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 1hfe_1_T DATA FIRST_RESID 36 DATA SEQUENCE VKQIKDYMLD RINGVYGADA KFPVRASQDN TQVKALYKSY LEKPLGHKSH DATA SEQUENCE DLLHTHWFDK SKGVKELTTA GKLPNPRASE FEGPYPYE 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.084 176.094 -0.016 0.000 1.182 36 V CA 0.000 62.310 62.300 0.016 0.000 1.235 36 V CB 0.000 31.847 31.823 0.040 0.000 1.184 37 K N 3.253 123.620 120.400 -0.054 0.000 2.249 37 K HA 0.473 4.789 4.320 -0.007 0.000 0.280 37 K C -0.282 176.249 176.600 -0.115 0.000 1.033 37 K CA -0.600 55.560 56.287 -0.212 0.000 0.946 37 K CB 1.026 33.182 32.500 -0.574 0.000 1.005 37 K HN 0.785 nan 8.250 nan 0.000 0.469 38 Q N 2.313 122.056 119.800 -0.095 0.000 2.256 38 Q HA 0.150 4.485 4.340 -0.007 0.000 0.232 38 Q C 1.644 177.695 176.000 0.085 0.000 0.965 38 Q CA -0.499 55.323 55.803 0.031 0.000 0.908 38 Q CB 0.710 29.470 28.738 0.037 0.000 1.209 38 Q HN 0.491 nan 8.270 nan 0.000 0.489 39 I N 0.840 121.521 120.570 0.184 0.000 2.185 39 I HA -0.340 3.825 4.170 -0.007 0.000 0.246 39 I C 2.104 178.292 176.117 0.119 0.000 1.088 39 I CA 1.745 63.170 61.300 0.207 0.000 1.347 39 I CB -0.765 37.328 38.000 0.155 0.000 1.041 39 I HN 0.738 nan 8.210 nan 0.000 0.415 40 K N 0.683 121.149 120.400 0.110 0.000 2.152 40 K HA -0.210 4.106 4.320 -0.007 0.000 0.206 40 K C 1.583 178.188 176.600 0.009 0.000 1.048 40 K CA 1.609 57.944 56.287 0.080 0.000 0.933 40 K CB 0.040 32.652 32.500 0.186 0.000 0.721 40 K HN 0.343 nan 8.250 nan 0.000 0.447 41 D N -0.429 119.944 120.400 -0.046 0.000 2.149 41 D HA -0.141 4.494 4.640 -0.007 0.000 0.201 41 D C 1.764 177.985 176.300 -0.131 0.000 0.972 41 D CA 1.088 55.009 54.000 -0.132 0.000 0.835 41 D CB -0.232 40.416 40.800 -0.253 0.000 0.966 41 D HN 0.267 nan 8.370 nan 0.000 0.476 42 Y N 0.842 121.131 120.300 -0.019 0.000 2.242 42 Y HA -0.033 4.513 4.550 -0.007 0.000 0.291 42 Y C 2.553 178.421 175.900 -0.054 0.000 1.137 42 Y CA 0.670 58.751 58.100 -0.031 0.000 1.181 42 Y CB -0.426 38.015 38.460 -0.032 0.000 0.989 42 Y HN -0.092 nan 8.280 nan 0.000 0.527 43 M N -0.903 118.736 119.600 0.065 0.000 2.117 43 M HA -0.216 4.259 4.480 -0.007 0.000 0.262 43 M C 2.041 178.328 176.300 -0.022 0.000 1.065 43 M CA 1.667 56.943 55.300 -0.039 0.000 1.114 43 M CB -0.582 31.917 32.600 -0.168 0.000 1.361 43 M HN 0.227 nan 8.290 nan 0.000 0.408 44 L N -0.142 121.076 121.223 -0.008 0.000 2.083 44 L HA -0.231 4.105 4.340 -0.007 0.000 0.209 44 L C 1.955 178.839 176.870 0.024 0.000 1.083 44 L CA 0.921 55.767 54.840 0.011 0.000 0.752 44 L CB -0.759 41.305 42.059 0.008 0.000 0.899 44 L HN 0.265 nan 8.230 nan 0.000 0.433 45 D N -0.023 120.393 120.400 0.026 0.000 2.123 45 D HA -0.163 4.473 4.640 -0.007 0.000 0.196 45 D C 2.366 178.688 176.300 0.037 0.000 0.992 45 D CA 1.160 55.185 54.000 0.041 0.000 0.833 45 D CB -0.069 40.778 40.800 0.078 0.000 0.954 45 D HN 0.232 nan 8.370 nan 0.000 0.455 46 R N -0.004 120.512 120.500 0.027 0.000 2.066 46 R HA 0.020 4.356 4.340 -0.007 0.000 0.232 46 R C 2.585 178.866 176.300 -0.033 