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 1hbx_1_G DATA FIRST_RESID 2 DATA SEQUENCE DSAITLWQFL LQLLQKPQNK HMICWTSNDG QFKLLQAEEV ARLWGIRKNK DATA SEQUENCE PNMNYDKLSR ALRYYYVKNI IKKVNGQKFV YKFVSYPEIL NMXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSRNDY IHSGLYSSFT DATA SEQUENCE LNSLN 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.317 176.300 0.028 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 S N 0.158 115.874 115.700 0.027 0.000 2.534 3 S HA 0.430 4.900 4.470 0.000 0.000 0.217 3 S C 2.285 176.912 174.600 0.046 0.000 1.097 3 S CA 3.339 61.560 58.200 0.035 0.000 1.288 3 S CB -0.568 62.647 63.200 0.025 0.000 1.109 3 S HN 2.253 nan 8.310 nan 0.000 0.398 4 A N -2.157 120.691 122.820 0.047 0.000 3.031 4 A HA 0.151 4.471 4.320 0.000 0.000 0.244 4 A C 0.997 178.634 177.584 0.088 0.000 1.341 4 A CA 1.016 53.091 52.037 0.065 0.000 0.943 4 A CB -2.663 16.375 19.000 0.064 0.000 1.122 4 A HN 2.307 nan 8.150 nan 0.000 0.760 5 I N 0.759 121.382 120.570 0.088 0.000 2.710 5 I HA 0.585 4.755 4.170 0.000 0.000 0.286 5 I C 0.814 177.043 176.117 0.187 0.000 1.181 5 I CA 1.032 62.406 61.300 0.122 0.000 1.430 5 I CB 0.149 38.227 38.000 0.131 0.000 1.367 5 I HN 1.561 nan 8.210 nan 0.000 0.577 6 T N 3.171 117.830 114.554 0.175 0.000 2.886 6 T HA 0.521 4.871 4.350 0.000 0.000 0.292 6 T C 0.713 175.510 174.700 0.161 0.000 1.012 6 T CA -0.101 62.168 62.100 0.281 0.000 0.982 6 T CB 1.545 70.652 68.868 0.399 0.000 1.018 6 T HN 1.259 nan 8.240 nan 0.000 0.451 7 L N 3.360 124.716 121.223 0.223 0.000 1.980 7 L HA -0.124 4.216 4.340 0.000 0.000 0.232 7 L C 2.617 179.434 176.870 -0.088 0.000 1.092 7 L CA 2.872 57.604 54.840 -0.180 0.000 0.808 7 L CB -1.086 40.985 42.059 0.020 0.000 0.908 7 L HN 0.975 nan 8.230 nan 0.000 0.442 8 W N -0.100 121.116 121.300 -0.141 0.000 2.274 8 W HA -0.355 4.305 4.660 -0.000 0.000 0.314 8 W C 1.960 178.332 176.519 -0.244 0.000 1.254 8 W CA 1.934 59.005 57.345 -0.456 0.000 1.265 8 W CB -1.651 27.358 29.460 -0.753 0.000 1.141 8 W HN 0.457 nan 8.180 nan 0.000 0.505 9 Q N -0.287 118.789 119.800 -1.207 0.000 2.046 9 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 9 Q C 2.306 178.097 176.000 -0.349 0.000 0.975 9 Q CA 1.904 57.088 55.803 -1.032 0.000 0.836 9 Q CB -0.759 27.428 28.738 -0.919 0.000 0.896 9 Q HN 0.195 nan 8.270 nan 0.000 0.428 10 F N 1.593 121.316 119.950 -0.379 0.000 2.087 10 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 10 F C 1.203 176.876 175.800 -0.211 0.000 1.100 10 F CA 1.221 59.066 58.000 -0.258 0.000 1.226 10 F CB -0.176 38.586 39.000 -0.396 0.000 0.983 10 F HN -0.009 nan 8.300 nan 0.000 0.479 11 L N 1.115 122.268 121.223 -0.117 0.000 2.994 11 L HA -0.020 4.320 4.340 0.000 0.000 0.256 11 L C 0.304 177.130 176.870 -0.074 0.000 1.315 11 L CA 0.345 55.124 54.840 -0.102 0.000 1.143 11 L CB -0.908 41.176 42.059 0.042 0.000 1.530 11 L HN 0.349 nan 8.230 nan 0.000 0.422 12 L N -0.744 120.399 121.223 -0.135 0.000 4.013 12 L HA 0.084 4.424 4.340 0.000 0.000 0.387 12 L C 1.275 178.101 176.870 -0.074 0.000 1.204 12 L CA 0.216 55.017 54.840 -0.065 0.000 1.313 12 L CB 0.596 42.645 42.059 -0.016 0.000 1.538 12 L HN 0.287 nan 8.230 nan 0.000 0.625 13 Q N 0.290 119.998 119.800 -0.153 0.000 2.404 13 Q HA 0.200 4.540 4.340 0.000 0.000 0.262 13 Q C 1.741 177.622 176.000 -0.199 0.000 0.846 13 Q CA 0.742 56.461 55.803 -0.141 0.000 0.978 13 Q CB 0.951 29.602 28.738 -0.145 0.000 1.156 13 Q HN 0.324 nan 8.270 nan 0.000 0.548 14 L N 0.305 121.334 121.223 -0.324 0.000 2.607 14 L HA 0.406 4.746 4.340 0.000 0.000 0.228 14 L C 1.343 178.093 176.870 -0.200 0.000 1.123 14 L CA 0.512 55.160 54.840 -0.321 0.000 0.890 14 L CB -0.057 41.685 42.059 -0.528 0.000 1.103 14 L HN 0.328 nan 8.230 nan 0.000 0.468 15 L N -0.891 120.227 121.223 -0.176 0.000 3.122 15 L HA 0.299 