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 1ltg_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.484 nan 4.420 nan 0.000 0.270 2 P C -0.058 177.248 177.300 0.010 0.000 1.223 2 P CA -0.067 63.042 63.100 0.015 0.000 0.785 2 P CB 0.416 32.134 31.700 0.030 0.000 0.923 3 Q N -0.741 119.061 119.800 0.004 0.000 2.189 3 Q HA 0.166 4.506 4.340 0.000 0.000 0.223 3 Q C -0.062 175.937 176.000 -0.002 0.000 0.828 3 Q CA 0.035 55.838 55.803 0.001 0.000 0.967 3 Q CB 0.778 29.516 28.738 -0.001 0.000 1.139 3 Q HN 0.698 nan 8.270 nan 0.000 0.497 4 T N -3.915 110.638 114.554 -0.003 0.000 2.868 4 T HA 0.355 4.705 4.350 0.000 0.000 0.306 4 T C 0.478 175.172 174.700 -0.011 0.000 1.224 4 T CA -0.818 61.277 62.100 -0.009 0.000 1.012 4 T CB 1.000 69.862 68.868 -0.011 0.000 1.221 4 T HN 0.083 nan 8.240 nan 0.000 0.499 5 I N 1.012 121.569 120.570 -0.022 0.000 2.286 5 I HA -0.148 4.022 4.170 0.000 0.000 0.248 5 I C 2.178 178.276 176.117 -0.031 0.000 1.115 5 I CA 1.958 63.237 61.300 -0.034 0.000 1.392 5 I CB -0.303 37.667 38.000 -0.050 0.000 1.065 5 I HN 0.905 nan 8.210 nan 0.000 0.418 6 T N 0.434 114.972 114.554 -0.027 0.000 2.684 6 T HA -0.218 4.132 4.350 0.000 0.000 0.267 6 T C 1.661 176.354 174.700 -0.012 0.000 1.036 6 T CA 1.863 63.948 62.100 -0.025 0.000 1.148 6 T CB -0.420 68.433 68.868 -0.025 0.000 0.863 6 T HN 0.502 nan 8.240 nan 0.000 0.436 7 E N 0.751 120.948 120.200 -0.005 0.000 2.047 7 E HA -0.031 4.319 4.350 0.000 0.000 0.191 7 E C 2.247 178.862 176.600 0.025 0.000 0.987 7 E CA 0.764 57.166 56.400 0.003 0.000 0.799 7 E CB -0.311 29.389 29.700 0.001 0.000 0.752 7 E HN 0.329 nan 8.360 nan 0.000 0.449 8 L N 0.717 121.964 121.223 0.040 0.000 1.989 8 L HA -0.236 4.104 4.340 0.000 0.000 0.211 8 L C 2.605 179.592 176.870 0.194 0.000 1.071 8 L CA 1.579 56.483 54.840 0.107 0.000 0.749 8 L CB -0.389 41.714 42.059 0.073 0.000 0.890 8 L HN 0.277 nan 8.230 nan 0.000 0.431 9 c N -0.497 118.156 118.600 0.088 0.000 2.413 9 c HA -0.198 4.372 4.570 0.000 0.000 0.277 9 c C 3.050 177.223 174.090 0.139 0.000 1.228 9 c CA 1.532 57.909 56.329 0.079 0.000 1.731 9 c CB -0.926 41.557 42.510 -0.045 0.000 2.042 9 c HN 0.708 nan 8.230 nan 0.000 0.468 10 S N -0.104 115.629 115.700 0.054 0.000 2.484 10 S HA -0.210 4.260 4.470 0.000 0.000 0.250 10 S C 1.674 176.265 174.600 -0.014 0.000 0.995 10 S CA 1.280 59.492 58.200 0.019 0.000 0.967 10 S CB -0.521 62.676 63.200 -0.005 0.000 0.752 10 S HN 0.746 nan 8.310 nan 0.000 0.517 11 E N -0.450 119.724 120.200 -0.044 0.000 2.489 11 E HA 0.028 4.378 4.350 0.000 0.000 0.193 11 E C -0.747 175.483 176.600 -0.618 0.000 1.057 11 E CA 0.118 56.339 56.400 -0.299 0.000 0.866 11 E CB 0.275 29.780 29.700 -0.325 0.000 0.916 11 E HN 0.501 nan 8.360 nan 0.000 0.500 12 Y N -0.273 120.021 120.300 -0.011 0.000 2.567 12 Y HA 0.405 4.955 4.550 0.000 0.000 0.333 12 Y C 0.327 176.244 175.900 0.028 0.000 1.106 12 Y CA -0.937 57.173 58.100 0.017 0.000 1.157 12 Y CB 1.168 39.612 38.460 -0.026 0.000 1.277 12 Y HN -0.271 nan 8.280 nan 0.000 0.490 13 R N 1.760 122.379 120.500 0.199 0.000 2.360 13 R HA 0.321 4.661 4.340 0.000 0.000 0.318 13 R C -1.126 175.296 176.300 0.204 0.000 0.950 13 R CA -0.308 55.877 56.100 0.143 0.000 0.837 13 R CB 0.145 30.502 30.300 0.095 0.000 1.165 13 R HN 1.022 nan 8.270 nan 0.000 0.458 14 N N 1.462 120.261 118.700 0.165 0.000 3.022 14 N HA -0.135 4.605 4.740 0.000 0.000 0.246 14 N C -1.406 174.235 175.510 0.217 0.000 1.119 14 N CA 1.141 54.305 53.050 0.189 0.000 0.681 14 N