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 1bni_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.052 176.094 -0.070 0.000 1.182 3 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 3 V CB 0.000 31.752 31.823 -0.119 0.000 1.184 4 I N 3.899 124.417 120.570 -0.087 0.000 2.347 4 I HA 0.565 4.735 4.170 0.000 0.000 0.283 4 I C 0.399 176.503 176.117 -0.021 0.000 1.058 4 I CA -0.166 61.102 61.300 -0.054 0.000 1.202 4 I CB 1.108 39.048 38.000 -0.099 0.000 1.386 4 I HN 0.884 nan 8.210 nan 0.000 0.475 5 N N 3.052 121.737 118.700 -0.024 0.000 2.142 5 N HA 0.017 4.757 4.740 0.000 0.000 0.233 5 N C -0.060 175.410 175.510 -0.068 0.000 1.335 5 N CA -0.308 52.733 53.050 -0.016 0.000 0.837 5 N CB 0.358 38.791 38.487 -0.091 0.000 1.238 5 N HN 0.495 nan 8.380 nan 0.000 0.501 6 T N -2.894 111.630 114.554 -0.051 0.000 2.929 6 T HA 0.458 4.808 4.350 0.000 0.000 0.284 6 T C 0.960 175.616 174.700 -0.073 0.000 1.014 6 T CA -0.597 61.455 62.100 -0.080 0.000 1.051 6 T CB 0.715 69.587 68.868 0.007 0.000 1.028 6 T HN -0.140 nan 8.240 nan 0.000 0.485 7 F N 0.924 120.905 119.950 0.053 0.000 2.063 7 F HA -0.135 4.392 4.527 0.001 0.000 0.298 7 F C 2.455 178.287 175.800 0.053 0.000 1.109 7 F CA 1.918 59.949 58.000 0.052 0.000 1.212 7 F CB -0.535 38.486 39.000 0.036 0.000 0.973 7 F HN 0.660 nan 8.300 nan 0.000 0.480 8 D N -0.434 120.117 120.400 0.251 0.000 2.117 8 D HA -0.109 4.531 4.640 0.000 0.000 0.198 8 D C 2.488 178.861 176.300 0.123 0.000 0.982 8 D CA 1.458 55.550 54.000 0.154 0.000 0.828 8 D CB -0.755 40.113 40.800 0.112 0.000 0.967 8 D HN 0.371 nan 8.370 nan 0.000 0.464 9 G N 1.029 109.893 108.800 0.106 0.000 2.459 9 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 9 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 9 G C 1.863 176.838 174.900 0.126 0.000 1.183 9 G CA 0.930 46.089 45.100 0.098 0.000 0.776 9 G HN 0.224 nan 8.290 nan 0.000 0.552 10 V N 1.317 121.289 119.914 0.096 0.000 2.488 10 V HA 0.031 4.152 4.120 0.000 0.000 0.246 10 V C 3.262 179.432 176.094 0.127 0.000 1.046 10 V CA 1.663 64.014 62.300 0.086 0.000 1.053 10 V CB -0.759 31.072 31.823 0.012 0.000 0.679 10 V HN 0.476 nan 8.190 nan 0.000 0.458 11 A N 0.345 123.251 122.820 0.145 0.000 1.865 11 A HA -0.276 4.044 4.320 0.000 0.000 0.217 11 A C 2.012 179.663 177.584 0.111 0.000 1.191 11 A CA 2.181 54.307 52.037 0.148 0.000 0.623 11 A CB -0.743 18.356 19.000 0.165 0.000 0.826 11 A HN 0.505 nan 8.150 nan 0.000 0.444 12 D N -1.832 118.628 120.400 0.102 0.000 2.123 12 D HA -0.171 4.469 4.640 0.000 0.000 0.196 12 D C 1.672 177.987 176.300 0.026 0.000 0.992 12 D CA 1.551 55.581 54.000 0.050 0.000 0.833 12 D CB -0.399 40.431 40.800 0.049 0.000 0.954 12 D HN 0.623 nan 8.370 nan 0.000 0.455 13 Y N 0.982 121.283 120.300 0.001 0.000 2.242 13 Y HA -0.067 4.484 4.550 0.001 0.000 0.291 13 Y C 2.297 178.217 175.900 0.032 0.000 1.137 13 Y CA 0.916 59.068 58.100 0.087 0.000 1.181 13 Y CB -0.230 38.328 38.460 0.164 0.000 0.989 13 Y HN -0.091 nan 8.280 nan 0.000 0.527 14 L N -0.266 121.054 121.223 0.161 0.000 2.042 14 L HA -0.313 4.027 4.340 0.000 0.000 0.210 14 L C 2.379 179.034 176.870 -0.359 0.000 1.076 14 L CA 1.846 56.682 54.840 -0.006 0.000 0.749 14 L CB -0.396 41.709 42.059 0.077 0.000 0.893 14 L HN 0.336 nan 8.230 nan 0.000 0.432 15 Q N -1.505 118.131 119.800 -0.274 0.000 2.163 15 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 15 Q C 2.112 177.758 176.000 -0.591 0.000 0.954 15 Q CA 1.675 57.265 55.803 -0.355 0.000 0.851 15 Q CB 0.162 28.827 28.738 -0.121 0.000 0.928 15 Q HN 0.496 nan 8.270 nan 0.000 0.459 16 T N -0.100 114.090 114.554 -0.607 0.000 2.668 16 T HA -0.136 4.214 4.350 0.000 0.000 0.262 16 T C 1.138 175.184 174.700 -1.091 