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 2pii_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIDAIIKP FKLDDVREAL AEVGITGMTV TEVKGFGRQK GHTELYRGAE DATA SEQUENCE YMVDFLPKVK IEIVVPDDIV DTCVDTIIRT AQTGKIGDGK IFVFDVARVI DATA SEQUENCE RIRTGEEDDA AI 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.729 122.156 120.400 0.045 0.000 2.477 2 K HA 0.551 4.870 4.320 -0.003 0.000 0.255 2 K C -1.423 175.231 176.600 0.089 0.000 0.952 2 K CA -0.807 55.520 56.287 0.067 0.000 0.826 2 K CB 3.005 35.534 32.500 0.048 0.000 1.331 2 K HN 0.621 nan 8.250 nan 0.000 0.437 3 K N 2.734 123.223 120.400 0.148 0.000 2.211 3 K HA 0.416 4.735 4.320 -0.003 0.000 0.275 3 K C -0.699 176.044 176.600 0.238 0.000 1.024 3 K CA -0.405 55.993 56.287 0.185 0.000 0.887 3 K CB 0.595 33.218 32.500 0.206 0.000 1.084 3 K HN 0.510 nan 8.250 nan 0.000 0.463 4 I N 3.939 124.608 120.570 0.166 0.000 2.339 4 I HA 0.189 4.357 4.170 -0.003 0.000 0.290 4 I C -0.810 175.416 176.117 0.182 0.000 0.994 4 I CA -0.821 60.561 61.300 0.138 0.000 1.191 4 I CB 1.647 39.683 38.000 0.060 0.000 1.343 4 I HN 0.576 nan 8.210 nan 0.000 0.458 5 D N 5.821 126.380 120.400 0.265 0.000 2.278 5 D HA 0.666 5.305 4.640 -0.003 0.000 0.245 5 D C -0.602 175.817 176.300 0.197 0.000 1.052 5 D CA -0.131 54.041 54.000 0.286 0.000 0.834 5 D CB 2.169 43.263 40.800 0.489 0.000 1.194 5 D HN 0.564 nan 8.370 nan 0.000 0.481 6 A N 2.699 125.591 122.820 0.120 0.000 2.359 6 A HA 0.589 4.907 4.320 -0.003 0.000 0.303 6 A C -1.047 176.574 177.584 0.062 0.000 1.066 6 A CA -0.706 51.354 52.037 0.039 0.000 0.730 6 A CB 0.846 19.843 19.000 -0.005 0.000 1.211 6 A HN 0.429 nan 8.150 nan 0.000 0.439 7 I N 4.563 125.166 120.570 0.055 0.000 2.330 7 I HA 0.386 4.554 4.170 -0.003 0.000 0.286 7 I C 0.006 176.137 176.117 0.024 0.000 1.025 7 I CA -0.117 61.226 61.300 0.073 0.000 1.197 7 I CB 0.098 38.178 38.000 0.132 0.000 1.358 7 I HN 0.698 nan 8.210 nan 0.000 0.467 8 I N 2.601 123.178 120.570 0.011 0.000 2.957 8 I HA 0.574 4.742 4.170 -0.003 0.000 0.310 8 I C -0.062 176.055 176.117 -0.000 0.000 1.063 8 I CA -1.177 60.113 61.300 -0.016 0.000 1.033 8 I CB 1.858 39.826 38.000 -0.054 0.000 1.230 8 I HN 0.262 nan 8.210 nan 0.000 0.447 9 K N 3.182 123.577 120.400 -0.009 0.000 2.379 9 K HA 0.205 4.523 4.320 -0.003 0.000 0.284 9 K C -1.867 174.751 176.600 0.030 0.000 1.044 9 K CA -1.126 55.204 56.287 0.072 0.000 0.974 9 K CB 0.730 33.337 32.500 0.178 0.000 0.962 9 K HN 0.411 nan 8.250 nan 0.000 0.474 10 P HA -0.226 nan 4.420 nan 0.000 0.217 10 P C 0.923 178.282 177.300 0.099 0.000 1.151 10 P CA 1.309 64.463 63.100 0.090 0.000 0.849 10 P CB -0.042 31.724 31.700 0.109 0.000 0.787 11 F N -0.958 118.995 119.950 0.005 0.000 2.546 11 F HA 0.029 4.556 4.527 -0.001 0.000 0.298 11 F C 1.319 177.120 175.800 0.003 0.000 1.120 11 F CA 0.955 58.957 58.000 0.004 0.000 1.456 11 F CB -1.003 37.998 39.000 0.003 0.000 1.088 11 F HN -0.246 nan 8.300 nan 0.000 0.572 12 K N 1.148 121.190 120.400 -0.598 0.000 2.404 12 K HA 0.145 4.463 4.320 -0.003 0.000 0.194 12 K C 2.127 178.598 176.600 -0.216 0.000 1.023 12 K CA 0.060 56.047 56.287 -0.500 0.000 1.094 12 K CB -0.322 31.843 32.500 -0.559 0.000 0.841 12 K HN 0.425 nan 8.250 nan 0.000 0.523 13 L N 1.350 122.497 121.223 -0.128 0.000 2.012 13 L HA -0.261 4.077 4.340 -0.003 0.000 0.210 13 L C 1.001 177.842 176.870 -0.049 0.000 1.073 13 L CA 2.032 56.833 54.840 -0.065 0.000 0.748 13 L CB -0.213 41.831 42.059 -0.026 0.000 0.891 13 L HN 0.127 nan 8.230 nan 0.000 0.431 14 D N -0.014 120.364 120.400 -0.037 0.000 2.144 14 D HA -0.190 4.449 4.640 -0.003 0.000 0.199 14 D C 1.819 178.101 176.300 -0.031 0.000 0.984 14 D CA 1.237 55.224 54.000 -0.022 0.000 0.834 14 D CB -0.091 40.706 40.800 -0.004 0.000 0.955 14 D HN 0.375 nan 8.370 nan 0.000 0.465 15 D N -0.282 120.087 120.400 -0.051 0.000 2.097 15 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 15 D C 2.295 