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 2ieq_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAINNIVASF SSVNDAITQT AEAIHTVTIA LNKIQDVVNQ QGSALNHLTS DATA SEQUENCE QLXXXXXXXX XXXXXXXXXT YLNLSSELKQ LEAKTASLFQ TTVELQGLID DATA SEQUENCE QINST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 A N 4.070 126.894 122.820 0.006 0.000 1.877 2 A HA -0.126 4.194 4.320 0.000 0.000 0.216 2 A C 1.701 179.292 177.584 0.013 0.000 1.186 2 A CA 1.623 53.664 52.037 0.006 0.000 0.620 2 A CB -0.506 18.498 19.000 0.007 0.000 0.822 2 A HN 0.748 nan 8.150 nan 0.000 0.443 3 I N -0.325 120.258 120.570 0.021 0.000 2.315 3 I HA -0.221 3.949 4.170 0.000 0.000 0.248 3 I C 1.671 177.810 176.117 0.038 0.000 1.117 3 I CA 1.392 62.712 61.300 0.034 0.000 1.404 3 I CB -0.312 37.709 38.000 0.034 0.000 1.071 3 I HN 0.299 nan 8.210 nan 0.000 0.419 4 N N 1.639 120.355 118.700 0.026 0.000 2.149 4 N HA -0.186 4.554 4.740 0.000 0.000 0.188 4 N C 1.445 176.968 175.510 0.022 0.000 1.019 4 N CA 1.228 54.293 53.050 0.026 0.000 0.857 4 N CB -0.693 37.804 38.487 0.017 0.000 0.997 4 N HN 0.435 nan 8.380 nan 0.000 0.426 5 N N 0.963 119.669 118.700 0.010 0.000 2.188 5 N HA 0.014 4.754 4.740 0.000 0.000 0.184 5 N C 1.898 177.397 175.510 -0.018 0.000 1.018 5 N CA 0.396 53.442 53.050 -0.007 0.000 0.858 5 N CB -0.095 38.382 38.487 -0.016 0.000 0.989 5 N HN 0.310 nan 8.380 nan 0.000 0.426 6 I N 0.632 121.201 120.570 -0.001 0.000 2.142 6 I HA -0.228 3.942 4.170 0.000 0.000 0.240 6 I C 2.136 178.306 176.117 0.088 0.000 1.078 6 I CA 0.845 62.144 61.300 -0.001 0.000 1.343 6 I CB -0.350 37.685 38.000 0.059 0.000 1.046 6 I HN -0.108 nan 8.210 nan 0.000 0.405 7 V N 1.204 121.199 119.914 0.135 0.000 2.282 7 V HA -0.349 3.771 4.120 0.000 0.000 0.249 7 V C 2.718 178.883 176.094 0.120 0.000 1.057 7 V CA 2.199 64.597 62.300 0.163 0.000 1.032 7 V CB -1.077 30.805 31.823 0.098 0.000 0.645 7 V HN 0.529 nan 8.190 nan 0.000 0.447 8 A N -0.764 122.089 122.820 0.056 0.000 1.933 8 A HA -0.191 4.129 4.320 0.000 0.000 0.218 8 A C 2.474 180.065 177.584 0.012 0.000 1.175 8 A CA 2.149 54.206 52.037 0.032 0.000 0.628 8 A CB -0.622 18.385 19.000 0.012 0.000 0.814 8 A HN 0.512 nan 8.150 nan 0.000 0.444 9 S N -0.642 115.034 115.700 -0.039 0.000 2.348 9 S HA -0.108 4.362 4.470 0.000 0.000 0.221 9 S C 1.605 176.138 174.600 -0.112 0.000 1.033 9 S CA 1.501 59.627 58.200 -0.124 0.000 1.010 9 S CB -0.561 62.494 63.200 -0.242 0.000 0.891 9 S HN 0.519 nan 8.310 nan 0.000 0.442 10 F N 2.233 122.184 119.950 0.002 0.000 2.154 10 F HA -0.127 4.400 4.527 0.000 0.000 0.301 10 F C 2.773 178.576 175.800 0.004 0.000 1.087 10 F CA 0.935 58.937 58.000 0.003 0.000 1.274 10 F CB -0.951 38.051 39.000 0.003 0.000 1.009 10 F HN 0.112 nan 8.300 nan 0.000 0.485 11 S N -1.122 114.683 115.700 0.175 0.000 2.383 11 S HA -0.195 4.275 4.470 0.000 0.000 0.227 11 S C 2.322 176.963 174.600 0.069 0.000 1.026 11 S CA 1.275 59.537 58.200 0.104 0.000 0.981 11 S CB -0.534 62.711 63.200 0.075 0.000 0.818 11 S