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 3ofc_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 51.950 52.037 -0.144 0.000 0.836 1 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 2 A N 1.278 124.187 122.820 0.149 0.000 2.506 2 A HA 0.530 4.850 4.320 0.000 0.000 0.320 2 A C 0.811 178.488 177.584 0.155 0.000 1.424 2 A CA -0.026 52.085 52.037 0.124 0.000 1.044 2 A CB -0.253 18.788 19.000 0.069 0.000 1.140 2 A HN 0.339 nan 8.150 nan 0.000 0.538 3 K N 1.377 121.867 120.400 0.150 0.000 2.360 3 K HA 0.009 4.329 4.320 0.000 0.000 0.201 3 K C 0.025 176.607 176.600 -0.029 0.000 1.046 3 K CA 1.044 57.353 56.287 0.037 0.000 0.940 3 K CB -0.041 32.479 32.500 0.033 0.000 0.748 3 K HN 0.674 nan 8.250 nan 0.000 0.465 4 I N 1.529 122.103 120.570 0.006 0.000 2.499 4 I HA 0.229 4.399 4.170 0.000 0.000 0.288 4 I C -0.973 175.148 176.117 0.007 0.000 1.048 4 I CA -0.921 60.378 61.300 -0.002 0.000 1.062 4 I CB 2.015 40.019 38.000 0.007 0.000 1.238 4 I HN 0.039 nan 8.210 nan 0.000 0.426 5 R N 4.379 124.880 120.500 0.002 0.000 2.626 5 R HA 0.706 5.046 4.340 0.000 0.000 0.274 5 R C 0.033 176.339 176.300 0.008 0.000 1.031 5 R CA -0.907 55.198 56.100 0.008 0.000 0.898 5 R CB 1.625 31.931 30.300 0.010 0.000 1.222 5 R HN 0.416 nan 8.270 nan 0.000 0.455 6 R N 0.887 121.394 120.500 0.010 0.000 3.335 6 R HA -0.227 4.113 4.340 0.000 0.000 0.641 6 R C -0.838 175.469 176.300 0.013 0.000 0.241 6 R CA 2.276 58.382 56.100 0.011 0.000 1.968 6 R CB -1.128 29.178 30.300 0.011 0.000 0.788 6 R HN 0.990 nan 8.270 nan 0.000 0.648 7 D N 1.713 122.122 120.400 0.014 0.000 2.520 7 D HA 0.199 4.839 4.640 0.000 0.000 0.243 7 D C -0.450 175.863 176.300 0.023 0.000 1.160 7 D CA 1.087 55.098 54.000 0.018 0.000 0.877 7 D CB -0.028 40.783 40.800 0.018 0.000 1.150 7 D HN 0.282 nan 8.370 nan 0.000 0.494 8 D N 1.223 121.642 120.400 0.032 0.000 2.087 8 D HA -0.030 4.610 4.640 0.000 0.000 0.161 8 D C -0.945 175.393 176.300 0.062 0.000 1.196 8 D CA -0.386 53.641 54.000 0.044 0.000 0.916 8 D CB 0.672 41.490 40.800 0.030 0.000 2.216 8 D HN 0.240 nan 8.370 nan 0.000 0.512 9 E N 2.193 122.449 120.200 0.093 0.000 2.292 9 E HA 0.322 4.672 4.350 0.000 0.000 0.265 9 E C -0.053 176.636 176.600 0.148 0.000 1.093 9 E CA -0.237 56.233 56.400 0.116 0.000 0.922 9 E CB 0.623 30.427 29.700 0.174 0.000 1.001 9 E HN 0.312 nan 8.360 nan 0.000 0.444 10 V N 2.691 122.656 119.914 0.085 0.000 3.019 10 V HA 0.634 4.754 4.120 0.000 0.000 0.317 10 V C -0.359 175.742 176.094 0.012 0.000 1.094 10 V CA -1.020 61.331 62.300 0.085 0.000 1.000 10 V CB 1.804 33.657 31.823 0.050 0.000 1.060 10 V HN 0.663 nan 8.190 nan 0.000 0.443 11 I N 2.317 122.894 120.570 0.012 0.000 2.493 11 I HA 0.592 4.762 4.170 0.000 0.000 0.298 11 I C -0.365 175.732 176.117 -0.033 0.000 0.998 11 I CA -0.925 60.328 61.300 -0.078 0.000 1.137 11 I CB 1.992 39.928 38.000 -0.107 0.000 1.310 11 I HN 0.655 nan 8.210 nan 0.000 0.445 12 V N 7.767 127.651 119.914 -0.050 0.000 2.715 12 V HA 0.039 4.159 4.120 0.000 0.000 0.299 12 V C 0.861 176.943 176.094 -0.020 0.000 1.054 12 V CA 0.248 62.530 62.300 -0.029 0.000 1.077 12 V CB 1.468 33.270 31.823 -0.034 0.000 0.972 12 V HN 0.736 nan 8.190 nan 0.000 0.484 13 L N 3.443 124.661 121.223 -0.008 0.000 2.575 13 L HA 0.234 4.574 4.340 0.000 0.000 0.228 13 L C 0.529 177.396 176.870 -0.005 0.000 1.075 13 L CA 0.480 55.319 54.840 -0.002 0.000 0.867 13 L CB 0.654 42.716 42.059 0.005 0.000 1.097 13 L HN 0.891 nan 8.230 nan 0.000 0.485 14 T N -2.391 112.159 114.554 -0.007 0.000 3.105 14 T HA 0.629 4.979 4.350 0.000 0.000 0.321 14 T C -0.182 174.513 174.700 -0.010 0.000 1.135 14 T CA -0.404 61.692 62.100 -0.007 0.000 1.053 14 T CB 1.746 70.612 68.868 -0.004 0.000 1.133 14 T HN 0.223 nan 8.240 nan 0.000 0.463 15 G N 2.544 111.338 108.800 -0.010 0.000 3.295 15 G HA2 0.094 4.054 3.960 0.000 0.000 0.686 15 G HA3 0.094 4.054 3.960 0.000 0.000 0.686 15 G C 0.287 175.179 174.900 -0.013 0.000 0.958 15 G CA 0.020 45.114 45.100 -0.011 0.000 0.787 15 G HN 1.019 nan 8.290 nan 0.000 0.523 16 K N 0.399 120.791 120.400 -0.013 0.000 10.341 16 K HA -0.257 4.063 4.320 0.000 0.000 0.518 16 K C 0.933 177.522 176.600 -0.018 0.000 0.380 16 K CA 2.500 58.778 56.287 -0.015 0.000 1.946 16 K CB -1.202 31.289 32.500 -0.015 0.000 0.755 16 K HN 0.679 nan 8.250 nan 0.000 1.155 17 D N 1.453 121.840 120.400 -0.021 0.000 2.587 17 D HA 0.099 4.739 4.640 0.000 0.000 0.233 17 D C 1.285 177.567 176.300 -0.030 0.000 1.213 17 D CA -0.119 53.865 54.000 -0.027 0.000 0.827 17 D CB 0.417 41.200 40.800 -0.028 0.000 1.006 17 D HN 0.158 nan 8.370 nan 0.000 0.490 18 K N 0.564 120.950 120.400 -0.024 0.000 2.113 18 K HA -0.230 4.090 4.320 0.000 0.000 0.224 18 K C 1.542 178.123 176.600 -0.032 0.000 0.975 18 K CA 2.028 58.301 56.287 -0.023 0.000 0.973 18 K CB -0.725 31.764 32.500 -0.019 0.000 0.867 18 K HN 0.364 nan 8.250 nan 0.000 0.470 19 G N 0.493 109.269 108.800 -0.040 0.000 3.233 19 G HA2 0.053 4.013 3.960 0.000 0.000 0.234 19 G HA3 0.053 4.013 3.960 0.000 0.000 0.234 19 G C 0.231 175.077 174.900 -0.090 0.000 1.137 19 G CA -0.248 44.818 45.100 -0.057 0.000 0.763 19 G HN 0.183 nan 8.290 nan 0.000 0.549 20 K N 0.243 120.595 120.400 -0.080 0.000 2.187 20 K HA 0.556 4.876 4.320 0.000 0.000 0.247 20 K C 0.527 177.045 176.600 -0.137 0.000 1.019 20 K CA 0.357 56.585 56.287 -0.098 0.000 0.893 20 K CB 0.509 32.968 32.500 -0.068 0.000 1.025 20 K HN 0.106 nan 8.250 nan 0.000 0.500 21 R N -1.104 119.303 120.500 -0.156 0.000 2.869 21 R HA 0.765 5.105 4.340 0.000 0.000 0.263 21 R C -0.953 175.280 176.300 -0.111 0.000 1.066 21 R CA -0.830 55.156 56.100 -0.190 0.000 0.960 21 R CB 2.346 32.430 30.300 -0.360 0.000 1.221 21 R HN 0.753 nan 8.270 nan 0.000 0.474 22 G N 0.450 109.202 108.800 -0.079 0.000 2.340 22 G HA2 0.071 4.031 3.960 0.000 0.000 0.300 22 G HA3 0.071 4.031 3.960 0.000 0.000 0.300 22 G C -1.815 173.081 174.900 -0.006 0.000 1.488 22 G CA -0.981 44.097 45.100 -0.037 0.000 0.878 22 G HN 0.373 nan 8.290 nan 0.000 0.618 23 K N 0.771 121.173 120.400 0.003 0.000 2.416 23 K HA 0.321 4.641 4.320 0.000 0.000 0.283 23 K C 0.340 176.946 176.600 0.009 0.000 1.037 23 K CA -0.365 55.931 56.287 0.014 0.000 0.995 23 K CB 0.717 33.225 32.500 0.013 0.000 0.938 23 K HN 0.257 nan 8.250 nan 0.000 0.475 24 V N 7.272 127.194 119.914 0.014 0.000 2.400 24 V HA -0.049 4.071 4.120 0.000 0.000 0.263 24 V C 1.396 177.495 176.094 0.008 0.000 1.026 24 V CA 0.220 62.526 62.300 0.010 0.000 1.077 24 V CB 0.501 32.331 31.823 0.013 0.000 1.054 24 V HN 0.769 nan 8.190 nan 0.000 0.477 25 K N 3.880 124.283 120.400 0.004 0.000 2.103 25 K HA -0.112 4.208 4.320 0.000 0.000 0.207 25 K C 0.669 177.271 176.600 0.004 0.000 1.048 25 K CA 1.405 57.695 56.287 0.004 0.000 0.930 25 K CB -0.305 32.196 32.500 0.001 0.000 0.716 25 K HN 1.055 nan 8.250 nan 0.000 0.444 26 N N -3.482 115.221 118.700 0.004 0.000 4.451 26 N HA 0.041 4.782 4.740 0.000 0.000 0.195 26 N C -1.424 174.089 175.510 0.004 0.000 1.087 26 N CA -0.520 