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 1bri_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADANYTSGF 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 0.000 176.056 176.094 -0.063 0.000 1.182 3 V CA 0.000 nan 62.300 nan 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 2.866 123.395 120.570 -0.067 0.000 2.306 4 I HA 0.517 4.687 4.170 0.000 0.000 0.288 4 I C 0.259 176.369 176.117 -0.010 0.000 1.036 4 I CA -0.312 60.972 61.300 -0.026 0.000 1.221 4 I CB 1.258 39.245 38.000 -0.023 0.000 1.385 4 I HN 0.789 nan 8.210 nan 0.000 0.472 5 N N 2.873 121.563 118.700 -0.016 0.000 2.217 5 N HA 0.024 4.765 4.740 0.000 0.000 0.239 5 N C -0.038 175.437 175.510 -0.058 0.000 1.330 5 N CA -0.383 52.661 53.050 -0.010 0.000 0.838 5 N CB 0.106 38.541 38.487 -0.086 0.000 1.287 5 N HN 0.508 nan 8.380 nan 0.000 0.498 6 T N -3.072 111.456 114.554 -0.044 0.000 2.927 6 T HA 0.449 4.799 4.350 0.000 0.000 0.281 6 T C 0.898 175.563 174.700 -0.058 0.000 0.998 6 T CA -0.581 61.474 62.100 -0.075 0.000 1.019 6 T CB 0.638 69.518 68.868 0.020 0.000 1.061 6 T HN -0.150 nan 8.240 nan 0.000 0.518 7 F N 0.698 120.681 119.950 0.055 0.000 2.102 7 F HA -0.041 4.486 4.527 0.001 0.000 0.298 7 F C 2.419 178.249 175.800 0.049 0.000 1.105 7 F CA 1.499 59.531 58.000 0.053 0.000 1.239 7 F CB -0.548 38.476 39.000 0.040 0.000 0.991 7 F HN 0.609 nan 8.300 nan 0.000 0.474 8 D N -0.352 120.187 120.400 0.231 0.000 2.097 8 D HA -0.107 4.533 4.640 0.000 0.000 0.197 8 D C 2.516 178.881 176.300 0.109 0.000 0.984 8 D CA 1.472 55.555 54.000 0.139 0.000 0.826 8 D CB -0.889 39.973 40.800 0.104 0.000 0.973 8 D HN 0.346 nan 8.370 nan 0.000 0.460 9 G N 1.209 110.069 108.800 0.100 0.000 2.491 9 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 9 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 9 G C 1.896 176.872 174.900 0.126 0.000 1.180 9 G CA 1.179 46.338 45.100 0.098 0.000 0.774 9 G HN 0.226 nan 8.290 nan 0.000 0.562 10 V N 1.607 121.580 119.914 0.100 0.000 2.307 10 V HA -0.076 4.044 4.120 0.000 0.000 0.245 10 V C 3.343 179.491 176.094 0.090 0.000 1.045 10 V CA 1.963 64.308 62.300 0.074 0.000 1.024 10 V CB -1.096 30.734 31.823 0.011 0.000 0.651 10 V HN 0.503 nan 8.190 nan 0.000 0.449 11 A N 0.240 123.125 122.820 0.108 0.000 1.873 11 A HA -0.323 3.998 4.320 0.000 0.000 0.218 11 A C 2.017 179.640 177.584 0.065 0.000 1.193 11 A CA 2.410 54.511 52.037 0.108 0.000 0.629 11 A CB -0.838 18.238 19.000 0.127 0.000 0.826 11 A HN 0.533 nan 8.150 nan 0.000 0.447 12 D N -2.025 118.411 120.400 0.060 0.000 2.117 12 D HA -0.151 4.489 4.640 0.000 0.000 0.197 12 D C 1.705 177.977 176.300 -0.047 0.000 0.987 12 D CA 1.494 55.494 54.000 -0.001 0.000 0.829 12 D CB -0.435 40.376 40.800 0.019 0.000 0.961 12 D HN 0.586 nan 8.370 nan 0.000 0.460 13 Y N 1.083 121.347 120.300 -0.061 0.000 2.145 13 Y HA -0.145 4.405 4.550 0.001 0.000 0.286 13 Y C 2.260 178.064 175.900 -0.159 0.000 1.145 13 Y CA 1.255 59.339 58.100 -0.027 0.000 1.148 13 Y CB -0.360 38.134 38.460 0.057 0.000 0.981 13 Y HN -0.070 nan 8.280 nan 0.000 0.507 14 L N -0.273 120.977 121.223 0.046 0.000 2.017 14 L HA -0.285 4.055 4.340 0.000 0.000 0.208 14 L C 2.486 179.072 176.870 -0.473 0.000 1.073 14 L CA 1.729 56.490 54.840 -0.132 0.000 0.745 14 L CB -0.604 41.443 42.059 -0.021 0.000 0.894 14 L HN 0.279 nan 8.230 nan 0.000 0.432 15 Q N -1.097 118.515 119.800 -0.313 0.000 2.226 15 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 15 Q C 1.987 177.633 176.000 -0.590 0.000 0.975 15 Q CA 1.777 57.368 55.803 -0.354 0.000 0.866 15 Q CB -0.109 28.564 28.738 -0.108 0.000 0.915 15 Q HN 0.543 nan 8.270 nan 0.000 0.440 16 T N -0.583 113.498 114.554 -0.787 0.000 2.925 16 T HA -0.028 4.322 4.350 0.000 