HN 0.399 nan 8.310 nan 0.000 0.472 12 S N 0.892 116.619 115.700 0.044 0.000 2.368 12 S HA -0.067 4.403 4.470 0.000 0.000 0.224 12 S C 1.902 176.519 174.600 0.028 0.000 1.029 12 S CA 1.121 59.335 58.200 0.023 0.000 0.988 12 S CB -0.342 62.857 63.200 -0.002 0.000 0.838 12 S HN 0.294 nan 8.310 nan 0.000 0.462 13 V N 2.567 122.504 119.914 0.038 0.000 2.343 13 V HA -0.130 3.990 4.120 0.000 0.000 0.247 13 V C 2.570 178.700 176.094 0.060 0.000 1.051 13 V CA 2.081 64.409 62.300 0.047 0.000 1.036 13 V CB -1.055 30.814 31.823 0.077 0.000 0.654 13 V HN 0.520 nan 8.190 nan 0.000 0.451 14 N N 0.322 119.072 118.700 0.084 0.000 2.149 14 N HA -0.177 4.563 4.740 0.000 0.000 0.188 14 N C 1.500 177.039 175.510 0.047 0.000 1.019 14 N CA 1.444 54.534 53.050 0.067 0.000 0.857 14 N CB -0.319 38.213 38.487 0.075 0.000 0.997 14 N HN 0.442 nan 8.380 nan 0.000 0.426 15 D N -0.180 120.247 120.400 0.045 0.000 2.117 15 D HA -0.072 4.568 4.640 0.000 0.000 0.197 15 D C 1.715 178.029 176.300 0.022 0.000 0.987 15 D CA 1.291 55.313 54.000 0.037 0.000 0.829 15 D CB -0.436 40.384 40.800 0.033 0.000 0.961 15 D HN 0.355 nan 8.370 nan 0.000 0.460 16 A N 0.539 123.368 122.820 0.015 0.000 1.930 16 A HA -0.117 4.204 4.320 0.000 0.000 0.217 16 A C 2.382 179.955 177.584 -0.018 0.000 1.175 16 A CA 0.822 52.859 52.037 0.000 0.000 0.627 16 A CB -0.624 18.376 19.000 0.001 0.000 0.815 16 A HN 0.204 nan 8.150 nan 0.000 0.443 17 I N -0.595 119.966 120.570 -0.015 0.000 2.252 17 I HA -0.203 3.967 4.170 0.000 0.000 0.245 17 I C 2.550 178.602 176.117 -0.108 0.000 1.102 17 I CA 1.655 62.925 61.300 -0.050 0.000 1.385 17 I CB -0.667 37.317 38.000 -0.026 0.000 1.064 17 I HN 0.238 nan 8.210 nan 0.000 0.414 18 T N 0.307 114.828 114.554 -0.055 0.000 2.720 18 T HA -0.243 4.107 4.350 0.000 0.000 0.268 18 T C 1.862 176.521 174.700 -0.070 0.000 1.037 18 T CA 1.454 63.526 62.100 -0.047 0.000 1.144 18 T CB -0.268 68.656 68.868 0.094 0.000 0.864 18 T HN 0.418 nan 8.240 nan 0.000 0.444 19 Q N 0.189 119.974 119.800 -0.026 0.000 2.167 19 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 19 Q C 2.563 178.533 176.000 -0.050 0.000 0.970 19 Q CA 1.351 57.147 55.803 -0.012 0.000 0.855 19 Q CB -0.281 28.458 28.738 0.001 0.000 0.911 19 Q HN 0.431 nan 8.270 nan 0.000 0.438 20 T N 0.748 115.250 114.554 -0.086 0.000 2.777 20 T HA -0.113 4.237 4.350 0.000 0.000 0.266 20 T C 1.946 176.553 174.700 -0.155 0.000 1.040 20 T CA 1.122 63.165 62.100 -0.095 0.000 1.141 20 T CB -0.271 68.545 68.868 -0.088 0.000 0.868 20 T HN 0.394 nan 8.240 nan 0.000 0.444 21 A N 1.718 124.349 122.820 -0.315 0.000 1.883 21 A HA -0.168 4.152 4.320 0.000 0.000 0.217 21 A C 2.194 179.607 177.584 -0.286 0.000 1.186 21 A CA 1.748 53.462 52.037 -0.537 0.000 0.624 21 A CB -0.594 17.533 19.000 -1.455 0.000 0.822 21 A HN 0.568 nan 8.150 nan 0.000 0.444 22 E N -0.388 119.723 120.200 -0.148 0.000 2.077 22 E HA -0.114 4.236 4.350 0.000 0.000 0.193 22 E C 2.332 178.997 176.600 0.108 0.000 0.989 22 E CA 0.943 57.420 56.400 