4.639 4.340 0.000 0.000 0.274 15 L C 0.805 177.685 176.870 0.017 0.000 1.222 15 L CA 0.256 54.969 54.840 -0.212 0.000 1.028 15 L CB 0.758 42.533 42.059 -0.473 0.000 1.386 15 L HN 0.506 nan 8.230 nan 0.000 0.578 16 Q N -0.354 119.480 119.800 0.056 0.000 2.028 16 Q HA 0.268 4.608 4.340 0.000 0.000 0.207 16 Q C -0.767 175.277 176.000 0.074 0.000 0.776 16 Q CA -0.006 55.880 55.803 0.140 0.000 1.015 16 Q CB 1.554 30.364 28.738 0.121 0.000 1.215 16 Q HN -0.019 nan 8.270 nan 0.000 0.445 17 K N 1.339 121.762 120.400 0.038 0.000 2.426 17 K HA 0.348 4.668 4.320 0.000 0.000 0.254 17 K C -1.851 174.770 176.600 0.036 0.000 0.936 17 K CA -1.936 54.366 56.287 0.024 0.000 0.801 17 K CB 2.196 34.692 32.500 -0.007 0.000 1.139 17 K HN -0.254 nan 8.250 nan 0.000 0.424 18 P HA -0.252 nan 4.420 nan 0.000 0.218 18 P C 0.404 177.742 177.300 0.062 0.000 1.148 18 P CA 1.246 64.379 63.100 0.054 0.000 0.822 18 P CB 0.407 32.132 31.700 0.042 0.000 0.784 19 Q N 1.267 121.096 119.800 0.049 0.000 2.066 19 Q HA -0.221 4.119 4.340 0.000 0.000 0.216 19 Q C 0.736 176.824 176.000 0.146 0.000 1.035 19 Q CA 1.829 57.670 55.803 0.063 0.000 0.897 19 Q CB -2.145 26.619 28.738 0.043 0.000 1.010 19 Q HN 0.473 nan 8.270 nan 0.000 0.416 20 N N 0.752 119.530 118.700 0.130 0.000 2.994 20 N HA 0.138 4.878 4.740 0.000 0.000 0.306 20 N C 0.283 175.818 175.510 0.041 0.000 1.348 20 N CA -0.023 53.109 53.050 0.138 0.000 1.109 20 N CB 0.521 38.978 38.487 -0.050 0.000 1.415 20 N HN 0.199 nan 8.380 nan 0.000 0.529 21 K N 0.090 120.602 120.400 0.186 0.000 2.459 21 K HA -0.045 4.275 4.320 0.000 0.000 0.193 21 K C 1.174 177.827 176.600 0.090 0.000 1.030 21 K CA 0.537 56.882 56.287 0.097 0.000 1.026 21 K CB 0.095 32.653 32.500 0.097 0.000 0.809 21 K HN 0.558 nan 8.250 nan 0.000 0.504 22 H N -0.104 118.944 119.070 -0.037 0.000 2.497 22 H HA 0.018 4.574 4.556 -0.000 0.000 0.282 22 H C 1.715 176.994 175.328 -0.081 0.000 1.003 22 H CA 0.791 56.807 56.048 -0.053 0.000 1.307 22 H CB -0.194 29.541 29.762 -0.046 0.000 1.437 22 H HN 0.221 nan 8.280 nan 0.000 0.544 23 M N -0.046 119.174 119.600 -0.634 0.000 2.718 23 M HA 0.294 4.774 4.480 0.000 0.000 0.259 23 M C 0.278 176.405 176.300 -0.288 0.000 1.240 23 M CA 0.308 55.328 55.300 -0.467 0.000 1.210 23 M CB 0.589 32.858 32.600 -0.551 0.000 1.281 23 M HN 0.050 nan 8.290 nan 0.000 0.515 24 I N 2.318 122.742 120.570 -0.243 0.000 2.436 24 I HA 0.545 4.715 4.170 0.000 0.000 0.289 24 I C -1.002 175.043 176.117 -0.120 0.000 1.010 24 I CA -0.896 60.305 61.300 -0.164 0.000 1.098 24 I CB 1.554 39.475 38.000 -0.132 0.000 1.266 24 I HN 0.668 nan 8.210 nan 0.000 0.434 25 C N 3.729 122.968 119.300 -0.102 0.000 3.241 25 C HA 0.701 5.161 4.460 0.000 0.000 0.312 25 C C -0.279 174.711 174.990 -0.001 0.000 1.350 25 C CA -1.004 57.999 59.018 -0.025 0.000 1.415 25 C CB 0.285 28.039 27.740 0.024 0.000 1.770 25 C HN 0.883 nan 8.230 nan 0.000 0.466 26 W N 0.877 122.203 121.300 0.043 0.000 1.779 26 W HA 0.650 5.310 4.660 0.000 0.000 0.531 26 W C 0.414 176.959 176.519 0.044 0.000 2.111 26 W CA 0.455 57.831 57.345 0.051 0.000 2.396 26 W CB -0.089 29.349 29.460 -0.036 0.000 1.997 26 W HN 0.901 nan 8.180 nan 0.000 0.791 27 T N 0.469 115.244 114.554 0.367 0.000 3.610 27 T HA 0.327 4.677 4.350 0.000 0.000 0.419 27 T C -0.819 173.984 174.700 0.172 0.000 1.582 27 T CA -0.752 61.465 62.100 0.196 0.000 1.146 27 T CB 0.723 69.680 68.868 0.148 0.000 1.460 27 T HN 0.582 nan 8.240 nan 0.000 0.465 28 S N 1.620 117.378 115.700 0.096 0.000 3.585 28 S HA -0.195 4.275 4.470 0.000 0.000 0.638 28 S C 0.978 175.592 174.600 0.024 0.000 2.340 28 S CA 0.823 59.059 58.200 0.060 0.000 2.517 28 S CB -0.682 62.563 63.200 0.075 0.000 0.329 28 S HN 1.136 nan 8.310 nan 0.000 1.795 29 N N -0.128 118.571 118.700 -0.002 0.000 2.166 29 N HA 0.164 4.904 4.740 0.000 0.000 