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 2dys_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 62.098 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 2.021 124.839 122.820 -0.003 0.000 2.346 3 A HA 0.778 5.098 4.320 0.000 0.000 0.252 3 A C -0.185 177.397 177.584 -0.004 0.000 1.089 3 A CA -0.419 51.616 52.037 -0.003 0.000 0.797 3 A CB 0.050 19.048 19.000 -0.003 0.000 1.047 3 A HN 0.762 nan 8.150 nan 0.000 0.494 4 L N 0.892 122.113 121.223 -0.004 0.000 2.309 4 L HA 0.581 4.921 4.340 0.000 0.000 0.282 4 L C 0.690 177.557 176.870 -0.005 0.000 1.036 4 L CA -0.542 54.295 54.840 -0.005 0.000 0.806 4 L CB 1.564 43.620 42.059 -0.005 0.000 1.220 4 L HN 0.798 nan 8.230 nan 0.000 0.429 5 A N 2.966 125.783 122.820 -0.006 0.000 2.340 5 A HA 0.253 4.573 4.320 0.000 0.000 0.268 5 A C -0.010 177.571 177.584 -0.006 0.000 1.100 5 A CA -0.461 51.573 52.037 -0.006 0.000 0.803 5 A CB 0.421 19.417 19.000 -0.006 0.000 1.043 5 A HN 0.743 nan 8.150 nan 0.000 0.488 6 K N 2.534 122.931 120.400 -0.006 0.000 2.419 6 K HA 0.187 4.507 4.320 0.000 0.000 0.282 6 K C -1.797 174.799 176.600 -0.007 0.000 1.056 6 K CA -0.870 55.413 56.287 -0.006 0.000 1.035 6 K CB 0.165 32.662 32.500 -0.005 0.000 0.921 6 K HN 0.650 nan 8.250 nan 0.000 0.472 7 P HA 0.107 nan 4.420 nan 0.000 0.284 7 P C -1.011 176.284 177.300 -0.009 0.000 1.292 7 P CA -0.652 62.442 63.100 -0.010 0.000 0.800 7 P CB 0.694 32.387 31.700 -0.011 0.000 1.188 8 Q N 0.385 120.179 119.800 -0.011 0.000 2.296 8 Q HA 0.207 4.547 4.340 0.000 0.000 0.262 8 Q C 0.385 176.381 176.000 -0.008 0.000 0.981 8 Q CA 0.351 56.148 55.803 -0.010 0.000 0.905 8 Q CB 1.216 29.947 28.738 -0.012 0.000 1.186 8 Q HN 0.454 nan 8.270 nan 0.000 0.399 9 M N 1.977 121.573 119.600 -0.005 0.000 2.304 9 M HA 0.207 4.687 4.480 0.000 0.000 0.281 9 M C 0.254 176.553 176.300 -0.002 0.000 1.014 9 M CA 0.266 55.564 55.300 -0.004 0.000 1.054 9 M CB 0.864 33.462 32.600 -0.003 0.000 1.551 9 M HN 0.202 nan 8.290 nan 0.000 0.548 10 R N 0.319 120.819 120.500 -0.001 0.000 2.668 10 R HA 0.534 4.874 4.340 0.000 0.000 0.279 10 R C 0.637 176.939 176.300 0.003 0.000 0.976 10 R CA -0.140 55.961 56.100 0.001 0.000 0.978 10 R CB 1.219 31.519 30.300 0.001 0.000 1.133 10 R HN 0.288 nan 8.270 nan 0.000 0.484 11 G N 1.944 110.747 108.800 0.005 0.000 2.356 11 G HA2 -0.264 3.696 3.960 0.000 0.000 0.296 11 G HA3 -0.264 3.696 3.960 0.000 0.000 0.296 11 G C 0.575 175.483 174.900 0.013 0.000 1.022 11 G CA 