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 3h3h_1_A DATA FIRST_RESID 3 DATA SEQUENCE PITQAFAQQF SREWIDAWNA HDLDAILSHY ADGFEXSSPX IVQIAGXPSG DATA SEQUENCE RLRGKEQVGA YWREALRXIP DLHFEWIATL AGVDSVAIHY RGAKGRLALE DATA SEQUENCE VFHFGPDRRV VKALAHYAG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.240 177.300 -0.099 0.000 1.155 3 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 3 P CB 0.000 31.682 31.700 -0.031 0.000 0.726 4 I N 1.210 121.714 120.570 -0.110 0.000 2.752 4 I HA 0.189 4.388 4.170 0.049 0.000 0.287 4 I C 1.223 177.293 176.117 -0.079 0.000 1.188 4 I CA 0.644 61.847 61.300 -0.162 0.000 1.427 4 I CB 0.451 38.385 38.000 -0.111 0.000 1.365 4 I HN 0.647 nan 8.210 nan 0.000 0.585 5 T N 2.544 117.066 114.554 -0.054 0.000 2.943 5 T HA 0.261 4.641 4.350 0.049 0.000 0.284 5 T C 0.657 175.391 174.700 0.056 0.000 1.015 5 T CA -0.629 61.475 62.100 0.008 0.000 1.042 5 T CB 2.007 70.883 68.868 0.012 0.000 1.055 5 T HN 0.471 nan 8.240 nan 0.000 0.500 6 Q N 1.104 120.928 119.800 0.039 0.000 2.084 6 Q HA 0.044 4.413 4.340 0.049 0.000 0.202 6 Q C 2.392 178.414 176.000 0.037 0.000 0.978 6 Q CA 2.253 58.081 55.803 0.042 0.000 0.844 6 Q CB -1.063 27.695 28.738 0.033 0.000 0.898 6 Q HN 0.935 nan 8.270 nan 0.000 0.426 7 A N -0.353 122.489 122.820 0.037 0.000 1.883 7 A HA -0.203 4.147 4.320 0.049 0.000 0.217 7 A C 2.013 179.607 177.584 0.017 0.000 1.186 7 A CA 1.588 53.638 52.037 0.021 0.000 0.624 7 A CB -1.107 17.910 19.000 0.028 0.000 0.822 7 A HN 0.561 nan 8.150 nan 0.000 0.444 8 F N 0.934 120.835 119.950 -0.082 0.000 2.102 8 F HA -0.086 4.467 4.527 0.043 0.000 0.298 8 F C 2.544 178.279 175.800 -0.108 0.000 1.105 8 F CA 1.417 59.345 58.000 -0.119 0.000 1.239 8 F CB -0.487 38.395 39.000 -0.197 0.000 0.991 8 F HN 0.254 nan 8.300 nan 0.000 0.474 9 A N 0.068 122.862 122.820 -0.043 0.000 1.883 9 A HA -0.223 4.126 4.320 0.049 0.000 0.217 9 A C 2.130 179.653 177.584 -0.102 0.000 1.186 9 A CA 1.788 53.776 52.037 -0.081 0.000 0.624 9 A CB -0.779 18.248 19.000 0.046 0.000 0.822 9 A HN 0.526 nan 8.150 nan 0.000 0.444 10 Q N -0.950 118.798 119.800 -0.087 0.000 2.079 10 Q HA -0.191 4.178 4.340 0.049 0.000 0.200 10 Q C 2.168 178.039 176.000 -0.214 0.000 0.974 10 Q CA 1.839 57.573 55.803 -0.114 0.000 0.840 10 Q CB -0.500 28.192 28.738 -0.076 0.000 0.898 10 Q HN 0.814 nan 8.270 nan 0.000 0.430 11 Q N 0.329 119.993 119.800 -0.228 0.000 2.046 11 Q HA -0.132 4.237 4.340 0.049 0.000 0.200 11 Q C 1.800 177.599 176.000 -0.335 0.000 0.975 11 Q CA 1.242 56.890 55.803 -0.258 0.000 0.836 11 Q CB -0.603 28.006 28.738 -0.216 0.000 0.896 11 Q HN 0.301 nan 8.270 nan 0.000 0.428 12 F N 0.755 120.342 119.950 -0.606 0.000 2.091 12 F HA -0.253 4.299 4.527 0.041 0.000 0.299 12 F C 2.290 177.828 175.800 -0.436 0.000 1.103 12 F CA 2.177 59.805 58.000 -0.620 0.000 1.228 12 F CB -0.732 37.770 39.000 -0.830 0.000 0.984 12 F HN 0.271 nan 8.300 nan 0.000 0.477 13 S N 0.248 115.751 115.700 -0.329 0.000 2.383 13 S HA -0.183 4.317 4.470 0.049 0.000 0.227 13 S C 2.157 176.540 174.600 -0.361 0.000 1.026 13 S CA 0.960 58.979 58.200 -0.301 0.000 0.981 13 S CB -0.738 62.403 63.200 -0.098 0.000 0.818 13 S HN 0.501 nan 8.310 nan 0.000 0.472 14 R N 1.254 121.511 120.500 -0.405 0.000 2.091 14 R HA -0.079 4.290 4.340 0.049 0.000 0.238 14 R C 2.566 178.676 176.300 -0.316 0.000 1.136 14 R CA 1.916 57.797 56.100 -0.366 0.000 0.959 14 R CB -0.365 29.742 30.300 -0.321 0.000 0.856 14 R HN 0.658 nan 8.270 nan 0.000 0.437 15 E N -0.805 119.161 120.200 -0.391 0.000 2.077 15 E HA -0.233 4.146 4.350 0.049 0.000 0.193 15 E C 1.658 177.984 176.600 -0.457 0.000 0.989 15 E CA 1.236 57.393 56.400 -0.405 0.000 0.800 15 E CB -0.169 29.234 29.700 -0.495 0.000 0.746 15 E HN 