178.565 176.300 -0.050 0.000 0.984 15 D CA 0.500 54.469 54.000 -0.051 0.000 0.826 15 D CB -0.420 40.335 40.800 -0.075 0.000 0.973 15 D HN 0.058 nan 8.370 nan 0.000 0.460 16 V N 0.924 120.799 119.914 -0.064 0.000 2.287 16 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 16 V C 2.585 178.659 176.094 -0.034 0.000 1.053 16 V CA 1.768 64.036 62.300 -0.053 0.000 1.027 16 V CB -0.429 31.357 31.823 -0.061 0.000 0.646 16 V HN 0.117 nan 8.190 nan 0.000 0.447 17 R N -0.201 120.281 120.500 -0.029 0.000 2.073 17 R HA -0.221 4.117 4.340 -0.003 0.000 0.234 17 R C 2.448 178.739 176.300 -0.015 0.000 1.134 17 R CA 2.073 58.163 56.100 -0.018 0.000 0.952 17 R CB -0.280 30.011 30.300 -0.014 0.000 0.850 17 R HN 0.699 nan 8.270 nan 0.000 0.433 18 E N -0.294 119.896 120.200 -0.016 0.000 2.051 18 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 18 E C 1.764 178.356 176.600 -0.013 0.000 0.991 18 E CA 1.265 57.657 56.400 -0.012 0.000 0.799 18 E CB -0.131 29.562 29.700 -0.012 0.000 0.748 18 E HN 0.454 nan 8.360 nan 0.000 0.449 19 A N 0.794 123.603 122.820 -0.018 0.000 1.902 19 A HA -0.149 4.170 4.320 -0.003 0.000 0.217 19 A C 2.089 179.665 177.584 -0.014 0.000 1.181 19 A CA 1.026 53.053 52.037 -0.017 0.000 0.623 19 A CB -0.500 18.486 19.000 -0.023 0.000 0.818 19 A HN 0.325 nan 8.150 nan 0.000 0.443 20 L N -0.517 120.697 121.223 -0.015 0.000 2.141 20 L HA -0.044 4.294 4.340 -0.003 0.000 0.209 20 L C 2.881 179.747 176.870 -0.007 0.000 1.094 20 L CA 1.645 56.478 54.840 -0.011 0.000 0.763 20 L CB -1.101 40.953 42.059 -0.010 0.000 0.908 20 L HN 0.406 nan 8.230 nan 0.000 0.437 21 A N -1.053 121.763 122.820 -0.007 0.000 1.902 21 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 21 A C 2.263 179.844 177.584 -0.004 0.000 1.181 21 A CA 1.610 53.645 52.037 -0.004 0.000 0.623 21 A CB -0.472 18.526 19.000 -0.004 0.000 0.818 21 A HN 0.376 nan 8.150 nan 0.000 0.443 22 E N -0.384 119.812 120.200 -0.006 0.000 2.085 22 E HA -0.162 4.187 4.350 -0.003 0.000 0.194 22 E C 1.957 178.555 176.600 -0.005 0.000 0.994 22 E CA 1.718 58.115 56.400 -0.005 0.000 0.801 22 E CB -0.366 29.330 29.700 -0.007 0.000 0.743 22 E HN 0.603 nan 8.360 nan 0.000 0.453 23 V N -2.951 116.959 119.914 -0.006 0.000 3.305 23 V HA 0.184 4.303 4.120 -0.003 0.000 0.269 23 V C 1.360 177.453 176.094 -0.003 0.000 1.157 23 V CA 1.257 63.554 62.300 -0.005 0.000 1.157 23 V CB -0.373 31.446 31.823 -0.006 0.000 0.772 23 V HN 0.353 nan 8.190 nan 0.000 0.498 24 G N -0.055 108.744 108.800 -0.002 0.000 2.168 24 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.197 24 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.197 24 G C -0.337 174.563 174.900 0.001 0.000 0.997 24 G CA -0.070 45.030 45.100 -0.001 0.000 0.658 24 G HN 0.470 nan 8.290 nan 0.000 0.513 25 I N 2.416 122.986 120.570 0.001 0.000 2.533 25 I HA 0.341 4.509 4.170 -0.003 0.000 0.284 25 I C 1.890 178.008 176.117 0.003 0.000 1.109 25 I CA 1.066 62.367 61.300 0.002 0.000 1.412 25 I CB 1.431 39.432 38.000 0.002 0.000 1.396 25 I HN 0.292 nan 8.210 nan 0.000 0.543 26 T N 1.394 115.951 114.554 0.004 0.000 3.040 26 T HA 0.441 4.790 4.350 -0.003 0.000 0.250 26 T C 0.621 175.323 174.700 0.004 0.000 1.058 26 T CA 0.076 62.178 62.100 0.003 0.000 0.988 26 T CB 0.007 68.877 68.868 0.003 0.000 0.993 26 T HN 0.661 nan 8.240 nan 0.000 0.519 27 G N 0.864 109.668 108.800 0.006 0.000 2.696 27 G HA2 0.666 4.625 3.960 -0.003 0.000 0.295 27 G HA3 0.666 4.625 3.960 -0.003 0.000 0.295 27 G C -1.696 173.209 174.900 0.008 0.000 1.398 27 G CA -1.059 44.045 45.100 0.006 0.000 0.920 27 G HN 0.424 nan 8.290 nan 0.000 0.492 28 M N 1.086 120.691 119.600 0.008 0.000 2.365 28 M HA 0.566 5.045 4.480 -0.003 0.000 0.288 28 M C -1.661 174.645 176.300 0.010 0.000 1.152 28 M CA -0.377 54.930 55.300 0.011 0.000 0.948 28 M CB 2.157 34.762 32.600 0.008 0.000 1.729 28 M HN 0.465 nan 8.290 nan 0.000 0.487 29 T N 3.272 117.834 114.554 