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 2eim_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 0.000 174.699 174.700 -0.002 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 2.118 124.937 122.820 -0.003 0.000 2.386 3 A HA 0.746 5.066 4.320 0.000 0.000 0.246 3 A C -0.221 177.361 177.584 -0.003 0.000 1.089 3 A CA -0.262 51.773 52.037 -0.003 0.000 0.790 3 A CB 0.040 19.039 19.000 -0.003 0.000 1.042 3 A HN 0.751 nan 8.150 nan 0.000 0.497 4 L N 0.826 122.047 121.223 -0.003 0.000 2.307 4 L HA 0.576 4.916 4.340 0.000 0.000 0.284 4 L C 0.630 177.497 176.870 -0.004 0.000 1.023 4 L CA -0.519 54.319 54.840 -0.004 0.000 0.810 4 L CB 1.600 43.657 42.059 -0.004 0.000 1.231 4 L HN 0.804 nan 8.230 nan 0.000 0.423 5 A N 3.166 125.983 122.820 -0.005 0.000 2.316 5 A HA 0.271 4.591 4.320 0.000 0.000 0.284 5 A C -0.017 177.564 177.584 -0.006 0.000 1.115 5 A CA -0.510 51.524 52.037 -0.006 0.000 0.812 5 A CB 0.483 19.479 19.000 -0.006 0.000 1.064 5 A HN 0.733 nan 8.150 nan 0.000 0.489 6 K N 2.675 123.071 120.400 -0.006 0.000 2.395 6 K HA 0.160 4.480 4.320 0.000 0.000 0.283 6 K C -1.747 174.849 176.600 -0.007 0.000 1.068 6 K CA -0.886 55.398 56.287 -0.006 0.000 1.039 6 K CB 0.059 32.556 32.500 -0.005 0.000 0.924 6 K HN 0.634 nan 8.250 nan 0.000 0.468 7 P HA 0.088 nan 4.420 nan 0.000 0.282 7 P C -0.911 176.383 177.300 -0.009 0.000 1.287 7 P CA -0.613 62.481 63.100 -0.010 0.000 0.792 7 P CB 0.633 32.327 31.700 -0.010 0.000 1.163 8 Q N 0.342 120.135 119.800 -0.012 0.000 2.296 8 Q HA 0.196 4.536 4.340 0.000 0.000 0.262 8 Q C 0.454 176.449 176.000 -0.007 0.000 0.981 8 Q CA 0.406 56.203 55.803 -0.010 0.000 0.905 8 Q CB 1.220 29.950 28.738 -0.013 0.000 1.186 8 Q HN 0.461 nan 8.270 nan 0.000 0.399 9 M N 1.948 121.545 119.600 -0.005 0.000 2.449 9 M HA 0.188 4.668 4.480 0.000 0.000 0.262 9 M C 0.367 176.667 176.300 -0.001 0.000 1.152 9 M CA 0.303 55.601 55.300 -0.003 0.000 1.104 9 M CB 0.753 33.352 32.600 -0.003 0.000 1.416 9 M HN 0.239 nan 8.290 nan 0.000 0.519 10 R N 0.397 120.897 120.500 -0.001 0.000 2.573 10 R HA 0.485 4.825 4.340 0.000 0.000 0.272 10 R C 0.765 177.067 176.300 0.003 0.000 1.009 10 R CA 0.074 56.174 56.100 0.001 0.000 1.059 10 R CB 0.683 30.984 30.300 0.001 0.000 1.112 10 R HN 0.315 nan 8.270 nan 0.000 0.517 11 G N 1.705 110.509 108.800 0.006 0.000 2.416 11 G HA2 -0.275 3.685 3.960 0.000 0.000 0.301 11 G HA3 -0.275 3.685 3.960 0.000 0.000 0.301 11 G C 0.651 175.559 174.900 0.014 0.000 0.985 