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 2dyr_1_I 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 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 2.548 125.366 122.820 -0.003 0.000 2.267 3 A HA 0.868 5.189 4.320 0.000 0.000 0.271 3 A C -0.536 177.046 177.584 -0.003 0.000 1.131 3 A CA -0.303 51.732 52.037 -0.003 0.000 0.818 3 A CB 0.188 19.187 19.000 -0.003 0.000 1.118 3 A HN 0.734 nan 8.150 nan 0.000 0.501 4 L N -0.351 120.870 121.223 -0.004 0.000 2.342 4 L HA 0.621 4.961 4.340 0.000 0.000 0.271 4 L C 0.548 177.416 176.870 -0.005 0.000 1.008 4 L CA -0.691 54.146 54.840 -0.004 0.000 0.818 4 L CB 1.838 43.894 42.059 -0.005 0.000 1.296 4 L HN 0.794 nan 8.230 nan 0.000 0.427 5 A N 2.106 124.923 122.820 -0.005 0.000 2.371 5 A HA 0.243 4.563 4.320 0.000 0.000 0.257 5 A C -0.064 177.517 177.584 -0.006 0.000 1.089 5 A CA -0.337 51.697 52.037 -0.005 0.000 0.794 5 A CB 0.330 19.327 19.000 -0.006 0.000 1.029 5 A HN 0.720 nan 8.150 nan 0.000 0.488 6 K N 3.231 123.628 120.400 -0.005 0.000 2.363 6 K HA 0.213 4.533 4.320 0.000 0.000 0.289 6 K C -1.885 174.711 176.600 -0.007 0.000 1.063 6 K CA -1.038 55.246 56.287 -0.006 0.000 0.967 6 K CB 0.181 32.678 32.500 -0.005 0.000 0.987 6 K HN 0.620 nan 8.250 nan 0.000 0.473 7 P HA 0.049 nan 4.420 nan 0.000 0.276 7 P C -0.867 176.427 177.300 -0.010 0.000 1.261 7 P CA -0.606 62.487 63.100 -0.010 0.000 0.800 7 P CB 0.668 32.361 31.700 -0.012 0.000 1.066 8 Q N 0.655 120.448 119.800 -0.012 0.000 2.289 8 Q HA 0.109 4.449 4.340 0.000 0.000 0.273 8 Q C 0.293 176.287 176.000 -0.010 0.000 1.029 8 Q CA 0.754 56.550 55.803 -0.011 0.000 0.896 8 Q CB 0.783 29.512 28.738 -0.015 0.000 1.182 8 Q HN 0.458 nan 8.270 nan 0.000 0.385 9 M N 2.896 122.491 119.600 -0.007 0.000 2.300 9 M HA 0.193 4.673 4.480 0.000 0.000 0.313 9 M C -0.173 176.125 176.300 -0.004 0.000 0.988 9 M CA 0.218 55.514 55.300 -0.006 0.000 1.012 9 M CB 0.862 33.459 32.600 -0.005 0.000 1.586 9 M HN 0.232 nan 8.290 nan 0.000 0.562 10 R N -0.115 120.383 120.500 -0.003 0.000 2.711 10 R HA 0.653 4.993 4.340 0.000 0.000 0.284 10 R C 0.640 176.940 176.300 0.000 0.000 0.968 10 R CA -0.483 55.616 56.100 -0.001 0.000 0.924 10 R CB 1.062 31.362 30.300 -0.001 0.000 1.162 10 R HN 0.205 nan 8.270 nan 0.000 0.465 11 G N 1.568 110.369 108.800 0.003 0.000 2.283 11 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 11 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 11 G C 0.530 175.434 174.900 0.007 0.000 1.029 11 G CA 0.319 45.422 45.100 0.006 0.000 0.840 11 G HN 0.597 nan 8.290 nan 0.000 0.505 12 L N -1.370 119.855 121.223 0.004 0.000 2.141 12 L HA 0.016 4.356 4.340 0.000 0.000 0.209 12 L C 2.799 179.677 176.870 0.013 0.000 1.094 12 L CA 1.416 56.257 54.840 0.002 0.000 0.763 12 L CB -0.321 41.736 42.059 -0.004 0.000 0.908 12 L HN 0.417 nan 8.230 nan 