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 3ccv_1_Q 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 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.240 114.457 115.700 -0.004 0.000 2.446 2 S HA 0.259 4.729 4.470 -0.000 0.000 0.225 2 S C 0.781 175.379 174.600 -0.004 0.000 1.016 2 S CA 0.918 59.116 58.200 -0.004 0.000 0.943 2 S CB -0.237 62.960 63.200 -0.004 0.000 0.786 2 S HN 0.755 nan 8.310 nan 0.000 0.508 3 S N 0.496 116.194 115.700 -0.004 0.000 2.661 3 S HA 0.640 5.110 4.470 -0.000 0.000 0.285 3 S C -0.613 173.986 174.600 -0.002 0.000 1.138 3 S CA -0.845 57.353 58.200 -0.004 0.000 0.855 3 S CB 1.382 64.578 63.200 -0.006 0.000 1.136 3 S HN 0.107 nan 8.310 nan 0.000 0.484 4 N N -0.161 118.539 118.700 0.001 0.000 2.433 4 N HA 0.314 5.054 4.740 -0.000 0.000 0.270 4 N C 0.223 175.741 175.510 0.013 0.000 1.354 4 N CA -0.033 53.021 53.050 0.007 0.000 0.889 4 N CB 0.461 38.952 38.487 0.007 0.000 1.285 4 N HN 0.881 nan 8.380 nan 0.000 0.503 5 G N 0.399 109.200 108.800 0.002 0.000 2.616 5 G HA2 0.218 4.178 3.960 -0.000 0.000 0.268 5 G HA3 0.218 4.178 3.960 -0.000 0.000 0.268 5 G C -1.383 173.510 174.900 -0.011 0.000 1.213 5 G CA -0.833 44.265 45.100 -0.004 0.000 0.926 5 G HN 0.083 nan 8.290 nan 0.000 0.523 6 P HA -0.018 nan 4.420 nan 0.000 0.217 6 P C 1.555 178.726 177.300 -0.214 0.000 1.150 6 P CA 0.768 63.751 63.100 -0.196 0.000 0.832 6 P CB 0.138 31.661 31.700 -0.295 0.000 0.787 7 L N -0.897 120.243 121.223 -0.138 0.000 2.627 7 L HA 0.090 4.430 4.340 -0.000 0.000 0.232 7 L C 1.112 177.941 176.870 -0.068 0.000 1.150 7 L CA -0.070 54.703 54.840 -0.112 0.000 0.917 7 L CB -0.694 41.309 42.059 -0.093 0.000 1.104 7 L HN 0.036 nan 8.230 nan 0.000 0.445 8 E N 1.837 122.008 120.200 -0.049 0.000 2.351 8 E HA 0.024 4.374 4.350 -0.000 0.000 0.266 8 E C 0.977 177.563 176.600 -0.024 0.000 1.031 8 E CA 0.787 57.171 56.400 -0.027 0.000 0.911 8 E CB 0.796 30.489 29.700 -0.012 0.000 0.986 8 E HN 0.389 nan 8.360 nan 0.000 0.446 9 G N 4.016 112.803 108.800 -0.021 0.000 2.225 9 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 9 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 9 G C 0.604 175.491 174.900 -0.021 0.000 1.024 9 G CA 0.931 46.021 45.100 -0.017 0.000 0.784 9 G HN 0.670 nan 8.290 nan 0.000 0.507 10 T N -2.889 111.645 114.554 -0.032 0.000 3.243 10 T HA 0.392 4.742 4.350 -0.000 0.000 0.264 10 T C 1.660 176.340 174.700 -0.033 0.000 1.000 10 T CA 0.522 62.599 62.100 -0.038 0.000 0.901 10 T CB 0.512 69.341 68.868 -0.065 0.000 1.083 10 T HN 0.365 nan 8.240 nan 0.000 0.559 11 R N 1.297 121.782 120.500 -0.024 0.000 2.080 11 R HA -0.054 4.286 4.340 -0.000 0.000 0.236 11 R C 2.378 178.668 176.300 -0.016 0.000 1.137 11 R CA 2.110 58.198 56.100 -0.020 0.000 0.943 11 R CB -1.031 29.260 30.300 -0.015 0.000 0.846 11 R HN 0.543 nan 8.270 nan 0.000 0.431 12 G N 1.491 110.285 108.800 -0.011 0.000 2.394 12 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.214 12 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.214 12 G C 1.395 176.292 174.900 -0.005 0.000 1.176 12 G CA 0.873 45.969 45.100 -0.006 0.000 0.786 12 G HN 0.503 nan 8.290 nan 0.000 0.533 13 K N 0.079 120.476 120.400 -0.005 0.000 2.283 13 K HA 0.166 4.486 4.320 -0.000 0.000 0.202 13 