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 2bto_1_T DATA FIRST_RESID 23 DATA SEQUENCE IIHLTDDSFD TDVLKADGAI LVDFWAEWCG PCKMIAPILD EIADEYQGKL DATA SEQUENCE TVAKLNIDQN PGTAPKYGIR GIPTLLLFKN GEVAATKVGA LSKGQLKEFL DATA SEQUENCE DAN 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.100 176.117 -0.029 0.000 1.063 23 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 23 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 24 I N 7.140 127.657 120.570 -0.089 0.000 2.312 24 I HA 0.328 4.498 4.170 0.000 0.000 0.290 24 I C -0.344 175.708 176.117 -0.109 0.000 1.008 24 I CA -0.432 60.832 61.300 -0.060 0.000 1.226 24 I CB 0.901 38.852 38.000 -0.080 0.000 1.371 24 I HN 0.534 nan 8.210 nan 0.000 0.468 25 H N 6.006 125.071 119.070 -0.008 0.000 2.511 25 H HA 0.606 5.162 4.556 0.000 0.000 0.346 25 H C -0.539 174.799 175.328 0.017 0.000 1.128 25 H CA 0.014 56.080 56.048 0.030 0.000 1.342 25 H CB 1.152 30.949 29.762 0.059 0.000 1.470 25 H HN 0.388 nan 8.280 nan 0.000 0.546 26 L N 1.411 122.718 121.223 0.140 0.000 2.323 26 L HA 0.554 4.894 4.340 0.000 0.000 0.265 26 L C 0.317 177.272 176.870 0.142 0.000 1.012 26 L CA -0.947 53.955 54.840 0.103 0.000 0.820 26 L CB 2.164 44.265 42.059 0.072 0.000 1.334 26 L HN 0.697 nan 8.230 nan 0.000 0.427 27 T N -4.749 109.884 114.554 0.131 0.000 2.905 27 T HA 0.299 4.650 4.350 0.000 0.000 0.283 27 T C 0.341 175.137 174.700 0.160 0.000 1.031 27 T CA -0.712 61.463 62.100 0.124 0.000 1.002 27 T CB 1.588 70.509 68.868 0.088 0.000 1.200 27 T HN 0.498 nan 8.240 nan 0.000 0.560 28 D N 0.451 120.924 120.400 0.122 0.000 2.144 28 D HA -0.075 4.565 4.640 0.000 0.000 0.200 28 D C 1.287 177.664 176.300 0.128 0.000 0.978 28 D CA 1.238 55.307 54.000 0.114 0.000 0.833 28 D CB -0.160 40.679 40.800 0.064 0.000 0.961 28 D HN 0.572 nan 8.370 nan 0.000 0.470 29 D N 0.119 120.579 120.400 0.099 0.000 2.178 29 D HA -0.096 4.544 4.640 0.000 0.000 0.202 29 D C 2.088 178.443 176.300 0.092 0.000 0.974 29 D CA 1.006 55.056 54.000 0.083 0.000 0.841 29 D CB -0.240 40.594 40.800 0.058 0.000 0.953 29 D HN 0.191 nan 8.370 nan 0.000 0.478 30 S N -0.898 114.863 115.700 0.101 0.000 2.524 30 S HA 0.031 4.501 4.470 0.000 0.000 0.216 30 S C 1.758 176.398 174.600 0.068 0.000 0.987 30 S CA -0.460 57.781 58.200 0.068 0.000 0.909 30 S CB -0.507 62.718 63.200 0.043 0.000 0.781 30 S HN 0.125 nan 8.310 nan 0.000 0.521 31 F N 3.198 123.140 119.950 -0.014 0.000 2.091 31 F HA -0.160 4.367 4.527 0.000 0.000 0.299 31 F C 2.154 177.919 175.800 -0.058 0.000 1.103 31 F CA 2.064 60.037 58.000 -0.045 0.000 1.228 31 F CB -0.533 38.470 39.000 0.005 0.000 0.984 31 F HN 0.187 nan 8.300 nan 0.000 0.477 32 D N -0.663 119.850 120.400 0.189 0.000 2.137 32 D HA -0.199 4.441 4.640 0.000 0.000 0.189 32 D C 2.190 178.478 176.300 -0.021 0.000 0.998 32 D CA 2.407 56.468 54.000 0.102 0.000 0.839 32 D CB -0.548 40.315 40.800 0.105 0.000 0.962 32 D HN 0.273 nan 8.370 nan 0.000 0.446 33 T N 0.171 114.710 114.554 -0.025 0.000 2.701 33 T HA -0.114 4.236 4.350 0.000 0.000 0.263 33 T C 1.327 175.960 174.700 -0.111 0.000 1.040 33 T CA 1.489 63.559 62.100 -0.050 0.000 1.147 33 T CB -0.411 68.441 68.868 -0.026 0.000 0.865 33 T HN 0.141 nan 8.240 nan 0.000 0.426 34 D N 0.523 120.830 120.400 -0.154 0.000 2.117 34 D HA -0.028 4.612 4.640 0.000 0.000 0.198 34 D C 2.183 178.282 176.300 -0.336 0.000 0.982 34 D CA 0.727 54.601 54.000 -0.211 0.000 0.828 34 D CB -0.292 40.387 40.800 -0.202 0.000 0.967 34 D HN 0.256 nan 8.370 nan 0.000 0.464 35 V N 0.053 119.641 119.914 -0.544 0.000 2.627 35 V HA 0.028 4.148 