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 3nfg_1_E DATA FIRST_RESID 4 DATA SEQUENCE KRSIAIDSYQ EDPSVVVSNF FKGVRVPKDT EFQLYKKRKQ DQFVLHGENE DATA SEQUENCE RLEYDGETDE LTTKTNQYXV GLYDKQSGKI NLYRAPVVTS KIVSKF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.598 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 1.595 122.092 120.500 -0.004 0.000 2.248 5 R HA 0.414 4.754 4.340 0.000 0.000 0.337 5 R C -0.781 175.515 176.300 -0.005 0.000 1.085 5 R CA 0.057 56.155 56.100 -0.004 0.000 0.934 5 R CB 1.055 31.353 30.300 -0.004 0.000 1.034 5 R HN 0.282 nan 8.270 nan 0.000 0.465 6 S N 5.239 120.936 115.700 -0.005 0.000 2.669 6 S HA 0.314 4.784 4.470 0.000 0.000 0.315 6 S C -0.052 174.544 174.600 -0.005 0.000 1.106 6 S CA -0.816 57.381 58.200 -0.006 0.000 1.107 6 S CB 0.266 63.462 63.200 -0.006 0.000 0.990 6 S HN 0.360 nan 8.310 nan 0.000 0.471 7 I N 4.063 124.629 120.570 -0.006 0.000 2.452 7 I HA 0.317 4.487 4.170 0.000 0.000 0.287 7 I C 0.882 176.995 176.117 -0.006 0.000 1.079 7 I CA -0.442 60.855 61.300 -0.005 0.000 1.387 7 I CB 0.032 38.029 38.000 -0.005 0.000 1.404 7 I HN 0.614 nan 8.210 nan 0.000 0.522 8 A N 7.773 130.592 122.820 -0.003 0.000 2.331 8 A HA 0.606 4.926 4.320 0.000 0.000 0.283 8 A C 0.077 177.662 177.584 0.002 0.000 1.142 8 A CA -0.517 51.519 52.037 -0.002 0.000 0.812 8 A CB 0.237 19.237 19.000 0.001 0.000 1.074 8 A HN 0.674 nan 8.150 nan 0.000 0.497 9 I N 2.652 123.222 120.570 0.000 0.000 2.308 9 I HA 0.058 4.228 4.170 0.000 0.000 0.293 9 I C 0.679 176.808 176.117 0.021 0.000 1.078 9 I CA 0.086 61.391 61.300 0.009 0.000 1.292 9 I CB 0.916 38.914 38.000 -0.004 0.000 1.423 9 I HN 0.869 nan 8.210 nan 0.000 0.493 10 D N 3.616 124.031 120.400 0.026 0.000 2.123 10 D HA -0.070 4.570 4.640 0.000 0.000 0.200 10 D C 0.454 176.776 176.300 0.038 0.000 0.976 10 D CA 1.080 55.095 54.000 0.026 0.000 0.831 10 D CB 0.457 41.269 40.800 0.021 0.000 0.974 10 D HN 0.580 nan 8.370 nan 0.000 0.469 11 S N -2.029 113.705 115.700 0.057 0.000 2.547 11 S HA 0.438 4.908 4.470 0.000 0.000 0.270 11 S C -1.565 173.123 174.600 0.146 0.000 1.150 11 S CA -1.045 57.201 58.200 0.076 0.000 0.850 11 S CB 1.533 64.758 63.200 0.041 0.000 1.118 11 S HN 0.106 nan 8.310 nan 0.000 0.461 12 Y N 1.370 121.668 120.300 -0.004 0.000 2.346 12 Y HA 0.680 5.230 4.550 0.000 0.000 0.332 12 Y C -0.960 174.936 175.900 -0.005 0.000 0.985 12 Y CA -0.578 57.519 58.100 -0.005 0.000 1.112 12 Y CB 2.034 40.491 38.460 -0.005 0.000 1.170 12 Y HN 0.914 nan 8.280 nan 0.000 0.447 13 Q N 4.353 123.867 119.800 -0.476 0.000 2.348 13 Q HA 0.323 4.663 4.340 0.000 0.000 0.265 13 Q C -0.177 175.420 176.000 -0.671 0.000 0.998 13 Q CA -0.013 55.521 55.803 -0.448 0.000 0.831 13 Q CB 1.662 30.280 28.738 -0.201 0.000 1.251 13 Q HN 0.895 nan 8.270 nan 0.000 0.456 14 E N 2.332 122.170 120.200 -0.603 0.000 2.216 14 E HA 0.031 4.381 4.350 0.000 0.000 0.192 14 E C -0.434 176.047 176.600 -0.199 0.000 0.973 14 E CA 0.301 56.442 56.400 -0.432 0.000 0.851 14 E CB 0.563 30.097 29.700 -0.278 0.000 0.804 14 E HN 0.698 nan 8.360 nan 0.000 0.477 15 D N 1.506 121.811 120.400 -0.159 0.000 2.339 15 D HA 0.110 4.750 4.640 0.000 0.000 0.245 15 D C -2.251 173.998 176.300 -0.085 0.000 1.115 15 D CA -1.275 52.668 54.000 -0.095 0.000 0.917 15 D CB 0.624 41.379 40.800 -0.074 0.000 1.192 15 D HN -0.027 nan 8.370 nan 0.000 0.428 16 P HA -0.005 nan 4.420 nan 0.000 0.265 16 P C 0.105 177.371 177.300 -0.055 0.000 1.193 16 P CA 0.260 63.328 63.100 -0.055 0.000 0.765 16 P CB 0.725 32.398 31.700 -0.045 0.000 0.823 17 S N 1.364 117.032 115.700 -0.054 0.000 4.403 17 S HA 0.174 4.644 4.470 0.000 0.000 0.183 17 S C 0.464 175.037 174.600 -0.045 0.000 1.070 17 S CA 0.144 58.315 58.200 -0.048 0.000 1.145 17 S CB -0.487 62.682 63.200 -0.050 0.000 1.585 17 S HN 0.286 nan 8.310 nan 0.000 0.634 18 V N 0.733 120.619 119.914 -0.046 0.000 2.834 18 V HA 0.953 5.073 4.120 0.000 0.000 0.313 18 V C -0.570 175.489 176.094 -0.058 0.000 1.060 18 V CA -0.773 61.498 62.300 -0.049 0.000 0.989 18 V CB 1.534 33.332 31.823 -0.042 0.000 1.041 18 V HN 0.434 nan 8.190 nan 0.000 0.459 19 V N 2.477 122.345 119.914 -0.076 0.000 2.638 19 V HA 0.442 4.562 4.120 0.000 0.000 0.306 19 V C -0.345 175.686 176.094 -0.105 0.000 1.052 19 V CA -0.535 61.710 62.300 -0.091 0.000 0.885 19 V CB 1.983 33.739 31.823 -0.113 0.000 0.999 19 V HN 0.800 nan 8.190 nan 0.000 0.424 20 V N 3.558 123.415 119.914 -0.094 0.000 2.333 20 V HA 0.389 4.509 4.120 0.000 0.000 0.274 20 V C 0.433 176.445 176.094 -0.137 0.000 1.028 20 V CA 0.028 62.271 62.300 -0.095 0.000 0.851 20 V CB 1.455 33.239 31.823 -0.064 0.000 1.000 20 V HN 0.876 nan 8.190 nan 0.000 0.456 21 S N 4.370 119.963 115.700 -0.178 0.000 2.508 21 S HA 0.468 4.938 4.470 0.000 0.000 0.284 21 S C -0.263 174.153 174.600 -0.306 0.000 1.192 21 S CA -0.616 57.394 58.200 -0.316 0.000 1.070 21 S CB 0.772 63.712 63.200 -0.433 0.000 1.004 21 S HN 0.818 nan 8.310 nan 0.000 0.493 22 N N 3.876 122.339 118.700 -0.395 0.000 2.479 22 N HA 0.460 5.200 4.740 0.000 0.000 0.261 22 N C -0.877 174.432 175.510 -0.335 0.000 0.979 22 N CA -0.380 52.523 53.050 -0.245 0.000 0.930 22 N CB 0.231 38.640 38.487 -0.130 0.000 1.172 22 N HN 0.440 nan 8.380 nan 0.000 0.499 23 F N 1.875 121.790 119.950 -0.058 0.000 2.379 23 F HA 0.547 5.074 4.527 0.000 0.000 0.196 23 F C 0.380 176.224 175.800 0.075 0.000 1.142 23 F CA -0.221 57.763 58.000 -0.027 0.000 1.102 23 F CB -0.116 38.726 39.000 -0.263 0.000 1.438 23 F HN 0.337 nan 8.300 nan 0.000 0.569 24 F N -1.586 118.520 119.950 0.259 0.000 2.643 24 F HA 0.570 5.097 4.527 0.000 0.000 0.314 24 F C -1.021 174.838 175.800 0.099 0.000 1.096 24 F CA -1.956 56.123 58.000 0.130 0.000 0.953 24 F CB 0.743 39.805 39.000 0.103 0.000 1.345 24 F HN -0.144 nan 8.300 nan 0.000 0.468 25 K N 1.014 121.559 120.400 0.241 0.000 2.416 25 K HA 0.417 4.737 4.320 0.000 0.000 0.283 25 K C 0.714 177.414 176.600 0.167 0.000 1.037 25 K CA 0.758 57.122 56.287 0.129 0.000 0.995 25 K CB 0.392 32.960 32.500 0.114 0.000 0.938 25 K HN 1.156 nan 8.250 nan 0.000 0.475 26 G N 1.417 110.237 108.800 0.035 0.000 2.141 26 G HA2 -0.251 3.709 3.960 0.000 0.000 0.231 26 G HA3 -0.251 3.709 3.960 0.000 0.000 0.231 26 G C 0.130 175.004 174.900 -0.045 0.000 0.984 26 G CA -0.039 45.086 45.100 0.041 0.000 0.660 26 G HN 0.530 nan 8.290 nan 0.000 0.525 27 V N 1.225 120.913 