K C 1.374 177.967 176.600 -0.011 0.000 1.048 13 K CA 0.765 57.052 56.287 -0.000 0.000 0.948 13 K CB -0.177 32.328 32.500 0.008 0.000 0.742 13 K HN 0.320 nan 8.250 nan 0.000 0.458 14 L N 1.089 122.297 121.223 -0.025 0.000 3.062 14 L HA 0.307 4.647 4.340 -0.000 0.000 0.255 14 L C -0.272 176.584 176.870 -0.024 0.000 1.274 14 L CA -0.421 54.397 54.840 -0.037 0.000 1.047 14 L CB 0.307 42.327 42.059 -0.065 0.000 1.402 14 L HN 0.144 nan 8.230 nan 0.000 0.550 15 K N 0.781 121.174 120.400 -0.012 0.000 2.427 15 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 15 K C -0.646 175.954 176.600 0.000 0.000 0.931 15 K CA -0.596 55.687 56.287 -0.007 0.000 0.793 15 K CB 2.110 34.605 32.500 -0.008 0.000 1.211 15 K HN 0.037 nan 8.250 nan 0.000 0.426 16 N N 1.988 120.690 118.700 0.002 0.000 2.503 16 N HA 0.089 4.829 4.740 -0.000 0.000 0.267 16 N C -0.950 174.562 175.510 0.004 0.000 1.214 16 N CA -0.370 52.683 53.050 0.006 0.000 0.959 16 N CB 0.796 39.287 38.487 0.007 0.000 1.142 16 N HN 0.260 nan 8.380 nan 0.000 0.455 17 K N 1.925 122.328 120.400 0.006 0.000 2.270 17 K HA 0.156 4.476 4.320 -0.000 0.000 0.276 17 K C -1.688 174.915 176.600 0.004 0.000 1.023 17 K CA -1.648 54.642 56.287 0.005 0.000 0.955 17 K CB 0.875 33.378 32.500 0.006 0.000 0.975 17 K HN 0.251 nan 8.250 nan 0.000 0.471 18 P HA -0.282 nan 4.420 nan 0.000 0.221 18 P C 0.281 177.583 177.300 0.003 0.000 1.160 18 P CA 1.747 64.848 63.100 0.002 0.000 0.933 18 P CB 0.170 31.871 31.700 0.002 0.000 0.793 19 R N -1.146 119.356 120.500 0.004 0.000 2.328 19 R HA -0.075 4.265 4.340 -0.000 0.000 0.207 19 R C 0.476 176.779 176.300 0.005 0.000 1.056 19 R CA 1.044 57.146 56.100 0.004 0.000 1.016 19 R CB -0.529 29.773 30.300 0.004 0.000 0.872 19 R HN 0.321 nan 8.270 nan 0.000 0.471 20 D N -0.585 119.818 120.400 0.006 0.000 2.395 20 D HA 0.030 4.670 4.640 -0.000 0.000 0.213 20 D C 0.384 176.688 176.300 0.006 0.000 1.110 20 D CA -0.103 53.902 54.000 0.007 0.000 0.835 20 D CB 0.327 41.133 40.800 0.010 0.000 0.965 20 D HN -0.032 nan 8.370 nan 0.000 0.505 21 R N 0.909 121.412 120.500 0.005 0.000 2.863 21 R HA 0.349 4.689 4.340 -0.000 0.000 0.273 21 R C 0.748 177.051 176.300 0.004 0.000 1.057 21 R CA 0.953 57.055 56.100 0.004 0.000 1.191 21 R CB 0.054 30.355 30.300 0.003 0.000 1.104 21 R HN 0.224 nan 8.270 nan 0.000 0.519 22 G N 0.654 109.456 108.800 0.003 0.000 2.860 22 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.553 22 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.553 22 G C -0.610 174.292 174.900 0.003 0.000 1.439 22 G CA -0.273 44.828 45.100 0.003 0.000 0.879 22 G HN 0.685 nan 8.290 nan 0.000 0.545 23 T N 1.537 116.093 114.554 0.003 0.000 2.923 23 T HA 0.367 4.717 4.350 -0.000 0.000 0.304 23 T C 1.099 175.800 174.700 0.001 0.000 1.044 23 T CA 0.938 63.040 62.100 0.002 0.000 1.141 23 T CB 0.338 69.207 68.868 0.002 0.000 1.023 23 T HN 0.936 nan 8.240 nan 0.000 0.533 24 S N 3.870 119.569 115.700 -0.002 0.000 2.632 24 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 24 S C -2.050 172.548 174.600 -0.004 0.000 1.260 24 S CA -1.188 57.010 58.200 -0.004 0.000 1.010 24 S CB 0.512 63.705 63.200 -0.012 0.000 0.965 24 S HN 0.504 nan 8.310 nan 0.000 0.534 25 P HA 0.200 nan 4.420 nan 0.000 0.268 25 P C -2.007 