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 1m90_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.218 114.480 115.700 -0.004 0.000 2.528 2 S HA 0.346 4.816 4.470 -0.000 0.000 0.219 2 S C 0.663 175.261 174.600 -0.004 0.000 0.985 2 S CA 0.746 58.943 58.200 -0.004 0.000 0.914 2 S CB -0.199 62.998 63.200 -0.005 0.000 0.776 2 S HN 0.709 nan 8.310 nan 0.000 0.526 3 S N 0.420 116.118 115.700 -0.004 0.000 2.638 3 S HA 0.625 5.095 4.470 -0.000 0.000 0.274 3 S C -0.775 173.824 174.600 -0.001 0.000 1.157 3 S CA -0.882 57.316 58.200 -0.003 0.000 0.826 3 S CB 1.305 64.502 63.200 -0.006 0.000 1.139 3 S HN 0.114 nan 8.310 nan 0.000 0.474 4 N N -0.304 118.397 118.700 0.002 0.000 2.451 4 N HA 0.339 5.079 4.740 -0.000 0.000 0.271 4 N C 0.200 175.720 175.510 0.016 0.000 1.410 4 N CA 0.014 53.069 53.050 0.008 0.000 0.884 4 N CB 0.521 39.013 38.487 0.009 0.000 1.332 4 N HN 0.916 nan 8.380 nan 0.000 0.498 5 G N 0.294 109.097 108.800 0.005 0.000 2.599 5 G HA2 0.216 4.176 3.960 -0.000 0.000 0.264 5 G HA3 0.216 4.176 3.960 -0.000 0.000 0.264 5 G C -1.335 173.562 174.900 -0.005 0.000 1.200 5 G CA -0.932 44.169 45.100 0.002 0.000 0.896 5 G HN 0.086 nan 8.290 nan 0.000 0.536 6 P HA -0.055 nan 4.420 nan 0.000 0.216 6 P C 1.509 178.672 177.300 -0.228 0.000 1.150 6 P CA 0.868 63.868 63.100 -0.167 0.000 0.837 6 P CB 0.119 31.682 31.700 -0.228 0.000 0.786 7 L N -1.005 120.132 121.223 -0.144 0.000 2.627 7 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 7 L C 1.129 177.951 176.870 -0.081 0.000 1.150 7 L CA -0.122 54.642 54.840 -0.126 0.000 0.917 7 L CB -0.763 41.235 42.059 -0.101 0.000 1.104 7 L HN 0.040 nan 8.230 nan 0.000 0.445 8 E N 2.041 122.204 120.200 -0.061 0.000 2.417 8 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 8 E C 0.949 177.528 176.600 -0.035 0.000 1.000 8 E CA 0.843 57.221 56.400 -0.036 0.000 0.919 8 E CB 0.791 30.481 29.700 -0.018 0.000 0.955 8 E HN 0.393 nan 8.360 nan 0.000 0.455 9 G N 3.948 112.730 108.800 -0.030 0.000 2.198 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 9 G C 0.602 175.482 174.900 -0.033 0.000 1.025 9 G CA 0.881 45.965 45.100 -0.026 0.000 0.769 9 G HN 0.689 nan 8.290 nan 0.000 0.507 10 T N -2.941 111.585 114.554 -0.045 0.000 3.176 10 T HA 0.351 4.701 4.350 -0.000 0.000 0.263 10 T C 1.698 176.372 174.700 -0.044 0.000 1.021 10 T CA 0.619 62.687 62.100 -0.054 0.000 0.905 10 T CB 0.421 69.238 68.868 -0.086 0.000 1.057 10 T HN 0.372 nan 8.240 nan 0.000 0.558 11 R N 1.278 121.758 120.500 -0.033 0.000 2.091 11 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 11 R C 2.267 178.554 176.300 -0.022 0.000 1.136 11 R CA 2.001 58.085 56.100 -0.027 0.000 0.959 11 R CB -0.981 29.306 30.300 -0.021 0.000 0.856 11 R HN 0.534 nan 8.270 nan 0.000 0.437 12 G N 1.518 110.307 108.800 -0.018 0.000 2.425 12 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.213 12 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.213 12 G C 1.327 176.219 174.900 -0.013 0.000 1.201 12 G CA 0.767 45.860 45.100 -0.013 0.000 0.799 12 G HN 0.485 nan 8.290 nan 0.000 0.534 13 K N 0.183 120.574 120.400 -0.015 0.000 2.360 13 K HA 0.112 4.432 4.320 -0.000 0.000 0.201 13 K C 1.388 177.974 176.600 -0.024 0.000 1.046 13 K CA 0.903 57.183 56.287 -0.012 