CB -0.553 38.068 38.487 0.223 0.000 1.037 14 N HN 0.754 nan 8.380 nan 0.000 0.561 15 T N -1.939 112.675 114.554 0.100 0.000 2.940 15 T HA 0.685 5.035 4.350 0.000 0.000 0.288 15 T C -0.472 174.221 174.700 -0.012 0.000 1.045 15 T CA -0.757 61.331 62.100 -0.020 0.000 1.018 15 T CB 2.827 71.615 68.868 -0.134 0.000 1.151 15 T HN 0.189 nan 8.240 nan 0.000 0.529 16 Q N 0.798 120.571 119.800 -0.045 0.000 2.331 16 Q HA 0.353 4.693 4.340 0.000 0.000 0.249 16 Q C -1.483 174.448 176.000 -0.115 0.000 0.913 16 Q CA -0.708 55.038 55.803 -0.094 0.000 0.874 16 Q CB 1.373 30.050 28.738 -0.101 0.000 1.384 16 Q HN 0.611 nan 8.270 nan 0.000 0.427 17 I N 3.427 123.917 120.570 -0.132 0.000 2.692 17 I HA 0.091 4.261 4.170 0.000 0.000 0.284 17 I C -0.520 175.511 176.117 -0.144 0.000 1.159 17 I CA 0.548 61.786 61.300 -0.103 0.000 1.423 17 I CB 0.125 38.073 38.000 -0.087 0.000 1.380 17 I HN 0.652 nan 8.210 nan 0.000 0.580 18 Y N 2.914 123.152 120.300 -0.103 0.000 2.373 18 Y HA 0.260 4.810 4.550 0.000 0.000 0.336 18 Y C 0.239 176.068 175.900 -0.118 0.000 0.979 18 Y CA -0.591 57.459 58.100 -0.082 0.000 1.080 18 Y CB 2.012 40.421 38.460 -0.085 0.000 1.190 18 Y HN 0.407 nan 8.280 nan 0.000 0.446 19 T N 5.696 120.298 114.554 0.080 0.000 2.733 19 T HA 0.326 4.676 4.350 0.000 0.000 0.294 19 T C 0.781 175.471 174.700 -0.016 0.000 0.956 19 T CA -0.077 62.024 62.100 0.002 0.000 0.987 19 T CB 0.697 69.560 68.868 -0.008 0.000 0.920 19 T HN 0.557 nan 8.240 nan 0.000 0.470 20 I N 2.671 123.171 120.570 -0.115 0.000 2.947 20 I HA 0.157 4.327 4.170 0.000 0.000 0.263 20 I C 1.150 177.185 176.117 -0.138 0.000 1.130 20 I CA 0.071 61.234 61.300 -0.229 0.000 1.448 20 I CB -0.072 37.593 38.000 -0.558 0.000 1.222 20 I HN 0.685 nan 8.210 nan 0.000 0.453 21 N N 1.940 120.585 118.700 -0.092 0.000 2.689 21 N HA -0.250 4.490 4.740 0.000 0.000 0.263 21 N C -0.891 174.618 175.510 -0.000 0.000 0.987 21 N CA 0.832 53.862 53.050 -0.033 0.000 0.782 21 N CB -0.587 37.889 38.487 -0.019 0.000 0.903 21 N HN 0.493 nan 8.380 nan 0.000 0.547 22 D N -1.135 119.281 120.400 0.025 0.000 2.710 22 D HA 0.277 4.917 4.640 0.000 0.000 0.276 22 D C -1.216 175.209 176.300 0.208 0.000 1.267 22 D CA -0.669 53.397 54.000 0.109 0.000 0.772 22 D CB 0.736 41.621 40.800 0.142 0.000 1.299 22 D HN 0.328 nan 8.370 nan 0.000 0.421 23 K N 0.906 121.437 120.400 0.218 0.000 2.090 23 K HA 0.577 4.897 4.320 0.000 0.000 0.249 23 K C 0.009 176.778 176.600 0.282 0.000 0.995 23 K CA -0.742 55.675 56.287 0.217 0.000 0.914 23 K CB 1.014 33.576 32.500 0.102 0.000 1.057 23 K HN 0.412 nan 8.250 nan 0.000 0.462 24 I N 2.409 123.078 120.570 0.164 0.000 2.529 24 I HA -0.059 4.111 4.170 0.000 0.000 0.284 24 I C 1.209 177.319 176.117 -0.011 0.000 1.082 24 I CA -0.407 60.821 61.300 -0.119 0.000 1.406 24 I CB 0.856 38.853 38.000 -0.005 0.000 1.405 24 I HN 0.669 nan 8.210 nan 0.000 0.548 25 L N 4.932 126.071 121.223 -0.140 0.000 2.145 25 L HA 0.168 4.508 4.340 0.000 0.000 0.201 25 L C 0.828 177.700 176.870 0.004 0.000 1.075 25 L CA 1.591 56.426 54.840 -0.007 0.000 0.773 25 L CB 0.149 42.194 42.059 -0.024 0.000 0.936 25 L HN 0.573 nan 8.230 nan 0.000 0.451 26 S N -1.990 113.634 115.700 -0.126 0.000 2.600 26 S HA 0.498 4.968 4.470 0.000 0.000 0.300 26 S C -1.733 172.703 174.600 -0.272 0.000 1.087 26 S CA -0.287 57.807 58.200 -0.177 0.000 0.965 26 S CB 1.772 64.879 63.200 -0.154 0.000 1.089 26 S HN 0.168 nan 8.310 nan 0.000 0.496 27 Y N 0.750 120.726 120.300 -0.540 0.000 2.386 27 