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 1kte_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQAFVNSKIQ PGKVVVFIKP TCPFCRKTQE LLSQLPFKEG LLEFVDITAT DATA SEQUENCE SDTNEIQDYL QQLTGARTVP RVFIGKECIG GCTDLESMHK RGELLTRLQQ DATA SEQUENCE VGAVK 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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 Q N 0.345 119.974 119.800 -0.284 0.000 2.016 2 Q HA -0.005 4.333 4.340 -0.004 0.000 0.200 2 Q C 2.326 178.226 176.000 -0.166 0.000 0.978 2 Q CA 1.722 57.182 55.803 -0.571 0.000 0.833 2 Q CB -0.220 28.130 28.738 -0.648 0.000 0.895 2 Q HN 0.739 nan 8.270 nan 0.000 0.427 3 A N 0.635 123.415 122.820 -0.066 0.000 1.930 3 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 3 A C 1.868 179.494 177.584 0.072 0.000 1.175 3 A CA 0.977 53.018 52.037 0.006 0.000 0.627 3 A CB -0.726 18.283 19.000 0.015 0.000 0.815 3 A HN 0.419 nan 8.150 nan 0.000 0.443 4 F N 0.990 120.927 119.950 -0.021 0.000 2.046 4 F HA -0.214 4.311 4.527 -0.004 0.000 0.297 4 F C 2.378 178.222 175.800 0.074 0.000 1.123 4 F CA 2.490 60.505 58.000 0.024 0.000 1.199 4 F CB -0.486 38.528 39.000 0.024 0.000 0.972 4 F HN 0.141 nan 8.300 nan 0.000 0.474 5 V N 0.114 120.040 119.914 0.021 0.000 2.548 5 V HA -0.163 3.955 4.120 -0.004 0.000 0.249 5 V C 1.968 178.036 176.094 -0.043 0.000 1.055 5 V CA 2.179 64.438 62.300 -0.069 0.000 1.065 5 V CB -0.869 30.904 31.823 -0.084 0.000 0.681 5 V HN 0.406 nan 8.190 nan 0.000 0.462 6 N N 1.861 120.579 118.700 0.030 0.000 2.309 6 N HA -0.105 4.632 4.740 -0.004 0.000 0.182 6 N C 2.080 177.561 175.510 -0.048 0.000 1.018 6 N CA 1.806 54.864 53.050 0.013 0.000 0.876 6 N CB -0.277 38.243 38.487 0.056 0.000 0.972 6 N HN 0.827 nan 8.380 nan 0.000 0.434 7 S N 0.138 115.791 115.700 -0.078 0.000 2.428 7 S HA 0.068 4.535 4.470 -0.004 0.000 0.230 7 S C 1.659 176.176 174.600 -0.138 0.000 1.014 7 S CA 0.486 58.632 58.200 -0.091 0.000 0.957 7 S CB 0.126 63.280 63.200 -0.078 0.000 0.784 7 S HN 0.056 nan 8.310 nan 0.000 0.499 8 K N 1.803 122.082 120.400 -0.203 0.000 2.116 8 K HA 0.220 4.537 4.320 -0.004 0.000 0.203 8 K C 1.231 177.705 176.600 -0.210 0.000 1.052 8 K CA 0.423 56.563 56.287 -0.244 0.000 0.952 8 K CB -0.591 31.706 32.500 -0.339 0.000 0.729 8 K HN 0.694 nan 8.250 nan 0.000 0.446 9 I N 0.292 120.750 120.570 -0.186 0.000 2.416 9 I HA 0.211 4.378 4.170 -0.004 0.000 0.288 9 I C -0.585 175.477 176.117 -0.093 0.000 1.051 9 I CA -0.307 60.887 61.300 -0.176 0.000 1.375 9 I CB 0.643 38.486 38.000 -0.262 0.000 1.407 9 I HN -0.045 nan 8.210 nan 0.000 0.516 10 Q N 5.710 125.473 119.800 -0.061 0.000 2.377 10 Q HA 0.458 4.795 4.340 -0.004 0.000 0.279 10 Q C -2.730 173.268 176.000 -0.004 0.000 1.049 10 Q CA -1.831 53.953 55.803 -0.032 0.000 0.825 10 Q CB 3.005 31.716 28.738 -0.044 0.000 1.401 10 Q HN 0.486 nan 8.270 nan 0.000 0.404 11 P HA 0.028 nan 4.420 nan 0.000 0.264 11 P C 0.371 177.679 177.300 0.014 0.000 1.193 11 P CA 1.155 64.266 63.100 0.018 0.000 0.763 11 P CB 0.420 32.129 31.700 0.016 0.000 0.810 12 G N 1.541 110.356 108.800 0.026 0.000 2.157 12 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.248 12 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.248 12 G C 0.072 174.993 174.900 0.035 0.000 0.979 12 G CA -0.008 45.110 45.100 0.031 0.000 0.650 12 G HN 0.681 nan 8.290 nan 0.000 0.529 13 K N 0.176 120.586 120.400 0.018 0.000 2.316 13 K HA 0.676 4.994 4.320 -0.004 0.000 0.251 13 K C -0.466 176.121 176.600 -0.021 0.000 0.934 13 K CA -0.748 55.529 56.287 -0.016 0.000 0.802 13 K CB 2.193 34.654 32.500 -0.064 0.000 1.171 13 K HN 0.026 nan 8.250 nan 0.000 0.426 14 V N 3.916 123.782 