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 1v54_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 2.145 124.964 122.820 -0.003 0.000 2.346 3 A HA 0.817 5.137 4.320 0.000 0.000 0.255 3 A C -0.285 177.297 177.584 -0.004 0.000 1.113 3 A CA -0.367 51.668 52.037 -0.003 0.000 0.798 3 A CB 0.129 19.127 19.000 -0.003 0.000 1.073 3 A HN 0.761 nan 8.150 nan 0.000 0.502 4 L N -0.077 121.144 121.223 -0.004 0.000 2.334 4 L HA 0.607 4.947 4.340 0.000 0.000 0.276 4 L C 0.487 177.354 176.870 -0.005 0.000 1.014 4 L CA -0.701 54.136 54.840 -0.005 0.000 0.815 4 L CB 1.812 43.868 42.059 -0.005 0.000 1.268 4 L HN 0.793 nan 8.230 nan 0.000 0.428 5 A N 2.438 125.254 122.820 -0.006 0.000 2.327 5 A HA 0.273 4.593 4.320 0.000 0.000 0.283 5 A C -0.073 177.507 177.584 -0.007 0.000 1.127 5 A CA -0.463 51.570 52.037 -0.006 0.000 0.810 5 A CB 0.469 19.465 19.000 -0.007 0.000 1.066 5 A HN 0.744 nan 8.150 nan 0.000 0.492 6 K N 3.353 123.749 120.400 -0.006 0.000 2.395 6 K HA 0.159 4.479 4.320 0.000 0.000 0.283 6 K C -1.790 174.806 176.600 -0.008 0.000 1.068 6 K CA -0.808 55.475 56.287 -0.006 0.000 1.039 6 K CB 0.127 32.624 32.500 -0.005 0.000 0.924 6 K HN 0.625 nan 8.250 nan 0.000 0.468 7 P HA 0.080 nan 4.420 nan 0.000 0.284 7 P C -0.952 176.342 177.300 -0.010 0.000 1.292 7 P CA -0.641 62.452 63.100 -0.011 0.000 0.800 7 P CB 0.673 32.366 31.700 -0.011 0.000 1.188 8 Q N 0.403 120.195 119.800 -0.013 0.000 2.297 8 Q HA 0.157 4.497 4.340 0.000 0.000 0.267 8 Q C 0.429 176.424 176.000 -0.009 0.000 1.006 8 Q CA 0.567 56.364 55.803 -0.011 0.000 0.896 8 Q CB 1.032 29.762 28.738 -0.014 0.000 1.186 8 Q HN 0.456 nan 8.270 nan 0.000 0.392 9 M N 2.066 121.663 119.600 -0.007 0.000 2.304 9 M HA 0.201 4.681 4.480 0.000 0.000 0.281 9 M C 0.185 176.483 176.300 -0.003 0.000 1.014 9 M CA 0.257 55.554 55.300 -0.005 0.000 1.054 9 M CB 0.919 33.516 32.600 -0.004 0.000 1.551 9 M HN 0.220 nan 8.290 nan 0.000 0.548 10 R N 0.296 120.795 120.500 -0.002 0.000 2.664 10 R HA 0.534 4.874 4.340 0.000 0.000 0.286 10 R C 0.570 176.871 176.300 0.002 0.000 0.967 10 R CA -0.112 55.988 56.100 -0.000 0.000 0.933 10 R CB 1.436 31.736 30.300 -0.000 0.000 1.146 10 R HN 0.294 nan 8.270 nan 0.000 0.468 11 G N 2.046 110.849 108.800 0.004 0.000 2.305 11 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 11 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 11 G C 0.588 175.494 174.900 0.011 0.000 1.036 11 G CA 0.291 45.396 45.100 0.008 0.000 0.887 11 G HN 0.567 nan 8.290 nan 0.000 0.505 12 L N -1.394 119.834 121.223 0.009 0.000 2.141 12 L HA 0.011 4.351 4.340 0.000 0.000 0.209 12 L C 2.801 179.685 176.870 0.022 0.000 1.094 12 L CA 1.328 56.174 54.840 0.010 0.000 0.763 12 L CB -0.406 41.655 42.059 0.004 0.000 0.908 12 L HN 0.405 nan 8.230 nan 0.000 0.437 13 L N 0.216 121.452 121.223 0.022 0.000 