0.000 1.131 46 R CA 0.618 56.715 56.100 -0.006 0.000 0.955 46 R CB -0.288 29.998 30.300 -0.023 0.000 0.851 46 R HN 0.233 nan 8.270 nan 0.000 0.432 47 I N 1.415 121.968 120.570 -0.027 0.000 2.226 47 I HA -0.289 3.877 4.170 -0.007 0.000 0.245 47 I C 1.720 177.847 176.117 0.015 0.000 1.100 47 I CA 1.149 62.422 61.300 -0.045 0.000 1.374 47 I CB -0.328 37.691 38.000 0.031 0.000 1.057 47 I HN 0.170 nan 8.210 nan 0.000 0.413 48 N N 1.016 119.770 118.700 0.090 0.000 2.309 48 N HA -0.096 4.640 4.740 -0.007 0.000 0.182 48 N C 1.877 177.443 175.510 0.093 0.000 1.018 48 N CA 1.404 54.540 53.050 0.143 0.000 0.876 48 N CB -0.530 38.017 38.487 0.100 0.000 0.972 48 N HN 0.429 nan 8.380 nan 0.000 0.434 49 G N 0.718 109.540 108.800 0.037 0.000 2.408 49 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.217 49 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.217 49 G C 1.712 176.617 174.900 0.008 0.000 1.150 49 G CA 0.583 45.699 45.100 0.026 0.000 0.776 49 G HN 0.175 nan 8.290 nan 0.000 0.542 50 V N -0.086 119.788 119.914 -0.067 0.000 2.307 50 V HA -0.157 3.958 4.120 -0.007 0.000 0.245 50 V C 2.410 178.433 176.094 -0.117 0.000 1.045 50 V CA 1.374 63.587 62.300 -0.145 0.000 1.024 50 V CB -0.746 30.891 31.823 -0.311 0.000 0.651 50 V HN 0.386 nan 8.190 nan 0.000 0.449 51 Y N 1.540 121.851 120.300 0.018 0.000 2.274 51 Y HA -0.053 4.493 4.550 -0.006 0.000 0.290 51 Y C 2.521 178.443 175.900 0.038 0.000 1.145 51 Y CA 1.100 59.212 58.100 0.019 0.000 1.203 51 Y CB -1.243 37.221 38.460 0.008 0.000 0.984 51 Y HN 0.256 nan 8.280 nan 0.000 0.533 52 G N -0.593 108.313 108.800 0.177 0.000 2.422 52 G HA2 -0.198 3.757 3.960 -0.007 0.000 0.218 52 G HA3 -0.198 3.757 3.960 -0.007 0.000 0.218 52 G C 1.927 176.903 174.900 0.126 0.000 1.146 52 G CA 0.958 46.133 45.100 0.125 0.000 0.769 52 G HN 0.465 nan 8.290 nan 0.000 0.547 53 A N 1.078 123.978 122.820 0.134 0.000 1.873 53 A HA -0.032 4.283 4.320 -0.007 0.000 0.215 53 A C 2.053 179.849 177.584 0.354 0.000 1.186 53 A CA 2.138 54.293 52.037 0.198 0.000 0.616 53 A CB -0.615 18.510 19.000 0.209 0.000 0.823 53 A HN 0.380 nan 8.150 nan 0.000 0.442 54 D N 0.290 120.841 120.400 0.251 0.000 2.116 54 D HA -0.140 4.495 4.640 -0.007 0.000 0.193 54 D C 1.950 178.389 176.300 0.232 0.000 0.998 54 D CA 2.094 56.207 54.000 0.188 0.000 0.836 54 D CB -0.309 40.553 40.800 0.103 0.000 0.951 54 D HN 0.335 nan 8.370 nan 0.000 0.449 55 A N -0.034 122.896 122.820 0.183 0.000 1.978 55 A HA -0.185 4.130 4.320 -0.007 0.000 0.220 55 A C 2.077 179.742 177.584 0.134 0.000 1.170 55 A CA 1.616 53.734 52.037 0.135 0.000 0.636 55 A CB -0.437 18.625 19.000 0.102 0.000 0.810 55 A HN 0.336 nan 8.150 nan 0.000 0.448 56 K N -1.745 118.747 120.400 0.153 0.000 2.404 56 K HA 0.177 4.493 4.320 -0.007 0.000 0.194 56 K C -0.729 175.922 176.600 0.085 0.000 1.023 56 K CA -0.337 56.003 56.287 0.087 0.000 1.094 56 K CB 0.098 32.613 32.500 0.026 0.000 0.841 56 K HN 0.402 nan 8.250 nan 0.000 0.523 57 F N 1.798 121.758 119.950 0.017 0.000 2.504 57 F HA 0.084 4.606 