119.914 -0.080 0.000 2.394 14 V HA 0.371 4.488 4.120 -0.004 0.000 0.282 14 V C -0.551 175.395 176.094 -0.248 0.000 1.031 14 V CA -0.736 61.502 62.300 -0.103 0.000 0.881 14 V CB 1.331 33.095 31.823 -0.098 0.000 0.982 14 V HN 0.550 nan 8.190 nan 0.000 0.451 15 V N 6.605 126.410 119.914 -0.182 0.000 2.638 15 V HA 0.710 4.827 4.120 -0.004 0.000 0.306 15 V C -0.895 175.053 176.094 -0.243 0.000 1.052 15 V CA -0.286 61.801 62.300 -0.354 0.000 0.885 15 V CB 2.296 33.845 31.823 -0.457 0.000 0.999 15 V HN 0.589 nan 8.190 nan 0.000 0.424 16 V N 7.413 127.148 119.914 -0.298 0.000 2.409 16 V HA 0.516 4.633 4.120 -0.004 0.000 0.291 16 V C -0.545 175.513 176.094 -0.060 0.000 1.020 16 V CA -0.443 61.855 62.300 -0.004 0.000 0.848 16 V CB 1.403 33.360 31.823 0.225 0.000 0.990 16 V HN 0.772 nan 8.190 nan 0.000 0.430 17 F N 6.015 126.082 119.950 0.194 0.000 2.420 17 F HA 0.633 5.157 4.527 -0.005 0.000 0.352 17 F C 0.522 176.425 175.800 0.171 0.000 1.108 17 F CA -0.260 57.843 58.000 0.173 0.000 1.162 17 F CB 0.920 40.025 39.000 0.176 0.000 1.118 17 F HN 0.455 nan 8.300 nan 0.000 0.510 18 I N -0.387 120.366 120.570 0.305 0.000 3.294 18 I HA 0.719 4.887 4.170 -0.004 0.000 0.311 18 I C -1.262 174.961 176.117 0.178 0.000 1.111 18 I CA -1.227 60.199 61.300 0.210 0.000 0.976 18 I CB 2.549 40.639 38.000 0.149 0.000 1.260 18 I HN 0.354 nan 8.210 nan 0.000 0.474 19 K N 1.195 121.666 120.400 0.119 0.000 2.435 19 K HA 0.615 4.933 4.320 -0.004 0.000 0.251 19 K C -2.712 173.921 176.600 0.054 0.000 0.954 19 K CA -1.672 54.666 56.287 0.085 0.000 0.820 19 K CB 2.411 34.952 32.500 0.068 0.000 1.292 19 K HN 0.397 nan 8.250 nan 0.000 0.436 20 P HA 0.057 nan 4.420 nan 0.000 0.272 20 P C -1.052 176.255 177.300 0.012 0.000 1.230 20 P CA -0.023 63.089 63.100 0.019 0.000 0.788 20 P CB 0.334 32.044 31.700 0.017 0.000 0.949 21 T N -1.319 113.237 114.554 0.003 0.000 3.357 21 T HA -0.176 4.171 4.350 -0.004 0.000 0.422 21 T C -0.071 174.625 174.700 -0.006 0.000 0.768 21 T CA 0.530 62.628 62.100 -0.004 0.000 2.153 21 T CB -2.087 66.778 68.868 -0.006 0.000 1.688 21 T HN 0.792 nan 8.240 nan 0.000 0.659 22 C N 3.027 122.328 119.300 0.001 0.000 2.919 22 C HA 0.528 4.986 4.460 -0.004 0.000 0.337 22 C C -1.473 173.535 174.990 0.030 0.000 1.039 22 C CA -1.603 57.418 59.018 0.004 0.000 1.373 22 C CB 0.884 28.643 27.740 0.032 0.000 1.843 22 C HN 0.389 nan 8.230 nan 0.000 0.493 23 P HA -0.083 nan 4.420 nan 0.000 0.216 23 P C 1.281 178.744 177.300 0.271 0.000 1.150 23 P CA 1.508 64.661 63.100 0.087 0.000 0.837 23 P CB -0.024 31.692 31.700 0.027 0.000 0.786 24 F N -1.218 118.731 119.950 -0.002 0.000 2.367 24 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 24 F C 2.308 178.109 175.800 0.002 0.000 1.094 24 F CA -0.427 57.575 58.000 0.003 0.000 1.409 24 F CB -1.583 37.425 39.000 0.013 0.000 1.064 24 F HN -0.006 nan 8.300 nan 0.000 0.528 25 C N 0.136 119.549 119.300 0.188 0.000 2.432 25 C HA -0.141 4.317 4.460 -0.004 0.000 0.277 25 C C 2.859 177.853 174.990 0.006 0.000 1.249 25 C CA 0.501 59.575 59.018 0.093 0.000 1.725 25 C CB -0.776 27.005 27.740 0.068 0.000 2.028 25 C HN 0.313 nan 8.230 nan 0.000 0.477 26 R N 1.479 121.981 120.500 0.004 0.000 2.083 26 R HA -0.111 4.227 4.340 -0.004 0.000 0.237 26 R C 2.066 178.340 176.300 -0.044 0.000 1.137 26 R CA 1.362 57.433 56.100 -0.047 0.000 0.951 26 R CB -0.684 29.607 30.300 -0.015 0.000 0.851 26 R HN 0.632 nan 8.270 nan 0.000 0.434 27 K N -0.340 120.064 120.400 0.006 0.000 2.057 27 K HA -0.075 4.243 4.320 -0.004 0.000 0.207 27 K C 2.160 178.731 176.600 -0.049 0.000 1.049 27 K CA 1.822 58.090 56.287 -0.031 0.000 0.931 27 K CB -0.204 