52.533 53.050 0.005 0.000 1.025 26 N CB 0.914 39.404 38.487 0.004 0.000 1.603 26 N HN -0.213 nan 8.380 nan 0.000 0.631 27 V N 1.781 121.698 119.914 0.006 0.000 2.973 27 V HA 0.760 4.880 4.120 0.000 0.000 0.314 27 V C -0.842 175.254 176.094 0.005 0.000 1.066 27 V CA -0.488 61.815 62.300 0.006 0.000 1.021 27 V CB 1.314 33.142 31.823 0.008 0.000 1.076 27 V HN 0.704 nan 8.190 nan 0.000 0.462 28 L N 3.201 124.426 121.223 0.004 0.000 2.434 28 L HA 0.418 4.758 4.340 0.000 0.000 0.260 28 L C 1.171 178.043 176.870 0.003 0.000 0.983 28 L CA -0.316 54.525 54.840 0.003 0.000 0.820 28 L CB 2.433 44.493 42.059 0.001 0.000 1.361 28 L HN 0.778 nan 8.230 nan 0.000 0.410 29 S N -1.084 114.617 115.700 0.002 0.000 2.420 29 S HA -0.191 4.279 4.470 0.000 0.000 0.237 29 S C 1.560 176.160 174.600 0.001 0.000 1.023 29 S CA 1.594 59.795 58.200 0.002 0.000 0.991 29 S CB -0.397 62.803 63.200 0.001 0.000 0.792 29 S HN 0.691 nan 8.310 nan 0.000 0.488 30 S N 1.037 116.738 115.700 0.000 0.000 2.469 30 S HA 0.252 4.722 4.470 0.000 0.000 0.238 30 S C 1.827 176.428 174.600 0.000 0.000 0.998 30 S CA 0.826 59.026 58.200 -0.000 0.000 0.957 30 S CB -0.659 62.540 63.200 -0.001 0.000 0.764 30 S HN 1.087 nan 8.310 nan 0.000 0.514 31 G N 0.625 109.426 108.800 0.002 0.000 2.213 31 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 31 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 31 G C -0.068 174.834 174.900 0.003 0.000 0.992 31 G CA -0.136 44.965 45.100 0.003 0.000 0.632 31 G HN 0.481 nan 8.290 nan 0.000 0.511 32 K N 0.485 120.886 120.400 0.001 0.000 2.118 32 K HA 0.684 5.004 4.320 0.000 0.000 0.267 32 K C 0.527 177.127 176.600 0.001 0.000 0.991 32 K CA -0.198 56.089 56.287 0.000 0.000 0.916 32 K CB 2.398 34.897 32.500 -0.002 0.000 1.041 32 K HN 0.570 nan 8.250 nan 0.000 0.455 33 V N -1.030 118.884 119.914 0.001 0.000 3.158 33 V HA 0.608 4.728 4.120 0.000 0.000 0.315 33 V C -0.416 175.678 176.094 -0.001 0.000 1.148 33 V CA -1.036 61.265 62.300 0.001 0.000 1.042 33 V CB 1.608 33.433 31.823 0.003 0.000 1.101 33 V HN 0.608 nan 8.190 nan 0.000 0.448 34 I N 1.671 122.241 120.570 -0.001 0.000 2.493 34 I HA 0.401 4.571 4.170 0.000 0.000 0.279 34 I C -0.916 175.199 176.117 -0.003 0.000 1.045 34 I CA -0.476 60.822 61.300 -0.003 0.000 1.106 34 I CB 1.766 39.764 38.000 -0.003 0.000 1.216 34 I HN 0.404 nan 8.210 nan 0.000 0.459 35 V N 5.499 125.409 119.914 -0.006 0.000 2.481 35 V HA 0.188 4.308 4.120 0.000 0.000 0.286 35 V C 0.461 176.549 176.094 -0.010 0.000 1.042 35 V CA -0.769 61.527 62.300 -0.007 0.000 0.928 35 V CB 1.666 33.483 31.823 -0.010 0.000 0.986 35 V HN 0.810 nan 8.190 nan 0.000 0.462 36 E N 3.321 123.516 120.200 -0.009 0.000 2.384 36 E HA 0.369 4.719 4.350 0.000 0.000 0.266 36 E C 0.973 177.563 176.600 -0.016 0.000 1.012 36 E CA 0.281 56.675 56.400 -0.011 0.000 0.901 36 E CB 0.542 30.238 29.700 -0.007 0.000 0.967 36 E HN 1.143 nan 8.360 nan 0.000 0.435 37 G N 3.506 112.297 108.800 -0.016 0.000 2.153 37 G HA2 -0.242 3.719 3.960 0.000 0.000 0.252 37 G HA3 -0.242 3.719 3.960 0.000 0.000 0.252 37 G C 0.353 175.240 174.900 -0.022 0.000 0.994 37 G CA 0.417 45.505 45.100 -0.019 0.000 0.698 37 G HN 0.473 nan 8.290 nan 0.000 0.521 38 I N 0.389 120.947 120.570 -0.021 0.000 5.843 38 I HA 0.185 4.355 4.170 0.000 0.000 0.225 38 I C 1.349 177.454 176.117 -0.021 0.000 0.899 38 I CA 0.090 61.377 61.300 -0.023 0.000 1.640 38 I CB -1.206 36.781 38.000 -0.022 0.000 1.397 38 I HN 0.131 nan 8.210 nan 0.000 0.452 39 N N 2.134 