0.000 1.045 16 T CA 1.343 62.915 62.100 -0.880 0.000 1.152 16 T CB -0.289 67.893 68.868 -1.144 0.000 0.864 16 T HN 0.278 nan 8.240 nan 0.000 0.419 17 Y N -0.112 119.758 120.300 -0.717 0.000 2.497 17 Y HA 0.222 4.772 4.550 0.001 0.000 0.265 17 Y C 0.897 176.493 175.900 -0.507 0.000 1.111 17 Y CA -0.269 57.460 58.100 -0.618 0.000 1.288 17 Y CB -0.097 37.970 38.460 -0.654 0.000 1.082 17 Y HN 0.277 nan 8.280 nan 0.000 0.536 18 H N -0.405 118.396 119.070 -0.447 0.000 2.969 18 H HA -0.138 4.418 4.556 0.000 0.000 0.269 18 H C -0.087 175.183 175.328 -0.096 0.000 1.230 18 H CA 0.467 56.055 56.048 -0.766 0.000 1.123 18 H CB -1.874 27.597 29.762 -0.484 0.000 1.289 18 H HN 0.286 nan 8.280 nan 0.000 0.364 19 K N -1.461 119.016 120.400 0.128 0.000 2.607 19 K HA 0.646 4.966 4.320 0.000 0.000 0.287 19 K C -0.411 176.374 176.600 0.308 0.000 0.996 19 K CA -0.771 55.674 56.287 0.263 0.000 0.876 19 K CB 1.302 33.945 32.500 0.239 0.000 1.496 19 K HN 0.112 nan 8.250 nan 0.000 0.415 20 L N 2.033 123.335 121.223 0.131 0.000 2.426 20 L HA 0.401 4.742 4.340 0.000 0.000 0.271 20 L C -1.922 174.925 176.870 -0.038 0.000 1.169 20 L CA -2.048 52.760 54.840 -0.054 0.000 0.836 20 L CB 0.706 42.636 42.059 -0.214 0.000 1.112 20 L HN 0.621 nan 8.230 nan 0.000 0.465 21 P HA -0.030 nan 4.420 nan 0.000 0.269 21 P C -0.300 176.961 177.300 -0.064 0.000 1.217 21 P CA -0.234 62.519 63.100 -0.579 0.000 0.783 21 P CB 0.363 31.659 31.700 -0.674 0.000 0.898 22 D N 0.758 121.107 120.400 -0.084 0.000 2.371 22 D HA -0.108 4.532 4.640 0.000 0.000 0.234 22 D C 0.690 176.961 176.300 -0.049 0.000 1.049 22 D CA 0.360 54.347 54.000 -0.022 0.000 0.907 22 D CB -0.573 40.212 40.800 -0.024 0.000 0.891 22 D HN 0.478 nan 8.370 nan 0.000 0.531 23 N N 0.300 118.932 118.700 -0.112 0.000 2.467 23 N HA -0.140 4.600 4.740 0.000 0.000 0.184 23 N C -0.111 175.169 175.510 -0.384 0.000 1.106 23 N CA -0.001 52.892 53.050 -0.260 0.000 0.892 23 N CB -0.203 38.083 38.487 -0.336 0.000 0.969 23 N HN 0.190 nan 8.380 nan 0.000 0.454 24 Y N 1.517 121.769 120.300 -0.081 0.000 2.352 24 Y HA 0.514 5.065 4.550 0.001 0.000 0.326 24 Y C 0.675 176.547 175.900 -0.047 0.000 1.166 24 Y CA -0.985 57.078 58.100 -0.062 0.000 1.182 24 Y CB 1.293 39.730 38.460 -0.037 0.000 1.216 24 Y HN -0.020 nan 8.280 nan 0.000 0.474 25 I N -0.856 119.763 120.570 0.081 0.000 2.722 25 I HA 0.615 4.785 4.170 0.000 0.000 0.295 25 I C -0.241 175.894 176.117 0.032 0.000 1.161 25 I CA -1.054 60.265 61.300 0.032 0.000 1.032 25 I CB 2.229 40.210 38.000 -0.031 0.000 1.244 25 I HN 0.576 nan 8.210 nan 0.000 0.421 26 T N 1.007 115.591 114.554 0.050 0.000 2.766 26 T HA 0.322 4.672 4.350 0.000 0.000 0.295 26 T C 0.776 175.496 174.700 0.034 0.000 1.024 26 T CA -0.344 61.791 62.100 0.058 0.000 1.018 26 T CB 1.296 70.211 68.868 0.078 0.000 1.002 26 T HN 0.825 nan 8.240 nan 0.000 0.532 27 K N 0.423 120.863 120.400 0.066 0.000 2.097 27 K HA -0.098 4.222 4.320 0.000 0.000 0.206 27 K C 2.764 179.476 176.600 0.187 0.000 1.049 27 K CA 1.549 57.917 56.287 0.134 0.000 0.933 27 K CB -0.312 32.331 32.500 0.237 0.000 0.717 27 K HN 0.782 nan 8.250 nan 0.000 0.442 28 S N 1.082 116.860 115.700 0.130 0.000 2.406 28 S HA -0.118 4.352 4.470 0.000 0.000 0.228 28 S C 1.702 176.363 174.600 0.102 0.000 1.020 28 S CA 0.822 59.091 58.200 0.115 0.000 0.965 28 S CB -0.167 63.084 63.200 0.084 0.000 0.798 28 S HN 0.292 nan 8.310 nan 0.000 0.488 29 E N 2.067 122.316 120.200 0.082 0.000 2.072 29 E HA -0.025 4.325 4.350 0.000 0.000 0.191 29 E C 2.487 179.131 176.600 0.074 0.000 0.985 29 E CA 1.003 57.441 56.400 0.064 0.000 0.801 29 E CB -0.495 29.231 29.700 0.043 0.000 0.750 29 E HN 0.697 nan 8.360 nan 0.000 0.452 30 A N 1.796 124.665 122.820 0.082 