119.914 -0.377 0.000 2.694 27 V HA 0.438 4.558 4.120 0.000 0.000 0.306 27 V C 0.708 176.621 176.094 -0.303 0.000 1.054 27 V CA 0.278 62.181 62.300 -0.662 0.000 1.161 27 V CB 0.502 31.641 31.823 -1.141 0.000 0.916 27 V HN 0.355 nan 8.190 nan 0.000 0.490 28 R N 5.052 125.426 120.500 -0.210 0.000 2.409 28 R HA 0.512 4.852 4.340 0.000 0.000 0.313 28 R C -1.460 174.753 176.300 -0.146 0.000 0.953 28 R CA -0.617 55.407 56.100 -0.128 0.000 0.849 28 R CB 2.006 32.278 30.300 -0.048 0.000 1.171 28 R HN 0.580 nan 8.270 nan 0.000 0.458 29 V N 5.032 124.864 119.914 -0.137 0.000 2.370 29 V HA 0.265 4.385 4.120 0.000 0.000 0.283 29 V C -1.895 174.187 176.094 -0.019 0.000 1.023 29 V CA -1.979 60.268 62.300 -0.088 0.000 0.857 29 V CB 1.389 33.184 31.823 -0.047 0.000 0.985 29 V HN 0.613 nan 8.190 nan 0.000 0.443 30 P HA 0.067 nan 4.420 nan 0.000 0.264 30 P C 0.886 178.197 177.300 0.017 0.000 1.183 30 P CA -0.240 62.858 63.100 -0.004 0.000 0.763 30 P CB 0.457 32.148 31.700 -0.014 0.000 0.807 31 K N 2.406 122.815 120.400 0.016 0.000 2.218 31 K HA -0.237 4.083 4.320 0.000 0.000 0.205 31 K C 0.953 177.572 176.600 0.033 0.000 1.046 31 K CA 1.928 58.232 56.287 0.028 0.000 0.933 31 K CB -0.394 32.116 32.500 0.018 0.000 0.728 31 K HN 0.405 nan 8.250 nan 0.000 0.454 32 D N 0.942 121.351 120.400 0.015 0.000 2.224 32 D HA -0.095 4.545 4.640 0.000 0.000 0.205 32 D C 0.034 176.331 176.300 -0.005 0.000 0.965 32 D CA 0.692 54.695 54.000 0.005 0.000 0.852 32 D CB -0.869 39.927 40.800 -0.007 0.000 0.947 32 D HN 0.072 nan 8.370 nan 0.000 0.494 33 T N 1.631 116.176 114.554 -0.015 0.000 2.822 33 T HA 0.032 4.382 4.350 0.000 0.000 0.288 33 T C 0.112 174.760 174.700 -0.087 0.000 0.991 33 T CA 0.263 62.301 62.100 -0.102 0.000 1.176 33 T CB 0.435 69.221 68.868 -0.136 0.000 0.951 33 T HN 0.166 nan 8.240 nan 0.000 0.526 34 E N 2.200 122.289 120.200 -0.184 0.000 2.166 34 E HA 0.472 4.822 4.350 0.000 0.000 0.275 34 E C -0.801 175.665 176.600 -0.224 0.000 0.941 34 E CA -0.480 55.871 56.400 -0.082 0.000 0.784 34 E CB 1.214 30.892 29.700 -0.037 0.000 1.115 34 E HN 0.475 nan 8.360 nan 0.000 0.399 35 F N 1.136 121.103 119.950 0.029 0.000 2.561 35 F HA 0.369 4.896 4.527 0.000 0.000 0.321 35 F C 0.093 175.894 175.800 0.002 0.000 1.065 35 F CA -0.918 57.105 58.000 0.039 0.000 0.934 35 F CB 1.870 40.899 39.000 0.049 0.000 1.215 35 F HN 0.257 nan 8.300 nan 0.000 0.471 36 Q N 1.552 121.465 119.800 0.188 0.000 2.394 36 Q HA 0.642 4.982 4.340 0.000 0.000 0.273 36 Q C -1.695 174.237 176.000 -0.114 0.000 1.089 36 Q CA -0.774 55.003 55.803 -0.044 0.000 0.812 36 Q CB 2.785 31.427 28.738 -0.160 0.000 1.353 36 Q HN 0.498 nan 8.270 nan 0.000 0.438 37 L N 2.175 123.224 121.223 -0.290 0.000 2.329 37 L HA 0.584 4.924 4.340 0.000 0.000 0.279 37 L C -1.819 174.807 176.870 -0.407 0.000 1.014 37 L CA -0.327 54.393 54.840 -0.199 0.000 0.814 37 L CB 0.817 42.818 42.059 -0.096 0.000 1.257 37 L HN 0.594 nan 8.230 nan 0.000 0.424 38 Y N 3.593 123.906 120.300 0.022 0.000 2.391 38 Y HA 0.521 5.071 4.550 0.000 0.000 0.341 38 Y C -0.271 175.634 175.900 0.008 0.000 0.965 38 Y CA -0.745 57.365 58.100 0.015 0.000 1.067 38 Y CB 1.779 40.250 38.460 0.018 0.000 1.199 