0.342 45.448 45.100 0.010 0.000 0.961 11 G HN 0.553 nan 8.290 nan 0.000 0.510 12 L N -1.407 119.823 121.223 0.011 0.000 2.109 12 L HA 0.021 4.361 4.340 0.000 0.000 0.207 12 L C 2.807 179.692 176.870 0.025 0.000 1.086 12 L CA 1.216 56.064 54.840 0.013 0.000 0.760 12 L CB -0.413 41.650 42.059 0.006 0.000 0.910 12 L HN 0.405 nan 8.230 nan 0.000 0.437 13 L N 0.301 121.538 121.223 0.024 0.000 2.027 13 L HA -0.092 4.248 4.340 0.000 0.000 0.206 13 L C 2.648 179.545 176.870 0.045 0.000 1.074 13 L CA 1.919 56.778 54.840 0.032 0.000 0.745 13 L CB -0.578 41.493 42.059 0.021 0.000 0.898 13 L HN 0.130 nan 8.230 nan 0.000 0.433 14 A N -0.527 122.314 122.820 0.036 0.000 1.930 14 A HA -0.229 4.091 4.320 0.000 0.000 0.217 14 A C 2.509 180.127 177.584 0.056 0.000 1.175 14 A CA 1.675 53.737 52.037 0.041 0.000 0.627 14 A CB -0.642 18.374 19.000 0.027 0.000 0.815 14 A HN 0.502 nan 8.150 nan 0.000 0.443 15 R N -0.372 120.159 120.500 0.051 0.000 2.081 15 R HA -0.140 4.200 4.340 0.000 0.000 0.235 15 R C 2.431 178.796 176.300 0.108 0.000 1.131 15 R CA 1.652 57.788 56.100 0.059 0.000 0.960 15 R CB -0.292 30.026 30.300 0.029 0.000 0.856 15 R HN 0.551 nan 8.270 nan 0.000 0.436 16 R N 0.352 120.924 120.500 0.120 0.000 2.081 16 R HA -0.152 4.188 4.340 0.000 0.000 0.235 16 R C 2.284 178.772 176.300 0.314 0.000 1.131 16 R CA 1.495 57.727 56.100 0.221 0.000 0.960 16 R CB -0.344 30.062 30.300 0.177 0.000 0.856 16 R HN 0.283 nan 8.270 nan 0.000 0.436 17 L N 1.195 122.529 121.223 0.185 0.000 1.994 17 L HA -0.133 4.207 4.340 0.000 0.000 0.208 17 L C 2.408 179.364 176.870 0.143 0.000 1.071 17 L CA 1.760 56.691 54.840 0.153 0.000 0.745 17 L CB -0.460 41.648 42.059 0.082 0.000 0.892 17 L HN 0.096 nan 8.230 nan 0.000 0.431 18 R N -1.458 119.110 120.500 0.113 0.000 2.103 18 R HA -0.245 4.095 4.340 0.000 0.000 0.242 18 R C 2.330 178.678 176.300 0.080 0.000 1.142 18 R CA 2.185 58.332 56.100 0.078 0.000 0.960 18 R CB -0.687 29.652 30.300 0.064 0.000 0.858 18 R HN 0.452 nan 8.270 nan 0.000 0.439 19 F N 0.385 120.324 119.950 -0.019 0.000 2.075 19 F HA -0.250 4.277 4.527 0.000 0.000 0.297 19 F C 2.015 177.724 175.800 -0.151 0.000 1.113 19 F CA 1.965 59.901 58.000 -0.106 0.000 1.218 19 F CB -0.117 38.776 39.000 -0.178 0.000 0.984 19 F HN 0.118 nan 8.300 nan 0.000 0.472 20 H N -0.636 118.418 119.070 -0.027 0.000 2.428 20 H HA -0.072 4.484 4.556 0.000 0.000 0.296 20 H C 2.251 177.520 175.328 -0.099 0.000 1.062 20 H CA 1.328 57.314 56.048 -0.102 0.000 1.350 20 H CB -0.042 29.743 29.762 0.039 0.000 1.403 20 H HN 0.188 nan 8.280 nan 0.000 0.533 21 I N -0.010 120.590 120.570 0.050 0.000 2.226 21 I HA -0.211 3.959 4.170 0.000 0.000 0.245 21 I C 2.195 178.311 176.117 -0.003 0.000 1.100 21 I CA 0.936 62.254 61.300 0.030 0.000 1.374 21 I CB -0.705 37.310 38.000 0.024 0.000 1.057 21 I HN 0.166 nan 8.210 nan 0.000 0.413 22 V N 1.061 120.927 119.914 -0.080 0.000 2.343 22 V HA -0.198 3.922 4.120 0.000 0.000 0.247 22 V C 2.623 178.679 176.094 -0.063 0.000 1.051 22 V CA 2.042 64.289 62.300 -0.089 0.000 1.036 22 V CB -1.166 30.563 31.823 -0.156 0.000 0.654 22 V HN 0.500 nan 8.190 nan 0.000 0.451 23 G N -0.564 108.101 108.800 -0.225 0.000 2.421 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 23 G C 1.789 176.663 174.900 -0.044 0.000 1.171 23 G CA 1.046 46.028 45.100 -0.196 0.000 0.775 23 G HN 0.616 nan 8.290 nan 0.000 0.543 24 A N 0.363 123.180 122.820 -0.004 0.000 1.940 24 A HA -0.006 4.314 4.320 0.000 0.000 0.219 24 A C 2.179 179.800 177.584 0.062 0.000 1.176 24 A CA 1.717 53.770 52.037 0.026 0.000 0.631 24 A CB -0.561 18.463 19.000 0.039 0.000 0.814 24 A HN 0.463 nan 8.150 nan 0.000 0.446 25 F N 0.222 120.144 119.950 -0.047 0.000 2.102 25 F HA -0.199 4.328 4.527 0.000 0.000 0.298 25 F C 2.260 178.049 175.800 -0.018 0.000 1.105 25 F CA 2.012 59.995 58.000 -0.028 0.000 1.239 25 F CB -0.203 38.778 39.000 -0.032 0.000 0.991 25 F HN 0.096 nan 8.300 nan 0.000 0.474 26 M N 0.148 119.804 119.600 0.094 0.000 2.080 26 M HA -0.185 4.295 4.480 0.000 0.000 0.260 26 M C 2.260 178.509 176.300 -0.084 0.000 1.068 26 M CA 1.378 56.669 55.300 -0.015 0.000 1.109 26 M CB -1.666 30.956 32.600 0.036 0.000 1.342 26 M HN 0.111 nan 8.290 nan 0.000 0.405 27 V N -0.051 119.833 119.914 -0.049 0.000 2.407 27 V HA -0.240 3.880 4.120 0.000 0.000 0.248 27 V C 2.518 178.599 176.094 -0.021 0.000 1.055 27 V CA 1.875 64.157 62.300 -0.031 0.000 1.049 27 V CB -0.954 30.849 31.823 -0.033 0.000 0.662 27 V HN 0.441 nan 8.190 nan 0.000 0.455 28 S N -0.018 115.631 115.700 -0.086 0.000 2.359 28 S HA -0.179 4.291 4.470 0.000 0.000 0.224 28 S C 1.884 176.453 174.600 -0.052 0.000 1.035 28 S CA 1.499 59.656 58.200 -0.072 0.000 1.018 28 S CB -0.386 62.718 63.200 -0.161 0.000 0.876 28 S HN 0.357 nan 8.310 nan 0.000 0.448 29 L N 1.550 122.640 121.223 -0.221 0.000 2.017 29 L HA -0.007 4.333 4.340 0.000 0.000 0.208 29 L C 2.557 179.403 176.870 -0.040 0.000 1.073 29 L CA 1.849 56.575 