0.013 0.000 2.823 29 T HA 0.704 5.052 4.350 -0.003 0.000 0.279 29 T C -1.232 173.477 174.700 0.014 0.000 0.998 29 T CA -0.507 61.600 62.100 0.011 0.000 0.994 29 T CB 1.803 70.677 68.868 0.010 0.000 0.960 29 T HN 0.487 nan 8.240 nan 0.000 0.448 30 V N 3.315 123.236 119.914 0.011 0.000 2.588 30 V HA 0.574 4.693 4.120 -0.003 0.000 0.304 30 V C -0.151 175.950 176.094 0.012 0.000 1.042 30 V CA -0.599 61.709 62.300 0.013 0.000 0.877 30 V CB 2.262 34.091 31.823 0.010 0.000 0.996 30 V HN 1.008 nan 8.190 nan 0.000 0.425 31 T N 4.112 118.675 114.554 0.015 0.000 2.829 31 T HA 0.458 4.807 4.350 -0.003 0.000 0.280 31 T C -0.534 174.173 174.700 0.012 0.000 0.999 31 T CA -0.620 61.487 62.100 0.011 0.000 0.983 31 T CB 1.587 70.461 68.868 0.011 0.000 0.968 31 T HN 0.666 nan 8.240 nan 0.000 0.446 32 E N 1.841 122.044 120.200 0.005 0.000 2.200 32 E HA 0.519 4.867 4.350 -0.003 0.000 0.283 32 E C -0.125 176.471 176.600 -0.007 0.000 1.015 32 E CA -0.667 55.735 56.400 0.004 0.000 0.819 32 E CB 1.165 30.866 29.700 0.001 0.000 1.081 32 E HN 0.477 nan 8.360 nan 0.000 0.397 33 V N -0.185 119.726 119.914 -0.004 0.000 3.158 33 V HA 0.558 4.677 4.120 -0.003 0.000 0.311 33 V C -0.820 175.251 176.094 -0.039 0.000 1.181 33 V CA -1.227 61.065 62.300 -0.013 0.000 1.054 33 V CB 1.998 33.833 31.823 0.021 0.000 1.085 33 V HN 0.463 nan 8.190 nan 0.000 0.446 34 K N 0.990 121.350 120.400 -0.066 0.000 2.235 34 K HA 0.693 5.011 4.320 -0.003 0.000 0.266 34 K C -0.098 176.449 176.600 -0.088 0.000 0.980 34 K CA -0.184 56.012 56.287 -0.152 0.000 0.849 34 K CB 1.964 34.240 32.500 -0.374 0.000 1.098 34 K HN 1.132 nan 8.250 nan 0.000 0.445 35 G N 2.510 111.231 108.800 -0.131 0.000 2.356 35 G HA2 0.586 4.544 3.960 -0.003 0.000 0.322 35 G HA3 0.586 4.544 3.960 -0.003 0.000 0.322 35 G C -1.123 173.641 174.900 -0.226 0.000 1.125 35 G CA -0.425 44.642 45.100 -0.055 0.000 0.885 35 G HN 0.356 nan 8.290 nan 0.000 0.467 36 F N 0.994 120.999 119.950 0.092 0.000 2.507 36 F HA 0.767 5.292 4.527 -0.002 0.000 0.325 36 F C 0.836 176.673 175.800 0.063 0.000 1.116 36 F CA 0.577 58.627 58.000 0.082 0.000 0.930 36 F CB 2.572 41.629 39.000 0.094 0.000 1.146 36 F HN 0.979 nan 8.300 nan 0.000 0.447 37 G N 2.182 111.095 108.800 0.189 0.000 2.295 37 G HA2 -0.014 3.945 3.960 -0.003 0.000 0.155 37 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.155 37 G C -1.075 173.872 174.900 0.077 0.000 1.307 37 G CA -1.338 43.843 45.100 0.135 0.000 1.140 37 G HN 0.505 nan 8.290 nan 0.000 0.470 38 R N 1.250 121.795 120.500 0.075 0.000 2.549 38 R HA 0.247 4.585 4.340 -0.003 0.000 0.336 38 R C 0.166 176.492 176.300 0.044 0.000 0.891 38 R CA 0.802 56.939 56.100 0.062 0.000 1.102 38 R CB 0.043 30.379 30.300 0.060 0.000 0.899 38 R HN 0.589 nan 8.270 nan 0.000 0.407 39 Q N 2.229 122.060 119.800 0.052 0.000 2.309 39 Q HA 0.167 4.505 4.340 -0.003 0.000 0.273 39 Q C -1.230 174.849 176.000 0.131 0.000 1.040 39 Q CA -0.882 54.950 55.803 0.048 0.000 0.834 39 Q CB 1.936 30.630 28.738 -0.074 0.000 1.345 39 Q HN 0.397 nan 8.270 nan 0.000 0.414 40 K N 1.413 121.879 120.400 0.110 0.000 2.451 40 K HA 0.179 4.498 4.320 -0.003 0.000 0.280 40 K C 0.606 177.300 176.600 0.155 0.000 1.020 40 K CA 1.676 58.023 56.287 0.101 0.000 1.008 40 K CB -0.010 32.524 32.500 0.058 0.000 0.917 40 K HN 0.879 nan 8.250 nan 0.000 0.478 41 G N 2.917 111.755 108.800 0.063 0.000 2.217 41 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.246 41 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.246 41 G C -0.414 174.339 174.900 -0.245 0.000 0.990 41 G CA 0.401 45.454 45.100 -0.078 0.000 0.627 41 G HN 0.777 nan 8.290 nan 0.000 0.522 42 H N -1.009 118.064 119.070 0.005 0.000 2.771 42 H HA 0.713 5.268 4.556 -0.003 0.000 0.367 42 H C 0.960 176.300 175.328 0.021 0.000 1.172 42 H CA 0.142 56.197 56.048 0.011 0.000 1.186 42 H CB 1.858 31.628 29.762 0.013 0.000 1.790 42 H HN 0.270 nan 8.280 nan 0.000 0.556 43 T