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 3i8f_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 F N 4.511 124.466 119.950 0.009 0.000 2.055 2 F HA 0.204 4.731 4.527 0.000 0.000 0.457 2 F C -0.836 174.973 175.800 0.015 0.000 0.850 2 F CA 1.486 59.493 58.000 0.012 0.000 1.015 2 F CB -0.304 38.702 39.000 0.011 0.000 0.791 2 F HN 0.615 nan 8.300 nan 0.000 0.504 3 A N 6.880 129.512 122.820 -0.314 0.000 2.488 3 A HA 0.637 4.957 4.320 0.000 0.000 0.295 3 A C -1.214 176.268 177.584 -0.171 0.000 1.045 3 A CA -0.873 50.915 52.037 -0.415 0.000 0.703 3 A CB 0.677 19.546 19.000 -0.218 0.000 1.271 3 A HN 0.556 nan 8.150 nan 0.000 0.400 4 I N 2.320 122.787 120.570 -0.171 0.000 2.421 4 I HA 0.275 4.445 4.170 0.000 0.000 0.291 4 I C 0.662 176.779 176.117 0.000 0.000 1.089 4 I CA 0.324 61.612 61.300 -0.020 0.000 1.354 4 I CB 1.002 38.997 38.000 -0.010 0.000 1.413 4 I HN 0.481 nan 8.210 nan 0.000 0.513 5 V N 7.225 127.177 119.914 0.064 0.000 3.134 5 V HA 0.560 4.680 4.120 0.000 0.000 0.313 5 V C -0.243 175.908 176.094 0.095 0.000 1.069 5 V CA -0.607 61.743 62.300 0.083 0.000 1.048 5 V CB 1.729 33.627 31.823 0.126 0.000 1.119 5 V HN 0.845 nan 8.190 nan 0.000 0.461 6 K N 2.430 122.882 120.400 0.086 0.000 2.668 6 K HA 0.598 4.918 4.320 0.000 0.000 0.246 6 K C -0.949 175.706 176.600 0.091 0.000 0.976 6 K CA -0.169 56.154 56.287 0.060 0.000 0.902 6 K CB 1.438 33.947 32.500 0.015 0.000 1.172 6 K HN 1.002 nan 8.250 nan 0.000 0.452 7 T N 1.162 115.805 114.554 0.148 0.000 2.731 7 T HA 0.549 4.899 4.350 0.000 0.000 0.300 7 T C 0.553 175.364 174.700 0.184 0.000 1.283 7 T CA 0.581 62.773 62.100 0.152 0.000 1.005 7 T CB 1.076 70.041 68.868 0.161 0.000 1.420 7 T HN 0.836 nan 8.240 nan 0.000 0.503 8 G N 0.354 109.245 108.800 0.151 0.000 2.480 8 G HA2 -0.060 3.900 3.960 0.000 0.000 0.246 8 G HA3 -0.060 3.900 3.960 0.000 0.000 0.246 8 G C 1.388 176.344 174.900 0.092 0.000 1.073 8 G CA 1.463 46.651 45.100 0.147 0.000 0.643 8 G HN 2.255 nan 8.290 nan 0.000 0.525 9 G N -1.886 106.951 108.800 0.062 0.000 2.318 9 G HA2 0.118 4.078 3.960 0.000 0.000 0.172 9 G HA3 0.118 4.078 3.960 0.000 0.000 0.172 9 G C 0.207 175.097 174.900 -0.016 0.000 1.002 9 G CA 0.839 45.953 45.100 0.024 0.000 0.697 9 G HN 1.083 nan 8.290 nan 0.000 0.483 10 K N -0.181 120.187 120.400 -0.053 0.000 2.158 10 K HA 0.887 5.207 4.320 0.000 0.000 0.243 10 K C 0.159 176.570 176.600 -0.315 0.000 1.079 10 K CA -0.586 55.591 56.287 -0.184 0.000 0.920 10 K CB 0.683 33.036 32.500 -0.244 0.000 1.400 10 K HN 0.226 nan 8.250 nan 0.000 0.561 11 Q N -0.771 118.703 119.800 -0.543 0.000 2.528 11 Q HA 0.594 4.934 4.340 0.000 0.000 0.289 11 Q C -1.385 174.095 176.000 -0.866 0.000 1.091 11 Q CA -0.948 54.555 55.803 -0.501 0.000 0.797 11 Q CB 2.089 30.706 28.738 -0.201 0.000 1.466 11 Q HN 0.419 nan 8.270 nan 0.000 0.436 12 Y N -0.931 119.388 120.300 0.032 0.000 2.670 12 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 12 Y C -0.913 175.021 175.900 0.057 0.000 1.185 12 Y CA -0.997 57.127 58.100 0.039 0.000 1.053 12 Y CB 1.693 40.172 38.460 0.030 0.000 1.298 12 Y HN 0.414 nan 8.280 nan 0.000 0.459 13 R N 2.052 122.708 120.500 0.261 0.000 2.402 13 R HA 0.608 4.948 4.340 0.000 0.000 0.290 13 R C -1.708 174.709 176.300 0.193 0.000 1.321 13 R CA -0.501 55.739 56.100 0.234 0.000 1.283 13 R CB 0.435 30.879 30.300 0.240 0.000 1.111 13 R HN 0.586 nan 8.270 nan 0.000 0.578 14 V