38 Y HN 0.446 nan 8.280 nan 0.000 0.450 39 K N 3.193 123.673 120.400 0.134 0.000 2.221 39 K HA 0.353 4.673 4.320 0.000 0.000 0.258 39 K C -0.771 175.873 176.600 0.073 0.000 0.944 39 K CA -0.920 55.412 56.287 0.075 0.000 0.823 39 K CB 1.241 33.764 32.500 0.038 0.000 1.113 39 K HN 0.665 nan 8.250 nan 0.000 0.431 40 K N 3.324 123.755 120.400 0.051 0.000 2.350 40 K HA 0.063 4.383 4.320 0.000 0.000 0.279 40 K C -0.399 176.220 176.600 0.032 0.000 1.027 40 K CA -0.074 56.236 56.287 0.038 0.000 0.969 40 K CB 0.604 33.119 32.500 0.025 0.000 0.954 40 K HN 0.526 nan 8.250 nan 0.000 0.474 41 R N 3.607 124.126 120.500 0.030 0.000 2.421 41 R HA 0.015 4.355 4.340 0.000 0.000 0.305 41 R C -0.432 175.883 176.300 0.024 0.000 1.039 41 R CA 0.638 56.755 56.100 0.028 0.000 1.003 41 R CB 0.479 30.794 30.300 0.026 0.000 0.959 41 R HN 0.417 nan 8.270 nan 0.000 0.427 42 K N 2.048 122.463 120.400 0.026 0.000 2.318 42 K HA 0.189 4.509 4.320 0.000 0.000 0.249 42 K C -0.929 175.693 176.600 0.036 0.000 0.942 42 K CA -0.808 55.494 56.287 0.024 0.000 0.808 42 K CB 2.138 34.646 32.500 0.013 0.000 1.189 42 K HN 0.282 nan 8.250 nan 0.000 0.428 43 Q N 1.903 121.729 119.800 0.042 0.000 2.293 43 Q HA 0.181 4.521 4.340 0.000 0.000 0.261 43 Q C -1.006 175.025 176.000 0.053 0.000 0.960 43 Q CA -0.411 55.436 55.803 0.073 0.000 0.882 43 Q CB 1.142 29.931 28.738 0.085 0.000 1.275 43 Q HN 0.437 nan 8.270 nan 0.000 0.445 44 D N 2.612 123.049 120.400 0.062 0.000 2.354 44 D HA 0.137 4.777 4.640 0.000 0.000 0.247 44 D C -0.529 175.701 176.300 -0.115 0.000 1.138 44 D CA -0.058 53.875 54.000 -0.111 0.000 0.958 44 D CB 0.989 41.590 40.800 -0.331 0.000 1.144 44 D HN 0.550 nan 8.370 nan 0.000 0.458 45 Q N 0.479 120.110 119.800 -0.281 0.000 2.282 45 Q HA 0.465 4.805 4.340 0.000 0.000 0.260 45 Q C -1.060 174.741 176.000 -0.331 0.000 0.964 45 Q CA -0.524 55.195 55.803 -0.141 0.000 0.880 45 Q CB 1.561 30.258 28.738 -0.068 0.000 1.286 45 Q HN 0.296 nan 8.270 nan 0.000 0.445 46 F N 0.291 120.259 119.950 0.030 0.000 2.593 46 F HA 0.595 5.122 4.527 0.000 0.000 0.320 46 F C -0.278 175.539 175.800 0.028 0.000 1.060 46 F CA -1.094 56.922 58.000 0.028 0.000 0.940 46 F CB 1.590 40.605 39.000 0.025 0.000 1.268 46 F HN 0.156 nan 8.300 nan 0.000 0.475 47 V N 2.865 122.924 119.914 0.240 0.000 2.540 47 V HA 0.515 4.635 4.120 0.000 0.000 0.302 47 V C -1.282 174.909 176.094 0.162 0.000 1.035 47 V CA -0.713 61.681 62.300 0.157 0.000 0.873 47 V CB 2.119 34.005 31.823 0.104 0.000 0.992 47 V HN 0.559 nan 8.190 nan 0.000 0.428 48 L N 5.216 126.517 121.223 0.129 0.000 2.333 48 L HA 0.678 5.018 4.340 0.000 0.000 0.280 48 L C -0.869 176.089 176.870 0.146 0.000 1.004 48 L CA -0.007 54.897 54.840 0.105 0.000 0.820 48 L CB 1.480 43.565 42.059 0.044 0.000 1.247 48 L HN 0.809 nan 8.230 nan 0.000 0.416 49 H N 3.158 122.260 119.070 0.053 0.000 2.589 49 H HA 0.825 5.381 4.556 0.000 0.000 0.351 49 H C -0.633 174.732 175.328 0.062 0.000 1.074 49 H CA -0.127 55.959 56.048 0.065 0.000 1.203 49 H CB 1.861 31.657 29.762 0.056 0.000 1.558 49 H HN 0.795 nan 8.280 nan 0.000 0.522 50 G N 3.074 111.547 108.800 -0.545 0.000 2.563 50 G HA2 0.505 4.465 3.960 0.000 0.000 0.302 