N -2.088 112.562 114.554 0.160 0.000 3.209 43 T HA 0.197 4.546 4.350 -0.003 0.000 0.295 43 T C -0.206 174.558 174.700 0.106 0.000 0.977 43 T CA -0.508 61.654 62.100 0.104 0.000 0.922 43 T CB 0.170 69.076 68.868 0.063 0.000 1.152 43 T HN 0.664 nan 8.240 nan 0.000 0.527 44 E N 0.957 121.237 120.200 0.133 0.000 2.390 44 E HA 0.501 4.849 4.350 -0.003 0.000 0.280 44 E C -1.786 174.894 176.600 0.133 0.000 0.992 44 E CA -0.937 55.535 56.400 0.121 0.000 0.790 44 E CB 1.090 30.858 29.700 0.114 0.000 1.248 44 E HN 0.142 nan 8.360 nan 0.000 0.447 45 L N 1.249 122.560 121.223 0.146 0.000 2.421 45 L HA 0.385 4.723 4.340 -0.003 0.000 0.263 45 L C -0.258 176.747 176.870 0.225 0.000 1.122 45 L CA -0.552 54.401 54.840 0.189 0.000 0.804 45 L CB -0.003 42.162 42.059 0.177 0.000 1.150 45 L HN 0.644 nan 8.230 nan 0.000 0.457 46 Y N 1.242 121.598 120.300 0.093 0.000 2.789 46 Y HA -0.283 4.265 4.550 -0.003 0.000 0.100 46 Y C 0.821 176.762 175.900 0.068 0.000 1.859 46 Y CA 0.556 58.692 58.100 0.061 0.000 1.160 46 Y CB -0.197 38.270 38.460 0.012 0.000 1.799 46 Y HN 0.630 nan 8.280 nan 0.000 0.304 47 R N 3.351 123.662 120.500 -0.316 0.000 2.254 47 R HA 0.244 4.582 4.340 -0.003 0.000 0.193 47 R C 1.580 177.658 176.300 -0.370 0.000 0.929 47 R CA 0.406 56.397 56.100 -0.182 0.000 1.038 47 R CB 0.364 30.632 30.300 -0.054 0.000 1.009 47 R HN 0.979 nan 8.270 nan 0.000 0.512 48 G N 1.937 110.239 108.800 -0.831 0.000 2.395 48 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.300 48 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.300 48 G C 0.071 174.836 174.900 -0.225 0.000 0.998 48 G CA 0.419 45.091 45.100 -0.713 0.000 1.046 48 G HN 0.493 nan 8.290 nan 0.000 0.513 49 A N -0.960 121.765 122.820 -0.157 0.000 2.286 49 A HA 0.772 5.090 4.320 -0.003 0.000 0.286 49 A C 1.104 178.663 177.584 -0.042 0.000 1.097 49 A CA 0.617 52.623 52.037 -0.051 0.000 0.821 49 A CB 0.683 19.674 19.000 -0.014 0.000 1.076 49 A HN 0.469 nan 8.150 nan 0.000 0.490 50 E N -0.464 119.738 120.200 0.002 0.000 2.072 50 E HA -0.110 4.238 4.350 -0.003 0.000 0.190 50 E C 0.559 176.988 176.600 -0.285 0.000 0.982 50 E CA 1.564 57.907 56.400 -0.095 0.000 0.803 50 E CB -0.079 29.615 29.700 -0.010 0.000 0.755 50 E HN 0.807 nan 8.360 nan 0.000 0.453 51 Y N -1.020 119.276 120.300 -0.008 0.000 2.535 51 Y HA 0.256 4.804 4.550 -0.003 0.000 0.266 51 Y C 0.844 176.731 175.900 -0.022 0.000 1.088 51 Y CA -0.194 57.901 58.100 -0.008 0.000 1.285 51 Y CB 0.442 38.897 38.460 -0.008 0.000 1.166 51 Y HN -0.080 nan 8.280 nan 0.000 0.525 52 M N 0.177 119.829 119.600 0.088 0.000 2.226 52 M HA 0.252 4.730 4.480 -0.003 0.000 0.324 52 M C -0.691 175.585 176.300 -0.040 0.000 1.112 52 M CA -0.013 55.297 55.300 0.017 0.000 1.176 52 M CB 1.095 33.704 32.600 0.014 0.000 1.430 52 M HN -0.184 nan 8.290 nan 0.000 0.462 53 V N 1.522 121.368 119.914 -0.112 0.000 2.604 53 V HA 0.214 4.333 4.120 -0.003 0.000 0.305 53 V C -0.476 175.467 176.094 -0.252 0.000 1.043 53 V CA -0.425 61.759 62.300 -0.192 0.000 0.888 53 V CB 1.944 33.548 31.823 -0.364 0.000 0.995 53 V HN 0.856 nan 8.190 nan 0.000 0.429 54 D N 3.799 124.137 120.400 -0.103 0.000 2.354 54 D HA 0.080 4.718 4.640 -0.003 0.000 0.209 54 D C 0.336 176.503 176.300 -0.222 0.000 1.015 54 D CA 0.501 54.458 54.000 -0.071 0.000 0.867 54 D CB 0.066 40.973 40.800 0.178 0.000 0.933 54 D HN 0.495 nan 8.370 nan 0.000 0.520 55 F N 0.278 120.012 119.950 -0.360 0.000 2.370 55 F HA 0.572 5.097 4.527 -0.003 0.000 0.319 55 F C -0.343 175.221 175.800 -0.393 0.000 1.129 55 F CA -1.246 56.308 58.000 -0.742 0.000 1.109 55 F CB 0.474 38.884 39.000 -0.983 0.000 1.262 55 F HN -0.351 nan 8.300 nan 0.000 0.534 56 L N 2.900 124.071 121.223 -0.087 0.000 2.410 56 L HA 0.546 4.884 4.340 -0.003 0.000 0.270 56 L C -2.492 174.424 176.870 0.077 0.000 0.983 56 L CA -2.877 51.946 54.840 -0.028 0.000 0.822 56 L CB 2.000 44.013 42.059 -0.077 0.000 1.285 56 L HN 0.502 