N 0.134 120.140 119.914 0.152 0.000 2.567 14 V HA 0.571 4.691 4.120 0.000 0.000 0.289 14 V C -0.366 175.784 176.094 0.094 0.000 1.049 14 V CA -0.622 61.734 62.300 0.092 0.000 0.969 14 V CB 1.694 33.546 31.823 0.048 0.000 0.995 14 V HN 0.554 nan 8.190 nan 0.000 0.471 15 E N 5.071 125.311 120.200 0.068 0.000 2.210 15 E HA 0.504 4.854 4.350 0.000 0.000 0.266 15 E C -2.764 173.855 176.600 0.032 0.000 0.883 15 E CA -2.379 54.059 56.400 0.064 0.000 0.761 15 E CB 2.203 31.941 29.700 0.063 0.000 1.156 15 E HN 0.698 nan 8.360 nan 0.000 0.412 16 P HA 0.011 nan 4.420 nan 0.000 0.257 16 P C 0.311 177.616 177.300 0.008 0.000 1.189 16 P CA 0.841 63.948 63.100 0.012 0.000 0.780 16 P CB 0.298 32.006 31.700 0.012 0.000 0.772 17 G N 2.254 111.053 108.800 -0.001 0.000 2.151 17 G HA2 -0.149 3.811 3.960 0.000 0.000 0.140 17 G HA3 -0.149 3.811 3.960 0.000 0.000 0.140 17 G C -0.547 174.348 174.900 -0.009 0.000 1.020 17 G CA -0.415 44.682 45.100 -0.004 0.000 0.688 17 G HN 0.575 nan 8.290 nan 0.000 0.500 18 L N 1.424 122.640 121.223 -0.012 0.000 2.307 18 L HA 0.733 5.073 4.340 0.000 0.000 0.284 18 L C 0.292 177.138 176.870 -0.040 0.000 1.023 18 L CA -1.092 53.736 54.840 -0.021 0.000 0.810 18 L CB 0.865 42.917 42.059 -0.012 0.000 1.231 18 L HN 0.203 nan 8.230 nan 0.000 0.423 19 K N 5.086 125.456 120.400 -0.049 0.000 2.266 19 K HA 0.411 4.731 4.320 0.000 0.000 0.274 19 K C -1.066 175.475 176.600 -0.098 0.000 1.090 19 K CA -0.641 55.606 56.287 -0.066 0.000 0.925 19 K CB 1.351 33.817 32.500 -0.057 0.000 1.225 19 K HN 0.294 nan 8.250 nan 0.000 0.458 20 L N 2.960 124.106 121.223 -0.128 0.000 2.282 20 L HA 0.360 4.700 4.340 0.000 0.000 0.288 20 L C -0.464 176.270 176.870 -0.227 0.000 1.033 20 L CA -0.621 54.097 54.840 -0.203 0.000 0.807 20 L CB 1.247 43.142 42.059 -0.275 0.000 1.209 20 L HN 0.610 nan 8.230 nan 0.000 0.423 21 R N 3.563 123.900 120.500 -0.272 0.000 2.229 21 R HA 0.714 5.054 4.340 0.000 0.000 0.328 21 R C -1.231 174.908 176.300 -0.267 0.000 1.009 21 R CA -0.194 55.712 56.100 -0.325 0.000 0.864 21 R CB 1.169 31.160 30.300 -0.515 0.000 1.085 21 R HN 0.604 nan 8.270 nan 0.000 0.453 22 V N 2.506 122.368 119.914 -0.086 0.000 3.181 22 V HA 0.322 4.442 4.120 0.000 0.000 0.307 22 V C -0.890 175.361 176.094 0.261 0.000 1.310 22 V CA -0.876 61.464 62.300 0.066 0.000 1.067 22 V CB 2.210 33.974 31.823 -0.098 0.000 1.081 22 V HN 0.810 nan 8.190 nan 0.000 0.453 23 E N 1.676 122.024 120.200 0.246 0.000 2.485 23 E HA 0.012 4.362 4.350 0.000 0.000 0.266 23 E C -0.140 176.555 176.600 0.158 0.000 1.137 23 E CA 0.671 57.183 56.400 0.187 0.000 1.010 23 E CB 0.221 30.009 29.700 0.147 0.000 0.986 23 E HN 0.563 nan 8.360 nan 0.000 0.460 24 K N 2.854 123.306 120.400 0.087 0.000 2.338 24 K HA 0.138 4.458 4.320 0.000 0.000 0.290 24 K C -0.685 175.975 176.600 0.101 0.000 1.069 24 K CA -0.112 56.206 56.287 0.052 0.000 0.941 24 K CB 0.010 32.450 32.500 -0.100 0.000 1.023 24 K HN 0.400 nan 8.250 nan 0.000 0.477 25 L N 3.412 124.759 121.223 0.205 0.000 2.334 25 L HA 0.129 4.469 4.340 0.000 0.000 0.277 25 L C 0.637 177.622 176.870 0.191 0.000 1.075 25 L CA -0.540 54.396 54.840 0.161 0.000 0.804 25 L CB 1.184 43.322 42.059 0.132 0.000 1.174 25 L HN 0.657 nan 8.230 nan 0.000 0.438 26 D N 3.058 123.527 120.400 0.116 0.000 2.745 26 D HA 0.237 4.877 4.640 0.000 0.000 0.229 26 D C -0.308 176.050 176.300 0.096 0.000 1.088 26 D CA 0.155 54.218 54.000 0.106 