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 3a0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNSLSSPNSL FTGHSLEVGP SYRLIMQGDc NFVLYDSGKP VWASNTGGLG DATA SEQUENCE SGcRLTLHNN GNLVIYDQSN RVIWQTKTNG KEDHYVLVLQ QDRNVVIYGP DATA SEQUENCE VVWATGSGPA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.143 176.094 0.081 0.000 1.182 1 V CA 0.000 62.340 62.300 0.066 0.000 1.235 1 V CB 0.000 31.862 31.823 0.064 0.000 1.184 2 N N 2.305 121.053 118.700 0.080 0.000 2.291 2 N HA 0.218 4.958 4.740 0.000 0.000 0.244 2 N C -0.315 175.252 175.510 0.096 0.000 1.216 2 N CA 0.376 53.482 53.050 0.093 0.000 0.879 2 N CB 1.106 39.649 38.487 0.092 0.000 1.167 2 N HN 0.964 nan 8.380 nan 0.000 0.515 3 S N -0.114 115.641 115.700 0.091 0.000 2.588 3 S HA 0.693 5.164 4.470 0.000 0.000 0.275 3 S C -1.278 173.376 174.600 0.090 0.000 1.130 3 S CA -0.887 57.370 58.200 0.095 0.000 0.855 3 S CB 2.323 65.574 63.200 0.084 0.000 1.116 3 S HN 0.124 nan 8.310 nan 0.000 0.472 4 L N 1.535 122.815 121.223 0.094 0.000 2.404 4 L HA 0.729 5.069 4.340 0.000 0.000 0.272 4 L C -0.937 175.984 176.870 0.084 0.000 0.980 4 L CA 0.041 54.927 54.840 0.076 0.000 0.836 4 L CB 1.973 44.069 42.059 0.062 0.000 1.238 4 L HN 0.834 nan 8.230 nan 0.000 0.408 5 S N 1.954 117.700 115.700 0.077 0.000 2.489 5 S HA 0.586 5.056 4.470 0.000 0.000 0.291 5 S C -0.190 174.473 174.600 0.105 0.000 1.151 5 S CA -0.494 57.766 58.200 0.100 0.000 1.082 5 S CB 1.300 64.548 63.200 0.081 0.000 1.019 5 S HN 0.828 nan 8.310 nan 0.000 0.492 6 S N 3.034 118.825 115.700 0.152 0.000 2.568 6 S HA 0.180 4.650 4.470 0.000 0.000 0.282 6 S C -2.090 172.617 174.600 0.178 0.000 1.338 6 S CA -0.696 57.586 58.200 0.136 0.000 1.045 6 S CB 0.145 63.459 63.200 0.190 0.000 0.873 6 S HN 0.587 nan 8.310 nan 0.000 0.516 7 P HA 0.206 nan 4.420 nan 0.000 0.259 7 P C -0.665 176.613 177.300 -0.037 0.000 1.530 7 P CA -0.452 62.653 63.100 0.008 0.000 1.022 7 P CB -0.098 31.612 31.700 0.016 0.000 1.514 8 N N 0.454 119.154 118.700 0.000 0.000 2.326 8 N HA 0.150 4.890 4.740 0.000 0.000 0.239 8 N C 0.297 175.750 175.510 -0.095 0.000 1.301 8 N CA 0.413 53.456 53.050 -0.013 0.000 0.909 8 N CB 0.348 38.852 38.487 0.029 0.000 1.156 8 N HN 0.019 nan 8.380 nan 0.000 0.462 9 S N 0.098 115.704 115.700 -0.157 0.000 2.600 9 S HA 0.481 4.951 4.470 0.000 0.000 0.300 9 S C -0.726 173.645 174.600 -0.383 0.000 1.087 9 S CA -0.668 57.300 58.200 -0.386 0.000 0.965 9 S CB 1.695 64.427 63.200 -0.780 0.000 1.089 9 S HN 0.384 nan 8.310 nan 0.000 0.496 10 L N 2.996 124.015 121.223 -0.341 0.000 2.277 10 L HA 0.582 4.922 4.340 0.000 0.000 0.284 10 L C -1.369 175.407 176.870 -0.157 0.000 1.028 10 L CA -0.226 54.542 54.840 -0.120 0.000 0.835 10 L CB -0.509 41.539 42.059 -0.018 0.000 1.215 10 L HN 0.508 nan 8.230 nan 0.000 0.425 11 F N 1.702 121.720 119.950 0.113 0.000 2.399 11 F HA 0.343 4.870 4.527 0.001 0.000 0.313 11 F C 1.424 177.394 175.800 0.283 0.000 1.202 11 F CA -0.275 57.840 58.000 0.190 0.000 1.192 11 F CB 0.314 39.420 39.000 0.176 0.000 1.256 11 F HN 0.385 nan 8.300 nan 0.000 0.558 12 T N 1.538 116.325 114.554 0.388 0.000 2.819 12 T HA 0.271 4.621 4.350 0.000 0.000 0.282 12 T C 1.068 175.818 174.700 0.084 0.000 1.013 12 T CA 1.240 63.463 62.100 0.206 0.000 1.159 12 T CB -0.300 68.662 68.868 0.158 0.000 1.007 12 T HN 1.060 nan 8.240 nan 0.000 0.514 13 G N 2.235 111.048 108.800 0.021 0.000 2.205 13 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 13 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 13 G C 0.127 174.910 174.900 -0.194 0.000 0.980 13 G CA 0.032 45.068 45.100 -0.107 0.000 0.632 13 G HN 0.846 nan 8.290 nan 0.000 0.533 14 H N 0.685 119.833 119.070 0.131 0.000 2.496 14 H HA 0.726 5.281 4.556 -0.000 0.000 0.342 14 H C 0.545 175.959 175.328 0.144 0.000 1.170 