0.000 1.883 30 A HA -0.276 4.044 4.320 0.000 0.000 0.217 30 A C 2.148 179.904 177.584 0.286 0.000 1.186 30 A CA 1.639 53.739 52.037 0.104 0.000 0.624 30 A CB -0.564 18.378 19.000 -0.095 0.000 0.822 30 A HN 0.180 nan 8.150 nan 0.000 0.444 31 Q N -0.852 119.136 119.800 0.314 0.000 2.124 31 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 31 Q C 2.329 178.406 176.000 0.129 0.000 0.977 31 Q CA 1.332 57.275 55.803 0.233 0.000 0.850 31 Q CB -0.361 28.484 28.738 0.177 0.000 0.901 31 Q HN 0.696 nan 8.270 nan 0.000 0.429 32 A N 0.484 123.368 122.820 0.105 0.000 2.067 32 A HA -0.069 4.251 4.320 0.000 0.000 0.219 32 A C 1.791 179.416 177.584 0.067 0.000 1.158 32 A CA 0.807 52.885 52.037 0.069 0.000 0.661 32 A CB -0.274 18.760 19.000 0.057 0.000 0.801 32 A HN 0.284 nan 8.150 nan 0.000 0.452 33 L N -1.517 119.757 121.223 0.085 0.000 2.591 33 L HA 0.232 4.572 4.340 0.000 0.000 0.228 33 L C 1.547 178.466 176.870 0.082 0.000 1.133 33 L CA 0.561 55.443 54.840 0.071 0.000 0.880 33 L CB -0.062 42.036 42.059 0.066 0.000 1.033 33 L HN 0.551 nan 8.230 nan 0.000 0.450 34 G N -1.111 107.748 108.800 0.097 0.000 2.163 34 G HA2 -0.286 3.674 3.960 0.000 0.000 0.213 34 G HA3 -0.286 3.674 3.960 0.000 0.000 0.213 34 G C -0.179 174.794 174.900 0.122 0.000 0.991 34 G CA -0.401 44.747 45.100 0.080 0.000 0.653 34 G HN 0.302 nan 8.290 nan 0.000 0.518 35 W N 1.828 123.118 121.300 -0.016 0.000 2.308 35 W HA 0.489 5.150 4.660 0.000 0.000 0.324 35 W C -0.065 176.441 176.519 -0.023 0.000 1.387 35 W CA -0.266 57.063 57.345 -0.027 0.000 1.250 35 W CB 0.744 30.185 29.460 -0.032 0.000 1.257 35 W HN 0.367 nan 8.180 nan 0.000 0.554 36 V N 9.056 128.638 119.914 -0.553 0.000 2.376 36 V HA 0.371 4.491 4.120 0.000 0.000 0.287 36 V C 1.060 176.624 176.094 -0.884 0.000 1.015 36 V CA -0.292 61.633 62.300 -0.626 0.000 0.834 36 V CB 0.360 32.018 31.823 -0.276 0.000 1.001 36 V HN 0.860 nan 8.190 nan 0.000 0.428 37 A N 3.467 125.585 122.820 -1.171 0.000 1.927 37 A HA -0.165 4.155 4.320 0.000 0.000 0.220 37 A C 2.310 179.798 177.584 -0.159 0.000 1.185 37 A CA 2.597 54.214 52.037 -0.700 0.000 0.639 37 A CB -0.471 18.158 19.000 -0.617 0.000 0.820 37 A HN 0.720 nan 8.150 nan 0.000 0.451 38 S N -0.677 114.958 115.700 -0.109 0.000 2.442 38 S HA -0.103 4.367 4.470 0.000 0.000 0.236 38 S C 1.741 176.426 174.600 0.141 0.000 1.007 38 S CA 1.421 59.681 58.200 0.101 0.000 0.965 38 S CB -0.138 63.067 63.200 0.010 0.000 0.773 38 S HN 0.630 nan 8.310 nan 0.000 0.504 39 K N -0.227 120.122 120.400 -0.085 0.000 2.352 39 K HA 0.210 4.530 4.320 0.000 0.000 0.194 39 K C 1.246 177.605 176.600 -0.402 0.000 1.038 39 K CA 0.679 56.896 56.287 -0.117 0.000 1.023 39 K CB 0.040 32.486 32.500 -0.090 0.000 0.840 39 K HN 0.347 nan 8.250 nan 0.000 0.519 40 G N 4.096 112.473 108.800 -0.705 0.000 2.249 40 G HA2 -0.272 3.689 3.960 0.000 0.000 0.273 40 G HA3 -0.272 3.689 3.960 0.000 0.000 0.273 40 G C 0.361 175.108 174.900 -0.255 0.000 1.036 40 G CA 0.667 45.205 45.100 -0.938 0.000 0.824 40 G HN 0.498 nan 8.290 nan 0.000 0.504 41 N N -0.100 118.580 118.700 -0.034 0.000 2.314 41 N HA 0.160 4.900 4.740 0.000 0.000 0.200 41 N C 1.806 177.427 175.510 0.184 0.000 1.135 41 N CA 0.438 53.528 53.050 0.067 0.000 0.835 41 N CB 0.038 38.547 38.487 0.037 0.000 0.989 41 N HN 0.483 nan 8.380 nan 0.000 0.478 42 L N 0.862 122.235 121.223 0.250 0.000 2.081 42 L HA -0.093 4.247 4.340 0.000 0.000 0.212 42 L C 2.311 179.215 176.870 0.057 0.000 1.080 42 L CA 1.810 56.688 54.840 0.064 0.000 0.754 42 L CB -0.801 41.070 42.059 -0.314 0.000 0.893 42 L HN 0.285 nan 8.230 nan 0.000 0.433 43 A N -0.863 122.015 122.820 0.097 0.000 1.902 43 A HA -0.228 4.092 4.320 0.000 0.000 0.217 43 A C 1.980 179.578 177.584 