0.000 1.054 26 D CB 0.197 41.033 40.800 0.060 0.000 1.132 26 D HN 0.539 nan 8.370 nan 0.000 0.464 27 A N 1.723 124.617 122.820 0.124 0.000 2.386 27 A HA 0.623 4.943 4.320 0.000 0.000 0.308 27 A C -0.161 177.426 177.584 0.005 0.000 1.128 27 A CA -0.739 51.317 52.037 0.032 0.000 0.789 27 A CB 1.354 20.339 19.000 -0.025 0.000 1.325 27 A HN 0.187 nan 8.150 nan 0.000 0.437 28 E N 0.429 120.615 120.200 -0.023 0.000 2.283 28 E HA 0.440 4.790 4.350 0.000 0.000 0.271 28 E C -2.285 174.267 176.600 -0.080 0.000 1.031 28 E CA -1.842 54.543 56.400 -0.024 0.000 0.868 28 E CB 0.550 30.246 29.700 -0.007 0.000 1.094 28 E HN 0.282 nan 8.360 nan 0.000 0.401 29 P HA 0.056 nan 4.420 nan 0.000 0.299 29 P C 0.128 177.394 177.300 -0.057 0.000 1.515 29 P CA 0.538 63.590 63.100 -0.082 0.000 0.770 29 P CB 0.058 31.738 31.700 -0.034 0.000 1.614 30 G N -1.681 107.087 108.800 -0.053 0.000 2.371 30 G HA2 0.270 4.230 3.960 0.000 0.000 0.177 30 G HA3 0.270 4.230 3.960 0.000 0.000 0.177 30 G C 0.243 175.122 174.900 -0.036 0.000 1.427 30 G CA 0.245 45.322 45.100 -0.037 0.000 0.739 30 G HN 0.369 nan 8.290 nan 0.000 1.033 31 A N 1.075 123.872 122.820 -0.039 0.000 2.477 31 A HA 0.517 4.837 4.320 0.000 0.000 0.246 31 A C 0.578 178.141 177.584 -0.035 0.000 1.078 31 A CA 0.489 52.507 52.037 -0.031 0.000 0.770 31 A CB 0.068 19.052 19.000 -0.026 0.000 1.011 31 A HN 0.163 nan 8.150 nan 0.000 0.494 32 T N 3.376 117.915 114.554 -0.025 0.000 3.766 32 T HA 0.278 4.628 4.350 0.000 0.000 0.327 32 T C 0.209 174.897 174.700 -0.019 0.000 1.595 32 T CA -0.248 61.838 62.100 -0.024 0.000 1.204 32 T CB -0.888 67.969 68.868 -0.018 0.000 1.245 32 T HN 0.397 nan 8.240 nan 0.000 0.875 33 V N 2.964 122.865 119.914 -0.022 0.000 2.557 33 V HA 0.041 4.161 4.120 0.000 0.000 0.301 33 V C 0.785 176.874 176.094 -0.008 0.000 1.026 33 V CA -0.032 62.261 62.300 -0.012 0.000 1.137 33 V CB 0.270 32.086 31.823 -0.011 0.000 0.917 33 V HN 0.705 nan 8.190 nan 0.000 0.484 34 E N 6.135 126.334 120.200 -0.003 0.000 2.133 34 E HA 0.435 4.785 4.350 0.000 0.000 0.274 34 E C -1.070 175.533 176.600 0.006 0.000 0.930 34 E CA -0.835 55.565 56.400 -0.000 0.000 0.770 34 E CB 1.138 30.837 29.700 -0.002 0.000 1.104 34 E HN 0.629 nan 8.360 nan 0.000 0.403 35 L N 3.408 124.637 121.223 0.011 0.000 2.295 35 L HA 0.546 4.886 4.340 0.000 0.000 0.285 35 L C -2.376 174.505 176.870 0.019 0.000 1.035 35 L CA -2.640 52.212 54.840 0.021 0.000 0.806 35 L CB 0.601 42.681 42.059 0.035 0.000 1.214 35 L HN 0.444 nan 8.230 nan 0.000 0.426 36 P HA 0.080 nan 4.420 nan 0.000 0.257 36 P C 0.025 177.334 177.300 0.015 0.000 1.227 36 P CA 0.326 63.433 63.100 0.012 0.000 0.981 36 P CB 0.821 32.529 31.700 0.012 0.000 1.044 37 V N 1.375 121.295 119.914 0.010 0.000 6.316 37 V HA 0.516 4.636 4.120 0.000 0.000 0.299 37 V C -0.115 175.976 176.094 -0.006 0.000 1.651 37 V CA -1.224 61.082 62.300 0.011 0.000 0.664 37 V CB -0.057 31.782 31.823 0.028 0.000 1.471 37 V HN 0.251 nan 8.190 nan 0.000 0.398 38 L N -0.116 121.098 121.223 -0.015 0.000 0.809 38 L HA -0.155 4.185 4.340 0.000 0.000 0.364 38 L C -0.311 176.534 176.870 -0.042 0.000 1.004 38 L CA 0.435 55.250 54.840 -0.042 0.000 1.222 38 L CB -0.595 41.436 42.059 -0.047 0.000 0.271 38 L HN 0.785 nan 8.230 nan 0.000 0.176 39 L N 3.982 125.169 121.223 -0.059 0.000 3.689 39 L HA 0.511 4.851 4.340 0.000 0.000 0.344 39 L C -0.073 176.758 176.870 -0.065 0.000 1.221 39 L CA 