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 2pf5_1_D DATA FIRST_RESID 1 DATA SEQUENCE GVYHREARSG KYKLTYAEAK AVcEFEGGHL ATYKQLEAAR KIGFHVcAAG DATA SEQUENCE WMAKGRVGYP IVKPGPNcGF GKTGIIDYGI RLNRSERWDA YcYNPH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 175.037 174.900 0.229 0.000 0.946 1 G CA 0.000 45.186 45.100 0.143 0.000 0.502 2 V N 1.304 121.275 119.914 0.095 0.000 2.532 2 V HA 0.738 4.858 4.120 0.001 0.000 0.295 2 V C -0.539 175.467 176.094 -0.146 0.000 1.041 2 V CA -0.341 61.955 62.300 -0.007 0.000 0.926 2 V CB 0.603 32.322 31.823 -0.173 0.000 0.992 2 V HN 0.927 nan 8.190 nan 0.000 0.457 3 Y N 1.011 121.293 120.300 -0.030 0.000 2.625 3 Y HA 0.608 5.159 4.550 0.001 0.000 0.338 3 Y C -0.543 175.600 175.900 0.405 0.000 1.123 3 Y CA -1.196 56.984 58.100 0.134 0.000 1.046 3 Y CB 1.368 39.887 38.460 0.099 0.000 1.299 3 Y HN 0.695 nan 8.280 nan 0.000 0.464 4 H N 3.261 122.654 119.070 0.539 0.000 2.487 4 H HA 0.569 5.125 4.556 0.001 0.000 0.333 4 H C -1.068 174.346 175.328 0.144 0.000 1.114 4 H CA -0.702 55.419 56.048 0.121 0.000 1.310 4 H CB 1.058 30.918 29.762 0.163 0.000 1.462 4 H HN 0.699 nan 8.280 nan 0.000 0.516 5 R N 3.374 123.512 120.500 -0.602 0.000 2.575 5 R HA 0.157 4.497 4.340 0.001 0.000 0.293 5 R C -0.660 175.334 176.300 -0.511 0.000 0.983 5 R CA -0.691 55.199 56.100 -0.350 0.000 0.887 5 R CB 2.217 32.454 30.300 -0.106 0.000 1.184 5 R HN 0.846 nan 8.270 nan 0.000 0.445 6 E N 1.563 121.587 120.200 -0.293 0.000 2.235 6 E HA 0.695 5.045 4.350 0.001 0.000 0.265 6 E C -0.620 175.961 176.600 -0.031 0.000 0.940 6 E CA -1.053 55.276 56.400 -0.117 0.000 0.819 6 E CB 1.467 31.156 29.700 -0.019 0.000 1.206 6 E HN 0.498 nan 8.360 nan 0.000 0.409 7 A N 1.761 124.589 122.820 0.013 0.000 2.547 7 A HA -0.012 4.308 4.320 0.001 0.000 0.233 7 A C 1.005 178.590 177.584 0.002 0.000 1.067 7 A CA 0.060 52.103 52.037 0.011 0.000 0.763 7 A CB 0.079 19.097 19.000 0.030 0.000 1.007 7 A HN 0.799 nan 8.150 nan 0.000 0.506 8 R N 0.786 121.280 120.500 -0.010 0.000 2.159 8 R HA -0.146 4.195 4.340 0.001 0.000 0.237 8 R C 2.068 178.367 176.300 -0.003 0.000 1.131 8 R CA 1.770 57.864 56.100 -0.009 0.000 0.982 8 R CB -0.252 30.035 30.300 -0.021 0.000 0.868 8 R HN 0.898 nan 8.270 nan 0.000 0.453 9 S N -1.063 114.637 115.700 -0.000 0.000 2.528 9 S HA 0.237 4.708 4.470 0.001 0.000 0.219 9 S C 0.973 175.577 174.600 0.007 0.000 0.985 9 S CA 0.150 58.352 58.200 0.002 0.000 0.914 9 S CB 0.854 64.055 63.200 0.003 0.000 0.776 9 S HN 0.535 nan 8.310 nan 0.000 0.526 10 G N 1.207 110.015 108.800 0.013 0.000 2.260 10 G HA2 0.074 4.035 3.960 0.001 0.000 0.250 10 G HA3 0.074 4.035 3.960 0.001 0.000 0.250 10 G C -1.385 173.530 174.900 0.024 0.000 1.340 10 G CA -0.709 44.398 45.100 0.011 0.000 1.056 10 G HN 0.396 nan 8.290 nan 0.000 0.471 11 K N 0.064 120.459 120.400 -0.008 0.000 2.350 11 K HA 0.422 4.742 4.320 0.001 0.000 0.279 11 K C -0.266 176.367 176.600 0.055 0.000 1.027 11 K CA -0.218 56.042 56.287 -0.046 0.000 0.969 11 K CB -0.095 32.271 32.500 -0.223 0.000 0.954 11 K HN 0.892 nan 8.250 nan 0.000 0.474 12 Y N 2.105 122.457 120.300 0.087 0.000 3.057 12 Y HA -0.224 4.326 4.550 0.001 0.000 0.192 12 Y C -0.222 175.690 175.900 0.021 0.000 1.448 12 Y CA 0.464 58.605 58.100 0.069 0.000 1.065 12 Y CB -1.388 