0.213 29 N C 0.217 175.734 175.510 0.012 0.000 1.222 29 N CA 0.447 53.459 53.050 -0.062 0.000 0.900 29 N CB 0.027 38.472 38.487 -0.070 0.000 1.055 29 N HN 0.625 nan 8.380 nan 0.000 0.515 30 D N -0.018 120.422 120.400 0.068 0.000 2.363 30 D HA 0.160 4.800 4.640 0.000 0.000 0.226 30 D C 1.375 177.807 176.300 0.220 0.000 1.020 30 D CA 0.803 54.884 54.000 0.134 0.000 0.892 30 D CB 0.128 40.987 40.800 0.099 0.000 0.900 30 D HN 0.395 nan 8.370 nan 0.000 0.531 31 G N -0.494 108.374 108.800 0.114 0.000 2.316 31 G HA2 -0.294 3.666 3.960 0.000 0.000 0.203 31 G HA3 -0.294 3.666 3.960 0.000 0.000 0.203 31 G C 0.205 175.088 174.900 -0.029 0.000 0.999 31 G CA -0.067 44.942 45.100 -0.152 0.000 0.649 31 G HN 0.531 nan 8.290 nan 0.000 0.489 32 Q N 0.254 120.129 119.800 0.124 0.000 2.450 32 Q HA 0.461 4.801 4.340 0.000 0.000 0.294 32 Q C 0.352 176.571 176.000 0.365 0.000 1.129 32 Q CA 0.950 56.889 55.803 0.227 0.000 0.970 32 Q CB 0.085 28.942 28.738 0.198 0.000 1.294 32 Q HN 1.138 nan 8.270 nan 0.000 0.453 33 F N -1.589 118.366 119.950 0.007 0.000 2.926 33 F HA 0.647 5.174 4.527 0.000 0.000 0.321 33 F C -1.886 173.899 175.800 -0.025 0.000 1.168 33 F CA -1.450 56.509 58.000 -0.069 0.000 0.890 33 F CB 1.419 40.196 39.000 -0.372 0.000 1.357 33 F HN 0.441 nan 8.300 nan 0.000 0.468 34 K N 1.370 121.600 120.400 -0.283 0.000 2.502 34 K HA 0.601 4.921 4.320 0.000 0.000 0.257 34 K C -2.201 174.190 176.600 -0.349 0.000 0.938 34 K CA -0.802 55.269 56.287 -0.361 0.000 0.819 34 K CB 2.617 35.030 32.500 -0.145 0.000 1.333 34 K HN 0.838 nan 8.250 nan 0.000 0.434 35 L N 6.702 127.765 121.223 -0.267 0.000 2.314 35 L HA 0.264 4.604 4.340 0.000 0.000 0.275 35 L C 0.952 177.641 176.870 -0.302 0.000 1.068 35 L CA -0.388 54.348 54.840 -0.174 0.000 0.894 35 L CB 0.590 42.665 42.059 0.026 0.000 1.275 35 L HN 0.702 nan 8.230 nan 0.000 0.432 36 L N 1.509 122.523 121.223 -0.349 0.000 2.027 36 L HA -0.088 4.252 4.340 0.000 0.000 0.206 36 L C 0.834 177.358 176.870 -0.577 0.000 1.074 36 L CA 1.238 55.794 54.840 -0.473 0.000 0.745 36 L CB -0.210 41.680 42.059 -0.281 0.000 0.898 36 L HN 0.620 nan 8.230 nan 0.000 0.433 37 Q N -0.138 119.429 119.800 -0.389 0.000 2.706 37 Q HA 0.377 4.717 4.340 0.000 0.000 0.250 37 Q C 0.789 176.660 176.000 -0.215 0.000 1.120 37 Q CA -0.093 55.526 55.803 -0.306 0.000 0.972 37 Q CB 1.467 30.072 28.738 -0.221 0.000 1.173 37 Q HN 0.286 nan 8.270 nan 0.000 0.522 38 A N 2.039 124.714 122.820 -0.240 0.000 1.836 38 A HA -0.251 4.069 4.320 0.000 0.000 0.215 38 A C 1.765 179.386 177.584 0.061 0.000 1.214 38 A CA 1.374 53.366 52.037 -0.075 0.000 0.636 38 A CB -0.254 18.546 19.000 -0.333 0.000 0.847 38 A HN 0.594 nan 8.150 nan 0.000 0.451 39 E N -0.620 119.618 120.200 0.063 0.000 2.271 39 E HA -0.294 4.056 4.350 0.000 0.000 0.209 39 E C 1.795 178.461 176.600 0.110 0.000 1.046 39 E CA 1.957 58.428 56.400 0.119 0.000 0.840 39 E CB -0.273 29.475 29.700 0.080 0.000 0.738 39 E HN 0.760 nan 8.360 nan 0.000 0.470 40 E N 0.141 120.379 120.200 0.063 0.000 2.140 40 E HA -0.051 4.299 4.350 0.000 0.000 0.191 40 E C 2.114 178.774 176.600 0.101 0.000 0.973 40 E CA 0.635 57.077 56.400 0.070 0.000 0.829 40 E CB -0.026 29.691 29.700 0.028 0.000 0.781 40 E HN 0.045 nan 8.360 nan 0.000 0.466 41 V N 1.436 121.398 119.914 0.079 0.000 2.252 41 V HA -0.315 3.805 4.120 0.000 0.000 0.249 41 V C 2.453 178.695 176.094 0.247 0.000 1.056 41 V CA 2.166 64.536 62.300 0.116 0.000 1.022 41 V CB -1.249 30.630 31.823 0.094 0.000 0.641 41 V HN 0.432 nan 8.190 nan 0.000 0.445 42 A N -0.209 122.775 122.820 0.272 0.000 2.070 42 A HA -0.224 4.096 4.320 0.000 0.000 0.220 42 A C 2.311 180.088 177.584 0.322 0.000 1.159 42 A CA 1.901 54.156 52.037 0.362 0.000 0.656 42 A CB -0.554 18.645 19.000 0.332 0.000 0.800 42 A HN 0.486 nan 8.150 nan 0.000 0.453 43 R N -0.026 