0.451 55.263 54.840 -0.046 0.000 1.171 39 L CB 0.580 42.621 42.059 -0.029 0.000 1.540 39 L HN 0.415 nan 8.230 nan 0.000 0.631 40 L N -1.663 119.489 121.223 -0.118 0.000 2.720 40 L HA 0.833 5.173 4.340 0.000 0.000 0.261 40 L C -0.607 176.092 176.870 -0.284 0.000 1.046 40 L CA -0.774 53.962 54.840 -0.173 0.000 0.886 40 L CB 2.207 44.156 42.059 -0.184 0.000 1.493 40 L HN -0.081 nan 8.230 nan 0.000 0.407 41 G N -1.278 107.339 108.800 -0.306 0.000 2.642 41 G HA2 0.500 4.460 3.960 0.000 0.000 0.293 41 G HA3 0.500 4.460 3.960 0.000 0.000 0.293 41 G C 0.419 175.112 174.900 -0.344 0.000 1.341 41 G CA 0.088 45.002 45.100 -0.312 0.000 0.916 41 G HN 0.776 nan 8.290 nan 0.000 0.474 42 G N -0.060 108.617 108.800 -0.206 0.000 2.459 42 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 42 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 42 G C 0.706 175.715 174.900 0.182 0.000 1.183 42 G CA 0.694 45.876 45.100 0.137 0.000 0.776 42 G HN 0.499 nan 8.290 nan 0.000 0.552 43 E N 2.188 122.431 120.200 0.072 0.000 2.452 43 E HA 0.101 4.451 4.350 0.000 0.000 0.293 43 E C 1.003 177.633 176.600 0.051 0.000 1.535 43 E CA -0.164 56.274 56.400 0.064 0.000 1.816 43 E CB -0.352 29.369 29.700 0.036 0.000 1.494 43 E HN 0.624 nan 8.360 nan 0.000 0.464 44 K N 0.292 120.740 120.400 0.080 0.000 2.458 44 K HA -0.396 3.924 4.320 0.000 0.000 0.146 44 K C 0.830 177.443 176.600 0.023 0.000 1.423 44 K CA 2.200 58.526 56.287 0.065 0.000 0.757 44 K CB -2.344 30.201 32.500 0.074 0.000 0.547 44 K HN 0.425 nan 8.250 nan 0.000 1.002 45 T N -5.029 109.539 114.554 0.023 0.000 8.355 45 T HA -0.259 4.091 4.350 0.000 0.000 0.394 45 T C 0.992 175.691 174.700 -0.002 0.000 1.506 45 T CA 1.819 63.926 62.100 0.011 0.000 2.484 45 T CB -2.015 66.859 68.868 0.011 0.000 2.953 45 T HN 1.171 nan 8.240 nan 0.000 1.294 46 V N 1.073 120.979 119.914 -0.014 0.000 3.252 46 V HA 0.445 4.565 4.120 0.000 0.000 0.350 46 V C 1.137 177.211 176.094 -0.033 0.000 1.329 46 V CA 0.026 62.310 62.300 -0.027 0.000 1.258 46 V CB 0.071 31.869 31.823 -0.042 0.000 1.208 46 V HN 0.673 nan 8.190 nan 0.000 0.462 47 V N 3.076 122.978 119.914 -0.020 0.000 2.529 47 V HA 0.236 4.356 4.120 0.000 0.000 0.249 47 V C 1.257 177.341 176.094 -0.018 0.000 1.021 47 V CA 0.691 62.980 62.300 -0.017 0.000 1.203 47 V CB -0.619 31.203 31.823 -0.002 0.000 1.136 47 V HN 0.603 nan 8.190 nan 0.000 0.474 48 G N 5.548 114.332 108.800 -0.027 0.000 2.248 48 G HA2 0.184 4.144 3.960 0.000 0.000 0.260 48 G HA3 0.184 4.144 3.960 0.000 0.000 0.260 48 G C 0.722 175.614 174.900 -0.015 0.000 1.214 48 G CA 0.419 45.506 45.100 -0.022 0.000 0.979 48 G HN 0.790 nan 8.290 nan 0.000 0.454 49 T N 5.010 119.558 114.554 -0.010 0.000 2.393 49 T HA -0.127 4.223 4.350 0.000 0.000 0.231 49 T C -0.061 174.635 174.700 -0.008 0.000 1.377 49 T CA 1.718 63.814 62.100 -0.007 0.000 1.375 49 T CB -0.850 68.015 68.868 -0.005 0.000 0.887 49 T HN 0.430 nan 8.240 nan 0.000 0.386 50 P HA 0.180 nan 4.420 nan 0.000 0.211 50 P C -0.269 177.025 177.300 -0.009 0.000 1.188 50 P CA 0.472 63.568 63.100 -0.006 0.000 0.904 50 P CB 0.093 31.790 31.700 -0.004 0.000 0.765 51 V N 0.150 120.059 119.914 -0.009 0.000 2.540 51 V HA 0.183 4.303 4.120 0.000 0.000 0.302 51 V C -0.201 175.886 176.094 -0.013 0.000 1.035 51 V CA -0.989 61.304 62.300 -0.010 0.000 0.873 51 V CB 2.090 33.909 31.823 -0.007 0.000 0.992 51 V HN -0.240 nan 8.190 nan 0.000 0.428 52 V N 4.140 