4.120 0.000 0.000 0.239 35 V C 2.410 178.211 176.094 -0.489 0.000 1.077 35 V CA 0.476 62.319 62.300 -0.763 0.000 1.103 35 V CB -0.230 30.589 31.823 -1.672 0.000 0.802 35 V HN 0.081 nan 8.190 nan 0.000 0.482 36 L N -0.242 120.779 121.223 -0.337 0.000 2.162 36 L HA 0.036 4.376 4.340 0.000 0.000 0.205 36 L C 2.178 179.026 176.870 -0.037 0.000 1.086 36 L CA 1.061 55.842 54.840 -0.098 0.000 0.778 36 L CB -0.452 41.638 42.059 0.052 0.000 0.928 36 L HN 0.230 nan 8.230 nan 0.000 0.446 37 K N 0.769 121.137 120.400 -0.054 0.000 2.444 37 K HA 0.231 4.551 4.320 0.000 0.000 0.193 37 K C 0.648 177.225 176.600 -0.039 0.000 1.024 37 K CA 0.058 56.330 56.287 -0.027 0.000 1.077 37 K CB 0.152 32.641 32.500 -0.019 0.000 0.833 37 K HN 0.138 nan 8.250 nan 0.000 0.517 38 A N 2.055 124.832 122.820 -0.070 0.000 2.440 38 A HA 0.040 4.360 4.320 0.000 0.000 0.251 38 A C -0.047 177.516 177.584 -0.034 0.000 1.089 38 A CA -0.237 51.759 52.037 -0.068 0.000 0.779 38 A CB 0.247 19.180 19.000 -0.112 0.000 1.022 38 A HN 0.085 nan 8.150 nan 0.000 0.492 39 D N 0.942 121.326 120.400 -0.027 0.000 2.302 39 D HA 0.477 5.117 4.640 0.000 0.000 0.248 39 D C 0.789 177.081 176.300 -0.014 0.000 1.094 39 D CA 1.695 55.687 54.000 -0.013 0.000 0.897 39 D CB 1.189 41.982 40.800 -0.011 0.000 1.200 39 D HN 1.257 nan 8.370 nan 0.000 0.429 40 G N 1.209 110.006 108.800 -0.004 0.000 2.814 40 G HA2 0.144 4.104 3.960 0.000 0.000 0.677 40 G HA3 0.144 4.104 3.960 0.000 0.000 0.677 40 G C -0.209 174.691 174.900 0.001 0.000 1.429 40 G CA -0.290 44.809 45.100 -0.002 0.000 0.868 40 G HN 0.719 nan 8.290 nan 0.000 0.553 41 A N -0.165 122.657 122.820 0.002 0.000 2.407 41 A HA 0.707 5.027 4.320 0.000 0.000 0.248 41 A C 0.400 177.985 177.584 0.001 0.000 1.082 41 A CA 0.780 52.821 52.037 0.007 0.000 0.785 41 A CB 0.644 19.636 19.000 -0.012 0.000 1.020 41 A HN 2.149 nan 8.150 nan 0.000 0.489 42 I N 1.646 122.234 120.570 0.029 0.000 2.644 42 I HA 0.524 4.694 4.170 0.000 0.000 0.291 42 I C -1.803 174.358 176.117 0.072 0.000 1.180 42 I CA -0.906 60.401 61.300 0.010 0.000 1.040 42 I CB 1.791 39.755 38.000 -0.060 0.000 1.255 42 I HN 0.604 nan 8.210 nan 0.000 0.422 43 L N 8.570 129.802 121.223 0.016 0.000 2.305 43 L HA 0.626 4.966 4.340 0.000 0.000 0.284 43 L C -1.287 175.581 176.870 -0.003 0.000 1.013 43 L CA -0.360 54.505 54.840 0.042 0.000 0.819 43 L CB 1.581 43.642 42.059 0.002 0.000 1.227 43 L HN 0.392 nan 8.230 nan 0.000 0.417 44 V N 3.945 123.889 119.914 0.050 0.000 2.398 44 V HA 0.363 4.483 4.120 0.000 0.000 0.286 44 V C -0.655 175.365 176.094 -0.123 0.000 1.026 44 V CA -0.623 61.619 62.300 -0.097 0.000 0.868 44 V CB 1.575 33.319 31.823 -0.132 0.000 0.982 44 V HN 0.702 nan 8.190 nan 0.000 0.443 45 D N 4.130 124.419 120.400 -0.185 0.000 2.443 45 D HA 0.359 4.999 4.640 0.000 0.000 0.221 45 D C -0.614 175.675 176.300 -0.018 0.000 1.097 45 D CA -0.319 53.627 54.000 -0.090 0.000 0.865 45 D CB 0.335 41.034 40.800 -0.169 0.000 1.034 45 D HN 0.258 nan 8.370 nan 0.000 0.511 46 F N 4.812 124.864 119.950 0.169 0.000 2.467 46 F HA 0.367 4.894 4.527 0.000 0.000 0.362 46 F C 0.478 176.418 175.800 0.233 0.000 1.090 46 F CA -0.201 57.917 58.000 0.198 0.000 1.202 46 F CB 0.453 39.523 39.000 0.116 0.000 1.113 46 F HN 0.291 nan 8.300 nan 0.000 0.541 47 W N 2.138 123.475 121.300 0.061 0.000 2.959 47 W HA 0.857 5.517 4.660 0.000 0.000 0.358 47 W C -2.005 174.409 176.519 -0.176 0.000 1.228 47 W CA -1.812 55.485 57.345 -0.080 0.000 1.183 47 W CB 1.157 30.561 29.460 -0.094 0.000 1.467 47 W HN 0.689 nan 8.180 nan 0.000 0.578 48 A N 0.273 122.796 