37.071 38.460 -0.002 0.000 1.369 12 Y HN 0.701 nan 8.280 nan 0.000 0.460 13 K N -0.019 120.505 120.400 0.208 0.000 2.501 13 K HA 0.391 4.711 4.320 0.001 0.000 0.204 13 K C -0.006 176.677 176.600 0.139 0.000 1.067 13 K CA -0.085 56.278 56.287 0.126 0.000 1.060 13 K CB 1.093 33.641 32.500 0.080 0.000 0.873 13 K HN 0.274 nan 8.250 nan 0.000 0.540 14 L N 2.007 123.364 121.223 0.224 0.000 2.333 14 L HA 0.272 4.612 4.340 0.001 0.000 0.280 14 L C 0.745 177.847 176.870 0.387 0.000 1.004 14 L CA -0.762 54.222 54.840 0.239 0.000 0.820 14 L CB 1.724 43.928 42.059 0.243 0.000 1.247 14 L HN 0.043 nan 8.230 nan 0.000 0.416 15 T N -1.745 112.936 114.554 0.211 0.000 2.766 15 T HA -0.002 4.348 4.350 0.001 0.000 0.295 15 T C 1.064 175.606 174.700 -0.263 0.000 1.024 15 T CA -0.040 62.164 62.100 0.173 0.000 1.018 15 T CB 0.721 69.618 68.868 0.048 0.000 1.002 15 T HN 0.510 nan 8.240 nan 0.000 0.532 16 Y N 1.586 121.297 120.300 -0.981 0.000 2.114 16 Y HA -0.092 4.458 4.550 0.001 0.000 0.282 16 Y C 2.691 178.220 175.900 -0.618 0.000 1.165 16 Y CA 2.129 59.285 58.100 -1.575 0.000 1.148 16 Y CB -1.139 36.353 38.460 -1.614 0.000 0.972 16 Y HN 0.802 nan 8.280 nan 0.000 0.504 17 A N 0.156 122.710 122.820 -0.443 0.000 1.908 17 A HA -0.224 4.096 4.320 0.001 0.000 0.218 17 A C 2.085 179.499 177.584 -0.283 0.000 1.181 17 A CA 1.991 53.822 52.037 -0.344 0.000 0.627 17 A CB -0.767 18.152 19.000 -0.133 0.000 0.818 17 A HN 0.663 nan 8.150 nan 0.000 0.445 18 E N -0.288 119.793 120.200 -0.199 0.000 2.077 18 E HA -0.080 4.270 4.350 0.001 0.000 0.193 18 E C 2.349 178.873 176.600 -0.126 0.000 0.989 18 E CA 0.968 57.296 56.400 -0.120 0.000 0.800 18 E CB -0.312 29.360 29.700 -0.047 0.000 0.746 18 E HN 0.617 nan 8.360 nan 0.000 0.452 19 A N 1.677 124.402 122.820 -0.159 0.000 1.883 19 A HA -0.270 4.050 4.320 0.001 0.000 0.217 19 A C 2.073 179.561 177.584 -0.159 0.000 1.186 19 A CA 1.847 53.831 52.037 -0.088 0.000 0.624 19 A CB -0.442 18.578 19.000 0.032 0.000 0.822 19 A HN 0.088 nan 8.150 nan 0.000 0.444 20 K N -0.391 119.801 120.400 -0.348 0.000 2.032 20 K HA -0.116 4.204 4.320 0.001 0.000 0.209 20 K C 2.137 178.657 176.600 -0.133 0.000 1.048 20 K CA 1.360 57.474 56.287 -0.288 0.000 0.927 20 K CB -0.353 31.850 32.500 -0.495 0.000 0.712 20 K HN 0.371 nan 8.250 nan 0.000 0.441 21 A N 0.461 123.206 122.820 -0.125 0.000 1.933 21 A HA -0.102 4.219 4.320 0.001 0.000 0.218 21 A C 2.219 179.813 177.584 0.017 0.000 1.175 21 A CA 1.572 53.583 52.037 -0.043 0.000 0.628 21 A CB -0.565 18.403 19.000 -0.053 0.000 0.814 21 A HN 0.183 nan 8.150 nan 0.000 0.444 22 V N -0.768 119.140 119.914 -0.010 0.000 2.295 22 V HA -0.329 3.792 4.120 0.001 0.000 0.246 22 V C 2.667 178.819 176.094 0.097 0.000 1.049 22 V CA 2.150 64.472 62.300 0.037 0.000 1.024 22 V CB -1.074 30.752 31.823 0.005 0.000 0.648 22 V HN 0.720 nan 8.190 nan 0.000 0.447 23 c N -0.137 118.479 118.600 0.027 0.000 2.429 23 c HA -0.131 4.440 4.570 0.001 0.000 0.277 23 c C 2.660 176.742 174.090 -0.014 0.000 1.262 23 c CA 0.875 57.208 56.329 0.008 0.000 1.733 23 c CB -1.050 41.439 42.510 -0.036 0.000 2.010 23 c HN 0.633 nan 8.230 nan 0.000 0.483 24 E N 0.113 120.292 120.200 -0.035 0.000 2.077 24 E HA -0.230 4.121 4.350 0.001 0.000 0.193 24 E C 1.837 178.431 176.600 -0.010 0.000 