0.000 0.437 13 L N -0.111 121.122 121.223 0.017 0.000 2.072 13 L HA -0.061 4.279 4.340 0.000 0.000 0.205 13 L C 2.631 179.524 176.870 0.039 0.000 1.079 13 L CA 1.770 56.626 54.840 0.026 0.000 0.752 13 L CB -0.494 41.576 42.059 0.019 0.000 0.906 13 L HN 0.113 nan 8.230 nan 0.000 0.436 14 A N -0.172 122.667 122.820 0.031 0.000 1.902 14 A HA -0.224 4.096 4.320 0.000 0.000 0.217 14 A C 2.505 180.118 177.584 0.049 0.000 1.181 14 A CA 1.671 53.730 52.037 0.036 0.000 0.623 14 A CB -0.721 18.293 19.000 0.024 0.000 0.818 14 A HN 0.475 nan 8.150 nan 0.000 0.443 15 R N 0.230 120.755 120.500 0.042 0.000 2.081 15 R HA -0.141 4.199 4.340 0.000 0.000 0.235 15 R C 2.305 178.654 176.300 0.082 0.000 1.131 15 R CA 1.928 58.056 56.100 0.047 0.000 0.960 15 R CB -0.580 29.730 30.300 0.017 0.000 0.856 15 R HN 0.596 nan 8.270 nan 0.000 0.436 16 R N 0.421 120.971 120.500 0.083 0.000 2.081 16 R HA -0.148 4.192 4.340 0.000 0.000 0.235 16 R C 2.495 178.955 176.300 0.265 0.000 1.131 16 R CA 1.514 57.707 56.100 0.156 0.000 0.960 16 R CB -0.399 29.980 30.300 0.133 0.000 0.856 16 R HN 0.261 nan 8.270 nan 0.000 0.436 17 L N 1.406 122.732 121.223 0.171 0.000 1.994 17 L HA -0.181 4.159 4.340 0.000 0.000 0.208 17 L C 2.629 179.590 176.870 0.151 0.000 1.071 17 L CA 1.957 56.889 54.840 0.153 0.000 0.745 17 L CB -0.640 41.471 42.059 0.085 0.000 0.892 17 L HN 0.140 nan 8.230 nan 0.000 0.431 18 R N -1.218 119.352 120.500 0.116 0.000 2.094 18 R HA -0.284 4.056 4.340 0.000 0.000 0.239 18 R C 2.423 178.780 176.300 0.094 0.000 1.137 18 R CA 2.347 58.497 56.100 0.083 0.000 0.943 18 R CB -0.828 29.512 30.300 0.066 0.000 0.850 18 R HN 0.457 nan 8.270 nan 0.000 0.433 19 F N 0.857 120.788 119.950 -0.031 0.000 2.095 19 F HA -0.235 4.292 4.527 0.000 0.000 0.298 19 F C 1.866 177.587 175.800 -0.131 0.000 1.104 19 F CA 2.310 60.242 58.000 -0.114 0.000 1.232 19 F CB -0.233 38.644 39.000 -0.206 0.000 0.987 19 F HN 0.213 nan 8.300 nan 0.000 0.475 20 H N -1.048 118.128 119.070 0.177 0.000 2.502 20 H HA -0.015 4.541 4.556 0.000 0.000 0.283 20 H C 2.152 177.484 175.328 0.007 0.000 1.015 20 H CA 0.895 56.989 56.048 0.076 0.000 1.298 20 H CB 0.099 29.953 29.762 0.152 0.000 1.411 20 H HN 0.190 nan 8.280 nan 0.000 0.556 21 I N 0.017 120.657 120.570 0.116 0.000 2.286 21 I HA -0.180 3.990 4.170 0.000 0.000 0.245 21 I C 2.117 178.259 176.117 0.042 0.000 1.104 21 I CA 0.857 62.199 61.300 0.070 0.000 1.397 21 I CB -0.616 37.410 38.000 0.045 0.000 1.072 21 I HN 0.146 nan 8.210 nan 0.000 0.417 22 V N 1.114 121.012 119.914 -0.026 0.000 2.343 22 V HA -0.192 3.928 4.120 0.000 0.000 0.247 22 V C 2.633 178.721 176.094 -0.011 0.000 1.051 22 V CA 2.007 64.281 62.300 -0.044 0.000 1.036 22 V CB -1.355 30.387 31.823 -0.135 0.000 0.654 22 V HN 0.497 nan 8.190 nan 0.000 0.451 23 G N -0.556 108.164 108.800 -0.133 0.000 2.422 