54.840 -0.190 0.000 0.745 29 L CB -1.446 40.433 42.059 -0.300 0.000 0.894 29 L HN 0.387 nan 8.230 nan 0.000 0.432 30 G N -1.721 107.074 108.800 -0.008 0.000 2.418 30 G HA2 -0.352 3.608 3.960 0.000 0.000 0.217 30 G HA3 -0.352 3.608 3.960 0.000 0.000 0.217 30 G C 1.673 176.648 174.900 0.124 0.000 1.158 30 G CA 0.824 45.950 45.100 0.043 0.000 0.771 30 G HN 0.403 nan 8.290 nan 0.000 0.545 31 F N 2.221 122.177 119.950 0.009 0.000 2.146 31 F HA 0.133 4.660 4.527 0.000 0.000 0.298 31 F C 2.783 178.694 175.800 0.185 0.000 1.096 31 F CA 1.311 59.359 58.000 0.081 0.000 1.275 31 F CB -0.077 38.926 39.000 0.005 0.000 1.008 31 F HN 0.229 nan 8.300 nan 0.000 0.480 32 A N -0.209 122.671 122.820 0.101 0.000 1.865 32 A HA -0.205 4.115 4.320 0.000 0.000 0.217 32 A C 2.196 179.787 177.584 0.012 0.000 1.191 32 A CA 2.418 54.466 52.037 0.019 0.000 0.623 32 A CB -1.520 17.500 19.000 0.033 0.000 0.826 32 A HN 0.422 nan 8.150 nan 0.000 0.444 33 T N -0.791 113.782 114.554 0.032 0.000 2.665 33 T HA -0.186 4.164 4.350 0.000 0.000 0.268 33 T C 1.596 176.334 174.700 0.064 0.000 1.035 33 T CA 1.825 63.944 62.100 0.032 0.000 1.151 33 T CB -0.446 68.428 68.868 0.011 0.000 0.862 33 T HN 0.535 nan 8.240 nan 0.000 0.438 34 F N 0.415 120.322 119.950 -0.071 0.000 2.075 34 F HA -0.137 4.390 4.527 0.000 0.000 0.297 34 F C 2.188 177.981 175.800 -0.012 0.000 1.113 34 F CA 1.185 59.169 58.000 -0.027 0.000 1.218 34 F CB -0.567 38.402 39.000 -0.050 0.000 0.984 34 F HN 0.160 nan 8.300 nan 0.000 0.472 35 Y N 1.535 121.692 120.300 -0.238 0.000 2.128 35 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 35 Y C 1.670 177.417 175.900 -0.256 0.000 1.154 35 Y CA 1.888 59.765 58.100 -0.373 0.000 1.149 35 Y CB -0.428 37.754 38.460 -0.463 0.000 0.976 35 Y HN -0.037 nan 8.280 nan 0.000 0.505 36 K N -0.463 119.946 120.400 0.014 0.000 3.077 36 K HA -0.001 4.319 4.320 0.000 0.000 0.269 36 K C -0.148 176.459 176.600 0.011 0.000 0.973 36 K CA 0.449 56.739 56.287 0.005 0.000 1.162 36 K CB -0.460 32.073 32.500 0.054 0.000 1.079 36 K HN 0.446 nan 8.250 nan 0.000 0.456 37 F N -1.991 117.785 119.950 -0.289 0.000 1.992 37 F HA 0.179 4.706 4.527 0.000 0.000 0.291 37 F C 1.313 176.889 175.800 -0.373 0.000 0.983 37 F CA 0.095 57.932 58.000 -0.271 0.000 1.181 37 F CB -0.054 38.808 39.000 -0.230 0.000 1.419 37 F HN -0.084 nan 8.300 nan 0.000 0.616 38 A N 0.107 122.513 122.820 -0.690 0.000 2.169 38 A HA 0.381 4.701 4.320 0.000 0.000 0.212 38 A C 1.223 