0.129 0.000 0.800 22 E CB -0.287 29.505 29.700 0.154 0.000 0.746 22 E HN 0.629 nan 8.360 nan 0.000 0.452 23 A N 1.362 124.198 122.820 0.027 0.000 1.902 23 A HA -0.170 4.150 4.320 0.000 0.000 0.217 23 A C 2.120 179.714 177.584 0.016 0.000 1.181 23 A CA 1.016 53.063 52.037 0.018 0.000 0.623 23 A CB -0.375 18.621 19.000 -0.005 0.000 0.818 23 A HN 0.111 nan 8.150 nan 0.000 0.443 24 I N -0.135 120.438 120.570 0.005 0.000 2.286 24 I HA -0.234 3.937 4.170 0.000 0.000 0.248 24 I C 2.324 178.475 176.117 0.058 0.000 1.115 24 I CA 1.776 63.084 61.300 0.014 0.000 1.392 24 I CB -1.653 36.343 38.000 -0.007 0.000 1.065 24 I HN 0.602 nan 8.210 nan 0.000 0.418 25 H N 0.867 119.950 119.070 0.022 0.000 2.352 25 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 25 H C 1.983 177.337 175.328 0.044 0.000 1.097 25 H CA 2.192 58.276 56.048 0.060 0.000 1.311 25 H CB 0.354 30.189 29.762 0.123 0.000 1.377 25 H HN 0.223 nan 8.280 nan 0.000 0.504 26 T N 0.673 115.147 114.554 -0.133 0.000 2.746 26 T HA -0.102 4.248 4.350 0.000 0.000 0.267 26 T C 2.315 176.940 174.700 -0.126 0.000 1.039 26 T CA 1.233 63.229 62.100 -0.174 0.000 1.142 26 T CB -0.402 68.439 68.868 -0.045 0.000 0.866 26 T HN 0.142 nan 8.240 nan 0.000 0.444 27 V N 2.307 122.182 119.914 -0.065 0.000 2.332 27 V HA -0.228 3.892 4.120 0.000 0.000 0.248 27 V C 3.053 179.116 176.094 -0.052 0.000 1.055 27 V CA 2.278 64.551 62.300 -0.044 0.000 1.038 27 V CB -1.444 30.365 31.823 -0.022 0.000 0.651 27 V HN 0.770 nan 8.190 nan 0.000 0.450 28 T N -1.289 113.231 114.554 -0.058 0.000 2.746 28 T HA -0.197 4.153 4.350 0.000 0.000 0.267 28 T C 1.825 176.485 174.700 -0.068 0.000 1.039 28 T CA 1.898 63.973 62.100 -0.042 0.000 1.142 28 T CB -0.555 68.312 68.868 -0.001 0.000 0.866 28 T HN 0.393 nan 8.240 nan 0.000 0.444 29 I N 1.859 122.346 120.570 -0.140 0.000 2.226 29 I HA -0.114 4.056 4.170 0.000 0.000 0.245 29 I C 3.210 179.287 176.117 -0.067 0.000 1.100 29 I CA 1.287 62.515 61.300 -0.121 0.000 1.374 29 I CB -0.581 37.308 38.000 -0.185 0.000 1.057 29 I HN 0.397 nan 8.210 nan 0.000 0.413 30 A N 0.782 123.564 122.820 -0.064 0.000 1.873 30 A HA -0.144 4.176 4.320 0.000 0.000 0.215 30 A C 2.272 179.841 177.584 -0.025 0.000 1.186 30 A CA 1.306 53.321 52.037 -0.037 0.000 0.616 30 A CB -0.875 18.105 19.000 -0.034 0.000 0.823 30 A HN 0.371 nan 8.150 nan 0.000 0.442 31 L N -0.078 121.130 121.223 -0.024 0.000 2.079 31 L HA -0.222 4.118 4.340 0.000 0.000 0.210 31 L C 2.587 179.453 176.870 -0.007 0.000 1.081 31 L CA 1.642 56.474 54.840 -0.013 0.000 0.752 31 L CB -0.645 41.407 42.059 -0.012 0.000 0.896 31 L HN 0.597 nan 8.230 nan 0.000 0.433 32 N N 0.428 119.123 118.700 -0.009 0.000 2.188 32 N HA -0.179 4.561 4.740 0.000 0.000 0.184 32 N C 1.802 177.314 175.510 0.002 0.000 1.018 32 N CA 1.012 54.063 53.050 0.001 0.000 0.858 32 N CB 0.181 38.669 38.487 0.001 0.000 0.989 32 N HN 0.363 nan 8.380 nan 0.000 0.426 33 K N 0.533 120.930 120.400 -0.005 0.000 2.057 33 K HA -0.066 4.254 4.320 0.000 0.000 0.207 