175.293 177.300 -0.001 0.000 1.204 25 P CA -0.963 62.137 63.100 0.000 0.000 0.768 25 P CB 0.042 31.744 31.700 0.003 0.000 0.842 26 P HA -0.158 nan 4.420 nan 0.000 0.221 26 P C 1.537 178.840 177.300 0.004 0.000 1.150 26 P CA 0.780 63.881 63.100 0.002 0.000 0.800 26 P CB 0.171 31.872 31.700 0.002 0.000 0.787 27 Q N 1.359 121.160 119.800 0.002 0.000 1.978 27 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 27 Q C 2.227 178.229 176.000 0.004 0.000 1.013 27 Q CA 2.394 58.196 55.803 -0.001 0.000 0.869 27 Q CB -0.676 28.060 28.738 -0.004 0.000 0.953 27 Q HN 0.231 nan 8.270 nan 0.000 0.415 28 R N -0.551 119.957 120.500 0.013 0.000 2.293 28 R HA 0.025 4.365 4.340 -0.000 0.000 0.219 28 R C 1.555 177.889 176.300 0.057 0.000 1.091 28 R CA 1.097 57.219 56.100 0.037 0.000 1.004 28 R CB -0.357 29.971 30.300 0.047 0.000 0.865 28 R HN 0.237 nan 8.270 nan 0.000 0.469 29 A N 0.780 123.619 122.820 0.032 0.000 2.251 29 A HA 0.190 4.510 4.320 -0.000 0.000 0.209 29 A C 1.534 179.159 177.584 0.068 0.000 1.187 29 A CA 0.191 52.250 52.037 0.036 0.000 0.823 29 A CB 0.502 19.504 19.000 0.004 0.000 0.846 29 A HN 0.192 nan 8.150 nan 0.000 0.486 30 V N -0.891 119.057 119.914 0.057 0.000 3.502 30 V HA 0.087 4.207 4.120 -0.000 0.000 0.288 30 V C 0.518 176.637 176.094 0.042 0.000 1.461 30 V CA 0.009 62.341 62.300 0.054 0.000 1.029 30 V CB -0.147 31.689 31.823 0.021 0.000 0.843 30 V HN 0.455 nan 8.190 nan 0.000 0.438 31 E N 2.333 122.536 120.200 0.005 0.000 2.604 31 E HA -0.083 4.267 4.350 -0.000 0.000 0.267 31 E C 0.016 176.498 176.600 -0.197 0.000 0.970 31 E CA 0.722 57.028 56.400 -0.158 0.000 0.956 31 E CB 0.273 29.818 29.700 -0.259 0.000 0.939 31 E HN 0.345 nan 8.360 nan 0.000 0.465 32 E N 3.328 123.345 120.200 -0.304 0.000 2.166 32 E HA 0.279 4.629 4.350 -0.000 0.000 0.275 32 E C -0.758 175.613 176.600 -0.381 0.000 0.941 32 E CA -0.444 55.881 56.400 -0.125 0.000 0.784 32 E CB 0.727 30.414 29.700 -0.021 0.000 1.115 32 E HN 0.337 nan 8.360 nan 0.000 0.399 33 F N 1.032 121.042 119.950 0.099 0.000 2.538 33 F HA 0.315 4.842 4.527 -0.000 0.000 0.325 33 F C 0.709 176.548 175.800 0.065 0.000 1.066 33 F CA -0.865 57.093 58.000 -0.070 0.000 0.946 33 F CB 1.495 40.237 39.000 -0.430 0.000 1.199 33 F HN 0.124 nan 8.300 nan 0.000 0.473 34 D N 0.618 121.136 120.400 0.198 0.000 2.228 34 D HA 0.178 4.818 4.640 -0.000 0.000 0.247 34 D C -1.027 175.340 176.300 0.112 0.000 0.995 34 D CA -0.482 53.601 54.000 0.139 0.000 0.903 34 D CB 1.335 42.181 40.800 0.076 0.000 1.205 34 D HN 0.383 nan 8.370 nan 0.000 0.459 35 D N 0.081 120.539 120.400 0.097 0.000 2.531 35 D HA 0.311 4.951 4.640 -0.000 0.000 0.239 35 D C 1.508 177.827 176.300 0.033 0.000 1.144 35 D CA 0.963 55.001 54.000 0.063 0.000 0.869 35 D CB 0.608 41.439 40.800 0.051 0.000 1.160 35 D HN 0.682 nan 8.370 nan 0.000 0.484 36 G N 2.303 111.110 108.800 0.011 0.000 2.254 36 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.225 36 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.225 36 G C 0.267 175.157 174.900 -0.018 0.000 1.003 36 G CA -0.380 44.717 45.100 -0.006 0.000 0.622 36 G HN 0.527 nan 8.290 nan 0.000 0.507 37 E N 1.612 121.807 120.200 -0.007 0.000 2.384 37 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 37 E C 0.048 