0.000 0.245 16 T C 0.972 174.748 174.700 -1.541 0.000 1.025 16 T CA 0.803 62.250 62.100 -1.090 0.000 1.149 16 T CB -0.090 67.976 68.868 -1.336 0.000 0.866 16 T HN 0.248 nan 8.240 nan 0.000 0.437 17 Y N 0.291 120.013 120.300 -0.963 0.000 2.478 17 Y HA 0.270 4.821 4.550 0.000 0.000 0.261 17 Y C 0.524 175.992 175.900 -0.721 0.000 1.127 17 Y CA -0.921 56.677 58.100 -0.836 0.000 1.288 17 Y CB -0.752 37.237 38.460 -0.786 0.000 1.084 17 Y HN 0.423 nan 8.280 nan 0.000 0.530 18 H N 0.418 119.186 119.070 -0.503 0.000 2.713 18 H HA -0.202 4.354 4.556 0.000 0.000 0.311 18 H C -0.204 175.129 175.328 0.009 0.000 1.175 18 H CA 0.776 56.406 56.048 -0.697 0.000 1.143 18 H CB -1.756 27.700 29.762 -0.510 0.000 1.434 18 H HN 0.454 nan 8.280 nan 0.000 0.418 19 K N -1.087 119.399 120.400 0.143 0.000 2.639 19 K HA 0.473 4.793 4.320 0.000 0.000 0.279 19 K C -1.249 175.463 176.600 0.187 0.000 0.976 19 K CA -1.100 55.324 56.287 0.230 0.000 0.861 19 K CB 1.410 34.044 32.500 0.224 0.000 1.436 19 K HN 0.028 nan 8.250 nan 0.000 0.400 20 L N 1.581 122.829 121.223 0.041 0.000 2.453 20 L HA 0.378 4.718 4.340 0.000 0.000 0.261 20 L C -1.963 174.794 176.870 -0.188 0.000 1.179 20 L CA -1.866 52.891 54.840 -0.138 0.000 0.813 20 L CB 0.274 42.182 42.059 -0.251 0.000 1.110 20 L HN 0.573 nan 8.230 nan 0.000 0.466 21 P HA 0.010 nan 4.420 nan 0.000 0.270 21 P C -0.443 176.776 177.300 -0.135 0.000 1.223 21 P CA -0.241 62.487 63.100 -0.621 0.000 0.785 21 P CB 0.399 31.700 31.700 -0.666 0.000 0.923 22 D N 0.320 120.645 120.400 -0.125 0.000 2.392 22 D HA -0.107 4.533 4.640 0.000 0.000 0.228 22 D C 0.986 177.253 176.300 -0.055 0.000 1.003 22 D CA 0.759 54.731 54.000 -0.047 0.000 0.917 22 D CB -0.575 40.200 40.800 -0.042 0.000 0.890 22 D HN 0.476 nan 8.370 nan 0.000 0.532 23 N N -0.003 118.633 118.700 -0.106 0.000 2.383 23 N HA -0.130 4.610 4.740 0.000 0.000 0.192 23 N C -0.291 175.023 175.510 -0.326 0.000 1.141 23 N CA -0.054 52.868 53.050 -0.214 0.000 0.851 23 N CB -0.189 38.122 38.487 -0.294 0.000 0.976 23 N HN 0.162 nan 8.380 nan 0.000 0.465 24 Y N 1.225 121.472 120.300 -0.087 0.000 2.387 24 Y HA 0.549 5.099 4.550 0.001 0.000 0.336 24 Y C 0.615 176.481 175.900 -0.057 0.000 1.067 24 Y CA -1.101 56.955 58.100 -0.073 0.000 1.114 24 Y CB 1.559 39.987 38.460 -0.053 0.000 1.208 24 Y HN -0.049 nan 8.280 nan 0.000 0.458 25 I N -0.741 119.869 120.570 0.067 0.000 2.769 25 I HA 0.631 4.802 4.170 0.000 0.000 0.298 25 I C -0.147 175.989 176.117 0.032 0.000 1.128 25 I CA -1.136 60.182 61.300 0.029 0.000 1.031 25 I CB 2.147 40.127 38.000 -0.033 0.000 1.235 25 I HN 0.572 nan 8.210 nan 0.000 0.423 26 T N 0.322 114.908 114.554 0.053 0.000 2.766 26 T HA 0.251 4.601 4.350 0.000 0.000 0.295 26 T C 0.861 175.588 174.700 0.045 0.000 1.024 26 T CA -0.339 61.800 62.100 0.064 0.000 1.018 26 T CB 1.308 70.226 68.868 0.083 0.000 1.002 26 T HN 0.787 nan 8.240 nan 0.000 0.532 27 K N 0.308 120.764 120.400 0.095 0.000 2.032 27 K HA -0.147 4.173 4.320 0.000 0.000 0.209 27 K C 2.788 179.528 176.600 0.234 0.000 1.048 27 K CA 1.832 58.240 56.287 0.202 0.000 0.927 27 K CB -0.582 32.088 32.500 0.283 0.000 0.712 27 K HN 0.806 nan 8.250 nan 0.000 0.441 28 S N 0.821 116.616 115.700 0.158 0.000 2.382 28 S HA -0.172 4.298 4.470 0.000 0.000 0.228 28 S C 1.805 176.472 174.600 0.112 0.000 1.027 28 S CA 1.325 59.602 58.200 0.128 0.000 0.991 28 S CB -0.181 63.075 63.200 0.094 0.000 0.823 28 S HN 0.299 nan 8.310 nan 0.000 0.469 29 E N 1.349 121.603 120.200 0.089 0.000 2.072 29 E HA 0.002 4.352 4.350 0.000 0.000 0.191 29 E C 2.458 179.104 176.600 0.077 0.000 0.985 29 E CA 1.031 57.471 56.400 0.068 0.000 0.801 29 E CB -0.422 29.305 29.700 0.045 0.000 0.750 29 E HN 0.729 nan 8.360 nan 0.000 