178.407 177.584 -0.667 0.000 1.153 38 A CA 1.784 53.321 52.037 -0.835 0.000 0.756 38 A CB -0.366 17.969 19.000 -1.109 0.000 0.813 38 A HN 0.289 nan 8.150 nan 0.000 0.471 39 V N -2.379 117.126 119.914 -0.681 0.000 3.442 39 V HA 0.175 4.295 4.120 0.000 0.000 0.205 39 V C 2.568 178.409 176.094 -0.422 0.000 1.320 39 V CA 0.643 62.567 62.300 -0.627 0.000 1.306 39 V CB -0.776 30.382 31.823 -1.109 0.000 1.267 39 V HN 0.366 nan 8.190 nan 0.000 0.538 40 A N 0.304 122.896 122.820 -0.379 0.000 1.841 40 A HA -0.196 4.124 4.320 0.000 0.000 0.216 40 A C 2.019 179.518 177.584 -0.141 0.000 1.199 40 A CA 2.074 54.010 52.037 -0.169 0.000 0.621 40 A CB -0.605 18.356 19.000 -0.064 0.000 0.835 40 A HN 0.486 nan 8.150 nan 0.000 0.445 41 E N -0.194 119.916 120.200 -0.151 0.000 2.085 41 E HA -0.202 4.148 4.350 0.000 0.000 0.194 41 E C 1.989 178.493 176.600 -0.161 0.000 0.994 41 E CA 1.388 57.714 56.400 -0.123 0.000 0.801 41 E CB -0.399 29.243 29.700 -0.096 0.000 0.743 41 E HN 0.671 nan 8.360 nan 0.000 0.453 42 K N 0.709 120.948 120.400 -0.267 0.000 2.020 42 K HA -0.241 4.079 4.320 0.000 0.000 0.212 42 K C 2.286 178.812 176.600 -0.123 0.000 1.050 42 K CA 1.820 57.958 56.287 -0.249 0.000 0.929 42 K CB -0.071 32.230 32.500 -0.331 0.000 0.714 42 K HN -0.118 nan 8.250 nan 0.000 0.443 43 R N 1.123 121.565 120.500 -0.096 0.000 2.083 43 R HA -0.119 4.221 4.340 0.000 0.000 0.237 43 R C 2.024 178.392 176.300 0.114 0.000 1.137 43 R CA 1.972 58.086 56.100 0.023 0.000 0.951 43 R CB -0.031 30.257 30.300 -0.021 0.000 0.851 43 R HN 0.161 nan 8.270 nan 0.000 0.434 44 K N -0.070 120.348 120.400 0.030 0.000 2.097 44 K HA -0.142 4.178 4.320 0.000 0.000 0.205 44 K C 2.089 178.742 176.600 0.088 0.000 1.050 44 K CA 1.554 57.873 56.287 0.054 0.000 0.938 44 K CB -0.098 32.407 32.500 0.008 0.000 0.718 44 K HN 0.125 nan 8.250 nan 0.000 0.442 45 K N 0.818 121.239 120.400 0.035 0.000 2.025 45 K HA -0.086 4.234 4.320 0.000 0.000 0.207 45 K C 2.169 178.793 176.600 0.040 0.000 1.049 45 K CA 1.089 57.391 56.287 0.025 0.000 0.933 45 K CB -0.089 32.394 32.500 -0.027 0.000 0.714 45 K HN 0.111 nan 8.250 nan 0.000 0.438 46 A N 0.418 123.250 122.820 0.020 0.000 1.892 46 A HA -0.206 4.114 4.320 0.000 0.000 0.218 46 A C 1.970 179.513 177.584 -0.068 0.000 1.188 46 A CA 1.557 53.566 52.037 -0.046 0.000 0.631 46 A CB -0.934 18.001 19.000 -0.110 0.000 0.822 46 A HN 0.439 nan 8.150 nan 0.000 0.447 47 Y N -0.433 119.875 120.300 0.014 0.000 2.220 47 Y HA 0.007 