32.258 32.500 -0.062 0.000 0.714 27 K HN 0.146 nan 8.250 nan 0.000 0.440 28 T N 1.602 116.143 114.554 -0.023 0.000 2.708 28 T HA -0.181 4.166 4.350 -0.004 0.000 0.266 28 T C 1.845 176.556 174.700 0.018 0.000 1.037 28 T CA 1.313 63.422 62.100 0.014 0.000 1.146 28 T CB -0.179 68.731 68.868 0.070 0.000 0.865 28 T HN 0.300 nan 8.240 nan 0.000 0.435 29 Q N 0.616 120.344 119.800 -0.120 0.000 2.096 29 Q HA -0.161 4.177 4.340 -0.004 0.000 0.204 29 Q C 2.396 178.320 176.000 -0.125 0.000 0.982 29 Q CA 1.386 56.987 55.803 -0.337 0.000 0.850 29 Q CB -0.194 28.167 28.738 -0.629 0.000 0.901 29 Q HN 0.639 nan 8.270 nan 0.000 0.422 30 E N 0.450 120.596 120.200 -0.090 0.000 2.077 30 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 30 E C 2.011 178.599 176.600 -0.019 0.000 0.989 30 E CA 0.659 57.029 56.400 -0.050 0.000 0.800 30 E CB -0.063 29.606 29.700 -0.052 0.000 0.746 30 E HN 0.228 nan 8.360 nan 0.000 0.452 31 L N 0.935 122.143 121.223 -0.025 0.000 2.005 31 L HA -0.152 4.186 4.340 -0.004 0.000 0.207 31 L C 2.143 179.052 176.870 0.065 0.000 1.072 31 L CA 1.648 56.466 54.840 -0.036 0.000 0.744 31 L CB -0.529 41.481 42.059 -0.082 0.000 0.895 31 L HN 0.235 nan 8.230 nan 0.000 0.433 32 L N -0.542 120.772 121.223 0.150 0.000 2.217 32 L HA -0.123 4.215 4.340 -0.004 0.000 0.211 32 L C 2.451 179.508 176.870 0.312 0.000 1.107 32 L CA 0.702 55.710 54.840 0.279 0.000 0.783 32 L CB -0.387 41.837 42.059 0.275 0.000 0.919 32 L HN 0.208 nan 8.230 nan 0.000 0.442 33 S N -0.525 115.312 115.700 0.229 0.000 2.474 33 S HA -0.127 4.341 4.470 -0.004 0.000 0.235 33 S C 1.878 176.576 174.600 0.163 0.000 0.997 33 S CA 0.768 59.086 58.200 0.196 0.000 0.949 33 S CB -0.073 63.196 63.200 0.114 0.000 0.766 33 S HN 0.445 nan 8.310 nan 0.000 0.517 34 Q N 0.593 120.473 119.800 0.133 0.000 2.245 34 Q HA 0.172 4.510 4.340 -0.004 0.000 0.201 34 Q C 0.633 176.692 176.000 0.099 0.000 0.955 34 Q CA 0.363 56.221 55.803 0.091 0.000 0.870 34 Q CB -0.386 28.383 28.738 0.051 0.000 0.945 34 Q HN 0.497 nan 8.270 nan 0.000 0.461 35 L N 3.827 125.137 121.223 0.146 0.000 2.439 35 L HA 0.114 4.451 4.340 -0.004 0.000 0.269 35 L C -1.588 175.284 176.870 0.004 0.000 1.179 35 L CA -1.437 53.418 54.840 0.025 0.000 0.828 35 L CB 0.155 42.169 42.059 -0.074 0.000 1.106 35 L HN -0.058 nan 8.230 nan 0.000 0.467 36 P HA 0.033 nan 4.420 nan 0.000 0.232 36 P C -0.357 176.888 177.300 -0.091 0.000 1.738 36 P CA -0.119 62.948 63.100 -0.055 0.000 0.948 36 P CB -0.455 31.208 31.700 -0.061 0.000 1.943 37 F N 1.062 121.011 119.950 -0.000 0.000 2.553 37 F HA 0.045 4.570 4.527 -0.003 0.000 0.356 37 F C 1.702 177.495 175.800 -0.012 0.000 1.142 37 F CA 0.389 58.383 58.000 -0.012 0.000 1.322 37 F CB 0.428 39.414 39.000 -0.023 0.000 1.126 37 F HN -0.076 nan 8.300 nan 0.000 0.599 38 K N 1.207 121.717 120.400 0.185 0.000 2.138 38 K HA 0.120 4.438 4.320 -0.004 0.000 0.251 38 K C -0.163 176.502 176.600 0.107 0.000 1.015 38 K CA -0.721 55.629 56.287 0.104 0.000 0.917 38 K CB 0.476 33.014 32.500 0.064 0.000 1.021 38 K HN 0.575 nan 8.250 nan 0.000 0.485 39 E N 0.146 120.380 120.200 0.056 0.000 2.376 39 E HA 0.006 4.353 4.350 -0.004 0.000 0.266 39 E C 0.512 177.114 176.600 0.004 0.000 1.009 39 E CA 0.773 57.190 56.400 0.027 0.000 0.902 39 E CB 0.182 29.893 29.700 0.018 0.000 0.972 39 E HN 0.724 nan 8.360 nan 0.000 0.439 40 G N 3.688 112.471 108.800 -0.029 0.000 2.176 40 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.253 40 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.253 40 G C 0.428 175.278 174.900 -0.083 0.000 0.979 40 G CA 0.288 45.353 45.100 -0.058 0.000 0.641 40 G HN 0.498 nan 8.290 nan 0.000 