0.452 30 A N 1.044 123.916 122.820 0.087 0.000 1.877 30 A HA -0.263 4.058 4.320 0.000 0.000 0.216 30 A C 2.049 179.802 177.584 0.282 0.000 1.186 30 A CA 1.483 53.586 52.037 0.110 0.000 0.620 30 A CB -0.503 18.466 19.000 -0.051 0.000 0.822 30 A HN 0.167 nan 8.150 nan 0.000 0.443 31 Q N -0.613 119.385 119.800 0.331 0.000 2.135 31 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 31 Q C 2.296 178.385 176.000 0.148 0.000 0.981 31 Q CA 1.421 57.376 55.803 0.254 0.000 0.856 31 Q CB -0.409 28.436 28.738 0.179 0.000 0.902 31 Q HN 0.690 nan 8.270 nan 0.000 0.425 32 A N 0.476 123.368 122.820 0.120 0.000 2.070 32 A HA -0.098 4.222 4.320 0.000 0.000 0.220 32 A C 1.765 179.392 177.584 0.073 0.000 1.159 32 A CA 0.924 53.008 52.037 0.079 0.000 0.656 32 A CB -0.306 18.733 19.000 0.065 0.000 0.800 32 A HN 0.306 nan 8.150 nan 0.000 0.453 33 L N -1.495 119.782 121.223 0.090 0.000 2.592 33 L HA 0.250 4.591 4.340 0.000 0.000 0.227 33 L C 1.504 178.429 176.870 0.091 0.000 1.127 33 L CA 0.519 55.405 54.840 0.077 0.000 0.884 33 L CB 0.002 42.101 42.059 0.066 0.000 1.065 33 L HN 0.550 nan 8.230 nan 0.000 0.457 34 G N -1.143 107.722 108.800 0.108 0.000 2.144 34 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 34 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 34 G C -0.172 174.819 174.900 0.152 0.000 0.988 34 G CA -0.402 44.756 45.100 0.097 0.000 0.659 34 G HN 0.291 nan 8.290 nan 0.000 0.522 35 W N 1.367 122.665 121.300 -0.003 0.000 2.251 35 W HA 0.502 5.162 4.660 0.000 0.000 0.327 35 W C -0.166 176.352 176.519 -0.002 0.000 1.361 35 W CA -0.356 56.983 57.345 -0.009 0.000 1.234 35 W CB 0.830 30.283 29.460 -0.011 0.000 1.212 35 W HN 0.356 nan 8.180 nan 0.000 0.557 36 V N 8.865 128.518 119.914 -0.434 0.000 2.380 36 V HA 0.329 4.449 4.120 0.000 0.000 0.286 36 V C 0.980 176.634 176.094 -0.733 0.000 1.015 36 V CA -0.230 61.764 62.300 -0.510 0.000 0.834 36 V CB 0.435 32.134 31.823 -0.207 0.000 1.009 36 V HN 0.848 nan 8.190 nan 0.000 0.428 37 A N 3.357 125.554 122.820 -1.039 0.000 1.940 37 A HA -0.125 4.195 4.320 0.000 0.000 0.219 37 A C 2.205 179.740 177.584 -0.083 0.000 1.176 37 A CA 2.416 54.056 52.037 -0.663 0.000 0.631 37 A CB -0.275 18.378 19.000 -0.579 0.000 0.814 37 A HN 0.693 nan 8.150 nan 0.000 0.446 38 S N -1.004 114.652 115.700 -0.072 0.000 2.507 38 S HA -0.054 4.417 4.470 0.000 0.000 0.235 38 S C 1.760 176.495 174.600 0.226 0.000 0.988 38 S CA 1.253 59.526 58.200 0.121 0.000 0.944 38 S CB -0.042 63.170 63.200 0.021 0.000 0.762 38 S HN 0.572 nan 8.310 nan 0.000 0.526 39 K N -0.259 120.162 120.400 0.036 0.000 2.354 39 K HA 0.333 4.653 4.320 0.000 0.000 0.194 39 K C 1.189 177.580 176.600 -0.347 0.000 1.038 39 K CA 0.401 56.663 56.287 -0.043 0.000 1.052 39 K CB 0.252 32.724 32.500 -0.048 0.000 0.861 39 K HN 0.483 nan 8.250 nan 0.000 0.535 40 G N 3.603 112.036 108.800 -0.612 0.000 2.341 40 G HA2 -0.316 3.644 3.960 0.000 0.000 0.292 40 G HA3 -0.316 3.644 3.960 0.000 0.000 0.292 40 G C 0.324 175.072 174.900 -0.252 0.000 1.021 40 G CA 0.675 45.254 45.100 -0.868 0.000 0.905 40 G HN 0.576 nan 8.290 nan 0.000 0.508 41 N N -0.421 118.281 118.700 0.005 0.000 2.251 41 N HA 0.195 4.936 4.740 0.000 0.000 0.217 41 N C 1.689 177.309 175.510 0.183 0.000 1.124 41 N CA 0.188 53.285 53.050 0.078 0.000 0.843 41 N CB 0.134 38.653 38.487 0.054 0.000 1.024 41 N HN 0.396 nan 8.380 nan 0.000 0.501 42 L N 1.019 122.390 121.223 0.246 0.000 2.043 42 L HA -0.045 4.296 4.340 0.000 0.000 0.212 42 L C 2.170 179.066 176.870 0.044 0.000 1.075 42 L CA 1.957 56.822 54.840 0.043 0.000 0.752 42 L CB -0.865 41.003 42.059 -0.317 0.000 0.891 42 L HN 0.308 nan 8.230 nan 0.000 0.432 43 A N -1.542 121.332 122.820 0.089 0.000 2.119 43 A HA -0.132 4.188 