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 1jqq_1_C DATA FIRST_RESID 6 DATA SEQUENCE SEPIDPSKLE FARALYDFVP EXXEMEVALK KGDLMAILSK KDPLGRDSDW DATA SEQUENCE WKVRTKNGNI GYIPYNYIEI IK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.000 6 S C 0.000 174.592 174.600 -0.014 0.000 0.000 6 S CA 0.000 58.190 58.200 -0.017 0.000 0.000 6 S CB 0.000 63.187 63.200 -0.022 0.000 0.000 7 E N 1.677 121.864 120.200 -0.020 0.000 2.378 7 E HA 0.821 5.170 4.350 -0.001 0.000 0.265 7 E C -3.362 173.223 176.600 -0.026 0.000 0.932 7 E CA -2.211 54.179 56.400 -0.018 0.000 0.795 7 E CB -0.620 29.072 29.700 -0.013 0.000 1.296 7 E HN 0.491 nan 8.360 nan 0.000 0.438 8 P HA 0.170 nan 4.420 nan 0.000 0.260 8 P C -0.723 176.555 177.300 -0.037 0.000 1.172 8 P CA 0.302 63.386 63.100 -0.026 0.000 0.760 8 P CB 0.048 31.736 31.700 -0.019 0.000 0.773 9 I N 2.593 123.136 120.570 -0.046 0.000 2.498 9 I HA 0.204 4.374 4.170 -0.001 0.000 0.301 9 I C 0.320 176.403 176.117 -0.056 0.000 0.984 9 I CA -0.859 60.403 61.300 -0.063 0.000 1.204 9 I CB 1.165 39.114 38.000 -0.087 0.000 1.362 9 I HN 0.198 nan 8.210 nan 0.000 0.471 10 D N 7.025 127.388 120.400 -0.061 0.000 2.312 10 D HA 0.117 4.756 4.640 -0.001 0.000 0.252 10 D C -1.505 174.762 176.300 -0.054 0.000 1.150 10 D CA -1.500 52.470 54.000 -0.051 0.000 0.870 10 D CB 1.006 41.776 40.800 -0.050 0.000 1.153 10 D HN 0.328 nan 8.370 nan 0.000 0.457 11 P HA -0.111 nan 4.420 nan 0.000 0.231 11 P C 0.689 177.969 177.300 -0.033 0.000 1.154 11 P CA 0.770 63.851 63.100 -0.031 0.000 0.762 11 P CB 0.501 32.191 31.700 -0.015 0.000 0.790 12 S N 0.508 116.182 115.700 -0.043 0.000 2.427 12 S HA 0.005 4.474 4.470 -0.001 0.000 0.224 12 S C 1.502 176.064 174.600 -0.063 0.000 1.047 12 S CA 0.454 58.629 58.200 -0.043 0.000 0.953 12 S CB -0.210 62.967 63.200 -0.040 0.000 0.824 12 S HN 0.420 nan 8.310 nan 0.000 0.502 13 K N 1.657 122.006 120.400 -0.085 0.000 2.577 13 K HA 0.278 4.598 4.320 -0.001 0.000 0.210 13 K C -0.062 176.444 176.600 -0.157 0.000 1.048 13 K CA -0.143 56.072 56.287 -0.120 0.000 1.188 13 K CB 0.018 32.441 32.500 -0.129 0.000 0.910 13 K HN 0.202 nan 8.250 nan 0.000 0.483 14 L N 2.585 123.719 121.223 -0.149 0.000 2.261 14 L HA 0.328 4.667 4.340 -0.001 0.000 0.289 14 L C -1.080 175.621 176.870 -0.281 0.000 1.059 14 L CA 0.228 54.934 54.840 -0.223 0.000 0.816 14 L CB 0.607 42.556 42.059 -0.184 0.000 1.191 14 L HN 0.316 nan 8.230 nan 0.000 0.431 15 E N 4.590 124.574 120.200 -0.361 0.000 2.277 15 E HA 0.477 4.827 4.350 -0.001 0.000 0.266 15 E C -1.582 174.721 176.600 -0.496 0.000 0.901 15 E CA -0.631 55.583 56.400 -0.310 0.000 0.782 15 E CB 2.235 31.845 29.700 -0.149 0.000 1.228 15 E HN 0.394 nan 8.360 nan 0.000 0.424 16 F N 0.966 120.923 119.950 0.012 0.000 2.480 16 F HA 0.661 5.187 4.527 -0.002 0.000 0.329 16 F C 0.253 176.080 175.800 0.045 0.000 1.091 16 F CA -0.637 57.377 58.000 0.024 0.000 0.972 16 F CB 1.833 40.842 39.000 0.016 0.000 1.150 16 F HN 0.457 nan 8.300 nan 0.000 0.467 17 A N 3.195 126.144 122.820 0.215 0.000 2.469 17 A HA 0.902 5.221 4.320 -0.001 0.000 0.299 17 A C -1.033 176.633 177.584 0.138 0.000 1.098 17 A CA -0.984 51.153 52.037 0.166 0.000 0.737 17 A CB 1.805 20.908 19.000 0.171 0.000 1.312 17 A HN 0.855 nan 8.150 nan 0.000 0.414 18 R N 0.674 121.233 120.500 0.098 0.000 2.637 18 R HA 0.763 5.102 4.340 -0.001 0.000 0.291 18 R C -0.435 175.893 176.300 0.047 0.000 0.963 18 R CA -0.215 55.923 56.100 0.063 0.000 0.901 18 R CB 1.821 32.142 30.300 0.035 0.000 1.160 18 R HN 0.925 nan 8.270 nan 0.000 0.457 19 A N 4.541 127.387 122.820 0.044 0.000 2.396 19 A HA 0.231 4.550 