0.023 0.000 1.181 43 A CA 1.930 53.996 52.037 0.049 0.000 0.623 43 A CB -0.782 18.230 19.000 0.019 0.000 0.818 43 A HN 0.546 nan 8.150 nan 0.000 0.443 44 D N -0.377 120.043 120.400 0.034 0.000 2.097 44 D HA -0.120 4.520 4.640 0.000 0.000 0.195 44 D C 2.159 178.477 176.300 0.029 0.000 0.989 44 D CA 2.113 56.129 54.000 0.027 0.000 0.827 44 D CB -0.508 40.310 40.800 0.030 0.000 0.966 44 D HN 0.503 nan 8.370 nan 0.000 0.456 45 V N -2.203 117.739 119.914 0.046 0.000 3.174 45 V HA 0.476 4.596 4.120 0.000 0.000 0.254 45 V C 0.822 176.931 176.094 0.025 0.000 1.120 45 V CA 0.848 63.176 62.300 0.047 0.000 1.114 45 V CB -0.063 31.814 31.823 0.090 0.000 0.756 45 V HN 0.106 nan 8.190 nan 0.000 0.467 46 A N 0.862 123.686 122.820 0.007 0.000 3.307 46 A HA 0.710 5.030 4.320 0.000 0.000 0.289 46 A C -3.044 174.523 177.584 -0.029 0.000 1.138 46 A CA -1.049 50.975 52.037 -0.021 0.000 0.860 46 A CB 0.183 19.154 19.000 -0.048 0.000 1.318 46 A HN 0.360 nan 8.150 nan 0.000 0.551 47 P HA 0.319 nan 4.420 nan 0.000 0.264 47 P C 1.223 178.496 177.300 -0.044 0.000 1.193 47 P CA 2.114 65.198 63.100 -0.026 0.000 0.763 47 P CB 0.847 32.534 31.700 -0.022 0.000 0.810 48 G N 1.393 110.162 108.800 -0.052 0.000 2.179 48 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 48 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 48 G C 0.083 174.919 174.900 -0.107 0.000 0.977 48 G CA -0.085 44.968 45.100 -0.078 0.000 0.641 48 G HN 0.501 nan 8.290 nan 0.000 0.533 49 K N 0.437 120.782 120.400 -0.092 0.000 2.156 49 K HA 0.770 5.090 4.320 0.000 0.000 0.250 49 K C -0.383 176.147 176.600 -0.117 0.000 0.955 49 K CA -0.437 55.758 56.287 -0.154 0.000 0.855 49 K CB 1.898 34.304 32.500 -0.156 0.000 1.101 49 K HN 0.130 nan 8.250 nan 0.000 0.434 50 S N 1.352 116.884 115.700 -0.280 0.000 2.536 50 S HA 0.451 4.922 4.470 0.000 0.000 0.287 50 S C -0.206 174.208 174.600 -0.310 0.000 1.101 50 S CA -0.840 57.144 58.200 -0.360 0.000 0.950 50 S CB 1.139 64.047 63.200 -0.486 0.000 1.056 50 S HN 0.312 nan 8.310 nan 0.000 0.481 51 I N 2.922 123.312 120.570 -0.299 0.000 2.533 51 I HA 0.538 4.708 4.170 0.000 0.000 0.284 51 I C 0.965 177.175 176.117 0.155 0.000 1.109 51 I CA 0.618 61.822 61.300 -0.160 0.000 1.412 51 I CB -0.242 37.580 38.000 -0.298 0.000 1.396 51 I HN 0.846 nan 8.210 nan 0.000 0.543 52 G N 2.819 111.757 108.800 0.231 0.000 2.466 52 G HA2 0.519 4.480 3.960 0.000 0.000 0.291 52 G HA3 0.519 4.480 3.960 0.000 0.000 0.291 52 G C -0.008 174.995 174.900 0.172 0.000 1.460 52 G CA 0.145 45.385 45.100 0.234 0.000 0.791 52 G HN 0.951 nan 8.290 nan 0.000 0.505 53 G N -0.666 108.239 108.800 0.176 0.000 2.176 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.232 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.232 53 G C -0.040 174.949 174.900 0.148 0.000 0.986 53 G CA 0.479 45.698 45.100 0.199 0.000 0.643 53 G HN 0.783 nan 8.290 nan 0.000 0.522 54 D N 0.532 121.015 120.400 0.138 0.000 2.329 54 D HA 0.381 5.021 4.640 0.000 0.000 0.246 54 D C 0.955 177.317 176.300 0.103 0.000 1.111 54 D CA -0.280 53.787 54.000 0.113 0.000 0.941 54 D CB 0.945 41.820 40.800 0.126 0.000 1.169 54 D HN 0.029 nan 8.370 nan 0.000 0.441 55 I N 1.848 122.462 120.570 0.073 0.000 2.533 55 I HA -0.024 4.146 4.170 0.000 0.000 0.284 55 I C 0.156 176.340 176.117 0.111 0.000 1.109 55 I CA -0.030 61.304 61.300 0.058 0.000 1.412 55 I CB -0.120 37.885 38.000 0.008 0.000 1.396 55 I HN 0.200 nan 8.210 nan 0.000 0.543 56 F N 6.634 126.591 119.950 0.012 0.000 2.371 56 F HA 0.168 4.695 4.527 0.000 0.000 0.363 56 F C 1.423 177.229 175.800 0.008 0.000 1.122 56 F CA -0.539 57.469 58.000 0.014 0.000 1.129 56 F CB 1.236 40.271 39.000 0.058 0.000 1.173 56 F HN 0.561 nan 8.300 nan 0.000 0.489 