0.405 nan 8.360 nan 0.000 0.452 16 W N 1.315 122.117 121.300 -0.830 0.000 2.407 16 W HA -0.109 4.576 4.660 0.042 0.000 0.305 16 W C 1.846 178.245 176.519 -0.199 0.000 1.196 16 W CA 0.895 57.861 57.345 -0.632 0.000 1.311 16 W CB -0.002 28.948 29.460 -0.849 0.000 1.135 16 W HN -0.068 nan 8.180 nan 0.000 0.514 17 I N 0.870 121.438 120.570 -0.003 0.000 2.179 17 I HA -0.279 3.920 4.170 0.049 0.000 0.242 17 I C 1.841 177.850 176.117 -0.179 0.000 1.088 17 I CA 1.831 63.109 61.300 -0.037 0.000 1.357 17 I CB -1.515 36.503 38.000 0.031 0.000 1.051 17 I HN -0.005 nan 8.210 nan 0.000 0.409 18 D N 1.146 121.430 120.400 -0.194 0.000 2.123 18 D HA -0.133 4.537 4.640 0.049 0.000 0.196 18 D C 2.276 178.432 176.300 -0.240 0.000 0.992 18 D CA 1.615 55.498 54.000 -0.195 0.000 0.833 18 D CB -0.112 40.587 40.800 -0.169 0.000 0.954 18 D HN 0.302 nan 8.370 nan 0.000 0.455 19 A N 0.058 122.709 122.820 -0.281 0.000 1.877 19 A HA -0.173 4.176 4.320 0.049 0.000 0.216 19 A C 2.213 179.509 177.584 -0.480 0.000 1.186 19 A CA 1.327 53.159 52.037 -0.341 0.000 0.620 19 A CB -1.265 17.545 19.000 -0.317 0.000 0.822 19 A HN 0.312 nan 8.150 nan 0.000 0.443 20 W N 0.364 121.301 121.300 -0.605 0.000 2.358 20 W HA -0.145 4.550 4.660 0.058 0.000 0.303 20 W C 2.098 178.267 176.519 -0.583 0.000 1.208 20 W CA 1.271 58.181 57.345 -0.727 0.000 1.274 20 W CB -0.222 28.526 29.460 -1.186 0.000 1.138 20 W HN 0.320 nan 8.180 nan 0.000 0.515 21 N N -0.183 118.327 118.700 -0.318 0.000 2.381 21 N HA -0.077 4.692 4.740 0.049 0.000 0.182 21 N C 1.497 176.711 175.510 -0.494 0.000 1.025 21 N CA 1.456 54.301 53.050 -0.341 0.000 0.888 21 N CB -0.680 37.644 38.487 -0.271 0.000 0.965 21 N HN 0.106 nan 8.380 nan 0.000 0.438 22 A N -0.318 122.263 122.820 -0.399 0.000 2.208 22 A HA 0.025 4.375 4.320 0.049 0.000 0.209 22 A C -0.238 177.133 177.584 -0.354 0.000 1.161 22 A CA 0.151 51.964 52.037 -0.374 0.000 0.782 22 A CB -0.699 18.161 19.000 -0.234 0.000 0.816 22 A HN 0.541 nan 8.150 nan 0.000 0.477 23 H N -0.862 118.081 119.070 -0.211 0.000 2.770 23 H HA -0.153 4.431 4.556 0.047 0.000 0.309 23 H C -0.618 174.567 175.328 -0.239 0.000 1.206 23 H CA 0.457 56.374 56.048 -0.219 0.000 1.147 23 H CB -1.155 28.531 29.762 -0.127 0.000 1.422 23 H HN 0.479 nan 8.280 nan 0.000 0.420 24 D N 0.933 121.199 120.400 -0.224 0.000 2.477 24 D HA 0.097 4.766 4.640 0.049 0.000 0.239 24 D C 0.850 176.985 176.300 -0.274 0.000 1.102 24 D CA -0.564 53.312 54.000 -0.207 0.000 0.901 24 D CB 0.777 41.460 40.800 -0.194 0.000 1.026 24 D HN 0.217 nan 8.370 nan 0.000 0.515 25 L N 3.647 124.741 121.223 -0.214 0.000 2.046 25 L HA -0.093 4.276 4.340 0.049 0.000 0.208 25 L C 1.352 178.158 176.870 -0.106 0.000 1.077 25 L CA 1.889 56.615 54.840 -0.189 0.000 0.747 25 L CB -0.248 41.761 42.059 -0.084 0.000 0.896 25 L HN 0.268 nan 8.230 nan 0.000 0.432 26 D N -0.157 120.196 120.400 -0.077 0.000 2.123 26 D HA -0.177 4.493 4.640 0.049 0.000 0.196 26 D C 2.176 178.434 176.300 -0.071 0.000 0.992 26 D CA 1.621 55.593 54.000 -0.047 0.000 0.833 26 D CB -0.174 40.600 40.800 -0.043 0.000 0.954 26 D HN 0.506 nan 8.370 nan 0.000 0.455 27 A N 0.504 123.255 122.820 -0.116 0.000 1.898 27 A HA -0.118 4.231 4.320 0.049 0.000 0.216 27 A C 2.400 179.925 177.584 -0.098 0.000 1.181 27 A CA 0.826 52.784 52.037 -0.131 0.000 0.620 27 A CB -0.684 18.239 19.000 -0.129 0.000 0.819 27 A HN 0.186 nan 8.150 nan 0.000 0.442 28 I N -0.273 120.200 120.570 -0.163 0.000 2.127 28 I HA -0.296 3.903 4.170 0.049 0.000 0.241 28 I C 2.334 178.612 176.117 0.269 0.000 1.075 28 I CA 1.405 62.633 61.300 -0.121 0.000 1.334 28 I CB -0.347 37.284 38.000 -0.614 0.000 1.040 28 I HN 0.275 nan 8.210 nan 0.000 0.405 29 L N 0.385 121.723 121.223 0.192 0.000 2.201 