0.989 24 E CA 1.292 57.644 56.400 -0.080 0.000 0.800 24 E CB -0.356 29.317 29.700 -0.045 0.000 0.746 24 E HN 0.726 nan 8.360 nan 0.000 0.452 25 F N 2.137 122.055 119.950 -0.054 0.000 2.161 25 F HA -0.184 4.344 4.527 0.001 0.000 0.300 25 F C 1.686 177.473 175.800 -0.022 0.000 1.089 25 F CA 1.490 59.471 58.000 -0.033 0.000 1.282 25 F CB 0.144 39.131 39.000 -0.021 0.000 1.010 25 F HN -0.102 nan 8.300 nan 0.000 0.485 26 E N -0.416 119.859 120.200 0.124 0.000 2.494 26 E HA 0.156 4.506 4.350 0.001 0.000 0.193 26 E C 1.324 177.913 176.600 -0.018 0.000 1.074 26 E CA 0.442 56.885 56.400 0.073 0.000 0.867 26 E CB -0.252 29.593 29.700 0.242 0.000 0.924 26 E HN 0.588 nan 8.360 nan 0.000 0.502 27 G N 0.370 109.115 108.800 -0.092 0.000 2.141 27 G HA2 -0.211 3.749 3.960 0.001 0.000 0.231 27 G HA3 -0.211 3.749 3.960 0.001 0.000 0.231 27 G C 0.340 175.165 174.900 -0.125 0.000 0.984 27 G CA -0.203 44.831 45.100 -0.109 0.000 0.660 27 G HN 0.525 nan 8.290 nan 0.000 0.525 28 G N -1.489 107.202 108.800 -0.181 0.000 3.247 28 G HA2 0.746 4.706 3.960 0.001 0.000 0.199 28 G HA3 0.746 4.706 3.960 0.001 0.000 0.199 28 G C -0.918 173.634 174.900 -0.579 0.000 1.172 28 G CA -0.437 44.498 45.100 -0.275 0.000 0.844 28 G HN 0.473 nan 8.290 nan 0.000 0.619 29 H N -1.152 117.947 119.070 0.048 0.000 3.008 29 H HA 0.332 4.889 4.556 0.001 0.000 0.354 29 H C -0.546 174.825 175.328 0.071 0.000 1.252 29 H CA -0.606 55.480 56.048 0.064 0.000 1.117 29 H CB 1.690 31.510 29.762 0.097 0.000 1.857 29 H HN 0.247 nan 8.280 nan 0.000 0.547 30 L N 1.453 122.789 121.223 0.189 0.000 2.559 30 L HA 0.067 4.408 4.340 0.001 0.000 0.282 30 L C 1.007 178.001 176.870 0.206 0.000 1.232 30 L CA -0.082 54.859 54.840 0.169 0.000 0.885 30 L CB 0.136 42.305 42.059 0.184 0.000 1.131 30 L HN 0.614 nan 8.230 nan 0.000 0.498 31 A N 2.816 125.751 122.820 0.191 0.000 2.462 31 A HA 0.374 4.694 4.320 0.001 0.000 0.243 31 A C 0.595 178.249 177.584 0.118 0.000 1.076 31 A CA -0.199 51.932 52.037 0.157 0.000 0.773 31 A CB 0.134 19.214 19.000 0.134 0.000 1.010 31 A HN 0.776 nan 8.150 nan 0.000 0.493 32 T N -0.110 114.473 114.554 0.047 0.000 2.813 32 T HA 0.179 4.529 4.350 0.001 0.000 0.297 32 T C 0.896 175.626 174.700 0.050 0.000 1.036 32 T CA 0.399 62.534 62.100 0.059 0.000 1.044 32 T CB 0.199 69.078 68.868 0.018 0.000 0.993 32 T HN 0.597 nan 8.240 nan 0.000 0.535 33 Y N 1.708 121.995 120.300 -0.021 0.000 2.151 33 Y HA -0.146 4.405 4.550 0.001 0.000 0.284 33 Y C 2.507 178.368 175.900 -0.066 0.000 1.166 33 Y CA 1.915 59.987 58.100 -0.047 0.000 1.163 33 Y CB -0.267 38.166 38.460 -0.045 0.000 0.974 33 Y HN 0.708 nan 8.280 nan 0.000 0.511 34 K N -0.341 120.117 120.400 0.097 0.000 2.097 34 K HA -0.224 4.096 4.320 0.001 0.000 0.206 34 K C 2.111 178.632 176.600 -0.130 0.000 1.049 34 K CA 1.867 58.155 56.287 0.001 0.000 0.933 34 K CB -0.199 32.314 32.500 0.022 0.000 0.717 34 K HN 0.491 nan 8.250 nan 0.000 0.442 35 Q N 0.439 120.136 119.800 -0.172 0.000 2.079 35 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 35 Q C 2.098 177.978 176.000 -0.201 0.000 0.974 35 Q CA 0.931 56.581 55.803 -0.256 0.000 0.840 35 Q CB -0.074 28.410 28.738 -0.422 0.000 0.898 35 Q HN 0.149 nan 8.270 nan 0.000 0.430 36 L N 1.073 122.177 121.223 -0.198 0.000 2.083 36 L HA -0.196 4.145 4.340 