23 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 23 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 23 G C 1.753 176.660 174.900 0.012 0.000 1.146 23 G CA 0.962 45.995 45.100 -0.113 0.000 0.769 23 G HN 0.603 nan 8.290 nan 0.000 0.547 24 A N 0.397 123.252 122.820 0.059 0.000 1.933 24 A HA 0.067 4.387 4.320 0.000 0.000 0.218 24 A C 2.134 179.773 177.584 0.093 0.000 1.175 24 A CA 1.528 53.606 52.037 0.068 0.000 0.628 24 A CB -0.507 18.537 19.000 0.073 0.000 0.814 24 A HN 0.431 nan 8.150 nan 0.000 0.444 25 F N 0.278 120.215 119.950 -0.022 0.000 2.146 25 F HA -0.179 4.348 4.527 0.000 0.000 0.298 25 F C 2.201 177.997 175.800 -0.006 0.000 1.096 25 F CA 1.888 59.880 58.000 -0.013 0.000 1.275 25 F CB -0.182 38.806 39.000 -0.021 0.000 1.008 25 F HN 0.089 nan 8.300 nan 0.000 0.480 26 M N -0.032 119.571 119.600 0.005 0.000 2.117 26 M HA -0.145 4.335 4.480 0.000 0.000 0.262 26 M C 2.226 178.461 176.300 -0.108 0.000 1.065 26 M CA 1.229 56.473 55.300 -0.094 0.000 1.114 26 M CB -1.530 31.065 32.600 -0.007 0.000 1.361 26 M HN 0.091 nan 8.290 nan 0.000 0.408 27 V N -0.312 119.571 119.914 -0.051 0.000 2.626 27 V HA -0.174 3.946 4.120 0.000 0.000 0.252 27 V C 2.443 178.536 176.094 -0.002 0.000 1.067 27 V CA 1.518 63.805 62.300 -0.021 0.000 1.081 27 V CB -0.773 31.045 31.823 -0.009 0.000 0.686 27 V HN 0.424 nan 8.190 nan 0.000 0.468 28 S N 0.107 115.775 115.700 -0.053 0.000 2.368 28 S HA -0.092 4.378 4.470 0.000 0.000 0.224 28 S C 1.867 176.458 174.600 -0.014 0.000 1.029 28 S CA 1.155 59.343 58.200 -0.019 0.000 0.988 28 S CB -0.263 62.897 63.200 -0.066 0.000 0.838 28 S HN 0.357 nan 8.310 nan 0.000 0.462 29 L N 1.581 122.689 121.223 -0.193 0.000 2.056 29 L HA 0.026 4.366 4.340 0.000 0.000 0.207 29 L C 2.553 179.394 176.870 -0.048 0.000 1.078 29 L CA 1.667 56.396 54.840 -0.185 0.000 0.749 29 L CB -1.377 40.478 42.059 -0.340 0.000 0.901 29 L HN 0.388 nan 8.230 nan 0.000 0.433 30 G N -1.638 107.151 108.800 -0.019 0.000 2.408 30 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 30 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 30 G C 1.647 176.621 174.900 0.123 0.000 1.150 30 G CA 0.722 45.840 45.100 0.031 0.000 0.776 30 G HN 0.402 nan 8.290 nan 0.000 0.542 31 F N 2.177 122.146 119.950 0.032 0.000 2.206 31 F HA 0.221 4.748 4.527 0.000 0.000 0.298 31 F C 2.713 178.642 175.800 0.215 0.000 1.090 31 F CA 1.200 59.276 58.000 0.128 0.000 1.323 31 F CB -0.084 38.952 39.000 0.060 0.000 1.028 31 F HN 0.211 nan 8.300 nan 0.000 0.492 32 A N -0.024 122.836 122.820 0.066 0.000 1.883 32 A HA -0.186 4.134 4.320 0.000 0.000 0.217 32 A C 2.189 179.758 177.584 -0.026 0.000 1.186 32 A CA 2.381 54.403 52.037 -0.026 0.000 0.624 32 A CB -1.503 17.515 19.000 0.031 0.000 0.822 32 A HN 0.436 nan 8.150 nan 0.000 0.444 33 T N -0.791 113.769 114.554 0.010 0.000 2.720 33 T