33 K C 2.151 178.752 176.600 0.002 0.000 1.049 33 K CA 1.001 57.286 56.287 -0.003 0.000 0.931 33 K CB -0.023 32.472 32.500 -0.008 0.000 0.714 33 K HN 0.208 nan 8.250 nan 0.000 0.440 34 I N 1.183 121.752 120.570 -0.000 0.000 2.179 34 I HA -0.320 3.850 4.170 0.000 0.000 0.242 34 I C 2.836 178.959 176.117 0.010 0.000 1.088 34 I CA 1.243 62.544 61.300 0.002 0.000 1.357 34 I CB -0.251 37.748 38.000 -0.002 0.000 1.051 34 I HN 0.267 nan 8.210 nan 0.000 0.409 35 Q N 0.966 120.773 119.800 0.013 0.000 2.045 35 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 35 Q C 1.774 177.794 176.000 0.035 0.000 0.991 35 Q CA 2.313 58.132 55.803 0.026 0.000 0.851 35 Q CB -0.019 28.738 28.738 0.032 0.000 0.911 35 Q HN 0.428 nan 8.270 nan 0.000 0.418 36 D N -0.477 119.939 120.400 0.026 0.000 2.092 36 D HA -0.152 4.488 4.640 0.000 0.000 0.193 36 D C 1.968 178.280 176.300 0.021 0.000 0.994 36 D CA 1.458 55.472 54.000 0.024 0.000 0.828 36 D CB -0.263 40.545 40.800 0.015 0.000 0.963 36 D HN 0.165 nan 8.370 nan 0.000 0.450 37 V N 0.453 120.377 119.914 0.016 0.000 2.358 37 V HA -0.168 3.952 4.120 0.000 0.000 0.246 37 V C 2.599 178.704 176.094 0.019 0.000 1.047 37 V CA 0.871 63.179 62.300 0.013 0.000 1.035 37 V CB -0.262 31.566 31.823 0.009 0.000 0.658 37 V HN 0.053 nan 8.190 nan 0.000 0.452 38 V N 0.650 120.578 119.914 0.023 0.000 2.407 38 V HA -0.207 3.913 4.120 0.000 0.000 0.248 38 V C 2.242 178.362 176.094 0.043 0.000 1.055 38 V CA 2.005 64.322 62.300 0.028 0.000 1.049 38 V CB -0.732 31.106 31.823 0.024 0.000 0.662 38 V HN 0.569 nan 8.190 nan 0.000 0.455 39 N N -0.401 118.332 118.700 0.054 0.000 2.354 39 N HA -0.129 4.611 4.740 0.000 0.000 0.179 39 N C 1.842 177.376 175.510 0.040 0.000 1.021 39 N CA 0.904 53.996 53.050 0.071 0.000 0.887 39 N CB -0.229 38.316 38.487 0.097 0.000 0.974 39 N HN 0.600 nan 8.380 nan 0.000 0.437 40 Q N 0.949 120.765 119.800 0.026 0.000 2.084 40 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 40 Q C 1.571 177.580 176.000 0.015 0.000 0.978 40 Q CA 1.351 57.161 55.803 0.012 0.000 0.844 40 Q CB 0.099 28.840 28.738 0.006 0.000 0.898 40 Q HN 0.436 nan 8.270 nan 0.000 0.426 41 Q N -0.849 118.964 119.800 0.021 0.000 2.119 41 Q HA -0.082 4.259 4.340 0.000 0.000 0.201 41 Q C 2.032 178.051 176.000 0.032 0.000 0.972 41 Q CA 1.097 56.914 55.803 0.024 0.000 0.847 41 Q CB -0.161 28.589 28.738 0.021 0.000 0.903 41 Q HN 0.535 nan 8.270 nan 0.000 0.433 42 G N 0.224 109.048 108.800 0.040 0.000 2.418 42 G HA2 -0.291 3.670 3.960 0.000 0.000 0.217 42 G HA3 -0.291 3.670 3.960 0.000 0.000 0.217 42 G C 1.473 176.403 174.900 0.049 0.000 1.158 42 G CA 0.966 46.096 45.100 0.050 0.000 0.771 42 G HN 0.317 nan 8.290 nan 0.000 0.545 43 S N 0.701 116.425 115.700 0.040 0.000 2.348 43 S HA -0.015 4.455 4.470 0.000 0.000 0.221 43 S C 2.773 177.404 174.600 0.052 0.000 1.033 43 S CA 1.751 59.971 58.200 0.033 0.000 1.010 43 S CB -0.533 62.671 63.200 0.005 0.000 0.891 43 S HN 0.559 nan 8.310 nan 0.000 0.442 44 A N 1.414 124.258 