14 H CA 0.568 56.695 56.048 0.132 0.000 1.274 14 H CB 1.799 31.655 29.762 0.157 0.000 1.538 14 H HN 0.643 nan 8.280 nan 0.000 0.542 15 S N 0.902 116.762 115.700 0.267 0.000 2.625 15 S HA 0.527 4.997 4.470 0.000 0.000 0.271 15 S C -1.064 173.651 174.600 0.191 0.000 1.161 15 S CA -1.074 57.260 58.200 0.224 0.000 0.820 15 S CB 1.430 64.740 63.200 0.185 0.000 1.137 15 S HN 0.378 nan 8.310 nan 0.000 0.470 16 L N 0.809 122.141 121.223 0.181 0.000 2.334 16 L HA 0.699 5.040 4.340 0.000 0.000 0.275 16 L C -0.194 176.758 176.870 0.137 0.000 1.036 16 L CA -0.477 54.453 54.840 0.149 0.000 0.807 16 L CB 1.507 43.657 42.059 0.151 0.000 1.231 16 L HN 0.785 nan 8.230 nan 0.000 0.438 17 E N 1.688 121.961 120.200 0.121 0.000 2.331 17 E HA 0.505 4.855 4.350 0.000 0.000 0.275 17 E C -1.570 175.094 176.600 0.108 0.000 0.895 17 E CA -0.670 55.802 56.400 0.120 0.000 0.753 17 E CB 3.279 33.038 29.700 0.099 0.000 1.216 17 E HN 0.175 nan 8.360 nan 0.000 0.434 18 V N 2.144 122.132 119.914 0.125 0.000 2.385 18 V HA 0.360 4.480 4.120 0.000 0.000 0.277 18 V C 0.475 176.565 176.094 -0.007 0.000 1.012 18 V CA -0.785 61.567 62.300 0.087 0.000 0.832 18 V CB 1.361 33.285 31.823 0.169 0.000 1.028 18 V HN 0.829 nan 8.190 nan 0.000 0.436 19 G N 5.374 114.159 108.800 -0.025 0.000 2.568 19 G HA2 0.299 4.259 3.960 0.000 0.000 0.231 19 G HA3 0.299 4.259 3.960 0.000 0.000 0.231 19 G C -0.846 173.957 174.900 -0.160 0.000 1.261 19 G CA -0.248 44.811 45.100 -0.068 0.000 0.855 19 G HN 0.628 nan 8.290 nan 0.000 0.576 20 P HA 0.211 nan 4.420 nan 0.000 0.282 20 P C 0.587 177.831 177.300 -0.093 0.000 1.327 20 P CA -0.046 62.994 63.100 -0.101 0.000 0.949 20 P CB 1.184 32.838 31.700 -0.077 0.000 1.445 21 S N -1.583 114.011 115.700 -0.176 0.000 2.687 21 S HA 0.216 4.686 4.470 0.000 0.000 0.247 21 S C 0.185 174.883 174.600 0.164 0.000 1.050 21 S CA -0.315 57.855 58.200 -0.049 0.000 1.063 21 S CB -0.100 63.066 63.200 -0.055 0.000 1.039 21 S HN 0.182 nan 8.310 nan 0.000 0.580 22 Y N 2.132 122.459 120.300 0.046 0.000 2.326 22 Y HA 0.571 5.122 4.550 0.001 0.000 0.337 22 Y C 0.514 176.454 175.900 0.067 0.000 1.023 22 Y CA -0.943 57.189 58.100 0.054 0.000 1.143 22 Y CB 0.745 39.226 38.460 0.036 0.000 1.183 22 Y HN -0.063 nan 8.280 nan 0.000 0.485 23 R N 4.026 124.680 120.500 0.258 0.000 2.510 23 R HA 0.359 4.700 4.340 0.000 0.000 0.294 23 R C -2.241 174.168 176.300 0.182 0.000 1.056 23 R CA -0.947 55.273 56.100 0.201 0.000 0.918 23 R CB 1.165 31.575 30.300 0.183 0.000 1.187 23 R HN 0.656 nan 8.270 nan 0.000 0.437 24 L N 6.889 128.186 121.223 0.123 0.000 2.277 24 L HA 0.524 4.864 4.340 0.000 0.000 0.284 24 L C -1.047 175.913 176.870 0.151 0.000 1.028 24 L CA -0.303 54.558 54.840 0.035 0.000 0.835 24 L CB 1.114 43.161 42.059 -0.020 0.000 1.215 24 L HN 0.672 nan 8.230 nan 0.000 0.425 25 I N 5.034 125.707 120.570 0.172 0.000 2.509 25 I HA 0.405 4.575 4.170 0.000 0.000 0.293 25 I C -0.603 175.718 176.117 0.340 0.000 1.020 25 I CA -1.016 60.438 61.300 0.257 0.000 1.088 25 I CB 1.937 40.069 38.000 0.220 0.000 1.267 25 I HN 0.776 nan 8.210 nan 0.000 0.430 26 M N 7.569 127.371 119.600 0.338 0.000 2.319 26 M HA 0.295 4.775 4.480 0.000 0.000 0.343 26 M C -0.568 175.835 176.300 0.171 0.000 1.364 26 M CA 0.312 55.774 55.300 0.269 0.000 1.292 26 M CB -0.023 32.665 32.600 0.146 0.000 1.432 26 M HN 0.510 nan 8.290 nan 0.000 0.448 27 Q N 2.306 122.197 119.800 0.152 0.000 2.417 27 Q HA 0.277 4.617 4.340 0.000 0.000 0.241 27 Q C 1.212 177.256 176.000 0.072 0.000 1.008 27 Q CA 0.311 56.175 55.803 0.102 0.000 0.901 27 Q CB 0.616 29.414 28.738 0.100 0.000 1.259 27 Q HN 0.967 nan 8.270 nan 0.000 0.489 28 G N 1.281 110.113 108.800 0.052 0.000 2.509 28 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 28 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 