HA -0.160 4.190 4.350 0.000 0.000 0.268 33 T C 1.608 176.335 174.700 0.045 0.000 1.037 33 T CA 1.722 63.831 62.100 0.016 0.000 1.144 33 T CB -0.411 68.458 68.868 0.002 0.000 0.864 33 T HN 0.516 nan 8.240 nan 0.000 0.444 34 F N 0.627 120.525 119.950 -0.088 0.000 2.084 34 F HA -0.094 4.433 4.527 0.000 0.000 0.296 34 F C 2.182 177.999 175.800 0.028 0.000 1.111 34 F CA 1.008 58.992 58.000 -0.026 0.000 1.224 34 F CB -0.642 38.332 39.000 -0.043 0.000 0.991 34 F HN 0.176 nan 8.300 nan 0.000 0.471 35 Y N 1.434 121.503 120.300 -0.385 0.000 2.181 35 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 35 Y C 1.642 177.366 175.900 -0.295 0.000 1.146 35 Y CA 1.819 59.627 58.100 -0.487 0.000 1.164 35 Y CB -0.399 37.663 38.460 -0.662 0.000 0.982 35 Y HN -0.032 nan 8.280 nan 0.000 0.515 36 K N -0.341 120.064 120.400 0.009 0.000 2.836 36 K HA 0.015 4.335 4.320 0.000 0.000 0.236 36 K C -0.113 176.488 176.600 0.002 0.000 1.015 36 K CA 0.439 56.733 56.287 0.012 0.000 1.194 36 K CB -0.384 32.150 32.500 0.057 0.000 1.002 36 K HN 0.480 nan 8.250 nan 0.000 0.479 37 F N -2.168 117.604 119.950 -0.296 0.000 1.992 37 F HA 0.229 4.756 4.527 0.000 0.000 0.291 37 F C 1.355 176.935 175.800 -0.368 0.000 0.983 37 F CA 0.055 57.891 58.000 -0.274 0.000 1.181 37 F CB -0.074 38.786 39.000 -0.233 0.000 1.419 37 F HN -0.113 nan 8.300 nan 0.000 0.616 38 A N 0.239 122.551 122.820 -0.845 0.000 2.169 38 A HA 0.380 4.700 4.320 0.000 0.000 0.212 38 A C 1.305 178.468 177.584 -0.701 0.000 1.153 38 A CA 1.794 53.239 52.037 -0.986 0.000 0.756 38 A CB -0.447 17.941 19.000 -1.020 0.000 0.813 38 A HN 0.307 nan 8.150 nan 0.000 0.471 39 V N -2.299 117.197 119.914 -0.697 0.000 3.279 39 V HA 0.176 4.296 4.120 0.000 0.000 0.213 39 V C 2.592 178.426 176.094 -0.433 0.000 1.335 39 V CA 0.688 62.611 62.300 -0.629 0.000 1.317 39 V CB -0.761 30.430 31.823 -1.052 0.000 1.209 39 V HN 0.373 nan 8.190 nan 0.000 0.525 40 A N 0.187 122.766 122.820 -0.402 0.000 1.835 40 A HA -0.184 4.136 4.320 0.000 0.000 0.215 40 A C 2.033 179.538 177.584 -0.132 0.000 1.199 40 A CA 1.974 53.908 52.037 -0.171 0.000 0.615 40 A CB -0.560 18.409 19.000 -0.053 0.000 0.838 40 A HN 0.475 nan 8.150 nan 0.000 0.444 41 E N -0.279 119.838 120.200 -0.138 0.000 2.110 41 E HA -0.186 4.164 4.350 0.000 0.000 0.193 41 E C 1.998 178.518 176.600 -0.132 0.000 0.988 41 E CA 1.289 57.629 56.400 -0.101 0.000 0.804 41 E CB -0.327 29.334 29.700 -0.067 0.000 0.745 41 E HN 0.676 nan 8.360 nan 0.000 0.458 42 K N 0.803 121.064 120.400 -0.231 0.000 2.063 42 K HA -0.218 4.102 4.320 0.000 0.000 0.208 42 K C 2.261 178.790 176.600 -0.118 0.000 1.048 42 K CA 1.581 57.732 56.287 -0.227 0.000 0.928 42 K CB -0.006 32.298 32.500 -0.327 0.000 0.713 42 K HN -0.125 nan 8.250 nan 0.000 0.442 43 R N 1.029 121.474 120.500 -0.092 0.000 2.073 43 R HA -0.089 4.251 4.340 