29 L HA -0.171 4.198 4.340 0.049 0.000 0.212 29 L C 2.704 179.730 176.870 0.260 0.000 1.105 29 L CA 1.355 56.372 54.840 0.296 0.000 0.775 29 L CB -0.612 41.572 42.059 0.209 0.000 0.913 29 L HN 0.398 nan 8.230 nan 0.000 0.440 30 S N -1.610 114.120 115.700 0.051 0.000 2.442 30 S HA -0.192 4.307 4.470 0.049 0.000 0.236 30 S C 1.741 176.259 174.600 -0.136 0.000 1.007 30 S CA 0.750 58.896 58.200 -0.090 0.000 0.965 30 S CB -0.514 62.542 63.200 -0.239 0.000 0.773 30 S HN 0.487 nan 8.310 nan 0.000 0.504 31 H N -0.334 118.863 119.070 0.212 0.000 2.551 31 H HA 0.260 4.855 4.556 0.065 0.000 0.266 31 H C -0.418 174.923 175.328 0.021 0.000 0.977 31 H CA 0.376 56.513 56.048 0.148 0.000 1.163 31 H CB -0.130 29.694 29.762 0.103 0.000 1.381 31 H HN 0.506 nan 8.280 nan 0.000 0.581 32 Y N 0.118 120.499 120.300 0.134 0.000 2.420 32 Y HA 0.505 5.076 4.550 0.035 0.000 0.334 32 Y C 0.463 176.409 175.900 0.075 0.000 1.094 32 Y CA -1.179 56.897 58.100 -0.040 0.000 1.126 32 Y CB 1.097 39.206 38.460 -0.583 0.000 1.217 32 Y HN -0.042 nan 8.280 nan 0.000 0.462 33 A N 1.719 124.703 122.820 0.274 0.000 2.407 33 A HA 0.211 4.560 4.320 0.049 0.000 0.248 33 A C -0.338 177.463 177.584 0.361 0.000 1.082 33 A CA -0.681 51.520 52.037 0.272 0.000 0.785 33 A CB -0.037 19.105 19.000 0.237 0.000 1.020 33 A HN 0.723 nan 8.150 nan 0.000 0.489 34 D N 0.554 121.110 120.400 0.259 0.000 2.472 34 D HA 0.348 5.017 4.640 0.049 0.000 0.237 34 D C 1.372 177.808 176.300 0.227 0.000 1.141 34 D CA 1.974 56.115 54.000 0.235 0.000 0.875 34 D CB 0.503 41.391 40.800 0.147 0.000 1.192 34 D HN 1.140 nan 8.370 nan 0.000 0.450 35 G N 1.794 110.700 108.800 0.177 0.000 2.155 35 G HA2 -0.288 3.701 3.960 0.049 0.000 0.257 35 G HA3 -0.288 3.701 3.960 0.049 0.000 0.257 35 G C 0.416 175.373 174.900 0.096 0.000 0.983 35 G CA 0.392 45.541 45.100 0.080 0.000 0.676 35 G HN 0.541 nan 8.290 nan 0.000 0.528 36 F N 0.681 120.697 119.950 0.111 0.000 2.545 36 F HA 0.683 5.229 4.527 0.032 0.000 0.348 36 F C 0.493 176.351 175.800 0.096 0.000 1.163 36 F CA -0.581 57.506 58.000 0.146 0.000 1.331 36 F CB 0.544 39.716 39.000 0.287 0.000 1.138 36 F HN 0.302 nan 8.300 nan 0.000 0.602 40 S N 1.952 117.679 115.700 0.045 0.000 2.533 40 S HA 0.840 5.339 4.470 0.049 0.000 0.271 40 S C -3.018 171.623 174.600 0.067 0.000 1.143 40 S CA -1.104 57.160 58.200 0.106 0.000 0.891 40 S CB 1.528 64.870 63.200 0.236 0.000 1.105 40 S HN 0.648 nan 8.310 nan 0.000 0.468 44 V N 2.541 122.425 119.914 -0.048 0.000 2.282 44 V HA -0.276 3.874 4.120 0.049 0.000 0.249 44 V C 2.579 178.657 176.094 -0.027 0.000 1.057 44 V CA 2.131 64.410 62.300 -0.034 0.000 1.032 44 V CB -0.615 31.198 31.823 -0.018 0.000 0.645 44 V HN 0.413 nan 8.190 nan 0.000 0.447 45 Q N -0.452 119.337 119.800 -0.019 0.000 2.046 45 Q HA -0.087 4.282 4.340 0.049 0.000 0.200 45 Q C 2.210 178.203 176.000 -0.012 0.000 0.975 45 Q CA 1.863 57.660 55.803 -0.010 0.000 0.836 45 Q CB -0.354 28.383 28.738 -0.001 0.000 0.896 45 Q HN 0.626 nan 8.270 nan 0.000 0.428 46 I N 0.468 121.027 120.570 -0.018 0.000 2.188 46 I HA -0.125 4.074 4.170 0.049 0.000 0.237 46 I C 2.292 178.391 176.117 -0.031 0.000 1.073 46 I CA 1.057 62.349 61.300 -0.014 0.000 1.359 46 I CB -0.467 37.529 38.000 -0.005 0.000 1.083 46 I HN 0.022 nan 8.210 nan 0.000 0.412 47 A N 0.395 123.179 122.820 -0.060 0.000 2.119 47 A HA 0.340 4.690 4.320 0.049 0.000 0.217 47 A C 1.339 178.895 177.584 -0.046 0.000 1.153 47 A CA 0.986 52.985 52.037 -0.062 0.000 0.692 47 A CB -0.962 17.980 19.000 -0.096 0.000 0.799 47 A HN 0.637 nan 8.150 nan 0.000 0.458 51 S N 0.666 116.348 115.700 -0.030 0.000 2.447 51 S HA 0.255 4.754 4.470 0.049 0.000 0.233 51 S C 1.707 176.286 174.600 -0.036 0.000 1.006 51 S CA 1.502 59.684 