122.820 -0.496 0.000 2.594 48 A HA 0.497 4.817 4.320 0.000 0.000 0.291 48 A C 0.188 177.362 177.584 -0.683 0.000 1.105 48 A CA 0.037 51.501 52.037 -0.955 0.000 0.694 48 A CB 1.938 20.103 19.000 -1.392 0.000 1.291 48 A HN 0.737 nan 8.150 nan 0.000 0.410 49 E N 0.345 120.185 120.200 -0.601 0.000 2.152 49 E HA -0.083 4.267 4.350 0.000 0.000 0.192 49 E C 1.254 177.815 176.600 -0.064 0.000 0.983 49 E CA 2.067 58.364 56.400 -0.171 0.000 0.818 49 E CB -0.036 29.629 29.700 -0.059 0.000 0.758 49 E HN 0.742 nan 8.360 nan 0.000 0.467 50 W N -0.308 120.992 121.300 -0.000 0.000 3.292 50 W HA 0.248 4.908 4.660 0.000 0.000 0.263 50 W C -0.215 176.325 176.519 0.035 0.000 1.318 50 W CA -0.556 56.798 57.345 0.015 0.000 1.663 50 W CB -1.240 28.216 29.460 -0.006 0.000 1.114 50 W HN 0.079 nan 8.180 nan 0.000 0.706 51 C N 3.128 122.291 119.300 -0.228 0.000 2.239 51 C HA 0.618 5.078 4.460 0.000 0.000 0.325 51 C C 2.057 177.047 174.990 -0.000 0.000 1.231 51 C CA 0.359 59.290 59.018 -0.145 0.000 1.652 51 C CB 0.024 27.542 27.740 -0.371 0.000 2.284 51 C HN 0.487 nan 8.230 nan 0.000 0.499 52 G N 6.440 115.276 108.800 0.061 0.000 2.545 52 G HA2 -0.140 3.821 3.960 0.000 0.000 0.217 52 G HA3 -0.140 3.821 3.960 0.000 0.000 0.217 52 G C -0.608 174.313 174.900 0.034 0.000 1.218 52 G CA 1.322 46.456 45.100 0.056 0.000 0.787 52 G HN 0.649 nan 8.290 nan 0.000 0.571 53 P HA -0.045 nan 4.420 nan 0.000 0.218 53 P C 1.766 179.068 177.300 0.005 0.000 1.146 53 P CA 0.966 64.073 63.100 0.012 0.000 0.813 53 P CB -0.153 31.554 31.700 0.011 0.000 0.778 54 C N -0.646 118.665 119.300 0.018 0.000 2.466 54 C HA -0.042 4.418 4.460 0.000 0.000 0.278 54 C C 2.445 177.439 174.990 0.008 0.000 1.288 54 C CA 0.639 59.682 59.018 0.042 0.000 1.722 54 C CB -1.224 26.605 27.740 0.147 0.000 2.017 54 C HN 0.292 nan 8.230 nan 0.000 0.488 55 K N 0.499 120.921 120.400 0.037 0.000 2.148 55 K HA -0.143 4.177 4.320 0.000 0.000 0.204 55 K C 2.032 178.615 176.600 -0.027 0.000 1.050 55 K CA 1.244 57.537 56.287 0.011 0.000 0.942 55 K CB -0.297 32.233 32.500 0.050 0.000 0.724 55 K HN 0.503 nan 8.250 nan 0.000 0.446 56 M N 1.174 120.764 119.600 -0.017 0.000 2.149 56 M HA -0.160 4.320 4.480 0.000 0.000 0.261 56 M C 1.768 178.041 176.300 -0.044 0.000 1.064 56 M CA 1.688 56.974 55.300 -0.022 0.000 1.102 56 M CB -0.023 32.570 32.600 -0.012 0.000 1.369 56 M HN 0.203 nan 8.290 nan 0.000 0.408 57 I N -3.501 117.030 120.570 -0.066 0.000 3.968 57 I HA 0.331 4.501 4.170 0.000 0.000 0.328 57 I C 2.025 178.065 176.117 -0.128 0.000 1.290 57 I CA 0.430 61.679 61.300 -0.085 0.000 1.163 57 I CB -0.667 37.283 38.000 -0.084 0.000 1.024 57 I HN 0.107 nan 8.210 nan 0.000 0.413 58 A N 2.850 125.572 122.820 -0.164 0.000 1.892 58 A HA -0.065 4.255 4.320 0.000 0.000 0.218 58 A C 0.203 177.698 177.584 -0.147 0.000 1.188 58 A CA 2.020 53.924 52.037 -0.221 0.000 0.631 58 A CB -1.980 16.867 19.000 -0.255 0.000 0.822 58 A HN 0.414 nan 8.150 nan 0.000 0.447 59 P HA -0.060 nan 4.420 nan 0.000 0.221 59 P C 1.328 178.594 177.300 -0.057 0.000 1.150 59 P CA 0.557 63.617 63.100 -0.067 0.000 0.800 59 P CB -0.071 31.602 31.700 -0.044 0.000 0.787 60 I N -0.990 119.544 120.570 -0.060 0.000 2.252 60 I HA -0.158 4.012 4.170 0.000 0.000 0.245 60 I C 2.210 178.299 176.117 -0.048 0.000 1.102 60 I CA 1.384 62.658 61.300 -0.044 0.000 1.385 60 I CB -1.220 36.754 38.000 -0.042 0.000 1.064 60 I HN -0.017 nan 8.210 nan 0.000 0.414 61 L N 0.512 121.686 121.223 -0.082 0.000 2.191 61 L HA -0.211 4.129 4.340 0.000 0.000 0.212 61 L C 2.164 178.991 176.870 -0.070 0.000 1.103 