120.613 120.500 0.231 0.000 2.092 43 R HA -0.006 4.334 4.340 0.000 0.000 0.231 43 R C 1.821 178.250 176.300 0.215 0.000 1.119 43 R CA 1.414 57.621 56.100 0.179 0.000 0.970 43 R CB -0.537 29.842 30.300 0.132 0.000 0.864 43 R HN 0.555 nan 8.270 nan 0.000 0.440 44 L N -1.645 119.746 121.223 0.279 0.000 2.027 44 L HA -0.126 4.214 4.340 0.000 0.000 0.206 44 L C 2.398 179.568 176.870 0.499 0.000 1.074 44 L CA 1.441 56.497 54.840 0.361 0.000 0.745 44 L CB -0.918 41.360 42.059 0.365 0.000 0.898 44 L HN 0.342 nan 8.230 nan 0.000 0.433 45 W N 1.655 123.107 121.300 0.254 0.000 2.292 45 W HA -0.266 4.394 4.660 -0.000 0.000 0.330 45 W C 2.373 178.847 176.519 -0.077 0.000 1.264 45 W CA 1.265 58.610 57.345 0.001 0.000 1.235 45 W CB -0.366 29.128 29.460 0.057 0.000 1.164 45 W HN 0.225 nan 8.180 nan 0.000 0.461 46 G N 1.095 109.952 108.800 0.095 0.000 2.574 46 G HA2 -0.456 3.504 3.960 0.000 0.000 0.220 46 G HA3 -0.456 3.504 3.960 0.000 0.000 0.220 46 G C 1.628 176.464 174.900 -0.107 0.000 1.173 46 G CA 2.917 47.948 45.100 -0.114 0.000 0.772 46 G HN 0.538 nan 8.290 nan 0.000 0.585 47 I N 1.075 121.654 120.570 0.014 0.000 2.143 47 I HA 0.026 4.196 4.170 0.000 0.000 0.245 47 I C 1.899 177.992 176.117 -0.040 0.000 1.068 47 I CA 2.410 63.722 61.300 0.019 0.000 1.326 47 I CB -1.027 37.031 38.000 0.096 0.000 1.028 47 I HN 0.329 nan 8.210 nan 0.000 0.412 48 R N 0.619 121.084 120.500 -0.058 0.000 2.442 48 R HA 0.372 4.713 4.340 0.000 0.000 0.291 48 R C 0.629 176.696 176.300 -0.387 0.000 1.069 48 R CA -0.016 55.986 56.100 -0.164 0.000 1.022 48 R CB -0.116 30.064 30.300 -0.200 0.000 0.976 48 R HN 0.613 nan 8.270 nan 0.000 0.443 49 K N 3.405 123.621 120.400 -0.306 0.000 3.239 49 K HA -0.251 4.069 4.320 0.000 0.000 0.270 49 K C -0.755 175.669 176.600 -0.292 0.000 1.083 49 K CA 0.797 56.874 56.287 -0.350 0.000 0.782 49 K CB -1.515 30.620 32.500 -0.607 0.000 1.290 49 K HN 0.911 nan 8.250 nan 0.000 0.474 50 N N 1.216 119.805 118.700 -0.185 0.000 2.790 50 N HA -0.223 4.517 4.740 0.000 0.000 0.272 50 N C -0.575 174.846 175.510 -0.149 0.000 0.957 50 N CA 1.054 54.023 53.050 -0.134 0.000 0.859 50 N CB -0.025 38.405 38.487 -0.095 0.000 0.922 50 N HN 0.285 nan 8.380 nan 0.000 0.576 51 K N 0.355 120.639 120.400 -0.194 0.000 2.847 51 K HA 0.151 4.471 4.320 0.000 0.000 0.213 51 K C -1.689 174.848 176.600 -0.106 0.000 1.174 51 K CA -1.625 54.557 56.287 -0.175 0.000 1.095 51 K CB 0.877 33.212 32.500 -0.276 0.000 1.581 51 K HN 0.218 nan 8.250 nan 0.000 0.514 52 P HA -0.108 nan 4.420 nan 0.000 0.234 52 P C -0.232 177.060 177.300 -0.013 0.000 1.162 52 P CA 0.888 63.971 63.100 -0.028 0.000 0.759 52 P CB 0.275 31.962 31.700 -0.022 0.000 0.813 53 N N -1.191 117.495 118.700 -0.025 0.000 2.328 53 N HA 0.162 4.902 4.740 0.000 0.000 0.247 53 N C 0.359 175.870 175.510 0.002 0.000 1.165 53 N CA -0.322 52.723 53.050 -0.007 0.000 0.873 53 N CB -0.273 38.206 38.487 -0.014 0.000 1.125 53 N HN 0.102 nan 8.380 nan 0.000 0.513 54 M N 1.585 121.188 119.600 0.005 0.000 2.157 54 M HA 0.304 4.784 4.480 0.000 0.000 0.304 54 M C -0.465 175.891 176.300 0.093 0.000 1.171 54 M CA -0.019 55.303 55.300 0.038 0.000 1.157 54 M CB 0.295 32.918 32.600 0.039 0.000 1.403 54 M HN 0.434 nan 8.290 nan 0.000 0.473 55 N N 0.070 118.852 118.700 0.136 0.000 4.046 55 N HA 0.048 4.788 4.740 0.000 0.000 0.217 55 N C -0.614 175.020 175.510 0.207 0.000 1.317 55 N CA -0.658 52.495 53.050 0.171 0.000 0.871 55 N CB -0.274 38.290 38.487 0.129 0.000 1.461 55 N HN 0.577 nan 8.380 nan 0.000 0.489 56 Y N 0.076 120.448 120.300 0.121 0.000 2.128 56 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 56 Y C 2.406 178.357 175.900 0.086 0.000 1.154 56 Y CA 3.404 61.578 58.100 0.124 0.000 1.149 56 Y CB -0.890 37.656 38.460 0.143 0.000 0.976 56 Y HN 0.805 nan 8.280 nan 0.000 0.505 57 D N -0.585 