4.527 -0.009 0.000 0.369 57 F C -1.359 174.448 175.800 0.013 0.000 1.082 57 F CA -2.076 55.933 58.000 0.014 0.000 1.216 57 F CB 0.947 39.956 39.000 0.015 0.000 1.108 57 F HN -0.102 nan 8.300 nan 0.000 0.554 58 P HA -0.116 nan 4.420 nan 0.000 0.217 58 P C -0.417 176.955 177.300 0.119 0.000 1.150 58 P CA 1.097 64.254 63.100 0.095 0.000 0.832 58 P CB 0.181 31.910 31.700 0.048 0.000 0.787 59 V N 1.219 121.238 119.914 0.174 0.000 2.347 59 V HA 0.213 4.329 4.120 -0.007 0.000 0.280 59 V C 1.214 177.376 176.094 0.113 0.000 1.021 59 V CA -0.428 61.947 62.300 0.125 0.000 0.847 59 V CB 1.662 33.552 31.823 0.111 0.000 0.990 59 V HN -0.028 nan 8.190 nan 0.000 0.444 60 R N 2.751 123.286 120.500 0.058 0.000 2.189 60 R HA 0.380 4.716 4.340 -0.007 0.000 0.203 60 R C 0.629 176.912 176.300 -0.028 0.000 1.012 60 R CA 0.581 56.688 56.100 0.012 0.000 1.015 60 R CB 0.362 30.677 30.300 0.027 0.000 0.938 60 R HN 0.673 nan 8.270 nan 0.000 0.472 61 A N 0.019 122.832 122.820 -0.011 0.000 2.355 61 A HA 0.472 4.788 4.320 -0.007 0.000 0.324 61 A C 0.846 178.420 177.584 -0.018 0.000 1.117 61 A CA -0.530 51.495 52.037 -0.019 0.000 0.785 61 A CB 1.462 20.456 19.000 -0.010 0.000 1.254 61 A HN 0.068 nan 8.150 nan 0.000 0.453 62 S N 0.976 116.661 115.700 -0.025 0.000 2.383 62 S HA -0.206 4.260 4.470 -0.007 0.000 0.229 62 S C 2.079 176.673 174.600 -0.011 0.000 1.030 62 S CA 1.792 59.981 58.200 -0.017 0.000 1.002 62 S CB -0.239 62.950 63.200 -0.018 0.000 0.829 62 S HN 0.864 nan 8.310 nan 0.000 0.467 63 Q N 1.210 120.997 119.800 -0.022 0.000 2.364 63 Q HA -0.131 4.205 4.340 -0.007 0.000 0.209 63 Q C 0.097 176.091 176.000 -0.011 0.000 0.977 63 Q CA 1.245 57.029 55.803 -0.031 0.000 0.885 63 Q CB -0.456 28.261 28.738 -0.036 0.000 0.941 63 Q HN 0.486 nan 8.270 nan 0.000 0.464 64 D N 0.905 121.307 120.400 0.004 0.000 2.363 64 D HA 0.018 4.654 4.640 -0.007 0.000 0.214 64 D C -0.115 176.204 176.300 0.032 0.000 1.093 64 D CA -0.099 53.911 54.000 0.018 0.000 0.837 64 D CB -0.072 40.740 40.800 0.020 0.000 0.948 64 D HN 0.194 nan 8.370 nan 0.000 0.507 65 N N 1.663 120.384 118.700 0.035 0.000 2.399 65 N HA -0.022 4.714 4.740 -0.007 0.000 0.259 65 N C 0.961 176.505 175.510 0.056 0.000 1.160 65 N CA 0.266 53.346 53.050 0.050 0.000 0.946 65 N CB 0.914 39.433 38.487 0.052 0.000 1.156 65 N HN -0.167 nan 8.380 nan 0.000 0.489 66 T N 3.333 117.918 114.554 0.052 0.000 2.699 66 T HA -0.217 4.129 4.350 -0.007 0.000 0.268 66 T C 1.535 176.270 174.700 0.058 0.000 1.036 66 T CA 1.518 63.648 62.100 0.050 0.000 1.147 66 T CB 0.035 68.928 68.868 0.042 0.000 0.862 66 T HN 0.616 nan 8.240 nan 0.000 0.446 67 Q N -0.002 119.832 119.800 0.056 0.000 2.167 67 Q HA -0.015 4.321 4.340 -0.007 0.000 0.202 67 Q C 2.562 178.607 176.000 0.075 0.000 0.970 67 Q CA 0.862 56.696 55.803 0.052 0.000 0.855 67 Q CB -0.220 28.541 28.738 0.039 0.000 0.911 67 Q HN 0.367 nan 8.270 nan 0.000 0.438 68 V N 1.229 121.203 119.914 0.100 0.000 2.453 68 V HA -0.231 3.885 4.120 -0.007 0.000 0.247 68 V C 1.995 178.241 176.094 0.253 0.000 