11 G CA 0.405 45.511 45.100 0.010 0.000 0.934 11 G HN 0.553 nan 8.290 nan 0.000 0.513 12 L N -1.446 119.784 121.223 0.012 0.000 2.046 12 L HA -0.067 4.273 4.340 0.000 0.000 0.208 12 L C 2.855 179.742 176.870 0.028 0.000 1.077 12 L CA 1.549 56.398 54.840 0.015 0.000 0.747 12 L CB -0.401 41.664 42.059 0.010 0.000 0.896 12 L HN 0.438 nan 8.230 nan 0.000 0.432 13 L N 0.019 121.257 121.223 0.025 0.000 2.027 13 L HA -0.129 4.211 4.340 0.000 0.000 0.206 13 L C 2.672 179.568 176.870 0.043 0.000 1.074 13 L CA 1.882 56.741 54.840 0.032 0.000 0.745 13 L CB -0.532 41.538 42.059 0.020 0.000 0.898 13 L HN 0.138 nan 8.230 nan 0.000 0.433 14 A N -0.401 122.440 122.820 0.035 0.000 1.940 14 A HA -0.269 4.051 4.320 0.000 0.000 0.219 14 A C 2.492 180.111 177.584 0.057 0.000 1.176 14 A CA 1.916 53.976 52.037 0.039 0.000 0.631 14 A CB -0.687 18.329 19.000 0.026 0.000 0.814 14 A HN 0.525 nan 8.150 nan 0.000 0.446 15 R N -0.452 120.081 120.500 0.055 0.000 2.082 15 R HA -0.176 4.164 4.340 0.000 0.000 0.234 15 R C 2.484 178.860 176.300 0.127 0.000 1.136 15 R CA 1.788 57.929 56.100 0.068 0.000 0.935 15 R CB -0.382 29.939 30.300 0.036 0.000 0.842 15 R HN 0.537 nan 8.270 nan 0.000 0.430 16 R N 0.483 121.064 120.500 0.136 0.000 2.133 16 R HA -0.203 4.137 4.340 0.000 0.000 0.247 16 R C 2.308 178.794 176.300 0.311 0.000 1.151 16 R CA 1.851 58.098 56.100 0.245 0.000 0.971 16 R CB -0.403 30.000 30.300 0.172 0.000 0.866 16 R HN 0.342 nan 8.270 nan 0.000 0.447 17 L N 0.874 122.202 121.223 0.175 0.000 1.988 17 L HA -0.113 4.227 4.340 0.000 0.000 0.207 17 L C 2.482 179.436 176.870 0.140 0.000 1.071 17 L CA 1.686 56.608 54.840 0.135 0.000 0.744 17 L CB -0.413 41.689 42.059 0.072 0.000 0.893 17 L HN 0.071 nan 8.230 nan 0.000 0.433 18 R N -1.350 119.221 120.500 0.118 0.000 2.117 18 R HA -0.244 4.096 4.340 0.000 0.000 0.243 18 R C 2.306 178.677 176.300 0.119 0.000 1.143 18 R CA 2.196 58.352 56.100 0.093 0.000 0.968 18 R CB -0.618 29.728 30.300 0.077 0.000 0.863 18 R HN 0.473 nan 8.270 nan 0.000 0.444 19 F N 0.068 120.031 119.950 0.021 0.000 2.084 19 F HA -0.218 4.309 4.527 0.000 0.000 0.296 19 F C 1.931 177.684 175.800 -0.079 0.000 1.111 19 F CA 1.769 59.741 58.000 -0.046 0.000 1.224 19 F CB -0.051 38.893 39.000 -0.094 0.000 0.991 19 F HN 0.099 nan 8.300 nan 0.000 0.471 20 H N -0.501 118.492 119.070 -0.128 0.000 2.502 20 H HA -0.040 4.516 4.556 0.000 0.000 0.283 20 H C 2.156 177.400 175.328 -0.140 0.000 1.015 20 H CA 1.031 56.949 56.048 -0.216 