4.557 4.550 0.000 0.000 0.291 47 Y C 2.922 178.940 175.900 0.196 0.000 1.129 47 Y CA 0.947 59.100 58.100 0.088 0.000 1.161 47 Y CB -0.449 38.065 38.460 0.089 0.000 0.997 47 Y HN 0.331 nan 8.280 nan 0.000 0.522 48 A N 0.034 123.012 122.820 0.264 0.000 1.902 48 A HA -0.188 4.132 4.320 0.000 0.000 0.217 48 A C 1.848 179.527 177.584 0.159 0.000 1.181 48 A CA 2.069 54.227 52.037 0.202 0.000 0.623 48 A CB -0.699 18.377 19.000 0.126 0.000 0.818 48 A HN 0.335 nan 8.150 nan 0.000 0.443 49 D N -1.234 119.228 120.400 0.103 0.000 2.117 49 D HA -0.108 4.532 4.640 0.000 0.000 0.197 49 D C 1.610 177.938 176.300 0.046 0.000 0.987 49 D CA 1.091 55.125 54.000 0.057 0.000 0.829 49 D CB -0.406 40.408 40.800 0.023 0.000 0.961 49 D HN 0.465 nan 8.370 nan 0.000 0.460 50 F N 0.217 120.080 119.950 -0.144 0.000 2.075 50 F HA -0.221 4.306 4.527 0.000 0.000 0.297 50 F C 1.885 177.536 175.800 -0.248 0.000 1.113 50 F CA 1.465 59.292 58.000 -0.289 0.000 1.218 50 F CB -0.402 38.257 39.000 -0.569 0.000 0.984 50 F HN -0.022 nan 8.300 nan 0.000 0.472 51 Y N -0.239 120.176 120.300 0.191 0.000 2.578 51 Y HA -0.002 4.548 4.550 0.000 0.000 0.297 51 Y C 2.399 178.366 175.900 0.112 0.000 1.176 51 Y CA 0.437 58.623 58.100 0.144 0.000 1.315 51 Y CB -0.381 38.187 38.460 0.180 0.000 1.031 51 Y HN 0.039 nan 8.280 nan 0.000 0.524 52 R N 0.951 121.556 120.500 0.177 0.000 2.080 52 R HA -0.134 4.206 4.340 0.000 0.000 0.236 52 R C 0.439 176.792 176.300 0.088 0.000 1.137 52 R CA 1.877 58.047 56.100 0.116 0.000 0.943 52 R CB -0.007 30.334 30.300 0.068 0.000 0.846 52 R HN 0.168 nan 8.270 nan 0.000 0.431 53 N N -0.301 118.426 118.700 0.045 0.000 2.416 53 N HA -0.011 4.729 4.740 0.000 0.000 0.267 53 N C -1.467 174.045 175.510 0.004 0.000 1.294 53 N CA -0.229 52.830 53.050 0.015 0.000 0.891 53 N CB 0.652 39.128 38.487 -0.019 0.000 1.238 53 N HN 0.181 nan 8.380 nan 0.000 0.508 54 Y N 1.759 122.003 120.300 -0.092 0.000 2.377 54 Y HA 0.203 4.753 4.550 0.000 0.000 0.330 54 Y C -0.163 175.721 175.900 -0.027 0.000 1.108 54 Y CA -0.416 57.601 58.100 -0.137 0.000 1.308 54 Y CB 0.620 39.022 38.460 -0.096 0.000 1.216 54 Y HN -0.040 nan 8.280 nan 0.000 0.518 55 D N 3.648 123.645 120.400 -0.670 0.000 2.461 55 D HA 0.157 4.797 4.640 0.000 0.000 0.240 55 D C 0.507 176.333 176.300 -0.790 0.000 1.094 55 D CA -0.096 53.594 54.000 -0.516 0.000 0.868 55 D CB 1.049 41.693 40.800 -0.260 0.000 1.062 55 D HN 0.636 nan 8.370 nan 0.000 0.530 56 S N 3.555 118.832 