0.000 0.945 13 K CB -0.212 32.283 32.500 -0.008 0.000 0.750 13 K HN 0.342 nan 8.250 nan 0.000 0.464 14 L N 0.845 122.045 121.223 -0.037 0.000 3.017 14 L HA 0.294 4.634 4.340 -0.000 0.000 0.255 14 L C -0.178 176.673 176.870 -0.031 0.000 1.247 14 L CA -0.443 54.368 54.840 -0.048 0.000 1.038 14 L CB 0.367 42.379 42.059 -0.077 0.000 1.380 14 L HN 0.131 nan 8.230 nan 0.000 0.548 15 K N 0.814 121.203 120.400 -0.019 0.000 2.378 15 K HA 0.368 4.688 4.320 -0.000 0.000 0.252 15 K C -0.773 175.824 176.600 -0.004 0.000 0.931 15 K CA -0.571 55.709 56.287 -0.012 0.000 0.794 15 K CB 2.128 34.620 32.500 -0.013 0.000 1.181 15 K HN 0.023 nan 8.250 nan 0.000 0.425 16 N N 2.017 120.717 118.700 -0.001 0.000 2.509 16 N HA 0.135 4.875 4.740 -0.000 0.000 0.287 16 N C -1.040 174.471 175.510 0.002 0.000 1.121 16 N CA -0.624 52.428 53.050 0.004 0.000 0.977 16 N CB 0.962 39.452 38.487 0.006 0.000 1.167 16 N HN 0.262 nan 8.380 nan 0.000 0.476 17 K N 2.112 122.515 120.400 0.004 0.000 2.382 17 K HA 0.092 4.412 4.320 -0.000 0.000 0.275 17 K C -1.675 174.927 176.600 0.003 0.000 1.009 17 K CA -1.419 54.870 56.287 0.003 0.000 0.970 17 K CB 0.568 33.070 32.500 0.004 0.000 0.934 17 K HN 0.297 nan 8.250 nan 0.000 0.479 18 P HA -0.240 nan 4.420 nan 0.000 0.219 18 P C 0.404 177.705 177.300 0.002 0.000 1.153 18 P CA 1.564 64.665 63.100 0.001 0.000 0.865 18 P CB 0.225 31.925 31.700 0.001 0.000 0.788 19 R N -1.083 119.419 120.500 0.003 0.000 2.200 19 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 19 R C 1.005 177.308 176.300 0.005 0.000 1.033 19 R CA 0.873 56.975 56.100 0.004 0.000 1.000 19 R CB -0.237 30.065 30.300 0.004 0.000 0.906 19 R HN 0.283 nan 8.270 nan 0.000 0.462 20 D N 0.453 120.857 120.400 0.006 0.000 2.328 20 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 20 D C 0.469 176.773 176.300 0.007 0.000 1.072 20 D CA 0.055 54.060 54.000 0.008 0.000 0.850 20 D CB 0.219 41.025 40.800 0.010 0.000 0.922 20 D HN 0.045 nan 8.370 nan 0.000 0.516 21 R N 1.266 121.769 120.500 0.005 0.000 2.734 21 R HA 0.266 4.606 4.340 -0.000 0.000 0.266 21 R C 0.547 176.850 176.300 0.004 0.000 1.044 21 R CA 0.960 57.063 56.100 0.004 0.000 1.128 21 R CB 0.278 30.579 30.300 0.003 0.000 1.010 21 R HN 0.202 nan 8.270 nan 0.000 0.461 22 G N 1.398 110.201 108.800 0.004 0.000 2.730 22 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 22 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 22 G C -0.653 174.250 174.900 0.005 0.000 1.343 22 G CA -0.362 44.740 45.100 0.004 0.000 0.826 22 G HN 0.696 nan 8.290 nan 0.000 0.582 23 T N 1.731 116.288 114.554 0.004 0.000 2.830 23 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 23 T C 1.159 175.860 174.700 0.003 0.000 1.024 23 T CA 1.099 63.202 62.100 0.004 0.000 1.144 23 T CB 0.171 69.041 68.868 0.003 0.000 1.035 23 T HN 1.017 nan 8.240 nan 0.000 0.507 24 S N 4.230 119.930 115.700 0.001 0.000 2.632 24 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 24 S C -2.026 172.574 174.600 -0.001 0.000 1.260 24 S CA -1.207 56.993 58.200 -0.000 0.000 1.010 24 S CB 0.576 63.772 63.200 -0.006 0.000 0.965 24 S HN 0.503 nan 8.310 nan 0.000 0.534 25 P HA 0.223 nan 4.420 nan 0.000 0.268 25 P C -2.046 175.254 177.300 0.001 0.000 1.204 25 P CA -1.025 62.076 63.100 0.002 