1.048 68 V CA 1.604 64.008 62.300 0.173 0.000 1.049 68 V CB -0.353 31.575 31.823 0.175 0.000 0.672 68 V HN 0.280 nan 8.190 nan 0.000 0.457 69 K N 0.401 120.898 120.400 0.162 0.000 2.103 69 K HA -0.156 4.159 4.320 -0.007 0.000 0.207 69 K C 2.282 178.979 176.600 0.162 0.000 1.048 69 K CA 1.516 57.895 56.287 0.153 0.000 0.930 69 K CB -0.389 32.160 32.500 0.081 0.000 0.716 69 K HN 0.482 nan 8.250 nan 0.000 0.444 70 A N 1.460 124.348 122.820 0.114 0.000 1.930 70 A HA -0.142 4.173 4.320 -0.007 0.000 0.217 70 A C 2.098 179.733 177.584 0.085 0.000 1.175 70 A CA 1.068 53.156 52.037 0.085 0.000 0.627 70 A CB -0.459 18.572 19.000 0.052 0.000 0.815 70 A HN 0.263 nan 8.150 nan 0.000 0.443 71 L N -1.488 119.781 121.223 0.078 0.000 2.017 71 L HA -0.146 4.189 4.340 -0.007 0.000 0.208 71 L C 2.246 179.105 176.870 -0.018 0.000 1.073 71 L CA 2.038 56.880 54.840 0.003 0.000 0.745 71 L CB -0.864 41.158 42.059 -0.062 0.000 0.894 71 L HN 0.441 nan 8.230 nan 0.000 0.432 72 Y N -0.017 120.332 120.300 0.082 0.000 2.220 72 Y HA -0.176 4.370 4.550 -0.006 0.000 0.291 72 Y C 2.725 178.665 175.900 0.067 0.000 1.129 72 Y CA 1.952 60.098 58.100 0.075 0.000 1.161 72 Y CB -0.325 38.168 38.460 0.055 0.000 0.997 72 Y HN 0.217 nan 8.280 nan 0.000 0.522 73 K N 0.071 120.592 120.400 0.202 0.000 2.057 73 K HA -0.146 4.169 4.320 -0.007 0.000 0.206 73 K C 1.940 178.601 176.600 0.101 0.000 1.050 73 K CA 1.710 58.075 56.287 0.130 0.000 0.935 73 K CB -0.157 32.404 32.500 0.101 0.000 0.715 73 K HN 0.347 nan 8.250 nan 0.000 0.439 74 S N -1.640 114.123 115.700 0.105 0.000 2.540 74 S HA 0.037 4.503 4.470 -0.007 0.000 0.218 74 S C 1.092 175.798 174.600 0.177 0.000 0.977 74 S CA -0.363 57.901 58.200 0.108 0.000 0.918 74 S CB 0.143 63.393 63.200 0.085 0.000 0.806 74 S HN 0.480 nan 8.310 nan 0.000 0.496 75 Y N 0.553 120.835 120.300 -0.031 0.000 3.260 75 Y HA 0.438 4.986 4.550 -0.003 0.000 0.202 75 Y C 1.299 177.154 175.900 -0.075 0.000 0.962 75 Y CA -0.177 57.888 58.100 -0.058 0.000 1.582 75 Y CB -0.077 38.332 38.460 -0.086 0.000 1.478 75 Y HN 0.108 nan 8.280 nan 0.000 0.384 76 L N 0.316 121.497 121.223 -0.069 0.000 2.313 76 L HA 0.002 4.338 4.340 -0.007 0.000 0.214 76 L C 1.123 177.983 176.870 -0.016 0.000 1.119 76 L CA 1.751 56.490 54.840 -0.169 0.000 0.809 76 L CB -0.247 41.566 42.059 -0.410 0.000 0.933 76 L HN 0.412 nan 8.230 nan 0.000 0.449 77 E N -0.079 120.163 120.200 0.071 0.000 4.182 77 E HA -0.293 4.053 4.350 -0.007 0.000 0.183 77 E C 0.227 176.962 176.600 0.226 0.000 1.205 77 E CA 1.938 58.411 56.400 0.121 0.000 2.410 77 E CB -0.740 28.996 29.700 0.060 0.000 1.780 77 E HN 0.563 nan 8.360 nan 0.000 0.434 78 K N 0.143 120.701 120.400 0.263 0.000 2.551 78 K HA 0.604 4.920 4.320 -0.007 0.000 0.269 78 K C -3.374 173.408 176.600 0.303 0.000 0.949 78 K CA -1.966 54.471 56.287 0.248 0.000 0.849 78 K CB 2.492 35.056 32.500 0.107 0.000 1.411 78 K HN -0.201 nan 8.250 nan 0.000 0.432 79 P HA 0.067 nan 4.420 nan 0.000 0.267 79 P C -0.063 177.334 177.300 0.161 0.000 1.200 79 P CA 0.027 63.261 