115.700 -0.705 0.000 2.383 56 S HA -0.166 4.304 4.470 0.000 0.000 0.227 56 S C 1.880 176.443 174.600 -0.063 0.000 1.026 56 S CA 0.369 58.343 58.200 -0.376 0.000 0.981 56 S CB -0.106 63.099 63.200 0.009 0.000 0.818 56 S HN 0.427 nan 8.310 nan 0.000 0.472 57 M N 1.903 121.472 119.600 -0.052 0.000 2.132 57 M HA 0.063 4.543 4.480 0.000 0.000 0.263 57 M C 2.291 178.651 176.300 0.100 0.000 1.065 57 M CA 1.495 56.832 55.300 0.062 0.000 1.122 57 M CB -1.076 31.533 32.600 0.016 0.000 1.365 57 M HN 0.451 nan 8.290 nan 0.000 0.411 58 K N -0.024 120.367 120.400 -0.016 0.000 2.057 58 K HA -0.217 4.103 4.320 0.000 0.000 0.207 58 K C 1.700 178.304 176.600 0.007 0.000 1.049 58 K CA 1.803 58.080 56.287 -0.017 0.000 0.931 58 K CB -0.103 32.353 32.500 -0.073 0.000 0.714 58 K HN 0.135 nan 8.250 nan 0.000 0.440 59 D N 0.155 120.551 120.400 -0.006 0.000 2.084 59 D HA -0.215 4.425 4.640 0.000 0.000 0.194 59 D C 1.782 178.173 176.300 0.152 0.000 0.990 59 D CA 1.161 55.214 54.000 0.088 0.000 0.826 59 D CB -0.273 40.639 40.800 0.186 0.000 0.971 59 D HN 0.277 nan 8.370 nan 0.000 0.453 60 F N 1.045 121.064 119.950 0.114 0.000 2.095 60 F HA -0.162 4.365 4.527 0.000 0.000 0.298 60 F C 2.273 178.186 175.800 0.189 0.000 1.104 60 F CA 1.720 59.838 58.000 0.196 0.000 1.232 60 F CB -0.231 38.836 39.000 0.111 0.000 0.987 60 F HN -0.099 nan 8.300 nan 0.000 0.475 61 E N 0.650 120.830 120.200 -0.034 0.000 2.085 61 E HA -0.222 4.128 4.350 0.000 0.000 0.194 61 E C 2.066 178.569 176.600 -0.161 0.000 0.994 61 E CA 1.935 58.265 56.400 -0.117 0.000 0.801 61 E CB -0.263 29.465 29.700 0.045 0.000 0.743 61 E HN 0.605 nan 8.360 nan 0.000 0.453 62 E N -0.522 119.621 120.200 -0.094 0.000 2.110 62 E HA -0.191 4.159 4.350 0.000 0.000 0.193 62 E C 2.129 178.648 176.600 -0.136 0.000 0.988 62 E CA 1.194 57.543 56.400 -0.085 0.000 0.804 62 E CB -0.173 29.502 29.700 -0.042 0.000 0.745 62 E HN 0.358 nan 8.360 nan 0.000 0.458 63 M N 0.159 119.654 119.600 -0.175 0.000 2.175 63 M HA -0.126 4.354 4.480 0.000 0.000 0.264 63 M C 2.508 178.584 176.300 -0.374 0.000 1.063 63 M CA 1.181 56.310 55.300 -0.285 0.000 1.119 63 M CB -0.180 32.252 32.600 -0.281 0.000 1.377 63 M HN -0.006 nan 8.290 nan 0.000 0.415 64 R N 0.926 121.222 120.500 -0.340 0.000 2.066 64 R HA -0.142 4.198 4.340 0.000 0.000 0.232 64 R C 1.976 178.198 176.300 -0.130 0.000 1.131 64 R CA 1.594 57.577 56.100 -0.195 0.000 0.955 64 R CB 0.001 30.111 30.300 -0.316 0.000 0.851 64 R HN 0.246 nan 8.270 