28 G C 0.627 175.551 174.900 0.040 0.000 1.124 28 G CA 0.835 45.962 45.100 0.044 0.000 0.776 28 G HN 0.795 nan 8.290 nan 0.000 0.547 29 D N -1.584 118.838 120.400 0.036 0.000 2.325 29 D HA 0.044 4.685 4.640 0.000 0.000 0.225 29 D C 1.077 177.391 176.300 0.024 0.000 1.096 29 D CA -0.250 53.766 54.000 0.027 0.000 0.844 29 D CB -0.643 40.169 40.800 0.020 0.000 0.925 29 D HN 0.115 nan 8.370 nan 0.000 0.513 30 c N -0.437 118.182 118.600 0.033 0.000 4.741 30 c HA -0.208 4.362 4.570 0.000 0.000 0.252 30 c C 0.216 174.306 174.090 -0.000 0.000 1.314 30 c CA 0.258 56.602 56.329 0.025 0.000 1.567 30 c CB -2.749 39.776 42.510 0.024 0.000 1.662 30 c HN 0.600 nan 8.230 nan 0.000 0.684 31 N N 0.242 118.942 118.700 0.001 0.000 2.498 31 N HA 0.543 5.283 4.740 0.000 0.000 0.287 31 N C -0.880 174.650 175.510 0.033 0.000 1.097 31 N CA -0.161 52.863 53.050 -0.043 0.000 0.973 31 N CB 0.527 38.976 38.487 -0.064 0.000 1.153 31 N HN 0.317 nan 8.380 nan 0.000 0.472 32 F N 4.671 124.470 119.950 -0.252 0.000 2.308 32 F HA 0.450 4.977 4.527 -0.000 0.000 0.370 32 F C -1.026 174.660 175.800 -0.189 0.000 1.100 32 F CA -0.865 57.024 58.000 -0.185 0.000 1.108 32 F CB 0.196 39.035 39.000 -0.269 0.000 1.293 32 F HN 0.086 nan 8.300 nan 0.000 0.478 33 V N 6.842 126.597 119.914 -0.266 0.000 2.680 33 V HA 0.434 4.554 4.120 0.000 0.000 0.309 33 V C -0.916 174.940 176.094 -0.397 0.000 1.052 33 V CA -1.012 61.035 62.300 -0.421 0.000 0.908 33 V CB 1.885 33.406 31.823 -0.504 0.000 1.001 33 V HN 0.575 nan 8.190 nan 0.000 0.431 34 L N 4.708 125.718 121.223 -0.355 0.000 2.265 34 L HA 0.607 4.948 4.340 0.000 0.000 0.289 34 L C -1.226 175.462 176.870 -0.303 0.000 1.033 34 L CA 0.007 54.716 54.840 -0.218 0.000 0.814 34 L CB 0.553 42.552 42.059 -0.100 0.000 1.203 34 L HN 0.549 nan 8.230 nan 0.000 0.423 35 Y N 2.921 123.215 120.300 -0.009 0.000 2.387 35 Y HA 0.488 5.038 4.550 0.001 0.000 0.336 35 Y C -0.129 175.811 175.900 0.067 0.000 1.067 35 Y CA -0.496 57.615 58.100 0.018 0.000 1.114 35 Y CB 1.549 40.023 38.460 0.023 0.000 1.208 35 Y HN 0.541 nan 8.280 nan 0.000 0.458 36 D N 1.314 121.852 120.400 0.230 0.000 2.454 36 D HA 0.224 4.864 4.640 0.000 0.000 0.247 36 D C -0.490 175.935 176.300 0.207 0.000 1.129 36 D CA -0.262 53.890 54.000 0.254 0.000 0.877 36 D CB 0.689 41.590 40.800 0.169 0.000 1.082 36 D HN 0.583 nan 8.370 nan 0.000 0.537 37 S N 2.420 118.231 115.700 0.184 0.000 3.682 37 S HA -0.125 4.346 4.470 0.000 0.000 0.354 37 S C 1.249 175.905 174.600 0.094 0.000 1.034 37 S CA 1.142 59.406 58.200 0.107 0.000 1.084 37 S CB -1.510 61.740 63.200 0.085 0.000 0.903 37 S HN 1.145 nan 8.310 nan 0.000 0.470 38 G N 0.104 108.972 108.800 0.113 0.000 2.199 38 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 38 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 38 G C -0.136 174.888 174.900 0.207 0.000 0.982 38 G CA 0.762 45.905 45.100 0.071 0.000 0.632 38 G HN 0.813 nan 8.290 nan 0.000 0.529 39 K N 1.895 122.432 120.400 0.228 0.000 2.213 39 K HA 0.518 4.839 4.320 0.000 0.000 0.270 39 K C -2.435 174.264 176.600 0.163 0.000 1.002 39 K CA -2.306 54.096 56.287 0.192 0.000 0.868 39 K CB 1.973 34.531 32.500 0.098 0.000 1.093 39 K HN 0.043 nan 8.250 nan 0.000 0.454 40 P HA -0.013 nan 4.420 nan 0.000 0.276 40 P C 0.349 177.555 177.300 -0.157 0.000 1.253 40 P CA -0.190 62.743 63.100 -0.278 0.000 0.766 40 P CB 1.082 32.569 31.700 -0.355 0.000 0.845 41 V N 0.104 119.930 119.914 -0.146 0.000 3.605 41 V HA 0.470 4.590 4.120 0.000 0.000 0.284 41 V C -0.047 176.051 176.094 0.006 0.000 1.386 41 V CA -0.101 62.163 62.300 -0.060 0.000 1.053 41 V CB -0.634 31.165 31.823 -0.040 0.000 0.857 41 V HN 0.549 nan 8.190 nan 0.000 0.436 42 W N -0.455 120.691 121.300 -0.257 0.000 3.419 42 W HA 0.723 5.383 4.660 0.000 0.000 