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 27 Y C -1.072 174.636 175.900 -0.319 0.000 1.002 27 Y CA -0.167 57.626 58.100 -0.511 0.000 1.068 27 Y CB 1.651 39.520 38.460 -0.985 0.000 1.203 27 Y HN 0.594 nan 8.280 nan 0.000 0.443 28 T N 6.289 120.377 114.554 -0.776 0.000 2.921 28 T HA 0.328 4.678 4.350 0.000 0.000 0.297 28 T C -1.642 172.684 174.700 -0.623 0.000 1.013 28 T CA -0.772 61.019 62.100 -0.515 0.000 0.990 28 T CB 1.534 70.228 68.868 -0.291 0.000 1.023 28 T HN 0.679 nan 8.240 nan 0.000 0.447 29 E N 1.718 121.660 120.200 -0.429 0.000 2.256 29 E HA 0.594 4.944 4.350 0.000 0.000 0.268 29 E C -1.400 175.116 176.600 -0.140 0.000 0.877 29 E CA -0.595 55.633 56.400 -0.286 0.000 0.757 29 E CB 1.569 31.171 29.700 -0.165 0.000 1.183 29 E HN 0.519 nan 8.360 nan 0.000 0.418 30 S N 4.334 119.973 115.700 -0.101 0.000 2.557 30 S HA 0.352 4.822 4.470 0.000 0.000 0.291 30 S C 0.157 174.732 174.600 -0.042 0.000 1.116 30 S CA -0.685 57.475 58.200 -0.066 0.000 0.992 30 S CB 0.954 64.113 63.200 -0.068 0.000 1.028 30 S HN 0.680 nan 8.310 nan 0.000 0.484 31 M N 3.696 123.279 119.600 -0.028 0.000 2.404 31 M HA 0.583 5.063 4.480 0.000 0.000 0.271 31 M C 0.386 176.676 176.300 -0.016 0.000 1.128 31 M CA -0.546 54.744 55.300 -0.017 0.000 0.982 31 M CB 0.223 32.817 32.600 -0.009 0.000 1.445 31 M HN 0.495 nan 8.290 nan 0.000 0.495 32 A N 1.633 124.441 122.820 -0.021 0.000 2.440 32 A HA 0.605 4.925 4.320 0.000 0.000 0.251 32 A C 0.777 178.352 177.584 -0.017 0.000 1.089 32 A CA -0.052 51.974 52.037 -0.019 0.000 0.779 32 A CB -0.112 18.874 19.000 -0.022 0.000 1.022 32 A HN 0.610 nan 8.150 nan 0.000 0.492 33 G N 1.129 109.921 108.800 -0.013 0.000 2.299 33 G HA2 0.384 4.344 3.960 0.000 0.000 0.256 33 G HA3 0.384 4.344 3.960 0.000 0.000 0.256 33 G C 0.553 175.446 174.900 -0.011 0.000 1.259 33 G CA 0.271 45.365 45.100 -0.011 0.000 0.943 33 G HN 0.999 nan 8.290 nan 0.000 0.479 34 K N 0.385 120.779 120.400 -0.011 0.000 3.553 34 K HA -0.189 4.131 4.320 0.000 0.000 0.303 34 K C 1.160 177.752 176.600 -0.014 0.000 1.327 34 K CA 1.365 57.645 56.287 -0.010 0.000 0.983 34 K CB -0.658 31.836 32.500 -0.010 0.000 1.275 34 K HN 0.452 nan 8.250 nan 0.000 0.453 35 R N 1.831 122.320 120.500 -0.018 0.000 2.659 35 R HA 0.040 4.380 4.340 0.000 0.000 0.418 35 R C -0.611 175.671 176.300 -0.029 0.000 1.076 35 R CA -0.049 56.036 56.100 -0.024 0.000 1.093 35 R CB 0.478 30.761 30.300 -0.028 0.000 1.400 35 R HN 0.222 nan 8.270 nan 0.000 0.583 36 E N 2.386 122.571 120.200 -0.024 0.000 1.944 36 E HA 0.140 4.490 4.350 0.000 0.000 0.272 36 E C -0.005 176.578 176.600 -0.028 0.000 1.195 36 E CA 0.104 56.489 56.400 -0.026 0.000 0.926 36 E CB 0.203 29.893 29.700 -0.018 0.000 1.051 36 E HN 0.317 nan 8.360 nan 0.000 0.404 37 M N -0.179 119.396 119.600 -0.041 0.000 3.008 37 M HA 0.639 5.120 4.480 0.000 0.000 0.271 37 M C -1.666 174.588 176.300 -0.077 0.000 1.265 37 M CA -1.190 54.084 55.300 -0.043 0.000 0.817 37 M CB 1.905 34.483 32.600 -0.036 0.000 1.638 37 M HN -0.025 nan 8.290 nan 0.000 0.479 38 V N 1.251 121.118 119.914 -0.080 0.000 2.735 38 V HA 0.678 4.798 4.120 0.000 0.000 0.310 38 V C -1.044 174.977 176.094 -0.122 0.000 1.061 38 V CA -0.527 61.681 62.300 -0.154 0.000 0.913 38 V CB 2.298 34.061 31.823 -0.101 0.000 1.005 38 V HN 0.726 nan 8.190 nan 0.000 0.428 39 I N 5.111 125.565 120.570 -0.194 0.000 2.545 39 I HA 0.625 4.795 4.170 0.000 0.000 0.292 39 I C -0.667 175.355 176.117 -0.158 0.000 1.040 39 I CA -0.524 60.700 61.300 -0.126 0.000 1.068 39 I CB 