nan 8.230 nan 0.000 0.409 57 P HA 0.226 nan 4.420 nan 0.000 0.271 57 P C -0.972 176.358 177.300 0.051 0.000 1.216 57 P CA -0.245 62.904 63.100 0.083 0.000 0.771 57 P CB 1.050 32.804 31.700 0.091 0.000 0.864 58 K N 1.430 121.851 120.400 0.035 0.000 2.433 58 K HA 0.619 4.938 4.320 -0.003 0.000 0.252 58 K C -0.969 175.652 176.600 0.035 0.000 1.015 58 K CA -1.117 55.194 56.287 0.040 0.000 0.860 58 K CB 2.055 34.580 32.500 0.042 0.000 1.359 58 K HN 0.135 nan 8.250 nan 0.000 0.452 59 V N 1.524 121.459 119.914 0.035 0.000 2.487 59 V HA 0.319 4.438 4.120 -0.003 0.000 0.298 59 V C -0.404 175.711 176.094 0.034 0.000 1.028 59 V CA -0.859 61.458 62.300 0.028 0.000 0.860 59 V CB 1.852 33.686 31.823 0.018 0.000 0.991 59 V HN 0.546 nan 8.190 nan 0.000 0.427 60 K N 5.777 126.201 120.400 0.040 0.000 2.240 60 K HA 0.614 4.933 4.320 -0.003 0.000 0.271 60 K C -1.160 175.468 176.600 0.046 0.000 1.018 60 K CA -0.507 55.814 56.287 0.056 0.000 0.874 60 K CB 1.120 33.662 32.500 0.069 0.000 1.098 60 K HN 0.594 nan 8.250 nan 0.000 0.458 61 I N 3.562 124.161 120.570 0.048 0.000 2.392 61 I HA 0.198 4.366 4.170 -0.003 0.000 0.295 61 I C -0.313 175.839 176.117 0.059 0.000 0.985 61 I CA -0.412 60.911 61.300 0.039 0.000 1.221 61 I CB 1.637 39.650 38.000 0.021 0.000 1.366 61 I HN 0.548 nan 8.210 nan 0.000 0.467 62 E N 7.388 127.618 120.200 0.050 0.000 2.218 62 E HA 0.568 4.916 4.350 -0.003 0.000 0.263 62 E C -1.122 175.506 176.600 0.047 0.000 0.879 62 E CA -0.581 55.856 56.400 0.062 0.000 0.762 62 E CB 2.460 32.191 29.700 0.051 0.000 1.166 62 E HN 0.485 nan 8.360 nan 0.000 0.415 63 I N -1.262 119.340 120.570 0.054 0.000 2.785 63 I HA 0.708 4.876 4.170 -0.003 0.000 0.302 63 I C -0.897 175.250 176.117 0.050 0.000 1.069 63 I CA -1.297 60.027 61.300 0.040 0.000 1.045 63 I CB 1.965 39.983 38.000 0.029 0.000 1.236 63 I HN 0.133 nan 8.210 nan 0.000 0.429 64 V N 5.305 125.242 119.914 0.039 0.000 2.407 64 V HA 0.596 4.714 4.120 -0.003 0.000 0.291 64 V C 0.034 176.146 176.094 0.031 0.000 1.018 64 V CA -0.447 61.879 62.300 0.042 0.000 0.842 64 V CB 1.485 33.329 31.823 0.036 0.000 0.996 64 V HN 0.702 nan 8.190 nan 0.000 0.426 65 V N 3.558 123.491 119.914 0.032 0.000 3.141 65 V HA 0.799 4.917 4.120 -0.003 0.000 0.312 65 V C -2.941 173.165 176.094 0.020 0.000 1.157 65 V CA -3.065 59.248 62.300 0.022 0.000 1.041 65 V CB 2.300 34.134 31.823 0.018 0.000 1.071 65 V HN 0.571 nan 8.190 nan 0.000 0.441 66 P HA 0.241 nan 4.420 nan 0.000 0.271 66 P C -0.120 177.186 177.300 0.011 0.000 1.218 66 P CA 0.123 63.230 63.100 0.012 0.000 0.780 66 P CB 0.489 32.194 31.700 0.009 0.000 0.901 67 D N 0.855 121.262 120.400 0.011 0.000 2.158 67 D HA -0.173 4.466 4.640 -0.003 0.000 0.197 67 D C 1.063 177.366 176.300 0.004 0.000 0.995 67 D CA 1.498 55.503 54.000 0.009 0.000 0.846 67 D CB -0.366 40.439 40.800 0.008 0.000 0.941 67 D HN 0.432 nan 8.370 nan 0.000 0.456 68 D N 0.189 120.591 120.400 0.004 0.000 2.264 68 D HA -0.065 4.574 4.640 -0.003 0.000 0.208 68 D C 1.984 178.284 176.300 -0.000 0.000 0.966 68 D CA 0.405 54.405 54.000 0.001 0.000 0.864 68 D CB 0.088 40.889 40.800 0.001 0.000 0.933 68 D HN 0.468 nan 8.370 nan 0.000 0.499 69 I N -2.834 117.736 120.570 0.001 0.000 3.928 69 I HA 0.081 4.249 4.170 -0.003 0.000 0.335 69 I C 1.585 177.700 176.117 -0.002 0.000 1.325 69 I CA -0.104 61.196 61.300 -0.001 0.000 1.107 69 I CB 0.312 38.313 38.000 0.000 0.000 1.014 69 I HN -0.313 nan 8.210 nan 0.000 0.400 70 V N 2.073 121.986 119.914 -0.002 0.000 2.255 70 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 70 V C 2.176 178.263 176.094 -0.012 0.000 1.051 70 V CA 2.443 64.740 62.300 -0.005 0.000 1.018 70 V CB -0.688 31.132 31.823 -0.005 0.000 0.641 70 V HN 0.457 nan 8.190 nan 0.000 0.445 71 D N -0.330 120.062 120.400 -0.013 0.000 2.144 71 D HA -0.135 4.503 4.640 -0.003 0.000 0.199 71 D C 2.272 178.562 176.300 -0.017 0.000 0.984 71 D CA 1.733 55.723 54.000 -0.018 0.000 0.834 71 D CB -0.423 40.368 40.800 -0.016 0.000 0.955 71 D HN 0.388 nan 8.370 nan 0.000 0.465 72 T N -0.220 114.327 114.554 -0.013 0.000 2.821 72 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 72 T C 2.193 176.884 174.700 -0.015 0.000 1.046 72 T CA 0.815 62.908 62.100 -0.013 0.000 1.139 72 T CB -0.373 68.489 68.868 -0.009 0.000 0.871 72 T HN 0.243 nan 8.240 nan 0.000 0.454 73 C N 0.761 120.053 119.300 -0.013 0.000 2.453 73 C HA 0.014 4.472 4.460 -0.003 0.000 0.277 73 C C 2.826 177.802 174.990 -0.023 0.000 1.262 73 C CA 0.092 59.102 59.018 -0.014 0.000 1.718 73 C CB -1.109 26.627 27.740 -0.007 0.000 2.031 73 C HN 0.345 nan 8.230 nan 0.000 0.480 74 V N 1.012 120.909 119.914 -0.027 0.000 2.255 74 V HA -0.260 3.859 4.120 -0.003 0.000 0.247 74 V C 2.147 178.217 176.094 -0.040 0.000 1.051 74 V CA 2.632 64.908 62.300 -0.040 0.000 1.018 74 V CB -0.783 31.014 31.823 -0.045 0.000 0.641 74 V HN 0.499 nan 8.190 nan 0.000 0.445 75 D N -0.211 120.169 120.400 -0.032 0.000 2.123 75 D HA -0.193 4.446 4.640 -0.003 0.000 0.196 75 D C 2.325 178.607 176.300 -0.029 0.000 0.992 75 D CA 1.906 55.888 54.000 -0.030 0.000 0.833 75 D CB -0.120 40.666 40.800 -0.023 0.000 0.954 75 D HN 0.565 nan 8.370 nan 0.000 0.455 76 T N -1.672 112.866 114.554 -0.027 0.000 2.904 76 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 76 T C 2.173 176.852 174.700 -0.035 0.000 1.059 76 T CA 0.730 62.814 62.100 -0.027 0.000 1.137 76 T CB -0.455 68.400 68.868 -0.022 0.000 0.879 76 T HN 0.179 nan 8.240 nan 0.000 0.467 77 I N 0.533 121.080 120.570 -0.038 0.000 2.202 77 I HA -0.043 4.125 4.170 -0.003 0.000 0.242 77 I C 2.511 178.596 176.117 -0.055 0.000 1.091 77 I CA 1.312 62.584 61.300 -0.047 0.000 1.368 77 I CB -0.316 37.655 38.000 -0.048 0.000 1.058 77 I HN 0.249 nan 8.210 nan 0.000 0.410 78 I N 0.352 120.890 120.570 -0.053 0.000 2.127 78 I HA -0.336 3.833 4.170 -0.003 0.000 0.241 78 I C 2.802 178.892 176.117 -0.046 0.000 1.075 78 I CA 1.415 62.684 61.300 -0.053 0.000 1.334 78 I CB -0.465 37.507 38.000 -0.048 0.000 1.040 78 I HN 0.183 nan 8.210 nan 0.000 0.405 79 R N 0.651 121.127 120.500 -0.039 0.000 2.103 79 R HA -0.215 4.123 4.340 -0.003 0.000 0.242 79 R C 2.260 178.536 176.300 -0.040 0.000 1.142 79 R CA 2.342 58.422 56.100 -0.034 0.000 0.960 79 R CB -0.311 29.972 30.300 -0.028 0.000 0.858 79 R HN 0.539 nan 8.270 nan 0.000 0.439 80 T N -3.622 110.902 114.554 -0.050 0.000 3.057 80 T HA 0.255 4.604 4.350 -0.003 0.000 0.254 80 T C 1.511 176.152 174.700 -0.099 0.000 1.094 80 T CA 0.445 62.506 62.100 -0.064 0.000 1.088 80 T CB 0.636 69.469 68.868 -0.058 0.000 0.934 80 T HN 0.268 nan 8.240 nan 0.000 0.497 81 A N 0.485 123.247 122.820 -0.097 0.000 2.140 81 A HA 0.344 4.662 4.320 -0.003 0.000 0.209 81 A C 1.267 178.789 177.584 -0.103 0.000 1.181 81 A CA -0.270 51.690 52.037 -0.128 0.000 0.824 81 A CB -0.209 18.728 19.000 -0.106 0.000 0.879 81 A HN 0.561 nan 8.150 nan 0.000 0.480 82 Q N 0.914 120.676 119.800 -0.064 0.000 2.337 82 Q HA 0.197 4.536 4.340 -0.003 0.000 0.270 82 Q C 0.830 176.824 176.000 -0.010 0.000 1.002 82 Q CA 0.956 56.739 55.803 -0.034 0.000 0.888 82 Q CB 0.546 29.267 28.738 -0.028 0.000 1.222 82 Q HN 0.423 nan 8.270 nan 0.000 0.400 83 T N -0.331 114.235 114.554 0.020 0.000 2.975 83 T HA 0.309 4.657 4.350 -0.003 0.000 0.261 83 T C 1.097 175.823 174.700 0.043 0.000 0.984 83 T CA 0.414 62.548 62.100 0.058 0.000 0.911 83 T CB 0.446 69.391 68.868 0.127 0.000 1.127 83 T HN 0.942 nan 8.240 nan 0.000 0.514 84 G N 1.480 110.296 108.800 0.027 0.000 2.179 84 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 84 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 84 G C -0.025 174.891 174.900 0.027 0.000 0.977 84 G CA 0.512 45.625 45.100 0.021 0.000 0.641 84 G HN 0.712 nan 8.290 nan 0.000 0.533 85 K N -0.666 119.757 120.400 0.038 0.000 2.288 85 K HA 0.736 5.054 4.320 -0.003 0.000 0.234 85 K C 0.770 