0.298 42 W C -1.285 175.038 176.519 -0.327 0.000 1.260 42 W CA 0.181 57.379 57.345 -0.244 0.000 1.199 42 W CB 1.293 30.616 29.460 -0.230 0.000 1.349 42 W HN 0.191 nan 8.180 nan 0.000 0.557 43 A N 1.707 123.555 122.820 -1.620 0.000 2.608 43 A HA 0.499 4.820 4.320 0.000 0.000 0.292 43 A C 0.205 176.730 177.584 -1.765 0.000 1.066 43 A CA -0.011 51.150 52.037 -1.459 0.000 0.676 43 A CB 0.917 19.474 19.000 -0.737 0.000 1.277 43 A HN 1.173 nan 8.150 nan 0.000 0.413 44 S N 0.240 115.198 115.700 -1.237 0.000 2.489 44 S HA 0.021 4.491 4.470 0.000 0.000 0.228 44 S C 0.509 174.742 174.600 -0.611 0.000 0.995 44 S CA 0.969 58.520 58.200 -1.082 0.000 0.934 44 S CB -0.787 61.533 63.200 -1.467 0.000 0.771 44 S HN 1.149 nan 8.310 nan 0.000 0.522 45 N N 1.000 119.404 118.700 -0.494 0.000 2.756 45 N HA -0.127 4.613 4.740 0.000 0.000 0.248 45 N C -0.104 175.299 175.510 -0.179 0.000 1.062 45 N CA 0.737 53.617 53.050 -0.284 0.000 0.696 45 N CB -1.743 36.614 38.487 -0.218 0.000 0.946 45 N HN 0.749 nan 8.380 nan 0.000 0.548 46 T N -3.627 110.813 114.554 -0.189 0.000 3.252 46 T HA 0.349 4.700 4.350 0.000 0.000 0.286 46 T C 0.927 175.590 174.700 -0.061 0.000 1.013 46 T CA 0.003 62.046 62.100 -0.095 0.000 0.914 46 T CB 0.583 69.397 68.868 -0.091 0.000 1.131 46 T HN 0.381 nan 8.240 nan 0.000 0.529 47 G N -0.025 108.732 108.800 -0.071 0.000 2.441 47 G HA2 0.423 4.383 3.960 0.000 0.000 0.243 47 G HA3 0.423 4.383 3.960 0.000 0.000 0.243 47 G C 1.216 176.105 174.900 -0.019 0.000 1.281 47 G CA 0.065 45.143 45.100 -0.037 0.000 0.854 47 G HN 1.172 nan 8.290 nan 0.000 0.560 48 G N 0.782 109.580 108.800 -0.004 0.000 2.245 48 G HA2 -0.297 3.664 3.960 0.000 0.000 0.264 48 G HA3 -0.297 3.664 3.960 0.000 0.000 0.264 48 G C 1.066 175.971 174.900 0.008 0.000 0.985 48 G CA 0.574 45.676 45.100 0.003 0.000 0.625 48 G HN 0.823 nan 8.290 nan 0.000 0.536 49 L N 0.804 122.032 121.223 0.009 0.000 2.645 49 L HA 0.519 4.859 4.340 0.000 0.000 0.234 49 L C 1.403 178.291 176.870 0.030 0.000 1.165 49 L CA 0.497 55.349 54.840 0.020 0.000 0.944 49 L CB -0.559 41.514 42.059 0.023 0.000 1.149 49 L HN 0.730 nan 8.230 nan 0.000 0.446 50 G N -0.739 108.079 108.800 0.029 0.000 2.336 50 G HA2 0.380 4.340 3.960 0.000 0.000 0.286 50 G HA3 0.380 4.340 3.960 0.000 0.000 0.286 50 G C -1.482 173.441 174.900 0.037 0.000 1.269 50 G CA 0.126 45.249 45.100 0.038 0.000 0.873 50 G HN 0.070 nan 8.290 nan 0.000 0.494 51 S N -2.511 113.217 115.700 0.047 0.000 2.578 51 S HA 0.627 5.097 4.470 0.000 0.000 0.272 51 S C 0.645 175.283 174.600 0.063 0.000 1.145 51 S CA 0.623 58.852 58.200 0.048 0.000 0.835 51 S CB 1.215 64.439 63.200 0.039 0.000 1.104 51 S HN 2.838 nan 8.310 nan 0.000 0.458 52 G N 0.058 108.900 108.800 0.071 0.000 2.249 52 G HA2 -0.241 3.720 3.960 0.000 0.000 0.273 52 G HA3 -0.241 3.720 3.960 0.000 0.000 0.273 52 G C 0.436 175.406 174.900 0.117 0.000 1.036 52 G CA 0.068 45.224 45.100 0.094 0.000 0.824 52 G HN 1.183 nan 8.290 nan 0.000 0.504 53 c N -0.137 118.523 118.600 0.101 0.000 2.595 53 c HA 0.806 5.376 4.570 0.000 0.000 0.384 53 c C 0.958 175.104 174.090 0.094 0.000 1.289 53 c CA -0.127 56.260 56.329 0.098 0.000 2.372 53 c CB 0.744 43.292 42.510 0.064 0.000 2.593 53 c HN 0.904 nan 8.230 nan 0.000 0.639 54 R N 1.014 121.549 120.500 0.058 0.000 2.740 54 R HA 0.802 5.143 4.340 0.000 0.000 0.273 54 R C -1.790 174.434 176.300 -0.126 0.000 0.998 54 R CA -0.790 55.274 56.100 -0.059 0.000 0.900 54 R CB 1.018 31.217 30.300 -0.167 0.000 1.223 54 R HN 0.544 nan 8.270 nan 0.000 0.466 55 L N 1.254 122.331 121.223 -0.243 0.000 2.295 55 L HA 0.552 4.893 4.340 0.000 0.000 0.285 55 L C -1.203 175.507 176.870 -0.266 0.000 1.035 55 L CA 0.286 54.937 54.840 -0.315 0.000 0.806 55 L CB 2.216 43.956 42.059 -0.531 0.000 1.214 55 L HN 0.838 nan 8.230 nan 