58.200 -0.031 0.000 0.957 51 S CB -0.971 62.208 63.200 -0.034 0.000 0.773 51 S HN 0.861 nan 8.310 nan 0.000 0.507 52 G N 0.592 109.366 108.800 -0.044 0.000 2.198 52 G HA2 -0.110 3.880 3.960 0.049 0.000 0.260 52 G HA3 -0.110 3.880 3.960 0.049 0.000 0.260 52 G C 0.104 174.964 174.900 -0.066 0.000 1.025 52 G CA 0.382 45.450 45.100 -0.053 0.000 0.769 52 G HN 1.087 nan 8.290 nan 0.000 0.507 53 R N -0.718 119.738 120.500 -0.074 0.000 2.589 53 R HA 0.938 5.307 4.340 0.049 0.000 0.293 53 R C -0.218 176.008 176.300 -0.122 0.000 0.963 53 R CA -0.130 55.921 56.100 -0.081 0.000 0.905 53 R CB 1.152 31.415 30.300 -0.061 0.000 1.144 53 R HN 0.676 nan 8.270 nan 0.000 0.459 54 L N 1.664 122.794 121.223 -0.154 0.000 2.309 54 L HA 0.823 5.192 4.340 0.049 0.000 0.261 54 L C 0.103 176.816 176.870 -0.261 0.000 1.021 54 L CA -1.412 53.302 54.840 -0.210 0.000 0.823 54 L CB 2.513 44.411 42.059 -0.269 0.000 1.366 54 L HN 0.992 nan 8.230 nan 0.000 0.423 55 R N 0.382 120.704 120.500 -0.296 0.000 2.643 55 R HA 0.815 5.185 4.340 0.049 0.000 0.269 55 R C -0.656 175.406 176.300 -0.397 0.000 1.037 55 R CA -0.305 55.564 56.100 -0.385 0.000 0.894 55 R CB 2.047 32.211 30.300 -0.226 0.000 1.238 55 R HN 0.820 nan 8.270 nan 0.000 0.459 56 G N 1.875 110.335 108.800 -0.566 0.000 2.692 56 G HA2 -0.185 3.804 3.960 0.049 0.000 0.686 56 G HA3 -0.185 3.804 3.960 0.049 0.000 0.686 56 G C -0.180 174.517 174.900 -0.338 0.000 1.243 56 G CA -0.218 44.670 45.100 -0.353 0.000 0.782 56 G HN 0.676 nan 8.290 nan 0.000 0.625 57 K N 0.837 121.214 120.400 -0.039 0.000 2.148 57 K HA 0.077 4.427 4.320 0.049 0.000 0.204 57 K C 2.880 179.478 176.600 -0.005 0.000 1.050 57 K CA 2.143 58.489 56.287 0.098 0.000 0.942 57 K CB -0.140 32.480 32.500 0.200 0.000 0.724 57 K HN 0.824 nan 8.250 nan 0.000 0.446 58 E N 1.701 121.880 120.200 -0.035 0.000 2.031 58 E HA -0.271 4.108 4.350 0.049 0.000 0.193 58 E C 1.835 178.393 176.600 -0.070 0.000 0.994 58 E CA 1.592 57.971 56.400 -0.036 0.000 0.800 58 E CB -0.654 29.027 29.700 -0.031 0.000 0.752 58 E HN 0.480 nan 8.360 nan 0.000 0.447 59 Q N -0.382 119.346 119.800 -0.121 0.000 2.046 59 Q HA -0.086 4.284 4.340 0.049 0.000 0.200 59 Q C 2.424 178.313 176.000 -0.184 0.000 0.975 59 Q CA 1.655 57.374 55.803 -0.140 0.000 0.836 59 Q CB -0.070 28.566 28.738 -0.170 0.000 0.896 59 Q HN 0.436 nan 8.270 nan 0.000 0.428 60 V N 0.196 119.925 119.914 -0.308 0.000 2.453 60 V HA -0.133 4.016 4.120 0.049 0.000 0.247 60 V C 2.263 178.089 176.094 -0.447 0.000 1.048 60 V CA 1.692 63.703 62.300 -0.482 0.000 1.049 60 V CB -0.979 30.409 31.823 -0.725 0.000 0.672 60 V HN 0.598 nan 8.190 nan 0.000 0.457 61 G N -0.122 108.560 108.800 -0.198 0.000 2.422 61 G HA2 -0.209 3.781 3.960 0.049 0.000 0.218 61 G HA3 -0.209 3.781 3.960 0.049 0.000 0.218 61 G C 1.766 176.691 174.900 0.043 0.000 1.146 61 G CA 1.063 46.161 45.100 -0.002 0.000 0.769 61 G HN 0.590 nan 8.290 nan 0.000 0.547 62 A N 0.201 123.028 122.820 0.012 0.000 1.883 62 A HA -0.087 4.262 4.320 0.049 0.000 0.217 62 A C 2.228 179.882 177.584 0.117 0.000 1.186 62 A CA 1.818 53.886 52.037 0.051 0.000 0.624 62 A CB -0.735 18.281 19.000 0.028 0.000 0.822 62 A HN 0.510 nan 8.150 nan 0.000 0.444 63 Y N -0.928 119.345 120.300 -0.046 0.000 2.181 63 Y HA -0.205 4.373 4.550 0.045 0.000 0.288 63 Y C 2.064 178.099 175.900 0.226 0.000 1.146 63 Y CA 1.576 59.691 58.100 0.024 0.000 1.164 63 Y CB -0.381 38.028 38.460 -0.085 0.000 0.982 63 Y HN 0.444 nan 8.280 nan 0.000 0.515 64 W N 0.894 122.206 121.300 0.021 0.000 2.467 64 W HA 0.017 4.699 4.660 0.038 0.000 0.275 64 W C 2.655 179.154 176.519 -0.032 0.000 1.239 64 W CA 1.132 58.469 57.345 -0.013 0.000 1.266 64 W CB -0.977 28.568 29.460 0.141 0.000 1.112 64 W HN 0.129 nan 