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 1msa_1_D DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL STGEFLNYGS FVFIMQEDcN LVLYDVDKPI WATNTGGLSR DATA SEQUENCE ScFLSMQTDG NLVVYNPSNK PIWASNTGGQ NGNYVCILQK DRNVVIYGTD DATA SEQUENCE RWATGTHTG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.394 176.300 0.157 0.000 2.045 1 D CA 0.000 54.073 54.000 0.122 0.000 0.868 1 D CB 0.000 40.864 40.800 0.106 0.000 0.688 2 N N 1.470 120.267 118.700 0.161 0.000 2.236 2 N HA 0.152 4.892 4.740 -0.000 0.000 0.196 2 N C -0.058 175.488 175.510 0.060 0.000 1.114 2 N CA 0.176 53.322 53.050 0.161 0.000 0.859 2 N CB 0.528 39.146 38.487 0.218 0.000 0.982 2 N HN 0.401 nan 8.380 nan 0.000 0.493 3 I N 0.850 121.426 120.570 0.011 0.000 2.465 3 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 3 I C -1.239 174.789 176.117 -0.148 0.000 1.014 3 I CA -1.183 60.033 61.300 -0.140 0.000 1.093 3 I CB 2.418 40.216 38.000 -0.338 0.000 1.267 3 I HN -0.135 nan 8.210 nan 0.000 0.431 4 L N 7.407 128.545 121.223 -0.141 0.000 2.298 4 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 4 L C -1.182 175.641 176.870 -0.079 0.000 1.013 4 L CA -0.119 54.710 54.840 -0.017 0.000 0.824 4 L CB 0.601 42.717 42.059 0.096 0.000 1.221 4 L HN 0.292 nan 8.230 nan 0.000 0.418 5 Y N 1.821 122.179 120.300 0.097 0.000 2.307 5 Y HA 0.417 4.967 4.550 -0.000 0.000 0.324 5 Y C 1.092 177.058 175.900 0.109 0.000 1.238 5 Y CA -0.202 57.956 58.100 0.096 0.000 1.280 5 Y CB 1.058 39.558 38.460 0.067 0.000 1.248 5 Y HN 0.706 nan 8.280 nan 0.000 0.508 6 S N 0.441 116.315 115.700 0.289 0.000 2.549 6 S HA 0.370 4.840 4.470 -0.000 0.000 0.286 6 S C 1.104 175.818 174.600 0.189 0.000 1.314 6 S CA 0.006 58.345 58.200 0.232 0.000 1.062 6 S CB 0.395 63.762 63.200 0.279 0.000 0.865 6 S HN 1.385 nan 8.310 nan 0.000 0.498 7 G N 1.668 110.562 108.800 0.157 0.000 2.176 7 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 7 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 7 G C -0.282 174.689 174.900 0.119 0.000 0.986 7 G CA 0.051 45.223 45.100 0.120 0.000 0.643 7 G HN 0.776 nan 8.290 nan 0.000 0.522 8 E N 0.390 120.681 120.200 0.151 0.000 2.235 8 E HA 0.660 5.010 4.350 -0.000 0.000 0.265 8 E C 0.083 176.778 176.600 0.158 0.000 0.940 8 E CA -0.107 56.379 56.400 0.144 0.000 0.819 8 E CB 1.848 31.655 29.700 0.178 0.000 1.206 8 E HN 0.400 nan 8.360 nan 0.000 0.409 9 T N -1.407 113.232 114.554 0.141 0.000 2.906 9 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 9 T C -0.713 174.074 174.700 0.144 0.000 1.075 9 T CA -0.882 61.328 62.100 0.182 0.000 1.005 9 T CB 0.712 69.707 68.868 0.211 0.000 1.136 9 T HN 0.256 nan 8.240 nan 0.000 0.498 10 L N 2.596 123.924 121.223 0.175 0.000 2.298 10 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 10 L C 0.394 177.360 176.870 0.161 0.000 1.013 10 L CA -0.773 54.142 54.840 0.125 0.000 0.824 10 L CB 1.769 43.894 42.059 0.109 0.000 1.221 10 L HN 0.792 nan 8.230 nan 0.000 0.418 11 S N 0.715 116.478 115.700 0.106 0.000 2.655 11 S HA 0.239 4.709 4.470 -0.000 0.000 0.265 11 S C 0.146 174.819 174.600 0.120 0.000 1.240 11 S CA -0.707 57.566 58.200 0.121 0.000 0.986 11 S CB 0.887 64.113 63.200 0.044 0.000 0.985 11 S HN 0.600 nan 8.310 nan 0.000 0.562 12 T N 1.831 116.462 114.554 0.128 0.000 2.905 12 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 12 T C 1.440 176.197 174.700 0.095 0.000 1.024 12 T CA 0.786 62.950 62.100 0.107 0.000 1.151 12 T CB -0.247 68.679 68.868 0.097 0.000 0.987 12 T HN 1.108 nan 8.240 nan 0.000 0.535 13 G N 2.601 111.466 108.800 0.109 0.000 2.179 13 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 13 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 13 G C -0.053 174.979 174.900 0.221 0.000 0.977 13 G CA 0.026 45.214 45.100 0.146 0.000 0.641 13 G HN 0.733 nan 8.290 nan 0.000 0.533 14 E