63.100 0.224 0.000 0.772 79 P CB 0.239 31.954 31.700 0.025 0.000 0.855 80 L N -1.330 120.002 121.223 0.180 0.000 4.696 80 L HA -0.239 4.097 4.340 -0.007 0.000 0.425 80 L C 1.072 177.967 176.870 0.042 0.000 1.115 80 L CA 0.645 55.518 54.840 0.056 0.000 0.996 80 L CB -2.391 39.682 42.059 0.023 0.000 2.077 80 L HN 0.583 nan 8.230 nan 0.000 0.792 81 G N -1.409 107.449 108.800 0.097 0.000 2.535 81 G HA2 0.213 4.168 3.960 -0.007 0.000 0.282 81 G HA3 0.213 4.168 3.960 -0.007 0.000 0.282 81 G C 0.785 175.753 174.900 0.114 0.000 1.350 81 G CA 0.424 45.575 45.100 0.086 0.000 1.039 81 G HN 0.427 nan 8.290 nan 0.000 0.509 82 H N -0.246 118.816 119.070 -0.013 0.000 2.253 82 H HA -0.090 4.462 4.556 -0.006 0.000 0.296 82 H C 2.373 177.715 175.328 0.023 0.000 1.074 82 H CA 1.888 57.926 56.048 -0.016 0.000 1.263 82 H CB 0.033 29.768 29.762 -0.044 0.000 1.363 82 H HN 0.434 nan 8.280 nan 0.000 0.489 83 K N 0.173 120.451 120.400 -0.205 0.000 2.103 83 K HA -0.109 4.207 4.320 -0.007 0.000 0.207 83 K C 2.548 179.105 176.600 -0.070 0.000 1.048 83 K CA 1.398 57.517 56.287 -0.279 0.000 0.930 83 K CB 0.010 32.294 32.500 -0.358 0.000 0.716 83 K HN 0.205 nan 8.250 nan 0.000 0.444 84 S N 0.011 115.731 115.700 0.033 0.000 2.348 84 S HA -0.199 4.266 4.470 -0.007 0.000 0.221 84 S C 1.807 176.550 174.600 0.238 0.000 1.033 84 S CA 1.015 59.308 58.200 0.154 0.000 1.010 84 S CB -0.450 62.889 63.200 0.233 0.000 0.891 84 S HN 0.416 nan 8.310 nan 0.000 0.442 85 H N 1.547 120.638 119.070 0.036 0.000 2.289 85 H HA -0.146 4.406 4.556 -0.007 0.000 0.296 85 H C 1.409 176.761 175.328 0.041 0.000 1.091 85 H CA 2.085 58.119 56.048 -0.023 0.000 1.274 85 H CB -0.335 29.401 29.762 -0.044 0.000 1.364 85 H HN 0.272 nan 8.280 nan 0.000 0.490 86 D N 0.261 120.714 120.400 0.087 0.000 2.117 86 D HA -0.073 4.563 4.640 -0.007 0.000 0.198 86 D C 2.530 178.808 176.300 -0.037 0.000 0.982 86 D CA 0.981 54.985 54.000 0.007 0.000 0.828 86 D CB -0.087 40.704 40.800 -0.014 0.000 0.967 86 D HN 0.407 nan 8.370 nan 0.000 0.464 87 L N -0.643 120.570 121.223 -0.016 0.000 2.357 87 L HA 0.170 4.506 4.340 -0.007 0.000 0.211 87 L C 1.930 178.792 176.870 -0.012 0.000 1.075 87 L CA 0.308 55.143 54.840 -0.009 0.000 0.830 87 L CB 0.157 42.223 42.059 0.011 0.000 0.996 87 L HN -0.042 nan 8.230 nan 0.000 0.467 88 L N -1.762 119.474 121.223 0.020 0.000 2.590 88 L HA 0.193 4.529 4.340 -0.007 0.000 0.227 88 L C 0.220 176.979 176.870 -0.185 0.000 1.099 88 L CA -0.106 54.712 54.840 -0.037 0.000 0.872 88 L CB -0.071 41.990 42.059 0.004 0.000 1.088 88 L HN 0.211 nan 8.230 nan 0.000 0.479 89 H N -1.235 117.753 119.070 -0.135 0.000 2.651 89 H HA 0.657 5.208 4.556 -0.007 0.000 0.353 89 H C -0.172 174.953 175.328 -0.339 0.000 1.178 89 H CA -0.183 55.740 56.048 -0.208 0.000 1.224 89 H CB 2.131 31.758 29.762 -0.226 0.000 1.702 89 H HN -0.258 nan 8.280 nan 0.000 0.550 90 T N -0.904 113.438 114.554 -0.353 0.000 2.645 90 T HA 0.403 4.748 4.350 -0.007 0.000 0.300 90 T C -1.559 172.566 174.700 -0.958 0.000 1.210 90 T CA -0.679 61.076 