124.043 119.914 -0.018 0.000 2.359 52 V HA 0.074 4.194 4.120 0.000 0.000 0.248 52 V C 0.811 176.896 176.094 -0.016 0.000 1.091 52 V CA -0.236 62.051 62.300 -0.020 0.000 1.103 52 V CB -1.143 30.662 31.823 -0.030 0.000 1.176 52 V HN 0.933 nan 8.190 nan 0.000 0.488 53 E N 3.538 123.731 120.200 -0.012 0.000 2.534 53 E HA 0.174 4.524 4.350 0.000 0.000 0.264 53 E C 1.496 178.090 176.600 -0.010 0.000 0.981 53 E CA 0.770 57.165 56.400 -0.009 0.000 0.948 53 E CB 0.222 29.918 29.700 -0.007 0.000 0.934 53 E HN 0.877 nan 8.360 nan 0.000 0.459 54 G N 2.293 111.088 108.800 -0.008 0.000 2.674 54 G HA2 -0.429 3.531 3.960 0.000 0.000 0.236 54 G HA3 -0.429 3.531 3.960 0.000 0.000 0.236 54 G C 0.546 175.439 174.900 -0.011 0.000 1.178 54 G CA 0.138 45.233 45.100 -0.008 0.000 0.721 54 G HN 0.966 nan 8.290 nan 0.000 0.515 55 A N 0.412 123.223 122.820 -0.014 0.000 2.546 55 A HA 0.595 4.915 4.320 0.000 0.000 0.243 55 A C 0.763 178.336 177.584 -0.018 0.000 1.063 55 A CA 1.675 53.700 52.037 -0.020 0.000 0.757 55 A CB -0.020 18.963 19.000 -0.028 0.000 0.991 55 A HN 2.262 nan 8.150 nan 0.000 0.503 56 S N 0.552 116.242 115.700 -0.017 0.000 2.552 56 S HA 0.617 5.087 4.470 0.000 0.000 0.272 56 S C -0.708 173.884 174.600 -0.013 0.000 1.150 56 S CA -0.178 58.015 58.200 -0.013 0.000 0.849 56 S CB 0.934 64.129 63.200 -0.007 0.000 1.113 56 S HN 1.982 nan 8.310 nan 0.000 0.458 57 V N -0.443 119.465 119.914 -0.009 0.000 2.483 57 V HA 0.910 5.030 4.120 0.000 0.000 0.295 57 V C -0.571 175.520 176.094 -0.006 0.000 1.035 57 V CA -0.793 61.502 62.300 -0.008 0.000 0.896 57 V CB 1.322 33.142 31.823 -0.006 0.000 0.986 57 V HN 0.834 nan 8.190 nan 0.000 0.447 58 V N 4.516 124.425 119.914 -0.008 0.000 2.311 58 V HA 0.807 4.927 4.120 0.000 0.000 0.275 58 V C 0.635 176.722 176.094 -0.013 0.000 1.022 58 V CA 0.230 62.524 62.300 -0.009 0.000 0.830 58 V CB 0.692 32.510 31.823 -0.009 0.000 1.012 58 V HN 1.327 nan 8.190 nan 0.000 0.452 59 A N 4.311 127.121 122.820 -0.016 0.000 2.337 59 A HA 0.811 5.131 4.320 0.000 0.000 0.331 59 A C -0.259 177.306 177.584 -0.030 0.000 1.137 59 A CA -0.735 51.287 52.037 -0.025 0.000 0.807 59 A CB 1.016 19.998 19.000 -0.031 0.000 1.250 59 A HN 0.756 nan 8.150 nan 0.000 0.468 60 E N 0.494 120.672 120.200 -0.037 0.000 2.216 60 E HA 0.263 4.613 4.350 0.000 0.000 0.279 60 E C 0.962 177.524 176.600 -0.063 0.000 0.997 60 E CA -0.493 55.881 56.400 -0.044 0.000 0.817 60 E CB 1.995 31.672 29.700 -0.038 0.000 1.096 60 E HN 0.479 nan 8.360 nan 0.000 0.393 61 V N 5.205 125.071 119.914 -0.081 0.000 2.231 61 V HA -0.320 3.800 4.120 0.000 0.000 0.250 61 V C 1.543 177.557 176.094 -0.133 0.000 1.058 61 V CA 2.660 64.877 62.300 -0.137 0.000 1.022 61 V CB -0.441 31.279 31.823 -0.171 0.000 0.640 61 V HN 0.885 nan 8.190 nan 0.000 0.445 62 L N -0.634 120.531 121.223 -0.096 0.000 4.155 62 L HA -0.184 4.156 4.340 0.000 0.000 0.053 62 L C 0.723 177.556 176.870 -0.061 0.000 4.015 62 L CA 2.682 57.482 54.840 -0.066 0.000 0.957 62 L CB -1.997 40.030 42.059 -0.053 0.000 3.356 62 L HN 0.725 nan 8.230 nan 0.000 0.924 63 G N -1.112 107.663 108.800 -0.042 0.000 2.432 63 G HA2 0.604 4.564 3.960 0.000 0.000 0.331 63 G HA3 0.604 4.564 3.960 0.000 0.000 0.331 63 G C -1.163 173.804 174.900 0.112 0.000 1.170 63 G CA 0.031 45.143 45.100 0.019 0.000 0.943 63 G HN 0.775 nan 8.290 nan 0.000 0.483 64 H N 0.045 119.138 119.070 0.038 0.000 2.808 64 H HA 0.445 5.001 