61 L CA 1.075 55.861 54.840 -0.091 0.000 0.769 61 L CB -0.578 41.392 42.059 -0.148 0.000 0.908 61 L HN 0.231 nan 8.230 nan 0.000 0.438 62 D N -0.005 120.354 120.400 -0.068 0.000 2.144 62 D HA -0.181 4.459 4.640 0.000 0.000 0.199 62 D C 2.031 178.322 176.300 -0.015 0.000 0.984 62 D CA 1.104 55.075 54.000 -0.047 0.000 0.834 62 D CB -0.002 40.770 40.800 -0.048 0.000 0.955 62 D HN 0.450 nan 8.370 nan 0.000 0.465 63 E N 0.012 120.210 120.200 -0.003 0.000 2.106 63 E HA -0.126 4.224 4.350 0.000 0.000 0.192 63 E C 2.119 178.759 176.600 0.066 0.000 0.984 63 E CA 0.433 56.846 56.400 0.022 0.000 0.806 63 E CB 0.038 29.752 29.700 0.022 0.000 0.750 63 E HN 0.211 nan 8.360 nan 0.000 0.458 64 I N 1.003 121.622 120.570 0.081 0.000 2.439 64 I HA -0.179 3.992 4.170 0.000 0.000 0.251 64 I C 2.267 178.482 176.117 0.164 0.000 1.139 64 I CA 0.822 62.228 61.300 0.177 0.000 1.438 64 I CB -0.268 37.761 38.000 0.048 0.000 1.085 64 I HN 0.005 nan 8.210 nan 0.000 0.427 65 A N 0.031 122.886 122.820 0.058 0.000 2.070 65 A HA -0.197 4.123 4.320 0.000 0.000 0.220 65 A C 1.779 179.390 177.584 0.045 0.000 1.159 65 A CA 2.021 54.079 52.037 0.035 0.000 0.656 65 A CB -0.553 18.441 19.000 -0.010 0.000 0.800 65 A HN 0.375 nan 8.150 nan 0.000 0.453 66 D N -0.547 119.881 120.400 0.047 0.000 2.214 66 D HA -0.004 4.636 4.640 0.000 0.000 0.217 66 D C 1.760 178.068 176.300 0.014 0.000 0.973 66 D CA 1.128 55.141 54.000 0.022 0.000 0.880 66 D CB -0.532 40.272 40.800 0.007 0.000 1.031 66 D HN 0.535 nan 8.370 nan 0.000 0.468 67 E N -0.796 119.415 120.200 0.018 0.000 2.409 67 E HA -0.092 4.259 4.350 0.000 0.000 0.198 67 E C 0.154 176.579 176.600 -0.290 0.000 1.024 67 E CA 0.512 56.839 56.400 -0.122 0.000 0.861 67 E CB 0.088 29.700 29.700 -0.147 0.000 0.788 67 E HN 0.369 nan 8.360 nan 0.000 0.521 68 Y N 0.251 120.540 120.300 -0.018 0.000 2.736 68 Y HA 0.215 4.765 4.550 0.000 0.000 0.293 68 Y C -0.017 175.871 175.900 -0.021 0.000 1.062 68 Y CA -0.647 57.442 58.100 -0.019 0.000 1.247 68 Y CB 0.308 38.757 38.460 -0.018 0.000 1.200 68 Y HN -0.136 nan 8.280 nan 0.000 0.552 69 Q N 0.408 120.239 119.800 0.052 0.000 2.274 69 Q HA 0.346 4.686 4.340 0.000 0.000 0.280 69 Q C 1.413 177.426 176.000 0.022 0.000 1.047 69 Q CA 1.781 57.601 55.803 0.028 0.000 0.907 69 Q CB 0.458 29.196 28.738 -0.000 0.000 1.171 69 Q HN 0.741 nan 8.270 nan 0.000 0.381 70 G N 3.596 112.409 108.800 0.021 0.000 2.609 70 G HA2 -0.409 3.551 3.960 0.000 0.000 0.235 70 G HA3 -0.409 3.551 3.960 0.000 0.000 0.235 70 G C 0.928 175.844 174.900 0.027 0.000 1.177 70 G CA 0.610 45.719 45.100 0.015 0.000 0.707 70 G HN 0.638 nan 8.290 nan 0.000 0.513 71 K N -0.501 119.931 120.400 0.053 0.000 2.217 71 K HA 0.357 4.677 4.320 0.000 0.000 0.202 71 K C 0.559 177.205 176.600 0.077 0.000 1.051 71 K CA 1.140 57.475 56.287 0.079 0.000 0.952 71 K CB 0.257 32.839 32.500 0.137 0.000 0.736 71 K HN 0.472 nan 8.250 nan 0.000 0.453 72 L N -0.590 120.678 121.223 0.076 0.000 2.556 72 L HA 0.229 4.569 4.340 0.000 0.000 0.257 72 L C -1.386 175.491 176.870 0.012 0.000 0.955 72 L CA -0.378 54.479 54.840 0.027 0.000 0.850 72 L CB 2.441 44.495 42.059 -0.009 0.000 1.398 72 L HN -0.176 nan 8.230 nan 0.000 0.412 73 T N 2.964 117.507 114.554 -0.019 0.000 2.829 73 T HA 0.763 5.113 4.350 0.000 0.000 0.280 73 T C -1.349 173.316 174.700 -0.059 0.000 0.999 73 T CA -0.421 61.657 62.100 -0.037 0.000 0.983 73 T CB 1.134 69.972 68.868 -0.049 0.000 0.968 73 T HN 0.443 nan 8.240 nan 0.000 0.446 74 V N 4.367 124.240 119.914 -0.069 0.000 2.357 74 V HA 0.793 4.913 4.120 0.000 0.000 0.284 74 