0.000 0.426 56 T N 5.853 120.282 114.554 -0.207 0.000 2.881 56 T HA 0.477 4.828 4.350 0.000 0.000 0.290 56 T C -1.184 173.401 174.700 -0.192 0.000 1.000 56 T CA -0.325 61.658 62.100 -0.194 0.000 0.978 56 T CB 1.422 70.231 68.868 -0.099 0.000 0.997 56 T HN 0.491 nan 8.240 nan 0.000 0.443 57 L N 4.607 125.727 121.223 -0.172 0.000 2.272 57 L HA 0.450 4.790 4.340 0.000 0.000 0.289 57 L C -0.197 176.583 176.870 -0.150 0.000 1.032 57 L CA -0.244 54.546 54.840 -0.083 0.000 0.810 57 L CB 0.336 42.397 42.059 0.003 0.000 1.205 57 L HN 0.650 nan 8.230 nan 0.000 0.422 58 H N 3.400 122.458 119.070 -0.021 0.000 2.505 58 H HA 0.230 4.787 4.556 0.001 0.000 0.355 58 H C 0.248 175.571 175.328 -0.009 0.000 1.179 58 H CA -0.465 55.574 56.048 -0.015 0.000 1.343 58 H CB 1.100 30.838 29.762 -0.040 0.000 1.501 58 H HN 0.579 nan 8.280 nan 0.000 0.569 59 N N 1.275 120.046 118.700 0.118 0.000 2.609 59 N HA -0.128 4.612 4.740 0.000 0.000 0.190 59 N C 0.890 176.501 175.510 0.169 0.000 1.157 59 N CA 0.440 53.540 53.050 0.083 0.000 0.918 59 N CB 0.019 38.436 38.487 -0.117 0.000 0.978 59 N HN 0.583 nan 8.380 nan 0.000 0.448 60 N N -1.128 117.581 118.700 0.015 0.000 2.184 60 N HA 0.089 4.829 4.740 0.000 0.000 0.206 60 N C 1.008 176.149 175.510 -0.616 0.000 1.151 60 N CA 0.638 53.627 53.050 -0.100 0.000 0.878 60 N CB 0.452 38.899 38.487 -0.066 0.000 1.014 60 N HN 0.085 nan 8.380 nan 0.000 0.512 61 G N 0.400 108.656 108.800 -0.908 0.000 2.194 61 G HA2 -0.285 3.676 3.960 0.000 0.000 0.236 61 G HA3 -0.285 3.676 3.960 0.000 0.000 0.236 61 G C -0.225 174.441 174.900 -0.390 0.000 0.987 61 G CA -0.001 44.465 45.100 -1.057 0.000 0.635 61 G HN 0.601 nan 8.290 nan 0.000 0.520 62 N N 0.417 118.985 118.700 -0.221 0.000 2.458 62 N HA 0.515 5.256 4.740 0.000 0.000 0.270 62 N C -0.261 175.256 175.510 0.013 0.000 1.102 62 N CA -0.361 52.612 53.050 -0.128 0.000 0.967 62 N CB 0.924 39.305 38.487 -0.178 0.000 1.078 62 N HN 0.349 nan 8.380 nan 0.000 0.471 63 L N 4.730 125.931 121.223 -0.036 0.000 2.282 63 L HA 0.595 4.935 4.340 0.000 0.000 0.288 63 L C -1.141 175.721 176.870 -0.012 0.000 1.033 63 L CA -0.446 54.408 54.840 0.023 0.000 0.807 63 L CB 1.165 43.272 42.059 0.080 0.000 1.209 63 L HN 0.311 nan 8.230 nan 0.000 0.423 64 V N 5.722 125.624 119.914 -0.020 0.000 2.962 64 V HA 0.527 4.647 4.120 0.000 0.000 0.313 64 V C -0.368 175.579 176.094 -0.245 0.000 1.099 64 V CA -0.656 61.548 62.300 -0.161 0.000 0.971 64 V CB 2.268 33.869 31.823 -0.369 0.000 1.028 64 V HN 0.567 nan 8.190 nan 0.000 0.430 65 I N 2.683 123.143 120.570 -0.184 0.000 2.389 65 I HA 0.469 4.639 4.170 0.000 0.000 0.288 65 I C -1.358 174.609 176.117 -0.249 0.000 0.999 65 I CA -0.481 60.717 61.300 -0.170 0.000 1.129 65 I CB 1.454 39.460 38.000 0.009 0.000 1.288 65 I HN 0.512 nan 8.210 nan 0.000 0.444 66 Y N 3.800 124.120 120.300 0.033 0.000 2.387 66 Y HA 0.313 4.863 4.550 0.000 0.000 0.336 66 Y C 0.312 176.235 175.900 0.037 0.000 1.067 66 Y CA -1.071 57.053 58.100 0.040 0.000 1.114 66 Y CB 0.972 39.450 38.460 0.030 0.000 1.208 66 Y HN 0.572 nan 8.280 nan 0.000 0.458 67 D N -0.512 120.014 120.400 0.210 0.000 2.506 67 D HA 0.087 4.727 4.640 0.000 0.000 0.272 67 D C 0.954 177.330 176.300 0.127 0.000 1.214 67 D CA -0.580 53.500 54.000 0.134 0.000 1.067 67 D CB 0.391 41.251 40.800 0.100 0.000 1.117 67 D HN 0.601 nan 8.370 nan 0.000 0.578 68 Q N -0.718 119.139 119.800 0.095 0.000 2.181 68 Q HA -0.139 4.202 4.340 0.000 0.000 0.205 68 Q C 1.180 177.220 176.000 0.067 0.000 0.980 68 Q CA 1.413 57.265 55.803 0.081 0.000 0.862 68 Q CB -0.109 28.667 28.738 0.065 0.000 0.905 68 Q HN 0.456 nan 8.270 nan 0.000 0.429 69 S N 0.867 116.606 115.700 0.065 0.000 2.607 69 S HA 0.001 4.471 4.470 0.000 0.000 0.224 69 S C 0.261 174.890 174.600 0.047 0.000 0.969 69 S CA 0.511 