0.000 0.768 25 P CB 0.034 31.736 31.700 0.004 0.000 0.842 26 P HA -0.108 nan 4.420 nan 0.000 0.229 26 P C 1.476 178.779 177.300 0.005 0.000 1.160 26 P CA 0.603 63.705 63.100 0.003 0.000 0.777 26 P CB 0.177 31.879 31.700 0.003 0.000 0.814 27 Q N 1.562 121.364 119.800 0.003 0.000 2.096 27 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 27 Q C 2.150 178.153 176.000 0.005 0.000 0.993 27 Q CA 1.967 57.771 55.803 0.001 0.000 0.862 27 Q CB -0.516 28.221 28.738 -0.001 0.000 0.915 27 Q HN 0.257 nan 8.270 nan 0.000 0.416 28 R N -0.963 119.546 120.500 0.015 0.000 2.313 28 R HA 0.211 4.551 4.340 -0.000 0.000 0.199 28 R C 1.437 177.768 176.300 0.053 0.000 0.958 28 R CA 0.792 56.913 56.100 0.036 0.000 1.047 28 R CB -0.045 30.282 30.300 0.045 0.000 0.955 28 R HN 0.199 nan 8.270 nan 0.000 0.481 29 A N 0.890 123.729 122.820 0.032 0.000 2.178 29 A HA 0.168 4.488 4.320 -0.000 0.000 0.211 29 A C 1.610 179.238 177.584 0.072 0.000 1.157 29 A CA 0.208 52.268 52.037 0.038 0.000 0.780 29 A CB 0.457 19.461 19.000 0.008 0.000 0.828 29 A HN 0.170 nan 8.150 nan 0.000 0.476 30 V N -0.338 119.610 119.914 0.055 0.000 3.605 30 V HA 0.075 4.195 4.120 -0.000 0.000 0.284 30 V C 0.615 176.731 176.094 0.038 0.000 1.386 30 V CA 0.094 62.425 62.300 0.053 0.000 1.053 30 V CB -0.256 31.581 31.823 0.023 0.000 0.857 30 V HN 0.500 nan 8.190 nan 0.000 0.436 31 E N 2.185 122.387 120.200 0.005 0.000 2.508 31 E HA -0.064 4.286 4.350 -0.000 0.000 0.266 31 E C -0.006 176.479 176.600 -0.192 0.000 1.010 31 E CA 0.737 57.042 56.400 -0.158 0.000 0.955 31 E CB 0.306 29.869 29.700 -0.227 0.000 0.946 31 E HN 0.366 nan 8.360 nan 0.000 0.454 32 E N 2.836 122.829 120.200 -0.346 0.000 2.183 32 E HA 0.349 4.699 4.350 -0.000 0.000 0.271 32 E C -0.800 175.505 176.600 -0.492 0.000 0.919 32 E CA -0.557 55.756 56.400 -0.144 0.000 0.781 32 E CB 0.957 30.644 29.700 -0.023 0.000 1.140 32 E HN 0.343 nan 8.360 nan 0.000 0.402 33 F N 0.585 120.561 119.950 0.043 0.000 2.579 33 F HA 0.344 4.871 4.527 -0.000 0.000 0.324 33 F C 0.469 176.300 175.800 0.052 0.000 1.058 33 F CA -0.878 57.056 58.000 -0.109 0.000 0.944 33 F CB 1.566 40.290 39.000 -0.461 0.000 1.245 33 F HN 0.108 nan 8.300 nan 0.000 0.477 34 D N 0.443 120.958 120.400 0.191 0.000 2.252 34 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 34 D C -1.073 175.295 176.300 0.114 0.000 1.009 34 D CA -0.494 53.589 54.000 0.138 0.000 0.870 34 D CB 1.478 42.323 40.800 0.074 0.000 1.251 34 D HN 0.371 nan 8.370 nan 0.000 0.460 35 D N 0.169 120.629 120.400 0.101 0.000 2.583 35 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 35 D C 1.557 177.878 176.300 0.036 0.000 1.128 35 D CA 1.091 55.131 54.000 0.066 0.000 0.859 35 D CB 0.591 41.422 40.800 0.053 0.000 1.169 35 D HN 0.697 nan 8.370 nan 0.000 0.481 36 G N 2.099 110.907 108.800 0.013 0.000 2.258 36 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.233 36 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.233 36 G C 0.275 175.167 174.900 -0.014 0.000 1.006 36 G CA -0.207 44.891 45.100 -0.003 0.000 0.620 36 G HN 0.541 nan 8.290 nan 0.000 0.511 37 E N 1.381 121.581 120.200 -0.001 0.000 2.392 37 E HA 0.307 4.657 4.350 -0.000 0.000 0.264 37 E C 0.024 176.579 176.600 -0.075 0.000 1.024 37 E CA 0.036 56.430 