120.822 118.700 -0.019 0.000 2.671 39 N HA 0.155 4.895 4.740 0.000 0.000 0.274 39 N C -0.659 174.839 175.510 -0.020 0.000 1.188 39 N CA 0.180 53.219 53.050 -0.019 0.000 1.065 39 N CB -0.746 37.731 38.487 -0.017 0.000 1.415 39 N HN 0.212 nan 8.380 nan 0.000 0.511 40 L N 1.924 123.134 121.223 -0.021 0.000 2.395 40 L HA 0.442 4.782 4.340 0.000 0.000 0.269 40 L C -0.013 176.841 176.870 -0.028 0.000 1.133 40 L CA -0.694 54.133 54.840 -0.022 0.000 0.812 40 L CB 0.920 42.967 42.059 -0.020 0.000 1.125 40 L HN 0.194 nan 8.230 nan 0.000 0.452 41 V N 0.010 119.905 119.914 -0.033 0.000 3.048 41 V HA 0.479 4.599 4.120 0.000 0.000 0.303 41 V C -1.101 174.959 176.094 -0.056 0.000 1.214 41 V CA -1.190 61.082 62.300 -0.047 0.000 0.984 41 V CB 1.992 33.782 31.823 -0.054 0.000 1.054 41 V HN 0.540 nan 8.190 nan 0.000 0.430 42 K N 2.484 122.837 120.400 -0.078 0.000 2.356 42 K HA 0.461 4.781 4.320 0.000 0.000 0.243 42 K C -0.092 176.407 176.600 -0.168 0.000 1.072 42 K CA -0.264 55.975 56.287 -0.081 0.000 1.014 42 K CB 0.823 33.296 32.500 -0.046 0.000 1.523 42 K HN 0.642 nan 8.250 nan 0.000 0.455 43 K N 0.702 121.023 120.400 -0.132 0.000 2.336 43 K HA 0.027 4.347 4.320 0.000 0.000 0.262 43 K C -0.021 176.501 176.600 -0.130 0.000 0.992 43 K CA 0.138 56.325 56.287 -0.165 0.000 0.927 43 K CB 0.368 32.827 32.500 -0.069 0.000 0.956 43 K HN 0.653 nan 8.250 nan 0.000 0.495 44 H N 1.022 120.091 119.070 -0.001 0.000 2.568 44 H HA 0.031 4.587 4.556 0.000 0.000 0.302 44 H C -0.056 175.272 175.328 -0.001 0.000 1.065 44 H CA -0.307 55.740 56.048 -0.001 0.000 1.140 44 H CB 0.275 30.037 29.762 -0.001 0.000 1.474 44 H HN 0.483 nan 8.280 nan 0.000 0.545 45 Q N 2.619 122.469 119.800 0.083 0.000 3.744 45 Q HA -0.204 4.136 4.340 0.000 0.000 0.396 45 Q C -0.107 175.924 176.000 0.052 0.000 1.057 45 Q CA 0.756 56.588 55.803 0.050 0.000 1.174 45 Q CB 0.376 29.132 28.738 0.030 0.000 1.205 45 Q HN 0.426 nan 8.270 nan 0.000 0.535 46 K N 6.469 126.894 120.400 0.041 0.000 2.258 46 K HA 0.292 4.612 4.320 0.000 0.000 0.284 46 K C -2.048 174.564 176.600 0.020 0.000 1.051 46 K CA -1.632 54.674 56.287 0.031 0.000 0.923 46 K CB 0.692 33.209 32.500 0.027 0.000 1.046 46 K HN 0.457 nan 8.250 nan 0.000 0.474 47 P HA -0.106 nan 4.420 nan 0.000 0.267 47 P C -0.885 176.420 177.300 0.008 0.000 1.201 47 P CA -0.208 62.898 63.100 0.010 0.000 0.775 47 P CB 0.698 32.402 31.700 0.007 0.000 0.854 48 V N 3.384 123.303 119.914 0.007 0.000 2.532 48 V HA 0.221 4.341 4.120 0.000 0.000 0.294 48 V C -1.904 174.193 176.094 0.004 0.000 1.036 48 V CA -2.069 60.234 62.300 0.006 0.000 0.876 48 V CB 1.760 33.587 31.823 0.006 0.000 1.012 48 V HN 0.278 nan 8.190 nan 0.000 0.432 49 P HA -0.120 nan 4.420 nan 0.000 0.218 49 P C 0.609 177.911 177.300 0.003 0.000 1.154 49 P CA 1.860 64.961 63.100 0.003 0.000 0.872 49 P CB 0.088 31.789 31.700 0.002 0.000 0.790 50 A N 0.549 123.370 122.820 0.003 0.000 2.655 50 A HA 0.216 4.536 4.320 0.000 0.000 0.297 50 A C 0.019 177.605 177.584 0.003 0.000 1.461 50 A CA -0.101 51.938 52.037 0.003 0.000 1.146 50 A CB -1.619 17.383 19.000 0.003 0.000 1.108 50 A HN 0.185 nan 8.150 nan 0.000 0.550 51 L N 1.521 122.745 121.223 0.003 0.000 2.470 51 L HA -0.272 4.068 4.340 0.000 0.000 0.463 51 L C 0.487 177.359 176.870 0.004 0.000 1.003 51 L CA 0.747 55.589 54.840 0.003 0.000 1.235 51 L CB -0.895 41.166 42.059 0.003 0.000 0.936 51 L HN 1.082 nan 8.230 nan 0.000 0.512 52 N N 1.286 119.988 118.700 0.004 0.000 2.846 52 N HA -0.155 4.585 