122.820 0.040 0.000 1.883 44 A HA -0.052 4.268 4.320 0.000 0.000 0.217 44 A C 2.170 179.805 177.584 0.085 0.000 1.186 44 A CA 1.783 53.854 52.037 0.057 0.000 0.624 44 A CB -1.047 17.972 19.000 0.031 0.000 0.822 44 A HN 0.563 nan 8.150 nan 0.000 0.444 45 L N 0.478 121.736 121.223 0.059 0.000 2.042 45 L HA -0.207 4.133 4.340 0.000 0.000 0.210 45 L C 1.914 178.816 176.870 0.053 0.000 1.076 45 L CA 2.359 57.229 54.840 0.049 0.000 0.749 45 L CB -0.858 41.223 42.059 0.037 0.000 0.893 45 L HN 0.356 nan 8.230 nan 0.000 0.432 46 N N -1.012 117.726 118.700 0.062 0.000 2.043 46 N HA -0.248 4.492 4.740 0.000 0.000 0.193 46 N C 1.978 177.529 175.510 0.068 0.000 1.037 46 N CA 1.713 54.798 53.050 0.058 0.000 0.851 46 N CB -0.701 37.822 38.487 0.061 0.000 1.027 46 N HN 0.567 nan 8.380 nan 0.000 0.422 47 H N 0.336 119.408 119.070 0.004 0.000 2.352 47 H HA -0.107 4.449 4.556 0.000 0.000 0.299 47 H C 2.040 177.370 175.328 0.002 0.000 1.097 47 H CA 1.321 57.370 56.048 0.001 0.000 1.311 47 H CB -0.181 29.581 29.762 0.000 0.000 1.377 47 H HN 0.101 nan 8.280 nan 0.000 0.504 48 L N 0.822 122.072 121.223 0.045 0.000 2.056 48 L HA -0.117 4.223 4.340 0.000 0.000 0.207 48 L C 2.450 179.295 176.870 -0.041 0.000 1.078 48 L CA 1.982 56.817 54.840 -0.007 0.000 0.749 48 L CB -0.884 41.201 42.059 0.043 0.000 0.901 48 L HN 0.187 nan 8.230 nan 0.000 0.433 49 T N -1.043 113.499 114.554 -0.020 0.000 2.746 49 T HA -0.138 4.212 4.350 0.000 0.000 0.267 49 T C 1.927 176.602 174.700 -0.043 0.000 1.039 49 T CA 1.657 63.744 62.100 -0.021 0.000 1.142 49 T CB -0.274 68.592 68.868 -0.003 0.000 0.866 49 T HN 0.408 nan 8.240 nan 0.000 0.444 50 S N 1.134 116.795 115.700 -0.065 0.000 2.387 50 S HA -0.081 4.389 4.470 0.000 0.000 0.226 50 S C 2.117 176.651 174.600 -0.110 0.000 1.026 50 S CA 0.685 58.838 58.200 -0.079 0.000 0.972 50 S CB -0.310 62.843 63.200 -0.079 0.000 0.814 50 S HN 0.373 nan 8.310 nan 0.000 0.477 51 Q N 0.455 120.150 119.800 -0.175 0.000 2.234 51 Q HA 0.059 4.400 4.340 0.000 0.000 0.206 51 Q C 0.426 176.375 176.000 -0.086 0.000 0.980 51 Q CA 0.919 56.625 55.803 -0.162 0.000 0.869 51 Q CB -0.129 28.486 28.738 -0.205 0.000 0.912 51 Q HN 0.480 nan 8.270 nan 0.000 0.436 71 Y N -0.277 120.026 120.300 0.005 0.000 2.669 71 Y HA 0.891 5.441 4.550 0.000 0.000 0.335 71 Y C -1.549 174.353 175.900 0.004 0.000 1.116 71 Y CA -2.113 55.990 58.100 0.005 0.000 1.081 71 Y CB 0.801 39.264 38.460 0.005 0.000 1.297 71 Y HN 0.760 nan 8.280 nan 0.000 0.484 72 L N 3.409 124.585 121.223 -0.079 0.000 2.264 72 L HA 0.483 4.824 4.340 0.000 0.000 0.289 72 L C -1.078 175.691 176.870 -0.169 0.000 1.044 72 L CA -0.252 54.488 54.840 -0.167 0.000 0.807 72 L CB 0.351 42.394 42.059 -0.027 0.000 1.192 72 L HN 0.805 nan 8.230 nan 0.000 0.425 73 N N 4.983 123.505 118.700 -0.297 0.000 2.569 73 N HA 0.294 5.034 4.740 0.000 0.000 0.254 73 N C -0.506 174.968 175.510 -0.059 0.000 1.004 73 N CA -0.332 52.649 53.050 -0.115 0.000 0.904 73 N CB 0.609 38.997 38.487 -0.165 0.000 1.165 73 N