4.320 0.000 0.000 0.217 43 A C 1.828 179.422 177.584 0.016 0.000 1.153 43 A CA 1.483 53.544 52.037 0.042 0.000 0.692 43 A CB -0.567 18.434 19.000 0.001 0.000 0.799 43 A HN 0.529 nan 8.150 nan 0.000 0.458 44 D N -0.606 119.812 120.400 0.029 0.000 2.162 44 D HA -0.059 4.581 4.640 0.000 0.000 0.205 44 D C 2.131 178.446 176.300 0.026 0.000 0.964 44 D CA 1.785 55.798 54.000 0.022 0.000 0.847 44 D CB -0.144 40.672 40.800 0.027 0.000 0.988 44 D HN 0.448 nan 8.370 nan 0.000 0.480 45 V N -2.078 117.862 119.914 0.044 0.000 3.354 45 V HA 0.513 4.634 4.120 0.000 0.000 0.258 45 V C 0.770 176.877 176.094 0.021 0.000 1.159 45 V CA 0.741 63.067 62.300 0.044 0.000 1.125 45 V CB 0.024 31.898 31.823 0.084 0.000 0.774 45 V HN 0.065 nan 8.190 nan 0.000 0.464 46 A N 0.828 123.648 122.820 0.001 0.000 3.300 46 A HA 0.715 5.036 4.320 0.000 0.000 0.300 46 A C -2.932 174.631 177.584 -0.034 0.000 1.099 46 A CA -1.115 50.905 52.037 -0.027 0.000 0.846 46 A CB 0.110 19.075 19.000 -0.058 0.000 1.255 46 A HN 0.366 nan 8.150 nan 0.000 0.519 47 P HA 0.253 nan 4.420 nan 0.000 0.261 47 P C 1.201 178.474 177.300 -0.046 0.000 1.183 47 P CA 2.238 65.320 63.100 -0.030 0.000 0.761 47 P CB 0.682 32.365 31.700 -0.027 0.000 0.785 48 G N 1.458 110.227 108.800 -0.052 0.000 2.168 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 48 G C 0.151 174.988 174.900 -0.105 0.000 0.997 48 G CA -0.022 45.033 45.100 -0.076 0.000 0.708 48 G HN 0.462 nan 8.290 nan 0.000 0.520 49 K N 0.006 120.345 120.400 -0.102 0.000 2.166 49 K HA 0.805 5.125 4.320 0.000 0.000 0.245 49 K C -0.106 176.376 176.600 -0.197 0.000 0.967 49 K CA -0.489 55.694 56.287 -0.174 0.000 0.863 49 K CB 1.865 34.270 32.500 -0.158 0.000 1.107 49 K HN 0.119 nan 8.250 nan 0.000 0.436 50 S N 0.770 116.255 115.700 -0.359 0.000 2.599 50 S HA 0.502 4.973 4.470 0.000 0.000 0.287 50 S C -0.360 174.061 174.600 -0.298 0.000 1.105 50 S CA -0.795 57.167 58.200 -0.397 0.000 0.899 50 S CB 1.192 64.083 63.200 -0.514 0.000 1.100 50 S HN 0.304 nan 8.310 nan 0.000 0.482 51 I N 2.475 122.864 120.570 -0.303 0.000 2.496 51 I HA 0.549 4.719 4.170 0.000 0.000 0.285 51 I C 0.893 177.112 176.117 0.170 0.000 1.080 51 I CA 0.499 61.707 61.300 -0.154 0.000 1.404 51 I CB -0.037 37.798 38.000 -0.274 0.000 1.403 51 I HN 0.805 nan 8.210 nan 0.000 0.539 52 G N 2.659 111.594 108.800 0.225 0.000 2.616 52 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 52 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 52 G C -0.023 174.971 174.900 0.157 0.000 1.489 52 G CA 0.145 45.371 45.100 0.211 0.000 0.836 52 G HN 0.942 nan 8.290 nan 0.000 0.527 53 G N -0.029 108.875 108.800 0.174 0.000 2.253 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 53 G C -0.028 174.959 174.900 0.145 0.000 0.997 53 G CA 0.343 45.563 45.100 0.200 0.000 0.640 53 G HN 0.822 nan 8.290 nan 0.000 0.496 54 D N 1.403 121.881 120.400 0.132 0.000 2.362 54 D HA 0.365 5.005 4.640 0.000 0.000 0.242 54 D C 1.046 177.402 176.300 0.094 0.000 1.132 54 D CA -0.212 53.854 54.000 0.109 0.000 0.907 54 D CB 1.004 41.879 40.800 0.125 0.000 1.195 54 D HN 0.045 nan 8.370 nan 0.000 0.429 55 I N 1.483 122.094 120.570 0.067 0.000 2.710 55 I HA -0.061 4.109 4.170 0.000 0.000 0.286 55 I C 0.260 176.445 176.117 0.113 0.000 1.181 55 I CA 0.175 61.509 61.300 0.057 0.000 1.430 55 I CB -0.574 37.437 38.000 0.018 0.000 1.367 55 I HN 0.239 nan 8.210 nan 0.000 0.577 56 F N 5.557 125.503 119.950 -0.007 0.000 2.402 56 F HA 0.288 4.815 4.527 0.000 0.000 0.355 56 F C 1.357 177.140 175.800 -0.029 0.000 1.123 56 F CA -0.169 57.818 58.000 -0.022 0.000 1.021 56 F CB 1.302 40.301 39.000 -0.001 0.000 1.160 56 F HN 0.525 nan 8.300 nan 0.000 0.451 57 S N 3.500 118.773 115.700 -0.712 0.000 2.359 