N -0.341 119.943 120.200 0.139 0.000 2.319 14 E HA 0.655 5.005 4.350 -0.000 0.000 0.268 14 E C 0.052 176.722 176.600 0.118 0.000 1.050 14 E CA -0.165 56.249 56.400 0.022 0.000 0.878 14 E CB 0.825 30.498 29.700 -0.045 0.000 1.066 14 E HN 0.585 nan 8.360 nan 0.000 0.406 15 F N -1.229 118.773 119.950 0.088 0.000 2.745 15 F HA 0.537 5.064 4.527 -0.000 0.000 0.316 15 F C -1.587 174.311 175.800 0.163 0.000 1.155 15 F CA -1.315 56.755 58.000 0.117 0.000 0.937 15 F CB 0.786 39.859 39.000 0.123 0.000 1.361 15 F HN 0.147 nan 8.300 nan 0.000 0.472 16 L N 2.647 124.152 121.223 0.471 0.000 2.325 16 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 16 L C -0.909 176.271 176.870 0.517 0.000 1.023 16 L CA -0.849 54.226 54.840 0.392 0.000 0.811 16 L CB 1.787 44.063 42.059 0.361 0.000 1.249 16 L HN 0.851 nan 8.230 nan 0.000 0.431 17 N N 2.142 121.101 118.700 0.432 0.000 2.284 17 N HA 0.398 5.138 4.740 -0.000 0.000 0.289 17 N C -1.748 173.963 175.510 0.335 0.000 1.179 17 N CA -0.593 52.690 53.050 0.389 0.000 0.774 17 N CB 2.824 41.542 38.487 0.386 0.000 1.548 17 N HN 0.545 nan 8.380 nan 0.000 0.473 18 Y N 0.274 120.667 120.300 0.156 0.000 2.275 18 Y HA 0.399 4.949 4.550 -0.000 0.000 0.319 18 Y C 0.623 176.455 175.900 -0.113 0.000 1.204 18 Y CA 0.664 58.811 58.100 0.078 0.000 1.136 18 Y CB 0.586 39.142 38.460 0.160 0.000 1.228 18 Y HN 1.105 nan 8.280 nan 0.000 0.413 19 G N 2.953 111.369 108.800 -0.640 0.000 2.629 19 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.313 19 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.313 19 G C 1.023 175.704 174.900 -0.363 0.000 1.217 19 G CA 0.951 45.728 45.100 -0.538 0.000 0.994 19 G HN 1.514 nan 8.290 nan 0.000 0.549 20 S N 0.122 115.529 115.700 -0.488 0.000 2.556 20 S HA 0.503 4.973 4.470 -0.000 0.000 0.216 20 S C 0.420 174.999 174.600 -0.034 0.000 0.970 20 S CA 0.296 58.351 58.200 -0.243 0.000 0.912 20 S CB 0.141 63.234 63.200 -0.179 0.000 0.790 20 S HN 0.572 nan 8.310 nan 0.000 0.504 21 F N 2.105 122.126 119.950 0.120 0.000 2.420 21 F HA 0.623 5.150 4.527 -0.000 0.000 0.352 21 F C 0.010 175.916 175.800 0.176 0.000 1.108 21 F CA -2.053 56.041 58.000 0.157 0.000 1.162 21 F CB 0.804 39.907 39.000 0.173 0.000 1.118 21 F HN -0.149 nan 8.300 nan 0.000 0.510 22 V N 4.751 124.900 119.914 0.391 0.000 2.525 22 V HA 0.313 4.433 4.120 -0.000 0.000 0.299 22 V C -1.157 175.201 176.094 0.441 0.000 1.034 22 V CA -0.789 61.702 62.300 0.318 0.000 0.863 22 V CB 1.949 33.832 31.823 0.099 0.000 0.999 22 V HN 0.510 nan 8.190 nan 0.000 0.423 23 F N 6.707 126.815 119.950 0.263 0.000 2.311 23 F HA 0.647 5.174 4.527 -0.000 0.000 0.371 23 F C -0.432 175.531 175.800 0.271 0.000 1.083 23 F CA -0.867 57.262 58.000 0.215 0.000 1.113 23 F CB 0.797 39.888 39.000 0.151 0.000 1.349 23 F HN 0.445 nan 8.300 nan 0.000 0.470 24 I N 6.920 127.539 120.570 0.083 0.000 2.474 24 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 24 I C -0.792 175.291 176.117 -0.057 0.000 1.005 24 I CA -1.223 60.145 61.300 0.113 0.000 1.113 24 I CB 1.672 39.801 38.000 0.214 0.000 1.289 24 I HN 0.598 nan 8.210 nan 0.000 0.436 25 M N 7.652 127.241 119.600 -0.018 0.000 2.497 25 M HA 0.278 4.758 4.480 -0.000 0.000 0.336 25 M C -0.458 175.859 176.300 0.027 0.000 1.378 25 M CA 0.259 55.534 55.300 -0.041 0.000 1.375 25 M CB -0.060 32.540 32.600 0.000 0.000 1.337 25 M HN 0.511 nan 8.290 nan 0.000 0.461 26 Q N 1.624 121.431 119.800 0.012 0.000 2.492 26 Q HA 0.011 4.351 4.340 -0.000 0.000 0.238 26 Q C 0.775 176.794 176.000 0.032 0.000 1.045 26 Q CA -0.116 55.709 55.803 0.037 0.000 0.934 26 Q CB 0.654 29.414 28.738 0.036 0.000 1.276 26 Q HN 0.670 nan 8.270 nan 0.000 0.521 27 E N 1.208 121.431 120.200 0.039 0.000 2.204 27 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 27 E C 0.643 177.257 176.600 0.024 0.000 0.989 27 E CA 