4.740 0.000 0.000 0.249 52 N C 0.588 176.102 175.510 0.005 0.000 1.090 52 N CA 0.767 53.819 53.050 0.005 0.000 0.674 52 N CB -0.221 38.269 38.487 0.005 0.000 0.938 52 N HN 0.782 nan 8.380 nan 0.000 0.559 53 Q N -1.188 118.615 119.800 0.005 0.000 2.201 53 Q HA 0.160 4.500 4.340 0.000 0.000 0.217 53 Q C -1.620 174.383 176.000 0.005 0.000 0.860 53 Q CA -0.453 55.353 55.803 0.005 0.000 0.984 53 Q CB 0.243 28.983 28.738 0.003 0.000 1.095 53 Q HN 0.444 nan 8.270 nan 0.000 0.477 54 P HA 0.064 nan 4.420 nan 0.000 0.216 54 P C 0.776 178.081 177.300 0.008 0.000 1.156 54 P CA 1.525 64.629 63.100 0.006 0.000 0.855 54 P CB 0.097 31.801 31.700 0.007 0.000 0.786 55 G N -0.562 108.244 108.800 0.011 0.000 2.725 55 G HA2 0.337 4.297 3.960 0.000 0.000 0.220 55 G HA3 0.337 4.297 3.960 0.000 0.000 0.220 55 G C -0.168 174.745 174.900 0.021 0.000 1.357 55 G CA -0.088 45.023 45.100 0.017 0.000 0.866 55 G HN 0.774 nan 8.290 nan 0.000 0.548 56 G N -1.858 106.962 108.800 0.034 0.000 2.348 56 G HA2 0.463 4.423 3.960 0.000 0.000 0.606 56 G HA3 0.463 4.423 3.960 0.000 0.000 0.606 56 G C -0.297 174.643 174.900 0.066 0.000 1.466 56 G CA -0.170 44.954 45.100 0.041 0.000 0.950 56 G HN 1.446 nan 8.290 nan 0.000 0.657 57 I N 0.060 120.681 120.570 0.086 0.000 2.752 57 I HA 0.251 4.421 4.170 0.000 0.000 0.287 57 I C 0.392 176.533 176.117 0.040 0.000 1.188 57 I CA 0.190 61.549 61.300 0.097 0.000 1.427 57 I CB 0.928 38.995 38.000 0.111 0.000 1.365 57 I HN 0.271 nan 8.210 nan 0.000 0.585 58 V N 6.478 126.400 119.914 0.014 0.000 2.419 58 V HA 0.158 4.278 4.120 0.000 0.000 0.287 58 V C -0.015 176.070 176.094 -0.015 0.000 1.017 58 V CA -0.690 61.610 62.300 0.000 0.000 0.844 58 V CB 1.454 33.276 31.823 -0.002 0.000 1.011 58 V HN 0.677 nan 8.190 nan 0.000 0.429 59 E N 4.090 124.284 120.200 -0.010 0.000 1.932 59 E HA 0.376 4.726 4.350 0.000 0.000 0.275 59 E C -0.424 176.167 176.600 -0.015 0.000 1.159 59 E CA -0.189 56.201 56.400 -0.016 0.000 0.905 59 E CB 0.525 30.219 29.700 -0.010 0.000 1.059 59 E HN 0.466 nan 8.360 nan 0.000 0.400 60 K N 2.286 122.674 120.400 -0.020 0.000 2.480 60 K HA 0.222 4.542 4.320 0.000 0.000 0.258 60 K C -0.945 175.644 176.600 -0.018 0.000 0.990 60 K CA -0.776 55.501 56.287 -0.016 0.000 0.857 60 K CB 1.091 33.583 32.500 -0.014 0.000 1.384 60 K HN 0.279 nan 8.250 nan 0.000 0.446 61 E N 0.826 121.017 120.200 -0.015 0.000 2.418 61 E HA 0.351 4.701 4.350 0.000 0.000 0.261 61 E C -0.699 175.891 176.600 -0.016 0.000 1.070 61 E CA -0.162 56.229 56.400 -0.015 0.000 0.931 61 E CB 0.645 30.339 29.700 -0.011 0.000 0.954 61 E HN 0.506 nan 8.360 nan 0.000 0.439 62 A N 0.940 123.750 122.820 -0.016 0.000 2.408 62 A HA 0.571 4.891 4.320 0.000 0.000 0.295 62 A C -0.261 177.316 177.584 -0.013 0.000 1.040 62 A CA -0.313 51.715 52.037 -0.016 0.000 0.707 62 A CB 1.420 20.408 19.000 -0.020 0.000 1.235 62 A HN 0.688 nan 8.150 nan 0.000 0.418 63 A N 1.871 124.685 122.820 -0.010 0.000 2.577 63 A HA 0.485 4.805 4.320 0.000 0.000 0.233 63 A C 0.227 177.806 177.584 -0.008 0.000 1.076 63 A CA 0.732 52.764 52.037 -0.008 0.000 0.767 63 A CB 0.048 19.044 19.000 -0.006 0.000 1.017 63 A HN 1.791 nan 8.150 nan 0.000 0.511 64 I N 0.137 120.703 120.570 -0.006 0.000 2.722 64 I HA 0.164 4.334 4.170 0.000 0.000 0.292 64 I C -0.899 175.216 176.117 -0.004 0.000 1.267 64 I CA -0.717 60.579 61.300 -0.006 0.000 1.036 64 I CB 1.765 39.760 38.000 -0.008 0.000 1.281 64 I HN 0.695 nan 8.210 nan 0.000 0.423 65 Q N 4.685 124.483 119.800 -0.003 0.000 