V C 0.413 176.429 176.094 -0.130 0.000 1.018 74 V CA -0.706 61.538 62.300 -0.094 0.000 0.841 74 V CB 0.739 32.508 31.823 -0.089 0.000 0.991 74 V HN 1.156 nan 8.190 nan 0.000 0.437 75 A N 5.465 128.192 122.820 -0.155 0.000 2.380 75 A HA 0.914 5.234 4.320 0.000 0.000 0.315 75 A C -0.550 176.898 177.584 -0.227 0.000 1.101 75 A CA -0.844 51.077 52.037 -0.194 0.000 0.771 75 A CB 1.607 20.477 19.000 -0.216 0.000 1.287 75 A HN 0.737 nan 8.150 nan 0.000 0.436 76 K N 0.449 120.701 120.400 -0.247 0.000 2.378 76 K HA 0.636 4.957 4.320 0.000 0.000 0.252 76 K C -1.830 174.752 176.600 -0.029 0.000 0.931 76 K CA -0.404 55.758 56.287 -0.208 0.000 0.794 76 K CB 2.545 34.802 32.500 -0.405 0.000 1.181 76 K HN 0.575 nan 8.250 nan 0.000 0.425 77 L N 2.727 124.009 121.223 0.098 0.000 2.404 77 L HA 0.380 4.720 4.340 0.000 0.000 0.272 77 L C -1.266 175.706 176.870 0.170 0.000 0.980 77 L CA -0.607 54.307 54.840 0.123 0.000 0.836 77 L CB 1.447 43.491 42.059 -0.025 0.000 1.238 77 L HN 0.609 nan 8.230 nan 0.000 0.408 78 N N 4.026 122.749 118.700 0.037 0.000 2.415 78 N HA 0.184 4.924 4.740 0.000 0.000 0.246 78 N C 1.412 176.828 175.510 -0.157 0.000 1.078 78 N CA -0.360 52.469 53.050 -0.369 0.000 0.942 78 N CB 0.770 38.992 38.487 -0.441 0.000 1.140 78 N HN 0.724 nan 8.380 nan 0.000 0.501 79 I N 0.186 120.685 120.570 -0.119 0.000 2.756 79 I HA -0.086 4.084 4.170 0.000 0.000 0.262 79 I C 0.674 176.812 176.117 0.035 0.000 1.225 79 I CA 0.903 62.221 61.300 0.031 0.000 1.472 79 I CB -0.053 38.001 38.000 0.090 0.000 1.094 79 I HN 0.390 nan 8.210 nan 0.000 0.454 80 D N 1.967 122.366 120.400 -0.001 0.000 2.084 80 D HA -0.192 4.448 4.640 0.000 0.000 0.196 80 D C 2.291 178.607 176.300 0.027 0.000 0.985 80 D CA 1.975 56.010 54.000 0.058 0.000 0.826 80 D CB -0.326 40.525 40.800 0.085 0.000 0.978 80 D HN 0.716 nan 8.370 nan 0.000 0.456 81 Q N -0.238 119.559 119.800 -0.005 0.000 2.451 81 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 81 Q C -0.104 175.911 176.000 0.026 0.000 0.947 81 Q CA 0.536 56.344 55.803 0.008 0.000 0.937 81 Q CB 0.206 28.943 28.738 -0.002 0.000 1.025 81 Q HN 0.027 nan 8.270 nan 0.000 0.511 82 N N 1.404 120.125 118.700 0.035 0.000 2.752 82 N HA 0.151 4.891 4.740 0.000 0.000 0.260 82 N C -2.382 173.164 175.510 0.060 0.000 1.562 82 N CA -0.936 52.147 53.050 0.055 0.000 0.788 82 N CB 1.585 40.120 38.487 0.080 0.000 1.192 82 N HN 0.123 nan 8.380 nan 0.000 0.503 83 P HA 0.028 nan 4.420 nan 0.000 0.237 83 P C 1.273 178.591 177.300 0.030 0.000 1.178 83 P CA 0.513 63.639 63.100 0.043 0.000 0.766 83 P CB 0.309 32.028 31.700 0.032 0.000 0.876 84 G N -0.189 108.627 108.800 0.027 0.000 2.464 84 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 84 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 84 G C 1.294 176.188 174.900 -0.010 0.000 1.138 84 G CA 0.798 45.902 45.100 0.007 0.000 0.793 84 G HN 0.199 nan 8.290 nan 0.000 0.539 85 T N 1.320 115.876 114.554 0.004 0.000 2.901 85 T HA 0.226 4.576 4.350 0.000 0.000 0.252 85 T C 2.861 177.580 174.700 0.031 0.000 1.035 85 T CA 0.953 63.036 62.100 -0.027 0.000 1.142 85 T CB -0.266 68.516 68.868 -0.143 0.000 0.869 85 T HN 0.282 nan 8.240 nan 0.000 0.442 86 A N 2.503 125.321 122.820 -0.004 0.000 1.892 86 A HA -0.049 4.271 4.320 0.000 0.000 0.218 86 A C 0.082 177.587 177.584 -0.132 0.000 1.188 86 A CA 1.466 53.365 52.037 -0.230 0.000 0.631 86 A CB -1.724 17.120 19.000 -0.259 0.000 0.822 86 A HN 0.361 nan 8.150 nan 0.000 0.447 87 P HA -0.159 nan 4.420 nan 0.000 0.217 87 P C 1.012 178.251 177.300 -0.101 0.000 1.148 87 P CA 1.522 