1.186 57.608 56.400 0.038 0.000 0.824 27 E CB 0.191 29.914 29.700 0.037 0.000 0.756 27 E HN 0.635 nan 8.360 nan 0.000 0.477 28 D N -1.138 119.269 120.400 0.012 0.000 2.336 28 D HA -0.063 4.577 4.640 -0.000 0.000 0.229 28 D C 0.701 176.993 176.300 -0.014 0.000 1.061 28 D CA 0.107 54.107 54.000 0.000 0.000 0.875 28 D CB -0.532 40.265 40.800 -0.004 0.000 0.904 28 D HN 0.164 nan 8.370 nan 0.000 0.525 29 c N -0.951 117.639 118.600 -0.016 0.000 4.741 29 c HA -0.200 4.370 4.570 -0.000 0.000 0.252 29 c C 0.378 174.419 174.090 -0.082 0.000 1.314 29 c CA -0.019 56.290 56.329 -0.034 0.000 1.567 29 c CB -3.037 39.459 42.510 -0.023 0.000 1.662 29 c HN 0.581 nan 8.230 nan 0.000 0.684 30 N N 0.834 119.478 118.700 -0.093 0.000 2.472 30 N HA 0.538 5.278 4.740 -0.000 0.000 0.277 30 N C -0.687 174.710 175.510 -0.189 0.000 1.081 30 N CA -0.233 52.721 53.050 -0.160 0.000 0.973 30 N CB 0.781 39.184 38.487 -0.141 0.000 1.105 30 N HN 0.446 nan 8.380 nan 0.000 0.470 31 L N 5.315 126.360 121.223 -0.297 0.000 2.259 31 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 31 L C -1.233 175.462 176.870 -0.291 0.000 1.051 31 L CA -0.425 54.217 54.840 -0.331 0.000 0.824 31 L CB 0.564 42.373 42.059 -0.416 0.000 1.206 31 L HN 0.235 nan 8.230 nan 0.000 0.429 32 V N 5.288 125.064 119.914 -0.231 0.000 2.715 32 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 32 V C -0.494 175.572 176.094 -0.047 0.000 1.054 32 V CA -0.825 61.349 62.300 -0.210 0.000 0.928 32 V CB 1.816 33.358 31.823 -0.468 0.000 1.007 32 V HN 0.645 nan 8.190 nan 0.000 0.437 33 L N 4.348 125.639 121.223 0.113 0.000 2.280 33 L HA 0.611 4.951 4.340 -0.000 0.000 0.287 33 L C -1.229 175.644 176.870 0.005 0.000 1.023 33 L CA 0.096 55.095 54.840 0.266 0.000 0.819 33 L CB 0.602 42.867 42.059 0.342 0.000 1.212 33 L HN 0.551 nan 8.230 nan 0.000 0.420 34 Y N 2.605 123.023 120.300 0.197 0.000 2.420 34 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 34 Y C -0.169 175.850 175.900 0.197 0.000 1.094 34 Y CA -0.544 57.643 58.100 0.145 0.000 1.126 34 Y CB 1.602 40.115 38.460 0.089 0.000 1.217 34 Y HN 0.535 nan 8.280 nan 0.000 0.462 35 D N 2.485 123.096 120.400 0.352 0.000 2.462 35 D HA 0.471 5.111 4.640 -0.000 0.000 0.249 35 D C 0.154 176.602 176.300 0.246 0.000 1.117 35 D CA 0.087 54.303 54.000 0.360 0.000 0.900 35 D CB 0.313 41.293 40.800 0.299 0.000 1.039 35 D HN 0.450 nan 8.370 nan 0.000 0.516 36 V N 2.988 123.014 119.914 0.187 0.000 0.688 36 V HA -0.372 3.747 4.120 -0.000 0.000 0.092 36 V C 1.272 177.407 176.094 0.067 0.000 0.816 36 V CA 1.809 64.158 62.300 0.082 0.000 3.105 36 V CB -1.086 30.773 31.823 0.061 0.000 0.212 36 V HN 0.760 nan 8.190 nan 0.000 0.133 37 D N 0.664 121.099 120.400 0.059 0.000 2.368 37 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 37 D C 0.393 176.792 176.300 0.165 0.000 1.112 37 D CA 0.291 54.313 54.000 0.037 0.000 0.834 37 D CB 0.273 41.068 40.800 -0.009 0.000 0.953 37 D HN 0.734 nan 8.370 nan 0.000 0.505 38 K N 1.600 122.130 120.400 0.218 0.000 2.213 38 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 38 K C -2.785 173.958 176.600 0.238 0.000 1.002 38 K CA -2.074 54.333 56.287 0.200 0.000 0.868 38 K CB 1.584 34.160 32.500 0.127 0.000 1.093 38 K HN -0.188 nan 8.250 nan 0.000 0.454 39 P HA 0.049 nan 4.420 nan 0.000 0.275 39 P C 0.167 177.439 177.300 -0.046 0.000 1.276 39 P CA -0.240 62.797 63.100 -0.105 0.000 0.782 39 P CB 0.467 32.098 31.700 -0.115 0.000 0.851 40 I N 1.072 121.626 120.570 -0.027 0.000 2.731 40 I HA 0.167 4.337 4.170 -0.000 0.000 0.260 40 I C 0.483 176.672 176.117 0.120 0.000 1.138 40 I CA 0.786 62.113 61.300 0.045 0.000 1.461 40 I CB -0.450 37.578 38.000 0.047 0.000 1.128 40 I HN 0.415 nan 8.210 nan 0.000 0.438 41 W N 0.395 121.616 121.300 -0.131 0.000 3.363 41 W HA 0.603 5.263 4.660 -0.000 0.000 0.306 41 W C -1.618 