57 S N 3.611 118.886 115.700 -0.707 0.000 2.481 57 S HA -0.128 4.342 4.470 0.000 0.000 0.231 57 S C 1.072 175.293 174.600 -0.632 0.000 0.996 57 S CA 0.896 58.788 58.200 -0.513 0.000 0.942 57 S CB -0.685 62.303 63.200 -0.353 0.000 0.768 57 S HN 0.882 nan 8.310 nan 0.000 0.520 58 N N 1.851 119.798 118.700 -1.255 0.000 2.727 58 N HA -0.234 4.506 4.740 0.000 0.000 0.249 58 N C 0.619 175.945 175.510 -0.306 0.000 1.048 58 N CA 1.020 53.715 53.050 -0.592 0.000 0.714 58 N CB -1.479 36.880 38.487 -0.215 0.000 0.959 58 N HN 0.854 nan 8.380 nan 0.000 0.544 59 R N -1.605 118.697 120.500 -0.331 0.000 2.115 59 R HA 0.027 4.368 4.340 0.000 0.000 0.230 59 R C 1.874 178.112 176.300 -0.102 0.000 1.111 59 R CA 1.731 57.722 56.100 -0.182 0.000 0.976 59 R CB -0.716 29.478 30.300 -0.177 0.000 0.870 59 R HN 0.406 nan 8.270 nan 0.000 0.445 60 E N 1.183 121.339 120.200 -0.074 0.000 2.502 60 E HA 0.147 4.497 4.350 0.000 0.000 0.194 60 E C 1.522 178.109 176.600 -0.021 0.000 1.062 60 E CA 0.541 56.933 56.400 -0.014 0.000 0.867 60 E CB -0.710 29.021 29.700 0.051 0.000 0.888 60 E HN 0.609 nan 8.360 nan 0.000 0.510 61 G N 0.545 109.309 108.800 -0.059 0.000 2.166 61 G HA2 -0.419 3.541 3.960 0.000 0.000 0.260 61 G HA3 -0.419 3.541 3.960 0.000 0.000 0.260 61 G C 1.292 176.142 174.900 -0.083 0.000 0.986 61 G CA 1.021 46.082 45.100 -0.065 0.000 0.683 61 G HN 0.563 nan 8.290 nan 0.000 0.527 62 K N -0.838 119.509 120.400 -0.089 0.000 2.097 62 K HA 0.104 4.424 4.320 0.000 0.000 0.206 62 K C 1.288 177.692 176.600 -0.327 0.000 1.049 62 K CA 0.741 56.969 56.287 -0.098 0.000 0.933 62 K CB -0.006 32.545 32.500 0.084 0.000 0.717 62 K HN 0.469 nan 8.250 nan 0.000 0.442 63 L N 2.319 123.206 121.223 -0.561 0.000 2.334 63 L HA 0.239 4.579 4.340 0.000 0.000 0.277 63 L C -2.199 174.438 176.870 -0.387 0.000 1.075 63 L CA -2.584 51.746 54.840 -0.850 0.000 0.804 63 L CB 0.713 41.812 42.059 -1.600 0.000 1.174 63 L HN -0.061 nan 8.230 nan 0.000 0.438 64 P HA -0.003 nan 4.420 nan 0.000 0.260 64 P C -0.135 177.288 177.300 0.205 0.000 1.185 64 P CA 0.056 63.178 63.100 0.036 0.000 0.763 64 P CB 0.355 32.124 31.700 0.116 0.000 0.776 65 G N 2.607 111.475 108.800 0.114 0.000 2.477 65 G HA2 0.615 4.576 3.960 0.000 0.000 0.304 65 G HA3 0.615 4.576 3.960 0.000 0.000 0.304 65 G C -0.781 174.162 174.900 0.071 0.000 1.175 65 G CA -0.456 44.718 45.100 0.123 0.000 0.907 65 G HN 0.659 nan 8.290 nan 0.000 0.509 66 K N -0.632 119.790 120.400 0.036 0.000 2.675 66 K HA 0.293 4.614 4.320 0.000 0.000 0.280 66 K C -1.182 175.399 176.600 -0.032 0.000 0.993 66 K CA -0.635 55.648 56.287 -0.006 0.000 0.863 66 K CB 1.257 33.746 32.500 -0.020 0.000 1.438 66 K HN 0.509 nan 8.250 nan 0.000 0.389 67 S N 0.993 116.673 115.700 -0.032 0.000 2.488 67 S HA 0.423 4.894 4.470 0.000 0.000 0.278 67 S C 0.907 175.470 174.600 -0.061 0.000 1.259 67 S CA 1.508 59.684 58.200 -0.040 0.000 1.061 67 S CB 0.185 63.367 63.200 -0.030 0.000 0.910 67 S HN 1.029 nan 8.310 nan 0.000 0.491 68 G N 3.915 112.671 108.800 -0.073 0.000 2.148 68 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 68 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 68 G C 0.057 174.868 174.900 -0.148 0.000 0.981 68 G CA 0.356 45.398 45.100 -0.095 0.000 0.670 68 G HN 0.746 nan 8.290 nan 0.000 0.528 69 R N 0.592 120.987 120.500 -0.174 0.000 2.215 69 R HA 0.548 4.889 4.340 0.000 0.000 0.336 69 R C -0.803 175.294 176.300 -0.337 0.000 0.996 69 R CA -0.149 55.770 56.100 -0.301 0.000 0.847 69 R CB 0.773 30.868 30.300 -0.341 0.000 1.127 69 R HN 0.070 nan 8.270 nan 0.000 0.465 70 T N 4.089 118.399 114.554 -0.406 0.000 2.859 70 T HA 0.382 4.733 4.350 0.000 0.000 0.281 70 T C -1.150 173.248 174.700 -0.502 0.000 1.005 70 T CA -0.274 