119.855 120.400 0.067 0.000 2.265 57 D HA -0.162 4.478 4.640 0.000 0.000 0.208 57 D C 1.943 178.193 176.300 -0.083 0.000 0.977 57 D CA 1.838 55.819 54.000 -0.033 0.000 0.871 57 D CB -0.390 40.428 40.800 0.031 0.000 0.925 57 D HN 0.546 nan 8.370 nan 0.000 0.485 58 K N -1.216 119.163 120.400 -0.035 0.000 2.167 58 K HA 0.294 4.614 4.320 0.000 0.000 0.214 58 K C 2.331 178.919 176.600 -0.021 0.000 1.024 58 K CA 0.181 56.456 56.287 -0.019 0.000 0.951 58 K CB -0.210 32.308 32.500 0.029 0.000 0.907 58 K HN 0.246 nan 8.250 nan 0.000 0.459 59 L N 1.764 123.031 121.223 0.073 0.000 2.151 59 L HA -0.296 4.044 4.340 0.000 0.000 0.215 59 L C 2.500 179.327 176.870 -0.071 0.000 1.084 59 L CA 1.603 56.523 54.840 0.134 0.000 0.764 59 L CB -0.316 41.899 42.059 0.260 0.000 0.891 59 L HN 0.236 nan 8.230 nan 0.000 0.435 60 S N -0.288 115.224 115.700 -0.314 0.000 2.353 60 S HA -0.313 4.157 4.470 0.000 0.000 0.222 60 S C 2.142 176.555 174.600 -0.312 0.000 1.035 60 S CA 1.705 59.622 58.200 -0.473 0.000 1.025 60 S CB -0.335 62.413 63.200 -0.753 0.000 0.902 60 S HN 0.524 nan 8.310 nan 0.000 0.440 61 R N 1.420 121.750 120.500 -0.284 0.000 2.113 61 R HA -0.040 4.300 4.340 0.000 0.000 0.244 61 R C 2.394 178.510 176.300 -0.307 0.000 1.142 61 R CA 1.934 57.829 56.100 -0.342 0.000 0.953 61 R CB -1.334 28.809 30.300 -0.261 0.000 0.860 61 R HN 0.494 nan 8.270 nan 0.000 0.438 62 A N 0.429 123.182 122.820 -0.112 0.000 1.884 62 A HA -0.216 4.104 4.320 0.000 0.000 0.219 62 A C 2.268 179.769 177.584 -0.138 0.000 1.197 62 A CA 2.010 54.020 52.037 -0.044 0.000 0.637 62 A CB -0.900 18.148 19.000 0.080 0.000 0.827 62 A HN 0.357 nan 8.150 nan 0.000 0.450 63 L N -1.209 119.988 121.223 -0.042 0.000 1.989 63 L HA -0.261 4.079 4.340 0.000 0.000 0.211 63 L C 2.840 179.686 176.870 -0.041 0.000 1.071 63 L CA 1.930 56.840 54.840 0.117 0.000 0.749 63 L CB -0.690 41.263 42.059 -0.177 0.000 0.890 63 L HN 0.379 nan 8.230 nan 0.000 0.431 64 R N -1.022 119.173 120.500 -0.509 0.000 2.133 64 R HA -0.238 4.102 4.340 0.000 0.000 0.247 64 R C 2.268 178.107 176.300 -0.769 0.000 1.151 64 R CA 1.831 57.188 56.100 -1.239 0.000 0.971 64 R CB -0.645 29.093 30.300 -0.936 0.000 0.866 64 R HN 0.282 nan 8.270 nan 0.000 0.447 65 Y N -0.335 119.766 120.300 -0.332 0.000 2.109 65 Y HA -0.221 4.329 4.550 -0.000 0.000 0.285 65 Y C 2.174 178.048 175.900 -0.044 0.000 1.131 65 Y CA 1.021 58.996 58.100 -0.208 0.000 1.121 65 Y CB -0.999 37.306 38.460 -0.257 0.000 0.987 65 Y HN -0.024 nan 8.280 nan 0.000 0.495 66 Y N -1.170 119.221 120.300 0.151 0.000 2.215 66 Y HA -0.384 4.166 4.550 0.000 0.000 0.282 66 Y C 2.259 178.278 175.900 0.197 0.000 1.207 66 Y CA 1.338 59.505 58.100 0.110 0.000 1.196 66 Y CB -1.412 37.081 38.460 0.056 0.000 0.969 66 Y HN 0.157 nan 8.280 nan 0.000 0.528 67 Y N -1.320 119.066 120.300 0.143 0.000 2.040 67 Y HA -0.291 4.259 4.550 0.000 0.000 0.275 67 Y C 2.729 178.673 175.900 0.074 0.000 1.171 67 Y CA 1.312 59.464 58.100 0.086 0.000 1.123 67 Y CB -1.469 37.025 38.460 0.055 0.000 0.963 67 Y HN 0.049 nan 8.280 nan 0.000 0.493 68 V N 0.362 120.432 119.914 0.260 0.000 2.453 68 V HA -0.178 3.942 4.120 0.000 0.000 0.247 68 V C 1.784 177.945 176.094 0.112 0.000 1.048 68 V CA 1.615 64.007 62.300 0.154 0.000 1.049 68 V CB -0.339 31.559 31.823 0.126 0.000 0.672 68 V HN 0.367 nan 8.190 nan 0.000 0.457 69 K N 0.492 120.968 120.400 0.126 0.000 2.589 69 K HA -0.022 4.298 4.320 0.000 0.000 0.192 69 K C 0.705 177.342 176.600 0.062 0.000 1.029 69 K CA 0.579 56.913 56.287 0.078 0.000 1.031 69 K CB -0.632 31.916 32.500 0.080 0.000 0.821 69 K HN 0.676 nan 8.250 nan 0.000 0.502 70 N N 0.943 119.690 118.700 0.078 0.000 2.714 70 N HA -0.197 4.543 4.740 0.000 0.000 0.252 70 N C 0.155 175.644 175.510 -0.034 0.000 1.014 70 N CA -0.182 52.887 53.050 0.031 0.000 0.735 70 N CB -0.157 