174.806 176.519 -0.158 0.000 1.253 41 W CA -0.494 56.784 57.345 -0.111 0.000 1.195 41 W CB 1.261 30.679 29.460 -0.070 0.000 1.366 41 W HN -0.086 nan 8.180 nan 0.000 0.551 42 A N 1.546 123.793 122.820 -0.955 0.000 2.609 42 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 42 A C 0.301 176.984 177.584 -1.502 0.000 1.096 42 A CA -0.002 51.465 52.037 -0.950 0.000 0.684 42 A CB 1.253 19.935 19.000 -0.531 0.000 1.282 42 A HN 0.916 nan 8.150 nan 0.000 0.412 43 T N -1.145 112.731 114.554 -1.129 0.000 3.088 43 T HA 0.071 4.421 4.350 -0.000 0.000 0.259 43 T C 0.470 174.824 174.700 -0.577 0.000 1.122 43 T CA 0.740 62.202 62.100 -1.062 0.000 1.095 43 T CB -0.387 67.751 68.868 -1.217 0.000 0.930 43 T HN 0.877 nan 8.240 nan 0.000 0.508 44 N N 1.484 119.905 118.700 -0.466 0.000 2.758 44 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 44 N C 0.418 175.817 175.510 -0.184 0.000 1.076 44 N CA 1.345 54.227 53.050 -0.279 0.000 0.696 44 N CB -1.936 36.410 38.487 -0.236 0.000 0.979 44 N HN 0.835 nan 8.380 nan 0.000 0.550 45 T N -3.985 110.453 114.554 -0.193 0.000 3.129 45 T HA 0.323 4.673 4.350 -0.000 0.000 0.267 45 T C 1.019 175.664 174.700 -0.091 0.000 1.018 45 T CA 0.127 62.160 62.100 -0.112 0.000 0.903 45 T CB 0.514 69.327 68.868 -0.092 0.000 1.067 45 T HN 0.383 nan 8.240 nan 0.000 0.549 46 G N 0.266 109.004 108.800 -0.104 0.000 2.272 46 G HA2 0.404 4.364 3.960 -0.000 0.000 0.247 46 G HA3 0.404 4.364 3.960 -0.000 0.000 0.247 46 G C 1.209 176.081 174.900 -0.046 0.000 1.272 46 G CA 0.054 45.111 45.100 -0.072 0.000 0.921 46 G HN 1.135 nan 8.290 nan 0.000 0.495 47 G N 1.473 110.255 108.800 -0.030 0.000 2.199 47 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 47 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 47 G C 1.283 176.175 174.900 -0.014 0.000 0.982 47 G CA 0.505 45.594 45.100 -0.018 0.000 0.632 47 G HN 0.692 nan 8.290 nan 0.000 0.529 48 L N -0.266 120.946 121.223 -0.017 0.000 2.291 48 L HA 0.338 4.678 4.340 -0.000 0.000 0.214 48 L C 1.543 178.413 176.870 -0.001 0.000 1.120 48 L CA 1.444 56.279 54.840 -0.009 0.000 0.799 48 L CB 0.001 42.054 42.059 -0.010 0.000 0.925 48 L HN 0.413 nan 8.230 nan 0.000 0.446 49 S N -2.141 113.559 115.700 0.000 0.000 2.755 49 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 49 S C -1.489 173.119 174.600 0.013 0.000 1.207 49 S CA -0.793 57.413 58.200 0.010 0.000 0.892 49 S CB 1.332 64.541 63.200 0.015 0.000 1.240 49 S HN -0.049 nan 8.310 nan 0.000 0.525 50 R N 0.532 121.047 120.500 0.025 0.000 2.698 50 R HA 0.533 4.873 4.340 -0.000 0.000 0.275 50 R C -0.871 175.459 176.300 0.051 0.000 1.001 50 R CA -0.246 55.873 56.100 0.031 0.000 0.896 50 R CB 1.389 31.707 30.300 0.029 0.000 1.218 50 R HN 0.936 nan 8.270 nan 0.000 0.462 51 S N 0.002 115.737 115.700 0.058 0.000 3.682 51 S HA -0.167 4.303 4.470 -0.000 0.000 0.354 51 S C 0.408 175.086 174.600 0.129 0.000 1.034 51 S CA 0.628 58.880 58.200 0.087 0.000 1.084 51 S CB -1.764 61.488 63.200 0.085 0.000 0.903 51 S HN 0.618 nan 8.310 nan 0.000 0.470 52 c N 1.545 120.203 118.600 0.097 0.000 2.580 52 c HA 0.700 5.270 4.570 -0.000 0.000 0.371 52 c C 0.637 174.839 174.090 0.188 0.000 1.308 52 c CA -0.477 55.904 56.329 0.087 0.000 2.428 52 c CB -0.482 42.028 42.510 0.001 0.000 2.529 52 c HN 0.661 nan 8.230 nan 0.000 0.657 53 F N 0.586 120.600 119.950 0.108 0.000 2.563 53 F HA 0.759 5.286 4.527 -0.000 0.000 0.316 53 F C -1.013 174.869 175.800 0.136 0.000 1.076 53 F CA -1.443 56.623 58.000 0.110 0.000 0.921 53 F CB 0.685 39.752 39.000 0.112 0.000 1.209 53 F HN 0.333 nan 8.300 nan 0.000 0.462 54 L N 2.543 123.930 121.223 0.273 0.000 2.295 54 L HA 0.663 5.003 4.340 -0.000 0.000 0.285 54 L C -0.505 176.539 176.870 0.289 0.000 1.035 54 L CA 0.054 55.004 54.840 0.183 0.000 0.806 54 L CB 1.460 43.593 42.059 0.122 0.000 1.214 54 L HN 