0.000 0.000 0.234 43 R C 2.004 178.373 176.300 0.115 0.000 1.134 43 R CA 1.822 57.936 56.100 0.024 0.000 0.952 43 R CB 0.020 30.317 30.300 -0.005 0.000 0.850 43 R HN 0.112 nan 8.270 nan 0.000 0.433 44 K N 0.048 120.472 120.400 0.040 0.000 2.057 44 K HA -0.183 4.137 4.320 0.000 0.000 0.207 44 K C 2.111 178.765 176.600 0.090 0.000 1.049 44 K CA 1.748 58.073 56.287 0.064 0.000 0.931 44 K CB -0.114 32.397 32.500 0.018 0.000 0.714 44 K HN 0.105 nan 8.250 nan 0.000 0.440 45 K N 0.773 121.195 120.400 0.037 0.000 2.103 45 K HA -0.070 4.250 4.320 0.000 0.000 0.204 45 K C 2.064 178.684 176.600 0.033 0.000 1.052 45 K CA 1.007 57.311 56.287 0.028 0.000 0.945 45 K CB -0.028 32.465 32.500 -0.012 0.000 0.722 45 K HN 0.126 nan 8.250 nan 0.000 0.443 46 A N 0.197 123.024 122.820 0.012 0.000 1.877 46 A HA -0.165 4.155 4.320 0.000 0.000 0.216 46 A C 1.889 179.419 177.584 -0.090 0.000 1.186 46 A CA 1.351 53.352 52.037 -0.060 0.000 0.620 46 A CB -0.844 18.082 19.000 -0.123 0.000 0.822 46 A HN 0.419 nan 8.150 nan 0.000 0.443 47 Y N -0.309 119.990 120.300 -0.002 0.000 2.220 47 Y HA -0.000 4.550 4.550 0.000 0.000 0.291 47 Y C 2.920 178.929 175.900 0.181 0.000 1.129 47 Y CA 0.958 59.095 58.100 0.062 0.000 1.161 47 Y CB -0.435 38.078 38.460 0.088 0.000 0.997 47 Y HN 0.324 nan 8.280 nan 0.000 0.522 48 A N -0.014 122.965 122.820 0.266 0.000 1.902 48 A HA -0.182 4.138 4.320 0.000 0.000 0.217 48 A C 1.818 179.498 177.584 0.159 0.000 1.181 48 A CA 2.052 54.214 52.037 0.209 0.000 0.623 48 A CB -0.663 18.417 19.000 0.133 0.000 0.818 48 A HN 0.338 nan 8.150 nan 0.000 0.443 49 D N -1.213 119.248 120.400 0.102 0.000 2.117 49 D HA -0.102 4.538 4.640 0.000 0.000 0.198 49 D C 1.604 177.934 176.300 0.050 0.000 0.982 49 D CA 1.095 55.130 54.000 0.058 0.000 0.828 49 D CB -0.415 40.400 40.800 0.024 0.000 0.967 49 D HN 0.479 nan 8.370 nan 0.000 0.464 50 F N 0.038 119.897 119.950 -0.152 0.000 2.102 50 F HA -0.213 4.314 4.527 0.000 0.000 0.298 50 F C 1.877 177.524 175.800 -0.254 0.000 1.105 50 F CA 1.428 59.254 58.000 -0.290 0.000 1.239 50 F CB -0.289 38.373 39.000 -0.565 0.000 0.991 50 F HN -0.016 nan 8.300 nan 0.000 0.474 51 Y N -0.380 120.026 120.300 0.177 0.000 2.544 51 Y HA 0.009 4.559 4.550 0.000 0.000 0.286 51 Y C 2.459 178.416 175.900 0.095 0.000 1.141 51 Y CA 0.492 58.665 58.100 0.122 0.000 1.299 51 Y CB -0.353 38.211 38.460 0.174 0.000 1.030 51 Y HN -0.007 nan 8.280 nan 0.000 0.543 52 R N 1.062 121.671 120.500 0.181 0.000 2.112 52 R HA -0.177 4.163 4.340 0.000 0.000 0.242 52 R C 0.357 176.711 176.300 0.089 0.000 1.137 52 R CA 2.071 58.241 56.100 0.118 0.000 0.944 52 R CB -0.086 30.256 30.300 0.069 0.000 0.857 52 R HN 0.194 nan 8.270 nan 0.000 0.435 53 N N -0.437 118.293 118.700 0.049 0.000 2.480 53 N HA -0.018 4.722 4.740 0.000 0.000 0.281 53 N C -1.448 174.068 175.510 0.011 0.000 