HN 0.723 nan 8.380 nan 0.000 0.513 74 L N 1.814 123.032 121.223 -0.009 0.000 2.741 74 L HA 0.227 4.567 4.340 0.000 0.000 0.237 74 L C 1.452 178.328 176.870 0.010 0.000 1.178 74 L CA -0.079 54.756 54.840 -0.007 0.000 0.973 74 L CB -0.050 42.006 42.059 -0.004 0.000 1.255 74 L HN 0.442 nan 8.230 nan 0.000 0.498 75 S N -0.081 115.634 115.700 0.024 0.000 2.383 75 S HA -0.169 4.301 4.470 0.000 0.000 0.229 75 S C 2.197 176.810 174.600 0.022 0.000 1.030 75 S CA 1.742 59.960 58.200 0.031 0.000 1.002 75 S CB 0.035 63.262 63.200 0.045 0.000 0.829 75 S HN 0.459 nan 8.310 nan 0.000 0.467 76 S N 1.334 117.043 115.700 0.014 0.000 2.355 76 S HA -0.087 4.383 4.470 0.000 0.000 0.222 76 S C 1.910 176.515 174.600 0.009 0.000 1.031 76 S CA 1.122 59.328 58.200 0.011 0.000 0.993 76 S CB -0.336 62.868 63.200 0.006 0.000 0.859 76 S HN 0.466 nan 8.310 nan 0.000 0.453 77 E N 1.537 121.739 120.200 0.004 0.000 2.077 77 E HA -0.012 4.338 4.350 0.000 0.000 0.193 77 E C 1.996 178.602 176.600 0.010 0.000 0.989 77 E CA 0.629 57.031 56.400 0.003 0.000 0.800 77 E CB -0.416 29.282 29.700 -0.004 0.000 0.746 77 E HN 0.386 nan 8.360 nan 0.000 0.452 78 L N 0.568 121.799 121.223 0.013 0.000 2.042 78 L HA -0.214 4.126 4.340 0.000 0.000 0.210 78 L C 2.290 179.177 176.870 0.027 0.000 1.076 78 L CA 1.330 56.182 54.840 0.020 0.000 0.749 78 L CB -0.333 41.739 42.059 0.021 0.000 0.893 78 L HN 0.075 nan 8.230 nan 0.000 0.432 79 K N -0.374 120.041 120.400 0.025 0.000 2.097 79 K HA -0.173 4.147 4.320 0.000 0.000 0.205 79 K C 2.179 178.795 176.600 0.027 0.000 1.050 79 K CA 1.215 57.519 56.287 0.028 0.000 0.938 79 K CB -0.038 32.476 32.500 0.024 0.000 0.718 79 K HN 0.398 nan 8.250 nan 0.000 0.442 80 Q N 0.558 120.371 119.800 0.020 0.000 2.084 80 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 80 Q C 2.150 178.163 176.000 0.021 0.000 0.978 80 Q CA 1.185 56.999 55.803 0.017 0.000 0.844 80 Q CB -0.093 28.651 28.738 0.011 0.000 0.898 80 Q HN 0.270 nan 8.270 nan 0.000 0.426 81 L N 0.482 121.719 121.223 0.023 0.000 2.093 81 L HA -0.182 4.158 4.340 0.000 0.000 0.208 81 L C 2.164 179.062 176.870 0.047 0.000 1.085 81 L CA 1.125 55.982 54.840 0.027 0.000 0.755 81 L CB -0.322 41.751 42.059 0.023 0.000 0.904 81 L HN 0.232 nan 8.230 nan 0.000 0.435 82 E N 0.193 120.427 120.200 0.056 0.000 2.110 82 E HA -0.223 4.127 4.350 0.000 0.000 0.193 82 E C 2.319 178.960 176.600 0.069 0.000 0.988 82 E CA 1.157 57.604 56.400 0.078 0.000 0.804 82 E CB -0.148 29.595 29.700 0.071 0.000 0.745 82 E HN 0.502 nan 8.360 nan 0.000 0.458 83 A N 1.433 124.282 122.820 0.048 0.000 1.902 83 A HA -0.189 4.131 4.320 0.000 0.000 0.217 83 A C 1.948 179.555 177.584 0.038 0.000 1.181 83 A CA 1.203 53.264 52.037 0.040 0.000 0.623 83 A CB -0.168 18.849 19.000 0.028 0.000 0.818 83 A HN -0.030 nan 8.150 nan 0.000 0.443 84 K N -0.392 120.024 120.400 0.028 0.000 2.097 84 K HA -0.074 4.246 4.320 0.000 0.000 0.205 84 K C 2.087 178.687 176.600 0.001 0.000 1.050 84 K CA 1.699 57.992 56.287 0.010 0.000 