0.805 nan 8.230 nan 0.000 0.426 55 S N 5.229 121.080 115.700 0.252 0.000 2.552 55 S HA 0.551 5.021 4.470 -0.000 0.000 0.314 55 S C -0.561 174.156 174.600 0.194 0.000 1.099 55 S CA -0.686 57.691 58.200 0.294 0.000 1.070 55 S CB 0.778 64.254 63.200 0.460 0.000 0.998 55 S HN 0.677 nan 8.310 nan 0.000 0.474 56 M N 5.630 125.338 119.600 0.180 0.000 2.151 56 M HA 0.370 4.850 4.480 -0.000 0.000 0.349 56 M C -0.246 176.128 176.300 0.123 0.000 1.284 56 M CA 0.153 55.533 55.300 0.134 0.000 1.173 56 M CB 0.207 32.892 32.600 0.141 0.000 1.469 56 M HN 0.613 nan 8.290 nan 0.000 0.439 57 Q N 1.447 121.294 119.800 0.079 0.000 2.382 57 Q HA 0.234 4.574 4.340 -0.000 0.000 0.229 57 Q C 0.994 177.034 176.000 0.067 0.000 1.006 57 Q CA 0.285 56.135 55.803 0.078 0.000 0.916 57 Q CB 0.683 29.455 28.738 0.057 0.000 1.235 57 Q HN 0.792 nan 8.270 nan 0.000 0.512 58 T N -2.826 111.794 114.554 0.109 0.000 3.163 58 T HA -0.076 4.274 4.350 -0.000 0.000 0.260 58 T C 0.535 175.347 174.700 0.187 0.000 1.156 58 T CA 0.857 63.065 62.100 0.181 0.000 1.072 58 T CB -0.156 68.799 68.868 0.145 0.000 0.937 58 T HN 0.662 nan 8.240 nan 0.000 0.528 59 D N -0.074 120.336 120.400 0.017 0.000 2.369 59 D HA 0.260 4.900 4.640 -0.000 0.000 0.211 59 D C 1.598 177.653 176.300 -0.409 0.000 1.077 59 D CA 0.292 54.266 54.000 -0.043 0.000 0.842 59 D CB -0.505 40.280 40.800 -0.026 0.000 0.947 59 D HN 0.469 nan 8.370 nan 0.000 0.509 60 G N 0.266 108.560 108.800 -0.844 0.000 2.175 60 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 60 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 60 G C 0.031 174.625 174.900 -0.509 0.000 0.982 60 G CA -0.048 44.270 45.100 -1.303 0.000 0.641 60 G HN 0.536 nan 8.290 nan 0.000 0.527 61 N N 0.115 118.636 118.700 -0.298 0.000 2.472 61 N HA 0.558 5.298 4.740 -0.000 0.000 0.277 61 N C -0.356 175.085 175.510 -0.116 0.000 1.081 61 N CA -0.527 52.409 53.050 -0.189 0.000 0.973 61 N CB 1.146 39.542 38.487 -0.152 0.000 1.105 61 N HN 0.300 nan 8.380 nan 0.000 0.470 62 L N 4.829 125.999 121.223 -0.088 0.000 2.262 62 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 62 L C -1.271 175.603 176.870 0.006 0.000 1.035 62 L CA -0.488 54.373 54.840 0.034 0.000 0.820 62 L CB 0.839 42.992 42.059 0.156 0.000 1.204 62 L HN 0.253 nan 8.230 nan 0.000 0.424 63 V N 5.284 125.173 119.914 -0.041 0.000 2.628 63 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 63 V C -0.345 175.605 176.094 -0.241 0.000 1.045 63 V CA -0.859 61.303 62.300 -0.230 0.000 0.905 63 V CB 1.990 33.480 31.823 -0.556 0.000 0.997 63 V HN 0.383 nan 8.190 nan 0.000 0.436 64 V N 4.708 124.518 119.914 -0.174 0.000 2.350 64 V HA 0.439 4.559 4.120 -0.000 0.000 0.276 64 V C -0.904 174.961 176.094 -0.382 0.000 1.028 64 V CA -0.475 61.728 62.300 -0.161 0.000 0.860 64 V CB 0.820 32.674 31.823 0.052 0.000 0.990 64 V HN 0.713 nan 8.190 nan 0.000 0.453 65 Y N 3.897 123.957 120.300 -0.400 0.000 2.446 65 Y HA 0.497 5.047 4.550 -0.000 0.000 0.338 65 Y C 0.599 176.243 175.900 -0.427 0.000 1.055 65 Y CA -1.149 56.647 58.100 -0.507 0.000 1.101 65 Y CB 1.473 39.369 38.460 -0.940 0.000 1.221 65 Y HN 0.770 nan 8.280 nan 0.000 0.460 66 N N 1.706 120.394 118.700 -0.019 0.000 2.478 66 N HA 0.367 5.107 4.740 -0.000 0.000 0.275 66 N C -2.494 173.066 175.510 0.083 0.000 1.221 66 N CA -2.364 50.697 53.050 0.020 0.000 0.979 66 N CB 0.310 38.816 38.487 0.033 0.000 1.202 66 N HN 0.143 nan 8.380 nan 0.000 0.564 67 P HA -0.038 nan 4.420 nan 0.000 0.219 67 P C 0.480 177.848 177.300 0.113 0.000 1.146 67 P CA 1.355 64.542 63.100 0.146 0.000 0.808 67 P CB 0.079 31.841 31.700 0.103 0.000 0.779 68 S N -1.192 114.556 115.700 0.079 0.000 2.603 68 S HA 0.022 4.492 4.470 -0.000 0.000 0.220 68 S C 0.460 175.093 174.600 0.055 0.000 0.967 68 S CA 0.130 58.365 58.200 0.058 0.000 0.920 68 S CB -0.787 62.440 