0.000 1.298 20 H CB 0.040 29.772 29.762 -0.051 0.000 1.411 20 H HN 0.214 nan 8.280 nan 0.000 0.556 21 I N -0.201 120.386 120.570 0.028 0.000 2.233 21 I HA -0.194 3.976 4.170 0.000 0.000 0.243 21 I C 2.149 178.268 176.117 0.004 0.000 1.093 21 I CA 0.895 62.208 61.300 0.021 0.000 1.380 21 I CB -0.612 37.399 38.000 0.019 0.000 1.067 21 I HN 0.154 nan 8.210 nan 0.000 0.413 22 V N 1.084 120.971 119.914 -0.046 0.000 2.295 22 V HA -0.198 3.922 4.120 0.000 0.000 0.246 22 V C 2.630 178.705 176.094 -0.031 0.000 1.049 22 V CA 2.019 64.303 62.300 -0.028 0.000 1.024 22 V CB -1.241 30.546 31.823 -0.060 0.000 0.648 22 V HN 0.508 nan 8.190 nan 0.000 0.447 23 G N -0.677 107.990 108.800 -0.221 0.000 2.450 23 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 23 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 23 G C 1.684 176.530 174.900 -0.091 0.000 1.130 23 G CA 1.108 46.060 45.100 -0.247 0.000 0.760 23 G HN 0.625 nan 8.290 nan 0.000 0.557 24 A N 0.256 123.056 122.820 -0.033 0.000 1.930 24 A HA 0.223 4.543 4.320 0.000 0.000 0.215 24 A C 2.096 179.701 177.584 0.034 0.000 1.176 24 A CA 1.276 53.312 52.037 -0.002 0.000 0.632 24 A CB -0.443 18.563 19.000 0.010 0.000 0.819 24 A HN 0.412 nan 8.150 nan 0.000 0.445 25 F N 0.452 120.368 119.950 -0.057 0.000 2.134 25 F HA -0.215 4.312 4.527 0.000 0.000 0.299 25 F C 2.125 177.912 175.800 -0.022 0.000 1.097 25 F CA 2.005 59.984 58.000 -0.035 0.000 1.264 25 F CB -0.190 38.791 39.000 -0.031 0.000 1.001 25 F HN 0.089 nan 8.300 nan 0.000 0.479 26 M N 0.045 119.648 119.600 0.004 0.000 2.149 26 M HA -0.157 4.323 4.480 0.000 0.000 0.261 26 M C 2.226 178.445 176.300 -0.135 0.000 1.064 26 M CA 1.161 56.403 55.300 -0.096 0.000 1.102 26 M CB -1.535 31.071 32.600 0.010 0.000 1.369 26 M HN 0.123 nan 8.290 nan 0.000 0.408 27 V N -0.414 119.446 119.914 -0.090 0.000 2.667 27 V HA -0.162 3.958 4.120 0.000 0.000 0.252 27 V C 2.356 178.419 176.094 -0.052 0.000 1.065 27 V CA 1.422 63.688 62.300 -0.056 0.000 1.083 27 V CB -0.612 31.182 31.823 -0.047 0.000 0.692 27 V HN 0.427 nan 8.190 nan 0.000 0.468 28 S N 0.084 115.704 115.700 -0.133 0.000 2.383 28 S HA -0.115 4.355 4.470 0.000 0.000 0.227 28 S C 1.849 176.403 174.600 -0.078 0.000 1.026 28 S CA 1.170 59.295 58.200 -0.125 0.000 0.981 28 S CB -0.254 62.837 63.200 -0.182 0.000 0.818 28 S HN 0.362 nan 8.310 nan 0.000 0.472 29 L N 1.624 122.697 121.223 -0.250 0.000 2.072 29 L HA 0.087 4.427 4.340 0.000 0.000 0.205 29 L C 2.486 179.336 176.870 -0.033 0.000 1.079 29 L CA 1.572 56.290 54.840 -0.205 0.000 0.752 29 L CB -1.309 40.524 42.059 -0.376 0.000 0.906 29 L HN 0.380 nan 8.230 nan 0.000 0.436 30 G N -1.780 107.014 108.800 -0.010 0.000 2.443 30 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 30 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 30 G C 1.578 176.565 174.900 0.145 0.000 1.131 30 G CA 0.738 45.868 45.100 0.050 0.000 0.775 30 G HN 0.395 nan 8.290 nan 0.000 0.547 31 F N 2.044 122.004 119.950 0.016 0.000 2.149 31 F HA 0.299 4.826 4.527 0.000 0.000 0.294 31 F C 2.730 178.648 175.800 0.197 0.000 1.095 31 F CA 1.111 59.167 58.000 0.095 0.000 1.276 31 F CB -0.272 38.737 39.000 0.014 0.000 1.023 31 F HN 0.194 nan 8.300 nan 0.000 0.480 32 A N -0.145 122.866 122.820 0.319 0.000 1.873 32 A HA -0.227 4.093 4.320 0.000 0.000 0.218 32 A C 2.216 179.868 177.584 0.113 0.000 1.193 32 A CA 2.532 54.684 52.037 0.192 0.000 0.629 32 A CB -1.581 17.500 19.000 0.136 0.000 0.826 32 A HN 0.446 nan 8.150 nan 0.000 0.447 33 T N -1.050 113.563 114.554 0.098 0.000 2.699 33 T HA -0.170 4.180 4.350 0.000 0.000 0.268 33 T C 1.565 176.329 174.700 0.106 0.000 1.036 33 T CA 1.783 63.930 62.100 0.077 0.000 1.147 33 T CB -0.404 68.492 68.868 0.047 0.000 0.862 33 T HN 0.541 nan 8.240 nan 0.000 0.446 34 F N 0.284 120.216 119.950 -0.029 0.000 2.146 34 F HA -0.074 4.453 4.527 0.000 0.000 0.298 34 F C 2.083 177.879 175.800 -0.008 0.000 1.096 34 F CA 0.959 58.954 58.000 -0.008 0.000 1.275 34 F CB -0.471 38.480 39.000 -0.082 0.000 1.008 34 F HN 0.175 nan 8.300 nan 0.000 0.480 35 Y N 1.494 121.621 120.300 -0.288 0.000 2.145 35 Y HA -0.097 4.453 4.550 0.000 0.000 0.286 35 Y C 1.724 177.466 175.900 -0.262 0.000 1.145 35 Y CA 1.771 59.639 58.100 -0.386 0.000 1.148 35 Y CB -0.451 37.814 38.460 -0.325 0.000 0.981 35 Y HN -0.100 nan 8.280 nan 0.000 0.507 36 K N -0.196 120.222 120.400 0.031 0.000 3.120 36 K HA -0.036 4.284 4.320 0.000 0.000 0.275 36 K C -0.121 176.486 176.600 0.011 0.000 0.914 36 K CA 0.575 56.870 56.287 0.013 0.000 1.125 36 K CB -0.557 31.985 32.500 0.070 0.000 1.053 36 K HN 0.464 nan 8.250 nan 0.000 0.450 37 F N -2.143 117.628 119.950 -0.298 0.000 1.827 37 F HA 0.159 4.686 4.527 0.000 0.000 0.264 37 F C 1.221 176.798 175.800 -0.372 0.000 1.109 37 F CA 0.040 57.871 58.000 -0.282 0.000 1.264 37 F CB -0.057 38.792 39.000 -0.252 0.000 1.648 37 F HN -0.080 nan 8.300 nan 0.000 0.513 38 A N 0.210 122.473 122.820 -0.929 0.000 2.235 38 A HA 0.407 4.727 