177.394 176.600 0.039 0.000 1.037 85 K CA -1.152 55.158 56.287 0.039 0.000 0.914 85 K CB 1.262 33.790 32.500 0.047 0.000 1.197 85 K HN 0.130 nan 8.250 nan 0.000 0.471 86 I N 1.284 121.878 120.570 0.039 0.000 2.710 86 I HA -0.034 4.134 4.170 -0.003 0.000 0.286 86 I C 1.119 177.264 176.117 0.047 0.000 1.181 86 I CA 1.153 62.478 61.300 0.041 0.000 1.430 86 I CB 0.370 38.397 38.000 0.045 0.000 1.367 86 I HN 0.983 nan 8.210 nan 0.000 0.577 87 G N 4.099 112.925 108.800 0.043 0.000 2.141 87 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.242 87 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.242 87 G C 0.511 175.437 174.900 0.044 0.000 0.982 87 G CA 0.088 45.216 45.100 0.046 0.000 0.662 87 G HN 0.676 nan 8.290 nan 0.000 0.527 88 D N 0.613 121.033 120.400 0.032 0.000 2.263 88 D HA 0.342 4.981 4.640 -0.003 0.000 0.208 88 D C 1.875 178.171 176.300 -0.006 0.000 0.971 88 D CA 2.471 56.480 54.000 0.015 0.000 0.867 88 D CB -0.158 40.643 40.800 0.002 0.000 0.929 88 D HN 1.751 nan 8.370 nan 0.000 0.492 89 G N -0.449 108.349 108.800 -0.003 0.000 2.631 89 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.504 89 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.504 89 G C -0.661 174.186 174.900 -0.087 0.000 1.306 89 G CA -0.627 44.462 45.100 -0.018 0.000 0.897 89 G HN 0.170 nan 8.290 nan 0.000 0.520 90 K N -1.073 119.230 120.400 -0.162 0.000 2.444 90 K HA 0.723 5.042 4.320 -0.003 0.000 0.252 90 K C -0.687 175.581 176.600 -0.554 0.000 0.993 90 K CA -0.914 55.133 56.287 -0.400 0.000 0.847 90 K CB 2.291 34.437 32.500 -0.590 0.000 1.340 90 K HN 0.456 nan 8.250 nan 0.000 0.446 91 I N 2.206 122.401 120.570 -0.625 0.000 2.406 91 I HA 0.379 4.547 4.170 -0.003 0.000 0.290 91 I C -1.161 174.572 176.117 -0.641 0.000 0.999 91 I CA -0.697 60.325 61.300 -0.464 0.000 1.124 91 I CB 0.877 38.739 38.000 -0.231 0.000 1.289 91 I HN 0.343 nan 8.210 nan 0.000 0.441 92 F N 5.235 125.134 119.950 -0.083 0.000 2.520 92 F HA 0.602 5.128 4.527 -0.001 0.000 0.322 92 F C -0.124 175.431 175.800 -0.407 0.000 1.103 92 F CA -0.964 56.875 58.000 -0.268 0.000 0.926 92 F CB 1.791 40.641 39.000 -0.251 0.000 1.154 92 F HN -0.043 nan 8.300 nan 0.000 0.453 93 V N 3.438 123.122 119.914 -0.383 0.000 2.513 93 V HA 0.538 4.657 4.120 -0.003 0.000 0.299 93 V C -0.825 174.929 176.094 -0.568 0.000 1.035 93 V CA -0.928 61.186 62.300 -0.311 0.000 0.889 93 V CB 1.626 33.364 31.823 -0.141 0.000 0.988 93 V HN 0.529 nan 8.190 nan 0.000 0.440 94 F N 1.121 121.107 119.950 0.061 0.000 2.576 94 F HA 0.484 5.010 4.527 -0.002 0.000 0.313 94 F C 0.019 175.835 175.800 0.027 0.000 1.078 94 F CA -0.916 57.108 58.000 0.041 0.000 0.921 94 F CB 1.571 40.590 39.000 0.032 0.000 1.232 94 F HN 0.436 nan 8.300 nan 0.000 0.459 95 D N 1.241 121.764 120.400 0.205 0.000 2.345 95 D HA 0.458 5.096 4.640 -0.003 0.000 0.247 95 D C -1.019 175.349 176.300 0.115 0.000 1.108 95 D CA 0.139 54.210 54.000 0.120 0.000 0.894 95 D CB 1.294 42.143 40.800 0.081 0.000 1.203 95 D HN 0.218 nan 8.370 nan 0.000 0.430 96 V N 3.036 122.997 119.914 0.077 0.000 2.495 96 V HA 0.558 4.677 4.120 -0.003 0.000 0.298 96 V C 1.111 177.226 176.094 0.035 0.000 1.031 96 V CA -0.400 61.933 62.300 0.054 0.000 0.871 96 V CB 1.172 33.023 31.823 0.047 0.000 0.988 96 V HN 0.747 nan 8.190 nan 0.000 0.432 97 A N 4.657 127.492 122.820 0.024 0.000 1.935 97 A HA 0.274 4.593 4.320 -0.003 0.000 0.214 97 A C 1.029 178.620 177.584 0.012 0.000 1.178 97 A CA 0.828 52.875 52.037 0.017 0.000 0.640 97 A CB 0.161 19.168 19.000 0.012 0.000 0.825 97 A HN 0.760 nan 8.150 nan 0.000 0.447 98 R N -2.071 118.435 120.500 0.010 0.000 2.707 98 R HA 0.589 4.927 4.340 -0.003 0.000 0.272 98 R C -2.111 174.194 176.300 0.007 0.000 1.011 98 R CA -0.535 55.569 56.100 0.007 0.000 0.893 98 R CB 2.590 32.892 30.300 0.003 0.000 1.233 98 R HN -0.000 nan 8.270 nan 0.000 0.464 99 V N 3.646 123.564 119.914 0.007 0.000 2.524 99 V HA 0.466 