0.001 0.000 0.209 36 L C 2.171 178.903 176.870 -0.231 0.000 1.083 36 L CA 1.892 56.612 54.840 -0.199 0.000 0.752 36 L CB -0.336 41.556 42.059 -0.277 0.000 0.899 36 L HN 0.126 nan 8.230 nan 0.000 0.433 37 E N -0.065 119.925 120.200 -0.350 0.000 2.072 37 E HA -0.154 4.197 4.350 0.001 0.000 0.191 37 E C 2.097 178.617 176.600 -0.134 0.000 0.985 37 E CA 1.512 57.740 56.400 -0.287 0.000 0.801 37 E CB -0.397 29.108 29.700 -0.324 0.000 0.750 37 E HN 0.504 nan 8.360 nan 0.000 0.452 38 A N 1.077 123.826 122.820 -0.118 0.000 1.883 38 A HA -0.082 4.238 4.320 0.001 0.000 0.217 38 A C 2.503 180.062 177.584 -0.041 0.000 1.186 38 A CA 2.415 54.408 52.037 -0.073 0.000 0.624 38 A CB -1.224 17.722 19.000 -0.090 0.000 0.822 38 A HN 0.407 nan 8.150 nan 0.000 0.444 39 A N -0.390 122.401 122.820 -0.048 0.000 1.873 39 A HA -0.241 4.080 4.320 0.001 0.000 0.218 39 A C 2.292 179.956 177.584 0.133 0.000 1.193 39 A CA 1.971 54.008 52.037 -0.000 0.000 0.629 39 A CB -0.600 18.334 19.000 -0.110 0.000 0.826 39 A HN 0.552 nan 8.150 nan 0.000 0.447 40 R N -0.034 120.538 120.500 0.120 0.000 2.091 40 R HA -0.164 4.177 4.340 0.001 0.000 0.238 40 R C 2.057 178.393 176.300 0.059 0.000 1.136 40 R CA 1.876 58.033 56.100 0.096 0.000 0.959 40 R CB -0.276 30.014 30.300 -0.017 0.000 0.856 40 R HN 0.565 nan 8.270 nan 0.000 0.437 41 K N 0.406 120.818 120.400 0.020 0.000 2.211 41 K HA -0.137 4.183 4.320 0.001 0.000 0.204 41 K C 1.692 178.312 176.600 0.034 0.000 1.047 41 K CA 1.537 57.834 56.287 0.017 0.000 0.935 41 K CB -0.152 32.348 32.500 -0.000 0.000 0.728 41 K HN 0.468 nan 8.250 nan 0.000 0.452 42 I N -4.116 116.484 120.570 0.050 0.000 3.889 42 I HA 0.373 4.543 4.170 0.001 0.000 0.332 42 I C 0.567 176.738 176.117 0.091 0.000 1.493 42 I CA -0.095 61.239 61.300 0.056 0.000 1.158 42 I CB 0.721 38.745 38.000 0.040 0.000 1.117 42 I HN 0.136 nan 8.210 nan 0.000 0.411 43 G N 1.331 110.201 108.800 0.117 0.000 2.192 43 G HA2 -0.254 3.706 3.960 0.001 0.000 0.193 43 G HA3 -0.254 3.706 3.960 0.001 0.000 0.193 43 G C -0.129 174.898 174.900 0.211 0.000 0.999 43 G CA -0.406 44.772 45.100 0.129 0.000 0.659 43 G HN 0.353 nan 8.290 nan 0.000 0.503 44 F N 2.915 122.904 119.950 0.066 0.000 2.471 44 F HA 0.675 5.202 4.527 0.001 0.000 0.365 44 F C 0.201 176.069 175.800 0.114 0.000 1.095 44 F CA -0.764 57.291 58.000 0.091 0.000 1.174 44 F CB 0.295 39.337 39.000 0.070 0.000 1.105 44 F HN 0.277 nan 8.300 nan 0.000 0.535 45 H N 4.707 123.567 119.070 -0.351 0.000 2.924 45 H HA 0.677 5.233 4.556 0.001 0.000 0.333 45 H C -1.961 173.132 175.328 -0.391 0.000 0.979 45 H CA -0.668 55.206 56.048 -0.290 0.000 1.326 45 H CB 1.362 31.055 29.762 -0.115 0.000 1.600 45 H HN 0.408 nan 8.280 nan 0.000 0.520 46 V N 4.968 124.593 119.914 -0.483 0.000 2.668 46 V HA 0.116 4.236 4.120 0.001 0.000 0.304 46 V C -0.343 175.580 176.094 -0.285 0.000 1.071 46 V CA -0.927 61.166 62.300 -0.345 0.000 0.894 46 V CB 1.613 33.219 31.823 -0.360 0.000 1.008 46 V HN 0.960 nan 8.190 nan 0.000 0.425 47 c N 5.558 123.992 118.600 -0.276 0.000 2.700 47 c HA 0.782 5.353 4.570 0.001 0.000 0.529 47 c C 0.667 174.514 174.090 -0.405 0.000 1.093 47 c CA 0.194 56.306 56.329 -0.362 0.000 1.320 47 c CB -1.967 40.412 42.510 -0.218 0.000 1.478 47 c HN 0.992 nan 8.230 nan 0.000 0.598 48 A N 2.862 