8.180 nan 0.000 0.576 65 R N 0.857 121.469 120.500 0.186 0.000 2.081 65 R HA -0.165 4.205 4.340 0.049 0.000 0.235 65 R C 1.931 178.267 176.300 0.060 0.000 1.131 65 R CA 1.672 57.823 56.100 0.085 0.000 0.960 65 R CB -0.169 30.169 30.300 0.063 0.000 0.856 65 R HN -0.095 nan 8.270 nan 0.000 0.436 66 E N 0.309 120.548 120.200 0.066 0.000 2.110 66 E HA -0.151 4.228 4.350 0.049 0.000 0.193 66 E C 1.854 178.471 176.600 0.028 0.000 0.988 66 E CA 1.234 57.663 56.400 0.049 0.000 0.804 66 E CB -0.242 29.506 29.700 0.079 0.000 0.745 66 E HN 0.467 nan 8.360 nan 0.000 0.458 67 A N 1.147 123.974 122.820 0.013 0.000 1.877 67 A HA -0.147 4.202 4.320 0.049 0.000 0.216 67 A C 2.380 179.991 177.584 0.045 0.000 1.186 67 A CA 1.180 53.233 52.037 0.026 0.000 0.620 67 A CB -0.739 18.294 19.000 0.055 0.000 0.822 67 A HN 0.203 nan 8.150 nan 0.000 0.443 68 L N -1.115 120.140 121.223 0.054 0.000 2.141 68 L HA -0.064 4.305 4.340 0.049 0.000 0.209 68 L C 1.959 178.783 176.870 -0.077 0.000 1.094 68 L CA 0.486 55.305 54.840 -0.036 0.000 0.763 68 L CB -0.328 41.697 42.059 -0.056 0.000 0.908 68 L HN 0.356 nan 8.230 nan 0.000 0.437 72 P HA -0.092 nan 4.420 nan 0.000 0.226 72 P C 0.474 177.620 177.300 -0.257 0.000 1.153 72 P CA 1.258 64.226 63.100 -0.220 0.000 0.777 72 P CB 0.069 31.709 31.700 -0.100 0.000 0.794 73 D N -0.975 119.367 120.400 -0.097 0.000 2.525 73 D HA 0.055 4.724 4.640 0.049 0.000 0.229 73 D C 0.479 176.852 176.300 0.121 0.000 1.202 73 D CA -0.937 53.093 54.000 0.051 0.000 0.828 73 D CB -0.746 40.091 40.800 0.062 0.000 1.008 73 D HN -0.017 nan 8.370 nan 0.000 0.493 74 L N 1.863 123.092 121.223 0.010 0.000 2.615 74 L HA 0.168 4.537 4.340 0.049 0.000 0.284 74 L C -0.820 176.209 176.870 0.266 0.000 1.237 74 L CA 0.854 55.752 54.840 0.097 0.000 0.905 74 L CB -0.101 41.927 42.059 -0.052 0.000 1.149 74 L HN 0.285 nan 8.230 nan 0.000 0.499 75 H N 4.304 123.447 119.070 0.122 0.000 2.856 75 H HA 0.522 5.108 4.556 0.050 0.000 0.355 75 H C -1.525 174.003 175.328 0.334 0.000 1.079 75 H CA -0.697 55.425 56.048 0.123 0.000 1.240 75 H CB 0.811 30.646 29.762 0.121 0.000 1.701 75 H HN 0.399 nan 8.280 nan 0.000 0.527 76 F N 2.586 122.301 119.950 -0.391 0.000 2.411 76 F HA 0.259 4.815 4.527 0.048 0.000 0.352 76 F C 0.197 175.901 175.800 -0.159 0.000 1.123 76 F CA -1.021 56.900 58.000 -0.132 0.000 1.044 76 F CB 1.478 40.341 39.000 -0.228 0.000 1.135 76 F HN 0.570 nan 8.300 nan 0.000 0.461 77 E N 3.912 124.297 120.200 0.308 0.000 2.081 77 E HA 0.145 4.524 4.350 0.049 0.000 0.281 77 E C -1.003 175.769 176.600 0.287 0.000 0.986 77 E CA -0.498 56.079 56.400 0.294 0.000 0.796 77 E CB 0.436 30.292 29.700 0.261 0.000 1.085 77 E HN 0.444 nan 8.360 nan 0.000 0.398 78 W N 6.148 127.522 121.300 0.124 0.000 2.223 78 W HA 0.141 4.831 4.660 0.050 0.000 0.334 78 W C -0.169 176.388 176.519 0.063 0.000 1.334 78 W CA 0.145 57.559 57.345 0.114 0.000 1.246 78 W CB 0.396 29.909 29.460 0.088 0.000 1.184 78 W HN 0.696 nan 8.180 nan 0.000 0.563 79 I N 3.671 123.759 120.570 -0.803 0.000 3.570 79 I HA 0.398 4.598 4.170 0.049 0.000 0.270 79 I C 0.748 176.092 176.117 -1.289 0.000 1.162 79 I CA 0.197 60.982 61.300 -0.858 0.000 1.413 79 I CB -0.147 37.475 38.000 -0.630 0.000 1.437 79 I HN 0.458 nan 8.210 nan 0.000 0.457 80 A N -0.041 122.135 122.820 -1.074 0.000 2.605 80 A HA 0.723 5.073 4.320 0.049 0.000 0.294 80 A C -0.967 176.711 177.584 0.156 0.000 1.062 80 A CA -0.305 51.432 52.037 -0.500 0.000 0.682 80 A CB 1.331 20.236 19.000 -0.158 0.000 1.278 80 A HN -0.021 nan 8.150 nan 0.000 0.410 81 T N 1.321 116.134 114.554 0.431 0.000 2.886 81 T HA 0.666 5.045 4.350 0.049 0.000 0.292 81 T C -1.034 173.801 174.700 0.225 0.000 1.012 81 T CA -0.200 62.142 62.100 0.403 0.000 