4.556 0.000 0.000 0.268 64 H C -0.014 175.352 175.328 0.062 0.000 1.306 64 H CA -0.560 55.521 56.048 0.055 0.000 1.565 64 H CB 1.153 30.938 29.762 0.038 0.000 1.632 64 H HN 0.801 nan 8.280 nan 0.000 0.525 65 G N 1.627 110.532 108.800 0.176 0.000 2.658 65 G HA2 0.399 4.359 3.960 0.000 0.000 0.292 65 G HA3 0.399 4.359 3.960 0.000 0.000 0.292 65 G C -0.982 173.979 174.900 0.101 0.000 1.320 65 G CA -1.148 44.020 45.100 0.114 0.000 0.933 65 G HN 0.474 nan 8.290 nan 0.000 0.476 66 R N 0.640 121.169 120.500 0.047 0.000 2.229 66 R HA 0.560 4.900 4.340 0.000 0.000 0.328 66 R C 0.740 177.062 176.300 0.037 0.000 1.009 66 R CA -0.378 55.717 56.100 -0.009 0.000 0.864 66 R CB 1.120 31.401 30.300 -0.032 0.000 1.085 66 R HN 0.638 nan 8.270 nan 0.000 0.453 67 G N 2.453 111.244 108.800 -0.015 0.000 2.846 67 G HA2 -0.109 3.851 3.960 0.000 0.000 0.257 67 G HA3 -0.109 3.851 3.960 0.000 0.000 0.257 67 G C -0.459 174.486 174.900 0.075 0.000 1.253 67 G CA -0.538 44.625 45.100 0.105 0.000 0.918 67 G HN 0.530 nan 8.290 nan 0.000 0.597 68 K N 0.240 120.695 120.400 0.093 0.000 2.258 68 K HA 0.132 4.452 4.320 0.000 0.000 0.284 68 K C 0.493 177.124 176.600 0.051 0.000 1.051 68 K CA -0.405 55.920 56.287 0.063 0.000 0.923 68 K CB 1.029 33.565 32.500 0.060 0.000 1.046 68 K HN 0.535 nan 8.250 nan 0.000 0.474 69 K N 3.822 124.249 120.400 0.045 0.000 2.511 69 K HA -0.124 4.196 4.320 0.000 0.000 0.277 69 K C 0.675 177.300 176.600 0.041 0.000 1.025 69 K CA 0.352 56.668 56.287 0.049 0.000 1.112 69 K CB 0.290 32.812 32.500 0.038 0.000 0.859 69 K HN 0.553 nan 8.250 nan 0.000 0.485 70 I N 3.859 124.455 120.570 0.043 0.000 2.333 70 I HA -0.174 3.997 4.170 0.000 0.000 0.246 70 I C 1.481 177.614 176.117 0.027 0.000 1.106 70 I CA 0.761 62.076 61.300 0.025 0.000 1.411 70 I CB -0.214 37.791 38.000 0.008 0.000 1.082 70 I HN 0.888 nan 8.210 nan 0.000 0.420 71 L N -1.368 119.877 121.223 0.037 0.000 3.852 71 L HA -0.217 4.123 4.340 0.000 0.000 0.159 71 L C 0.274 177.165 176.870 0.034 0.000 4.150 71 L CA 1.336 56.195 54.840 0.032 0.000 1.032 71 L CB -1.261 40.810 42.059 0.021 0.000 3.397 71 L HN -0.082 nan 8.230 nan 0.000 0.978 72 V N 1.570 121.500 119.914 0.027 0.000 3.088 72 V HA 0.134 4.254 4.120 0.000 0.000 0.230 72 V C 0.777 176.895 176.094 0.041 0.000 2.012 72 V CA 1.324 63.641 62.300 0.028 0.000 1.797 72 V CB -1.008 30.828 31.823 0.023 0.000 0.893 72 V HN 1.170 nan 8.190 nan 0.000 0.489 73 S N 3.480 119.208 115.700 0.047 0.000 2.705 73 S HA 0.788 5.258 4.470 0.000 0.000 0.280 73 S C -1.184 173.467 174.600 0.084 0.000 1.174 73 S CA -1.311 56.928 58.200 0.065 0.000 0.823 73 S CB 2.400 65.645 63.200 0.075 0.000 1.162 73 S HN 0.693 nan 8.310 nan 0.000 0.487 74 K N 0.089 120.554 120.400 0.107 0.000 2.203 74 K HA 0.705 5.025 4.320 0.000 0.000 0.251 74 K C -1.663 175.073 176.600 0.226 0.000 0.944 74 K CA -0.561 55.808 56.287 0.137 0.000 0.829 74 K CB 1.679 34.236 32.500 0.094 0.000 1.125 74 K HN 0.591 nan 8.250 nan 0.000 0.430 75 F N 1.346 121.333 119.950 0.060 0.000 2.569 75 F HA 0.445 4.972 4.527 0.000 0.000 0.312 75 F C -1.656 174.200 175.800 0.094 0.000 1.109 75 F CA -0.813 57.246 58.000 0.098 0.000 0.919 75 F CB 1.668 40.649 39.000 -0.032 0.000 1.211 75 F HN 0.317 nan 8.300 nan 0.000 0.446 76 K N 5.015 125.066 120.400 -0.581 0.000 2.376 76 K HA 0.731 5.051 4.320 0.000 0.000 0.257 76 K C -0.606 175.552 176.600 -0.736 0.000 0.939 76 K CA -0.712 