57 S HA -0.245 4.225 4.470 0.000 0.000 0.224 57 S C 1.063 175.343 174.600 -0.532 0.000 1.035 57 S CA 1.806 59.687 58.200 -0.532 0.000 1.018 57 S CB -0.472 62.452 63.200 -0.459 0.000 0.876 57 S HN 0.879 nan 8.310 nan 0.000 0.448 58 N N -0.552 117.609 118.700 -0.897 0.000 2.782 58 N HA -0.221 4.519 4.740 0.000 0.000 0.251 58 N C 0.805 176.181 175.510 -0.223 0.000 1.101 58 N CA 1.287 54.126 53.050 -0.351 0.000 0.764 58 N CB -1.704 36.684 38.487 -0.165 0.000 1.122 58 N HN 0.434 nan 8.380 nan 0.000 0.561 59 R N -0.063 120.279 120.500 -0.263 0.000 2.119 59 R HA -0.094 4.246 4.340 0.000 0.000 0.246 59 R C 2.317 178.561 176.300 -0.094 0.000 1.146 59 R CA 2.944 58.950 56.100 -0.156 0.000 0.962 59 R CB -2.003 28.202 30.300 -0.157 0.000 0.863 59 R HN 0.823 nan 8.270 nan 0.000 0.442 60 E N -0.484 119.668 120.200 -0.081 0.000 2.472 60 E HA 0.253 4.603 4.350 0.000 0.000 0.200 60 E C 2.006 178.593 176.600 -0.023 0.000 1.046 60 E CA 1.166 57.551 56.400 -0.025 0.000 0.871 60 E CB -1.092 28.625 29.700 0.028 0.000 0.806 60 E HN 1.781 nan 8.360 nan 0.000 0.533 61 G N 0.358 109.126 108.800 -0.054 0.000 2.225 61 G HA2 -0.394 3.567 3.960 0.000 0.000 0.267 61 G HA3 -0.394 3.567 3.960 0.000 0.000 0.267 61 G C 1.127 175.984 174.900 -0.072 0.000 1.024 61 G CA 0.986 46.050 45.100 -0.060 0.000 0.784 61 G HN 0.568 nan 8.290 nan 0.000 0.507 62 K N -1.034 119.327 120.400 -0.064 0.000 2.155 62 K HA 0.197 4.518 4.320 0.000 0.000 0.203 62 K C 1.367 177.799 176.600 -0.281 0.000 1.052 62 K CA 0.549 56.805 56.287 -0.052 0.000 0.948 62 K CB 0.073 32.684 32.500 0.185 0.000 0.728 62 K HN 0.477 nan 8.250 nan 0.000 0.448 63 L N 2.673 123.562 121.223 -0.557 0.000 2.357 63 L HA 0.251 4.591 4.340 0.000 0.000 0.273 63 L C -2.194 174.431 176.870 -0.409 0.000 1.080 63 L CA -2.494 51.812 54.840 -0.889 0.000 0.803 63 L CB 0.636 41.663 42.059 -1.720 0.000 1.174 63 L HN -0.067 nan 8.230 nan 0.000 0.443 64 P HA 0.067 nan 4.420 nan 0.000 0.271 64 P C -0.202 177.233 177.300 0.226 0.000 1.226 64 P CA -0.068 63.057 63.100 0.043 0.000 0.765 64 P CB 0.775 32.533 31.700 0.097 0.000 0.835 65 G N 2.795 111.676 108.800 0.136 0.000 2.504 65 G HA2 0.579 4.539 3.960 0.000 0.000 0.288 65 G HA3 0.579 4.539 3.960 0.000 0.000 0.288 65 G C -0.823 174.123 174.900 0.076 0.000 1.182 65 G CA -0.482 44.702 45.100 0.141 0.000 0.894 65 G HN 0.659 nan 8.290 nan 0.000 0.521 66 K N -0.382 120.041 120.400 0.037 0.000 2.600 66 K HA 0.299 4.620 4.320 0.000 0.000 0.262 66 K C -0.900 175.682 176.600 -0.030 0.000 0.935 66 K CA -0.589 55.695 56.287 -0.005 0.000 0.866 66 K CB 1.392 33.877 32.500 -0.024 0.000 1.354 66 K HN 0.536 nan 8.250 nan 0.000 0.419 67 S N 1.832 117.515 115.700 -0.028 0.000 2.515 67 S HA 0.382 4.852 4.470 0.000 0.000 0.285 67 S C 1.117 175.683 174.600 -0.056 0.000 1.265 67 S CA 1.905 60.084 58.200 -0.035 0.000 1.079 67 S CB -0.054 63.131 63.200 -0.025 0.000 0.877 67 S HN 1.114 nan 8.310 nan 0.000 0.493 68 G N 3.927 112.688 108.800 -0.065 0.000 2.176 68 G HA2 -0.247 3.714 3.960 0.000 0.000 0.253 68 G HA3 -0.247 3.714 3.960 0.000 0.000 0.253 68 G C 0.063 174.878 174.900 -0.140 0.000 0.979 68 G CA 0.330 45.378 45.100 -0.088 0.000 0.641 68 G HN 0.825 nan 8.290 nan 0.000 0.530 69 R N 0.747 121.153 120.500 -0.156 0.000 2.255 69 R HA 0.596 4.936 4.340 0.000 0.000 0.326 69 R C -0.903 175.230 176.300 -0.279 0.000 0.986 69 R CA -0.070 55.865 56.100 -0.275 0.000 0.847 69 R CB 0.829 30.952 30.300 -0.296 0.000 1.111 69 R HN 0.060 nan 8.270 nan 0.000 0.452 70 T N 4.420 118.758 114.554 -0.359 0.000 2.829 70 T HA 0.361 4.711 4.350 0.000 0.000 0.280 70 T C -1.242 173.224 174.700 -0.391 0.000 0.999 70 T CA -0.290 61.656 62.100 -0.257 0.000 0.983 70 T CB 0.628 69.390 68.868 -0.177 