4.320 0.000 0.000 0.208 38 A C 0.934 178.079 177.584 -0.732 0.000 1.172 38 A CA 1.655 53.096 52.037 -0.993 0.000 0.786 38 A CB -0.385 17.974 19.000 -1.069 0.000 0.804 38 A HN 0.295 nan 8.150 nan 0.000 0.479 39 V N -2.701 116.783 119.914 -0.717 0.000 3.837 39 V HA 0.161 4.281 4.120 0.000 0.000 0.182 39 V C 2.488 178.303 176.094 -0.465 0.000 1.356 39 V CA 0.525 62.430 62.300 -0.658 0.000 1.260 39 V CB -0.822 30.342 31.823 -1.098 0.000 1.287 39 V HN 0.304 nan 8.190 nan 0.000 0.572 40 A N 0.150 122.714 122.820 -0.427 0.000 1.858 40 A HA -0.180 4.140 4.320 0.000 0.000 0.216 40 A C 2.007 179.505 177.584 -0.144 0.000 1.190 40 A CA 2.103 54.027 52.037 -0.189 0.000 0.617 40 A CB -0.457 18.508 19.000 -0.058 0.000 0.827 40 A HN 0.506 nan 8.150 nan 0.000 0.443 41 E N -0.201 119.909 120.200 -0.149 0.000 2.047 41 E HA -0.175 4.175 4.350 0.000 0.000 0.191 41 E C 2.005 178.524 176.600 -0.135 0.000 0.987 41 E CA 1.257 57.597 56.400 -0.100 0.000 0.799 41 E CB -0.419 29.258 29.700 -0.039 0.000 0.752 41 E HN 0.670 nan 8.360 nan 0.000 0.449 42 K N 0.779 121.029 120.400 -0.250 0.000 2.077 42 K HA -0.265 4.055 4.320 0.000 0.000 0.213 42 K C 2.265 178.794 176.600 -0.118 0.000 1.051 42 K CA 1.972 58.113 56.287 -0.242 0.000 0.929 42 K CB -0.059 32.233 32.500 -0.347 0.000 0.715 42 K HN -0.111 nan 8.250 nan 0.000 0.451 43 R N 0.833 121.273 120.500 -0.101 0.000 2.073 43 R HA -0.069 4.271 4.340 0.000 0.000 0.229 43 R C 2.064 178.412 176.300 0.080 0.000 1.120 43 R CA 1.724 57.828 56.100 0.007 0.000 0.967 43 R CB 0.025 30.296 30.300 -0.048 0.000 0.862 43 R HN 0.113 nan 8.270 nan 0.000 0.436 44 K N 0.147 120.551 120.400 0.006 0.000 2.103 44 K HA -0.178 4.142 4.320 0.000 0.000 0.207 44 K C 2.049 178.701 176.600 0.086 0.000 1.048 44 K CA 1.708 58.014 56.287 0.030 0.000 0.930 44 K CB -0.071 32.427 32.500 -0.002 0.000 0.716 44 K HN 0.108 nan 8.250 nan 0.000 0.444 45 K N 0.576 121.008 120.400 0.053 0.000 2.031 45 K HA -0.068 4.252 4.320 0.000 0.000 0.205 45 K C 2.163 178.810 176.600 0.080 0.000 1.049 45 K CA 1.034 57.353 56.287 0.054 0.000 0.939 45 K CB -0.086 32.420 32.500 0.009 0.000 0.717 45 K HN 0.112 nan 8.250 nan 0.000 0.438 46 A N 0.531 123.391 122.820 0.067 0.000 1.892 46 A HA -0.215 4.105 4.320 0.000 0.000 0.218 46 A C 1.981 179.587 177.584 0.037 0.000 1.188 46 A CA 1.633 53.684 52.037 0.025 0.000 0.631 46 A CB -0.999 17.991 19.000 -0.017 0.000 0.822 46 A HN 0.448 nan 8.150 nan 0.000 0.447 47 Y N -0.414 119.917 120.300 0.051 0.000 