1.958 39.879 38.000 -0.131 0.000 1.251 39 I HN 0.603 nan 8.210 nan 0.000 0.424 40 I N 2.114 122.643 120.570 -0.068 0.000 2.689 40 I HA 0.855 5.025 4.170 0.000 0.000 0.299 40 I C -0.244 175.768 176.117 -0.176 0.000 1.059 40 I CA -0.345 60.881 61.300 -0.124 0.000 1.055 40 I CB 2.327 40.295 38.000 -0.053 0.000 1.243 40 I HN 0.578 nan 8.210 nan 0.000 0.425 41 T N 0.227 114.576 114.554 -0.341 0.000 2.888 41 T HA 0.736 5.086 4.350 0.000 0.000 0.288 41 T C -0.772 173.501 174.700 -0.711 0.000 1.063 41 T CA -0.580 61.327 62.100 -0.322 0.000 1.010 41 T CB 1.706 70.473 68.868 -0.169 0.000 1.214 41 T HN 0.460 nan 8.240 nan 0.000 0.533 42 F N -0.164 119.813 119.950 0.045 0.000 2.639 42 F HA 0.629 5.156 4.527 -0.000 0.000 0.339 42 F C 1.429 177.252 175.800 0.038 0.000 1.071 42 F CA -1.347 56.692 58.000 0.065 0.000 0.994 42 F CB 1.398 40.451 39.000 0.088 0.000 1.341 42 F HN 0.462 nan 8.300 nan 0.000 0.498 43 K N 0.082 120.628 120.400 0.242 0.000 2.063 43 K HA -0.087 4.233 4.320 0.000 0.000 0.208 43 K C 1.580 178.247 176.600 0.111 0.000 1.048 43 K CA 1.541 57.907 56.287 0.132 0.000 0.928 43 K CB -0.659 31.911 32.500 0.117 0.000 0.713 43 K HN 0.485 nan 8.250 nan 0.000 0.442 44 S N -0.158 115.629 115.700 0.145 0.000 2.626 44 S HA -0.009 4.461 4.470 0.000 0.000 0.245 44 S C 1.477 176.118 174.600 0.069 0.000 0.973 44 S CA 0.848 59.109 58.200 0.101 0.000 0.959 44 S CB -0.753 62.511 63.200 0.106 0.000 0.762 44 S HN 0.536 nan 8.310 nan 0.000 0.539 45 G N 1.085 109.918 108.800 0.056 0.000 2.234 45 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 45 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 45 G C -0.228 174.654 174.900 -0.030 0.000 0.987 45 G CA 0.118 45.224 45.100 0.008 0.000 0.625 45 G HN 0.593 nan 8.290 nan 0.000 0.532 46 E N 1.455 121.648 120.200 -0.012 0.000 2.324 46 E HA 0.453 4.803 4.350 0.000 0.000 0.271 46 E C -0.014 176.421 176.600 -0.276 0.000 1.028 46 E CA 0.392 56.681 56.400 -0.184 0.000 0.890 46 E CB 0.682 30.292 29.700 -0.150 0.000 1.004 46 E HN 0.184 nan 8.360 nan 0.000 0.431 47 T N 3.586 117.840 114.554 -0.501 0.000 2.824 47 T HA 0.513 4.863 4.350 0.000 0.000 0.280 47 T C -0.750 173.559 174.700 -0.652 0.000 0.995 47 T CA -0.493 61.363 62.100 -0.406 0.000 1.009 47 T CB 0.323 69.050 68.868 -0.236 0.000 0.955 47 T HN 0.204 nan 8.240 nan 0.000 0.452 48 F N 1.380 121.343 119.950 0.021 0.000 2.603 48 F HA 0.563 5.090 4.527 0.000 0.000 0.317 48 F C 0.156 175.967 175.800 0.019 0.000 1.066 48 F CA -1.157 56.863 58.000 0.033 0.000 0.941 48 F CB 2.053 41.095 39.000 0.070 0.000 1.291 48 F HN 0.495 nan 8.300 nan 0.000 0.472 49 Q N -0.192 119.746 119.800 0.230 0.000 2.496 49 Q HA 0.875 5.215 4.340 0.000 0.000 0.286 49 Q C -2.019 174.059 176.000 0.131 0.000 1.103 49 Q CA -1.158 54.717 55.803 0.120 0.000 0.813 49 Q CB 2.582 31.362 28.738 0.071 0.000 1.444 49 Q HN 0.403 nan 8.270 nan 0.000 0.443 50 V N 1.445 121.404 119.914 0.076 0.000 2.376 50 V HA 0.216 4.336 4.120 0.000 0.000 0.287 50 V C -0.324 175.796 176.094 0.043 0.000 1.015 50 V CA -0.633 61.713 62.300 0.077 0.000 0.834 50 V CB 1.165 33.021 31.823 0.055 0.000 1.001 50 V HN 0.824 nan 8.190 nan 0.000 0.428 51 E N 2.494 122.730 120.200 0.060 0.000 2.604 51 E HA -0.003 4.347 4.350 0.000 0.000 0.267 51 E C -0.203 176.400 176.600 0.006 0.000 0.970 51 E CA -0.006 56.415 56.400 0.034 0.000 0.956 51 E CB 0.824 30.549 29.700 0.042 0.000 0.939 51 E HN 0.496 nan 8.360 nan 0.000 0.465 52 V N 6.040 125.957 119.914 0.005 0.000 2.673 52 V HA 0.000 