2.044 13 L HA -0.070 4.270 4.340 0.000 0.000 0.205 13 L C 2.659 179.554 176.870 0.042 0.000 1.075 13 L CA 1.866 56.723 54.840 0.028 0.000 0.747 13 L CB -0.557 41.513 42.059 0.018 0.000 0.903 13 L HN 0.117 nan 8.230 nan 0.000 0.435 14 A N -0.388 122.453 122.820 0.034 0.000 1.933 14 A HA -0.240 4.080 4.320 0.000 0.000 0.218 14 A C 2.529 180.148 177.584 0.057 0.000 1.175 14 A CA 1.750 53.811 52.037 0.040 0.000 0.628 14 A CB -0.681 18.335 19.000 0.027 0.000 0.814 14 A HN 0.505 nan 8.150 nan 0.000 0.444 15 R N -0.385 120.146 120.500 0.052 0.000 2.081 15 R HA -0.159 4.181 4.340 0.000 0.000 0.235 15 R C 2.440 178.807 176.300 0.112 0.000 1.131 15 R CA 1.710 57.846 56.100 0.060 0.000 0.960 15 R CB -0.299 30.017 30.300 0.027 0.000 0.856 15 R HN 0.568 nan 8.270 nan 0.000 0.436 16 R N 0.364 120.938 120.500 0.123 0.000 2.081 16 R HA -0.155 4.185 4.340 0.000 0.000 0.235 16 R C 2.347 178.844 176.300 0.328 0.000 1.131 16 R CA 1.532 57.771 56.100 0.231 0.000 0.960 16 R CB -0.381 30.019 30.300 0.167 0.000 0.856 16 R HN 0.276 nan 8.270 nan 0.000 0.436 17 L N 1.220 122.556 121.223 0.188 0.000 2.017 17 L HA -0.138 4.202 4.340 0.000 0.000 0.208 17 L C 2.423 179.388 176.870 0.157 0.000 1.073 17 L CA 1.777 56.710 54.840 0.156 0.000 0.745 17 L CB -0.484 41.624 42.059 0.082 0.000 0.894 17 L HN 0.115 nan 8.230 nan 0.000 0.432 18 R N -1.475 119.102 120.500 0.128 0.000 2.083 18 R HA -0.241 4.099 4.340 0.000 0.000 0.237 18 R C 2.353 178.717 176.300 0.107 0.000 1.137 18 R CA 2.170 58.326 56.100 0.094 0.000 0.951 18 R CB -0.655 29.691 30.300 0.077 0.000 0.851 18 R HN 0.472 nan 8.270 nan 0.000 0.434 19 F N 0.360 120.310 119.950 -0.000 0.000 2.102 19 F HA -0.238 4.289 4.527 0.000 0.000 0.298 19 F C 1.913 177.637 175.800 -0.127 0.000 1.105 19 F CA 1.921 59.870 58.000 -0.084 0.000 1.239 19 F CB -0.098 38.815 39.000 -0.145 0.000 0.991 19 F HN 0.128 nan 8.300 nan 0.000 0.474 20 H N -0.654 118.419 119.070 0.005 0.000 2.470 20 H HA -0.042 4.514 4.556 0.000 0.000 0.289 20 H C 2.195 177.475 175.328 -0.080 0.000 1.033 20 H CA 1.244 57.242 56.048 -0.083 0.000 1.331 20 H CB 0.022 29.816 29.762 0.052 0.000 1.414 20 H HN 0.195 nan 8.280 nan 0.000 0.545 21 I N -0.069 120.541 120.570 0.066 0.000 2.252 21 I HA -0.185 3.985 4.170 0.000 0.000 0.245 21 I C 2.146 178.271 176.117 0.014 0.000 1.102 21 I CA 0.859 62.184 61.300 0.042 0.000 1.385 21 I CB -0.700 37.321 38.000 0.035 0.000 1.064 21 I HN 0.152 nan 8.210 nan 0.000 0.414 22 V N 1.165 121.046 119.914 -0.056 0.000 2.343 22 V HA -0.186 3.934 4.120 0.000 0.000 0.247 22 V C 2.632 178.696 176.094 -0.050 0.000 1.051 22 V CA 2.017 64.277 62.300 -0.066 0.000 1.036 22 V CB -1.259 30.490 31.823 -0.123 0.000 0.654 22 V HN 0.498 nan 8.190 nan 0.000 0.451 23 G N -0.609 108.065 108.800 -0.211 0.000 2.422 23 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 