0.938 84 K CB -1.079 31.421 32.500 -0.001 0.000 0.718 84 K HN 0.518 nan 8.250 nan 0.000 0.442 85 T N 1.576 116.149 114.554 0.032 0.000 2.684 85 T HA -0.174 4.177 4.350 0.000 0.000 0.267 85 T C 1.978 176.757 174.700 0.130 0.000 1.036 85 T CA 1.793 63.921 62.100 0.047 0.000 1.148 85 T CB -0.262 68.701 68.868 0.158 0.000 0.863 85 T HN 0.346 nan 8.240 nan 0.000 0.436 86 A N 1.832 124.741 122.820 0.149 0.000 1.873 86 A HA -0.100 4.220 4.320 0.000 0.000 0.215 86 A C 2.609 180.272 177.584 0.132 0.000 1.186 86 A CA 2.179 54.320 52.037 0.173 0.000 0.616 86 A CB -0.885 18.175 19.000 0.100 0.000 0.823 86 A HN 0.614 nan 8.150 nan 0.000 0.442 87 S N -0.005 115.735 115.700 0.066 0.000 2.383 87 S HA -0.060 4.410 4.470 0.000 0.000 0.227 87 S C 1.890 176.505 174.600 0.024 0.000 1.026 87 S CA 1.317 59.541 58.200 0.041 0.000 0.981 87 S CB -0.718 62.494 63.200 0.021 0.000 0.818 87 S HN 0.408 nan 8.310 nan 0.000 0.472 88 L N -0.362 120.846 121.223 -0.024 0.000 2.017 88 L HA -0.038 4.302 4.340 0.000 0.000 0.208 88 L C 2.531 179.363 176.870 -0.064 0.000 1.073 88 L CA 1.474 56.258 54.840 -0.094 0.000 0.745 88 L CB -0.622 41.308 42.059 -0.216 0.000 0.894 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 F N 0.087 120.037 119.950 0.000 0.000 2.126 89 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 89 F C 2.756 178.552 175.800 -0.006 0.000 1.096 89 F CA 1.606 59.602 58.000 -0.006 0.000 1.255 89 F CB -0.673 38.317 39.000 -0.016 0.000 0.997 89 F HN 0.109 nan 8.300 nan 0.000 0.479 90 Q N 0.264 120.171 119.800 0.179 0.000 2.096 90 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 90 Q C 2.061 178.098 176.000 0.061 0.000 0.982 90 Q CA 2.620 58.479 55.803 0.094 0.000 0.850 90 Q CB -0.860 27.916 28.738 0.063 0.000 0.901 90 Q HN 0.333 nan 8.270 nan 0.000 0.422 91 T N -0.225 114.357 114.554 0.045 0.000 2.788 91 T HA -0.177 4.173 4.350 0.000 0.000 0.268 91 T C 1.757 176.475 174.700 0.031 0.000 1.044 91 T CA 1.957 64.071 62.100 0.024 0.000 1.139 91 T CB -0.791 68.082 68.868 0.008 0.000 0.867 91 T HN 0.736 nan 8.240 nan 0.000 0.454 92 T N 0.821 115.408 114.554 0.055 0.000 2.759 92 T HA -0.105 4.245 4.350 0.000 0.000 0.269 92 T C 2.020 176.754 174.700 0.057 0.000 1.042 92 T CA 1.245 63.385 62.100 0.066 0.000 1.140 92 T CB -0.932 68.003 68.868 0.111 0.000 0.864 92 T HN 0.231 nan 8.240 nan 0.000 0.455 93 V N 2.090 122.040 119.914 0.061 0.000 2.358 93 V HA -0.129 3.992 4.120 0.000 0.000 0.246 93 V C 2.785 178.887 176.094 0.013 0.000 1.047 93 V CA 2.184 64.505 62.300 0.035 0.000 1.035 93 V CB -0.872 30.971 31.823 0.032 0.000 0.658 93 V HN 0.684 nan 8.190 nan 0.000 0.452 94 E N 0.211 120.417 120.200 0.010 0.000 2.038 94 E HA -0.281 4.069 4.350 0.000 0.000 0.195 94 E C 2.216 178.799 176.600 -0.028 0.000 1.000 94 E CA 1.735 58.130 56.400 -0.009 0.000 0.803 94 E CB -0.236 29.459 29.700 -0.008 0.000 0.750 94 E HN 0.396 nan 8.360 nan 0.000 0.448 95 L N 1.337 122.545 121.223 -0.025 0.000 2.046 95 L HA -0.193 4.147 4.340 0.000 0.000 0.208 95 L