176.597 176.600 -0.084 0.000 1.012 37 E CA 0.088 56.478 56.400 -0.017 0.000 0.901 37 E CB 0.499 30.231 29.700 0.054 0.000 0.967 37 E HN 0.098 nan 8.360 nan 0.000 0.435 38 K N 2.406 122.746 120.400 -0.101 0.000 2.297 38 K HA 0.208 4.528 4.320 -0.000 0.000 0.286 38 K C -0.292 176.154 176.600 -0.256 0.000 1.053 38 K CA -0.302 55.885 56.287 -0.167 0.000 0.940 38 K CB 1.001 33.408 32.500 -0.154 0.000 1.019 38 K HN 0.333 nan 8.250 nan 0.000 0.475 39 V N 0.136 119.862 119.914 -0.314 0.000 2.656 39 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 39 V C -0.441 175.479 176.094 -0.289 0.000 1.051 39 V CA -1.080 60.988 62.300 -0.386 0.000 0.893 39 V CB 1.362 32.840 31.823 -0.575 0.000 0.999 39 V HN 0.721 nan 8.190 nan 0.000 0.426 40 H N 3.893 122.890 119.070 -0.123 0.000 2.620 40 H HA 0.590 5.146 4.556 0.000 0.000 0.313 40 H C -0.796 174.494 175.328 -0.063 0.000 1.075 40 H CA -0.471 55.534 56.048 -0.072 0.000 1.397 40 H CB 1.528 31.280 29.762 -0.017 0.000 1.446 40 H HN 0.512 nan 8.280 nan 0.000 0.493 41 L N 4.033 125.289 121.223 0.055 0.000 2.275 41 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 41 L C -0.193 176.835 176.870 0.263 0.000 1.046 41 L CA -0.169 54.690 54.840 0.031 0.000 0.805 41 L CB 0.839 42.647 42.059 -0.419 0.000 1.193 41 L HN 0.538 nan 8.230 nan 0.000 0.426 42 K N 3.873 124.542 120.400 0.449 0.000 2.616 42 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 42 K C -1.222 175.582 176.600 0.340 0.000 0.995 42 K CA -0.270 56.240 56.287 0.372 0.000 0.860 42 K CB 0.769 33.389 32.500 0.199 0.000 1.264 42 K HN 0.431 nan 8.250 nan 0.000 0.451 43 I N 2.684 123.347 120.570 0.154 0.000 2.648 43 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 43 I C 0.217 176.449 176.117 0.193 0.000 1.153 43 I CA 0.115 61.419 61.300 0.007 0.000 1.426 43 I CB 0.578 38.352 38.000 -0.377 0.000 1.381 43 I HN 0.610 nan 8.210 nan 0.000 0.571 44 D N 8.806 129.454 120.400 0.412 0.000 2.396 44 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 44 D C -1.726 174.651 176.300 0.128 0.000 1.121 44 D CA -2.292 51.805 54.000 0.162 0.000 0.853 44 D CB 1.697 42.508 40.800 0.018 0.000 1.043 44 D HN 0.156 nan 8.370 nan 0.000 0.500 45 P HA -0.135 nan 4.420 nan 0.000 0.217 45 P C 1.104 178.422 177.300 0.030 0.000 1.151 45 P CA 1.065 64.181 63.100 0.027 0.000 0.849 45 P CB 0.342 32.049 31.700 0.012 0.000 0.787 46 S N -1.423 114.295 115.700 0.030 0.000 2.453 46 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 46 S C 0.894 175.510 174.600 0.027 0.000 1.005 46 S CA 0.550 58.762 58.200 0.020 0.000 0.949 46 S CB -0.405 62.801 63.200 0.010 0.000 0.774 46 S HN -0.049 nan 8.310 nan 0.000 0.510 47 V N 3.390 123.336 119.914 0.053 0.000 2.333 47 V HA 0.215 4.335 4.120 -0.000 0.000 0.274 47 V C -1.823 174.354 176.094 0.138 0.000 1.028 47 V CA -1.535 60.807 62.300 0.070 0.000 0.851 47 V CB 1.188 32.997 31.823 -0.023 0.000 1.000 47 V HN 0.112 nan 8.190 nan 0.000 0.456 48 P HA 0.007 nan 4.420 nan 0.000 0.217 48 P C 0.322 177.652 177.300 0.051 0.000 1.154 48 P CA 0.760 63.886 63.100 0.044 0.000 0.841 48 P CB 0.286 31.999 31.700 0.022 0.000 0.788 49 N N -0.952 117.803 118.700 0.091 0.000 2.495 49 N HA 0.388 5.128 4.740 -0.000 0.000 0.280 49 N C 1.093 176.712 175.510 0.180 0.000 