61.631 62.100 -0.326 0.000 1.025 70 T CB 0.477 69.215 68.868 -0.217 0.000 0.977 70 T HN 0.491 nan 8.240 nan 0.000 0.458 71 W N 2.689 123.899 121.300 -0.149 0.000 2.512 71 W HA 0.710 5.371 4.660 0.000 0.000 0.335 71 W C 0.571 176.970 176.519 -0.200 0.000 1.088 71 W CA -0.814 56.439 57.345 -0.153 0.000 1.236 71 W CB 1.122 30.603 29.460 0.036 0.000 1.307 71 W HN 0.391 nan 8.180 nan 0.000 0.567 72 R N 1.047 121.460 120.500 -0.145 0.000 2.836 72 R HA 0.405 4.745 4.340 0.000 0.000 0.269 72 R C -0.852 175.349 176.300 -0.165 0.000 1.010 72 R CA -1.063 54.873 56.100 -0.273 0.000 0.930 72 R CB 2.569 32.520 30.300 -0.582 0.000 1.218 72 R HN 0.619 nan 8.270 nan 0.000 0.473 73 E N 0.626 120.882 120.200 0.094 0.000 2.359 73 E HA 0.837 5.187 4.350 0.000 0.000 0.266 73 E C -1.627 175.135 176.600 0.269 0.000 0.920 73 E CA -1.257 55.284 56.400 0.235 0.000 0.788 73 E CB 2.337 32.223 29.700 0.310 0.000 1.279 73 E HN 0.536 nan 8.360 nan 0.000 0.438 74 A N 1.818 124.777 122.820 0.231 0.000 2.517 74 A HA 0.413 4.733 4.320 0.000 0.000 0.297 74 A C -1.641 176.033 177.584 0.149 0.000 1.050 74 A CA -0.945 51.174 52.037 0.137 0.000 0.694 74 A CB 1.430 20.363 19.000 -0.111 0.000 1.277 74 A HN 0.633 nan 8.150 nan 0.000 0.400 75 D N 1.521 122.033 120.400 0.186 0.000 2.425 75 D HA 0.407 5.048 4.640 0.000 0.000 0.247 75 D C 0.109 176.464 176.300 0.091 0.000 1.147 75 D CA 0.696 54.759 54.000 0.106 0.000 0.879 75 D CB 0.538 41.358 40.800 0.033 0.000 1.179 75 D HN 0.315 nan 8.370 nan 0.000 0.456 76 I N 2.460 122.990 120.570 -0.067 0.000 2.603 76 I HA 0.182 4.353 4.170 0.000 0.000 0.300 76 I C 0.559 176.578 176.117 -0.163 0.000 1.017 76 I CA -0.607 60.539 61.300 -0.256 0.000 1.098 76 I CB 1.556 39.035 38.000 -0.867 0.000 1.279 76 I HN 0.358 nan 8.210 nan 0.000 0.437 77 N N 2.473 121.080 118.700 -0.156 0.000 2.708 77 N HA -0.296 4.444 4.740 0.000 0.000 0.251 77 N C -0.524 174.979 175.510 -0.012 0.000 1.123 77 N CA 0.815 53.818 53.050 -0.079 0.000 0.739 77 N CB -1.659 36.784 38.487 -0.072 0.000 1.113 77 N HN 0.615 nan 8.380 nan 0.000 0.561 78 Y N 0.890 121.130 120.300 -0.101 0.000 2.304 78 Y HA 0.415 4.965 4.550 0.000 0.000 0.328 78 Y C 1.799 177.641 175.900 -0.098 0.000 1.123 78 Y CA 0.987 59.036 58.100 -0.084 0.000 1.218 78 Y CB 0.873 39.275 38.460 -0.096 0.000 1.207 78 Y HN 0.177 nan 8.280 nan 0.000 0.495 79 T N -0.595 113.407 114.554 -0.919 0.000 3.250 79 T HA 0.333 4.683 4.350 0.000 0.000 0.265 79 T C 0.066 174.176 174.700 -0.983 0.000 0.973 79 T CA 0.466 62.133 62.100 -0.722 0.000 1.040 79 T CB -0.377 68.290 68.868 -0.334 0.000 1.167 79 T HN 0.686 nan 8.240 nan 0.000 0.471 80 S N -0.620 114.497 115.700 -0.973 0.000 2.636 80 S HA 0.686 5.156 4.470 0.000 0.000 0.268 80 S C 0.477 174.982 174.600 -0.159 0.000 1.159 80 S CA -0.061 57.866 58.200 -0.455 0.000 0.815 80 S CB 1.069 64.145 63.200 -0.206 0.000 1.130 80 S HN 1.745 nan 8.310 nan 0.000 0.471 81 G N 0.494 109.318 108.800 0.040 0.000 2.562 81 G HA2 -0.113 3.847 3.960 0.000 0.000 0.250 81 G HA3 -0.113 3.847 3.960 0.000 0.000 0.250 81 G C -0.492 174.513 174.900 0.176 0.000 1.269 81 G CA -0.070 45.077 45.100 0.077 0.000 0.919 81 G HN 1.161 nan 8.290 nan 0.000 0.574 82 F N 1.524 121.621 119.950 0.245 0.000 2.496 82 F HA 0.458 4.985 4.527 0.000 0.000 0.344 82 F C 1.819 177.819 175.800 0.334 0.000 1.155 82 F CA 0.233 58.390 58.000 0.261 0.000 1.302 82 F CB 0.441 39.549 39.000 0.179 0.000 1.159 82 F HN 0.458 nan 8.300 nan 0.000 0.595 83 R N 1.570 122.333 120.500 0.439 0.000 2.641 83 R HA 0.097 4.438 4.340 0.000 0.000 0.269 83 R C 0.175 176.659 176.300 0.306 0.000 1.074 83 R CA -0.451 55.815 56.100 0.277 0.000 1.133 83 R CB 0.364 30.765 30.300 0.169 0.000 1.029 83 R HN 0.752 nan 8.270 