50 G HA3 0.505 4.465 3.960 0.000 0.000 0.302 50 G C -1.374 173.355 174.900 -0.284 0.000 1.301 50 G CA -0.705 44.207 45.100 -0.315 0.000 0.965 50 G HN 0.620 nan 8.290 nan 0.000 0.480 51 E N 0.071 120.227 120.200 -0.074 0.000 2.314 51 E HA 0.334 4.684 4.350 0.000 0.000 0.272 51 E C -0.793 175.861 176.600 0.091 0.000 0.884 51 E CA -0.815 55.609 56.400 0.039 0.000 0.753 51 E CB 2.283 32.020 29.700 0.061 0.000 1.213 51 E HN 0.376 nan 8.360 nan 0.000 0.432 52 N N 0.719 119.493 118.700 0.124 0.000 2.906 52 N HA 0.087 4.827 4.740 0.000 0.000 0.327 52 N C 0.602 176.138 175.510 0.043 0.000 1.344 52 N CA -0.245 52.863 53.050 0.096 0.000 0.823 52 N CB 0.972 39.545 38.487 0.144 0.000 1.351 52 N HN 0.583 nan 8.380 nan 0.000 0.604 53 E N 0.268 120.482 120.200 0.024 0.000 2.216 53 E HA -0.055 4.295 4.350 0.000 0.000 0.192 53 E C 0.531 177.127 176.600 -0.007 0.000 0.988 53 E CA 1.261 57.668 56.400 0.011 0.000 0.834 53 E CB 0.298 30.002 29.700 0.007 0.000 0.772 53 E HN 0.360 nan 8.360 nan 0.000 0.479 54 R N -0.178 120.302 120.500 -0.032 0.000 2.412 54 R HA 0.401 4.741 4.340 0.000 0.000 0.212 54 R C 0.663 176.876 176.300 -0.145 0.000 0.878 54 R CA 0.061 56.107 56.100 -0.091 0.000 1.022 54 R CB 0.763 30.998 30.300 -0.108 0.000 1.265 54 R HN 0.109 nan 8.270 nan 0.000 0.620 55 L N 0.917 122.065 121.223 -0.125 0.000 2.319 55 L HA 0.468 4.808 4.340 0.000 0.000 0.267 55 L C -0.366 176.368 176.870 -0.226 0.000 1.011 55 L CA -0.738 53.950 54.840 -0.254 0.000 0.818 55 L CB 2.031 43.825 42.059 -0.441 0.000 1.316 55 L HN -0.188 nan 8.230 nan 0.000 0.432 56 E N 0.589 120.600 120.200 -0.315 0.000 2.210 56 E HA 0.432 4.782 4.350 0.000 0.000 0.266 56 E C -1.833 174.554 176.600 -0.355 0.000 0.883 56 E CA -0.601 55.685 56.400 -0.190 0.000 0.761 56 E CB 2.113 31.805 29.700 -0.013 0.000 1.156 56 E HN 0.328 nan 8.360 nan 0.000 0.412 57 Y N 1.495 121.695 120.300 -0.167 0.000 2.335 57 Y HA 0.340 4.890 4.550 0.000 0.000 0.338 57 Y C -0.176 175.663 175.900 -0.103 0.000 0.977 57 Y CA -0.726 57.298 58.100 -0.127 0.000 1.114 57 Y CB 1.464 39.839 38.460 -0.142 0.000 1.182 57 Y HN 0.304 nan 8.280 nan 0.000 0.463 58 D N 2.334 122.802 120.400 0.113 0.000 2.863 58 D HA 0.529 5.169 4.640 0.000 0.000 0.245 58 D C -0.551 175.809 176.300 0.099 0.000 1.211 58 D CA -0.305 53.779 54.000 0.139 0.000 0.888 58 D CB 2.432 43.330 40.800 0.163 0.000 1.483 58 D HN 0.813 nan 8.370 nan 0.000 0.533 59 G N 1.100 109.958 108.800 0.096 0.000 2.690 59 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 59 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 59 G C -1.296 173.649 174.900 0.075 0.000 1.403 59 G CA -0.729 44.412 45.100 0.069 0.000 0.864 59 G HN 0.440 nan 8.290 nan 0.000 0.480 60 E N -1.165 119.074 120.200 0.064 0.000 2.429 60 E HA 0.636 4.986 4.350 0.000 0.000 0.276 60 E C -0.462 176.182 176.600 0.073 0.000 0.953 60 E CA -0.905 55.542 56.400 0.079 0.000 0.787 60 E CB 1.586 31.328 29.700 0.071 0.000 1.307 60 E HN 0.588 nan 8.360 nan 0.000 0.458 61 T N -1.196 113.422 114.554 0.106 0.000 2.868 61 T HA 0.201 4.551 4.350 0.000 0.000 0.292 61 T C -0.158 174.592 174.700 0.084 0.000 1.028 61 T CA -0.636 61.528 62.100 0.107 0.000 1.059 