2.263 47 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 47 Y C 2.894 178.948 175.900 0.257 0.000 1.130 47 Y CA 0.790 58.987 58.100 0.161 0.000 1.179 47 Y CB -0.475 38.060 38.460 0.124 0.000 0.998 47 Y HN 0.340 nan 8.280 nan 0.000 0.532 48 A N 0.101 123.095 122.820 0.289 0.000 1.877 48 A HA -0.184 4.136 4.320 0.000 0.000 0.216 48 A C 1.854 179.548 177.584 0.182 0.000 1.186 48 A CA 2.054 54.217 52.037 0.210 0.000 0.620 48 A CB -0.729 18.350 19.000 0.131 0.000 0.822 48 A HN 0.328 nan 8.150 nan 0.000 0.443 49 D N -1.237 119.246 120.400 0.138 0.000 2.144 49 D HA -0.114 4.526 4.640 0.000 0.000 0.199 49 D C 1.576 177.934 176.300 0.098 0.000 0.984 49 D CA 1.159 55.216 54.000 0.095 0.000 0.834 49 D CB -0.376 40.461 40.800 0.062 0.000 0.955 49 D HN 0.489 nan 8.370 nan 0.000 0.465 50 F N -0.079 119.825 119.950 -0.078 0.000 2.128 50 F HA -0.157 4.370 4.527 0.000 0.000 0.295 50 F C 1.680 177.373 175.800 -0.178 0.000 1.100 50 F CA 1.263 59.135 58.000 -0.213 0.000 1.260 50 F CB -0.292 38.434 39.000 -0.457 0.000 1.009 50 F HN -0.057 nan 8.300 nan 0.000 0.476 51 Y N -0.229 120.129 120.300 0.096 0.000 2.490 51 Y HA 0.103 4.653 4.550 0.000 0.000 0.281 51 Y C 2.342 178.278 175.900 0.060 0.000 1.174 51 Y CA 0.262 58.385 58.100 0.039 0.000 1.295 51 Y CB -0.395 38.135 38.460 0.117 0.000 1.062 51 Y HN 0.014 nan 8.280 nan 0.000 0.522 52 R N 0.979 121.577 120.500 0.163 0.000 2.070 52 R HA -0.095 4.245 4.340 0.000 0.000 0.232 52 R C 0.205 176.551 176.300 0.076 0.000 1.138 52 R CA 1.692 57.858 56.100 0.108 0.000 0.936 52 R CB 0.008 30.351 30.300 0.073 0.000 0.839 52 R HN 0.159 nan 8.270 nan 0.000 0.429 53 N N 0.001 118.722 118.700 0.035 0.000 2.699 53 N HA 0.005 4.745 4.740 0.000 0.000 0.317 53 N C -1.641 173.856 175.510 -0.021 0.000 1.661 53 N CA -0.189 52.864 53.050 0.004 0.000 0.979 53 N CB 0.835 39.310 38.487 -0.019 0.000 1.329 53 N HN 0.199 nan 8.380 nan 0.000 0.497 54 Y N 1.128 121.352 120.300 -0.127 0.000 2.313 54 Y HA 0.279 4.829 4.550 0.000 0.000 0.332 54 Y C -0.354 175.497 175.900 -0.083 0.000 1.071 54 Y CA -0.671 57.306 58.100 -0.205 0.000 1.169 54 Y CB 0.853 39.136 38.460 -0.296 0.000 1.192 54 Y HN -0.011 nan 8.280 nan 0.000 0.487 55 D N 3.745 123.688 120.400 -0.761 0.000 2.427 55 D HA 0.129 4.769 4.640 0.000 0.000 0.226 55 D C 0.637 176.407 176.300 -0.884 0.000 1.076 55 D CA 0.053 53.707 54.000 -0.578 0.000 0.849 55 D CB 1.343 41.949 40.800 -0.322 0.000 1.052 55 D HN 0.750 nan 8.370 nan 0.000 0.515 56 S N 