56.400 -0.009 0.000 0.903 37 E CB 0.506 30.244 29.700 0.063 0.000 0.963 37 E HN 0.077 nan 8.360 nan 0.000 0.432 38 K N 2.153 122.496 120.400 -0.096 0.000 2.227 38 K HA 0.269 4.589 4.320 -0.000 0.000 0.280 38 K C -0.388 176.060 176.600 -0.254 0.000 1.041 38 K CA -0.399 55.789 56.287 -0.165 0.000 0.905 38 K CB 1.202 33.611 32.500 -0.151 0.000 1.068 38 K HN 0.355 nan 8.250 nan 0.000 0.470 39 V N -0.102 119.619 119.914 -0.322 0.000 2.789 39 V HA 0.442 4.562 4.120 -0.000 0.000 0.311 39 V C -0.520 175.381 176.094 -0.321 0.000 1.073 39 V CA -1.096 60.966 62.300 -0.397 0.000 0.921 39 V CB 1.427 32.906 31.823 -0.574 0.000 1.009 39 V HN 0.742 nan 8.190 nan 0.000 0.426 40 H N 3.399 122.400 119.070 -0.116 0.000 2.548 40 H HA 0.637 5.193 4.556 -0.000 0.000 0.331 40 H C -0.766 174.521 175.328 -0.068 0.000 1.093 40 H CA -0.406 55.600 56.048 -0.070 0.000 1.367 40 H CB 1.586 31.338 29.762 -0.016 0.000 1.455 40 H HN 0.529 nan 8.280 nan 0.000 0.519 41 L N 3.608 124.862 121.223 0.052 0.000 2.289 41 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 41 L C -0.279 176.741 176.870 0.251 0.000 1.049 41 L CA -0.202 54.644 54.840 0.010 0.000 0.804 41 L CB 0.916 42.730 42.059 -0.408 0.000 1.195 41 L HN 0.552 nan 8.230 nan 0.000 0.428 42 K N 3.879 124.549 120.400 0.450 0.000 2.635 42 K HA 0.434 4.754 4.320 -0.000 0.000 0.266 42 K C -1.310 175.498 176.600 0.347 0.000 1.033 42 K CA -0.258 56.258 56.287 0.382 0.000 0.919 42 K CB 0.674 33.297 32.500 0.206 0.000 1.289 42 K HN 0.429 nan 8.250 nan 0.000 0.463 43 I N 2.878 123.535 120.570 0.144 0.000 2.618 43 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 43 I C 0.295 176.514 176.117 0.170 0.000 1.146 43 I CA 0.114 61.391 61.300 -0.038 0.000 1.425 43 I CB 0.526 38.269 38.000 -0.429 0.000 1.383 43 I HN 0.610 nan 8.210 nan 0.000 0.562 44 D N 9.247 129.894 120.400 0.412 0.000 2.339 44 D HA 0.179 4.819 4.640 -0.000 0.000 0.241 44 D C -1.696 174.681 176.300 0.129 0.000 1.183 44 D CA -2.251 51.857 54.000 0.180 0.000 0.859 44 D CB 1.624 42.464 40.800 0.066 0.000 1.067 44 D HN 0.179 nan 8.370 nan 0.000 0.484 45 P HA -0.131 nan 4.420 nan 0.000 0.217 45 P C 1.041 178.358 177.300 0.028 0.000 1.148 45 P CA 1.044 64.157 63.100 0.022 0.000 0.834 45 P CB 0.363 32.069 31.700 0.009 0.000 0.783 46 S N -1.528 114.192 115.700 0.034 0.000 2.461 46 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 46 S C 0.860 175.480 174.600 0.034 0.000 1.005 46 S CA 0.450 58.665 58.200 0.025 0.000 0.942 46 S CB -0.253 62.957 63.200 0.015 0.000 0.776 46 S HN -0.060 nan 8.310 nan 0.000 0.514 47 V N 3.634 123.587 119.914 0.065 0.000 2.334 47 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 47 V C -1.766 174.416 176.094 0.148 0.000 1.040 47 V CA -1.584 60.764 62.300 0.081 0.000 0.866 47 V CB 0.952 32.770 31.823 -0.008 0.000 1.019 47 V HN 0.121 nan 8.190 nan 0.000 0.468 48 P HA -0.071 nan 4.420 nan 0.000 0.214 48 P C 0.433 177.772 177.300 0.065 0.000 1.162 48 P CA 1.109 64.238 63.100 0.049 0.000 0.879 48 P CB 0.190 31.907 31.700 0.028 0.000 0.786 49 N N -1.077 117.685 118.700 0.102 0.000 2.408 49 N HA 0.249 4.989 4.740 -0.000 0.000 0.260 49 N C 1.230 176.870 175.510 0.218 0.000 1.242 49 N CA 0.697 53.815 53.050 0.112 0.000 0.959 49 N CB -0.269 38.268 38.487 