23 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 23 G C 1.754 176.625 174.900 -0.049 0.000 1.146 23 G CA 0.950 45.929 45.100 -0.202 0.000 0.769 23 G HN 0.601 nan 8.290 nan 0.000 0.547 24 A N 0.392 123.213 122.820 0.002 0.000 1.933 24 A HA 0.066 4.386 4.320 0.000 0.000 0.218 24 A C 2.139 179.761 177.584 0.065 0.000 1.175 24 A CA 1.514 53.569 52.037 0.032 0.000 0.628 24 A CB -0.508 18.519 19.000 0.046 0.000 0.814 24 A HN 0.432 nan 8.150 nan 0.000 0.444 25 F N 0.120 120.045 119.950 -0.042 0.000 2.146 25 F HA -0.176 4.351 4.527 0.000 0.000 0.298 25 F C 2.189 177.979 175.800 -0.016 0.000 1.096 25 F CA 1.846 59.831 58.000 -0.024 0.000 1.275 25 F CB -0.151 38.833 39.000 -0.028 0.000 1.008 25 F HN 0.085 nan 8.300 nan 0.000 0.480 26 M N -0.019 119.623 119.600 0.069 0.000 2.117 26 M HA -0.151 4.329 4.480 0.000 0.000 0.262 26 M C 2.259 178.506 176.300 -0.088 0.000 1.065 26 M CA 1.222 56.505 55.300 -0.028 0.000 1.114 26 M CB -1.557 31.056 32.600 0.022 0.000 1.361 26 M HN 0.082 nan 8.290 nan 0.000 0.408 27 V N -0.180 119.702 119.914 -0.055 0.000 2.515 27 V HA -0.197 3.923 4.120 0.000 0.000 0.250 27 V C 2.431 178.513 176.094 -0.019 0.000 1.058 27 V CA 1.597 63.877 62.300 -0.033 0.000 1.064 27 V CB -0.773 31.031 31.823 -0.032 0.000 0.675 27 V HN 0.434 nan 8.190 nan 0.000 0.461 28 S N -0.006 115.644 115.700 -0.083 0.000 2.368 28 S HA -0.117 4.353 4.470 0.000 0.000 0.224 28 S C 1.868 176.433 174.600 -0.057 0.000 1.029 28 S CA 1.160 59.324 58.200 -0.060 0.000 0.988 28 S CB -0.293 62.821 63.200 -0.143 0.000 0.838 28 S HN 0.352 nan 8.310 nan 0.000 0.462 29 L N 1.701 122.788 121.223 -0.227 0.000 2.017 29 L HA 0.008 4.348 4.340 0.000 0.000 0.208 29 L C 2.547 179.387 176.870 -0.050 0.000 1.073 29 L CA 1.803 56.523 54.840 -0.200 0.000 0.745 29 L CB -1.436 40.442 42.059 -0.301 0.000 0.894 29 L HN 0.392 nan 8.230 nan 0.000 0.432 30 G N -1.966 106.825 108.800 -0.015 0.000 2.422 30 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 30 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 30 G C 1.653 176.624 174.900 0.119 0.000 1.140 30 G CA 0.704 45.826 45.100 0.037 0.000 0.775 30 G HN 0.403 nan 8.290 nan 0.000 0.545 31 F N 1.991 121.949 119.950 0.014 0.000 2.206 31 F HA 0.231 4.758 4.527 0.000 0.000 0.298 31 F C 2.749 178.664 175.800 0.191 0.000 1.090 31 F CA 1.168 59.224 58.000 0.094 0.000 1.323 31 F CB 0.017 39.031 39.000 0.024 0.000 1.028 31 F HN 0.210 nan 8.300 nan 0.000 0.492 32 A N -0.301 122.549 122.820 0.050 0.000 1.883 32 A HA -0.196 4.124 4.320 0.000 0.000 0.217 32 A C 2.183 179.760 177.584 -0.011 0.000 1.186 32 A CA 2.367 54.391 52.037 -0.023 0.000 0.624 32 A CB -1.490 17.514 19.000 0.007 0.000 0.822 32 A HN 0.407 nan 8.150 nan 0.000 0.444 33 T N -1.034 113.531 114.554 0.018 0.000 2.788 33 T HA -0.124 4.226 4.350 0.000 0.000 0.268 