1.168 49 N CA 0.623 53.729 53.050 0.094 0.000 0.978 49 N CB 0.002 38.531 38.487 0.070 0.000 1.191 49 N HN 0.093 nan 8.380 nan 0.000 0.497 50 G N 0.330 109.200 108.800 0.115 0.000 2.160 50 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 50 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 50 G C 0.143 175.087 174.900 0.073 0.000 1.008 50 G CA 0.100 45.295 45.100 0.157 0.000 0.724 50 G HN 0.545 nan 8.290 nan 0.000 0.514 51 R N -0.935 119.459 120.500 -0.177 0.000 2.583 51 R HA 0.682 5.022 4.340 -0.000 0.000 0.268 51 R C 0.698 176.875 176.300 -0.205 0.000 1.101 51 R CA 0.127 55.905 56.100 -0.536 0.000 1.180 51 R CB 0.322 30.264 30.300 -0.596 0.000 1.128 51 R HN 0.427 nan 8.270 nan 0.000 0.568 52 F N -2.646 117.257 119.950 -0.079 0.000 2.661 52 F HA 0.355 4.882 4.527 -0.000 0.000 0.347 52 F C 0.247 176.103 175.800 0.092 0.000 1.086 52 F CA -1.417 56.632 58.000 0.081 0.000 1.016 52 F CB 0.208 39.305 39.000 0.162 0.000 1.368 52 F HN 0.267 nan 8.300 nan 0.000 0.505 53 H N 2.232 121.556 119.070 0.422 0.000 2.975 53 H HA 0.160 4.716 4.556 -0.000 0.000 0.303 53 H C -1.910 173.465 175.328 0.078 0.000 1.023 53 H CA -1.483 54.625 56.048 0.101 0.000 1.473 53 H CB 1.396 31.106 29.762 -0.087 0.000 1.498 53 H HN 0.284 nan 8.280 nan 0.000 0.549 54 P HA -0.217 nan 4.420 nan 0.000 0.218 54 P C 1.543 178.903 177.300 0.101 0.000 1.147 54 P CA 1.519 64.593 63.100 -0.043 0.000 0.827 54 P CB -0.010 31.584 31.700 -0.177 0.000 0.778 55 R N -1.083 119.492 120.500 0.125 0.000 2.200 55 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 55 R C 0.984 177.221 176.300 -0.105 0.000 1.127 55 R CA 1.173 57.216 56.100 -0.096 0.000 0.989 55 R CB -0.490 29.582 30.300 -0.380 0.000 0.869 55 R HN 0.142 nan 8.270 nan 0.000 0.459 56 F N 0.703 120.813 119.950 0.267 0.000 2.692 56 F HA 0.205 4.732 4.527 0.000 0.000 0.303 56 F C 0.134 176.011 175.800 0.129 0.000 1.114 56 F CA -0.892 57.181 58.000 0.121 0.000 1.361 56 F CB -0.319 38.659 39.000 -0.036 0.000 1.063 56 F HN -0.192 nan 8.300 nan 0.000 0.550 57 D N 0.044 120.700 120.400 0.426 0.000 2.443 57 D HA 0.361 5.001 4.640 -0.000 0.000 0.239 57 D C 1.448 177.856 176.300 0.180 0.000 1.136 57 D CA 1.480 55.692 54.000 0.353 0.000 0.879 57 D CB 0.963 41.912 40.800 0.248 0.000 1.195 57 D HN 0.382 nan 8.370 nan 0.000 0.443 58 G N 2.019 110.898 108.800 0.132 0.000 2.241 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 58 G C 0.443 175.369 174.900 0.043 0.000 0.998 58 G CA -0.226 44.912 45.100 0.063 0.000 0.621 58 G HN 0.501 nan 8.290 nan 0.000 0.519 59 Q N 0.878 120.695 119.800 0.029 0.000 2.432 59 Q HA 0.421 4.761 4.340 -0.000 0.000 0.264 59 Q C -0.230 175.767 176.000 -0.005 0.000 1.035 59 Q CA 0.947 56.740 55.803 -0.016 0.000 0.908 59 Q CB 0.767 29.446 28.738 -0.099 0.000 1.280 59 Q HN 0.295 nan 8.270 nan 0.000 0.455 60 T N 1.862 116.417 114.554 0.003 0.000 2.977 60 T HA 0.469 4.819 4.350 -0.000 0.000 0.346 60 T C 0.182 174.830 174.700 -0.086 0.000 1.140 60 T CA -0.552 61.558 62.100 0.017 0.000 1.040 60 T CB 0.998 69.927 68.868 0.103 0.000 1.046 60 T HN 0.637 nan 8.240 nan 0.000 0.494 61 G N 1.467 110.177 108.800 -0.149 0.000 2.543 61 G HA2 0.618 4.578 3.960 -0.000 0.000 0.267 61 G HA3 0.618 4.578 3.960 -0.000 0.000 0.267 61 G C -0.705 