38.337 38.487 0.011 0.000 0.924 70 N HN 0.157 nan 8.380 nan 0.000 0.540 71 I N -0.136 120.402 120.570 -0.053 0.000 4.244 71 I HA 0.302 4.472 4.170 0.000 0.000 0.318 71 I C 0.601 176.538 176.117 -0.299 0.000 1.282 71 I CA 0.781 61.918 61.300 -0.270 0.000 1.276 71 I CB 0.327 38.015 38.000 -0.521 0.000 1.183 71 I HN 0.177 nan 8.210 nan 0.000 0.431 72 I N 0.894 121.370 120.570 -0.156 0.000 2.667 72 I HA 0.210 4.380 4.170 0.000 0.000 0.288 72 I C -0.297 175.778 176.117 -0.071 0.000 1.267 72 I CA -0.534 60.704 61.300 -0.104 0.000 1.055 72 I CB 2.438 40.308 38.000 -0.217 0.000 1.294 72 I HN -0.190 nan 8.210 nan 0.000 0.429 73 K N 3.384 123.722 120.400 -0.104 0.000 2.267 73 K HA 0.597 4.917 4.320 0.000 0.000 0.236 73 K C -0.638 175.798 176.600 -0.273 0.000 1.030 73 K CA -0.894 55.171 56.287 -0.371 0.000 0.930 73 K CB 1.643 34.033 32.500 -0.182 0.000 1.182 73 K HN 0.329 nan 8.250 nan 0.000 0.474 74 K N 0.456 120.617 120.400 -0.398 0.000 2.292 74 K HA 0.295 4.615 4.320 0.000 0.000 0.257 74 K C -1.280 175.305 176.600 -0.024 0.000 0.940 74 K CA -0.591 55.675 56.287 -0.035 0.000 0.811 74 K CB 1.341 33.887 32.500 0.076 0.000 1.120 74 K HN 0.209 nan 8.250 nan 0.000 0.428 75 V N 4.388 124.298 119.914 -0.007 0.000 2.455 75 V HA 0.133 4.253 4.120 0.000 0.000 0.273 75 V C 0.313 176.394 176.094 -0.022 0.000 1.045 75 V CA -0.845 61.450 62.300 -0.009 0.000 0.976 75 V CB 0.464 32.285 31.823 -0.004 0.000 0.993 75 V HN 0.863 nan 8.190 nan 0.000 0.475 76 N N 4.549 123.245 118.700 -0.006 0.000 2.365 76 N HA 0.294 5.034 4.740 0.000 0.000 0.265 76 N C 1.022 176.523 175.510 -0.015 0.000 1.288 76 N CA 1.847 54.894 53.050 -0.005 0.000 0.869 76 N CB 0.500 38.990 38.487 0.004 0.000 1.071 76 N HN 1.021 nan 8.380 nan 0.000 0.480 77 G N 2.852 111.637 108.800 -0.025 0.000 4.933 77 G HA2 -0.312 3.648 3.960 0.000 0.000 0.285 77 G HA3 -0.312 3.648 3.960 0.000 0.000 0.285 77 G C -0.468 174.401 174.900 -0.052 0.000 1.596 77 G CA 0.109 45.191 45.100 -0.030 0.000 1.081 77 G HN 0.694 nan 8.290 nan 0.000 0.710 78 Q N 2.502 122.276 119.800 -0.044 0.000 2.621 78 Q HA -0.100 4.240 4.340 0.000 0.000 0.323 78 Q C 0.462 176.400 176.000 -0.104 0.000 1.097 78 Q CA 1.209 56.979 55.803 -0.054 0.000 1.177 78 Q CB -0.838 27.870 28.738 -0.050 0.000 1.314 78 Q HN 0.642 nan 8.270 nan 0.000 0.348 79 K N 0.758 121.108 120.400 -0.083 0.000 2.491 79 K HA -0.090 4.230 4.320 0.000 0.000 0.279 79 K C 0.330 176.887 176.600 -0.071 0.000 1.026 79 K CA 0.138 56.320 56.287 -0.175 0.000 1.070 79 K CB 0.100 32.534 32.500 -0.110 0.000 0.887 79 K HN 0.318 nan 8.250 nan 0.000 0.481 80 F N -1.339 118.431 119.950 -0.299 0.000 2.628 80 F HA -0.229 4.298 4.527 -0.000 0.000 0.319 80 F C 0.245 175.730 175.800 -0.524 0.000 0.645 80 F CA 0.615 58.387 58.000 -0.380 0.000 1.499 80 F CB -1.931 36.893 39.000 -0.293 0.000 1.900 80 F HN 0.450 nan 8.300 nan 0.000 0.308 81 V N -0.038 119.618 119.914 -0.430 0.000 2.326 81 V HA 0.672 4.792 4.120 0.000 0.000 0.281 81 V C -0.193 175.657 176.094 -0.407 0.000 1.015 81 V CA -0.793 61.286 62.300 -0.368 0.000 0.823 81 V CB 0.649 32.385 31.823 -0.145 0.000 1.009 81 V HN 0.193 nan 8.190 nan 0.000 0.436 82 Y N 3.385 123.650 120.300 -0.058 0.000 2.943 82 Y HA 0.869 5.419 4.550 -0.000 0.000 0.335 82 Y C 0.421 176.645 175.900 0.539 0.000 1.266 82 Y CA -0.636 57.607 58.100 0.238 0.000 1.123 82 Y CB 1.630 40.322 38.460 0.386 0.000 1.406 82 Y HN 0.656 nan 8.280 nan 0.000 0.707 83 K N -0.284 120.565 120.400 0.749 0.000 2.636 83 K HA 0.302 4.622 4.320 0.000 0.000 0.268 83 K C -2.117 174.718 176.600 0.392 0.000 0.958 83 K CA -0.579 55.978 56.287 0.449 0.000 0.875 83 K CB 0.261 32.923 32.500 0.270 0.000 1.382 83 K HN 0.483 nan 8.250 nan 0.000 0.405 84 F N 2.998 122.867 119.950 -0.136 0.000 2.472 84 F HA 0.035 4.562 4.527 -0.000 0.000 0.364 84 F C 2.053 