62.100 -0.575 0.000 1.034 90 T CB 0.660 69.208 68.868 -0.533 0.000 1.537 90 T HN 0.681 nan 8.240 nan 0.000 0.492 91 H N -1.597 117.024 119.070 -0.748 0.000 2.834 91 H HA 0.659 5.211 4.556 -0.007 0.000 0.369 91 H C -1.261 173.234 175.328 -1.389 0.000 1.174 91 H CA -0.440 55.075 56.048 -0.889 0.000 1.165 91 H CB 1.285 30.671 29.762 -0.627 0.000 1.820 91 H HN 0.530 nan 8.280 nan 0.000 0.558 92 W N 0.757 121.780 121.300 -0.461 0.000 2.781 92 W HA 0.582 5.237 4.660 -0.008 0.000 0.345 92 W C -1.277 174.801 176.519 -0.735 0.000 1.085 92 W CA -0.630 56.456 57.345 -0.432 0.000 1.198 92 W CB 1.158 30.529 29.460 -0.148 0.000 1.423 92 W HN 0.282 nan 8.180 nan 0.000 0.532 93 F N 0.793 120.912 119.950 0.283 0.000 2.563 93 F HA 0.213 4.735 4.527 -0.008 0.000 0.316 93 F C 0.143 176.025 175.800 0.137 0.000 1.076 93 F CA -1.160 56.936 58.000 0.159 0.000 0.921 93 F CB 1.195 40.257 39.000 0.103 0.000 1.209 93 F HN 0.112 nan 8.300 nan 0.000 0.462 94 D N 2.024 122.587 120.400 0.272 0.000 2.344 94 D HA 0.120 4.756 4.640 -0.007 0.000 0.253 94 D C -0.088 176.311 176.300 0.165 0.000 1.255 94 D CA 0.166 54.271 54.000 0.174 0.000 0.894 94 D CB 0.603 41.477 40.800 0.125 0.000 1.067 94 D HN 0.543 nan 8.370 nan 0.000 0.492 95 K N 1.501 121.988 120.400 0.145 0.000 2.498 95 K HA 0.045 4.360 4.320 -0.007 0.000 0.207 95 K C 1.496 178.140 176.600 0.075 0.000 1.033 95 K CA -0.081 56.272 56.287 0.109 0.000 1.138 95 K CB 0.463 33.033 32.500 0.116 0.000 0.860 95 K HN 0.301 nan 8.250 nan 0.000 0.490 96 S N 0.558 116.299 115.700 0.069 0.000 2.481 96 S HA -0.123 4.343 4.470 -0.007 0.000 0.231 96 S C 1.854 176.479 174.600 0.041 0.000 0.996 96 S CA 0.628 58.859 58.200 0.051 0.000 0.942 96 S CB 0.040 63.268 63.200 0.047 0.000 0.768 96 S HN 0.264 nan 8.310 nan 0.000 0.520 97 K N 1.591 122.016 120.400 0.041 0.000 2.020 97 K HA -0.136 4.179 4.320 -0.007 0.000 0.212 97 K C 2.245 178.861 176.600 0.027 0.000 1.050 97 K CA 1.713 58.019 56.287 0.032 0.000 0.929 97 K CB -1.137 31.381 32.500 0.030 0.000 0.714 97 K HN 0.487 nan 8.250 nan 0.000 0.443 98 G N 0.548 109.364 108.800 0.027 0.000 2.514 98 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.217 98 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.217 98 G C 1.517 176.431 174.900 0.023 0.000 1.198 98 G CA 1.146 46.260 45.100 0.024 0.000 0.780 98 G HN 0.244 nan 8.290 nan 0.000 0.565 99 V N 0.592 120.521 119.914 0.026 0.000 2.427 99 V HA -0.130 3.986 4.120 -0.007 0.000 0.248 99 V C 2.813 178.920 176.094 0.022 0.000 1.051 99 V CA 2.202 64.517 62.300 0.025 0.000 1.048 99 V CB -0.356 31.483 31.823 0.027 0.000 0.666 99 V HN 0.351 nan 8.190 nan 0.000 0.456 100 K N -0.192 120.221 120.400 0.023 0.000 2.026 100 K HA -0.181 4.134 4.320 -0.007 0.000 0.208 100 K C 2.156 178.767 176.600 0.018 0.000 1.048 100 K CA 1.702 58.002 56.287 0.020 0.000 0.929 100 K CB -0.163 32.350 32.500 0.022 0.000 0.713 100 K HN 0.547 nan 8.250 nan 0.000 0.439 101 E N 0.641 120.852 120.200 0.018 0.000 2.106 101 E HA -0.145 4.201 4.350 -0.007 0.000 0.192 101 E