33 T C 1.558 176.299 174.700 0.068 0.000 1.044 33 T CA 1.644 63.762 62.100 0.030 0.000 1.139 33 T CB -0.373 68.501 68.868 0.010 0.000 0.867 33 T HN 0.523 nan 8.240 nan 0.000 0.454 34 F N 0.381 120.282 119.950 -0.081 0.000 2.113 34 F HA -0.054 4.473 4.527 0.000 0.000 0.297 34 F C 2.110 177.897 175.800 -0.022 0.000 1.103 34 F CA 0.944 58.921 58.000 -0.039 0.000 1.248 34 F CB -0.537 38.425 39.000 -0.063 0.000 0.999 34 F HN 0.162 nan 8.300 nan 0.000 0.475 35 Y N 1.522 121.650 120.300 -0.288 0.000 2.145 35 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 35 Y C 1.656 177.402 175.900 -0.256 0.000 1.145 35 Y CA 1.812 59.672 58.100 -0.400 0.000 1.148 35 Y CB -0.383 37.775 38.460 -0.504 0.000 0.981 35 Y HN -0.068 nan 8.280 nan 0.000 0.507 36 K N -0.354 120.072 120.400 0.044 0.000 3.077 36 K HA -0.012 4.308 4.320 0.000 0.000 0.269 36 K C -0.162 176.454 176.600 0.028 0.000 0.973 36 K CA 0.466 56.773 56.287 0.035 0.000 1.162 36 K CB -0.443 32.095 32.500 0.063 0.000 1.079 36 K HN 0.446 nan 8.250 nan 0.000 0.456 37 F N -1.949 117.840 119.950 -0.268 0.000 1.992 37 F HA 0.178 4.705 4.527 0.000 0.000 0.291 37 F C 1.321 176.906 175.800 -0.359 0.000 0.983 37 F CA 0.098 57.943 58.000 -0.259 0.000 1.181 37 F CB -0.050 38.818 39.000 -0.220 0.000 1.419 37 F HN -0.090 nan 8.300 nan 0.000 0.616 38 A N 0.095 122.500 122.820 -0.691 0.000 2.169 38 A HA 0.381 4.701 4.320 0.000 0.000 0.212 38 A C 1.206 178.397 177.584 -0.655 0.000 1.153 38 A CA 1.745 53.292 52.037 -0.817 0.000 0.756 38 A CB -0.379 18.027 19.000 -0.990 0.000 0.813 38 A HN 0.283 nan 8.150 nan 0.000 0.471 39 V N -2.326 117.187 119.914 -0.668 0.000 3.442 39 V HA 0.177 4.297 4.120 0.000 0.000 0.205 39 V C 2.576 178.433 176.094 -0.394 0.000 1.320 39 V CA 0.666 62.601 62.300 -0.610 0.000 1.306 39 V CB -0.783 30.390 31.823 -1.083 0.000 1.267 39 V HN 0.362 nan 8.190 nan 0.000 0.538 40 A N 0.220 122.840 122.820 -0.334 0.000 1.835 40 A HA -0.181 4.139 4.320 0.000 0.000 0.215 40 A C 2.036 179.547 177.584 -0.122 0.000 1.199 40 A CA 1.984 53.940 52.037 -0.134 0.000 0.615 40 A CB -0.571 18.416 19.000 -0.022 0.000 0.838 40 A HN 0.478 nan 8.150 nan 0.000 0.444 41 E N -0.195 119.924 120.200 -0.134 0.000 2.077 41 E HA -0.194 4.156 4.350 0.000 0.000 0.193 41 E C 2.007 178.518 176.600 -0.148 0.000 0.989 41 E CA 1.274 57.607 56.400 -0.110 0.000 0.800 41 E CB -0.365 29.284 29.700 -0.085 0.000 0.746 41 E HN 0.643 nan 8.360 nan 0.000 0.452 42 K N 0.776 121.025 120.400 -0.253 0.000 2.044 42 K HA -0.225 4.095 4.320 0.000 0.000 0.210 42 K C 2.262 178.793 176.600 -0.116 0.000 1.049 42 K CA 1.621 57.762 56.287 -0.243 0.000 0.927 42 K CB -0.038 32.260 32.500 -0.336 0.000 0.713 42 K HN -0.115 nan 8.250 nan 0.000 0.443 43 R N 1.052 121.500 120.500 -0.087 0.000 2.066 43 R HA -0.085 4.255 4.340 0.000 0.000 0.232 43 R C 2.073 