0.982 81 T CB 0.881 70.027 68.868 0.462 0.000 1.018 81 T HN 0.527 nan 8.240 nan 0.000 0.451 82 L N 1.886 123.203 121.223 0.155 0.000 2.371 82 L HA 0.886 5.255 4.340 0.049 0.000 0.262 82 L C -0.225 176.693 176.870 0.080 0.000 1.006 82 L CA -0.943 53.952 54.840 0.092 0.000 0.818 82 L CB 1.843 43.930 42.059 0.046 0.000 1.354 82 L HN 0.753 nan 8.230 nan 0.000 0.415 83 A N 0.447 123.302 122.820 0.057 0.000 2.318 83 A HA 0.881 5.231 4.320 0.049 0.000 0.324 83 A C 0.062 177.662 177.584 0.027 0.000 1.170 83 A CA 0.020 52.084 52.037 0.046 0.000 0.810 83 A CB 1.020 20.045 19.000 0.041 0.000 1.198 83 A HN 0.774 nan 8.150 nan 0.000 0.484 84 G N -0.085 108.728 108.800 0.022 0.000 2.828 84 G HA2 0.455 4.444 3.960 0.049 0.000 0.244 84 G HA3 0.455 4.444 3.960 0.049 0.000 0.244 84 G C 0.716 175.625 174.900 0.015 0.000 1.365 84 G CA 0.161 45.269 45.100 0.014 0.000 1.041 84 G HN 0.600 nan 8.290 nan 0.000 0.560 85 V N 0.977 120.905 119.914 0.023 0.000 2.283 85 V HA -0.013 4.136 4.120 0.049 0.000 0.243 85 V C 1.823 177.932 176.094 0.026 0.000 1.039 85 V CA 2.397 64.709 62.300 0.021 0.000 1.016 85 V CB -0.324 31.518 31.823 0.031 0.000 0.650 85 V HN 0.831 nan 8.190 nan 0.000 0.449 86 D N -0.775 119.666 120.400 0.068 0.000 2.563 86 D HA 0.107 4.776 4.640 0.049 0.000 0.237 86 D C 0.200 176.598 176.300 0.163 0.000 1.282 86 D CA 0.413 54.478 54.000 0.109 0.000 0.816 86 D CB 0.318 41.211 40.800 0.155 0.000 1.066 86 D HN 0.525 nan 8.370 nan 0.000 0.501 87 S N -1.171 114.570 115.700 0.069 0.000 2.595 87 S HA 0.760 5.260 4.470 0.049 0.000 0.281 87 S C -0.737 173.918 174.600 0.093 0.000 1.117 87 S CA -0.759 57.440 58.200 -0.001 0.000 0.873 87 S CB 2.250 65.196 63.200 -0.423 0.000 1.108 87 S HN -0.049 nan 8.310 nan 0.000 0.477 88 V N 0.621 120.651 119.914 0.193 0.000 2.680 88 V HA 0.869 5.019 4.120 0.049 0.000 0.309 88 V C -0.196 176.033 176.094 0.224 0.000 1.052 88 V CA -0.639 61.781 62.300 0.200 0.000 0.908 88 V CB 1.737 33.687 31.823 0.212 0.000 1.001 88 V HN 1.278 nan 8.190 nan 0.000 0.431 89 A N 5.413 128.332 122.820 0.164 0.000 2.304 89 A HA 0.857 5.206 4.320 0.049 0.000 0.314 89 A C -0.795 176.915 177.584 0.210 0.000 1.187 89 A CA -0.440 51.676 52.037 0.131 0.000 0.810 89 A CB 0.537 19.544 19.000 0.012 0.000 1.183 89 A HN 0.749 nan 8.150 nan 0.000 0.487 90 I N 2.898 123.630 120.570 0.269 0.000 2.330 90 I HA 0.247 4.446 4.170 0.049 0.000 0.289 90 I C -0.346 175.989 176.117 0.364 0.000 1.001 90 I CA -0.535 60.966 61.300 0.336 0.000 1.193 90 I CB 1.267 39.451 38.000 0.306 0.000 1.345 90 I HN 0.770 nan 8.210 nan 0.000 0.461 91 H N 7.492 126.669 119.070 0.177 0.000 2.467 91 H HA 0.594 5.179 4.556 0.048 0.000 0.326 91 H C -1.404 173.984 175.328 0.101 0.000 1.094 91 H CA -0.492 55.577 56.048 0.035 0.000 1.253 91 H CB 0.787 30.490 29.762 -0.097 0.000 1.439 91 H HN 0.462 nan 8.280 nan 0.000 0.479 92 Y N 1.461 121.572 120.300 -0.315 0.000 2.656 92 Y HA 0.417 4.998 4.550 0.051 0.000 0.334 92 Y C -1.264 174.456 175.900 -0.301 0.000 1.179 92 Y CA -1.374 56.561 58.100 -0.276 0.000 1.050 92 Y CB 1.020 39.449 38.460 -0.052 0.000 1.308 92 Y HN 0.596 nan 8.280 nan 0.000 0.456 93 R N 1.700 122.114 120.500 -0.142 0.000 2.221 93 R HA 0.628 4.997 4.340 0.049 0.000 0.327 93 R C 0.153 176.477 176.300 0.040 0.000 1.033 93 R CA 0.008 56.034 56.100 -0.125 0.000 0.887 93 R CB 0.697 30.980 30.300 -0.027 0.000 1.057 93 R HN 1.085 nan 8.270 nan 0.000 0.455 94 G N 2.133 110.882 108.800 -0.086 0.000 2.695 94 G HA2 0.444 4.433 3.960 0.049 0.000 0.213 94 G HA3 0.444 4.433 3.960 0.049 0.000 0.213 94 G C -0.756 174.282 174.900 0.230 0.000 1.406 94 G CA -0.425 44.712 45.100 0.062 0.000 1.049 94 G HN 0.769 nan 8.290 nan 0.000 0.573 95 A N -1.861 121.126 122.820 0.277 