4.585 4.120 -0.003 0.000 0.297 99 V C -0.974 175.122 176.094 0.004 0.000 1.035 99 V CA -0.658 61.646 62.300 0.006 0.000 0.867 99 V CB 1.725 33.553 31.823 0.010 0.000 1.004 99 V HN 0.519 nan 8.190 nan 0.000 0.426 100 I N 4.180 124.751 120.570 0.002 0.000 2.433 100 I HA 0.527 4.695 4.170 -0.003 0.000 0.292 100 I C 0.231 176.349 176.117 0.001 0.000 1.001 100 I CA -0.450 60.850 61.300 0.001 0.000 1.119 100 I CB 1.748 39.748 38.000 -0.000 0.000 1.289 100 I HN 0.486 nan 8.210 nan 0.000 0.438 101 R N 5.722 126.223 120.500 0.001 0.000 2.210 101 R HA 0.383 4.721 4.340 -0.003 0.000 0.338 101 R C 0.725 177.025 176.300 0.000 0.000 1.062 101 R CA -0.148 55.953 56.100 0.001 0.000 0.902 101 R CB 0.458 30.759 30.300 0.002 0.000 1.050 101 R HN 0.745 nan 8.270 nan 0.000 0.461 102 I N 3.599 124.169 120.570 -0.000 0.000 2.226 102 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 102 I C 2.571 178.688 176.117 -0.001 0.000 1.100 102 I CA 1.187 62.486 61.300 -0.001 0.000 1.374 102 I CB -0.252 37.747 38.000 -0.002 0.000 1.057 102 I HN 0.681 nan 8.210 nan 0.000 0.413 103 R N 0.675 121.175 120.500 -0.000 0.000 2.105 103 R HA -0.187 4.152 4.340 -0.003 0.000 0.239 103 R C 2.031 178.331 176.300 -0.000 0.000 1.135 103 R CA 2.193 58.292 56.100 -0.000 0.000 0.967 103 R CB -0.164 30.137 30.300 0.000 0.000 0.861 103 R HN 0.507 nan 8.270 nan 0.000 0.442 104 T N -5.164 109.390 114.554 0.000 0.000 2.985 104 T HA 0.249 4.598 4.350 -0.003 0.000 0.254 104 T C 1.182 175.882 174.700 0.000 0.000 1.021 104 T CA 0.479 62.580 62.100 0.000 0.000 0.957 104 T CB 1.018 69.886 68.868 0.001 0.000 1.047 104 T HN 0.358 nan 8.240 nan 0.000 0.511 105 G N 1.504 110.304 108.800 -0.000 0.000 2.184 105 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.264 105 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.264 105 G C -0.232 174.668 174.900 0.000 0.000 0.975 105 G CA 0.167 45.267 45.100 -0.000 0.000 0.642 105 G HN 0.659 nan 8.290 nan 0.000 0.536 106 E N 0.928 121.128 120.200 0.001 0.000 2.283 106 E HA 0.419 4.767 4.350 -0.003 0.000 0.278 106 E C 0.202 176.803 176.600 0.002 0.000 1.027 106 E CA -0.316 56.084 56.400 0.001 0.000 0.843 106 E CB 0.819 30.520 29.700 0.001 0.000 1.062 106 E HN 0.532 nan 8.360 nan 0.000 0.401 107 E N 2.160 122.361 120.200 0.002 0.000 2.277 107 E HA 0.165 4.514 4.350 -0.003 0.000 0.274 107 E C -0.884 175.719 176.600 0.004 0.000 1.022 107 E CA -0.658 55.744 56.400 0.003 0.000 0.853 107 E CB 1.041 30.743 29.700 0.003 0.000 1.086 107 E HN 0.346 nan 8.360 nan 0.000 0.397 108 D N 1.018 121.421 120.400 0.005 0.000 2.253 108 D HA 0.067 4.705 4.640 -0.003 0.000 0.249 108 D C -0.517 175.787 176.300 0.007 0.000 1.049 108 D CA -0.353 53.651 54.000 0.006 0.000 0.929 108 D CB 0.819 41.624 40.800 0.007 0.000 1.176 108 D HN 0.249 nan 8.370 nan 0.000 0.437 109 D N 0.665 121.069 120.400 0.007 0.000 2.342 109 D HA 0.131 4.769 4.640 -0.003 0.000 0.260 109 D C 0.538 176.843 176.300 0.010 0.000 1.278 109 D CA -0.343 53.661 54.000 0.007 0.000 0.910 109 D CB 0.745 41.549 40.800 0.006 0.000 1.079 109 D HN 0.322 nan 8.370 nan 0.000 0.496 110 A N 3.595 126.422 122.820 0.011 0.000 2.259 110 A HA 0.072 4.391 4.320 -0.003 0.000 0.212 110 A C 1.790 179.383 177.584 0.016 0.000 1.178 110 A CA 1.248 53.294 52.037 0.014 0.000 0.734 110 A CB -0.116 18.893 19.000 0.015 0.000 0.774 110 A HN 0.589 nan 8.150 nan 0.000 0.481 111 A N -0.733 122.095 122.820 0.013 0.000 2.267 111 A HA 0.436 4.755 4.320 -0.003 0.000 0.213 111 A C 0.976 178.566 177.584 0.011 0.000 1.192 111 A CA -0.263 51.782 52.037 0.012 0.000 0.851 111 A CB -0.190 18.816 19.000 0.010 0.000 0.881 111 A HN 0.447 nan 8.150 nan 0.000 0.494 112 I N 0.000 120.576 120.570 0.011 0.000 2.984 112 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 112 I CA 0.000 61.305 61.300 0.009 0.000 1.566 112 I CB 0.000 38.005 38.000 0.008 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494