0.530 41 L N -0.378 120.807 121.223 -0.063 0.000 2.607 41 L HA 0.629 4.967 4.340 -0.004 0.000 0.228 41 L C 0.551 177.269 176.870 -0.253 0.000 1.123 41 L CA 0.284 55.090 54.840 -0.057 0.000 0.890 41 L CB 0.602 42.726 42.059 0.107 0.000 1.103 41 L HN 0.411 nan 8.230 nan 0.000 0.468 42 L N -0.410 120.536 121.223 -0.462 0.000 2.385 42 L HA 0.579 4.917 4.340 -0.004 0.000 0.273 42 L C -0.804 175.677 176.870 -0.647 0.000 0.990 42 L CA -0.117 54.247 54.840 -0.793 0.000 0.821 42 L CB 1.795 43.106 42.059 -1.247 0.000 1.279 42 L HN 0.070 nan 8.230 nan 0.000 0.412 43 E N 3.730 123.497 120.200 -0.722 0.000 2.308 43 E HA 0.448 4.795 4.350 -0.004 0.000 0.275 43 E C -1.908 174.216 176.600 -0.793 0.000 0.890 43 E CA -0.605 55.425 56.400 -0.616 0.000 0.754 43 E CB 1.378 30.847 29.700 -0.385 0.000 1.207 43 E HN 0.493 nan 8.360 nan 0.000 0.426 44 F N 2.655 122.498 119.950 -0.177 0.000 2.411 44 F HA 0.383 4.907 4.527 -0.004 0.000 0.352 44 F C -0.191 175.533 175.800 -0.127 0.000 1.123 44 F CA -0.751 57.159 58.000 -0.149 0.000 1.044 44 F CB 1.683 40.632 39.000 -0.084 0.000 1.135 44 F HN 0.108 nan 8.300 nan 0.000 0.461 45 V N 2.687 122.587 119.914 -0.024 0.000 2.357 45 V HA 0.213 4.331 4.120 -0.004 0.000 0.284 45 V C -0.548 175.663 176.094 0.195 0.000 1.018 45 V CA -0.792 61.523 62.300 0.024 0.000 0.841 45 V CB 1.470 33.170 31.823 -0.205 0.000 0.991 45 V HN 0.576 nan 8.190 nan 0.000 0.437 46 D N 4.277 124.801 120.400 0.206 0.000 2.336 46 D HA 0.194 4.832 4.640 -0.004 0.000 0.249 46 D C 1.133 177.575 176.300 0.236 0.000 1.213 46 D CA -0.384 53.732 54.000 0.194 0.000 0.870 46 D CB 1.237 42.112 40.800 0.126 0.000 1.076 46 D HN 0.597 nan 8.370 nan 0.000 0.483 47 I N 0.798 121.520 120.570 0.254 0.000 3.291 47 I HA -0.030 4.137 4.170 -0.004 0.000 0.279 47 I C 1.216 177.381 176.117 0.080 0.000 1.294 47 I CA 0.295 61.724 61.300 0.216 0.000 1.428 47 I CB -0.102 38.036 38.000 0.230 0.000 1.070 47 I HN 0.103 nan 8.210 nan 0.000 0.478 48 T N 1.305 115.901 114.554 0.070 0.000 3.055 48 T HA 0.195 4.542 4.350 -0.004 0.000 0.265 48 T C 1.794 176.497 174.700 0.005 0.000 1.111 48 T CA 1.007 63.124 62.100 0.028 0.000 1.118 48 T CB -0.026 68.864 68.868 0.035 0.000 0.909 48 T HN 0.578 nan 8.240 nan 0.000 0.501 49 A N 1.294 124.123 122.820 0.015 0.000 2.252 49 A HA 0.253 4.571 4.320 -0.004 0.000 0.207 49 A C 0.870 178.412 177.584 -0.069 0.000 1.194 49 A CA 0.183 52.218 52.037 -0.004 0.000 0.809 49 A CB -0.253 18.770 19.000 0.038 0.000 0.814 49 A HN 0.382 nan 8.150 nan 0.000 0.482 50 T N -1.249 113.231 114.554 -0.124 0.000 2.907 50 T HA 0.364 4.712 4.350 -0.004 0.000 0.292 50 T C 1.333 175.952 174.700 -0.134 0.000 1.043 50 T CA 0.024 61.999 62.100 -0.210 0.000 1.003 50 T CB 1.836 70.431 68.868 -0.454 0.000 1.084 50 T HN 0.292 nan 8.240 nan 0.000 0.483 51 S N 1.262 116.892 115.700 -0.117 0.000 2.356 51 S HA -0.144 4.324 4.470 -0.004 0.000 0.223 51 S C 1.123 175.680 174.600 -0.073 0.000 1.032 51 S CA 1.236 59.389 58.200 -0.078 0.000 1.005 51 S CB -0.566 62.594 63.200 -0.067 0.000 0.867 51 S HN 0.889 nan 8.310 nan 0.000 0.449 52 D N 1.769 122.112 120.400 -0.096 0.000 3.085 52 D HA 0.168 4.805 4.640 -0.004 0.000 0.243 52 D C 0.656 176.921 176.300 -0.059 0.000 1.232 52 D CA -0.047 53.911 54.000 -0.071 0.000 0.913 52 D CB -0.556 40.200 40.800 -0.074 0.000 1.108 52 D HN 0.204 nan 8.370 nan 0.000 0.468 53 T N 0.302 114.829 114.554 -0.046 0.000 2.665 53 T HA -0.265 4.082 4.350 -0.004 0.000 0.268 53 T C 1.627 176.329 174.700 0.004 0.000 1.035 53 T CA 1.836 63.927 62.100 -0.015 0.000 1.151 53 T CB -0.305 68.562 68.868 -0.003 0.000 0.862 53 T HN 0.345 nan 8.240 nan 0.000 0.438 