0.000 2.567 95 A HA 0.500 4.849 4.320 0.049 0.000 0.240 95 A C 1.448 179.100 177.584 0.113 0.000 1.053 95 A CA 1.753 53.911 52.037 0.202 0.000 0.755 95 A CB -0.976 18.119 19.000 0.158 0.000 0.978 95 A HN 2.397 nan 8.150 nan 0.000 0.507 96 K N 1.160 121.622 120.400 0.102 0.000 3.341 96 K HA 0.092 4.441 4.320 0.049 0.000 0.305 96 K C 2.074 178.709 176.600 0.058 0.000 1.270 96 K CA 2.132 58.458 56.287 0.066 0.000 0.897 96 K CB -2.447 30.077 32.500 0.040 0.000 1.264 96 K HN 3.064 nan 8.250 nan 0.000 0.468 97 G N -1.537 107.309 108.800 0.076 0.000 2.143 97 G HA2 -0.282 3.708 3.960 0.049 0.000 0.249 97 G HA3 -0.282 3.708 3.960 0.049 0.000 0.249 97 G C 0.068 174.981 174.900 0.021 0.000 0.981 97 G CA 0.996 46.128 45.100 0.054 0.000 0.665 97 G HN 1.444 nan 8.290 nan 0.000 0.528 98 R N -0.129 120.384 120.500 0.021 0.000 2.438 98 R HA 0.506 4.875 4.340 0.049 0.000 0.287 98 R C 0.383 176.658 176.300 -0.042 0.000 1.077 98 R CA -0.741 55.364 56.100 0.008 0.000 1.034 98 R CB 0.139 30.454 30.300 0.026 0.000 0.993 98 R HN 0.077 nan 8.270 nan 0.000 0.459 99 L N 3.074 124.269 121.223 -0.046 0.000 2.426 99 L HA 0.365 4.734 4.340 0.049 0.000 0.271 99 L C 0.027 176.802 176.870 -0.159 0.000 1.169 99 L CA 0.768 55.532 54.840 -0.126 0.000 0.836 99 L CB 1.279 43.327 42.059 -0.018 0.000 1.112 99 L HN 0.850 nan 8.230 nan 0.000 0.465 100 A N 3.961 126.524 122.820 -0.429 0.000 2.594 100 A HA 0.847 5.196 4.320 0.049 0.000 0.291 100 A C -1.578 175.702 177.584 -0.506 0.000 1.105 100 A CA -0.535 51.106 52.037 -0.660 0.000 0.694 100 A CB 1.666 19.949 19.000 -1.196 0.000 1.291 100 A HN 0.641 nan 8.150 nan 0.000 0.410 101 L N 1.029 122.024 121.223 -0.380 0.000 2.676 101 L HA 0.522 4.891 4.340 0.049 0.000 0.262 101 L C -1.227 175.588 176.870 -0.092 0.000 0.965 101 L CA -0.240 54.522 54.840 -0.130 0.000 0.920 101 L CB 1.565 43.509 42.059 -0.193 0.000 1.260 101 L HN 0.911 nan 8.230 nan 0.000 0.422 102 E N 3.109 123.278 120.200 -0.052 0.000 2.175 102 E HA 0.540 4.919 4.350 0.049 0.000 0.278 102 E C -1.439 174.901 176.600 -0.433 0.000 0.969 102 E CA -0.386 55.837 56.400 -0.296 0.000 0.796 102 E CB 1.952 31.329 29.700 -0.538 0.000 1.104 102 E HN 0.375 nan 8.360 nan 0.000 0.395 103 V N 5.492 125.167 119.914 -0.397 0.000 2.435 103 V HA 0.467 4.616 4.120 0.049 0.000 0.290 103 V C -0.784 175.035 176.094 -0.460 0.000 1.030 103 V CA -0.566 61.560 62.300 -0.290 0.000 0.881 103 V CB 0.672 32.444 31.823 -0.084 0.000 0.983 103 V HN 0.562 nan 8.190 nan 0.000 0.445 104 F N 3.115 122.940 119.950 -0.209 0.000 2.493 104 F HA 0.544 5.099 4.527 0.046 0.000 0.329 104 F C 0.335 175.830 175.800 -0.509 0.000 1.126 104 F CA -0.593 57.196 58.000 -0.351 0.000 0.937 104 F CB 1.313 39.974 39.000 -0.566 0.000 1.146 104 F HN 0.442 nan 8.300 nan 0.000 0.442 105 H N 3.343 122.330 119.070 -0.139 0.000 2.458 105 H HA 0.399 4.983 4.556 0.047 0.000 0.330 105 H C -1.041 174.125 175.328 -0.270 0.000 1.111 105 H CA -0.497 55.509 56.048 -0.069 0.000 1.245 105 H CB 1.688 31.458 29.762 0.015 0.000 1.456 105 H HN 0.431 nan 8.280 nan 0.000 0.488 106 F N 0.254 120.250 119.950 0.078 0.000 2.458 106 F HA 0.427 4.981 4.527 0.045 0.000 0.330 106 F C 1.179 176.997 175.800 0.029 0.000 1.082 106 F CA -0.438 57.568 58.000 0.011 0.000 0.995 106 F CB 1.566 40.504 39.000 -0.102 0.000 1.170 106 F HN 0.531 nan 8.300 nan 0.000 0.478 107 G N 1.047 109.966 108.800 0.198 0.000 2.568 107 G HA2 0.399 4.389 3.960 0.049 0.000 0.293 107 G HA3 0.399 4.389 3.960 0.049 0.000 0.293 107 G C -1.894 173.066 174.900 0.100 0.000 1.347 107 G CA -1.034 44.145 45.100 0.131 0.000 1.039 107 G HN 0.438 nan 8.290 nan 0.000 0.523 108 P HA 0.040 nan 4.420 nan 0.000 0.223 108 P C 0.172 177.490 177.300 0.030 0.000 1.151 108 P CA 