58.741 58.200 0.050 0.000 0.927 69 S CB -0.156 63.073 63.200 0.047 0.000 0.772 69 S HN 0.597 nan 8.310 nan 0.000 0.533 70 N N 1.324 120.062 118.700 0.063 0.000 2.754 70 N HA -0.157 4.583 4.740 0.000 0.000 0.248 70 N C -0.576 174.982 175.510 0.080 0.000 1.093 70 N CA 0.451 53.515 53.050 0.023 0.000 0.699 70 N CB -0.618 37.835 38.487 -0.056 0.000 1.016 70 N HN 0.166 nan 8.380 nan 0.000 0.552 71 R N -0.319 120.283 120.500 0.170 0.000 2.732 71 R HA 0.537 4.877 4.340 0.000 0.000 0.278 71 R C -0.425 176.043 176.300 0.281 0.000 0.976 71 R CA -0.831 55.384 56.100 0.192 0.000 0.963 71 R CB 1.457 31.823 30.300 0.109 0.000 1.150 71 R HN 0.007 nan 8.270 nan 0.000 0.478 72 V N 4.926 124.979 119.914 0.232 0.000 2.508 72 V HA 0.024 4.144 4.120 0.000 0.000 0.281 72 V C 1.330 177.465 176.094 0.067 0.000 1.041 72 V CA 0.231 62.592 62.300 0.102 0.000 1.016 72 V CB 0.736 32.581 31.823 0.037 0.000 0.984 72 V HN 0.711 nan 8.190 nan 0.000 0.478 73 I N 1.103 121.713 120.570 0.067 0.000 4.227 73 I HA 0.517 4.688 4.170 0.000 0.000 0.334 73 I C -0.129 176.104 176.117 0.193 0.000 1.341 73 I CA -0.175 61.187 61.300 0.103 0.000 1.123 73 I CB 0.248 38.306 38.000 0.097 0.000 1.097 73 I HN 0.575 nan 8.210 nan 0.000 0.399 74 W N 2.248 123.501 121.300 -0.079 0.000 3.645 74 W HA 0.566 5.226 4.660 0.001 0.000 0.285 74 W C -2.186 174.275 176.519 -0.097 0.000 1.266 74 W CA -0.361 56.946 57.345 -0.064 0.000 1.212 74 W CB 0.812 30.250 29.460 -0.037 0.000 1.306 74 W HN 0.330 nan 8.180 nan 0.000 0.552 75 Q N 1.426 120.713 119.800 -0.855 0.000 2.527 75 Q HA 0.364 4.704 4.340 0.000 0.000 0.280 75 Q C -0.356 175.017 176.000 -1.046 0.000 0.977 75 Q CA -0.193 55.128 55.803 -0.803 0.000 0.837 75 Q CB 1.966 30.469 28.738 -0.392 0.000 1.454 75 Q HN 0.484 nan 8.270 nan 0.000 0.387 76 T N -1.934 112.183 114.554 -0.729 0.000 3.067 76 T HA 0.122 4.472 4.350 0.000 0.000 0.261 76 T C 0.247 174.762 174.700 -0.308 0.000 1.110 76 T CA 0.519 62.329 62.100 -0.483 0.000 1.113 76 T CB -0.315 68.400 68.868 -0.255 0.000 0.917 76 T HN 0.776 nan 8.240 nan 0.000 0.499 77 K N 1.755 121.983 120.400 -0.286 0.000 3.096 77 K HA -0.124 4.196 4.320 0.000 0.000 0.266 77 K C -0.426 176.074 176.600 -0.166 0.000 1.043 77 K CA 0.889 57.052 56.287 -0.208 0.000 0.758 77 K CB -2.541 29.848 32.500 -0.186 0.000 1.260 77 K HN 0.751 nan 8.250 nan 0.000 0.481 78 T N -1.112 113.338 114.554 -0.173 0.000 3.355 78 T HA 0.231 4.581 4.350 0.000 0.000 0.376 78 T C -0.089 174.505 174.700 -0.177 0.000 1.683 78 T CA -0.924 61.083 62.100 -0.154 0.000 1.269 78 T CB 0.161 68.938 68.868 -0.152 0.000 1.158 78 T HN 0.053 nan 8.240 nan 0.000 0.703 79 N N 2.149 120.761 118.700 -0.146 0.000 2.437 79 N HA 0.439 5.179 4.740 0.000 0.000 0.243 79 N C 0.458 175.907 175.510 -0.102 0.000 1.041 79 N CA -0.141 52.826 53.050 -0.139 0.000 0.940 79 N CB 1.798 40.215 38.487 -0.118 0.000 1.133 79 N HN 0.780 nan 8.380 nan 0.000 0.506 80 G N 0.809 109.544 108.800 -0.108 0.000 3.212 80 G HA2 0.172 4.132 3.960 0.000 0.000 0.188 80 G HA3 0.172 4.132 3.960 0.000 0.000 0.188 80 G C -0.401 174.521 174.900 0.036 0.000 1.254 80 G CA -0.321 44.766 45.100 -0.023 0.000 0.957 80 G HN 0.299 nan 8.290 nan 0.000 0.596 81 K N 0.805 121.276 120.400 0.118 0.000 2.382 81 K HA 0.092 4.412 4.320 0.000 0.000 0.275 81 K C -0.493 176.211 176.600 0.173 0.000 1.009 81 K CA -0.052 56.309 56.287 0.123 0.000 0.970 81 K CB 1.078 33.648 32.500 0.117 0.000 0.934 81 K HN 0.367 nan 8.250 nan 0.000 0.479 82 E N 2.837 123.096 120.200 0.098 0.000 2.299 82 E HA 0.052 4.403 4.350 0.000 0.000 0.272 82 E C -0.696 175.946 176.600 0.071 0.000 1.043 82 E CA 0.569 57.018 56.400 0.082 0.000 0.895 82 E CB 0.685 30.404 29.700 0.031 0.000 1.011 82 E HN 0.688 nan 8.360 nan 0.000 0.432 83 D N 2.360 122.796 120.400 0.059 0.000 5.013 