55.306 56.287 -0.449 0.000 0.809 76 K CB 1.920 34.300 32.500 -0.199 0.000 1.121 76 K HN 0.746 nan 8.250 nan 0.000 0.425 77 A N 3.664 126.240 122.820 -0.408 0.000 2.540 77 A HA 0.083 4.403 4.320 0.000 0.000 0.239 77 A C -0.038 177.483 177.584 -0.106 0.000 1.061 77 A CA 0.002 51.933 52.037 -0.177 0.000 0.758 77 A CB -0.352 18.692 19.000 0.072 0.000 0.991 77 A HN 0.872 nan 8.150 nan 0.000 0.502 78 K N 0.039 120.425 120.400 -0.025 0.000 3.777 78 K HA -0.211 4.109 4.320 0.000 0.000 0.276 78 K C 0.080 176.648 176.600 -0.053 0.000 0.877 78 K CA 1.104 57.388 56.287 -0.005 0.000 0.724 78 K CB -2.756 29.753 32.500 0.014 0.000 1.589 78 K HN 1.634 nan 8.250 nan 0.000 0.444 79 V N -5.470 114.386 119.914 -0.097 0.000 4.671 79 V HA 0.187 4.307 4.120 0.000 0.000 0.141 79 V C -0.338 175.647 176.094 -0.183 0.000 1.346 79 V CA 0.160 62.388 62.300 -0.119 0.000 0.938 79 V CB -0.021 31.733 31.823 -0.115 0.000 1.034 79 V HN 0.433 nan 8.190 nan 0.000 0.635 80 Q N -0.475 119.174 119.800 -0.251 0.000 3.017 80 Q HA 0.534 4.874 4.340 0.000 0.000 0.281 80 Q C -2.096 173.769 176.000 -0.224 0.000 0.928 80 Q CA -0.258 55.298 55.803 -0.412 0.000 0.823 80 Q CB 0.612 29.162 28.738 -0.312 0.000 1.844 80 Q HN 0.754 nan 8.270 nan 0.000 0.523 81 Y N -1.207 119.042 120.300 -0.086 0.000 2.570 81 Y HA 0.950 5.500 4.550 0.000 0.000 0.345 81 Y C -0.207 175.713 175.900 0.034 0.000 1.014 81 Y CA -1.135 56.969 58.100 0.006 0.000 1.063 81 Y CB 1.475 40.048 38.460 0.190 0.000 1.272 81 Y HN 0.410 nan 8.280 nan 0.000 0.477 82 R N 0.234 120.865 120.500 0.218 0.000 2.807 82 R HA 0.675 5.015 4.340 0.000 0.000 0.276 82 R C -0.021 176.359 176.300 0.134 0.000 0.979 82 R CA -0.877 55.301 56.100 0.130 0.000 0.928 82 R CB 1.731 32.077 30.300 0.077 0.000 1.191 82 R HN 0.665 nan 8.270 nan 0.000 0.471 83 R N 1.057 121.614 120.500 0.096 0.000 1.966 83 R HA 0.351 4.691 4.340 0.000 0.000 0.191 83 R C -0.600 175.734 176.300 0.057 0.000 1.542 83 R CA 0.104 56.252 56.100 0.079 0.000 1.210 83 R CB -0.414 29.928 30.300 0.071 0.000 1.039 83 R HN 0.636 nan 8.270 nan 0.000 0.476 84 K N 1.390 121.817 120.400 0.043 0.000 7.559 84 K HA -0.249 4.071 4.320 0.000 0.000 0.589 84 K C -0.629 175.991 176.600 0.033 0.000 2.590 84 K CA 0.622 56.929 56.287 0.032 0.000 2.018 84 K CB 0.017 32.536 32.500 0.031 0.000 2.068 84 K HN 0.164 nan 8.250 nan 0.000 0.260 85 K N 2.332 122.746 120.400 0.022 0.000 2.581 85 K HA -0.131 4.189 4.320 0.000 0.000 0.273 85 K C 1.050 177.678 176.600 0.048 0.000 0.977 85 K CA 1.817 58.118 56.287 0.023 0.000 0.981 85 K CB -0.140 32.360 32.500 -0.000 0.000 0.859 85 K HN 0.664 nan 8.250 nan 0.000 0.512 86 G N 1.487 110.320 108.800 0.056 0.000 3.284 86 G HA2 0.062 4.022 3.960 0.000 0.000 0.236 86 G HA3 0.062 4.022 3.960 0.000 0.000 0.236 86 G C -0.657 174.329 174.900 0.144 0.000 1.158 86 G CA 0.575 45.720 45.100 0.074 0.000 0.774 86 G HN 0.967 nan 8.290 nan 0.000 0.545 87 H N -0.211 118.851 119.070 -0.013 0.000 4.339 87 H HA -0.171 4.385 4.556 0.000 0.000 0.258 87 H C -0.782 174.523 175.328 -0.039 0.000 0.579 87 H CA 0.584 56.616 56.048 -0.027 0.000 0.709 87 H CB -0.106 29.640 29.762 -0.026 0.000 1.090 87 H HN 0.331 nan 8.280 nan 0.000 0.300 88 R N 3.578 124.221 120.500 0.239 0.000 2.472 88 R HA 0.078 4.418 4.340 0.000 0.000 0.294 88 R C -0.459 175.927 176.300 0.143 0.000 1.243 88 R CA -0.853 55.336 56.100 0.148 0.000 1.023 88 R CB 1.128 31.432 30.300 0.005 