2.269 65 Q HA -0.017 4.323 4.340 0.000 0.000 0.300 65 Q C 0.918 176.918 176.000 0.001 0.000 1.070 65 Q CA 0.399 56.201 55.803 -0.001 0.000 0.957 65 Q CB 1.406 30.143 28.738 -0.001 0.000 1.131 65 Q HN 0.703 nan 8.270 nan 0.000 0.377 66 V N 3.357 123.272 119.914 0.003 0.000 2.594 66 V HA -0.231 3.889 4.120 0.000 0.000 0.253 66 V C 2.135 178.233 176.094 0.006 0.000 1.069 66 V CA 2.297 64.600 62.300 0.005 0.000 1.082 66 V CB -0.192 31.636 31.823 0.008 0.000 0.680 66 V HN 0.912 nan 8.190 nan 0.000 0.469 67 S N 0.601 116.304 115.700 0.005 0.000 2.537 67 S HA -0.124 4.346 4.470 0.000 0.000 0.240 67 S C 1.319 175.922 174.600 0.005 0.000 0.981 67 S CA 1.524 59.727 58.200 0.006 0.000 0.948 67 S CB -0.545 62.658 63.200 0.004 0.000 0.759 67 S HN 0.743 nan 8.310 nan 0.000 0.531 68 N N 0.947 119.649 118.700 0.004 0.000 2.214 68 N HA 0.213 4.953 4.740 0.000 0.000 0.214 68 N C -0.265 175.247 175.510 0.002 0.000 1.132 68 N CA 0.386 53.437 53.050 0.002 0.000 0.856 68 N CB 1.341 39.827 38.487 -0.002 0.000 1.020 68 N HN 0.499 nan 8.380 nan 0.000 0.509 69 V N -2.973 116.945 119.914 0.007 0.000 3.001 69 V HA 1.014 5.134 4.120 0.000 0.000 0.314 69 V C -0.580 175.527 176.094 0.023 0.000 1.099 69 V CA -1.282 61.025 62.300 0.012 0.000 0.989 69 V CB 1.728 33.556 31.823 0.009 0.000 1.040 69 V HN -0.014 nan 8.190 nan 0.000 0.434 70 A N 3.116 125.959 122.820 0.038 0.000 2.423 70 A HA 0.907 5.227 4.320 0.000 0.000 0.304 70 A C -0.147 177.493 177.584 0.093 0.000 1.104 70 A CA -0.960 51.110 52.037 0.056 0.000 0.757 70 A CB 1.363 20.399 19.000 0.060 0.000 1.313 70 A HN 1.643 nan 8.150 nan 0.000 0.423 71 I N -1.357 119.278 120.570 0.108 0.000 2.813 71 I HA 0.347 4.517 4.170 0.000 0.000 0.287 71 I C -0.366 175.901 176.117 0.250 0.000 1.196 71 I CA -0.075 61.329 61.300 0.173 0.000 1.421 71 I CB 0.194 38.312 38.000 0.198 0.000 1.365 71 I HN 0.481 nan 8.210 nan 0.000 0.591 72 F N 5.070 125.063 119.950 0.071 0.000 2.411 72 F HA 0.303 4.830 4.527 0.000 0.000 0.355 72 F C 1.057 176.819 175.800 -0.063 0.000 1.117 72 F CA -0.920 57.082 58.000 0.003 0.000 1.139 72 F CB 0.768 39.765 39.000 -0.006 0.000 1.120 72 F HN 0.641 nan 8.300 nan 0.000 0.493 73 N N 4.551 122.801 118.700 -0.750 0.000 2.120 73 N HA -0.098 4.642 4.740 0.000 0.000 0.188 73 N C 1.458 176.364 175.510 -1.006 0.000 1.024 73 N CA 1.957 54.374 53.050 -1.054 0.000 0.852 73 N CB -0.006 37.941 38.487 -0.899 0.000 1.003 73 N HN 0.864 nan 8.380 nan 0.000 0.424 74 A N -2.025 119.904 122.820 -1.486 0.000 3.420 74 A HA -0.267 4.053 4.320 0.000 0.000 0.269 74 A C 1.477 178.797 177.584 -0.441 0.000 1.122 74 A CA 1.907 53.371 52.037 -0.956 0.000 1.023 74 A CB -2.345 16.394 19.000 -0.435 0.000 1.099 74 A HN 0.616 nan 8.150 nan 0.000 0.860 75 A N -2.202 120.348 122.820 -0.450 0.000 2.138 75 A HA 0.448 4.768 4.320 0.000 0.000 0.203 75 A C 1.849 179.289 177.584 -0.240 0.000 1.286 75 A CA 1.797 53.674 52.037 -0.267 0.000 0.929 75 A CB -0.124 18.734 19.000 -0.237 0.000 0.975 75 A HN 1.644 nan 8.150 nan 0.000 0.480 76 T N -5.611 108.748 114.554 -0.324 0.000 2.959 76 T HA 0.422 4.772 4.350 0.000 0.000 0.254 76 T C 1.335 175.910 174.700 -0.209 0.000 1.003 76 T CA 1.195 63.157 62.100 -0.229 0.000 0.950 76 T CB 0.400 69.132 68.868 -0.226 0.000 1.090 76 T HN 1.715 nan 8.240 nan 0.000 0.503 77 G N 1.081 109.665 108.800 -0.360 0.000 2.137 77 G HA2 -0.193 3.767 3.960 0.000 0.000 0.237 77 G HA3 -0.193 3.767 3.960 0.000 0.000 0.237 77 G C -0.190 174.785 174.900 0.126 0.000 1.002 77 