54 N N 0.817 119.518 118.700 0.001 0.000 2.223 54 N HA -0.106 4.632 4.740 -0.004 0.000 0.185 54 N C 1.704 177.224 175.510 0.016 0.000 1.016 54 N CA 1.141 54.197 53.050 0.009 0.000 0.863 54 N CB -0.150 38.339 38.487 0.004 0.000 0.983 54 N HN 0.277 nan 8.380 nan 0.000 0.429 55 E N -0.066 120.139 120.200 0.008 0.000 2.152 55 E HA 0.032 4.380 4.350 -0.004 0.000 0.192 55 E C 1.899 178.530 176.600 0.052 0.000 0.983 55 E CA 0.565 56.976 56.400 0.018 0.000 0.818 55 E CB -0.118 29.578 29.700 -0.007 0.000 0.758 55 E HN 0.471 nan 8.360 nan 0.000 0.467 56 I N 0.596 121.194 120.570 0.046 0.000 2.202 56 I HA -0.316 3.851 4.170 -0.004 0.000 0.242 56 I C 2.271 178.421 176.117 0.054 0.000 1.091 56 I CA 1.185 62.533 61.300 0.080 0.000 1.368 56 I CB -0.219 37.826 38.000 0.075 0.000 1.058 56 I HN 0.141 nan 8.210 nan 0.000 0.410 57 Q N 0.445 120.265 119.800 0.034 0.000 2.124 57 Q HA -0.237 4.100 4.340 -0.004 0.000 0.202 57 Q C 1.795 177.813 176.000 0.031 0.000 0.977 57 Q CA 1.622 57.439 55.803 0.022 0.000 0.850 57 Q CB -0.160 28.594 28.738 0.026 0.000 0.901 57 Q HN 0.487 nan 8.270 nan 0.000 0.429 58 D N -0.131 120.300 120.400 0.052 0.000 2.104 58 D HA -0.191 4.447 4.640 -0.004 0.000 0.194 58 D C 1.594 177.958 176.300 0.107 0.000 0.994 58 D CA 1.129 55.168 54.000 0.065 0.000 0.830 58 D CB -0.383 40.457 40.800 0.067 0.000 0.959 58 D HN 0.241 nan 8.370 nan 0.000 0.452 59 Y N 1.173 121.461 120.300 -0.020 0.000 2.242 59 Y HA -0.057 4.491 4.550 -0.003 0.000 0.291 59 Y C 2.131 178.018 175.900 -0.022 0.000 1.137 59 Y CA 0.931 59.019 58.100 -0.021 0.000 1.181 59 Y CB -0.458 37.984 38.460 -0.031 0.000 0.989 59 Y HN -0.062 nan 8.280 nan 0.000 0.527 60 L N -0.167 120.980 121.223 -0.127 0.000 2.131 60 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 60 L C 2.586 179.402 176.870 -0.090 0.000 1.092 60 L CA 1.708 56.453 54.840 -0.158 0.000 0.759 60 L CB -0.644 41.360 42.059 -0.092 0.000 0.903 60 L HN 0.256 nan 8.230 nan 0.000 0.435 61 Q N 0.262 120.037 119.800 -0.043 0.000 2.050 61 Q HA -0.299 4.038 4.340 -0.004 0.000 0.202 61 Q C 2.302 178.282 176.000 -0.033 0.000 0.980 61 Q CA 2.019 57.808 55.803 -0.022 0.000 0.840 61 Q CB -0.100 28.639 28.738 0.002 0.000 0.898 61 Q HN 0.484 nan 8.270 nan 0.000 0.424 62 Q N -0.297 119.482 119.800 -0.034 0.000 2.084 62 Q HA -0.204 4.133 4.340 -0.004 0.000 0.202 62 Q C 1.982 177.935 176.000 -0.078 0.000 0.978 62 Q CA 1.358 57.144 55.803 -0.028 0.000 0.844 62 Q CB -0.023 28.735 28.738 0.033 0.000 0.898 62 Q HN 0.420 nan 8.270 nan 0.000 0.426 63 L N 0.145 121.259 121.223 -0.181 0.000 2.131 63 L HA -0.054 4.283 4.340 -0.004 0.000 0.206 63 L C 2.351 179.180 176.870 -0.068 0.000 1.087 63 L CA 2.156 56.892 54.840 -0.173 0.000 0.767 63 L CB -0.186 41.665 42.059 -0.347 0.000 0.917 63 L HN 0.512 nan 8.230 nan 0.000 0.441 64 T N -5.856 108.662 114.554 -0.060 0.000 2.971 64 T HA 0.358 4.705 4.350 -0.004 0.000 0.252 64 T C 1.371 176.041 174.700 -0.051 0.000 1.022 64 T CA 0.460 62.525 62.100 -0.059 0.000 0.980 64 T CB 0.608 69.429 68.868 -0.079 0.000 1.044 64 T HN 0.382 nan 8.240 nan 0.000 0.501 65 G N 0.960 109.737 108.800 -0.037 0.000 2.176 65 G HA2 0.223 4.180 3.960 -0.004 0.000 0.232 65 G HA3 0.223 4.180 3.960 -0.004 0.000 0.232 65 G C 0.168 175.057 174.900 -0.018 0.000 0.986 65 G CA -0.282 44.803 45.100 -0.024 0.000 0.643 65 G HN 1.465 nan 8.290 nan 0.000 0.522 66 A N -0.753 122.057 122.820 -0.018 0.000 2.594 66 A HA 0.848 5.165 4.320 -0.004 0.000 0.295 66 A C 0.505 178.090 177.584 0.000 0.000 1.071 66 A CA 0.310 52.345 52.037 -0.005 0.000 0.685 66 A CB 0.795 19.795 19.000 -0.000 0.000 1.285 66 A HN 1.160 nan 8.150 nan 