174.100 174.900 -0.158 0.000 1.406 61 G CA -0.554 44.447 45.100 -0.165 0.000 1.048 61 G HN 0.503 nan 8.290 nan 0.000 0.548 62 T N 0.277 114.746 114.554 -0.142 0.000 2.890 62 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 62 T C -0.169 174.468 174.700 -0.105 0.000 0.993 62 T CA -0.269 61.762 62.100 -0.116 0.000 0.979 62 T CB 1.501 70.321 68.868 -0.081 0.000 0.967 62 T HN 0.341 nan 8.240 nan 0.000 0.441 63 V N 4.221 124.065 119.914 -0.116 0.000 2.509 63 V HA 0.072 4.192 4.120 -0.000 0.000 0.297 63 V C 0.840 176.934 176.094 0.001 0.000 1.014 63 V CA 0.529 62.791 62.300 -0.065 0.000 1.127 63 V CB 0.199 31.979 31.823 -0.073 0.000 0.925 63 V HN 0.804 nan 8.190 nan 0.000 0.480 64 E N 3.771 123.984 120.200 0.022 0.000 3.157 64 E HA 0.444 4.794 4.350 -0.000 0.000 0.203 64 E C 0.510 177.137 176.600 0.046 0.000 0.982 64 E CA 0.533 56.947 56.400 0.023 0.000 1.217 64 E CB 0.990 30.688 29.700 -0.004 0.000 1.123 64 E HN 0.989 nan 8.360 nan 0.000 0.457 65 G N 1.509 110.363 108.800 0.090 0.000 2.371 65 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.663 65 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.663 65 G C -1.120 173.838 174.900 0.097 0.000 1.311 65 G CA -0.612 44.537 45.100 0.081 0.000 0.985 65 G HN 0.132 nan 8.290 nan 0.000 0.566 66 K N -1.220 119.191 120.400 0.019 0.000 2.482 66 K HA 0.795 5.115 4.320 -0.000 0.000 0.257 66 K C -0.807 175.758 176.600 -0.059 0.000 0.969 66 K CA -1.032 55.216 56.287 -0.065 0.000 0.842 66 K CB 2.473 34.805 32.500 -0.280 0.000 1.359 66 K HN 0.631 nan 8.250 nan 0.000 0.441 67 Q N 1.196 120.958 119.800 -0.064 0.000 2.401 67 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 67 Q C 0.052 176.022 176.000 -0.051 0.000 1.034 67 Q CA 0.393 56.174 55.803 -0.037 0.000 0.737 67 Q CB 1.197 29.931 28.738 -0.007 0.000 1.227 67 Q HN 0.985 nan 8.270 nan 0.000 0.488 68 G N 3.432 112.200 108.800 -0.053 0.000 2.531 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.274 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.274 68 G C 0.237 175.082 174.900 -0.091 0.000 1.159 68 G CA 0.280 45.350 45.100 -0.050 0.000 0.969 68 G HN 0.683 nan 8.290 nan 0.000 0.554 69 D N 1.502 121.855 120.400 -0.078 0.000 2.271 69 D HA 0.374 5.014 4.640 -0.000 0.000 0.206 69 D C 1.757 177.949 176.300 -0.179 0.000 0.967 69 D CA 1.114 55.047 54.000 -0.111 0.000 0.867 69 D CB -0.272 40.504 40.800 -0.041 0.000 0.960 69 D HN 0.844 nan 8.370 nan 0.000 0.509 70 A N 0.112 122.875 122.820 -0.095 0.000 2.346 70 A HA 0.302 4.622 4.320 -0.000 0.000 0.252 70 A C -0.542 176.958 177.584 -0.140 0.000 1.089 70 A CA -0.025 51.994 52.037 -0.029 0.000 0.797 70 A CB 0.120 19.153 19.000 0.054 0.000 1.047 70 A HN 0.014 nan 8.150 nan 0.000 0.494 71 Y N -0.140 120.199 120.300 0.064 0.000 2.453 71 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 71 Y C 0.575 176.481 175.900 0.011 0.000 1.186 71 Y CA -0.248 57.874 58.100 0.036 0.000 1.200 71 Y CB 1.694 40.161 38.460 0.012 0.000 1.247 71 Y HN 0.489 nan 8.280 nan 0.000 0.482 72 K N 2.241 122.746 120.400 0.175 0.000 2.389 72 K HA 0.487 4.807 4.320 -0.000 0.000 0.261 72 K C -1.510 175.113 176.600 0.038 0.000 1.014 72 K CA -0.463 55.868 56.287 0.074 0.000 0.920 72 K CB 1.357 33.883 32.500 0.042 0.000 1.149 72 K HN 