G CA 0.459 45.452 45.100 -0.179 0.000 0.702 77 G HN 0.844 nan 8.290 nan 0.000 0.515 78 K N -1.153 119.225 120.400 -0.037 0.000 2.556 78 K HA 0.740 5.060 4.320 0.000 0.000 0.289 78 K C 0.616 177.272 176.600 0.093 0.000 1.040 78 K CA -0.356 56.043 56.287 0.186 0.000 0.894 78 K CB 1.001 33.562 32.500 0.102 0.000 1.547 78 K HN 1.032 nan 8.250 nan 0.000 0.417 79 A N 0.686 123.589 122.820 0.138 0.000 2.583 79 A HA 0.012 4.332 4.320 0.000 0.000 0.231 79 A C -0.029 177.579 177.584 0.041 0.000 1.065 79 A CA 1.079 53.177 52.037 0.101 0.000 0.760 79 A CB -0.002 19.043 19.000 0.075 0.000 1.001 79 A HN 0.782 nan 8.150 nan 0.000 0.509 80 D N -0.846 119.590 120.400 0.061 0.000 2.123 80 D HA 0.145 4.785 4.640 0.000 0.000 0.323 80 D C -0.142 176.190 176.300 0.054 0.000 1.075 80 D CA 0.420 54.459 54.000 0.063 0.000 0.892 80 D CB 0.188 41.055 40.800 0.111 0.000 1.716 80 D HN 0.700 nan 8.370 nan 0.000 0.531 81 R N -0.771 119.748 120.500 0.033 0.000 3.337 81 R HA -0.131 4.209 4.340 0.000 0.000 0.490 81 R C 0.122 176.337 176.300 -0.143 0.000 0.830 81 R CA 0.289 56.366 56.100 -0.037 0.000 1.485 81 R CB -1.044 29.236 30.300 -0.033 0.000 2.108 81 R HN -0.019 nan 8.270 nan 0.000 0.519 82 V N 0.737 120.501 119.914 -0.250 0.000 2.721 82 V HA 0.267 4.387 4.120 0.000 0.000 0.236 82 V C 1.202 176.764 176.094 -0.888 0.000 1.116 82 V CA 1.535 63.542 62.300 -0.489 0.000 1.148 82 V CB -0.162 31.404 31.823 -0.427 0.000 0.886 82 V HN 1.255 nan 8.190 nan 0.000 0.490 83 G N 0.080 108.477 108.800 -0.671 0.000 2.901 83 G HA2 -0.194 3.766 3.960 0.000 0.000 0.654 83 G HA3 -0.194 3.766 3.960 0.000 0.000 0.654 83 G C -0.863 173.563 174.900 -0.790 0.000 1.550 83 G CA -0.017 44.640 45.100 -0.738 0.000 0.978 83 G HN 0.236 nan 8.290 nan 0.000 0.566 84 F N -0.275 119.702 119.950 0.045 0.000 2.664 84 F HA 0.910 5.437 4.527 0.000 0.000 0.329 84 F C 0.649 176.641 175.800 0.320 0.000 1.090 84 F CA -0.086 58.028 58.000 0.190 0.000 0.978 84 F CB 1.790 40.826 39.000 0.059 0.000 1.378 84 F HN 1.115 nan 8.300 nan 0.000 0.495 85 R N 0.547 121.286 120.500 0.399 0.000 1.168 85 R HA -0.183 4.157 4.340 0.000 0.000 0.418 85 R C -1.348 175.037 176.300 0.141 0.000 1.353 85 R CA 0.194 56.438 56.100 0.239 0.000 1.272 85 R CB -1.497 28.916 30.300 0.189 0.000 3.598 85 R HN 0.707 nan 8.270 nan 0.000 0.493 86 F N 2.297 122.274 119.950 0.044 0.000 2.422 86 F HA 0.224 4.751 4.527 0.000 0.000 0.235 86 F C 1.689 177.477 175.800 -0.020 0.000 1.125 86 F CA 0.902 58.891 58.000 -0.018 0.000 0.977 86 F CB 0.251 39.247 39.000 -0.007 0.000 1.085 86 F HN 0.801 nan 8.300 nan 0.000 0.635 87 E N -1.974 118.366 120.200 0.233 0.000 1.845 87 E HA 0.026 4.376 4.350 0.000 0.000 0.211 87 E C 0.480 177.085 176.600 0.009 0.000 1.033 87 E CA 0.216 56.654 56.400 0.063 0.000 1.310 87 E CB -0.482 29.210 29.700 -0.013 0.000 4.050 87 E HN 0.200 nan 8.360 nan 0.000 0.920 88 D N 1.199 121.583 120.400 -0.026 0.000 1.538 88 D HA 0.042 4.682 4.640 0.000 0.000 0.320 88 D C 1.502 177.805 176.300 0.004 0.000 1.219 88 D CA 2.616 56.592 54.000 -0.040 0.000 1.029 88 D CB -0.327 40.439 40.800 -0.056 0.000 1.823 88 D HN 0.247 nan 8.370 nan 0.000 0.612 89 G N -1.578 107.234 108.800 0.020 0.000 3.146 89 G HA2 0.139 4.099 3.960 0.000 0.000 0.238 89 G HA3 0.139 4.099 3.960 0.000 0.000 0.238 89 G C -0.102 174.828 174.900 0.050 0.000 1.022 89 G CA -0.299 44.818 45.100 0.029 0.000 0.880 89 G HN 0.086 nan 8.290 nan 0.000 0.533 90 K N 0.717 121.160 120.400 0.071 0.000 2.098 90 K HA 0.411 4.731 