0.083 0.000 1.201 49 N HN 0.142 nan 8.380 nan 0.000 0.511 50 G N 0.052 108.944 108.800 0.154 0.000 2.203 50 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 50 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 50 G C 0.269 175.272 174.900 0.171 0.000 1.012 50 G CA 0.354 45.580 45.100 0.211 0.000 0.749 50 G HN 0.554 nan 8.290 nan 0.000 0.512 51 R N -1.000 119.447 120.500 -0.087 0.000 2.652 51 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 51 R C 0.572 176.791 176.300 -0.134 0.000 1.162 51 R CA 0.336 56.171 56.100 -0.442 0.000 1.199 51 R CB 0.279 30.264 30.300 -0.525 0.000 1.166 51 R HN 0.495 nan 8.270 nan 0.000 0.597 52 F N -2.999 116.909 119.950 -0.070 0.000 2.664 52 F HA 0.328 4.855 4.527 -0.000 0.000 0.329 52 F C -0.037 175.821 175.800 0.098 0.000 1.090 52 F CA -1.448 56.604 58.000 0.087 0.000 0.978 52 F CB 0.386 39.485 39.000 0.165 0.000 1.378 52 F HN 0.283 nan 8.300 nan 0.000 0.495 53 H N 2.562 121.875 119.070 0.405 0.000 3.046 53 H HA 0.154 4.710 4.556 -0.000 0.000 0.303 53 H C -1.926 173.426 175.328 0.041 0.000 1.002 53 H CA -1.312 54.795 56.048 0.098 0.000 1.460 53 H CB 1.398 31.135 29.762 -0.042 0.000 1.493 53 H HN 0.320 nan 8.280 nan 0.000 0.559 54 P HA -0.188 nan 4.420 nan 0.000 0.219 54 P C 1.366 178.681 177.300 0.024 0.000 1.145 54 P CA 1.399 64.425 63.100 -0.123 0.000 0.813 54 P CB 0.054 31.602 31.700 -0.254 0.000 0.771 55 R N -1.967 118.557 120.500 0.040 0.000 2.193 55 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 55 R C 1.279 177.499 176.300 -0.133 0.000 1.110 55 R CA 0.976 56.996 56.100 -0.134 0.000 0.988 55 R CB -0.462 29.608 30.300 -0.385 0.000 0.871 55 R HN 0.253 nan 8.270 nan 0.000 0.458 56 F N 0.344 120.451 119.950 0.262 0.000 2.797 56 F HA 0.113 4.640 4.527 0.000 0.000 0.302 56 F C 0.427 176.304 175.800 0.128 0.000 1.130 56 F CA -0.866 57.204 58.000 0.117 0.000 1.387 56 F CB -0.412 38.570 39.000 -0.030 0.000 1.107 56 F HN -0.224 nan 8.300 nan 0.000 0.577 57 D N 0.193 120.861 120.400 0.445 0.000 2.531 57 D HA 0.336 4.976 4.640 -0.000 0.000 0.239 57 D C 1.333 177.749 176.300 0.195 0.000 1.144 57 D CA 1.691 55.917 54.000 0.376 0.000 0.869 57 D CB 0.495 41.439 40.800 0.240 0.000 1.160 57 D HN 0.425 nan 8.370 nan 0.000 0.484 58 G N 2.354 111.243 108.800 0.149 0.000 2.195 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.224 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.224 58 G C 0.388 175.327 174.900 0.065 0.000 0.990 58 G CA -0.313 44.836 45.100 0.082 0.000 0.639 58 G HN 0.498 nan 8.290 nan 0.000 0.514 59 Q N 0.515 120.348 119.800 0.054 0.000 2.368 59 Q HA 0.561 4.901 4.340 -0.000 0.000 0.237 59 Q C -0.384 175.623 176.000 0.013 0.000 0.987 59 Q CA 0.534 56.346 55.803 0.014 0.000 0.896 59 Q CB 1.174 29.885 28.738 -0.045 0.000 1.241 59 Q HN 0.222 nan 8.270 nan 0.000 0.485 60 T N 1.185 115.743 114.554 0.007 0.000 2.934 60 T HA 0.529 4.879 4.350 -0.000 0.000 0.328 60 T C -0.112 174.535 174.700 -0.088 0.000 1.068 60 T CA -0.585 61.515 62.100 0.001 0.000 1.018 60 T CB 1.101 70.024 68.868 0.091 0.000 1.009 60 T HN 0.655 nan 8.240 nan 0.000 0.471 61 G N 1.328 110.039 108.800 -0.149 0.000 2.753 61 G HA2 0.650 4.610 3.960 -0.000 0.000 0.285 61 G HA3 0.650 4.610 3.960 -0.000 0.000 0.285 61 G C -0.802 