0.000 0.405 67 R N 0.001 120.508 120.500 0.010 0.000 2.365 67 R HA 0.221 4.558 4.340 -0.004 0.000 0.223 67 R C -0.182 176.137 176.300 0.032 0.000 0.899 67 R CA 0.514 56.623 56.100 0.016 0.000 1.059 67 R CB -0.099 30.210 30.300 0.015 0.000 1.086 67 R HN 0.464 nan 8.270 nan 0.000 0.522 68 T N 2.284 116.861 114.554 0.038 0.000 2.928 68 T HA 0.201 4.548 4.350 -0.004 0.000 0.305 68 T C 0.266 175.018 174.700 0.086 0.000 1.035 68 T CA -0.125 62.007 62.100 0.054 0.000 1.145 68 T CB 1.240 70.138 68.868 0.049 0.000 0.963 68 T HN 0.221 nan 8.240 nan 0.000 0.545 69 V N 2.515 122.490 119.914 0.102 0.000 2.713 69 V HA 0.714 4.832 4.120 -0.004 0.000 0.307 69 V C -2.321 173.862 176.094 0.149 0.000 1.052 69 V CA -2.547 59.842 62.300 0.147 0.000 0.967 69 V CB 0.897 32.817 31.823 0.163 0.000 1.019 69 V HN 0.638 nan 8.190 nan 0.000 0.459 70 P HA 0.393 nan 4.420 nan 0.000 0.275 70 P C -1.089 176.324 177.300 0.189 0.000 1.227 70 P CA -0.338 62.878 63.100 0.194 0.000 0.781 70 P CB 0.958 32.766 31.700 0.179 0.000 0.906 71 R N 2.134 122.795 120.500 0.269 0.000 2.337 71 R HA 0.429 4.766 4.340 -0.004 0.000 0.319 71 R C -1.057 175.424 176.300 0.302 0.000 0.954 71 R CA -0.617 55.640 56.100 0.262 0.000 0.840 71 R CB 0.552 31.093 30.300 0.401 0.000 1.164 71 R HN 0.217 nan 8.270 nan 0.000 0.472 72 V N 5.757 125.726 119.914 0.091 0.000 2.370 72 V HA 0.474 4.592 4.120 -0.004 0.000 0.279 72 V C -0.602 175.459 176.094 -0.056 0.000 1.029 72 V CA -0.519 61.835 62.300 0.090 0.000 0.870 72 V CB 0.941 32.791 31.823 0.045 0.000 0.984 72 V HN 0.533 nan 8.190 nan 0.000 0.451 73 F N 4.704 124.677 119.950 0.039 0.000 2.458 73 F HA 0.611 5.136 4.527 -0.003 0.000 0.336 73 F C 0.219 176.018 175.800 -0.001 0.000 1.114 73 F CA -0.726 57.292 58.000 0.031 0.000 0.987 73 F CB 1.634 40.663 39.000 0.049 0.000 1.130 73 F HN 0.264 nan 8.300 nan 0.000 0.458 74 I N 3.772 124.427 120.570 0.141 0.000 2.359 74 I HA 0.486 4.654 4.170 -0.004 0.000 0.284 74 I C 0.682 176.866 176.117 0.112 0.000 1.018 74 I CA -0.254 61.109 61.300 0.104 0.000 1.173 74 I CB 0.640 38.682 38.000 0.071 0.000 1.326 74 I HN 0.844 nan 8.210 nan 0.000 0.462 75 G N 6.825 115.687 108.800 0.103 0.000 2.531 75 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.274 75 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.274 75 G C 0.634 175.617 174.900 0.139 0.000 1.159 75 G CA -0.170 44.983 45.100 0.087 0.000 0.969 75 G HN 0.542 nan 8.290 nan 0.000 0.554 76 K N 1.630 122.109 120.400 0.131 0.000 2.404 76 K HA 0.194 4.512 4.320 -0.004 0.000 0.194 76 K C 0.984 177.729 176.600 0.242 0.000 1.023 76 K CA 0.540 56.934 56.287 0.179 0.000 1.094 76 K CB 0.416 32.978 32.500 0.103 0.000 0.841 76 K HN 0.683 nan 8.250 nan 0.000 0.523 77 E N 1.297 121.597 120.200 0.168 0.000 2.130 77 E HA 0.054 4.401 4.350 -0.004 0.000 0.284 77 E C -1.033 175.530 176.600 -0.062 0.000 1.018 77 E CA -0.343 56.093 56.400 0.061 0.000 0.817 77 E CB 0.793 30.509 29.700 0.027 0.000 1.078 77 E HN 0.044 nan 8.360 nan 0.000 0.396 78 C N 7.024 126.145 119.300 -0.298 0.000 2.464 78 C HA 0.253 4.710 4.460 -0.004 0.000 0.370 78 C C 1.505 176.284 174.990 -0.352 0.000 1.267 78 C CA -0.605 57.954 59.018 -0.765 0.000 1.781 78 C CB -1.638 25.496 27.740 -1.009 0.000 2.431 78 C HN 0.883 nan 8.230 nan 0.000 0.556 79 I N 4.640 125.058 120.570 -0.253 0.000 3.419 79 I HA 0.485 4.653 4.170 -0.004 0.000 0.286 79 I C 1.112 177.160 176.117 -0.115 0.000 1.268 79 I CA 1.154 62.376 61.300 -0.129 0.000 1.414 79 I CB -0.703 37.260 38.000 -0.062 0.000 1.074 79 I HN 0.966 nan 8.210 nan 0.000 0.457 80 G N -0.195 108.516 108.800 -0.150 0.000 2.255 80 G HA2 0.286 4.244 3.960 -0.004 