63.200 0.044 0.000 0.773 68 S HN 0.165 nan 8.310 nan 0.000 0.529 69 N N 1.019 119.760 118.700 0.068 0.000 2.901 69 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 69 N C -0.457 175.094 175.510 0.069 0.000 1.044 69 N CA 0.975 54.035 53.050 0.016 0.000 0.847 69 N CB -1.384 37.087 38.487 -0.027 0.000 1.127 69 N HN 0.665 nan 8.380 nan 0.000 0.562 70 K N 0.482 120.955 120.400 0.122 0.000 2.159 70 K HA 0.552 4.872 4.320 -0.000 0.000 0.266 70 K C -2.826 173.886 176.600 0.188 0.000 0.975 70 K CA -1.654 54.721 56.287 0.146 0.000 0.865 70 K CB 1.983 34.527 32.500 0.074 0.000 1.087 70 K HN -0.181 nan 8.250 nan 0.000 0.446 71 P HA 0.041 nan 4.420 nan 0.000 0.271 71 P C 0.215 177.488 177.300 -0.044 0.000 1.216 71 P CA -0.245 62.815 63.100 -0.068 0.000 0.771 71 P CB 0.527 32.147 31.700 -0.134 0.000 0.864 72 I N -1.231 119.311 120.570 -0.047 0.000 4.288 72 I HA 0.549 4.719 4.170 -0.000 0.000 0.331 72 I C -0.244 175.938 176.117 0.109 0.000 1.322 72 I CA -0.143 61.169 61.300 0.020 0.000 1.149 72 I CB 0.341 38.355 38.000 0.023 0.000 1.112 72 I HN 0.237 nan 8.210 nan 0.000 0.403 73 W N 1.510 122.725 121.300 -0.142 0.000 3.571 73 W HA 0.705 5.365 4.660 -0.000 0.000 0.294 73 W C -2.016 174.420 176.519 -0.137 0.000 1.257 73 W CA -0.397 56.881 57.345 -0.111 0.000 1.206 73 W CB 1.535 30.944 29.460 -0.085 0.000 1.325 73 W HN 0.061 nan 8.180 nan 0.000 0.546 74 A N 2.226 124.386 122.820 -1.100 0.000 2.574 74 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 74 A C 0.362 177.076 177.584 -1.449 0.000 1.062 74 A CA -0.001 51.427 52.037 -1.014 0.000 0.686 74 A CB 1.281 19.971 19.000 -0.517 0.000 1.285 74 A HN 1.150 nan 8.150 nan 0.000 0.403 75 S N 1.237 116.348 115.700 -0.982 0.000 2.453 75 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 75 S C 0.582 174.963 174.600 -0.366 0.000 1.005 75 S CA 0.942 58.800 58.200 -0.570 0.000 0.949 75 S CB -0.417 62.669 63.200 -0.190 0.000 0.774 75 S HN 1.069 nan 8.310 nan 0.000 0.510 76 N N 1.309 119.800 118.700 -0.349 0.000 2.758 76 N HA -0.109 4.631 4.740 -0.000 0.000 0.248 76 N C 0.045 175.454 175.510 -0.168 0.000 1.076 76 N CA 1.290 54.198 53.050 -0.236 0.000 0.696 76 N CB -2.077 36.278 38.487 -0.220 0.000 0.979 76 N HN 0.865 nan 8.380 nan 0.000 0.550 77 T N -3.684 110.767 114.554 -0.170 0.000 3.228 77 T HA 0.369 4.719 4.350 -0.000 0.000 0.278 77 T C 0.986 175.591 174.700 -0.158 0.000 1.014 77 T CA 0.061 62.075 62.100 -0.143 0.000 0.904 77 T CB 0.546 69.328 68.868 -0.144 0.000 1.110 77 T HN 0.385 nan 8.240 nan 0.000 0.541 78 G N -0.252 108.462 108.800 -0.143 0.000 2.432 78 G HA2 0.518 4.478 3.960 -0.000 0.000 0.239 78 G HA3 0.518 4.478 3.960 -0.000 0.000 0.239 78 G C 0.312 175.166 174.900 -0.076 0.000 1.291 78 G CA 0.149 45.174 45.100 -0.125 0.000 0.863 78 G HN 0.715 nan 8.290 nan 0.000 0.560 79 G N 0.125 108.896 108.800 -0.048 0.000 2.704 79 G HA2 0.329 4.289 3.960 -0.000 0.000 0.118 79 G HA3 0.329 4.289 3.960 -0.000 0.000 0.118 79 G C -0.401 174.542 174.900 0.071 0.000 1.197 79 G CA -0.449 44.661 45.100 0.016 0.000 1.152 79 G HN 0.786 nan 8.290 nan 0.000 0.571 80 Q N 1.022 120.898 119.800 0.127 0.000 2.283 80 Q HA 0.064 4.403 4.340 -0.000 0.000 0.301 80 Q C 0.141 176.273 176.000 0.220 0.000 1.063 80 Q CA 0.053 55.944 55.803 0.146 0.000 0.952 80 Q CB 0.138 28.957 28.738 0.136 0.000 1.166 80 Q HN 0.440 nan 8.270 nan 0.000 0.381 81 N N 1.792 120.581 118.700 0.148 0.000 2.518 81 N HA 0.343 5.083 4.740 -0.000 0.000 0.266 81 N C -0.325 175.275 175.510 0.150 0.000 1.196 81 N CA 0.832 53.980 53.050 0.164 0.000 0.947 81 N CB 0.800 39.344 38.487 0.095 0.000 1.098 81 N HN 0.810 nan 8.380 nan 0.000 0.450 82 G N 1.964 110.871 108.800 0.180 0.000 2.360 82 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.276 82 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.276 82 G C -1.725 