4.120 4.120 0.000 0.000 0.303 52 V C -1.984 174.116 176.094 0.010 0.000 1.046 52 V CA -0.995 61.303 62.300 -0.002 0.000 1.126 52 V CB 0.564 32.386 31.823 -0.001 0.000 0.934 52 V HN 0.688 nan 8.190 nan 0.000 0.487 53 P HA 0.144 nan 4.420 nan 0.000 0.263 53 P C 0.378 177.747 177.300 0.115 0.000 1.276 53 P CA 0.395 63.496 63.100 0.002 0.000 0.986 53 P CB 0.100 31.773 31.700 -0.045 0.000 1.105 54 G N 1.727 110.675 108.800 0.246 0.000 2.599 54 G HA2 0.166 4.126 3.960 0.000 0.000 0.264 54 G HA3 0.166 4.126 3.960 0.000 0.000 0.264 54 G C 1.064 176.040 174.900 0.127 0.000 1.200 54 G CA -0.497 44.679 45.100 0.126 0.000 0.896 54 G HN 0.352 nan 8.290 nan 0.000 0.536 55 S N -0.292 115.414 115.700 0.011 0.000 2.440 55 S HA -0.126 4.344 4.470 0.000 0.000 0.238 55 S C 1.279 175.841 174.600 -0.063 0.000 1.010 55 S CA 0.997 59.191 58.200 -0.011 0.000 0.972 55 S CB -0.059 63.127 63.200 -0.022 0.000 0.774 55 S HN 0.520 nan 8.310 nan 0.000 0.501 56 Q N 1.298 120.987 119.800 -0.185 0.000 2.894 56 Q HA 0.385 4.725 4.340 0.000 0.000 0.358 56 Q C -0.966 174.739 176.000 -0.491 0.000 1.155 56 Q CA 0.280 55.916 55.803 -0.278 0.000 0.960 56 Q CB -0.278 28.275 28.738 -0.308 0.000 1.428 56 Q HN 0.636 nan 8.270 nan 0.000 0.437 57 H N -0.620 118.439 119.070 -0.018 0.000 2.966 57 H HA 0.314 4.870 4.556 0.000 0.000 0.347 57 H C -0.606 174.726 175.328 0.007 0.000 1.048 57 H CA -0.972 55.072 56.048 -0.006 0.000 1.295 57 H CB 1.189 30.945 29.762 -0.010 0.000 1.744 57 H HN 0.153 nan 8.280 nan 0.000 0.513 58 I N 1.987 122.646 120.570 0.148 0.000 2.638 58 I HA -0.037 4.133 4.170 0.000 0.000 0.286 58 I C 1.104 177.275 176.117 0.090 0.000 1.088 58 I CA -0.109 61.247 61.300 0.094 0.000 1.397 58 I CB 0.644 38.696 38.000 0.086 0.000 1.414 58 I HN 0.770 nan 8.210 nan 0.000 0.566 59 D N 2.981 123.417 120.400 0.060 0.000 2.221 59 D HA -0.160 4.480 4.640 0.000 0.000 0.204 59 D C 1.993 178.315 176.300 0.037 0.000 0.982 59 D CA 1.682 55.708 54.000 0.043 0.000 0.857 59 D CB 0.131 40.950 40.800 0.032 0.000 0.934 59 D HN 0.716 nan 8.370 nan 0.000 0.475 60 S N 0.426 116.153 115.700 0.045 0.000 2.382 60 S HA -0.194 4.276 4.470 0.000 0.000 0.228 60 S C 1.958 176.584 174.600 0.042 0.000 1.027 60 S CA 0.762 58.987 58.200 0.042 0.000 0.991 60 S CB -0.329 62.900 63.200 0.049 0.000 0.823 60 S HN 0.269 nan 8.310 nan 0.000 0.469 61 Q N 0.760 120.596 119.800 0.061 0.000 2.083 61 Q HA 0.000 4.340 4.340 0.000 0.000 0.198 61 Q C 2.090 178.073 176.000 -0.028 0.000 0.969 61 Q CA 0.997 56.833 55.803 0.055 0.000 0.838 61 Q CB -0.067 28.765 28.738 0.157 0.000 0.900 61 Q HN 0.397 nan 8.270 nan 0.000 0.436 62 K N 1.295 121.682 120.400 -0.022 0.000 2.001 62 K HA -0.229 4.091 4.320 0.000 0.000 0.214 62 K C 1.877 178.457 176.600 -0.034 0.000 1.050 62 K CA 2.070 58.327 56.287 -0.050 0.000 0.934 62 K CB -0.154 32.341 32.500 -0.008 0.000 0.718 62 K HN 0.195 nan 8.250 nan 0.000 0.443 63 K N -0.284 120.111 120.400 -0.008 0.000 2.147 63 K HA -0.042 4.278 4.320 0.000 0.000 0.205 63 K C 2.078 178.676 176.600 -0.004 0.000 1.049 63 K CA 1.510 57.796 56.287 -0.003 0.000 0.936 63 K CB -0.261 32.243 32.500 0.007 0.000 0.722 63 K HN 0.110 nan 8.250 nan 0.000 0.446 64 A N 1.768 124.587 122.820 -0.002 0.000 1.969 64 A HA -0.004 4.316 4.320 0.000 0.000 0.218 64 A C 2.137 179.717 177.584 -0.006 0.000 1.169 64 A CA 0.887 52.926 52.037 0.004 0.000 0.635 64 A CB -0.500 18.512 19.000 0.019 0.000 0.810 64 A HN 0.300 nan 8.150 nan 0.000 0.445 65 I N -0.262 120.285 120.570 -0.038 0.000 2.226 