0.000 0.216 80 G HA3 0.286 4.244 3.960 -0.004 0.000 0.216 80 G C -0.147 174.728 174.900 -0.041 0.000 1.307 80 G CA -0.460 44.588 45.100 -0.086 0.000 1.162 80 G HN 0.628 nan 8.290 nan 0.000 0.494 81 G N -1.856 106.945 108.800 0.001 0.000 3.039 81 G HA2 0.493 4.450 3.960 -0.004 0.000 0.159 81 G HA3 0.493 4.450 3.960 -0.004 0.000 0.159 81 G C 1.392 176.302 174.900 0.018 0.000 1.284 81 G CA 1.185 46.310 45.100 0.041 0.000 0.996 81 G HN 1.672 nan 8.290 nan 0.000 0.592 82 C N -0.314 118.990 119.300 0.008 0.000 2.432 82 C HA -0.046 4.412 4.460 -0.004 0.000 0.277 82 C C 3.177 178.093 174.990 -0.122 0.000 1.249 82 C CA 2.405 61.366 59.018 -0.096 0.000 1.725 82 C CB -1.210 26.359 27.740 -0.286 0.000 2.028 82 C HN 0.659 nan 8.230 nan 0.000 0.477 83 T N 0.657 115.144 114.554 -0.113 0.000 2.665 83 T HA -0.179 4.169 4.350 -0.004 0.000 0.268 83 T C 1.345 176.020 174.700 -0.042 0.000 1.035 83 T CA 2.091 64.141 62.100 -0.084 0.000 1.151 83 T CB -0.488 68.358 68.868 -0.037 0.000 0.862 83 T HN 0.647 nan 8.240 nan 0.000 0.438 84 D N 0.831 121.216 120.400 -0.025 0.000 2.149 84 D HA 0.018 4.655 4.640 -0.004 0.000 0.201 84 D C 2.191 178.488 176.300 -0.006 0.000 0.972 84 D CA 0.527 54.518 54.000 -0.015 0.000 0.835 84 D CB -0.183 40.605 40.800 -0.019 0.000 0.966 84 D HN 0.257 nan 8.370 nan 0.000 0.476 85 L N 1.145 122.366 121.223 -0.005 0.000 2.046 85 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 85 L C 2.474 179.362 176.870 0.031 0.000 1.077 85 L CA 1.256 56.105 54.840 0.016 0.000 0.747 85 L CB -0.115 41.953 42.059 0.016 0.000 0.896 85 L HN -0.024 nan 8.230 nan 0.000 0.432 86 E N -0.388 119.814 120.200 0.003 0.000 2.072 86 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 86 E C 2.172 178.812 176.600 0.066 0.000 0.985 86 E CA 1.368 57.785 56.400 0.029 0.000 0.801 86 E CB 0.187 29.866 29.700 -0.035 0.000 0.750 86 E HN 0.440 nan 8.360 nan 0.000 0.452 87 S N 0.689 116.404 115.700 0.025 0.000 2.370 87 S HA -0.159 4.309 4.470 -0.004 0.000 0.226 87 S C 2.022 176.633 174.600 0.019 0.000 1.033 87 S CA 1.313 59.522 58.200 0.015 0.000 1.011 87 S CB -0.198 63.002 63.200 0.000 0.000 0.852 87 S HN 0.278 nan 8.310 nan 0.000 0.457 88 M N 0.309 119.928 119.600 0.031 0.000 2.159 88 M HA -0.143 4.334 4.480 -0.004 0.000 0.263 88 M C 2.196 178.522 176.300 0.044 0.000 1.063 88 M CA 1.701 57.019 55.300 0.029 0.000 1.110 88 M CB -0.528 32.094 32.600 0.036 0.000 1.374 88 M HN 0.398 nan 8.290 nan 0.000 0.411 89 H N 0.981 120.046 119.070 -0.008 0.000 2.293 89 H HA -0.101 4.453 4.556 -0.002 0.000 0.300 89 H C 1.830 177.151 175.328 -0.011 0.000 1.082 89 H CA 2.014 58.057 56.048 -0.007 0.000 1.308 89 H CB 0.028 29.786 29.762 -0.006 0.000 1.375 89 H HN 0.192 nan 8.280 nan 0.000 0.495 90 K N -0.018 120.289 120.400 -0.156 0.000 2.063 90 K HA -0.124 4.193 4.320 -0.004 0.000 0.208 90 K C 2.361 178.873 176.600 -0.148 0.000 1.048 90 K CA 1.674 57.850 56.287 -0.186 0.000 0.928 90 K CB -0.056 32.413 32.500 -0.052 0.000 0.713 90 K HN 0.315 nan 8.250 nan 0.000 0.442 91 R N -0.587 119.860 120.500 -0.088 0.000 2.276 91 R HA -0.008 4.330 4.340 -0.004 0.000 0.203 91 R C 1.042 177.299 176.300 -0.072 0.000 1.017 91 R CA 0.693 56.754 56.100 -0.064 0.000 1.010 91 R CB 0.213 30.491 30.300 -0.036 0.000 0.900 91 R HN 0.450 nan 8.270 nan 0.000 0.469 92 G N 0.885 109.628 108.800 -0.095 0.000 2.136 92 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.242 92 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.242 92 G C 0.651 175.527 174.900 -0.040 0.000 0.989 92 G CA 0.279 45.331 45.100 -0.079 0.000 0.682 92 G HN 0.283 nan 8.290 nan 0.000 0.522 93 E N -0.676 119.508 120.200 -0.026 0.000 2.318 93 E HA 0.135 4.482 4.350 -0.004 0.000 0.193 93 E C 2.508 179.108 176.600 0.000 0.000 0.998 93 E CA 0.700 57.092 56.400 -0.012 0.000 0.859 93 E CB 0.013 29.708 29.700 -0.009 0.000 0.812 93 E HN 0.551 nan 8.360 nan 0.000 0.492 94 L N 0.795 122.028 121.223 0.016 0.000 2.017 94 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 94 L C 2.093 178.968 176.870 0.007 0.000 1.073 94 L CA 1.366 56.225 54.840 0.032 0.000 0.745 94 L CB -0.593 41.512 42.059 0.077 0.000 0.894 94 L HN 0.118 nan 8.230 nan 0.000 0.432 95 L N -0.696 120.523 121.223 -0.006 0.000 2.083 95 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 95 L C 2.426 179.271 176.870 -0.041 0.000 1.083 95 L CA 1.979 56.796 54.840 -0.039 0.000 0.752 95 L CB -1.869 40.168 42.059 -0.037 0.000 0.899 95 L HN 0.369 nan 8.230 nan 0.000 0.433 96 T N -0.874 113.664 114.554 -0.027 0.000 2.708 96 T HA -0.239 4.108 4.350 -0.004 0.000 0.266 96 T C 2.048 176.736 174.700 -0.020 0.000 1.037 96 T CA 1.498 63.584 62.100 -0.024 0.000 1.146 96 T CB -0.142 68.715 68.868 -0.018 0.000 0.865 96 T HN 0.085 nan 8.240 nan 0.000 0.435 97 R N 0.685 121.179 120.500 -0.011 0.000 2.083 97 R HA -0.023 4.315 4.340 -0.004 0.000 0.237 97 R C 2.115 178.413 176.300 -0.004 0.000 1.137 97 R CA 1.250 57.349 56.100 -0.002 0.000 0.951 97 R CB -0.974 29.332 30.300 0.010 0.000 0.851 97 R HN 0.213 nan 8.270 nan 0.000 0.434 98 L N 0.597 121.807 121.223 -0.020 0.000 2.093 98 L HA -0.072 4.265 4.340 -0.004 0.000 0.208 98 L C 2.303 179.137 176.870 -0.061 0.000 1.085 98 L CA 1.665 56.479 54.840 -0.044 0.000 0.755 98 L CB -0.981 41.002 42.059 -0.128 0.000 0.904 98 L HN 0.287 nan 8.230 nan 0.000 0.435 99 Q N -0.500 119.262 119.800 -0.064 0.000 2.079 99 Q HA -0.205 4.133 4.340 -0.004 0.000 0.200 99 Q C 2.195 178.177 176.000 -0.030 0.000 0.974 99 Q CA 1.402 57.172 55.803 -0.054 0.000 0.840 99 Q CB -0.032 28.676 28.738 -0.049 0.000 0.898 99 Q HN 0.588 nan 8.270 nan 0.000 0.430 100 Q N -0.252 119.536 119.800 -0.020 0.000 2.096 100 Q HA -0.141 4.196 4.340 -0.004 0.000 0.204 100 Q C 1.963 177.961 176.000 -0.003 0.000 0.982 100 Q CA 1.958 57.756 55.803 -0.009 0.000 0.850 100 Q CB -0.148 28.588 28.738 -0.005 0.000 0.901 100 Q HN 0.386 nan 8.270 nan 0.000 0.422 101 V N -3.159 116.756 119.914 0.003 0.000 3.573 101 V HA 0.283 4.400 4.120 -0.004 0.000 0.270 101 V C 1.090 177.190 176.094 0.011 0.000 1.221 101 V CA 0.715 63.023 62.300 0.013 0.000 1.163 101 V CB -0.710 31.130 31.823 0.029 0.000 0.847 101 V HN 0.445 nan 8.190 nan 0.000 0.468 102 G N 0.008 108.807 108.800 -0.002 0.000 2.176 102 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.252 102 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.252 102 G C 0.800 175.702 174.900 0.003 0.000 1.024 102 G CA 0.387 45.484 45.100 -0.005 0.000 0.755 102 G HN 1.432 nan 8.290 nan 0.000 0.507 103 A N -1.345 121.476 122.820 0.002 0.000 2.123 103 A HA 0.621 4.939 4.320 -0.004 0.000 0.214 103 A C 1.300 178.865 177.584 -0.033 0.000 1.152 103 A CA 1.343 53.411 52.037 0.050 0.000 0.728 103 A CB 0.443 19.526 19.000 0.137 0.000 0.814 103 A HN 1.003 nan 8.150 nan 0.000 0.464 104 V N 0.800 120.640 119.914 -0.125 0.000 2.713 104 V HA 0.184 4.302 4.120 -0.004 0.000 0.307 104 V C 0.419 176.466 176.094 -0.079 0.000 1.052 104 V CA -0.904 61.288 62.300 -0.181 0.000 0.967 104 V CB 1.722 33.404 31.823 -0.235 0.000 1.019 104 V HN 0.437 nan 8.190 nan 0.000 0.459 105 K N 0.000 120.363 120.400 -0.062 0.000 2.780 105 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 105 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 105 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543