64.578 63.100 -0.073 0.000 0.828 87 P CB -0.087 31.581 31.700 -0.052 0.000 0.783 88 K N -2.021 118.297 120.400 -0.137 0.000 2.283 88 K HA -0.097 4.223 4.320 0.000 0.000 0.202 88 K C 1.121 177.453 176.600 -0.447 0.000 1.048 88 K CA 1.115 57.227 56.287 -0.293 0.000 0.948 88 K CB -0.288 31.982 32.500 -0.383 0.000 0.742 88 K HN 0.293 nan 8.250 nan 0.000 0.458 89 Y N -0.402 119.845 120.300 -0.089 0.000 2.507 89 Y HA 0.204 4.754 4.550 0.000 0.000 0.254 89 Y C 0.999 176.844 175.900 -0.093 0.000 1.171 89 Y CA -0.081 57.980 58.100 -0.065 0.000 1.238 89 Y CB 1.127 39.564 38.460 -0.039 0.000 1.148 89 Y HN 0.107 nan 8.280 nan 0.000 0.525 90 G N 1.506 110.294 108.800 -0.021 0.000 2.295 90 G HA2 -0.325 3.636 3.960 0.000 0.000 0.287 90 G HA3 -0.325 3.636 3.960 0.000 0.000 0.287 90 G C -0.175 174.698 174.900 -0.044 0.000 1.055 90 G CA -0.156 44.925 45.100 -0.032 0.000 0.922 90 G HN 0.276 nan 8.290 nan 0.000 0.503 91 I N -0.313 120.201 120.570 -0.094 0.000 2.533 91 I HA 0.213 4.383 4.170 0.000 0.000 0.284 91 I C 1.775 177.852 176.117 -0.067 0.000 1.109 91 I CA 0.080 61.304 61.300 -0.127 0.000 1.412 91 I CB 0.762 38.592 38.000 -0.283 0.000 1.396 91 I HN 0.303 nan 8.210 nan 0.000 0.543 92 R N 4.247 124.723 120.500 -0.040 0.000 2.312 92 R HA 0.430 4.770 4.340 0.000 0.000 0.205 92 R C 0.664 176.967 176.300 0.005 0.000 0.904 92 R CA 0.049 56.141 56.100 -0.014 0.000 1.052 92 R CB 0.290 30.585 30.300 -0.009 0.000 1.014 92 R HN 0.850 nan 8.270 nan 0.000 0.503 93 G N 1.081 109.883 108.800 0.005 0.000 2.317 93 G HA2 0.336 4.297 3.960 0.000 0.000 0.293 93 G HA3 0.336 4.297 3.960 0.000 0.000 0.293 93 G C -1.835 173.083 174.900 0.031 0.000 1.287 93 G CA -0.958 44.163 45.100 0.034 0.000 0.850 93 G HN 0.088 nan 8.290 nan 0.000 0.515 94 I N -1.697 118.896 120.570 0.039 0.000 2.828 94 I HA 0.748 4.918 4.170 0.000 0.000 0.302 94 I C -2.540 173.589 176.117 0.019 0.000 1.101 94 I CA -2.601 58.719 61.300 0.034 0.000 1.031 94 I CB 2.349 40.349 38.000 -0.001 0.000 1.231 94 I HN 0.386 nan 8.210 nan 0.000 0.427 95 P HA 0.252 nan 4.420 nan 0.000 0.275 95 P C -0.736 176.606 177.300 0.069 0.000 1.228 95 P CA -0.058 63.083 63.100 0.069 0.000 0.786 95 P CB 1.036 32.762 31.700 0.042 0.000 0.927 96 T N 3.247 117.889 114.554 0.147 0.000 2.809 96 T HA 0.420 4.770 4.350 0.000 0.000 0.284 96 T C -0.018 174.814 174.700 0.220 0.000 0.992 96 T CA -0.440 61.748 62.100 0.146 0.000 0.957 96 T CB 0.348 69.288 68.868 0.120 0.000 0.942 96 T HN 0.195 nan 8.240 nan 0.000 0.439 97 L N 4.212 125.486 121.223 0.085 0.000 2.275 97 L HA 0.524 4.864 4.340 0.000 0.000 0.288 97 L C -0.827 176.118 176.870 0.125 0.000 1.046 97 L CA -0.951 53.936 54.840 0.077 0.000 0.805 97 L CB 0.827 42.864 42.059 -0.037 0.000 1.193 97 L HN 0.269 nan 8.230 nan 0.000 0.426 98 L N 4.367 125.708 121.223 0.196 0.000 2.333 98 L HA 0.456 4.796 4.340 0.000 0.000 0.280 98 L C -0.495 176.429 176.870 0.089 0.000 1.004 98 L CA -0.327 54.588 54.840 0.125 0.000 0.820 98 L CB 1.740 43.914 42.059 0.193 0.000 1.247 98 L HN 0.376 nan 8.230 nan 0.000 0.416 99 L N 4.450 125.673 121.223 0.000 0.000 2.264 99 L HA 0.540 4.881 4.340 0.000 0.000 0.289 99 L C -1.041 175.728 176.870 -0.169 0.000 1.044 99 L CA 0.411 55.247 54.840 -0.007 0.000 0.807 99 L CB 0.230 42.272 42.059 -0.029 0.000 1.192 99 L HN 0.311 nan 8.230 nan 0.000 0.425 100 F N 4.506 124.446 119.950 -0.018 0.000 2.458 100 F HA 0.508 5.035 4.527 0.000 0.000 0.330 100 F C 0.936 176.718 175.800 -0.030 0.000 1.082 100 F CA -0.443 57.547 58.000 -0.018 0.000 0.995 100 F CB 1.737 40.708 39.000 -0.048 0.000 1.170 