174.004 174.900 -0.157 0.000 1.344 61 G CA -0.636 44.370 45.100 -0.156 0.000 1.050 61 G HN 0.490 nan 8.290 nan 0.000 0.532 62 T N 0.685 115.159 114.554 -0.132 0.000 2.809 62 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 62 T C 0.167 174.808 174.700 -0.098 0.000 1.015 62 T CA -0.217 61.817 62.100 -0.109 0.000 0.954 62 T CB 1.340 70.163 68.868 -0.075 0.000 0.950 62 T HN 0.331 nan 8.240 nan 0.000 0.450 63 V N 4.412 124.260 119.914 -0.109 0.000 2.617 63 V HA 0.057 4.177 4.120 -0.000 0.000 0.304 63 V C 0.615 176.712 176.094 0.004 0.000 1.040 63 V CA 0.600 62.865 62.300 -0.057 0.000 1.149 63 V CB 0.223 32.011 31.823 -0.058 0.000 0.914 63 V HN 0.805 nan 8.190 nan 0.000 0.487 64 E N 4.073 124.291 120.200 0.030 0.000 3.626 64 E HA 0.454 4.804 4.350 -0.000 0.000 0.245 64 E C 0.305 176.933 176.600 0.047 0.000 1.236 64 E CA 0.475 56.892 56.400 0.028 0.000 1.072 64 E CB 1.159 30.858 29.700 -0.001 0.000 1.309 64 E HN 1.038 nan 8.360 nan 0.000 0.400 65 G N 2.131 110.980 108.800 0.082 0.000 2.710 65 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.668 65 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.668 65 G C -0.571 174.373 174.900 0.074 0.000 1.320 65 G CA -0.328 44.812 45.100 0.067 0.000 0.860 65 G HN 0.337 nan 8.290 nan 0.000 0.538 66 K N -1.450 118.951 120.400 0.003 0.000 2.495 66 K HA 0.819 5.139 4.320 -0.000 0.000 0.268 66 K C -0.753 175.811 176.600 -0.060 0.000 1.008 66 K CA -1.075 55.172 56.287 -0.067 0.000 0.882 66 K CB 2.045 34.385 32.500 -0.266 0.000 1.443 66 K HN 0.742 nan 8.250 nan 0.000 0.447 67 Q N 0.395 120.154 119.800 -0.069 0.000 2.294 67 Q HA 0.410 4.750 4.340 -0.000 0.000 0.264 67 Q C -0.082 175.887 176.000 -0.051 0.000 0.992 67 Q CA 0.306 56.085 55.803 -0.040 0.000 0.747 67 Q CB 1.511 30.241 28.738 -0.012 0.000 1.262 67 Q HN 0.978 nan 8.270 nan 0.000 0.452 68 G N 3.401 112.171 108.800 -0.050 0.000 2.550 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.277 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.277 68 G C 0.120 174.969 174.900 -0.085 0.000 1.190 68 G CA 0.316 45.388 45.100 -0.046 0.000 0.971 68 G HN 0.718 nan 8.290 nan 0.000 0.559 69 D N 1.482 121.839 120.400 -0.072 0.000 2.333 69 D HA 0.395 5.035 4.640 -0.000 0.000 0.208 69 D C 1.620 177.821 176.300 -0.165 0.000 0.984 69 D CA 1.014 54.949 54.000 -0.109 0.000 0.873 69 D CB -0.122 40.654 40.800 -0.040 0.000 0.935 69 D HN 0.836 nan 8.370 nan 0.000 0.521 70 A N 0.219 122.988 122.820 -0.086 0.000 2.366 70 A HA 0.331 4.651 4.320 -0.000 0.000 0.249 70 A C -0.547 176.958 177.584 -0.131 0.000 1.084 70 A CA -0.111 51.915 52.037 -0.019 0.000 0.794 70 A CB 0.194 19.228 19.000 0.058 0.000 1.034 70 A HN -0.011 nan 8.150 nan 0.000 0.491 71 Y N 0.078 120.413 120.300 0.060 0.000 2.453 71 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 71 Y C 0.607 176.509 175.900 0.004 0.000 1.186 71 Y CA -0.144 57.975 58.100 0.032 0.000 1.200 71 Y CB 1.575 40.041 38.460 0.010 0.000 1.247 71 Y HN 0.498 nan 8.280 nan 0.000 0.482 72 K N 2.075 122.568 120.400 0.154 0.000 2.367 72 K HA 0.513 4.833 4.320 -0.000 0.000 0.263 72 K C -1.549 175.067 176.600 0.027 0.000 1.000 72 K CA -0.525 55.798 56.287 0.060 0.000 0.891 72 K CB 1.447 33.966 32.500 0.031 0.000 1.117 72 K HN 0.311 nan 8.250 