125.446 122.820 -0.394 0.000 2.485 48 A HA 0.705 5.025 4.320 0.001 0.000 0.285 48 A C -0.187 177.463 177.584 0.110 0.000 1.045 48 A CA -0.010 51.965 52.037 -0.103 0.000 0.792 48 A CB 0.331 19.274 19.000 -0.095 0.000 1.307 48 A HN 1.218 nan 8.150 nan 0.000 0.406 49 A N 1.436 124.337 122.820 0.134 0.000 2.488 49 A HA 0.628 4.949 4.320 0.001 0.000 0.249 49 A C 0.709 178.352 177.584 0.098 0.000 1.083 49 A CA 0.682 52.700 52.037 -0.032 0.000 0.768 49 A CB 0.153 18.789 19.000 -0.606 0.000 1.017 49 A HN 2.129 nan 8.150 nan 0.000 0.496 50 G N 0.771 109.657 108.800 0.142 0.000 2.612 50 G HA2 0.508 4.468 3.960 0.001 0.000 0.298 50 G HA3 0.508 4.468 3.960 0.001 0.000 0.298 50 G C -0.915 174.040 174.900 0.092 0.000 1.336 50 G CA -0.867 44.318 45.100 0.143 0.000 0.953 50 G HN 0.735 nan 8.290 nan 0.000 0.482 51 W N 0.385 121.799 121.300 0.190 0.000 2.170 51 W HA 0.503 5.163 4.660 0.000 0.000 0.342 51 W C 0.720 177.386 176.519 0.247 0.000 1.294 51 W CA -0.001 57.476 57.345 0.221 0.000 1.246 51 W CB 0.652 30.284 29.460 0.287 0.000 1.156 51 W HN 0.208 nan 8.180 nan 0.000 0.572 52 M N 2.035 121.953 119.600 0.529 0.000 2.745 52 M HA 0.571 5.051 4.480 0.001 0.000 0.290 52 M C 0.058 176.591 176.300 0.387 0.000 1.262 52 M CA -1.241 54.284 55.300 0.375 0.000 0.795 52 M CB 1.204 33.959 32.600 0.259 0.000 1.758 52 M HN 0.411 nan 8.290 nan 0.000 0.461 53 A N 0.591 123.578 122.820 0.279 0.000 2.555 53 A HA 0.181 4.501 4.320 0.001 0.000 0.233 53 A C 0.432 178.149 177.584 0.222 0.000 1.060 53 A CA 0.567 52.753 52.037 0.248 0.000 0.759 53 A CB -0.268 18.830 19.000 0.163 0.000 0.995 53 A HN 0.900 nan 8.150 nan 0.000 0.506 54 K N 0.304 120.822 120.400 0.197 0.000 3.500 54 K HA -0.233 4.087 4.320 0.001 0.000 0.313 54 K C 0.955 177.549 176.600 -0.010 0.000 1.338 54 K CA 1.150 57.485 56.287 0.081 0.000 0.963 54 K CB -2.136 30.399 32.500 0.058 0.000 1.267 54 K HN 2.480 nan 8.250 nan 0.000 0.448 55 G N 1.205 110.024 108.800 0.032 0.000 2.143 55 G HA2 -0.380 3.580 3.960 0.001 0.000 0.248 55 G HA3 -0.380 3.580 3.960 0.001 0.000 0.248 55 G C 0.051 175.115 174.900 0.275 0.000 0.991 55 G CA 0.627 45.695 45.100 -0.053 0.000 0.689 55 G HN 0.429 nan 8.290 nan 0.000 0.522 56 R N -0.375 120.250 120.500 0.208 0.000 2.679 56 R HA 0.461 4.801 4.340 0.001 0.000 0.268 56 R C -0.011 176.356 176.300 0.112 0.000 1.044 56 R CA 0.124 56.306 56.100 0.137 0.000 1.105 56 R CB 0.487 30.850 30.300 0.105 0.000 0.989 56 R HN 0.112 nan 8.270 nan 0.000 0.447 57 V N 2.710 122.550 119.914 -0.123 0.000 2.680 57 V HA 0.805 4.925 4.120 0.001 0.000 0.309 57 V C 0.436 176.334 176.094 -0.328 0.000 1.052 57 V CA 0.051 62.118 62.300 -0.387 0.000 0.908 57 V CB 1.767 32.991 31.823 -0.999 0.000 1.001 57 V HN 1.064 nan 8.190 nan 0.000 0.431 58 G N 2.839 111.447 108.800 -0.320 0.000 2.428 58 G HA2 0.651 4.612 3.960 0.001 0.000 0.304 58 G HA3 0.651 4.612 3.960 0.001 0.000 0.304 58 G C -1.930 172.849 174.900 -0.202 0.000 1.303 58 G CA -0.229 44.642 45.100 -0.383 0.000 0.825 58 G HN 1.185 nan 8.290 nan 0.000 0.484 59 Y N -2.370 117.685 120.300 -0.407 0.000 2.592 59 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 59 Y C -3.035 172.613 175.900 -0.419 0.000 1.136 59 Y CA -2.696 55.154 58.100 -0.418 0.000 1.042 59 Y CB 1.879 40.197 38.460 -0.237 0.000 1.325 59 