3.675 118.997 115.700 -0.629 0.000 2.368 56 S HA -0.178 4.292 4.470 0.000 0.000 0.225 56 S C 1.899 176.462 174.600 -0.063 0.000 1.030 56 S CA 0.432 58.457 58.200 -0.293 0.000 0.999 56 S CB -0.052 63.188 63.200 0.067 0.000 0.844 56 S HN 0.423 nan 8.310 nan 0.000 0.459 57 M N 1.959 121.529 119.600 -0.050 0.000 2.132 57 M HA 0.068 4.548 4.480 0.000 0.000 0.263 57 M C 2.307 178.650 176.300 0.072 0.000 1.065 57 M CA 1.553 56.891 55.300 0.064 0.000 1.122 57 M CB -1.153 31.461 32.600 0.023 0.000 1.365 57 M HN 0.465 nan 8.290 nan 0.000 0.411 58 K N -0.070 120.298 120.400 -0.052 0.000 2.057 58 K HA -0.216 4.104 4.320 0.000 0.000 0.207 58 K C 1.729 178.301 176.600 -0.046 0.000 1.049 58 K CA 1.793 58.044 56.287 -0.060 0.000 0.931 58 K CB -0.097 32.336 32.500 -0.112 0.000 0.714 58 K HN 0.130 nan 8.250 nan 0.000 0.440 59 D N 0.148 120.507 120.400 -0.068 0.000 2.097 59 D HA -0.206 4.434 4.640 0.000 0.000 0.195 59 D C 1.773 178.136 176.300 0.105 0.000 0.989 59 D CA 1.071 55.090 54.000 0.031 0.000 0.827 59 D CB -0.272 40.600 40.800 0.119 0.000 0.966 59 D HN 0.289 nan 8.370 nan 0.000 0.456 60 F N 1.028 121.032 119.950 0.089 0.000 2.120 60 F HA -0.191 4.336 4.527 0.000 0.000 0.300 60 F C 2.173 178.078 175.800 0.176 0.000 1.095 60 F CA 1.590 59.692 58.000 0.170 0.000 1.249 60 F CB -0.079 38.974 39.000 0.088 0.000 0.995 60 F HN -0.106 nan 8.300 nan 0.000 0.480 61 E N 0.809 120.853 120.200 -0.260 0.000 2.051 61 E HA -0.204 4.146 4.350 0.000 0.000 0.192 61 E C 2.072 178.526 176.600 -0.244 0.000 0.991 61 E CA 1.876 58.100 56.400 -0.294 0.000 0.799 61 E CB -0.330 29.333 29.700 -0.061 0.000 0.748 61 E HN 0.593 nan 8.360 nan 0.000 0.449 62 E N -0.527 119.588 120.200 -0.142 0.000 2.160 62 E HA -0.199 4.151 4.350 0.000 0.000 0.195 62 E C 2.082 178.599 176.600 -0.140 0.000 0.991 62 E CA 1.085 57.421 56.400 -0.107 0.000 0.810 62 E CB -0.160 29.505 29.700 -0.059 0.000 0.742 62 E HN 0.337 nan 8.360 nan 0.000 0.466 63 M N -0.077 119.420 119.600 -0.171 0.000 2.236 63 M HA -0.079 4.401 4.480 0.000 0.000 0.266 63 M C 2.470 178.579 176.300 -0.317 0.000 1.070 63 M CA 0.965 56.122 55.300 -0.238 0.000 1.137 63 M CB -0.012 32.488 32.600 -0.166 0.000 1.378 63 M HN -0.040 nan 8.290 nan 0.000 0.426 64 R N 0.894 121.217 120.500 -0.296 0.000 2.073 64 R HA -0.139 4.201 4.340 0.000 0.000 0.234 64 R C 1.726 177.958 176.300 -0.114 0.000 1.134 64 R CA 1.552 57.562 56.100 -0.149 0.000 0.952 64 R CB 0.014 30.120 30.300 -0.323 0.000 0.850 64 R HN 0.236 nan 