0.000 1.157 88 R HN 0.432 nan 8.270 nan 0.000 0.530 89 Q N 3.569 123.447 119.800 0.130 0.000 2.276 89 Q HA 0.104 4.444 4.340 0.000 0.000 0.267 89 Q C -2.317 173.442 176.000 -0.401 0.000 1.135 89 Q CA -1.359 54.395 55.803 -0.082 0.000 0.910 89 Q CB 0.633 29.167 28.738 -0.340 0.000 1.271 89 Q HN 0.174 nan 8.270 nan 0.000 0.417 90 P HA -0.036 nan 4.420 nan 0.000 0.265 90 P C -1.329 175.795 177.300 -0.292 0.000 1.193 90 P CA 0.342 63.301 63.100 -0.234 0.000 0.765 90 P CB 0.360 31.967 31.700 -0.156 0.000 0.823 91 Y N 0.819 121.104 120.300 -0.025 0.000 2.528 91 Y HA 0.558 5.108 4.550 0.000 0.000 0.335 91 Y C 0.667 176.613 175.900 0.075 0.000 1.093 91 Y CA -0.615 57.494 58.100 0.016 0.000 1.134 91 Y CB 1.501 39.982 38.460 0.035 0.000 1.253 91 Y HN 0.132 nan 8.280 nan 0.000 0.478 92 T N 1.840 116.632 114.554 0.395 0.000 3.089 92 T HA 0.167 4.518 4.350 0.000 0.000 0.340 92 T C -0.954 173.834 174.700 0.147 0.000 1.008 92 T CA -0.747 61.591 62.100 0.397 0.000 1.096 92 T CB 0.367 69.466 68.868 0.385 0.000 1.024 92 T HN 0.520 nan 8.240 nan 0.000 0.477 93 E N 4.106 124.353 120.200 0.078 0.000 2.200 93 E HA 0.565 4.915 4.350 0.000 0.000 0.283 93 E C -0.599 175.970 176.600 -0.051 0.000 1.015 93 E CA -0.528 55.850 56.400 -0.038 0.000 0.819 93 E CB 0.658 30.326 29.700 -0.053 0.000 1.081 93 E HN 0.490 nan 8.360 nan 0.000 0.397 94 L N 3.793 124.969 121.223 -0.077 0.000 2.299 94 L HA 0.545 4.885 4.340 0.000 0.000 0.268 94 L C -0.368 176.461 176.870 -0.067 0.000 1.012 94 L CA -1.254 53.543 54.840 -0.071 0.000 0.816 94 L CB 1.198 43.214 42.059 -0.071 0.000 1.355 94 L HN 0.536 nan 8.230 nan 0.000 0.457 95 L N 2.393 123.584 121.223 -0.053 0.000 2.417 95 L HA 0.367 4.707 4.340 0.000 0.000 0.259 95 L C -0.645 176.204 176.870 -0.034 0.000 1.023 95 L CA -0.790 54.024 54.840 -0.043 0.000 0.901 95 L CB 0.928 42.966 42.059 -0.035 0.000 1.227 95 L HN 0.402 nan 8.230 nan 0.000 0.454 96 I N 3.999 124.549 120.570 -0.034 0.000 2.792 96 I HA -0.090 4.080 4.170 0.000 0.000 0.284 96 I C 0.739 176.848 176.117 -0.013 0.000 1.166 96 I CA 0.867 62.155 61.300 -0.021 0.000 1.375 96 I CB -0.157 37.835 38.000 -0.014 0.000 1.421 96 I HN 0.623 nan 8.210 nan 0.000 0.544 97 K N 5.560 125.952 120.400 -0.013 0.000 3.239 97 K HA 0.241 4.561 4.320 0.000 0.000 0.204 97 K C 0.172 176.768 176.600 -0.007 0.000 1.126 97 K CA -0.042 56.239 56.287 -0.009 0.000 0.948 97 K CB 0.820 33.313 32.500 -0.012 0.000 0.818 97 K HN 0.513 nan 8.250 nan 0.000 0.480 98 E N -0.165 120.032 120.200 -0.005 0.000 3.458 98 E HA 0.191 4.541 4.350 0.000 0.000 0.234 98 E C -0.851 175.746 176.600 -0.005 0.000 1.185 98 E CA 0.066 56.463 56.400 -0.005 0.000 1.483 98 E CB 0.407 30.102 29.700 -0.007 0.000 2.700 98 E HN 0.183 nan 8.360 nan 0.000 0.945 99 I N 2.165 122.730 120.570 -0.008 0.000 7.754 99 I HA -0.253 3.917 4.170 0.000 0.000 0.126 99 I C -0.708 175.400 176.117 -0.015 0.000 1.845 99 I CA 0.925 62.216 61.300 -0.014 0.000 2.038 99 I CB -0.794 37.197 38.000 -0.014 0.000 3.707 99 I HN 0.346 nan 8.210 nan 0.000 0.169 100 R N 3.896 124.385 120.500 -0.017 0.000 2.510 100 R HA 0.872 5.212 4.340 0.000 0.000 0.287 100 R C -0.133 176.156 176.300 -0.019 0.000 1.084 100 R CA -0.703 55.388 56.100 -0.015 0.000 0.934 100 R CB 1.958 32.252 30.300 -0.010 0.000 1.201 100 R HN 0.605 nan 8.270 nan 0.000 0.431 101 G N 0.000 108.788 108.800 -0.021 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925