0.317 nan 8.250 nan 0.000 0.444 73 V N 2.973 122.873 119.914 -0.023 0.000 2.435 73 V HA 0.181 4.301 4.120 -0.000 0.000 0.290 73 V C -0.343 175.674 176.094 -0.128 0.000 1.030 73 V CA -0.906 61.337 62.300 -0.096 0.000 0.881 73 V CB 1.717 33.443 31.823 -0.163 0.000 0.983 73 V HN 0.614 nan 8.190 nan 0.000 0.445 74 D N 4.679 125.006 120.400 -0.121 0.000 2.177 74 D HA 0.666 5.306 4.640 -0.000 0.000 0.247 74 D C -0.069 176.136 176.300 -0.159 0.000 1.063 74 D CA 0.075 53.998 54.000 -0.127 0.000 0.867 74 D CB 1.826 42.574 40.800 -0.087 0.000 1.168 74 D HN 0.577 nan 8.370 nan 0.000 0.445 75 I N -2.561 117.895 120.570 -0.191 0.000 3.343 75 I HA 0.677 4.847 4.170 -0.000 0.000 0.315 75 I C -1.110 174.913 176.117 -0.157 0.000 1.153 75 I CA -1.206 59.975 61.300 -0.197 0.000 0.952 75 I CB 2.128 39.946 38.000 -0.303 0.000 1.287 75 I HN -0.035 nan 8.210 nan 0.000 0.472 76 V N 2.068 121.909 119.914 -0.122 0.000 2.385 76 V HA 0.250 4.370 4.120 -0.000 0.000 0.277 76 V C -0.990 175.073 176.094 -0.051 0.000 1.012 76 V CA -0.173 62.081 62.300 -0.078 0.000 0.832 76 V CB 0.875 32.668 31.823 -0.051 0.000 1.028 76 V HN 0.734 nan 8.190 nan 0.000 0.436 77 D N 3.898 124.272 120.400 -0.042 0.000 2.344 77 D HA 0.441 5.081 4.640 -0.000 0.000 0.253 77 D C 1.215 177.535 176.300 0.034 0.000 1.255 77 D CA 1.851 55.875 54.000 0.040 0.000 0.894 77 D CB 1.018 41.890 40.800 0.119 0.000 1.067 77 D HN 0.733 nan 8.370 nan 0.000 0.492 78 G N 3.952 112.771 108.800 0.032 0.000 3.581 78 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.336 78 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.336 78 G C 0.950 175.854 174.900 0.007 0.000 1.259 78 G CA 0.583 45.695 45.100 0.020 0.000 1.001 78 G HN 0.946 nan 8.290 nan 0.000 0.662 79 G N 0.142 108.944 108.800 0.004 0.000 3.342 79 G HA2 0.476 4.436 3.960 -0.000 0.000 0.252 79 G HA3 0.476 4.436 3.960 -0.000 0.000 0.252 79 G C 0.404 175.299 174.900 -0.008 0.000 1.011 79 G CA 1.088 46.186 45.100 -0.003 0.000 0.869 79 G HN 0.683 nan 8.290 nan 0.000 0.514 80 K N 1.701 122.098 120.400 -0.005 0.000 2.211 80 K HA 0.335 4.655 4.320 -0.000 0.000 0.275 80 K C -0.461 176.121 176.600 -0.030 0.000 1.024 80 K CA -0.355 55.925 56.287 -0.011 0.000 0.887 80 K CB 0.919 33.419 32.500 0.001 0.000 1.084 80 K HN 0.145 nan 8.250 nan 0.000 0.463 81 E N 3.814 123.992 120.200 -0.038 0.000 2.289 81 E HA 0.137 4.487 4.350 -0.000 0.000 0.278 81 E C -0.796 175.761 176.600 -0.072 0.000 1.032 81 E CA -0.021 56.343 56.400 -0.059 0.000 0.854 81 E CB 1.215 30.886 29.700 -0.049 0.000 1.046 81 E HN 0.348 nan 8.360 nan 0.000 0.409 82 K N 1.497 121.825 120.400 -0.120 0.000 2.477 82 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 82 K C -0.921 175.583 176.600 -0.161 0.000 0.952 82 K CA -0.803 55.402 56.287 -0.138 0.000 0.826 82 K CB 2.316 34.698 32.500 -0.197 0.000 1.331 82 K HN 0.269 nan 8.250 nan 0.000 0.437 83 T N 2.033 116.516 114.554 -0.118 0.000 2.779 83 T HA 0.472 4.822 4.350 -0.000 0.000 0.280 83 T C -0.233 174.407 174.700 -0.100 0.000 0.987 83 T CA -0.533 61.507 62.100 -0.101 0.000 0.966 83 T CB 0.357 69.194 68.868 -0.051 0.000 0.933 83 T HN 0.309 nan 8.240 nan 0.000 0.442 84 I N 4.213 124.708 120.570 -0.124 0.000 2.354 84 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 