C 2.518 179.361 176.870 -0.046 0.000 1.077 95 L CA 2.035 56.845 54.840 -0.051 0.000 0.747 95 L CB -0.881 41.166 42.059 -0.019 0.000 0.896 95 L HN 0.224 nan 8.230 nan 0.000 0.432 96 Q N -0.278 119.516 119.800 -0.010 0.000 2.077 96 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 96 Q C 2.136 178.123 176.000 -0.020 0.000 0.989 96 Q CA 2.178 57.979 55.803 -0.004 0.000 0.853 96 Q CB -1.031 27.715 28.738 0.013 0.000 0.907 96 Q HN 0.540 nan 8.270 nan 0.000 0.418 97 G N 0.030 108.815 108.800 -0.024 0.000 2.418 97 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 97 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 97 G C 1.346 176.217 174.900 -0.048 0.000 1.158 97 G CA 0.967 46.050 45.100 -0.029 0.000 0.771 97 G HN 0.391 nan 8.290 nan 0.000 0.545 98 L N 0.002 121.179 121.223 -0.076 0.000 2.056 98 L HA 0.043 4.383 4.340 0.000 0.000 0.207 98 L C 2.823 179.617 176.870 -0.126 0.000 1.078 98 L CA 0.517 55.287 54.840 -0.117 0.000 0.749 98 L CB -0.321 41.632 42.059 -0.177 0.000 0.901 98 L HN 0.180 nan 8.230 nan 0.000 0.433 99 I N -0.067 120.434 120.570 -0.114 0.000 2.208 99 I HA -0.311 3.859 4.170 0.000 0.000 0.245 99 I C 2.120 178.222 176.117 -0.025 0.000 1.097 99 I CA 1.218 62.480 61.300 -0.064 0.000 1.363 99 I CB -0.448 37.548 38.000 -0.007 0.000 1.051 99 I HN 0.284 nan 8.210 nan 0.000 0.413 100 D N 0.655 121.041 120.400 -0.022 0.000 2.133 100 D HA -0.233 4.407 4.640 0.000 0.000 0.195 100 D C 2.231 178.522 176.300 -0.015 0.000 0.997 100 D CA 1.362 55.355 54.000 -0.012 0.000 0.840 100 D CB -0.371 40.422 40.800 -0.012 0.000 0.947 100 D HN 0.456 nan 8.370 nan 0.000 0.452 101 Q N -0.072 119.712 119.800 -0.028 0.000 2.124 101 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 101 Q C 2.476 178.464 176.000 -0.020 0.000 0.977 101 Q CA 0.749 56.536 55.803 -0.026 0.000 0.850 101 Q CB -0.029 28.686 28.738 -0.037 0.000 0.901 101 Q HN 0.364 nan 8.270 nan 0.000 0.429 102 I N 0.642 121.197 120.570 -0.025 0.000 2.226 102 I HA -0.280 3.890 4.170 0.000 0.000 0.245 102 I C 1.631 177.756 176.117 0.013 0.000 1.100 102 I CA 1.168 62.466 61.300 -0.004 0.000 1.374 102 I CB -0.313 37.692 38.000 0.009 0.000 1.057 102 I HN 0.251 nan 8.210 nan 0.000 0.413 103 N N 0.070 118.778 118.700 0.013 0.000 2.289 103 N HA -0.146 4.594 4.740 0.000 0.000 0.184 103 N C 1.868 177.384 175.510 0.009 0.000 1.016 103 N CA 1.090 54.150 53.050 0.015 0.000 0.872 103 N CB 0.049 38.544 38.487 0.015 0.000 0.973 103 N HN 0.171 nan 8.380 nan 0.000 0.433 104 S N -0.292 115.410 115.700 0.003 0.000 2.402 104 S HA -0.073 4.398 4.470 0.000 0.000 0.229 104 S C 1.210 175.812 174.600 0.003 0.000 1.021 104 S CA 0.949 59.150 58.200 0.002 0.000 0.974 104 S CB -0.275 62.924 63.200 -0.003 0.000 0.800 104 S HN 0.550 nan 8.310 nan 0.000 0.484 105 T N 0.000 114.557 114.554 0.005 0.000 3.816 105 T HA 0.000 4.350 4.350 0.000 0.000 0.228 105 T CA 0.000 62.103 62.100 0.005 0.000 1.349 105 T CB 0.000 68.872 68.868 0.007 0.000 0.612 105 T HN 0.000 nan 8.240 nan 0.000 0.658