0.856 63.977 63.100 0.035 0.000 0.787 108 P CB 0.368 32.088 31.700 0.033 0.000 0.788 109 D N -0.563 119.875 120.400 0.063 0.000 2.395 109 D HA 0.145 4.814 4.640 0.049 0.000 0.226 109 D C 1.147 177.506 176.300 0.098 0.000 1.146 109 D CA 0.275 54.316 54.000 0.068 0.000 0.830 109 D CB -0.347 40.503 40.800 0.084 0.000 0.958 109 D HN 0.056 nan 8.370 nan 0.000 0.501 110 R N 0.480 121.030 120.500 0.084 0.000 3.770 110 R HA -0.264 4.105 4.340 0.049 0.000 0.305 110 R C 0.403 176.954 176.300 0.419 0.000 1.184 110 R CA 1.309 57.476 56.100 0.110 0.000 0.823 110 R CB -3.064 27.236 30.300 0.001 0.000 1.285 110 R HN 0.353 nan 8.270 nan 0.000 0.499 111 R N -0.807 119.902 120.500 0.348 0.000 2.787 111 R HA 0.696 5.065 4.340 0.049 0.000 0.271 111 R C 0.072 176.435 176.300 0.106 0.000 0.993 111 R CA -0.604 55.671 56.100 0.292 0.000 0.993 111 R CB 1.969 32.393 30.300 0.207 0.000 1.155 111 R HN 0.097 nan 8.270 nan 0.000 0.486 112 V N 2.872 122.689 119.914 -0.162 0.000 2.479 112 V HA -0.027 4.122 4.120 0.049 0.000 0.281 112 V C 1.354 177.463 176.094 0.025 0.000 1.031 112 V CA 0.166 62.231 62.300 -0.391 0.000 1.038 112 V CB 1.129 32.617 31.823 -0.558 0.000 0.981 112 V HN 0.757 nan 8.190 nan 0.000 0.478 113 V N 1.815 121.771 119.914 0.070 0.000 3.431 113 V HA 0.386 4.535 4.120 0.049 0.000 0.253 113 V C 0.576 176.846 176.094 0.292 0.000 1.184 113 V CA 0.557 62.989 62.300 0.219 0.000 1.104 113 V CB -0.233 31.681 31.823 0.153 0.000 0.799 113 V HN 0.749 nan 8.190 nan 0.000 0.462 114 K N 0.360 120.918 120.400 0.263 0.000 2.550 114 K HA 0.756 5.105 4.320 0.049 0.000 0.252 114 K C -1.384 175.404 176.600 0.314 0.000 0.943 114 K CA 0.058 56.519 56.287 0.289 0.000 0.806 114 K CB 2.268 34.858 32.500 0.150 0.000 1.289 114 K HN 0.412 nan 8.250 nan 0.000 0.435 115 A N 3.521 126.549 122.820 0.347 0.000 2.435 115 A HA 0.817 5.167 4.320 0.049 0.000 0.304 115 A C -1.895 175.785 177.584 0.161 0.000 1.064 115 A CA -0.725 51.440 52.037 0.212 0.000 0.727 115 A CB 1.105 20.327 19.000 0.370 0.000 1.284 115 A HN 0.463 nan 8.150 nan 0.000 0.415 116 L N 1.092 122.337 121.223 0.037 0.000 2.439 116 L HA 0.695 5.064 4.340 0.049 0.000 0.270 116 L C 0.337 177.190 176.870 -0.029 0.000 0.972 116 L CA -0.129 54.728 54.840 0.028 0.000 0.836 116 L CB 1.761 43.864 42.059 0.073 0.000 1.255 116 L HN 0.884 nan 8.230 nan 0.000 0.404 117 A N 1.735 124.521 122.820 -0.057 0.000 2.304 117 A HA 0.826 5.175 4.320 0.049 0.000 0.301 117 A C -0.963 176.404 177.584 -0.361 0.000 1.132 117 A CA -0.190 51.781 52.037 -0.110 0.000 0.819 117 A CB 0.211 19.262 19.000 0.086 0.000 1.094 117 A HN 0.773 nan 8.150 nan 0.000 0.492 118 H N -0.835 117.967 119.070 -0.447 0.000 2.851 118 H HA 0.631 5.216 4.556 0.048 0.000 0.372 118 H C -1.784 173.112 175.328 -0.721 0.000 1.158 118 H CA -0.249 55.577 56.048 -0.370 0.000 1.159 118 H CB 1.339 30.974 29.762 -0.211 0.000 1.757 118 H HN 0.607 nan 8.280 nan 0.000 0.546 119 Y N -0.058 120.282 120.300 0.067 0.000 2.524 119 Y HA 0.630 5.209 4.550 0.047 0.000 0.347 119 Y C 0.148 176.049 175.900 0.002 0.000 1.005 119 Y CA -1.132 56.966 58.100 -0.003 0.000 1.025 119 Y CB 1.727 40.181 38.460 -0.009 0.000 1.275 119 Y HN 0.828 nan 8.280 nan 0.000 0.460 120 A N 1.037 123.936 122.820 0.131 0.000 2.313 120 A HA 0.792 5.141 4.320 0.049 0.000 0.261 120 A C 0.407 178.041 177.584 0.083 0.000 1.090 120 A CA 0.408 52.491 52.037 0.076 0.000 0.807 120 A CB 0.020 19.047 19.000 0.044 0.000 1.055 120 A HN 0.937 nan 8.150 nan 0.000 0.492 121 G N 0.000 108.830 108.800 0.050 0.000 5.446 121 G HA2 0.000 3.989 3.960 0.049 0.000 0.244 121 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 121 G CA 0.000 45.123 45.100 0.038 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925