61 T CB 0.921 69.897 68.868 0.181 0.000 0.991 61 T HN 0.541 nan 8.240 nan 0.000 0.531 62 D N -0.212 120.237 120.400 0.082 0.000 2.280 62 D HA 0.142 4.782 4.640 0.000 0.000 0.243 62 D C 1.139 177.483 176.300 0.074 0.000 1.129 62 D CA -0.500 53.542 54.000 0.070 0.000 0.848 62 D CB 1.098 41.938 40.800 0.067 0.000 1.107 62 D HN 0.719 nan 8.370 nan 0.000 0.471 63 E N 2.731 122.965 120.200 0.056 0.000 2.086 63 E HA -0.240 4.110 4.350 0.000 0.000 0.200 63 E C 1.603 178.232 176.600 0.048 0.000 1.012 63 E CA 0.992 57.420 56.400 0.047 0.000 0.812 63 E CB 0.071 29.790 29.700 0.032 0.000 0.743 63 E HN 0.562 nan 8.360 nan 0.000 0.453 64 L N 0.709 121.959 121.223 0.045 0.000 2.056 64 L HA -0.120 4.220 4.340 0.000 0.000 0.207 64 L C 2.349 179.250 176.870 0.052 0.000 1.078 64 L CA 2.007 56.871 54.840 0.041 0.000 0.749 64 L CB -0.743 41.337 42.059 0.034 0.000 0.901 64 L HN 0.095 nan 8.230 nan 0.000 0.433 65 T N -1.438 113.160 114.554 0.074 0.000 2.746 65 T HA -0.194 4.156 4.350 0.000 0.000 0.267 65 T C 1.777 176.540 174.700 0.105 0.000 1.039 65 T CA 1.872 64.034 62.100 0.103 0.000 1.142 65 T CB -0.545 68.419 68.868 0.160 0.000 0.866 65 T HN 0.375 nan 8.240 nan 0.000 0.444 66 T N 1.516 116.136 114.554 0.110 0.000 2.737 66 T HA -0.110 4.240 4.350 0.000 0.000 0.269 66 T C 1.971 176.710 174.700 0.066 0.000 1.040 66 T CA 1.291 63.455 62.100 0.107 0.000 1.142 66 T CB -0.176 68.752 68.868 0.100 0.000 0.861 66 T HN 0.432 nan 8.240 nan 0.000 0.456 67 K N -0.166 120.262 120.400 0.047 0.000 2.186 67 K HA 0.049 4.369 4.320 0.000 0.000 0.202 67 K C 2.386 178.996 176.600 0.016 0.000 1.052 67 K CA 1.052 57.356 56.287 0.028 0.000 0.965 67 K CB 0.175 32.689 32.500 0.023 0.000 0.746 67 K HN 0.236 nan 8.250 nan 0.000 0.457 68 T N 0.140 114.702 114.554 0.014 0.000 2.983 68 T HA 0.074 4.424 4.350 0.000 0.000 0.250 68 T C 0.304 174.984 174.700 -0.034 0.000 1.037 68 T CA 0.571 62.668 62.100 -0.006 0.000 1.142 68 T CB 0.024 68.892 68.868 -0.001 0.000 0.876 68 T HN 0.126 nan 8.240 nan 0.000 0.455 69 N N 0.866 119.536 118.700 -0.049 0.000 2.321 69 N HA 0.477 5.217 4.740 0.000 0.000 0.290 69 N C -1.304 174.121 175.510 -0.142 0.000 1.212 69 N CA -0.926 52.037 53.050 -0.145 0.000 0.767 69 N CB 1.758 40.077 38.487 -0.279 0.000 1.494 69 N HN 0.283 nan 8.380 nan 0.000 0.479 70 Q N 0.346 120.027 119.800 -0.199 0.000 2.365 70 Q HA 0.537 4.877 4.340 0.000 0.000 0.269 70 Q C -1.438 174.422 176.000 -0.233 0.000 1.061 70 Q CA -0.723 55.019 55.803 -0.102 0.000 0.816 70 Q CB 1.783 30.514 28.738 -0.012 0.000 1.325 70 Q HN 0.539 nan 8.270 nan 0.000 0.446 74 G N 3.545 112.441 108.800 0.161 0.000 2.495 74 G HA2 0.765 4.725 3.960 0.000 0.000 0.318 74 G HA3 0.765 4.725 3.960 0.000 0.000 0.318 74 G C -1.392 173.613 174.900 0.176 0.000 1.257 74 G CA -0.696 44.511 45.100 0.179 0.000 0.962 74 G HN 0.615 nan 8.290 nan 0.000 0.483 75 L N 2.328 123.677 121.223 0.209 0.000 2.301 75 L HA 0.318 4.658 4.340 0.000 0.000 0.278 75 L C -0.947 176.032 176.870 0.183 0.000 1.022 75 L CA -0.942 54.001 54.840 0.172 0.000 0.854 75 L CB 1.170 43.329 42.059 0.166 0.000 1.226 75 L HN 0.592 nan 8.230 nan 0.000 0.429 76 Y N 2.525 122.852 120.300 0.044 0.000 2.323 