Y HN 0.539 nan 8.280 nan 0.000 0.457 60 P HA 0.373 nan 4.420 nan 0.000 0.296 60 P C -0.974 176.129 177.300 -0.328 0.000 1.306 60 P CA -0.066 62.828 63.100 -0.342 0.000 0.818 60 P CB 1.869 33.385 31.700 -0.306 0.000 0.969 61 I N 4.441 124.853 120.570 -0.263 0.000 2.406 61 I HA 0.157 4.328 4.170 0.001 0.000 0.290 61 I C 1.326 177.463 176.117 0.032 0.000 0.999 61 I CA -0.809 60.361 61.300 -0.217 0.000 1.124 61 I CB 1.891 39.817 38.000 -0.124 0.000 1.289 61 I HN 0.122 nan 8.210 nan 0.000 0.441 62 V N 5.091 125.217 119.914 0.352 0.000 2.521 62 V HA 0.136 4.257 4.120 0.001 0.000 0.239 62 V C 0.908 177.093 176.094 0.151 0.000 1.053 62 V CA 0.887 63.319 62.300 0.220 0.000 1.073 62 V CB 0.024 31.956 31.823 0.182 0.000 0.746 62 V HN 0.555 nan 8.190 nan 0.000 0.476 63 K N 2.189 122.694 120.400 0.175 0.000 2.293 63 K HA 0.409 4.730 4.320 0.001 0.000 0.267 63 K C -2.651 174.029 176.600 0.135 0.000 1.010 63 K CA -2.000 54.328 56.287 0.068 0.000 0.875 63 K CB 1.670 34.135 32.500 -0.058 0.000 1.106 63 K HN 0.205 nan 8.250 nan 0.000 0.450 64 P HA 0.332 nan 4.420 nan 0.000 0.274 64 P C -0.045 177.293 177.300 0.063 0.000 1.231 64 P CA -0.110 63.038 63.100 0.080 0.000 0.790 64 P CB 1.243 32.976 31.700 0.054 0.000 0.951 65 G N 1.096 109.932 108.800 0.060 0.000 2.340 65 G HA2 0.330 4.291 3.960 0.001 0.000 0.299 65 G HA3 0.330 4.291 3.960 0.001 0.000 0.299 65 G C -2.765 172.143 174.900 0.012 0.000 1.291 65 G CA -0.667 44.453 45.100 0.032 0.000 0.841 65 G HN 0.247 nan 8.290 nan 0.000 0.500 66 P HA 0.146 nan 4.420 nan 0.000 0.249 66 P C 0.390 177.648 177.300 -0.070 0.000 1.229 66 P CA 0.354 63.426 63.100 -0.046 0.000 0.788 66 P CB 0.268 31.946 31.700 -0.035 0.000 1.072 67 N N -0.844 117.834 118.700 -0.037 0.000 2.230 67 N HA 0.104 4.844 4.740 0.001 0.000 0.202 67 N C -0.174 175.319 175.510 -0.029 0.000 1.119 67 N CA 0.161 53.190 53.050 -0.036 0.000 0.851 67 N CB 0.335 38.814 38.487 -0.013 0.000 0.990 67 N HN 0.098 nan 8.380 nan 0.000 0.497 68 c N -1.817 116.772 118.600 -0.019 0.000 3.141 68 c HA 0.390 4.960 4.570 0.001 0.000 0.422 68 c C 0.866 175.030 174.090 0.123 0.000 0.998 68 c CA 0.055 56.404 56.329 0.034 0.000 1.084 68 c CB 0.323 42.863 42.510 0.050 0.000 1.513 68 c HN 0.595 nan 8.230 nan 0.000 0.616 69 G N 3.050 112.015 108.800 0.275 0.000 2.159 69 G HA2 -0.181 3.780 3.960 0.001 0.000 0.256 69 G HA3 -0.181 3.780 3.960 0.001 0.000 0.256 69 G C 0.458 175.600 174.900 0.405 0.000 0.977 69 G CA 0.358 45.673 45.100 0.358 0.000 0.652 69 G HN 2.049 nan 8.290 nan 0.000 0.531 70 F N -1.435 118.570 119.950 0.092 0.000 3.057 70 F HA -0.114 4.413 4.527 0.001 0.000 0.287 70 F C 2.057 177.883 175.800 0.043 0.000 0.834 70 F CA 2.271 60.310 58.000 0.065 0.000 1.147 70 F CB -1.507 37.533 39.000 0.066 0.000 1.245 70 F HN 1.811 nan 8.300 nan 0.000 0.509 71 G N -1.472 107.414 108.800 0.144 0.000 2.195 71 G HA2 -0.301 3.659 3.960 0.001 0.000 0.246 71 G HA3 -0.301 3.659 3.960 0.001 0.000 0.246 71 G C 0.454 175.406 174.900 0.086 0.000 0.984 71 G CA 0.181 45.339 45.100 0.097 0.000 0.633 71 G HN 0.329 nan 8.290 nan 0.000 0.525 72 K N 0.931 121.392 120.400 0.101 0.000 2.098 72 K HA 0.678 4.998 4.320 0.001 0.000 0.257 72 K C 0.084 176.703 176.600 0.032 0.000 0.999 72 K CA -0.128 56.192 56.287 0.055 0.000 0.924 72 K CB 1.145 