nan 0.000 0.488 84 N N -0.860 117.989 118.700 0.248 0.000 2.620 84 N HA 0.026 4.767 4.740 0.000 0.000 0.307 84 N C 0.130 175.697 175.510 0.095 0.000 1.316 84 N CA -0.512 52.639 53.050 0.169 0.000 0.931 84 N CB 0.356 38.920 38.487 0.129 0.000 1.116 84 N HN 0.418 nan 8.380 nan 0.000 0.573 85 S N -2.920 112.743 115.700 -0.062 0.000 2.568 85 S HA 0.227 4.697 4.470 0.000 0.000 0.232 85 S C -0.880 173.553 174.600 -0.279 0.000 0.975 85 S CA -0.688 57.290 58.200 -0.370 0.000 0.949 85 S CB -0.577 62.021 63.200 -1.004 0.000 0.829 85 S HN 0.469 nan 8.310 nan 0.000 0.479 86 D N 2.596 122.932 120.400 -0.107 0.000 2.198 86 D HA 0.514 5.155 4.640 0.000 0.000 0.245 86 D C -0.029 176.244 176.300 -0.045 0.000 1.079 86 D CA -0.211 53.783 54.000 -0.010 0.000 0.854 86 D CB 0.963 41.789 40.800 0.045 0.000 1.148 86 D HN 0.141 nan 8.370 nan 0.000 0.456 87 R N 1.509 122.014 120.500 0.008 0.000 2.651 87 R HA 0.508 4.849 4.340 0.000 0.000 0.278 87 R C -0.666 175.771 176.300 0.227 0.000 1.010 87 R CA -0.760 55.354 56.100 0.023 0.000 0.896 87 R CB 2.137 32.331 30.300 -0.176 0.000 1.211 87 R HN 0.473 nan 8.270 nan 0.000 0.456 88 I N 2.203 122.919 120.570 0.243 0.000 2.498 88 I HA 0.443 4.614 4.170 0.000 0.000 0.301 88 I C -1.067 175.259 176.117 0.347 0.000 0.984 88 I CA -1.035 60.484 61.300 0.365 0.000 1.204 88 I CB 1.191 39.383 38.000 0.320 0.000 1.362 88 I HN 0.441 nan 8.210 nan 0.000 0.471 89 L N 7.948 129.401 121.223 0.385 0.000 2.376 89 L HA 0.442 4.782 4.340 0.000 0.000 0.275 89 L C -1.422 175.813 176.870 0.609 0.000 0.987 89 L CA -0.448 54.598 54.840 0.343 0.000 0.828 89 L CB 1.570 43.636 42.059 0.012 0.000 1.249 89 L HN 0.486 nan 8.230 nan 0.000 0.409 90 Y N 1.252 121.827 120.300 0.458 0.000 2.425 90 Y HA 0.849 5.400 4.550 0.000 0.000 0.344 90 Y C -0.167 175.798 175.900 0.109 0.000 0.969 90 Y CA -1.353 56.959 58.100 0.354 0.000 1.052 90 Y CB 1.387 40.002 38.460 0.259 0.000 1.215 90 Y HN 0.521 nan 8.280 nan 0.000 0.451 91 S N 0.728 116.233 115.700 -0.326 0.000 2.713 91 S HA 0.353 4.823 4.470 0.000 0.000 0.283 91 S C 0.700 174.794 174.600 -0.843 0.000 1.161 91 S CA -0.162 57.387 58.200 -1.086 0.000 0.999 91 S CB 1.169 63.346 63.200 -1.705 0.000 1.039 91 S HN 0.928 nan 8.310 nan 0.000 0.548 92 S N 0.054 115.257 115.700 -0.828 0.000 2.474 92 S HA -0.071 4.399 4.470 0.000 0.000 0.235 92 S C 0.464 174.616 174.600 -0.747 0.000 0.997 92 S CA 0.785 58.540 58.200 -0.742 0.000 0.949 92 S CB -0.748 62.163 63.200 -0.482 0.000 0.766 92 S HN 0.880 nan 8.310 nan 0.000 0.517 93 D N -0.869 119.192 120.400 -0.564 0.000 2.463 93 D HA 0.128 4.769 4.640 0.000 0.000 0.224 93 D C -0.517 175.742 176.300 -0.067 0.000 1.174 93 D CA -0.841 52.987 54.000 -0.287 0.000 0.829 93 D CB -1.286 39.424 40.800 -0.149 0.000 0.993 93 D HN 0.520 nan 8.370 nan 0.000 0.497 94 W N 0.562 121.841 121.300 -0.034 0.000 4.949 94 W HA -0.222 4.438 4.660 0.000 0.000 0.380 94 W C -0.614 175.974 176.519 0.115 0.000 1.446 94 W CA -0.328 57.058 57.345 0.068 0.000 0.869 94 W CB -2.206 27.296 29.460 0.069 0.000 2.591 94 W HN 0.090 nan 8.180 nan 0.000 1.398 95 L N 1.524 122.880 121.223 0.221 0.000 2.305 95 L HA 0.544 4.884 4.340 0.000 0.000 0.281 95 L C 0.816 177.993 176.870 0.512 0.000 1.085 95 L CA -0.659 54.385 54.840 0.341 0.000 0.813 95 L CB 0.490 42.818 42.059 0.448 0.000 1.157 95 L HN -0.036 nan 8.230 nan 0.000 0.436 96 I N 3.041 123.839 120.570 0.379 0.000 2.436 96 I HA 0.382 4.552 4.170 0.000 0.000 0.289 96 I C -1.007 175.182 176.117 0.121 0.000 1.010 96 I CA -0.602 60.932 61.300 0.390 0.000 1.098 96 I CB 1.603 39.791 38.000 0.313 0.000 1.266 96 I HN 0.390 nan 8.210 nan 0.000 0.434 97 Y N 4.383 124.831 120.300 0.246 0.000 2.562 97 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 