173.178 174.900 0.006 0.000 1.256 82 G CA -0.705 44.406 45.100 0.018 0.000 0.890 82 G HN 0.561 nan 8.290 nan 0.000 0.486 83 N N 0.250 118.857 118.700 -0.156 0.000 2.421 83 N HA 0.636 5.376 4.740 -0.000 0.000 0.285 83 N C -1.487 173.877 175.510 -0.243 0.000 1.027 83 N CA 0.107 53.113 53.050 -0.073 0.000 0.918 83 N CB 1.678 40.144 38.487 -0.035 0.000 1.152 83 N HN 0.413 nan 8.380 nan 0.000 0.485 84 Y N -0.612 119.743 120.300 0.092 0.000 2.605 84 Y HA 0.548 5.098 4.550 -0.000 0.000 0.343 84 Y C 0.102 176.057 175.900 0.091 0.000 1.036 84 Y CA -1.048 57.106 58.100 0.089 0.000 1.065 84 Y CB 1.755 40.256 38.460 0.069 0.000 1.288 84 Y HN 0.213 nan 8.280 nan 0.000 0.481 85 V N -1.514 118.547 119.914 0.245 0.000 2.888 85 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 85 V C -1.250 174.900 176.094 0.093 0.000 1.114 85 V CA -1.208 61.144 62.300 0.086 0.000 0.940 85 V CB 1.245 33.054 31.823 -0.024 0.000 1.021 85 V HN 0.936 nan 8.190 nan 0.000 0.426 86 C N 5.888 125.197 119.300 0.014 0.000 2.281 86 C HA 0.801 5.261 4.460 -0.000 0.000 0.323 86 C C -0.274 174.692 174.990 -0.040 0.000 1.270 86 C CA -0.301 58.721 59.018 0.006 0.000 1.559 86 C CB -1.167 26.596 27.740 0.038 0.000 2.239 86 C HN 0.852 nan 8.230 nan 0.000 0.488 87 I N 6.314 126.862 120.570 -0.037 0.000 2.433 87 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 87 I C -0.418 175.624 176.117 -0.125 0.000 1.001 87 I CA -0.671 60.596 61.300 -0.055 0.000 1.119 87 I CB 1.777 39.783 38.000 0.010 0.000 1.289 87 I HN 0.454 nan 8.210 nan 0.000 0.438 88 L N 7.273 128.435 121.223 -0.102 0.000 2.302 88 L HA 0.338 4.678 4.340 -0.000 0.000 0.285 88 L C 0.028 176.836 176.870 -0.103 0.000 1.090 88 L CA 0.251 55.020 54.840 -0.119 0.000 0.866 88 L CB 0.124 42.189 42.059 0.010 0.000 1.244 88 L HN 0.552 nan 8.230 nan 0.000 0.435 89 Q N 3.128 122.830 119.800 -0.163 0.000 2.382 89 Q HA 0.117 4.457 4.340 -0.000 0.000 0.229 89 Q C 0.830 176.652 176.000 -0.297 0.000 1.006 89 Q CA -0.061 55.606 55.803 -0.225 0.000 0.916 89 Q CB 0.940 29.593 28.738 -0.142 0.000 1.235 89 Q HN 0.659 nan 8.270 nan 0.000 0.512 90 K N 0.370 120.496 120.400 -0.457 0.000 2.283 90 K HA -0.141 4.178 4.320 -0.000 0.000 0.202 90 K C 0.481 177.134 176.600 0.088 0.000 1.048 90 K CA 1.599 57.676 56.287 -0.350 0.000 0.948 90 K CB 0.056 32.375 32.500 -0.301 0.000 0.742 90 K HN 0.561 nan 8.250 nan 0.000 0.458 91 D N 0.804 121.192 120.400 -0.021 0.000 2.328 91 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 91 D C 0.729 176.944 176.300 -0.141 0.000 1.066 91 D CA -0.114 53.877 54.000 -0.015 0.000 0.861 91 D CB 0.119 40.895 40.800 -0.041 0.000 0.912 91 D HN 0.376 nan 8.370 nan 0.000 0.521 92 R N -1.671 118.655 120.500 -0.290 0.000 3.728 92 R HA -0.178 4.162 4.340 -0.000 0.000 0.478 92 R C -0.626 175.399 176.300 -0.457 0.000 0.932 92 R CA 0.604 56.267 56.100 -0.727 0.000 1.317 92 R CB -1.874 27.833 30.300 -0.989 0.000 1.987 92 R HN 0.214 nan 8.270 nan 0.000 0.509 93 N N 0.170 118.687 118.700 -0.305 0.000 2.479 93 N HA 0.304 5.044 4.740 -0.000 0.000 0.285 93 N C -0.857 174.459 175.510 -0.323 0.000 1.075 93 N CA -0.163 52.713 53.050 -0.290 0.000 0.967 93 N CB 1.543 39.907 38.487 -0.205 0.000 1.137 93 N HN 0.066 nan 8.380 nan 0.000 0.472 94 V N 3.617 123.271 119.914 -0.433 0.000 2.333 94 V HA 0.387 4.507 4.120 -0.000 0.000 0.274 94 V C -0.162 175.696 176.094 -0.393 0.000 1.028 94 V CA -0.621 61.376 62.300 -0.506 0.000 0.851 94 V CB 0.964 32.259 31.823 -0.880 0.000 1.000 94 V HN 0.355 nan 8.190 nan 0.000 0.456 95 V N 6.035 125.782 119.914 -0.278 0.000 2.769 95 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 95 V C -0.230 175.709 176.094 -0.259 0.000 1.061 95 V CA -0.726 61.388 62.300 -0.309 0.000 0.931 95 V CB 2.463 34.044 31.823 -0.403 0.000 1.010 95 V HN 0.637 nan 8.190 nan 0.000 0.433 96 I N 3.339 