C 2.021 178.630 176.600 0.014 0.000 0.984 101 E CA 0.772 57.181 56.400 0.015 0.000 0.806 101 E CB -0.009 29.699 29.700 0.015 0.000 0.750 101 E HN 0.238 nan 8.360 nan 0.000 0.458 102 L N 0.585 121.817 121.223 0.016 0.000 2.141 102 L HA -0.132 4.203 4.340 -0.007 0.000 0.209 102 L C 2.479 179.358 176.870 0.015 0.000 1.094 102 L CA 1.019 55.868 54.840 0.015 0.000 0.763 102 L CB -0.338 41.732 42.059 0.017 0.000 0.908 102 L HN 0.134 nan 8.230 nan 0.000 0.437 103 T N -1.250 113.313 114.554 0.015 0.000 2.770 103 T HA -0.153 4.193 4.350 -0.007 0.000 0.263 103 T C 1.936 176.643 174.700 0.011 0.000 1.039 103 T CA 1.883 63.992 62.100 0.014 0.000 1.142 103 T CB -0.341 68.536 68.868 0.014 0.000 0.868 103 T HN 0.522 nan 8.240 nan 0.000 0.435 104 T N 0.945 115.506 114.554 0.011 0.000 2.915 104 T HA 0.106 4.452 4.350 -0.007 0.000 0.269 104 T C 2.122 176.827 174.700 0.008 0.000 1.071 104 T CA 0.930 63.036 62.100 0.009 0.000 1.132 104 T CB -0.419 68.455 68.868 0.009 0.000 0.878 104 T HN 0.317 nan 8.240 nan 0.000 0.479 105 A N 0.907 123.732 122.820 0.009 0.000 2.167 105 A HA 0.540 4.855 4.320 -0.007 0.000 0.214 105 A C 2.200 179.789 177.584 0.008 0.000 1.151 105 A CA 0.835 52.877 52.037 0.008 0.000 0.735 105 A CB -1.077 17.929 19.000 0.009 0.000 0.802 105 A HN 1.341 nan 8.150 nan 0.000 0.467 106 G N -0.762 108.043 108.800 0.008 0.000 2.175 106 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.244 106 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.244 106 G C 0.924 175.829 174.900 0.010 0.000 0.982 106 G CA 0.689 45.793 45.100 0.008 0.000 0.641 106 G HN 0.519 nan 8.290 nan 0.000 0.527 107 K N -0.677 119.730 120.400 0.012 0.000 2.296 107 K HA 0.330 4.645 4.320 -0.007 0.000 0.200 107 K C 0.953 177.564 176.600 0.018 0.000 1.048 107 K CA 0.579 56.875 56.287 0.015 0.000 0.966 107 K CB 0.228 32.737 32.500 0.015 0.000 0.754 107 K HN 0.413 nan 8.250 nan 0.000 0.466 108 L N 1.431 122.664 121.223 0.017 0.000 2.370 108 L HA 0.402 4.738 4.340 -0.007 0.000 0.266 108 L C -2.420 174.459 176.870 0.015 0.000 1.002 108 L CA -2.409 52.443 54.840 0.020 0.000 0.818 108 L CB 2.204 44.276 42.059 0.022 0.000 1.325 108 L HN -0.118 nan 8.230 nan 0.000 0.418 109 P HA 0.070 nan 4.420 nan 0.000 0.278 109 P C -0.918 176.397 177.300 0.024 0.000 1.266 109 P CA -0.610 62.503 63.100 0.021 0.000 0.807 109 P CB 0.653 32.363 31.700 0.016 0.000 1.094 110 N N 1.067 119.793 118.700 0.044 0.000 2.357 110 N HA -0.034 4.702 4.740 -0.007 0.000 0.257 110 N C -1.458 174.064 175.510 0.020 0.000 1.250 110 N CA -0.778 52.307 53.050 0.058 0.000 0.862 110 N CB -0.058 38.504 38.487 0.126 0.000 1.066 110 N HN 0.164 nan 8.380 nan 0.000 0.468 111 P HA -0.038 nan 4.420 nan 0.000 0.219 111 P C 0.438 177.694 177.300 -0.073 0.000 1.146 111 P CA 1.267 64.353 63.100 -0.023 0.000 0.808 111 P CB 0.268 31.962 31.700 -0.010 0.000 0.779 112 R N -1.158 119.286 120.500 -0.093 0.000 2.359 112 R HA 0.320 4.656 4.340 -0.007 0.000 0.231 112 R C 1.853 177.817 176.300 -0.560 0.000 0.913 112 R CA 0.239 56.158 56.100 -0.302 0.000 1.075 112 R CB -0.224 29.909 30.300 -0.277 0.000 1.087 112 R HN 0.096 nan 8.270 nan 0.000 0.515 113 A N 1.588 124.267 122.820 -0.235 0.000 1.903 113 A HA -0.287 4.028 4.320 -0.007 0.000 0.219 113 A C 2.228 179.672 177.584 -0.234 0.000 1.191 113 A CA 2.386 54.336 52.037 -0.145 0.000 0.638 113 A CB -0.614 18.374 19.000 -0.020 0.000 0.823 113 A HN 0.441 nan 8.150 nan 0.000 0.451 114 S N -0.097 115.469 115.700 -0.224 0.000 2.400 114 S HA -0.212 4.254 4.470 -0.007 0.000 0.232 114 S C 1.559 176.019 174.600 -0.233 0.000 1.025 114 S CA 1.465 59.558 58.200 -0.177 0.000 0.993 114 S CB -0.581 62.539 63.200 -0.133 0.000 0.808 114 S HN 0.702 nan 8.310 nan 0.000 0.478 115 E N 0.220 120.160 120.200 -0.432 0.000 2.268 115 E HA -0.028 4.318 4.350 -0.007 0.000 0.195 115 E C 0.656 177.092 176.600 -0.272 0.000 0.995 115 E CA 0.900 57.044 56.400 -0.428 0.000 0.836 115 E CB -0.198 29.128 29.700 -0.624 0.000 0.763 115 E HN 0.697 nan 8.360 nan 0.000 0.491 116 F N 1.082 121.008 119.950 -0.039 0.000 2.695 116 F HA 0.223 4.746 4.527 -0.007 0.000 0.303 116 F C 0.545 176.295 175.800 -0.083 0.000 1.091 116 F CA -0.339 57.628 58.000 -0.055 0.000 1.300 116 F CB -0.062 38.911 39.000 -0.046 0.000 1.071 116 F HN -0.227 nan 8.300 nan 0.000 0.578 117 E N 0.702 120.923 120.200 0.035 0.000 2.290 117 E HA 0.489 4.835 4.350 -0.007 0.000 0.277 117 E C 0.667 177.244 176.600 -0.038 0.000 1.035 117 E CA 0.152 56.543 56.400 -0.015 0.000 0.873 117 E CB 0.729 30.410 29.700 -0.032 0.000 1.029 117 E HN 0.342 nan 8.360 nan 0.000 0.419 118 G N 3.296 112.049 108.800 -0.078 0.000 2.340 118 G HA2 0.011 3.967 3.960 -0.007 0.000 0.282 118 G HA3 0.011 3.967 3.960 -0.007 0.000 0.282 118 G C -2.679 172.132 174.900 -0.149 0.000 1.312 118 G CA -1.213 43.836 45.100 -0.085 0.000 0.942 118 G HN 0.417 nan 8.290 nan 0.000 0.495 119 P HA 0.487 nan 4.420 nan 0.000 0.269 119 P C -0.691 176.508 177.300 -0.169 0.000 1.215 119 P CA -0.105 62.915 63.100 -0.134 0.000 0.780 119 P CB 0.165 31.813 31.700 -0.087 0.000 0.898 120 Y N 1.672 121.863 120.300 -0.181 0.000 2.326 120 Y HA 0.096 4.642 4.550 -0.007 0.000 0.333 120 Y C -0.993 174.777 175.900 -0.218 0.000 1.240 120 Y CA -1.314 56.684 58.100 -0.170 0.000 1.365 120 Y CB -0.338 37.994 38.460 -0.212 0.000 1.289 120 Y HN 0.476 nan 8.280 nan 0.000 0.548 121 P HA -0.223 nan 4.420 nan 0.000 0.218 121 P C 0.949 178.281 177.300 0.052 0.000 1.148 121 P CA 1.690 64.830 63.100 0.066 0.000 0.822 121 P CB -0.140 31.627 31.700 0.112 0.000 0.784 122 Y N -0.803 119.558 120.300 0.102 0.000 2.509 122 Y HA 0.109 4.655 4.550 -0.006 0.000 0.293 122 Y C 0.768 176.704 175.900 0.061 0.000 1.133 122 Y CA -0.206 57.932 58.100 0.063 0.000 1.283 122 Y CB -1.400 37.080 38.460 0.032 0.000 1.001 122 Y HN -0.031 nan 8.280 nan 0.000 0.555 123 E N 0.000 119.876 120.200 -0.539 0.000 2.725 123 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 123 E CA 0.000 56.200 56.400 -0.333 0.000 0.976 123 E CB 0.000 29.480 29.700 -0.367 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440