178.439 176.300 0.111 0.000 1.131 43 R CA 1.777 57.895 56.100 0.029 0.000 0.955 43 R CB 0.024 30.314 30.300 -0.018 0.000 0.851 43 R HN 0.124 nan 8.270 nan 0.000 0.432 44 K N 0.059 120.475 120.400 0.027 0.000 2.057 44 K HA -0.168 4.152 4.320 0.000 0.000 0.207 44 K C 2.085 178.738 176.600 0.089 0.000 1.049 44 K CA 1.640 57.956 56.287 0.049 0.000 0.931 44 K CB -0.113 32.392 32.500 0.008 0.000 0.714 44 K HN 0.108 nan 8.250 nan 0.000 0.440 45 K N 0.703 121.127 120.400 0.040 0.000 2.097 45 K HA -0.081 4.239 4.320 0.000 0.000 0.205 45 K C 2.131 178.761 176.600 0.049 0.000 1.050 45 K CA 1.043 57.349 56.287 0.032 0.000 0.938 45 K CB -0.044 32.445 32.500 -0.019 0.000 0.718 45 K HN 0.124 nan 8.250 nan 0.000 0.442 46 A N 0.286 123.131 122.820 0.041 0.000 1.902 46 A HA -0.174 4.146 4.320 0.000 0.000 0.217 46 A C 1.878 179.443 177.584 -0.032 0.000 1.181 46 A CA 1.334 53.361 52.037 -0.017 0.000 0.623 46 A CB -0.779 18.179 19.000 -0.070 0.000 0.818 46 A HN 0.395 nan 8.150 nan 0.000 0.443 47 Y N -0.374 119.943 120.300 0.028 0.000 2.263 47 Y HA 0.040 4.590 4.550 0.000 0.000 0.292 47 Y C 2.896 178.930 175.900 0.223 0.000 1.130 47 Y CA 0.808 58.975 58.100 0.112 0.000 1.179 47 Y CB -0.453 38.066 38.460 0.099 0.000 0.998 47 Y HN 0.319 nan 8.280 nan 0.000 0.532 48 A N -0.045 122.941 122.820 0.276 0.000 1.930 48 A HA -0.174 4.146 4.320 0.000 0.000 0.217 48 A C 1.820 179.506 177.584 0.171 0.000 1.175 48 A CA 2.012 54.175 52.037 0.211 0.000 0.627 48 A CB -0.624 18.455 19.000 0.130 0.000 0.815 48 A HN 0.323 nan 8.150 nan 0.000 0.443 49 D N -1.203 119.268 120.400 0.117 0.000 2.117 49 D HA -0.100 4.540 4.640 0.000 0.000 0.198 49 D C 1.611 177.944 176.300 0.054 0.000 0.982 49 D CA 1.056 55.096 54.000 0.067 0.000 0.828 49 D CB -0.411 40.408 40.800 0.031 0.000 0.967 49 D HN 0.469 nan 8.370 nan 0.000 0.464 50 F N -0.000 119.868 119.950 -0.137 0.000 2.134 50 F HA -0.216 4.311 4.527 0.000 0.000 0.299 50 F C 1.802 177.430 175.800 -0.286 0.000 1.097 50 F CA 1.410 59.230 58.000 -0.300 0.000 1.264 50 F CB -0.206 38.451 39.000 -0.571 0.000 1.001 50 F HN -0.017 nan 8.300 nan 0.000 0.479 51 Y N -0.593 119.827 120.300 0.200 0.000 2.511 51 Y HA 0.064 4.614 4.550 0.000 0.000 0.279 51 Y C 2.385 178.360 175.900 0.124 0.000 1.157 51 Y CA 0.325 58.526 58.100 0.167 0.000 1.300 51 Y CB -0.350 38.227 38.460 0.194 0.000 1.052 51 Y HN -0.036 nan 8.280 nan 0.000 0.529 52 R N 0.952 121.568 120.500 0.194 0.000 2.094 52 R HA -0.153 4.187 4.340 0.000 0.000 0.239 52 R C 0.412 176.769 176.300 0.096 0.000 1.137 52 R CA 1.944 58.119 56.100 0.126 0.000 0.943 52 R CB -0.035 30.311 30.300 0.076 0.000 0.850 52 R HN 0.189 nan 8.270 nan 0.000 0.433 53 N N -0.437 118.296 118.700 0.055 0.000 2.416 53 N HA -0.018 4.722 4.740 0.000 0.000 0.267 53 N C -1.405 174.115 175.510 0.016 0.000 1.294 53 N CA -0.226 52.838 