65 I HA -0.218 3.952 4.170 0.000 0.000 0.245 65 I C 2.413 178.520 176.117 -0.017 0.000 1.100 65 I CA 1.176 62.448 61.300 -0.047 0.000 1.374 65 I CB -0.205 37.717 38.000 -0.130 0.000 1.057 65 I HN 0.311 nan 8.210 nan 0.000 0.413 66 E N 0.439 120.629 120.200 -0.016 0.000 2.047 66 E HA -0.244 4.106 4.350 0.000 0.000 0.191 66 E C 2.146 178.754 176.600 0.014 0.000 0.987 66 E CA 1.003 57.404 56.400 0.001 0.000 0.799 66 E CB -0.418 29.281 29.700 -0.001 0.000 0.752 66 E HN 0.428 nan 8.360 nan 0.000 0.449 67 R N 0.355 120.861 120.500 0.011 0.000 2.083 67 R HA -0.171 4.169 4.340 0.000 0.000 0.237 67 R C 2.377 178.692 176.300 0.024 0.000 1.137 67 R CA 1.914 58.024 56.100 0.016 0.000 0.951 67 R CB -0.245 30.063 30.300 0.012 0.000 0.851 67 R HN 0.074 nan 8.270 nan 0.000 0.434 68 M N 1.280 120.895 119.600 0.025 0.000 2.108 68 M HA -0.155 4.325 4.480 0.000 0.000 0.261 68 M C 1.587 177.919 176.300 0.053 0.000 1.066 68 M CA 1.828 57.149 55.300 0.035 0.000 1.107 68 M CB -0.023 32.597 32.600 0.034 0.000 1.356 68 M HN 0.045 nan 8.290 nan 0.000 0.406 69 K N -0.216 120.216 120.400 0.054 0.000 2.097 69 K HA -0.152 4.168 4.320 0.000 0.000 0.206 69 K C 1.634 178.292 176.600 0.097 0.000 1.049 69 K CA 1.483 57.821 56.287 0.084 0.000 0.933 69 K CB -0.488 32.051 32.500 0.065 0.000 0.717 69 K HN 0.397 nan 8.250 nan 0.000 0.442 70 D N 0.576 121.013 120.400 0.061 0.000 2.092 70 D HA -0.139 4.501 4.640 0.000 0.000 0.193 70 D C 1.916 178.241 176.300 0.042 0.000 0.994 70 D CA 1.480 55.508 54.000 0.046 0.000 0.828 70 D CB -0.578 40.239 40.800 0.028 0.000 0.963 70 D HN 0.118 nan 8.370 nan 0.000 0.450 71 T N 1.129 115.709 114.554 0.043 0.000 2.720 71 T HA -0.086 4.264 4.350 0.000 0.000 0.268 71 T C 2.166 176.903 174.700 0.061 0.000 1.037 71 T CA 0.630 62.755 62.100 0.041 0.000 1.144 71 T CB -0.245 68.645 68.868 0.036 0.000 0.864 71 T HN 0.131 nan 8.240 nan 0.000 0.444 72 L N 0.293 121.573 121.223 0.095 0.000 2.109 72 L HA 0.034 4.374 4.340 0.000 0.000 0.207 72 L C 2.816 179.764 176.870 0.130 0.000 1.086 72 L CA 1.037 55.964 54.840 0.144 0.000 0.760 72 L CB -0.461 41.709 42.059 0.186 0.000 0.910 72 L HN 0.157 nan 8.230 nan 0.000 0.437 73 R N 0.474 121.012 120.500 0.064 0.000 2.092 73 R HA -0.182 4.159 4.340 0.000 0.000 0.231 73 R C 2.194 178.435 176.300 -0.099 0.000 1.119 73 R CA 1.444 57.446 56.100 -0.164 0.000 0.970 73 R CB -0.106 30.112 30.300 -0.136 0.000 0.864 73 R HN 0.221 nan 8.270 nan 0.000 0.440 74 I N 0.347 120.896 120.570 -0.035 0.000 2.716 74 I HA -0.082 4.088 4.170 0.000 0.000 0.259 74 I C 1.434 177.531 176.117 -0.033 0.000 1.172 74 I CA 1.280 62.556 61.300 -0.041 0.000 1.478 74 I CB 0.176 38.162 38.000 -0.022 0.000 1.104 74 I HN 0.093 nan 8.210 nan 0.000 0.439 75 T N -0.321 114.238 114.554 0.008 0.000 2.812 75 T HA -0.200 4.150 4.350 0.000 0.000 0.264 75 T C 1.701 176.401 174.700 -0.001 0.000 1.042 75 T CA 1.784 63.896 62.100 0.020 0.000 1.140 75 T CB -0.525 68.385 68.868 0.069 0.000 0.870 75 T HN 0.446 nan 8.240 nan 0.000 0.445 76 Y N 2.020 122.286 120.300 -0.058 0.000 2.114 76 Y HA -0.034 4.516 4.550 0.000 0.000 0.284 76 Y C 1.973 177.814 175.900 -0.098 0.000 1.143 76 Y CA 1.030 59.082 58.100 -0.081 0.000 1.135 76 Y CB -0.639 37.730 38.460 -0.151 0.000 0.980 76 Y HN 0.096 nan 8.280 nan 0.000 0.499 77 L N -0.236 120.760 121.223 -0.379 0.000 2.083 77 L HA -0.181 4.159 4.340 0.000 0.000 0.209 77 L C 2.354 179.048 176.870 -0.294 0.000 1.083 77 L CA 2.051 56.650 54.840 -0.402 0.000 0.752 77 L CB -1.087 40.856 