nan 0.000 0.443 73 V N 3.097 122.990 119.914 -0.036 0.000 2.417 73 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 73 V C -0.331 175.681 176.094 -0.136 0.000 1.024 73 V CA -0.964 61.274 62.300 -0.103 0.000 0.861 73 V CB 1.643 33.364 31.823 -0.170 0.000 0.985 73 V HN 0.639 nan 8.190 nan 0.000 0.436 74 D N 5.150 125.477 120.400 -0.121 0.000 2.249 74 D HA 0.607 5.247 4.640 -0.000 0.000 0.246 74 D C -0.026 176.182 176.300 -0.153 0.000 1.114 74 D CA 0.131 54.054 54.000 -0.127 0.000 0.854 74 D CB 2.053 42.800 40.800 -0.087 0.000 1.132 74 D HN 0.599 nan 8.370 nan 0.000 0.461 75 I N -2.285 118.172 120.570 -0.187 0.000 3.322 75 I HA 0.684 4.854 4.170 -0.000 0.000 0.313 75 I C -1.097 174.931 176.117 -0.149 0.000 1.129 75 I CA -1.145 60.045 61.300 -0.185 0.000 0.963 75 I CB 2.142 39.979 38.000 -0.271 0.000 1.273 75 I HN -0.050 nan 8.210 nan 0.000 0.473 76 V N 1.982 121.830 119.914 -0.110 0.000 2.419 76 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 76 V C -1.073 174.999 176.094 -0.037 0.000 1.017 76 V CA -0.253 62.005 62.300 -0.068 0.000 0.844 76 V CB 1.119 32.916 31.823 -0.044 0.000 1.011 76 V HN 0.725 nan 8.190 nan 0.000 0.429 77 D N 3.925 124.314 120.400 -0.020 0.000 2.336 77 D HA 0.469 5.109 4.640 -0.000 0.000 0.249 77 D C 1.113 177.438 176.300 0.041 0.000 1.213 77 D CA 1.712 55.747 54.000 0.060 0.000 0.870 77 D CB 1.427 42.306 40.800 0.132 0.000 1.076 77 D HN 0.773 nan 8.370 nan 0.000 0.483 78 G N 4.141 112.965 108.800 0.040 0.000 2.686 78 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.329 78 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.329 78 G C 0.931 175.838 174.900 0.011 0.000 1.187 78 G CA 0.589 45.704 45.100 0.025 0.000 0.965 78 G HN 0.851 nan 8.290 nan 0.000 0.549 79 G N 0.303 109.108 108.800 0.008 0.000 3.192 79 G HA2 0.478 4.438 3.960 -0.000 0.000 0.239 79 G HA3 0.478 4.438 3.960 -0.000 0.000 0.239 79 G C 0.469 175.367 174.900 -0.005 0.000 1.084 79 G CA 1.091 46.192 45.100 0.000 0.000 0.784 79 G HN 0.704 nan 8.290 nan 0.000 0.540 80 K N 1.201 121.599 120.400 -0.002 0.000 2.156 80 K HA 0.355 4.675 4.320 -0.000 0.000 0.271 80 K C -0.647 175.937 176.600 -0.027 0.000 0.995 80 K CA -0.490 55.791 56.287 -0.009 0.000 0.890 80 K CB 1.220 33.720 32.500 0.001 0.000 1.073 80 K HN 0.027 nan 8.250 nan 0.000 0.454 81 E N 3.273 123.452 120.200 -0.034 0.000 2.259 81 E HA 0.110 4.460 4.350 -0.000 0.000 0.281 81 E C -1.018 175.539 176.600 -0.070 0.000 1.037 81 E CA 0.094 56.462 56.400 -0.054 0.000 0.854 81 E CB 0.892 30.567 29.700 -0.043 0.000 1.051 81 E HN 0.341 nan 8.360 nan 0.000 0.409 82 K N 1.818 122.148 120.400 -0.116 0.000 2.477 82 K HA 0.411 4.731 4.320 -0.000 0.000 0.255 82 K C -1.173 175.322 176.600 -0.176 0.000 0.952 82 K CA -0.833 55.366 56.287 -0.147 0.000 0.826 82 K CB 2.334 34.705 32.500 -0.215 0.000 1.331 82 K HN 0.282 nan 8.250 nan 0.000 0.437 83 T N 2.110 116.578 114.554 -0.143 0.000 2.770 83 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 83 T C -0.185 174.436 174.700 -0.132 0.000 0.988 83 T CA -0.545 61.481 62.100 -0.123 0.000 0.957 83 T CB 0.331 69.159 68.868 -0.066 0.000 0.930 83 T HN 0.308 nan 8.240 nan 0.000 0.443 84 I N 4.031 124.503 120.570 -0.162 0.000 2.377 84 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 