177.856 175.800 0.005 0.000 1.090 84 F CA -1.210 56.732 58.000 -0.097 0.000 1.188 84 F CB 1.189 40.129 39.000 -0.100 0.000 1.105 84 F HN 0.299 nan 8.300 nan 0.000 0.536 85 V N 2.239 122.240 119.914 0.145 0.000 2.230 85 V HA -0.352 3.768 4.120 0.000 0.000 0.256 85 V C 0.913 177.085 176.094 0.130 0.000 1.064 85 V CA 1.705 64.062 62.300 0.096 0.000 1.050 85 V CB -0.588 31.253 31.823 0.031 0.000 0.666 85 V HN 0.691 nan 8.190 nan 0.000 0.457 86 S N -0.768 115.021 115.700 0.148 0.000 2.667 86 S HA 0.566 5.036 4.470 0.000 0.000 0.304 86 S C -1.066 173.679 174.600 0.241 0.000 1.135 86 S CA -0.285 58.005 58.200 0.149 0.000 1.125 86 S CB 0.922 64.171 63.200 0.081 0.000 0.996 86 S HN 0.371 nan 8.310 nan 0.000 0.474 87 Y N 4.931 125.285 120.300 0.090 0.000 2.509 87 Y HA 0.575 5.125 4.550 0.000 0.000 0.341 87 Y C -2.168 173.749 175.900 0.030 0.000 1.038 87 Y CA -2.081 56.068 58.100 0.082 0.000 1.089 87 Y CB 1.854 40.354 38.460 0.065 0.000 1.241 87 Y HN 0.346 nan 8.280 nan 0.000 0.468 88 P HA 0.127 nan 4.420 nan 0.000 0.266 88 P C -0.033 176.962 177.300 -0.508 0.000 1.381 88 P CA 0.349 62.587 63.100 -1.436 0.000 0.940 88 P CB 0.649 31.478 31.700 -1.451 0.000 1.435 89 E N 1.630 121.715 120.200 -0.192 0.000 2.086 89 E HA -0.188 4.162 4.350 0.000 0.000 0.200 89 E C 1.342 177.963 176.600 0.036 0.000 1.012 89 E CA 1.386 57.753 56.400 -0.055 0.000 0.812 89 E CB -1.233 28.463 29.700 -0.007 0.000 0.743 89 E HN 0.424 nan 8.360 nan 0.000 0.453 90 I N -0.814 119.843 120.570 0.144 0.000 3.496 90 I HA 0.014 4.184 4.170 0.000 0.000 0.301 90 I C 0.871 177.210 176.117 0.370 0.000 1.217 90 I CA 0.691 62.162 61.300 0.286 0.000 1.258 90 I CB -0.741 37.481 38.000 0.370 0.000 1.047 90 I HN -0.013 nan 8.210 nan 0.000 0.502 91 L N 0.748 122.086 121.223 0.192 0.000 2.262 91 L HA 0.205 4.545 4.340 0.000 0.000 0.197 91 L C 0.911 177.857 176.870 0.127 0.000 1.073 91 L CA 0.249 55.191 54.840 0.171 0.000 0.800 91 L CB -0.328 41.753 42.059 0.037 0.000 0.987 91 L HN 0.450 nan 8.230 nan 0.000 0.470 92 N N 0.626 119.377 118.700 0.086 0.000 2.727 92 N HA -0.211 4.529 4.740 0.000 0.000 0.249 92 N C -0.278 175.263 175.510 0.052 0.000 1.048 92 N CA 0.306 53.399 53.050 0.071 0.000 0.714 92 N CB -0.542 38.007 38.487 0.104 0.000 0.959 92 N HN 0.236 nan 8.380 nan 0.000 0.544 138 R N 1.879 122.414 120.500 0.058 0.000 2.081 138 R HA 0.100 4.440 4.340 0.000 0.000 0.235 138 R C 0.386 176.787 176.300 0.167 0.000 1.131 138 R CA 1.117 57.268 56.100 0.085 0.000 0.960 138 R CB -0.570 29.771 30.300 0.068 0.000 0.856 138 R HN 0.433 nan 8.270 nan 0.000 0.436 139 N N 1.787 120.558 118.700 0.117 0.000 2.441 139 N HA -0.054 4.686 4.740 0.000 0.000 0.225 139 N C 0.436 175.901 175.510 -0.076 0.000 1.208 139 N CA 0.300 53.342 53.050 -0.012 0.000 0.847 139 N CB 0.161 38.591 38.487 -0.095 0.000 1.121 139 N HN 0.156 nan 8.380 nan 0.000 0.479 140 D N 0.625 121.085 120.400 0.100 0.000 2.104 140 D HA -0.207 4.433 4.640 0.000 0.000 0.194 140 D C 1.844 178.163 176.300 0.031 0.000 0.994 140 D CA 1.238 55.297 54.000 0.098 0.000 0.830 140 D CB -0.047 40.816 40.800 0.106 0.000 0.959 140 D HN 0.565 nan 8.370 nan 0.000 0.452 141 Y N -0.094 120.151 120.300 -0.091 0.000 2.193 141 Y HA -0.161 4.389 4.550 -0.000 0.000 0.285 141 Y C 2.162 177.938 175.900 -0.206 0.000 1.166 141 Y CA 0.869 58.887 58.100 -0.137 0.000 1.181 141 Y CB -0.897 37.444 38.460 -0.198 0.000 0.976 141 Y HN -0.026 nan 8.280 nan 0.000 0.520 142 I N 0.538 120.392 120.570 -1.194 0.000 2.335 142 I HA -0.273 3.897 4.170 0.000 0.000 0.251 142 I C 0.871 176.586 176.117 -0.671 0.000 1.129 142 I CA 1.328 62.004 61.300 -1.040 0.000 1.402 142 I CB -0.433 36.795 38.000 -1.286 0.000 1.069 142 I HN 0.417 nan 8.210 nan 0.000 0.424 143 H N -0.165 118.831 119.070 -0.122 0.000 2.476 143 H HA 0.307 4.863 4.556 0.000 0.000 0.256 143 