42.059 -0.195 0.000 0.899 77 L HN 0.432 nan 8.230 nan 0.000 0.433 78 T N -4.407 110.035 114.554 -0.187 0.000 3.100 78 T HA 0.014 4.364 4.350 0.000 0.000 0.253 78 T C 0.652 175.281 174.700 -0.118 0.000 1.118 78 T CA -0.016 62.008 62.100 -0.126 0.000 1.058 78 T CB 0.030 68.852 68.868 -0.076 0.000 0.953 78 T HN 0.384 nan 8.240 nan 0.000 0.515 79 E N 0.997 121.108 120.200 -0.148 0.000 2.442 79 E HA -0.124 4.226 4.350 0.000 0.000 0.256 79 E C -0.929 175.651 176.600 -0.034 0.000 1.095 79 E CA 0.367 56.706 56.400 -0.101 0.000 0.747 79 E CB -2.215 27.425 29.700 -0.099 0.000 1.310 79 E HN 0.622 nan 8.360 nan 0.000 0.396 80 T N 1.236 115.780 114.554 -0.016 0.000 2.869 80 T HA 0.239 4.589 4.350 0.000 0.000 0.295 80 T C 0.367 175.094 174.700 0.045 0.000 0.987 80 T CA -0.684 61.422 62.100 0.009 0.000 1.109 80 T CB 1.188 70.061 68.868 0.007 0.000 0.932 80 T HN -0.023 nan 8.240 nan 0.000 0.518 81 K N 2.794 123.220 120.400 0.042 0.000 2.322 81 K HA 0.291 4.611 4.320 0.000 0.000 0.283 81 K C 0.109 176.741 176.600 0.053 0.000 1.042 81 K CA -0.513 55.811 56.287 0.060 0.000 0.958 81 K CB 0.873 33.396 32.500 0.038 0.000 0.984 81 K HN 0.466 nan 8.250 nan 0.000 0.473 82 I N 2.475 123.090 120.570 0.074 0.000 2.428 82 I HA -0.017 4.153 4.170 0.000 0.000 0.289 82 I C 1.349 177.453 176.117 -0.022 0.000 1.019 82 I CA 0.129 61.450 61.300 0.034 0.000 1.351 82 I CB 1.115 39.154 38.000 0.065 0.000 1.412 82 I HN 0.664 nan 8.210 nan 0.000 0.513 83 D N 5.250 125.629 120.400 -0.035 0.000 2.429 83 D HA 0.093 4.733 4.640 0.000 0.000 0.242 83 D C 0.148 176.406 176.300 -0.069 0.000 1.076 83 D CA 1.217 55.191 54.000 -0.042 0.000 0.955 83 D CB 0.642 41.425 40.800 -0.028 0.000 1.076 83 D HN 0.460 nan 8.370 nan 0.000 0.448 84 K N 0.036 120.394 120.400 -0.070 0.000 2.328 84 K HA 0.549 4.869 4.320 0.000 0.000 0.246 84 K C -0.937 175.595 176.600 -0.113 0.000 0.955 84 K CA -0.781 55.458 56.287 -0.082 0.000 0.817 84 K CB 2.696 35.160 32.500 -0.060 0.000 1.208 84 K HN 0.094 nan 8.250 nan 0.000 0.432 85 L N 1.032 122.170 121.223 -0.142 0.000 2.342 85 L HA 0.491 4.831 4.340 0.000 0.000 0.271 85 L C -0.897 175.887 176.870 -0.144 0.000 1.008 85 L CA -1.051 53.666 54.840 -0.204 0.000 0.818 85 L CB 2.016 43.822 42.059 -0.423 0.000 1.296 85 L HN 0.735 nan 8.230 nan 0.000 0.427 86 c N 4.524 123.020 118.600 -0.173 0.000 2.319 86 c HA 0.815 5.385 4.570 0.000 0.000 0.323 86 c C -0.335 173.609 174.090 -0.242 0.000 1.277 86 c CA -0.394 55.825 56.329 -0.183 0.000 1.517 86 c CB 0.228 42.603 42.510 -0.224 0.000 2.206 86 c HN 0.596 nan 8.230 nan 0.000 0.486 87 V N 3.594 123.416 119.914 -0.154 0.000 3.007 87 V HA 0.690 4.810 4.120 0.000 0.000 0.311 87 V C -0.847 175.240 176.094 -0.012 0.000 1.120 87 V CA -0.867 61.392 62.300 -0.069 0.000 0.980 87 V CB 1.673 33.569 31.823 0.121 0.000 1.033 87 V HN 0.914 nan 8.190 nan 0.000 0.429 88 W N 3.759 125.115 121.300 0.093 0.000 2.419 88 W HA 0.281 4.941 4.660 -0.000 0.000 0.312 88 W C 0.720 177.314 176.519 0.125 0.000 1.323 88 W CA 0.020 57.419 57.345 0.090 0.000 1.293 88 W CB 1.086 30.586 29.460 0.067 0.000 1.324 88 W HN 1.026 nan 8.180 nan 0.000 0.512 89 N N 1.669 120.560 118.700 0.318 0.000 2.370 89 N HA -0.150 4.590 4.740 0.000 0.000 0.198 89 N C 0.240 175.865 175.510 0.191 0.000 1.156 89 N CA 0.184 53.380 53.050 0.243 0.000 0.839 89 N CB -0.449 38.144 38.487 0.175 0.000 0.989 89 N HN 0.324 nan 8.380 nan 0.000 0.468 90 N N -0.346 118.469 118.700 0.193 0.000 2.328 90 N HA 0.154 4.894 4.740 0.000 0.000 0.247 90 