33.668 32.500 0.040 0.000 1.028 72 K HN 0.137 nan 8.250 nan 0.000 0.466 73 T N -0.205 114.355 114.554 0.010 0.000 2.940 73 T HA 0.701 5.051 4.350 0.001 0.000 0.288 73 T C 0.103 174.781 174.700 -0.037 0.000 1.033 73 T CA 0.165 62.264 62.100 -0.001 0.000 1.033 73 T CB 1.674 70.550 68.868 0.014 0.000 1.079 73 T HN 0.812 nan 8.240 nan 0.000 0.496 74 G N 1.031 109.794 108.800 -0.061 0.000 2.466 74 G HA2 -0.081 3.879 3.960 0.001 0.000 0.316 74 G HA3 -0.081 3.879 3.960 0.001 0.000 0.316 74 G C -0.970 173.823 174.900 -0.179 0.000 1.270 74 G CA -1.001 44.045 45.100 -0.091 0.000 0.982 74 G HN 0.826 nan 8.290 nan 0.000 0.506 75 I N 1.384 121.838 120.570 -0.193 0.000 2.352 75 I HA 0.236 4.406 4.170 0.001 0.000 0.290 75 I C 0.549 176.491 176.117 -0.290 0.000 1.036 75 I CA -0.670 60.452 61.300 -0.296 0.000 1.336 75 I CB 0.817 38.611 38.000 -0.344 0.000 1.407 75 I HN 0.246 nan 8.210 nan 0.000 0.497 76 I N 5.481 125.711 120.570 -0.566 0.000 2.452 76 I HA 0.058 4.228 4.170 0.001 0.000 0.287 76 I C 0.115 175.952 176.117 -0.467 0.000 1.079 76 I CA 0.142 61.082 61.300 -0.599 0.000 1.387 76 I CB 0.456 37.766 38.000 -1.150 0.000 1.404 76 I HN 0.523 nan 8.210 nan 0.000 0.522 77 D N 6.185 126.469 120.400 -0.193 0.000 2.373 77 D HA 0.167 4.808 4.640 0.001 0.000 0.227 77 D C 0.200 176.546 176.300 0.076 0.000 1.091 77 D CA -0.222 53.730 54.000 -0.080 0.000 0.840 77 D CB 0.635 41.413 40.800 -0.038 0.000 1.060 77 D HN 0.228 nan 8.370 nan 0.000 0.502 78 Y N 2.722 122.898 120.300 -0.207 0.000 2.466 78 Y HA 0.343 4.894 4.550 0.001 0.000 0.272 78 Y C 1.505 177.300 175.900 -0.174 0.000 1.169 78 Y CA 0.114 58.080 58.100 -0.223 0.000 1.285 78 Y CB -0.217 38.005 38.460 -0.397 0.000 1.078 78 Y HN 0.637 nan 8.280 nan 0.000 0.523 79 G N 0.587 109.394 108.800 0.012 0.000 2.746 79 G HA2 -0.237 3.724 3.960 0.001 0.000 0.685 79 G HA3 -0.237 3.724 3.960 0.001 0.000 0.685 79 G C -0.536 174.361 174.900 -0.004 0.000 1.350 79 G CA -0.771 44.321 45.100 -0.014 0.000 0.837 79 G HN 0.120 nan 8.290 nan 0.000 0.564 80 I N 1.924 122.497 120.570 0.005 0.000 2.505 80 I HA 0.130 4.300 4.170 0.001 0.000 0.287 80 I C 1.100 177.249 176.117 0.054 0.000 1.104 80 I CA -0.353 60.968 61.300 0.035 0.000 1.387 80 I CB 0.348 38.354 38.000 0.010 0.000 1.404 80 I HN 0.271 nan 8.210 nan 0.000 0.528 81 R N 5.928 126.501 120.500 0.121 0.000 2.340 81 R HA 0.112 4.452 4.340 0.001 0.000 0.300 81 R C 0.798 177.185 176.300 0.146 0.000 1.069 81 R CA -0.597 55.598 56.100 0.158 0.000 0.984 81 R CB 0.763 31.229 30.300 0.278 0.000 1.003 81 R HN 0.577 nan 8.270 nan 0.000 0.459 82 L N 2.283 123.569 121.223 0.104 0.000 2.056 82 L HA -0.090 4.251 4.340 0.001 0.000 0.207 82 L C 0.595 177.526 176.870 0.101 0.000 1.078 82 L CA 1.690 56.575 54.840 0.076 0.000 0.749 82 L CB -0.296 41.794 42.059 0.052 0.000 0.901 82 L HN 0.535 nan 8.230 nan 0.000 0.433 83 N N 0.195 118.985 118.700 0.149 0.000 2.439 83 N HA 0.044 4.784 4.740 0.001 0.000 0.243 83 N C 0.390 176.074 175.510 0.290 0.000 1.088 83 N CA -0.060 53.092 53.050 0.169 0.000 0.940 83 N CB 0.397 38.969 38.487 0.141 0.000 1.180 83 N HN 0.082 nan 8.380 nan 0.000 0.505 84 R N 1.658 122.275 120.500 0.194 0.000 2.323 84 R HA 0.098 4.438 4.340 0.001 0.000 0.198 84 R C 0.527 176.929 176.300 0.169 0.000 0.988 84 R CA 0.224 