H C 0.826 176.156 175.328 0.003 0.000 1.321 143 H CA 0.221 56.250 56.048 -0.033 0.000 1.056 143 H CB 0.194 29.928 29.762 -0.045 0.000 1.643 143 H HN 0.244 nan 8.280 nan 0.000 0.541 144 S N -1.472 114.268 115.700 0.066 0.000 2.733 144 S HA 0.228 4.698 4.470 0.000 0.000 0.247 144 S C 1.528 176.173 174.600 0.076 0.000 1.043 144 S CA 0.003 58.249 58.200 0.078 0.000 1.066 144 S CB 0.615 63.864 63.200 0.083 0.000 1.045 144 S HN 0.494 nan 8.310 nan 0.000 0.586 145 G N 1.439 110.285 108.800 0.076 0.000 2.273 145 G HA2 -0.221 3.739 3.960 0.000 0.000 0.280 145 G HA3 -0.221 3.739 3.960 0.000 0.000 0.280 145 G C 0.296 175.238 174.900 0.070 0.000 1.047 145 G CA 0.923 46.062 45.100 0.064 0.000 0.869 145 G HN 0.610 nan 8.290 nan 0.000 0.502 146 L N -2.763 118.521 121.223 0.102 0.000 3.066 146 L HA 0.308 4.648 4.340 0.000 0.000 0.272 146 L C 1.117 178.086 176.870 0.166 0.000 1.101 146 L CA -0.529 54.378 54.840 0.112 0.000 1.022 146 L CB 0.050 42.175 42.059 0.111 0.000 1.600 146 L HN 0.235 nan 8.230 nan 0.000 0.559 147 Y N 1.733 122.057 120.300 0.039 0.000 2.314 147 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 147 Y C 0.202 176.127 175.900 0.041 0.000 1.266 147 Y CA -0.469 57.660 58.100 0.049 0.000 1.391 147 Y CB 1.299 39.763 38.460 0.006 0.000 1.306 147 Y HN -0.072 nan 8.280 nan 0.000 0.558 148 S N 3.203 118.393 115.700 -0.850 0.000 2.561 148 S HA 0.466 4.936 4.470 0.000 0.000 0.292 148 S C -1.542 172.672 174.600 -0.643 0.000 1.107 148 S CA -0.241 57.605 58.200 -0.590 0.000 0.969 148 S CB -0.373 62.761 63.200 -0.110 0.000 1.150 148 S HN 1.122 nan 8.310 nan 0.000 0.451 149 S N 3.771 119.146 115.700 -0.541 0.000 2.607 149 S HA 1.045 5.515 4.470 0.000 0.000 0.303 149 S C -0.340 174.258 174.600 -0.004 0.000 1.086 149 S CA -0.441 57.560 58.200 -0.331 0.000 0.995 149 S CB 1.483 64.564 63.200 -0.199 0.000 1.084 149 S HN 1.694 nan 8.310 nan 0.000 0.507 150 F N -1.658 118.241 119.950 -0.085 0.000 4.352 150 F HA 0.760 5.287 4.527 -0.000 0.000 0.332 150 F C -0.780 175.003 175.800 -0.028 0.000 0.995 150 F CA -0.403 57.564 58.000 -0.055 0.000 0.821 150 F CB 0.516 39.480 39.000 -0.061 0.000 1.876 150 F HN 0.883 nan 8.300 nan 0.000 0.496 151 T N -0.853 113.999 114.554 0.495 0.000 2.883 151 T HA 0.487 4.837 4.350 0.000 0.000 0.301 151 T C -0.139 174.767 174.700 0.344 0.000 1.158 151 T CA -0.698 61.547 62.100 0.242 0.000 1.007 151 T CB 1.871 70.821 68.868 0.137 0.000 1.186 151 T HN 0.861 nan 8.240 nan 0.000 0.499 152 L N 1.123 122.447 121.223 0.168 0.000 2.027 152 L HA -0.038 4.302 4.340 0.000 0.000 0.206 152 L C 2.622 179.556 176.870 0.107 0.000 1.074 152 L CA 1.159 56.089 54.840 0.149 0.000 0.745 152 L CB -0.478 41.627 42.059 0.076 0.000 0.898 152 L HN 0.725 nan 8.230 nan 0.000 0.433 153 N N 0.076 118.822 118.700 0.076 0.000 2.061 153 N HA -0.205 4.535 4.740 0.000 0.000 0.193 153 N C 1.846 177.379 175.510 0.038 0.000 1.030 153 N CA 1.879 54.957 53.050 0.047 0.000 0.856 153 N CB -0.431 38.078 38.487 0.037 0.000 1.023 153 N HN 0.373 nan 8.380 nan 0.000 0.424 154 S N 1.070 116.800 115.700 0.050 0.000 2.488 154 S HA -0.060 4.410 4.470 0.000 0.000 0.246 154 S C 1.633 176.216 174.600 -0.028 0.000 0.992 154 S CA 0.501 58.709 58.200 0.012 0.000 0.963 154 S CB -0.639 62.573 63.200 0.019 0.000 0.754 154 S HN 0.289 nan 8.310 nan 0.000 0.519 155 L N 1.137 122.355 121.223 -0.008 0.000 2.713 155 L HA 0.194 4.534 4.340 0.000 0.000 0.245 155 L C 0.353 177.208 176.870 -0.025 0.000 1.169 155 L CA -0.360 54.458 54.840 -0.037 0.000 0.962 155 L CB -1.730 40.332 42.059 0.005 0.000 1.161 155 L HN 0.272 nan 8.230 nan 0.000 0.427 156 N N 0.000 118.689 118.700 -0.019 0.000 1.763 156 N HA 0.000 4.740 4.740 0.000 0.000 0.220 156 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 156 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667