76 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 76 Y C -0.388 175.526 175.900 0.023 0.000 1.092 76 Y CA -0.838 57.280 58.100 0.029 0.000 1.150 76 Y CB 1.514 39.988 38.460 0.024 0.000 1.200 76 Y HN 0.504 nan 8.280 nan 0.000 0.472 77 D N 4.607 124.636 120.400 -0.619 0.000 2.412 77 D HA 0.242 4.882 4.640 0.000 0.000 0.224 77 D C 0.439 176.195 176.300 -0.906 0.000 1.093 77 D CA -0.302 53.375 54.000 -0.539 0.000 0.850 77 D CB 1.046 41.682 40.800 -0.273 0.000 1.046 77 D HN 0.645 nan 8.370 nan 0.000 0.507 78 K N 1.655 121.684 120.400 -0.619 0.000 2.044 78 K HA -0.232 4.088 4.320 0.000 0.000 0.210 78 K C 1.746 178.224 176.600 -0.204 0.000 1.049 78 K CA 1.359 57.448 56.287 -0.331 0.000 0.927 78 K CB 0.103 32.558 32.500 -0.075 0.000 0.713 78 K HN 0.542 nan 8.250 nan 0.000 0.443 79 Q N 0.085 119.784 119.800 -0.168 0.000 1.993 79 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 79 Q C 2.394 178.338 176.000 -0.094 0.000 0.984 79 Q CA 2.181 57.924 55.803 -0.099 0.000 0.837 79 Q CB -0.064 28.628 28.738 -0.076 0.000 0.902 79 Q HN 0.429 nan 8.270 nan 0.000 0.423 80 S N -1.494 114.132 115.700 -0.124 0.000 2.425 80 S HA 0.075 4.545 4.470 0.000 0.000 0.225 80 S C 1.359 175.919 174.600 -0.065 0.000 1.024 80 S CA 0.737 58.887 58.200 -0.083 0.000 0.951 80 S CB 0.319 63.475 63.200 -0.073 0.000 0.796 80 S HN 0.569 nan 8.310 nan 0.000 0.498 81 G N 1.112 109.836 108.800 -0.127 0.000 2.171 81 G HA2 -0.211 3.749 3.960 0.000 0.000 0.238 81 G HA3 -0.211 3.749 3.960 0.000 0.000 0.238 81 G C -0.292 174.656 174.900 0.081 0.000 1.039 81 G CA 0.083 45.196 45.100 0.021 0.000 0.759 81 G HN 0.612 nan 8.290 nan 0.000 0.501 82 K N -0.595 119.787 120.400 -0.030 0.000 2.207 82 K HA 0.778 5.098 4.320 0.000 0.000 0.255 82 K C -0.325 176.326 176.600 0.084 0.000 0.941 82 K CA -0.891 55.413 56.287 0.028 0.000 0.825 82 K CB 2.444 34.935 32.500 -0.014 0.000 1.119 82 K HN 0.220 nan 8.250 nan 0.000 0.430 83 I N 1.648 122.295 120.570 0.129 0.000 2.569 83 I HA 0.252 4.422 4.170 0.000 0.000 0.296 83 I C -1.433 174.720 176.117 0.060 0.000 1.028 83 I CA -0.789 60.601 61.300 0.150 0.000 1.082 83 I CB 1.814 39.924 38.000 0.184 0.000 1.264 83 I HN 0.592 nan 8.210 nan 0.000 0.429 84 N N 7.141 125.878 118.700 0.063 0.000 2.479 84 N HA 0.509 5.249 4.740 0.000 0.000 0.261 84 N C -1.464 173.992 175.510 -0.089 0.000 0.979 84 N CA -0.486 52.545 53.050 -0.032 0.000 0.930 84 N CB 1.459 39.984 38.487 0.063 0.000 1.172 84 N HN 0.357 nan 8.380 nan 0.000 0.499 85 L N 2.564 123.640 121.223 -0.244 0.000 2.325 85 L HA 0.508 4.848 4.340 0.000 0.000 0.279 85 L C -0.966 175.635 176.870 -0.449 0.000 1.054 85 L CA -0.745 53.984 54.840 -0.184 0.000 0.804 85 L CB 0.592 42.601 42.059 -0.083 0.000 1.200 85 L HN 0.475 nan 8.230 nan 0.000 0.436 86 Y N 1.478 121.792 120.300 0.023 0.000 2.354 86 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 86 Y C -0.049 175.864 175.900 0.022 0.000 1.011 86 Y CA -0.730 57.380 58.100 0.017 0.000 1.099 86 Y CB 1.577 40.041 38.460 0.007 0.000 1.179 86 Y HN 0.478 nan 8.280 nan 0.000 0.442 87 R N 2.476 123.059 120.500 0.137 0.000 2.489 87 R HA 0.681 5.021 4.340 0.000 0.000 0.287 87 R C -0.914 175.441 176.300 