123.731 120.570 -0.297 0.000 2.354 96 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 96 I C -1.134 174.852 176.117 -0.219 0.000 0.989 96 I CA -0.339 60.876 61.300 -0.142 0.000 1.188 96 I CB 1.102 39.055 38.000 -0.079 0.000 1.342 96 I HN 0.530 nan 8.210 nan 0.000 0.457 97 Y N 3.688 124.029 120.300 0.068 0.000 2.509 97 Y HA 0.844 5.394 4.550 -0.000 0.000 0.341 97 Y C 0.607 176.595 175.900 0.147 0.000 1.038 97 Y CA -0.626 57.520 58.100 0.077 0.000 1.089 97 Y CB 2.410 40.883 38.460 0.022 0.000 1.241 97 Y HN 0.658 nan 8.280 nan 0.000 0.468 98 G N 0.057 109.004 108.800 0.245 0.000 2.347 98 G HA2 0.367 4.327 3.960 -0.000 0.000 0.303 98 G HA3 0.367 4.327 3.960 -0.000 0.000 0.303 98 G C -0.827 174.033 174.900 -0.068 0.000 1.481 98 G CA -0.594 44.477 45.100 -0.049 0.000 0.914 98 G HN 0.701 nan 8.290 nan 0.000 0.638 99 T N -1.347 113.065 114.554 -0.237 0.000 2.833 99 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 99 T C 0.299 174.897 174.700 -0.170 0.000 1.031 99 T CA 0.177 62.012 62.100 -0.441 0.000 0.937 99 T CB 0.718 69.334 68.868 -0.419 0.000 1.256 99 T HN 0.859 nan 8.240 nan 0.000 0.551 100 D N 0.111 120.426 120.400 -0.141 0.000 2.425 100 D HA 0.111 4.751 4.640 -0.000 0.000 0.247 100 D C 0.528 176.832 176.300 0.005 0.000 1.147 100 D CA -0.646 53.332 54.000 -0.036 0.000 0.879 100 D CB 1.007 41.788 40.800 -0.033 0.000 1.179 100 D HN 0.364 nan 8.370 nan 0.000 0.456 101 R N 1.373 121.914 120.500 0.069 0.000 2.225 101 R HA 0.159 4.499 4.340 -0.000 0.000 0.194 101 R C -0.114 176.319 176.300 0.222 0.000 0.957 101 R CA -0.058 56.107 56.100 0.109 0.000 1.042 101 R CB 0.103 30.462 30.300 0.098 0.000 1.004 101 R HN 0.721 nan 8.270 nan 0.000 0.509 102 W N -0.684 120.609 121.300 -0.012 0.000 3.153 102 W HA 0.560 5.220 4.660 -0.000 0.000 0.316 102 W C -2.060 174.462 176.519 0.004 0.000 1.255 102 W CA -0.595 56.748 57.345 -0.004 0.000 1.192 102 W CB 1.237 30.694 29.460 -0.005 0.000 1.400 102 W HN -0.008 nan 8.180 nan 0.000 0.568 103 A N 1.322 123.571 122.820 -0.951 0.000 2.605 103 A HA 0.493 4.813 4.320 -0.000 0.000 0.294 103 A C 0.311 177.154 177.584 -1.234 0.000 1.062 103 A CA 0.011 51.518 52.037 -0.884 0.000 0.682 103 A CB 1.037 19.834 19.000 -0.339 0.000 1.278 103 A HN 1.051 nan 8.150 nan 0.000 0.410 104 T N -1.559 112.494 114.554 -0.835 0.000 2.951 104 T HA 0.354 4.704 4.350 -0.000 0.000 0.268 104 T C 1.514 176.022 174.700 -0.320 0.000 1.073 104 T CA 1.331 63.118 62.100 -0.522 0.000 1.134 104 T CB -0.295 68.430 68.868 -0.238 0.000 0.884 104 T HN 2.708 nan 8.240 nan 0.000 0.479 105 G N 1.683 110.333 108.800 -0.249 0.000 2.212 105 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.255 105 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.255 105 G C 0.483 175.197 174.900 -0.310 0.000 1.062 105 G CA 0.502 45.490 45.100 -0.188 0.000 0.815 105 G HN 1.099 nan 8.290 nan 0.000 0.497 106 T N -1.918 112.499 114.554 -0.228 0.000 3.243 106 T HA 0.444 4.794 4.350 -0.000 0.000 0.264 106 T C 0.750 175.340 174.700 -0.183 0.000 1.000 106 T CA 0.316 62.289 62.100 -0.211 0.000 0.901 106 T CB -0.241 68.561 68.868 -0.110 0.000 1.083 106 T HN 0.977 nan 8.240 nan 0.000 0.559 107 H N 0.710 119.737 119.070 -0.072 0.000 2.690 107 H HA 0.621 5.177 4.556 -0.000 0.000 0.365 107 H C 0.596 175.891 175.328 -0.055 0.000 1.142 107 H CA -0.204 55.804 56.048 -0.066 0.000 1.417 107 H CB 0.420 30.136 29.762 -0.077 0.000 1.446 107 H HN 0.293 nan 8.280 nan 0.000 0.599 108 T N -0.428 114.181 114.554 0.092 0.000 2.550 108 T HA 0.782 5.132 4.350 -0.000 0.000 0.256 108 T C 0.315 175.038 174.700 0.038 0.000 0.866 108 T CA -0.527 61.601 62.100 0.047 0.000 1.163 108 T CB 1.279 70.149 68.868 0.002 0.000 1.460 108 T HN 1.002 nan 8.240 nan 0.000 0.498 109 G N 0.000 108.806 108.800 0.010 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925