83 D HA 0.204 4.844 4.640 0.000 0.000 0.274 83 D C -1.380 174.766 176.300 -0.255 0.000 1.868 83 D CA -0.305 53.670 54.000 -0.041 0.000 1.015 83 D CB 0.167 40.933 40.800 -0.057 0.000 2.054 83 D HN 0.499 nan 8.370 nan 0.000 0.607 84 H N -1.499 117.516 119.070 -0.092 0.000 3.038 84 H HA 0.603 5.160 4.556 0.001 0.000 0.362 84 H C -1.331 173.846 175.328 -0.252 0.000 1.167 84 H CA -0.423 55.614 56.048 -0.018 0.000 1.197 84 H CB 1.284 31.029 29.762 -0.029 0.000 1.840 84 H HN 0.139 nan 8.280 nan 0.000 0.540 85 Y N 0.168 120.561 120.300 0.155 0.000 2.669 85 Y HA 0.668 5.218 4.550 0.000 0.000 0.335 85 Y C -0.897 175.078 175.900 0.125 0.000 1.116 85 Y CA -1.060 57.117 58.100 0.127 0.000 1.081 85 Y CB 1.825 40.339 38.460 0.091 0.000 1.297 85 Y HN 0.429 nan 8.280 nan 0.000 0.484 86 V N 1.950 122.047 119.914 0.304 0.000 2.971 86 V HA 0.634 4.754 4.120 0.000 0.000 0.309 86 V C -1.953 174.278 176.094 0.228 0.000 1.130 86 V CA -0.806 61.626 62.300 0.221 0.000 0.964 86 V CB 2.222 34.149 31.823 0.173 0.000 1.029 86 V HN 0.623 nan 8.190 nan 0.000 0.427 87 L N 6.790 128.116 121.223 0.172 0.000 2.322 87 L HA 0.862 5.202 4.340 0.000 0.000 0.281 87 L C -1.081 175.882 176.870 0.156 0.000 1.014 87 L CA 0.080 55.010 54.840 0.151 0.000 0.815 87 L CB 1.723 43.856 42.059 0.124 0.000 1.247 87 L HN 0.483 nan 8.230 nan 0.000 0.421 88 V N 5.659 125.671 119.914 0.162 0.000 2.638 88 V HA 0.412 4.532 4.120 0.000 0.000 0.306 88 V C -0.794 175.360 176.094 0.101 0.000 1.052 88 V CA -0.676 61.715 62.300 0.151 0.000 0.885 88 V CB 1.800 33.748 31.823 0.208 0.000 0.999 88 V HN 0.697 nan 8.190 nan 0.000 0.424 89 L N 5.157 126.432 121.223 0.087 0.000 2.259 89 L HA 0.522 4.862 4.340 0.000 0.000 0.288 89 L C 0.116 177.037 176.870 0.086 0.000 1.051 89 L CA 0.509 55.381 54.840 0.053 0.000 0.824 89 L CB 0.799 42.900 42.059 0.070 0.000 1.206 89 L HN 0.732 nan 8.230 nan 0.000 0.429 90 Q N 2.850 122.693 119.800 0.071 0.000 2.260 90 Q HA 0.209 4.550 4.340 0.000 0.000 0.238 90 Q C 0.542 176.636 176.000 0.156 0.000 0.948 90 Q CA -0.618 55.245 55.803 0.101 0.000 0.895 90 Q CB 1.033 29.825 28.738 0.090 0.000 1.218 90 Q HN 0.642 nan 8.270 nan 0.000 0.470 91 Q N 1.200 121.094 119.800 0.156 0.000 2.364 91 Q HA -0.164 4.176 4.340 0.000 0.000 0.207 91 Q C 0.530 176.688 176.000 0.262 0.000 0.970 91 Q CA 1.202 57.129 55.803 0.206 0.000 0.888 91 Q CB -0.239 28.561 28.738 0.103 0.000 0.951 91 Q HN 0.715 nan 8.270 nan 0.000 0.469 92 D N 0.258 120.753 120.400 0.158 0.000 2.328 92 D HA -0.008 4.632 4.640 0.000 0.000 0.226 92 D C 0.802 177.130 176.300 0.047 0.000 1.066 92 D CA -0.045 54.025 54.000 0.117 0.000 0.861 92 D CB -0.113 40.725 40.800 0.063 0.000 0.912 92 D HN 0.289 nan 8.370 nan 0.000 0.521 93 R N -1.496 118.999 120.500 -0.008 0.000 3.840 93 R HA -0.190 4.150 4.340 0.000 0.000 0.464 93 R C -0.380 175.759 176.300 -0.269 0.000 0.986 93 R CA 0.709 56.572 56.100 -0.395 0.000 1.305 93 R CB -1.810 28.095 30.300 -0.658 0.000 1.950 93 R HN 0.238 nan 8.270 nan 0.000 0.526 94 N N 0.175 118.791 118.700 -0.139 0.000 2.513 94 N HA 0.309 5.049 4.740 0.000 0.000 0.274 94 N C -0.900 174.518 175.510 -0.152 0.000 1.189 94 N CA -0.035 52.926 53.050 -0.150 0.000 0.975 94 N CB 1.371 39.806 38.487 -0.087 0.000 1.157 94 N HN 0.055 nan 8.380 nan 0.000 0.465 95 V N 2.796 122.568 119.914 -0.236 0.000 2.378 95 V HA 0.469 4.589 4.120 0.000 0.000 0.288 95 V C -0.390 175.584 176.094 -0.200 0.000 1.016 95 V CA -0.638 61.531 62.300 -0.219 0.000 0.840 95 V CB 1.369 32.963 31.823 -0.381 0.000 0.994 95 V HN 0.384 nan 8.190 nan 0.000 0.431 96 V N 5.899 125.748 119.914 -0.107 0.000 2.876 96 V HA 0.552 4.672 4.120 0.000 0.000 0.312 96 V C -0.416 175.591 176.094 -0.146 0.000 1.085 96 V CA -0.656 61.522 62.300 -0.203 0.000 0.945 96 V CB 2.501 34.100 31.823 -0.372 