N C -0.888 174.674 175.510 0.086 0.000 1.165 90 N CA -0.238 52.883 53.050 0.119 0.000 0.873 90 N CB 0.443 38.989 38.487 0.100 0.000 1.125 90 N HN 0.025 nan 8.380 nan 0.000 0.513 91 K N -0.250 120.216 120.400 0.110 0.000 2.464 91 K HA 0.460 4.780 4.320 0.000 0.000 0.253 91 K C -1.182 175.467 176.600 0.081 0.000 0.933 91 K CA -0.397 55.935 56.287 0.076 0.000 0.801 91 K CB 2.242 34.788 32.500 0.076 0.000 1.271 91 K HN -0.104 nan 8.250 nan 0.000 0.430 92 T N 3.383 117.965 114.554 0.047 0.000 2.807 92 T HA 0.438 4.788 4.350 0.000 0.000 0.279 92 T C -2.240 172.471 174.700 0.018 0.000 0.993 92 T CA -1.368 60.751 62.100 0.032 0.000 0.970 92 T CB 1.156 70.034 68.868 0.016 0.000 0.950 92 T HN 0.441 nan 8.240 nan 0.000 0.441 93 P HA 0.179 nan 4.420 nan 0.000 0.273 93 P C -0.357 176.991 177.300 0.080 0.000 1.250 93 P CA -0.603 62.496 63.100 -0.001 0.000 0.793 93 P CB 0.643 32.312 31.700 -0.053 0.000 1.011 94 N N -0.420 118.356 118.700 0.127 0.000 2.492 94 N HA 0.072 4.812 4.740 0.000 0.000 0.262 94 N C 0.112 175.851 175.510 0.382 0.000 1.202 94 N CA 0.009 53.241 53.050 0.302 0.000 0.926 94 N CB 0.264 39.017 38.487 0.443 0.000 1.078 94 N HN 0.300 nan 8.380 nan 0.000 0.454 95 S N 2.046 117.966 115.700 0.367 0.000 2.499 95 S HA 0.244 4.714 4.470 0.000 0.000 0.275 95 S C 0.320 175.164 174.600 0.406 0.000 1.257 95 S CA -0.644 57.789 58.200 0.389 0.000 1.050 95 S CB 0.181 63.653 63.200 0.454 0.000 0.937 95 S HN 0.289 nan 8.310 nan 0.000 0.490 96 I N 3.647 124.379 120.570 0.270 0.000 2.588 96 I HA 0.188 4.358 4.170 0.000 0.000 0.283 96 I C 1.030 177.217 176.117 0.116 0.000 1.119 96 I CA -0.093 61.267 61.300 0.100 0.000 1.419 96 I CB 1.132 39.163 38.000 0.053 0.000 1.394 96 I HN 0.796 nan 8.210 nan 0.000 0.562 97 A N 4.779 127.469 122.820 -0.217 0.000 2.009 97 A HA 0.757 5.077 4.320 0.000 0.000 0.197 97 A C 0.630 178.013 177.584 -0.335 0.000 1.471 97 A CA 0.641 52.347 52.037 -0.551 0.000 0.973 97 A CB 0.356 18.519 19.000 -1.394 0.000 1.020 97 A HN 0.746 nan 8.150 nan 0.000 0.476 98 A N -1.030 121.631 122.820 -0.265 0.000 2.588 98 A HA 0.798 5.118 4.320 0.000 0.000 0.290 98 A C -1.385 176.122 177.584 -0.129 0.000 1.136 98 A CA -0.214 51.719 52.037 -0.173 0.000 0.681 98 A CB 0.772 19.656 19.000 -0.193 0.000 1.282 98 A HN 0.858 nan 8.150 nan 0.000 0.421 99 I N 0.030 120.548 120.570 -0.087 0.000 2.841 99 I HA 0.612 4.782 4.170 0.000 0.000 0.298 99 I C -0.891 175.196 176.117 -0.049 0.000 1.304 99 I CA -0.169 61.089 61.300 -0.070 0.000 1.019 99 I CB 2.303 40.280 38.000 -0.038 0.000 1.282 99 I HN 1.005 nan 8.210 nan 0.000 0.432 100 S N 6.425 122.097 115.700 -0.046 0.000 2.548 100 S HA 0.821 5.291 4.470 0.000 0.000 0.286 100 S C -0.952 173.635 174.600 -0.022 0.000 1.098 100 S CA -0.871 57.310 58.200 -0.032 0.000 0.930 100 S CB 2.149 65.327 63.200 -0.037 0.000 1.070 100 S HN 0.610 nan 8.310 nan 0.000 0.480 101 M N 1.775 121.367 119.600 -0.012 0.000 2.393 101 M HA 0.555 5.035 4.480 0.000 0.000 0.299 101 M C -1.122 175.174 176.300 -0.007 0.000 1.103 101 M CA -0.453 54.844 55.300 -0.005 0.000 0.910 101 M CB 2.607 35.209 32.600 0.004 0.000 1.659 101 M HN 0.816 nan 8.290 nan 0.000 0.445 102 K N 2.764 123.161 120.400 -0.006 0.000 2.545 102 K HA 0.648 4.968 4.320 0.000 0.000 0.252 102 K C -0.798 175.799 176.600 -0.004 0.000 0.948 102 K CA -0.071 56.212 56.287 -0.006 0.000 0.827 102 K CB 1.139 33.633 32.500 -0.009 0.000 1.128 102 K HN 0.783 nan 8.250 nan 0.000 0.429 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667