0.092 0.000 1.053 87 R CA 0.055 56.220 56.100 0.108 0.000 1.036 87 R CB 0.313 30.667 30.300 0.090 0.000 0.966 87 R HN 0.817 nan 8.270 nan 0.000 0.432 88 A N 6.344 129.211 122.820 0.079 0.000 2.455 88 A HA 0.540 4.860 4.320 0.000 0.000 0.300 88 A C -2.602 174.965 177.584 -0.029 0.000 1.040 88 A CA -1.621 50.410 52.037 -0.009 0.000 0.697 88 A CB 1.663 20.655 19.000 -0.013 0.000 1.265 88 A HN 0.621 nan 8.150 nan 0.000 0.407 89 P HA 0.419 nan 4.420 nan 0.000 0.278 89 P C -0.729 176.463 177.300 -0.181 0.000 1.238 89 P CA -0.220 62.790 63.100 -0.150 0.000 0.794 89 P CB 1.233 32.687 31.700 -0.412 0.000 0.955 90 V N 3.459 123.251 119.914 -0.203 0.000 2.334 90 V HA 0.203 4.323 4.120 0.000 0.000 0.281 90 V C 0.229 176.226 176.094 -0.161 0.000 1.016 90 V CA -0.611 61.495 62.300 -0.323 0.000 0.832 90 V CB 1.687 33.055 31.823 -0.757 0.000 0.999 90 V HN 0.273 nan 8.190 nan 0.000 0.439 91 V N 4.134 123.978 119.914 -0.117 0.000 2.398 91 V HA 0.371 4.491 4.120 0.000 0.000 0.286 91 V C 0.471 176.541 176.094 -0.040 0.000 1.026 91 V CA -0.238 62.035 62.300 -0.045 0.000 0.868 91 V CB 2.219 34.024 31.823 -0.030 0.000 0.982 91 V HN 0.867 nan 8.190 nan 0.000 0.443 92 T N 4.564 119.111 114.554 -0.012 0.000 2.728 92 T HA 0.362 4.712 4.350 0.000 0.000 0.296 92 T C 0.078 174.788 174.700 0.016 0.000 0.940 92 T CA 0.028 62.125 62.100 -0.004 0.000 1.013 92 T CB 0.490 69.357 68.868 -0.000 0.000 0.912 92 T HN 0.717 nan 8.240 nan 0.000 0.484 93 S N 3.859 119.571 115.700 0.020 0.000 2.593 93 S HA 0.560 5.030 4.470 0.000 0.000 0.297 93 S C -0.284 174.342 174.600 0.043 0.000 1.112 93 S CA -1.026 57.200 58.200 0.043 0.000 1.043 93 S CB 1.468 64.705 63.200 0.063 0.000 1.054 93 S HN 0.532 nan 8.310 nan 0.000 0.516 94 K N 1.345 121.770 120.400 0.043 0.000 2.259 94 K HA 0.581 4.901 4.320 0.000 0.000 0.252 94 K C -1.092 175.492 176.600 -0.026 0.000 0.936 94 K CA -0.489 55.806 56.287 0.012 0.000 0.810 94 K CB 1.648 34.154 32.500 0.010 0.000 1.143 94 K HN 0.479 nan 8.250 nan 0.000 0.427 95 I N 2.349 122.869 120.570 -0.084 0.000 2.377 95 I HA 0.323 4.493 4.170 0.000 0.000 0.293 95 I C -0.584 175.416 176.117 -0.196 0.000 0.987 95 I CA -1.108 60.048 61.300 -0.240 0.000 1.185 95 I CB 1.657 39.484 38.000 -0.288 0.000 1.341 95 I HN 0.142 nan 8.210 nan 0.000 0.455 96 V N 4.077 123.848 119.914 -0.239 0.000 2.680 96 V HA 0.347 4.467 4.120 0.000 0.000 0.309 96 V C -0.022 175.955 176.094 -0.194 0.000 1.052 96 V CA -0.713 61.499 62.300 -0.145 0.000 0.908 96 V CB 1.981 33.769 31.823 -0.057 0.000 1.001 96 V HN 0.774 nan 8.190 nan 0.000 0.431 97 S N 3.135 118.731 115.700 -0.174 0.000 2.452 97 S HA 0.311 4.781 4.470 0.000 0.000 0.284 97 S C 0.946 175.424 174.600 -0.203 0.000 1.171 97 S CA -0.547 57.446 58.200 -0.344 0.000 1.064 97 S CB 0.560 63.376 63.200 -0.640 0.000 0.967 97 S HN 0.732 nan 8.310 nan 0.000 0.484 98 K N 3.712 124.013 120.400 -0.165 0.000 1.991 98 K HA 0.117 4.438 4.320 0.000 0.000 0.207 98 K C -0.252 176.498 176.600 0.249 0.000 1.045 98 K CA 0.890 57.204 56.287 0.044 0.000 0.937 98 K CB -0.271 32.239 32.500 0.016 0.000 0.720 98 K HN 0.717 nan 8.250 nan 0.000 0.438 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574