0.000 1.017 96 V HN 0.658 nan 8.190 nan 0.000 0.428 97 I N 3.595 124.042 120.570 -0.205 0.000 2.321 97 I HA 0.479 4.649 4.170 0.000 0.000 0.291 97 I C -1.142 174.907 176.117 -0.113 0.000 0.998 97 I CA -0.336 60.936 61.300 -0.047 0.000 1.227 97 I CB 1.029 39.020 38.000 -0.016 0.000 1.368 97 I HN 0.543 nan 8.210 nan 0.000 0.466 98 Y N 3.833 124.218 120.300 0.142 0.000 2.509 98 Y HA 0.835 5.385 4.550 0.000 0.000 0.341 98 Y C 0.622 176.643 175.900 0.201 0.000 1.038 98 Y CA -0.607 57.577 58.100 0.139 0.000 1.089 98 Y CB 2.402 40.910 38.460 0.080 0.000 1.241 98 Y HN 0.644 nan 8.280 nan 0.000 0.468 99 G N 1.844 110.826 108.800 0.303 0.000 2.328 99 G HA2 0.354 4.314 3.960 0.000 0.000 0.299 99 G HA3 0.354 4.314 3.960 0.000 0.000 0.299 99 G C -3.188 171.699 174.900 -0.023 0.000 1.435 99 G CA -1.126 43.936 45.100 -0.064 0.000 0.865 99 G HN 0.395 nan 8.290 nan 0.000 0.601 100 P HA 0.534 nan 4.420 nan 0.000 0.318 100 P C 0.107 177.275 177.300 -0.221 0.000 1.309 100 P CA -0.387 62.412 63.100 -0.501 0.000 0.736 100 P CB 0.446 31.966 31.700 -0.299 0.000 1.440 101 V N 0.322 120.137 119.914 -0.164 0.000 2.585 101 V HA -0.029 4.091 4.120 0.000 0.000 0.296 101 V C 1.633 177.725 176.094 -0.003 0.000 1.035 101 V CA 0.265 62.531 62.300 -0.057 0.000 1.084 101 V CB 0.892 32.691 31.823 -0.039 0.000 0.953 101 V HN 0.276 nan 8.190 nan 0.000 0.483 102 V N 4.157 124.100 119.914 0.048 0.000 2.922 102 V HA 0.249 4.369 4.120 0.000 0.000 0.242 102 V C 0.080 176.298 176.094 0.206 0.000 1.094 102 V CA 0.540 62.898 62.300 0.097 0.000 1.106 102 V CB 0.542 32.419 31.823 0.090 0.000 0.799 102 V HN 0.903 nan 8.190 nan 0.000 0.474 103 W N -1.206 120.072 121.300 -0.037 0.000 3.275 103 W HA 0.642 5.302 4.660 0.000 0.000 0.306 103 W C -1.587 174.909 176.519 -0.039 0.000 1.259 103 W CA -0.219 57.106 57.345 -0.033 0.000 1.194 103 W CB 1.199 30.641 29.460 -0.030 0.000 1.375 103 W HN -0.033 nan 8.180 nan 0.000 0.564 104 A N 1.667 123.940 122.820 -0.910 0.000 2.574 104 A HA 0.524 4.844 4.320 0.000 0.000 0.297 104 A C 0.345 177.141 177.584 -1.314 0.000 1.062 104 A CA 0.041 51.548 52.037 -0.883 0.000 0.686 104 A CB 1.294 20.035 19.000 -0.432 0.000 1.285 104 A HN 1.026 nan 8.150 nan 0.000 0.403 105 T N -1.516 112.456 114.554 -0.969 0.000 2.985 105 T HA 0.351 4.701 4.350 0.000 0.000 0.266 105 T C 1.540 176.020 174.700 -0.367 0.000 1.076 105 T CA 1.364 63.080 62.100 -0.641 0.000 1.135 105 T CB -0.189 68.502 68.868 -0.295 0.000 0.890 105 T HN 2.661 nan 8.240 nan 0.000 0.480 106 G N 1.261 109.872 108.800 -0.315 0.000 2.136 106 G HA2 -0.309 3.652 3.960 0.000 0.000 0.242 106 G HA3 -0.309 3.652 3.960 0.000 0.000 0.242 106 G C 0.903 175.719 174.900 -0.141 0.000 0.989 106 G CA 0.745 45.720 45.100 -0.207 0.000 0.682 106 G HN 1.185 nan 8.290 nan 0.000 0.522 107 S N -0.820 114.801 115.700 -0.131 0.000 2.603 107 S HA 0.541 5.011 4.470 0.000 0.000 0.220 107 S C 1.123 175.681 174.600 -0.070 0.000 0.967 107 S CA 0.931 59.081 58.200 -0.083 0.000 0.920 107 S CB 0.789 63.951 63.200 -0.063 0.000 0.773 107 S HN 1.893 nan 8.310 nan 0.000 0.529 108 G N 1.513 110.261 108.800 -0.086 0.000 2.649 108 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 108 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 108 G C -3.171 171.677 174.900 -0.088 0.000 1.426 108 G CA -1.251 43.806 45.100 -0.072 0.000 0.794 108 G HN 0.169 nan 8.290 nan 0.000 0.483 109 P HA 0.580 nan 4.420 nan 0.000 0.271 109 P C -0.287 176.990 177.300 -0.039 0.000 1.216 109 P CA 0.163 63.233 63.100 -0.051 0.000 0.771 109 P CB 1.562 33.236 31.700 -0.043 0.000 0.864 110 A N 0.000 122.802 122.820 -0.030 0.000 2.254 110 A HA 0.000 4.320 4.320 0.000 0.000 0.244 110 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 110 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486