nan 0.000 0.432 65 K N -0.250 120.071 120.400 -0.131 0.000 2.152 65 K HA -0.099 4.221 4.320 0.000 0.000 0.206 65 K C 1.846 178.395 176.600 -0.085 0.000 1.048 65 K CA 1.389 57.627 56.287 -0.081 0.000 0.933 65 K CB -0.056 32.404 32.500 -0.067 0.000 0.721 65 K HN 0.226 nan 8.250 nan 0.000 0.447 66 A N 0.327 123.075 122.820 -0.120 0.000 2.167 66 A HA 0.128 4.448 4.320 0.000 0.000 0.214 66 A C 1.378 178.891 177.584 -0.118 0.000 1.151 66 A CA 0.892 52.860 52.037 -0.115 0.000 0.735 66 A CB -0.378 18.541 19.000 -0.134 0.000 0.802 66 A HN 0.400 nan 8.150 nan 0.000 0.467 67 G N -0.060 108.663 108.800 -0.129 0.000 2.182 67 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 67 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 67 G C 0.667 175.483 174.900 -0.140 0.000 1.042 67 G CA 0.496 45.537 45.100 -0.098 0.000 0.775 67 G HN 1.202 nan 8.290 nan 0.000 0.501 68 I N -3.709 116.682 120.570 -0.297 0.000 2.716 68 I HA 0.418 4.588 4.170 0.000 0.000 0.259 68 I C 1.334 177.288 176.117 -0.270 0.000 1.172 68 I CA -0.166 60.927 61.300 -0.345 0.000 1.478 68 I CB -0.061 37.627 38.000 -0.521 0.000 1.104 68 I HN 0.100 nan 8.210 nan 0.000 0.439 69 F N 1.731 121.680 119.950 -0.001 0.000 2.418 69 F HA 0.205 4.732 4.527 0.000 0.000 0.341 69 F C 1.678 177.500 175.800 0.037 0.000 1.120 69 F CA -0.252 57.770 58.000 0.037 0.000 1.232 69 F CB 0.944 39.988 39.000 0.074 0.000 1.175 69 F HN -0.009 nan 8.300 nan 0.000 0.569 70 Q N 0.750 120.723 119.800 0.289 0.000 2.349 70 Q HA -0.067 4.273 4.340 0.000 0.000 0.209 70 Q C 1.589 177.667 176.000 0.130 0.000 0.920 70 Q CA 1.063 56.961 55.803 0.158 0.000 0.901 70 Q CB 0.263 29.076 28.738 0.126 0.000 1.021 70 Q HN 0.788 nan 8.270 nan 0.000 0.519 71 S N -1.148 114.633 115.700 0.135 0.000 2.524 71 S HA 0.451 4.921 4.470 0.000 0.000 0.215 71 S C 0.342 174.996 174.600 0.090 0.000 0.986 71 S CA -0.048 58.197 58.200 0.075 0.000 0.911 71 S CB 1.085 64.298 63.200 0.021 0.000 0.805 71 S HN 0.291 nan 8.310 nan 0.000 0.501 72 A N 1.675 124.595 122.820 0.167 0.000 2.522 72 A HA 0.700 5.020 4.320 0.000 0.000 0.285 72 A C -0.280 177.432 177.584 0.214 0.000 1.198 72 A CA -0.759 51.404 52.037 0.210 0.000 0.742 72 A CB 0.993 20.204 19.000 0.351 0.000 1.176 72 A HN 0.081 nan 8.150 nan 0.000 0.444 73 K N 0.000 120.481 120.400 0.136 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 0.094 0.000 0.838 73 K CB 0.000 32.540 32.500 0.067 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543