84 I C -0.235 175.869 176.117 -0.022 0.000 0.987 84 I CA -1.058 60.166 61.300 -0.126 0.000 1.185 84 I CB 1.438 39.272 38.000 -0.276 0.000 1.341 84 I HN 0.354 nan 8.210 nan 0.000 0.455 85 I N 7.298 127.900 120.570 0.054 0.000 2.301 85 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 85 I C -0.100 176.113 176.117 0.160 0.000 1.046 85 I CA -0.164 61.190 61.300 0.091 0.000 1.282 85 I CB 0.945 38.995 38.000 0.084 0.000 1.409 85 I HN 0.238 nan 8.210 nan 0.000 0.484 86 V N 6.599 126.624 119.914 0.184 0.000 3.012 86 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 86 V C -0.006 176.271 176.094 0.305 0.000 1.166 86 V CA -0.374 62.093 62.300 0.280 0.000 0.974 86 V CB 2.636 34.651 31.823 0.320 0.000 1.040 86 V HN 0.893 nan 8.190 nan 0.000 0.428 87 T N 3.185 117.946 114.554 0.345 0.000 2.899 87 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 87 T C 1.350 176.239 174.700 0.316 0.000 1.004 87 T CA 0.154 62.449 62.100 0.324 0.000 1.043 87 T CB 1.597 70.609 68.868 0.240 0.000 1.013 87 T HN 1.485 nan 8.240 nan 0.000 0.518 88 A N 1.485 124.519 122.820 0.357 0.000 1.948 88 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 88 A C 2.668 180.345 177.584 0.155 0.000 1.177 88 A CA 2.088 54.321 52.037 0.328 0.000 0.636 88 A CB -1.642 17.619 19.000 0.435 0.000 0.815 88 A HN 1.376 nan 8.150 nan 0.000 0.449 89 A N -1.020 121.810 122.820 0.016 0.000 2.009 89 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 89 A C 1.687 179.093 177.584 -0.297 0.000 1.175 89 A CA 1.790 53.704 52.037 -0.205 0.000 0.651 89 A CB -0.836 17.920 19.000 -0.407 0.000 0.815 89 A HN 0.731 nan 8.150 nan 0.000 0.459 90 H N -1.787 117.371 119.070 0.148 0.000 2.505 90 H HA 0.485 5.041 4.556 -0.000 0.000 0.286 90 H C -0.322 175.116 175.328 0.183 0.000 1.072 90 H CA -0.065 56.090 56.048 0.179 0.000 1.141 90 H CB -0.132 29.770 29.762 0.233 0.000 1.550 90 H HN 0.331 nan 8.280 nan 0.000 0.547 91 L N 1.074 122.387 121.223 0.150 0.000 2.333 91 L HA 0.591 4.931 4.340 -0.000 0.000 0.263 91 L C -0.130 176.777 176.870 0.063 0.000 1.014 91 L CA -1.067 53.770 54.840 -0.005 0.000 0.820 91 L CB 2.154 44.006 42.059 -0.344 0.000 1.352 91 L HN -0.083 nan 8.230 nan 0.000 0.421 92 R N 1.340 121.857 120.500 0.029 0.000 2.584 92 R HA 0.419 4.759 4.340 -0.000 0.000 0.276 92 R C -1.062 175.292 176.300 0.089 0.000 1.046 92 R CA -0.917 55.275 56.100 0.153 0.000 0.906 92 R CB 2.248 32.664 30.300 0.194 0.000 1.215 92 R HN 0.593 nan 8.270 nan 0.000 0.449 93 R N 1.591 122.214 120.500 0.204 0.000 2.489 93 R HA 0.009 4.349 4.340 -0.000 0.000 0.287 93 R C 0.454 176.729 176.300 -0.041 0.000 1.053 93 R CA 0.153 56.317 56.100 0.107 0.000 1.036 93 R CB 0.718 31.106 30.300 0.147 0.000 0.966 93 R HN 0.495 nan 8.270 nan 0.000 0.432 94 Q N 2.552 122.213 119.800 -0.232 0.000 2.394 94 Q HA 0.003 4.343 4.340 -0.000 0.000 0.248 94 Q C -0.540 175.442 176.000 -0.030 0.000 0.992 94 Q CA -0.033 55.595 55.803 -0.293 0.000 0.888 94 Q CB 0.703 29.189 28.738 -0.420 0.000 1.257 94 Q HN 0.526 nan 8.270 nan 0.000 0.462 95 E N 0.000 120.243 120.200 0.072 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.435 56.400 0.059 0.000 0.976 95 E CB 0.000 29.715 29.700 0.025 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440