1.381 53 N CA -0.253 52.811 53.050 0.023 0.000 0.903 53 N CB 0.709 39.191 38.487 -0.009 0.000 1.274 53 N HN 0.172 nan 8.380 nan 0.000 0.505 54 Y N 1.959 122.205 120.300 -0.091 0.000 2.442 54 Y HA 0.131 4.681 4.550 0.000 0.000 0.330 54 Y C -0.050 175.827 175.900 -0.038 0.000 1.129 54 Y CA -0.222 57.791 58.100 -0.145 0.000 1.365 54 Y CB 0.543 38.949 38.460 -0.089 0.000 1.233 54 Y HN -0.022 nan 8.280 nan 0.000 0.529 55 D N 3.855 123.876 120.400 -0.633 0.000 2.461 55 D HA 0.129 4.769 4.640 0.000 0.000 0.240 55 D C 0.631 176.476 176.300 -0.757 0.000 1.094 55 D CA 0.025 53.721 54.000 -0.506 0.000 0.868 55 D CB 1.042 41.695 40.800 -0.246 0.000 1.062 55 D HN 0.671 nan 8.370 nan 0.000 0.530 56 S N 3.513 118.783 115.700 -0.716 0.000 2.399 56 S HA -0.166 4.304 4.470 0.000 0.000 0.231 56 S C 1.826 176.378 174.600 -0.080 0.000 1.022 56 S CA 0.410 58.371 58.200 -0.399 0.000 0.983 56 S CB -0.074 63.099 63.200 -0.044 0.000 0.803 56 S HN 0.428 nan 8.310 nan 0.000 0.480 57 M N 1.764 121.327 119.600 -0.062 0.000 2.156 57 M HA 0.118 4.598 4.480 0.000 0.000 0.264 57 M C 2.301 178.658 176.300 0.096 0.000 1.067 57 M CA 1.423 56.762 55.300 0.064 0.000 1.131 57 M CB -1.019 31.598 32.600 0.028 0.000 1.368 57 M HN 0.473 nan 8.290 nan 0.000 0.416 58 K N 0.130 120.520 120.400 -0.016 0.000 2.057 58 K HA -0.223 4.097 4.320 0.000 0.000 0.207 58 K C 1.712 178.317 176.600 0.009 0.000 1.049 58 K CA 1.839 58.115 56.287 -0.018 0.000 0.931 58 K CB -0.108 32.350 32.500 -0.071 0.000 0.714 58 K HN 0.101 nan 8.250 nan 0.000 0.440 59 D N 0.082 120.482 120.400 0.000 0.000 2.097 59 D HA -0.212 4.428 4.640 0.000 0.000 0.195 59 D C 1.755 178.163 176.300 0.181 0.000 0.989 59 D CA 1.117 55.175 54.000 0.097 0.000 0.827 59 D CB -0.232 40.670 40.800 0.171 0.000 0.966 59 D HN 0.313 nan 8.370 nan 0.000 0.456 60 F N 0.967 120.980 119.950 0.105 0.000 2.134 60 F HA -0.144 4.383 4.527 0.000 0.000 0.299 60 F C 2.225 178.138 175.800 0.188 0.000 1.097 60 F CA 1.401 59.511 58.000 0.183 0.000 1.264 60 F CB -0.092 38.958 39.000 0.084 0.000 1.001 60 F HN -0.140 nan 8.300 nan 0.000 0.479 61 E N 0.854 120.994 120.200 -0.100 0.000 2.058 61 E HA -0.227 4.123 4.350 0.000 0.000 0.194 61 E C 2.051 178.539 176.600 -0.186 0.000 0.997 61 E CA 1.959 58.234 56.400 -0.208 0.000 0.801 61 E CB -0.301 29.385 29.700 -0.024 0.000 0.746 61 E HN 0.596 nan 8.360 nan 0.000 0.450 62 E N -0.607 119.539 120.200 -0.089 0.000 2.077 62 E HA -0.195 4.155 4.350 0.000 0.000 0.193 62 E C 2.130 178.667 176.600 -0.105 0.000 0.989 62 E CA 1.437 57.795 56.400 -0.071 0.000 0.800 62 E CB -0.163 29.521 29.700 -0.026 0.000 0.746 62 E HN 0.313 nan 8.360 nan 0.000 0.452 63 M N 0.027 119.565 119.600 -0.104 0.000 2.175 63 M HA -0.142 4.338 4.480 0.000 0.000 0.264 63 M C 2.475 178.603 176.300 -0.287 0.000 1.063 63 M CA 1.235 56.415 55.300 -0.199 0.000 