4.320 0.000 0.000 0.258 90 K C 0.382 177.064 176.600 0.135 0.000 0.973 90 K CA -0.722 55.621 56.287 0.094 0.000 0.898 90 K CB 2.707 35.264 32.500 0.096 0.000 1.057 90 K HN 0.001 nan 8.250 nan 0.000 0.447 91 K N 0.430 120.912 120.400 0.138 0.000 1.975 91 K HA -0.017 4.303 4.320 0.000 0.000 0.210 91 K C -0.315 176.407 176.600 0.203 0.000 1.041 91 K CA 0.711 57.110 56.287 0.186 0.000 0.942 91 K CB 0.084 32.709 32.500 0.208 0.000 0.729 91 K HN 0.306 nan 8.250 nan 0.000 0.439 92 V N 1.038 121.039 119.914 0.145 0.000 3.401 92 V HA -0.228 3.892 4.120 0.000 0.000 0.488 92 V C -0.332 175.692 176.094 -0.118 0.000 0.682 92 V CA 0.333 62.648 62.300 0.025 0.000 2.033 92 V CB -0.343 31.520 31.823 0.066 0.000 2.477 92 V HN 0.487 nan 8.190 nan 0.000 0.503 93 R N 3.656 123.978 120.500 -0.297 0.000 2.519 93 R HA 0.916 5.256 4.340 0.000 0.000 0.244 93 R C -0.486 175.600 176.300 -0.356 0.000 1.241 93 R CA 0.248 56.014 56.100 -0.557 0.000 1.120 93 R CB 0.691 30.613 30.300 -0.629 0.000 1.333 93 R HN 1.041 nan 8.270 nan 0.000 0.587 94 F N -2.111 117.484 119.950 -0.591 0.000 2.637 94 F HA 0.295 4.822 4.527 0.000 0.000 0.316 94 F C -1.478 174.074 175.800 -0.413 0.000 1.023 94 F CA -1.512 56.163 58.000 -0.541 0.000 1.071 94 F CB -0.264 38.490 39.000 -0.411 0.000 1.319 94 F HN 0.266 nan 8.300 nan 0.000 0.541 95 F N 3.896 123.790 119.950 -0.093 0.000 2.635 95 F HA 0.173 4.700 4.527 0.000 0.000 0.379 95 F C 1.251 177.054 175.800 0.005 0.000 1.094 95 F CA 0.013 57.948 58.000 -0.108 0.000 1.300 95 F CB 0.313 39.277 39.000 -0.060 0.000 1.035 95 F HN 0.390 nan 8.300 nan 0.000 0.581 96 K N 0.974 121.431 120.400 0.095 0.000 2.233 96 K HA 0.144 4.464 4.320 0.000 0.000 0.239 96 K C 0.593 177.286 176.600 0.155 0.000 1.064 96 K CA 0.281 56.655 56.287 0.146 0.000 0.884 96 K CB 0.031 32.561 32.500 0.051 0.000 1.166 96 K HN 0.789 nan 8.250 nan 0.000 0.512 97 S N 1.064 116.833 115.700 0.115 0.000 3.436 97 S HA -0.247 4.223 4.470 0.000 0.000 0.393 97 S C 0.348 174.988 174.600 0.065 0.000 0.914 97 S CA 1.120 59.361 58.200 0.067 0.000 1.317 97 S CB -1.852 61.367 63.200 0.032 0.000 0.920 97 S HN 0.949 nan 8.310 nan 0.000 0.564 98 N N -1.963 116.788 118.700 0.085 0.000 2.480 98 N HA -0.193 4.547 4.740 0.000 0.000 0.146 98 N C 0.428 175.995 175.510 0.095 0.000 1.658 98 N CA 1.298 54.389 53.050 0.067 0.000 3.267 98 N CB -1.432 37.076 38.487 0.034 0.000 1.500 98 N HN 1.558 nan 8.380 nan 0.000 1.125 99 S N 0.084 115.885 115.700 0.168 0.000 3.382 99 S HA -0.245 4.225 4.470 0.000 0.000 0.293 99 S C 0.691 175.336 174.600 0.075 0.000 1.262 99 S CA 1.618 59.891 58.200 0.122 0.000 0.969 99 S CB -1.700 61.480 63.200 -0.034 0.000 1.136 99 S HN 0.702 nan 8.310 nan 0.000 0.635 100 E N 0.381 120.691 120.200 0.183 0.000 2.204 100 E HA -0.048 4.302 4.350 0.000 0.000 0.195 100 E C 0.131 176.758 176.600 0.046 0.000 0.990 100 E CA 1.340 57.830 56.400 0.150 0.000 0.821 100 E CB 0.016 29.869 29.700 0.256 0.000 0.750 100 E HN 0.647 nan 8.360 nan 0.000 0.477 101 T N 0.407 114.935 114.554 -0.043 0.000 0.544 101 T HA -0.185 4.165 4.350 0.000 0.000 0.774 101 T C -0.378 174.179 174.700 -0.239 0.000 0.992 101 T CA 0.733 62.673 62.100 -0.266 0.000 4.075 101 T CB -0.675 67.853 68.868 -0.565 0.000 2.302 101 T HN 0.447 nan 8.240 nan 0.000 0.398 102 I N 0.000 120.351 120.570 -0.366 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.118 61.300 -0.302 0.000 1.566 102 I CB 0.000 37.653 38.000 -0.578 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494