100 F HN 0.479 nan 8.300 nan 0.000 0.478 101 K N 0.760 121.257 120.400 0.162 0.000 2.344 101 K HA 0.151 4.471 4.320 0.000 0.000 0.229 101 K C 0.547 177.198 176.600 0.084 0.000 1.112 101 K CA 0.141 56.478 56.287 0.083 0.000 0.850 101 K CB -0.108 32.414 32.500 0.037 0.000 1.311 101 K HN 0.515 nan 8.250 nan 0.000 0.448 102 N N 0.465 119.221 118.700 0.094 0.000 1.896 102 N HA 0.011 4.751 4.740 0.000 0.000 0.244 102 N C 1.179 176.771 175.510 0.136 0.000 1.164 102 N CA 0.430 53.532 53.050 0.086 0.000 0.981 102 N CB -1.027 37.503 38.487 0.071 0.000 1.319 102 N HN 0.167 nan 8.380 nan 0.000 0.437 103 G N -0.858 108.035 108.800 0.155 0.000 3.591 103 G HA2 0.178 4.138 3.960 0.000 0.000 0.282 103 G HA3 0.178 4.138 3.960 0.000 0.000 0.282 103 G C -0.465 174.651 174.900 0.359 0.000 1.238 103 G CA -0.187 45.053 45.100 0.233 0.000 0.993 103 G HN 0.213 nan 8.290 nan 0.000 0.542 104 E N 0.136 120.538 120.200 0.338 0.000 2.248 104 E HA 0.253 4.604 4.350 0.000 0.000 0.267 104 E C -0.852 175.766 176.600 0.029 0.000 0.877 104 E CA -0.760 55.771 56.400 0.219 0.000 0.759 104 E CB 2.804 32.575 29.700 0.117 0.000 1.182 104 E HN -0.114 nan 8.360 nan 0.000 0.418 105 V N 2.844 122.667 119.914 -0.152 0.000 2.403 105 V HA 0.041 4.161 4.120 0.000 0.000 0.265 105 V C 1.224 177.205 176.094 -0.189 0.000 1.034 105 V CA 0.567 62.608 62.300 -0.432 0.000 1.036 105 V CB 0.341 31.971 31.823 -0.321 0.000 1.032 105 V HN 0.866 nan 8.190 nan 0.000 0.478 106 A N 4.747 127.460 122.820 -0.179 0.000 1.855 106 A HA 0.571 4.891 4.320 0.000 0.000 0.213 106 A C 1.143 178.687 177.584 -0.067 0.000 1.195 106 A CA 1.255 53.235 52.037 -0.095 0.000 0.610 106 A CB 0.021 18.964 19.000 -0.095 0.000 0.837 106 A HN 1.104 nan 8.150 nan 0.000 0.444 107 A N -2.672 120.123 122.820 -0.042 0.000 2.583 107 A HA 0.678 4.998 4.320 0.000 0.000 0.289 107 A C -0.752 176.943 177.584 0.185 0.000 1.151 107 A CA -0.194 51.899 52.037 0.093 0.000 0.695 107 A CB 0.855 19.920 19.000 0.107 0.000 1.290 107 A HN 0.196 nan 8.150 nan 0.000 0.419 108 T N 1.353 116.041 114.554 0.223 0.000 2.921 108 T HA 0.568 4.918 4.350 0.000 0.000 0.297 108 T C -1.100 173.551 174.700 -0.081 0.000 1.013 108 T CA -0.535 61.612 62.100 0.080 0.000 0.990 108 T CB 1.419 70.304 68.868 0.028 0.000 1.023 108 T HN 0.462 nan 8.240 nan 0.000 0.447 109 K N 3.028 123.285 120.400 -0.240 0.000 2.413 109 K HA 0.600 4.921 4.320 0.000 0.000 0.257 109 K C -1.166 175.328 176.600 -0.177 0.000 0.946 109 K CA -0.734 55.324 56.287 -0.381 0.000 0.823 109 K CB 1.510 33.557 32.500 -0.756 0.000 1.109 109 K HN 0.463 nan 8.250 nan 0.000 0.427 110 V N 2.405 122.244 119.914 -0.125 0.000 2.435 110 V HA 0.782 4.902 4.120 0.000 0.000 0.290 110 V C 0.548 176.602 176.094 -0.066 0.000 1.030 110 V CA -0.200 62.062 62.300 -0.065 0.000 0.881 110 V CB 0.798 32.598 31.823 -0.038 0.000 0.983 110 V HN 0.932 nan 8.190 nan 0.000 0.445 111 G N 3.458 112.232 108.800 -0.042 0.000 2.690 111 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 111 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 111 G C -0.229 174.641 174.900 -0.049 0.000 1.277 111 G CA -0.388 44.691 45.100 -0.035 0.000 0.799 111 G HN 1.567 nan 8.290 nan 0.000 0.613 112 A N 0.431 123.230 122.820 -0.034 0.000 2.407 112 A HA 0.865 5.185 4.320 0.000 0.000 0.248 112 A C 0.706 178.263 177.584 -0.045 0.000 1.082 112 A CA 0.792 52.806 52.037 -0.039 0.000 0.785 112 A CB 0.333 19.319 19.000 -0.024 0.000 1.020 112 A HN 2.301 nan 8.150 nan 0.000 0.489 113 L N -0.164 121.029 121.223 -0.050 0.000 2.491 113 L HA 0.793 5.133 4.340 0.000 0.000 0.254 