84 I C -0.296 175.826 176.117 0.009 0.000 0.989 84 I CA -1.020 60.230 61.300 -0.082 0.000 1.188 84 I CB 1.471 39.341 38.000 -0.216 0.000 1.342 84 I HN 0.357 nan 8.210 nan 0.000 0.457 85 I N 7.451 128.066 120.570 0.075 0.000 2.301 85 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 85 I C -0.089 176.129 176.117 0.169 0.000 1.046 85 I CA -0.156 61.206 61.300 0.105 0.000 1.282 85 I CB 0.911 38.965 38.000 0.090 0.000 1.409 85 I HN 0.222 nan 8.210 nan 0.000 0.484 86 V N 6.775 126.808 119.914 0.198 0.000 2.888 86 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 86 V C 0.067 176.350 176.094 0.314 0.000 1.114 86 V CA -0.387 62.084 62.300 0.285 0.000 0.940 86 V CB 2.560 34.592 31.823 0.349 0.000 1.021 86 V HN 0.894 nan 8.190 nan 0.000 0.426 87 T N 3.581 118.341 114.554 0.342 0.000 2.904 87 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 87 T C 1.391 176.294 174.700 0.339 0.000 1.018 87 T CA 0.164 62.461 62.100 0.329 0.000 1.075 87 T CB 1.581 70.598 68.868 0.247 0.000 0.986 87 T HN 1.500 nan 8.240 nan 0.000 0.523 88 A N 1.766 124.821 122.820 0.391 0.000 1.986 88 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 88 A C 2.640 180.338 177.584 0.190 0.000 1.171 88 A CA 1.996 54.254 52.037 0.369 0.000 0.640 88 A CB -1.576 17.728 19.000 0.507 0.000 0.811 88 A HN 1.343 nan 8.150 nan 0.000 0.451 89 A N -1.016 121.834 122.820 0.049 0.000 1.997 89 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 89 A C 1.656 179.065 177.584 -0.290 0.000 1.172 89 A CA 1.643 53.571 52.037 -0.181 0.000 0.645 89 A CB -0.776 17.997 19.000 -0.377 0.000 0.813 89 A HN 0.726 nan 8.150 nan 0.000 0.454 90 H N -1.698 117.457 119.070 0.142 0.000 2.487 90 H HA 0.499 5.055 4.556 -0.000 0.000 0.290 90 H C -0.512 174.925 175.328 0.182 0.000 1.081 90 H CA -0.059 56.088 56.048 0.165 0.000 1.116 90 H CB -0.149 29.725 29.762 0.186 0.000 1.560 90 H HN 0.312 nan 8.280 nan 0.000 0.548 91 L N 1.087 122.404 121.223 0.157 0.000 2.354 91 L HA 0.574 4.914 4.340 -0.000 0.000 0.264 91 L C -0.206 176.716 176.870 0.086 0.000 1.008 91 L CA -1.045 53.801 54.840 0.011 0.000 0.819 91 L CB 2.239 44.098 42.059 -0.333 0.000 1.339 91 L HN -0.083 nan 8.230 nan 0.000 0.420 92 R N 1.459 121.991 120.500 0.053 0.000 2.604 92 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 92 R C -0.961 175.400 176.300 0.101 0.000 1.020 92 R CA -0.926 55.277 56.100 0.171 0.000 0.899 92 R CB 2.276 32.697 30.300 0.202 0.000 1.205 92 R HN 0.582 nan 8.270 nan 0.000 0.450 93 R N 1.225 121.849 120.500 0.206 0.000 2.590 93 R HA 0.044 4.384 4.340 -0.000 0.000 0.274 93 R C 0.320 176.579 176.300 -0.068 0.000 1.061 93 R CA 0.075 56.232 56.100 0.095 0.000 1.081 93 R CB 0.742 31.126 30.300 0.140 0.000 0.984 93 R HN 0.443 nan 8.270 nan 0.000 0.448 94 Q N 2.554 122.208 119.800 -0.244 0.000 2.288 94 Q HA 0.060 4.400 4.340 -0.000 0.000 0.254 94 Q C -0.717 175.255 176.000 -0.048 0.000 0.932 94 Q CA 0.002 55.619 55.803 -0.310 0.000 0.902 94 Q CB 0.792 29.269 28.738 -0.435 0.000 1.203 94 Q HN 0.563 nan 8.270 nan 0.000 0.415 95 E N 0.000 120.234 120.200 0.057 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.432 56.400 0.054 0.000 0.976 95 E CB 0.000 29.714 29.700 0.023 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440