0.000 0.968 70 T HN 0.499 nan 8.240 nan 0.000 0.446 71 W N 2.102 123.320 121.300 -0.136 0.000 2.551 71 W HA 0.689 5.349 4.660 0.000 0.000 0.330 71 W C 0.560 176.960 176.519 -0.199 0.000 1.063 71 W CA -0.868 56.382 57.345 -0.158 0.000 1.222 71 W CB 1.172 30.622 29.460 -0.017 0.000 1.349 71 W HN 0.341 nan 8.180 nan 0.000 0.536 72 R N 1.225 121.603 120.500 -0.202 0.000 2.867 72 R HA 0.495 4.835 4.340 0.000 0.000 0.268 72 R C -0.762 175.370 176.300 -0.280 0.000 1.014 72 R CA -1.123 54.748 56.100 -0.381 0.000 0.946 72 R CB 2.485 32.308 30.300 -0.796 0.000 1.208 72 R HN 0.607 nan 8.270 nan 0.000 0.477 73 E N 0.400 120.607 120.200 0.013 0.000 2.359 73 E HA 0.826 5.177 4.350 0.000 0.000 0.266 73 E C -1.591 175.163 176.600 0.258 0.000 0.920 73 E CA -1.291 55.222 56.400 0.189 0.000 0.788 73 E CB 2.254 32.101 29.700 0.246 0.000 1.279 73 E HN 0.544 nan 8.360 nan 0.000 0.438 74 A N 1.666 124.620 122.820 0.223 0.000 2.547 74 A HA 0.468 4.789 4.320 0.000 0.000 0.297 74 A C -1.605 176.057 177.584 0.130 0.000 1.056 74 A CA -0.949 51.147 52.037 0.098 0.000 0.688 74 A CB 1.458 20.314 19.000 -0.238 0.000 1.282 74 A HN 0.616 nan 8.150 nan 0.000 0.400 75 D N 1.004 121.527 120.400 0.204 0.000 2.341 75 D HA 0.563 5.203 4.640 0.000 0.000 0.245 75 D C 0.343 176.707 176.300 0.107 0.000 1.106 75 D CA 0.867 54.938 54.000 0.118 0.000 0.905 75 D CB 1.531 42.361 40.800 0.048 0.000 1.202 75 D HN 0.821 nan 8.370 nan 0.000 0.426 76 A N 1.772 124.538 122.820 -0.090 0.000 2.356 76 A HA 0.539 4.859 4.320 0.000 0.000 0.323 76 A C 0.109 177.569 177.584 -0.208 0.000 1.119 76 A CA -0.713 51.140 52.037 -0.307 0.000 0.790 76 A CB 0.703 19.031 19.000 -1.120 0.000 1.273 76 A HN 0.610 nan 8.150 nan 0.000 0.452 77 N N -1.109 117.481 118.700 -0.183 0.000 2.714 77 N HA -0.208 4.532 4.740 0.000 0.000 0.250 77 N C -0.694 174.804 175.510 -0.020 0.000 1.117 77 N CA 1.453 54.442 53.050 -0.102 0.000 0.719 77 N CB -1.630 36.794 38.487 -0.105 0.000 1.081 77 N HN 0.763 nan 8.380 nan 0.000 0.557 78 Y N 0.846 121.078 120.300 -0.112 0.000 2.310 78 Y HA 0.481 5.032 4.550 0.000 0.000 0.326 78 Y C 1.739 177.579 175.900 -0.100 0.000 1.151 78 Y CA 0.778 58.825 58.100 -0.089 0.000 1.195 78 Y CB 1.018 39.420 38.460 -0.097 0.000 1.210 78 Y HN 0.158 nan 8.280 nan 0.000 0.483 79 T N -0.718 113.288 114.554 -0.913 0.000 3.176 79 T HA 0.352 4.702 4.350 0.000 0.000 0.259 79 T C 0.015 174.199 174.700 -0.860 0.000 0.978 79 T CA 0.497 62.216 62.100 -0.634 0.000 1.050 79 T CB -0.396 68.279 68.868 -0.321 0.000 1.136 79 T HN 0.724 nan 8.240 nan 0.000 0.465 80 S N -0.687 114.436 115.700 -0.962 0.000 2.611 80 S HA 0.691 5.161 4.470 0.000 0.000 0.268 80 S C 0.323 174.759 174.600 -0.273 0.000 1.156 80 S CA -0.097 57.782 58.200 -0.535 0.000 0.817 80 S CB 1.140 64.199 63.200 -0.235 0.000 1.122 80 S HN 1.795 nan 8.310 nan 0.000 0.466 81 G N 0.465 109.251 108.800 -0.024 0.000 2.542 81 G HA2 -0.035 3.926 3.960 0.000 0.000 0.235 81 G HA3 -0.035 3.926 3.960 0.000 0.000 0.235 81 G C -0.675 174.307 174.900 0.137 0.000 1.286 81 G CA -0.304 44.805 45.100 0.014 0.000 0.904 81 G HN 1.150 nan 8.290 nan 0.000 0.577 82 F N 2.082 122.188 119.950 0.260 0.000 2.518 82 F HA 0.448 4.975 4.527 0.000 0.000 0.359 82 F C 1.884 177.891 175.800 0.344 0.000 1.118 82 F CA 0.209 58.376 58.000 0.278 0.000 1.287 82 F CB 0.492 39.605 39.000 0.188 0.000 1.132 82 F HN 0.476 nan 8.300 nan 0.000 0.587 83 R N 2.017 122.792 120.500 0.458 0.000 2.756 83 R HA 0.006 4.346 4.340 0.000 0.000 0.264 83 R C 0.219 176.714 176.300 0.325 0.000 1.026 83 R CA -0.201 56.082 56.100 0.305 0.000 1.121 83 R CB 0.145 30.569 30.300 0.206 0.000 0.999 83 R HN 0.719 nan 8.270 nan 0.000 0.449 84 N N -0.695 118.152 118.700 0.246 0.000 2.514 84 N