97 Y C -0.211 175.789 175.900 0.166 0.000 1.025 97 Y CA -0.922 57.265 58.100 0.145 0.000 1.082 97 Y CB 2.117 40.598 38.460 0.034 0.000 1.264 97 Y HN 0.468 nan 8.280 nan 0.000 0.478 98 K N -0.725 119.820 120.400 0.243 0.000 2.435 98 K HA 0.839 5.160 4.320 0.000 0.000 0.251 98 K C -1.345 175.277 176.600 0.037 0.000 0.954 98 K CA -0.794 55.564 56.287 0.119 0.000 0.820 98 K CB 2.395 34.718 32.500 -0.297 0.000 1.292 98 K HN 0.530 nan 8.250 nan 0.000 0.436 99 T N 0.141 114.672 114.554 -0.038 0.000 2.912 99 T HA 0.429 4.779 4.350 0.000 0.000 0.299 99 T C -0.519 174.087 174.700 -0.156 0.000 1.052 99 T CA -0.338 61.603 62.100 -0.265 0.000 0.996 99 T CB 1.427 69.923 68.868 -0.621 0.000 1.070 99 T HN 0.831 nan 8.240 nan 0.000 0.465 100 T N -0.325 114.102 114.554 -0.212 0.000 3.275 100 T HA 0.271 4.621 4.350 0.000 0.000 0.298 100 T C -0.090 174.466 174.700 -0.240 0.000 0.988 100 T CA -0.177 61.831 62.100 -0.152 0.000 0.936 100 T CB -0.124 68.696 68.868 -0.079 0.000 1.159 100 T HN 0.600 nan 8.240 nan 0.000 0.519 101 D N -0.119 120.097 120.400 -0.306 0.000 2.740 101 D HA 0.159 4.799 4.640 0.000 0.000 0.301 101 D C -0.042 176.120 176.300 -0.231 0.000 1.408 101 D CA -0.677 53.167 54.000 -0.260 0.000 0.808 101 D CB -1.207 39.505 40.800 -0.147 0.000 1.128 101 D HN 0.539 nan 8.370 nan 0.000 0.465 102 H N -0.556 118.387 119.070 -0.212 0.000 2.933 102 H HA -0.214 4.342 4.556 0.000 0.000 0.301 102 H C -0.492 174.843 175.328 0.012 0.000 1.280 102 H CA 0.415 56.392 56.048 -0.119 0.000 1.155 102 H CB -2.341 27.458 29.762 0.062 0.000 1.379 102 H HN 0.209 nan 8.280 nan 0.000 0.419 103 Y N -4.354 115.858 120.300 -0.147 0.000 4.604 103 Y HA -0.375 4.175 4.550 0.000 0.000 0.230 103 Y C 1.673 177.397 175.900 -0.293 0.000 1.066 103 Y CA 1.205 59.151 58.100 -0.257 0.000 1.990 103 Y CB -2.491 36.097 38.460 0.213 0.000 1.619 103 Y HN 0.467 nan 8.280 nan 0.000 0.649 104 Q N -1.068 118.618 119.800 -0.189 0.000 2.062 104 Q HA 0.122 4.463 4.340 0.000 0.000 0.196 104 Q C 0.995 176.861 176.000 -0.224 0.000 0.967 104 Q CA 1.598 57.342 55.803 -0.099 0.000 0.832 104 Q CB 0.221 28.944 28.738 -0.026 0.000 0.899 104 Q HN 0.600 nan 8.270 nan 0.000 0.442 105 T N 0.462 114.755 114.554 -0.436 0.000 2.886 105 T HA 0.713 5.064 4.350 0.000 0.000 0.292 105 T C -1.075 173.239 174.700 -0.643 0.000 1.012 105 T CA -0.564 61.330 62.100 -0.343 0.000 0.982 105 T CB 1.051 69.820 68.868 -0.166 0.000 1.018 105 T HN 0.200 nan 8.240 nan 0.000 0.451 106 F N 0.808 120.743 119.950 -0.026 0.000 2.547 106 F HA 0.629 5.156 4.527 0.000 0.000 0.316 106 F C 0.398 176.258 175.800 0.100 0.000 1.121 106 F CA -0.807 57.197 58.000 0.006 0.000 0.911 106 F CB 2.367 41.320 39.000 -0.078 0.000 1.179 106 F HN 0.414 nan 8.300 nan 0.000 0.443 107 T N 1.665 116.395 114.554 0.293 0.000 2.863 107 T HA 0.305 4.655 4.350 0.000 0.000 0.285 107 T C -0.641 174.093 174.700 0.057 0.000 1.009 107 T CA -1.055 61.148 62.100 0.170 0.000 0.989 107 T CB 1.914 70.784 68.868 0.002 0.000 1.004 107 T HN 0.477 nan 8.240 nan 0.000 0.455 108 K N 2.382 122.663 120.400 -0.200 0.000 2.412 108 K HA 0.230 4.550 4.320 0.000 0.000 0.281 108 K C 0.766 177.177 176.600 -0.315 0.000 1.027 108 K CA 0.004 55.902 56.287 -0.648 0.000 0.989 108 K CB 0.164 32.377 32.500 -0.479 0.000 0.935 108 K HN 0.706 nan 8.250 nan 0.000 0.475 109 I N 0.038 120.446 120.570 -0.269 0.000 4.433 109 I HA 0.274 4.444 4.170 0.000 0.000 0.322 109 I C 0.267 176.342 176.117 -0.070 0.000 1.284 109 I CA -0.588 60.639 61.300 -0.122 0.000 1.269 109 I CB 0.425 38.380 38.000 -0.075 0.000 1.219 109 I HN 0.266 nan 8.210 nan 0.000 0.436 110 R N 0.000 120.456 120.500 -0.073 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535