56.407 56.100 0.138 0.000 1.041 84 R CB -0.290 29.984 30.300 -0.043 0.000 0.926 84 R HN 0.422 nan 8.270 nan 0.000 0.476 85 S N 0.523 116.342 115.700 0.199 0.000 2.575 85 S HA 0.062 4.532 4.470 0.001 0.000 0.215 85 S C 0.276 175.009 174.600 0.221 0.000 0.966 85 S CA -0.111 58.190 58.200 0.168 0.000 0.911 85 S CB 0.353 63.610 63.200 0.094 0.000 0.780 85 S HN 0.327 nan 8.310 nan 0.000 0.514 86 E N 1.903 122.307 120.200 0.340 0.000 2.442 86 E HA 0.045 4.395 4.350 0.001 0.000 0.262 86 E C -0.070 176.661 176.600 0.219 0.000 1.004 86 E CA 0.482 56.997 56.400 0.192 0.000 0.928 86 E CB 0.431 30.272 29.700 0.234 0.000 0.937 86 E HN 0.235 nan 8.360 nan 0.000 0.446 87 R N 2.795 123.189 120.500 -0.178 0.000 2.295 87 R HA 0.363 4.703 4.340 0.001 0.000 0.324 87 R C -0.870 175.228 176.300 -0.337 0.000 0.968 87 R CA -0.277 55.796 56.100 -0.044 0.000 0.837 87 R CB 0.838 31.126 30.300 -0.021 0.000 1.133 87 R HN 0.501 nan 8.270 nan 0.000 0.450 88 W N 0.402 121.775 121.300 0.122 0.000 3.429 88 W HA 0.308 4.968 4.660 0.000 0.000 0.355 88 W C 0.033 176.659 176.519 0.179 0.000 1.131 88 W CA -0.673 56.598 57.345 -0.123 0.000 1.031 88 W CB 0.720 29.840 29.460 -0.566 0.000 1.534 88 W HN 0.350 nan 8.180 nan 0.000 0.605 89 D N -0.250 120.443 120.400 0.487 0.000 2.446 89 D HA 0.675 5.315 4.640 0.001 0.000 0.288 89 D C -0.793 175.630 176.300 0.205 0.000 1.195 89 D CA -0.127 54.045 54.000 0.287 0.000 1.095 89 D CB 0.237 41.194 40.800 0.260 0.000 1.153 89 D HN 0.325 nan 8.370 nan 0.000 0.568 90 A N -0.686 122.098 122.820 -0.061 0.000 2.520 90 A HA 0.565 4.885 4.320 0.001 0.000 0.298 90 A C -1.921 175.471 177.584 -0.319 0.000 1.051 90 A CA -0.580 51.453 52.037 -0.008 0.000 0.690 90 A CB 0.843 19.857 19.000 0.023 0.000 1.281 90 A HN 0.428 nan 8.150 nan 0.000 0.402 91 Y N 0.568 120.947 120.300 0.132 0.000 2.334 91 Y HA 0.471 5.021 4.550 0.001 0.000 0.336 91 Y C 0.264 176.134 175.900 -0.048 0.000 0.960 91 Y CA -0.296 57.852 58.100 0.081 0.000 1.164 91 Y CB 1.708 40.267 38.460 0.164 0.000 1.155 91 Y HN 0.751 nan 8.280 nan 0.000 0.478 92 c N 3.231 121.696 118.600 -0.224 0.000 2.397 92 c HA 0.420 4.990 4.570 0.001 0.000 0.343 92 c C -0.679 173.290 174.090 -0.203 0.000 1.188 92 c CA -1.086 55.036 56.329 -0.344 0.000 1.992 92 c CB 0.468 42.477 42.510 -0.837 0.000 2.358 92 c HN 0.720 nan 8.230 nan 0.000 0.518 93 Y N 3.166 123.396 120.300 -0.116 0.000 2.341 93 Y HA 0.561 5.112 4.550 0.001 0.000 0.338 93 Y C -0.358 175.577 175.900 0.058 0.000 0.965 93 Y CA -0.617 57.475 58.100 -0.013 0.000 1.108 93 Y CB 0.711 39.185 38.460 0.024 0.000 1.180 93 Y HN 0.733 nan 8.280 nan 0.000 0.458 94 N N 8.455 126.870 118.700 -0.475 0.000 2.594 94 N HA 0.291 5.031 4.740 0.001 0.000 0.280 94 N C -2.645 172.501 175.510 -0.607 0.000 1.156 94 N CA -1.973 50.800 53.050 -0.462 0.000 0.831 94 N CB 2.191 40.670 38.487 -0.013 0.000 1.379 94 N HN 0.383 nan 8.380 nan 0.000 0.536 95 P HA -0.035 nan 4.420 nan 0.000 0.236 95 P C -0.470 176.519 177.300 -0.518 0.000 1.172 95 P CA 0.830 63.553 63.100 -0.628 0.000 0.759 95 P CB 0.124 31.505 31.700 -0.533 0.000 0.843 96 H N 0.000 118.993 119.070 -0.128 0.000 2.539 96 H HA 0.000 4.556 4.556 0.001 0.000 0.296 96 H CA 0.000 56.001 56.048 -0.079 0.000 1.023 96 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496