53.050 0.025 0.000 0.891 53 N CB 0.647 39.127 38.487 -0.011 0.000 1.238 53 N HN 0.169 nan 8.380 nan 0.000 0.508 54 Y N 1.811 122.062 120.300 -0.081 0.000 2.425 54 Y HA 0.158 4.708 4.550 0.000 0.000 0.331 54 Y C -0.043 175.842 175.900 -0.026 0.000 1.157 54 Y CA -0.202 57.820 58.100 -0.130 0.000 1.372 54 Y CB 0.602 38.995 38.460 -0.112 0.000 1.253 54 Y HN -0.042 nan 8.280 nan 0.000 0.536 55 D N 3.751 123.749 120.400 -0.670 0.000 2.461 55 D HA 0.136 4.776 4.640 0.000 0.000 0.240 55 D C 0.584 176.417 176.300 -0.779 0.000 1.094 55 D CA 0.017 53.707 54.000 -0.516 0.000 0.868 55 D CB 1.057 41.699 40.800 -0.264 0.000 1.062 55 D HN 0.690 nan 8.370 nan 0.000 0.530 56 S N 3.491 118.781 115.700 -0.684 0.000 2.382 56 S HA -0.175 4.295 4.470 0.000 0.000 0.228 56 S C 1.856 176.411 174.600 -0.076 0.000 1.027 56 S CA 0.446 58.424 58.200 -0.370 0.000 0.991 56 S CB -0.060 63.115 63.200 -0.041 0.000 0.823 56 S HN 0.427 nan 8.310 nan 0.000 0.469 57 M N 1.790 121.354 119.600 -0.059 0.000 2.156 57 M HA 0.107 4.587 4.480 0.000 0.000 0.264 57 M C 2.310 178.664 176.300 0.090 0.000 1.067 57 M CA 1.454 56.789 55.300 0.058 0.000 1.131 57 M CB -1.027 31.585 32.600 0.021 0.000 1.368 57 M HN 0.467 nan 8.290 nan 0.000 0.416 58 K N 0.092 120.480 120.400 -0.019 0.000 2.057 58 K HA -0.220 4.100 4.320 0.000 0.000 0.207 58 K C 1.678 178.283 176.600 0.008 0.000 1.049 58 K CA 1.849 58.125 56.287 -0.018 0.000 0.931 58 K CB -0.098 32.361 32.500 -0.068 0.000 0.714 58 K HN 0.106 nan 8.250 nan 0.000 0.440 59 D N 0.028 120.427 120.400 -0.001 0.000 2.097 59 D HA -0.210 4.430 4.640 0.000 0.000 0.195 59 D C 1.733 178.135 176.300 0.170 0.000 0.989 59 D CA 1.104 55.163 54.000 0.098 0.000 0.827 59 D CB -0.208 40.710 40.800 0.196 0.000 0.966 59 D HN 0.310 nan 8.370 nan 0.000 0.456 60 F N 0.917 120.928 119.950 0.103 0.000 2.134 60 F HA -0.114 4.413 4.527 0.000 0.000 0.299 60 F C 2.208 178.113 175.800 0.174 0.000 1.097 60 F CA 1.357 59.464 58.000 0.178 0.000 1.264 60 F CB -0.124 38.935 39.000 0.099 0.000 1.001 60 F HN -0.137 nan 8.300 nan 0.000 0.479 61 E N 0.814 120.964 120.200 -0.083 0.000 2.085 61 E HA -0.220 4.130 4.350 0.000 0.000 0.194 61 E C 2.061 178.546 176.600 -0.192 0.000 0.994 61 E CA 1.920 58.207 56.400 -0.187 0.000 0.801 61 E CB -0.278 29.418 29.700 -0.007 0.000 0.743 61 E HN 0.593 nan 8.360 nan 0.000 0.453 62 E N -0.511 119.629 120.200 -0.101 0.000 2.058 62 E HA -0.205 4.145 4.350 0.000 0.000 0.194 62 E C 2.139 178.664 176.600 -0.125 0.000 0.997 62 E CA 1.408 57.758 56.400 -0.083 0.000 0.801 62 E CB -0.189 29.489 29.700 -0.036 0.000 0.746 62 E HN 0.333 nan 8.360 nan 0.000 0.450 63 M N 0.081 119.598 119.600 -0.138 0.000 2.159 63 M HA -0.146 4.334 4.480 0.000 0.000 0.263 63 M C 2.484 178.593 176.300 -0.318 0.000 1.063 63 M CA 1.237 56.402 55.300 -0.224 0.000 1.110 63 M CB -0.206 32.287 32.600 -0.179 0.000 1.374 63 M HN -0.005 nan 8.290 nan 0.000 0.411 64 R N 0.964 121.281 120.500 -0.304 0.000 2.066 64 R HA -0.132 4.208 4.340 0.000 0.000 0.232 64 R C 1.958 178.178 176.300 -0.134 0.000 1.131 64 R CA 1.549 57.534 56.100 -0.192 0.000 0.955 64 R CB 0.011 30.067 30.300 -0.407 0.000 0.851 64 R HN 0.253 nan 8.270 nan 0.000 0.432 65 K N -0.343 119.972 120.400 -0.142 0.000 2.209 65 K HA -0.074 4.246 4.320 0.000 0.000 0.204 65 K C 1.748 178.297 176.600 -0.085 0.000 1.048 65 K CA 1.238 57.472 56.287 -0.089 0.000 0.940 65 K CB 0.021 32.477 32.500 -0.075 0.000 0.729 65 K HN 0.214 nan 8.250 nan 0.000 0.451 66 A N 0.314 123.064 122.820 -0.115 0.000 2.169 66 A HA 0.161 4.481 4.320 0.000 0.000 0.212 66 A C 1.385 178.901 177.584 -0.114 0.000 1.153 66 A CA 0.787 52.759 52.037 -0.109 0.000 0.756 66 A CB -0.312 18.614 19.000 -0.124 0.000 0.813 66 A HN 0.378 nan 8.150 nan 0.000 0.471 67 G N 0.098 108.824 108.800 -0.123 0.000 2.160 67 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 67 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 67 G C 0.726 175.541 174.900 -0.141 0.000 1.022 67 G CA 0.533 45.577 45.100 -0.095 0.000 0.741 67 G HN 1.208 nan 8.290 nan 0.000 0.508 68 I N -3.530 116.858 120.570 -0.302 0.000 2.761 68 I HA 0.390 4.560 4.170 0.000 0.000 0.261 68 I C 1.289 177.216 176.117 -0.315 0.000 1.198 68 I CA -0.053 61.031 61.300 -0.361 0.000 1.482 68 I CB -0.108 37.585 38.000 -0.511 0.000 1.100 68 I HN 0.100 nan 8.210 nan 0.000 0.445 69 F N 1.581 121.540 119.950 0.016 0.000 2.389 69 F HA 0.229 4.756 4.527 0.000 0.000 0.337 69 F C 1.659 177.485 175.800 0.044 0.000 1.112 69 F CA -0.284 57.747 58.000 0.051 0.000 1.192 69 F CB 0.987 40.046 39.000 0.098 0.000 1.185 69 F HN -0.030 nan 8.300 nan 0.000 0.552 70 Q N 0.800 120.778 119.800 0.297 0.000 2.297 70 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 70 Q C 1.651 177.733 176.000 0.138 0.000 0.931 70 Q CA 1.111 57.013 55.803 0.163 0.000 0.885 70 Q CB 0.251 29.066 28.738 0.128 0.000 0.991 70 Q HN 0.783 nan 8.270 nan 0.000 0.498 71 S N -1.177 114.610 115.700 0.145 0.000 2.524 71 S HA 0.449 4.919 4.470 0.000 0.000 0.215 71 S C 0.264 174.916 174.600 0.087 0.000 0.986 71 S CA -0.041 58.206 58.200 0.078 0.000 0.911 71 S CB 1.037 64.250 63.200 0.022 0.000 0.805 71 S HN 0.293 nan 8.310 nan 0.000 0.501 72 A N 1.564 124.484 122.820 0.167 0.000 2.411 72 A HA 0.726 5.046 4.320 0.000 0.000 0.285 72 A C -0.389 177.327 177.584 0.220 0.000 1.129 72 A CA -0.773 51.386 52.037 0.204 0.000 0.736 72 A CB 1.117 20.306 19.000 0.316 0.000 1.186 72 A HN 0.116 nan 8.150 nan 0.000 0.445 73 K N 0.000 120.483 120.400 0.138 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.344 56.287 0.096 0.000 0.838 73 K CB 0.000 32.541 32.500 0.068 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543