113 L C -0.037 176.813 176.870 -0.033 0.000 1.048 113 L CA -0.794 54.017 54.840 -0.047 0.000 0.855 113 L CB 1.595 43.609 42.059 -0.073 0.000 1.466 113 L HN 0.709 nan 8.230 nan 0.000 0.409 114 S N 0.353 116.040 115.700 -0.021 0.000 2.576 114 S HA 0.121 4.591 4.470 0.000 0.000 0.272 114 S C 0.881 175.479 174.600 -0.004 0.000 1.352 114 S CA -0.052 58.143 58.200 -0.009 0.000 1.021 114 S CB 0.837 64.036 63.200 -0.001 0.000 0.887 114 S HN 0.915 nan 8.310 nan 0.000 0.542 115 K N 0.910 121.313 120.400 0.004 0.000 2.362 115 K HA -0.021 4.299 4.320 0.000 0.000 0.200 115 K C 1.501 178.124 176.600 0.038 0.000 1.046 115 K CA 1.413 57.711 56.287 0.018 0.000 0.952 115 K CB -1.003 31.508 32.500 0.019 0.000 0.753 115 K HN 0.727 nan 8.250 nan 0.000 0.466 116 G N 1.228 110.047 108.800 0.032 0.000 2.441 116 G HA2 -0.218 3.742 3.960 0.000 0.000 0.212 116 G HA3 -0.218 3.742 3.960 0.000 0.000 0.212 116 G C 1.513 176.444 174.900 0.050 0.000 1.164 116 G CA 0.261 45.387 45.100 0.043 0.000 0.811 116 G HN 0.413 nan 8.290 nan 0.000 0.535 117 Q N -0.540 119.281 119.800 0.036 0.000 2.170 117 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 117 Q C 2.327 178.368 176.000 0.069 0.000 0.976 117 Q CA 0.879 56.707 55.803 0.041 0.000 0.858 117 Q CB -0.201 28.543 28.738 0.010 0.000 0.907 117 Q HN 0.358 nan 8.270 nan 0.000 0.433 118 L N 0.726 121.980 121.223 0.051 0.000 2.083 118 L HA -0.163 4.177 4.340 0.000 0.000 0.209 118 L C 1.667 178.626 176.870 0.148 0.000 1.083 118 L CA 1.881 56.770 54.840 0.081 0.000 0.752 118 L CB -0.309 41.764 42.059 0.024 0.000 0.899 118 L HN 0.081 nan 8.230 nan 0.000 0.433 119 K N -0.656 119.813 120.400 0.114 0.000 2.025 119 K HA -0.193 4.127 4.320 0.000 0.000 0.207 119 K C 2.080 178.753 176.600 0.122 0.000 1.049 119 K CA 1.551 57.920 56.287 0.136 0.000 0.933 119 K CB -0.167 32.437 32.500 0.173 0.000 0.714 119 K HN 0.381 nan 8.250 nan 0.000 0.438 120 E N 0.278 120.546 120.200 0.114 0.000 2.160 120 E HA -0.202 4.149 4.350 0.000 0.000 0.195 120 E C 1.742 178.404 176.600 0.103 0.000 0.991 120 E CA 0.913 57.368 56.400 0.092 0.000 0.810 120 E CB -0.076 29.672 29.700 0.080 0.000 0.742 120 E HN 0.269 nan 8.360 nan 0.000 0.466 121 F N 0.515 120.456 119.950 -0.015 0.000 2.134 121 F HA -0.147 4.380 4.527 0.000 0.000 0.299 121 F C 1.691 177.462 175.800 -0.048 0.000 1.097 121 F CA 1.160 59.142 58.000 -0.031 0.000 1.264 121 F CB 0.045 39.021 39.000 -0.040 0.000 1.001 121 F HN -0.032 nan 8.300 nan 0.000 0.479 122 L N -0.075 121.037 121.223 -0.185 0.000 2.179 122 L HA -0.127 4.213 4.340 0.000 0.000 0.208 122 L C 1.901 178.663 176.870 -0.180 0.000 1.096 122 L CA 1.041 55.686 54.840 -0.325 0.000 0.779 122 L CB -0.702 41.138 42.059 -0.365 0.000 0.922 122 L HN 0.028 nan 8.230 nan 0.000 0.443 123 D N 0.322 120.695 120.400 -0.045 0.000 2.117 123 D HA -0.158 4.482 4.640 0.000 0.000 0.197 123 D C 2.199 178.474 176.300 -0.041 0.000 0.987 123 D CA 1.472 55.480 54.000 0.013 0.000 0.829 123 D CB 0.010 40.839 40.800 0.049 0.000 0.961 123 D HN 0.286 nan 8.370 nan 0.000 0.460 124 A N -0.087 122.684 122.820 -0.081 0.000 2.067 124 A HA -0.011 4.309 4.320 0.000 0.000 0.217 124 A C 0.940 178.452 177.584 -0.120 0.000 1.156 124 A CA 0.597 52.585 52.037 -0.080 0.000 0.683 124 A CB -0.010 18.954 19.000 -0.060 0.000 0.808 124 A HN 0.150 nan 8.150 nan 0.000 0.455 125 N N 0.000 118.577 118.700 -0.205 0.000 1.763 125 N HA 0.000 4.740 4.740 0.000 0.000 0.220 125 N CA 0.000 52.924 53.050 -0.210 0.000 0.885 125 N CB 0.000 38.292 38.487 -0.326 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667