HA 0.030 4.770 4.740 0.000 0.000 0.299 84 N C 0.205 175.706 175.510 -0.016 0.000 1.292 84 N CA -0.491 52.648 53.050 0.148 0.000 0.963 84 N CB 0.249 38.802 38.487 0.109 0.000 1.124 84 N HN 0.450 nan 8.380 nan 0.000 0.580 85 S N -3.010 112.599 115.700 -0.151 0.000 2.557 85 S HA 0.182 4.652 4.470 0.000 0.000 0.223 85 S C -0.688 173.675 174.600 -0.394 0.000 0.969 85 S CA -0.561 57.286 58.200 -0.588 0.000 0.927 85 S CB -0.556 62.375 63.200 -0.448 0.000 0.806 85 S HN 0.437 nan 8.310 nan 0.000 0.489 86 D N 2.913 123.220 120.400 -0.155 0.000 2.295 86 D HA 0.455 5.095 4.640 0.000 0.000 0.248 86 D C -0.025 176.260 176.300 -0.024 0.000 1.154 86 D CA -0.008 53.995 54.000 0.004 0.000 0.857 86 D CB 0.739 41.561 40.800 0.036 0.000 1.117 86 D HN 0.138 nan 8.370 nan 0.000 0.468 87 R N 2.211 122.753 120.500 0.070 0.000 2.621 87 R HA 0.498 4.838 4.340 0.000 0.000 0.284 87 R C -0.488 175.990 176.300 0.297 0.000 0.998 87 R CA -0.768 55.378 56.100 0.078 0.000 0.895 87 R CB 1.576 31.805 30.300 -0.118 0.000 1.195 87 R HN 0.381 nan 8.270 nan 0.000 0.450 88 I N 3.177 123.915 120.570 0.281 0.000 2.353 88 I HA 0.247 4.418 4.170 0.000 0.000 0.293 88 I C -0.108 176.219 176.117 0.351 0.000 0.992 88 I CA -0.567 60.956 61.300 0.371 0.000 1.268 88 I CB 0.968 39.151 38.000 0.304 0.000 1.387 88 I HN 0.093 nan 8.210 nan 0.000 0.478 89 L N 8.011 129.447 121.223 0.355 0.000 2.313 89 L HA 0.448 4.789 4.340 0.000 0.000 0.283 89 L C -0.884 176.342 176.870 0.593 0.000 1.013 89 L CA -0.666 54.355 54.840 0.302 0.000 0.816 89 L CB 1.123 43.152 42.059 -0.049 0.000 1.236 89 L HN 0.523 nan 8.230 nan 0.000 0.419 90 Y N 0.871 121.444 120.300 0.456 0.000 2.442 90 Y HA 0.688 5.238 4.550 0.000 0.000 0.344 90 Y C -0.015 175.893 175.900 0.014 0.000 0.976 90 Y CA -1.264 57.035 58.100 0.331 0.000 1.040 90 Y CB 1.287 39.895 38.460 0.247 0.000 1.228 90 Y HN 0.556 nan 8.280 nan 0.000 0.451 91 S N 0.772 116.219 115.700 -0.421 0.000 2.713 91 S HA 0.330 4.800 4.470 0.000 0.000 0.283 91 S C 0.757 174.832 174.600 -0.875 0.000 1.161 91 S CA -0.147 57.435 58.200 -1.030 0.000 0.999 91 S CB 1.164 63.385 63.200 -1.632 0.000 1.039 91 S HN 0.929 nan 8.310 nan 0.000 0.548 92 S N 0.326 115.519 115.700 -0.846 0.000 2.442 92 S HA -0.113 4.357 4.470 0.000 0.000 0.236 92 S C 0.680 174.656 174.600 -1.040 0.000 1.007 92 S CA 1.026 58.729 58.200 -0.828 0.000 0.965 92 S CB -0.777 62.130 63.200 -0.489 0.000 0.773 92 S HN 0.898 nan 8.310 nan 0.000 0.504 93 D N -0.813 119.089 120.400 -0.830 0.000 2.388 93 D HA 0.083 4.723 4.640 0.000 0.000 0.221 93 D C -0.347 175.709 176.300 -0.407 0.000 1.133 93 D CA -0.705 52.948 54.000 -0.579 0.000 0.831 93 D CB -1.248 39.385 40.800 -0.279 0.000 0.962 93 D HN 0.611 nan 8.370 nan 0.000 0.502 94 W N 0.366 121.643 121.300 -0.038 0.000 4.706 94 W HA -0.223 4.437 4.660 0.000 0.000 0.366 94 W C -0.575 175.979 176.519 0.058 0.000 1.382 94 W CA -0.471 56.899 57.345 0.042 0.000 0.832 94 W CB -2.416 27.081 29.460 0.061 0.000 2.504 94 W HN 0.050 nan 8.180 nan 0.000 1.403 95 L N 2.172 123.468 121.223 0.122 0.000 2.305 95 L HA 0.475 4.815 4.340 0.000 0.000 0.281 95 L C 0.845 177.932 176.870 0.361 0.000 1.085 95 L CA -0.729 54.242 54.840 0.218 0.000 0.813 95 L CB 0.406 42.640 42.059 0.292 0.000 1.157 95 L HN -0.073 nan 8.230 nan 0.000 0.436 96 I N 3.347 124.090 120.570 0.287 0.000 2.466 96 I HA 0.367 4.538 4.170 0.000 0.000 0.289 96 I C -0.792 175.393 176.117 0.114 0.000 1.026 96 I CA -0.504 60.986 61.300 0.316 0.000 1.078 96 I CB 1.538 39.682 38.000 0.240 0.000 1.249 96 I HN 0.439 nan 8.210 nan 0.000 0.429 97 Y N 4.418 124.863 120.300 0.241 0.000 2.562 97 Y HA 0.540 5.090 4.550 0.000 0.000 0.343 97 Y C 0.065 176.055 175.900 0.150 0.000 1.025 97 Y CA -0.792 