8.270 nan 0.000 0.433 65 K N -0.473 119.846 120.400 -0.136 0.000 2.442 65 K HA -0.031 4.289 4.320 0.000 0.000 0.198 65 K C 1.469 178.018 176.600 -0.084 0.000 1.042 65 K CA 0.895 57.130 56.287 -0.086 0.000 0.958 65 K CB 0.217 32.670 32.500 -0.077 0.000 0.766 65 K HN 0.216 nan 8.250 nan 0.000 0.474 66 A N 0.366 123.116 122.820 -0.117 0.000 2.267 66 A HA 0.240 4.560 4.320 0.000 0.000 0.213 66 A C 1.329 178.844 177.584 -0.115 0.000 1.192 66 A CA 0.522 52.491 52.037 -0.112 0.000 0.851 66 A CB -0.061 18.859 19.000 -0.132 0.000 0.881 66 A HN 0.312 nan 8.150 nan 0.000 0.494 67 G N 0.546 109.275 108.800 -0.118 0.000 2.221 67 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 67 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 67 G C 0.742 175.567 174.900 -0.126 0.000 1.041 67 G CA 0.595 45.644 45.100 -0.084 0.000 0.807 67 G HN 1.217 nan 8.290 nan 0.000 0.502 68 I N -3.749 116.650 120.570 -0.284 0.000 2.761 68 I HA 0.379 4.549 4.170 0.000 0.000 0.261 68 I C 1.440 177.402 176.117 -0.259 0.000 1.198 68 I CA -0.157 60.947 61.300 -0.326 0.000 1.482 68 I CB -0.108 37.590 38.000 -0.503 0.000 1.100 68 I HN 0.104 nan 8.210 nan 0.000 0.445 69 F N 1.522 121.489 119.950 0.028 0.000 2.410 69 F HA 0.176 4.703 4.527 0.000 0.000 0.334 69 F C 1.691 177.521 175.800 0.049 0.000 1.134 69 F CA -0.101 57.935 58.000 0.060 0.000 1.227 69 F CB 0.790 39.858 39.000 0.112 0.000 1.194 69 F HN -0.029 nan 8.300 nan 0.000 0.571 70 Q N 0.477 120.459 119.800 0.303 0.000 2.390 70 Q HA -0.049 4.291 4.340 0.000 0.000 0.216 70 Q C 1.502 177.583 176.000 0.136 0.000 0.916 70 Q CA 0.805 56.707 55.803 0.165 0.000 0.911 70 Q CB 0.310 29.125 28.738 0.128 0.000 1.035 70 Q HN 0.735 nan 8.270 nan 0.000 0.541 71 S N -1.113 114.668 115.700 0.134 0.000 2.572 71 S HA 0.552 5.022 4.470 0.000 0.000 0.228 71 S C 0.049 174.694 174.600 0.074 0.000 0.963 71 S CA -0.042 58.199 58.200 0.069 0.000 0.939 71 S CB 1.218 64.427 63.200 0.015 0.000 0.804 71 S HN 0.269 nan 8.310 nan 0.000 0.480 72 A N 1.378 124.293 122.820 0.158 0.000 2.741 72 A HA 0.581 4.901 4.320 0.000 0.000 0.298 72 A C -0.288 177.435 177.584 0.231 0.000 1.153 72 A CA -0.781 51.375 52.037 0.198 0.000 0.816 72 A CB 0.765 19.937 19.000 0.287 0.000 1.396 72 A HN 0.116 nan 8.150 nan 0.000 0.407 73 K N 0.000 120.487 120.400 0.145 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.351 56.287 0.107 0.000 0.838 73 K CB 0.000 32.544 32.500 0.073 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543