1.119 63 M CB -0.200 32.307 32.600 -0.156 0.000 1.377 63 M HN -0.005 nan 8.290 nan 0.000 0.415 64 R N 1.123 121.493 120.500 -0.217 0.000 2.073 64 R HA -0.145 4.195 4.340 0.000 0.000 0.234 64 R C 1.908 178.139 176.300 -0.115 0.000 1.134 64 R CA 1.630 57.650 56.100 -0.133 0.000 0.952 64 R CB -0.039 29.998 30.300 -0.439 0.000 0.850 64 R HN 0.272 nan 8.270 nan 0.000 0.433 65 K N -0.323 119.998 120.400 -0.132 0.000 2.280 65 K HA -0.060 4.260 4.320 0.000 0.000 0.202 65 K C 1.759 178.311 176.600 -0.080 0.000 1.047 65 K CA 1.113 57.349 56.287 -0.085 0.000 0.942 65 K CB 0.051 32.506 32.500 -0.075 0.000 0.739 65 K HN 0.238 nan 8.250 nan 0.000 0.457 66 A N 0.407 123.161 122.820 -0.109 0.000 2.169 66 A HA 0.160 4.480 4.320 0.000 0.000 0.212 66 A C 1.410 178.927 177.584 -0.111 0.000 1.153 66 A CA 0.798 52.771 52.037 -0.106 0.000 0.756 66 A CB -0.263 18.662 19.000 -0.125 0.000 0.813 66 A HN 0.371 nan 8.150 nan 0.000 0.471 67 G N 0.132 108.862 108.800 -0.117 0.000 2.160 67 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 67 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 67 G C 0.749 175.570 174.900 -0.132 0.000 1.022 67 G CA 0.542 45.590 45.100 -0.087 0.000 0.741 67 G HN 1.268 nan 8.290 nan 0.000 0.508 68 I N -3.411 116.985 120.570 -0.292 0.000 2.761 68 I HA 0.415 4.585 4.170 0.000 0.000 0.261 68 I C 1.143 177.084 176.117 -0.294 0.000 1.198 68 I CA -0.098 60.993 61.300 -0.348 0.000 1.482 68 I CB -0.063 37.641 38.000 -0.494 0.000 1.100 68 I HN 0.085 nan 8.210 nan 0.000 0.445 69 F N 1.644 121.606 119.950 0.020 0.000 2.375 69 F HA 0.323 4.850 4.527 0.000 0.000 0.333 69 F C 1.584 177.411 175.800 0.045 0.000 1.104 69 F CA -0.491 57.540 58.000 0.053 0.000 1.149 69 F CB 0.967 40.027 39.000 0.101 0.000 1.190 69 F HN -0.100 nan 8.300 nan 0.000 0.533 70 Q N 0.654 120.623 119.800 0.282 0.000 2.250 70 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 70 Q C 1.963 178.045 176.000 0.137 0.000 0.941 70 Q CA 1.262 57.160 55.803 0.158 0.000 0.872 70 Q CB 0.129 28.939 28.738 0.119 0.000 0.965 70 Q HN 0.792 nan 8.270 nan 0.000 0.480 71 S N -0.718 115.069 115.700 0.146 0.000 2.524 71 S HA 0.331 4.801 4.470 0.000 0.000 0.216 71 S C 0.562 175.214 174.600 0.086 0.000 0.987 71 S CA -0.042 58.206 58.200 0.079 0.000 0.909 71 S CB 0.660 63.873 63.200 0.022 0.000 0.781 71 S HN 0.188 nan 8.310 nan 0.000 0.521 72 A N 1.426 124.342 122.820 0.160 0.000 2.411 72 A HA 0.722 5.042 4.320 0.000 0.000 0.285 72 A C -0.354 177.355 177.584 0.208 0.000 1.129 72 A CA -0.798 51.352 52.037 0.189 0.000 0.736 72 A CB 1.137 20.302 19.000 0.275 0.000 1.186 72 A HN 0.093 nan 8.150 nan 0.000 0.445 73 K N 0.000 120.478 120.400 0.130 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.342 56.287 0.091 0.000 0.838 73 K CB 0.000 32.538 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543