57.394 58.100 0.143 0.000 1.082 97 Y CB 2.351 40.827 38.460 0.026 0.000 1.264 97 Y HN 0.513 nan 8.280 nan 0.000 0.478 98 K N -0.436 120.104 120.400 0.234 0.000 2.375 98 K HA 0.796 5.116 4.320 0.000 0.000 0.249 98 K C -1.339 175.293 176.600 0.054 0.000 0.942 98 K CA -0.753 55.575 56.287 0.069 0.000 0.806 98 K CB 2.334 34.600 32.500 -0.388 0.000 1.227 98 K HN 0.530 nan 8.250 nan 0.000 0.430 99 T N 0.284 114.833 114.554 -0.007 0.000 2.916 99 T HA 0.365 4.715 4.350 0.000 0.000 0.298 99 T C -0.215 174.400 174.700 -0.141 0.000 1.031 99 T CA -0.362 61.620 62.100 -0.198 0.000 0.993 99 T CB 1.394 69.990 68.868 -0.452 0.000 1.045 99 T HN 0.802 nan 8.240 nan 0.000 0.454 100 T N -0.075 114.380 114.554 -0.164 0.000 3.091 100 T HA 0.262 4.612 4.350 0.000 0.000 0.277 100 T C 0.079 174.692 174.700 -0.144 0.000 0.996 100 T CA -0.095 61.949 62.100 -0.094 0.000 0.897 100 T CB -0.088 68.753 68.868 -0.046 0.000 1.109 100 T HN 0.634 nan 8.240 nan 0.000 0.534 101 D N -0.120 120.160 120.400 -0.201 0.000 2.895 101 D HA 0.146 4.786 4.640 0.000 0.000 0.350 101 D C -0.185 176.075 176.300 -0.065 0.000 1.389 101 D CA -0.781 53.148 54.000 -0.117 0.000 0.812 101 D CB -1.288 39.461 40.800 -0.085 0.000 1.164 101 D HN 0.425 nan 8.370 nan 0.000 0.455 102 H N -0.257 118.684 119.070 -0.213 0.000 2.756 102 H HA -0.247 4.309 4.556 0.000 0.000 0.315 102 H C -0.476 174.827 175.328 -0.043 0.000 1.210 102 H CA 0.861 56.786 56.048 -0.204 0.000 1.150 102 H CB -2.120 27.659 29.762 0.027 0.000 1.463 102 H HN 0.298 nan 8.280 nan 0.000 0.427 103 Y N -3.712 116.525 120.300 -0.105 0.000 4.490 103 Y HA -0.404 4.146 4.550 0.000 0.000 0.233 103 Y C 1.729 177.441 175.900 -0.313 0.000 1.101 103 Y CA 1.177 59.129 58.100 -0.246 0.000 2.010 103 Y CB -2.069 36.492 38.460 0.169 0.000 1.622 103 Y HN 0.592 nan 8.280 nan 0.000 0.675 104 Q N 0.129 119.828 119.800 -0.167 0.000 2.033 104 Q HA -0.005 4.335 4.340 0.000 0.000 0.196 104 Q C 1.223 177.068 176.000 -0.259 0.000 0.970 104 Q CA 1.625 57.362 55.803 -0.111 0.000 0.828 104 Q CB 0.271 28.979 28.738 -0.051 0.000 0.895 104 Q HN 0.588 nan 8.270 nan 0.000 0.440 105 T N -2.079 112.216 114.554 -0.433 0.000 2.906 105 T HA 0.629 4.979 4.350 0.000 0.000 0.295 105 T C -0.940 173.345 174.700 -0.693 0.000 1.061 105 T CA -0.816 61.039 62.100 -0.408 0.000 1.000 105 T CB 1.286 70.059 68.868 -0.158 0.000 1.103 105 T HN -0.041 nan 8.240 nan 0.000 0.486 106 F N 1.012 120.954 119.950 -0.014 0.000 2.551 106 F HA 0.716 5.243 4.527 0.000 0.000 0.316 106 F C 0.495 176.361 175.800 0.110 0.000 1.089 106 F CA -0.615 57.396 58.000 0.018 0.000 0.915 106 F CB 2.771 41.742 39.000 -0.049 0.000 1.186 106 F HN 0.944 nan 8.300 nan 0.000 0.456 107 T N -1.068 113.679 114.554 0.322 0.000 2.912 107 T HA 0.424 4.775 4.350 0.000 0.000 0.299 107 T C -0.865 173.867 174.700 0.054 0.000 1.052 107 T CA -1.198 61.021 62.100 0.198 0.000 0.996 107 T CB 1.932 70.822 68.868 0.036 0.000 1.070 107 T HN 0.630 nan 8.240 nan 0.000 0.465 108 K N 1.757 122.037 120.400 -0.200 0.000 2.448 108 K HA 0.287 4.607 4.320 0.000 0.000 0.278 108 K C 0.733 177.151 176.600 -0.303 0.000 1.009 108 K CA -0.146 55.757 56.287 -0.641 0.000 0.995 108 K CB 0.151 32.369 32.500 -0.469 0.000 0.917 108 K HN 0.758 nan 8.250 nan 0.000 0.481 109 I N -0.224 120.189 120.570 -0.262 0.000 4.592 109 I HA 0.297 4.467 4.170 0.000 0.000 0.329 109 I C 0.177 176.253 176.117 -0.068 0.000 1.309 109 I CA -0.653 60.576 61.300 -0.117 0.000 1.243 109 I CB 0.435 38.391 38.000 -0.073 0.000 1.241 109 I HN 0.282 nan 8.210 nan 0.000 0.434 110 R N 0.000 120.453 120.500 -0.079 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 110 R CB 0.000 30.327 30.300 0.046 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535