4.320 -0.001 0.000 0.279 19 A C 0.934 178.504 177.584 -0.022 0.000 1.165 19 A CA -0.716 51.351 52.037 0.049 0.000 0.824 19 A CB 0.072 19.123 19.000 0.085 0.000 1.100 19 A HN 0.911 nan 8.150 nan 0.000 0.516 20 L N 1.659 122.831 121.223 -0.085 0.000 2.179 20 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 20 L C -0.193 176.281 176.870 -0.660 0.000 1.096 20 L CA 0.986 55.589 54.840 -0.395 0.000 0.779 20 L CB -0.340 41.421 42.059 -0.498 0.000 0.922 20 L HN 0.755 nan 8.230 nan 0.000 0.443 21 Y N -1.963 118.364 120.300 0.044 0.000 2.562 21 Y HA 0.310 4.860 4.550 -0.001 0.000 0.345 21 Y C -0.400 175.625 175.900 0.209 0.000 1.045 21 Y CA -1.866 56.278 58.100 0.074 0.000 1.028 21 Y CB 0.749 39.191 38.460 -0.030 0.000 1.297 21 Y HN -0.203 nan 8.280 nan 0.000 0.463 22 D N 1.414 122.013 120.400 0.331 0.000 2.423 22 D HA 0.150 4.789 4.640 -0.001 0.000 0.238 22 D C -1.161 175.374 176.300 0.391 0.000 1.142 22 D CA 0.689 54.853 54.000 0.275 0.000 0.884 22 D CB 0.480 41.380 40.800 0.167 0.000 1.199 22 D HN 0.364 nan 8.370 nan 0.000 0.438 23 F N 1.679 121.694 119.950 0.110 0.000 2.547 23 F HA 0.399 4.925 4.527 -0.002 0.000 0.316 23 F C -1.220 174.564 175.800 -0.026 0.000 1.121 23 F CA -0.805 57.174 58.000 -0.034 0.000 0.911 23 F CB 1.272 40.126 39.000 -0.244 0.000 1.179 23 F HN 0.048 nan 8.300 nan 0.000 0.443 24 V N 6.717 126.120 119.914 -0.852 0.000 2.435 24 V HA 0.426 4.545 4.120 -0.001 0.000 0.290 24 V C -2.073 173.493 176.094 -0.881 0.000 1.030 24 V CA -2.053 59.893 62.300 -0.589 0.000 0.881 24 V CB 1.123 32.743 31.823 -0.338 0.000 0.983 24 V HN 0.679 nan 8.190 nan 0.000 0.445 25 P HA -0.030 nan 4.420 nan 0.000 0.269 25 P C -0.027 177.206 177.300 -0.112 0.000 1.185 25 P CA 0.317 63.363 63.100 -0.089 0.000 0.769 25 P CB 0.427 32.135 31.700 0.013 0.000 0.809 30 M N -0.683 118.945 119.600 0.048 0.000 2.313 30 M HA 0.747 5.226 4.480 -0.001 0.000 0.273 30 M C 1.158 177.516 176.300 0.096 0.000 1.049 30 M CA 1.781 57.107 55.300 0.044 0.000 1.004 30 M CB -0.106 32.490 32.600 -0.007 0.000 1.461 30 M HN 1.186 nan 8.290 nan 0.000 0.514 31 E N -0.930 119.356 120.200 0.143 0.000 2.437 31 E HA 0.842 5.191 4.350 -0.001 0.000 0.253 31 E C -0.893 175.845 176.600 0.230 0.000 0.905 31 E CA 0.043 56.586 56.400 0.238 0.000 0.871 31 E CB 0.786 30.696 29.700 0.350 0.000 1.649 31 E HN 0.644 nan 8.360 nan 0.000 0.422 32 V N 0.072 120.148 119.914 0.269 0.000 2.732 32 V HA 0.781 4.900 4.120 -0.001 0.000 0.310 32 V C 0.348 176.634 176.094 0.320 0.000 1.053 32 V CA -0.272 62.160 62.300 0.219 0.000 0.957 32 V CB 1.434 33.341 31.823 0.140 0.000 1.018 32 V HN 1.184 nan 8.190 nan 0.000 0.452 33 A N 4.641 127.597 122.820 0.227 0.000 2.310 33 A HA 0.848 5.167 4.320 -0.001 0.000 0.299 33 A C -0.780 176.932 177.584 0.213 0.000 1.147 33 A CA -0.330 51.842 52.037 0.225 0.000 0.818 33 A CB 0.407 19.473 19.000 0.110 0.000 1.096 33 A HN 0.751 nan 8.150 nan 0.000 0.495 34 L N 1.260 122.637 121.223 0.257 0.000 2.350 34 L HA 0.621 4.960 4.340 -0.001 0.000 0.260 34 L C -0.299 176.672 176.870 0.167 0.000 1.015 34 L CA -0.676 54.282 54.840 0.197 0.000 0.821 34 L CB 2.529 44.714 42.059 0.210 0.000 1.370 34 L HN 0.693 nan 8.230 nan 0.000 0.416 35 K N 1.588 122.065 120.400 0.129 0.000 2.535 35 K HA 0.261 4.581 4.320 -0.001 0.000 0.250 35 K C -1.168 175.484 176.600 0.087 0.000 0.948 35 K CA -0.970 55.380 56.287 0.105 0.000 0.796 35 K CB 2.595 35.139 32.500 0.073 0.000 1.216 35 K HN 0.404 nan 8.250 nan 0.000 0.432 36 K N 0.855 121.306 120.400 0.085 0.000 2.513 36 K HA -0.201 4.119 4.320 -0.001 0.000 0.275 36 K C 0.789 177.400 176.600 0.018 0.000 1.025 36 K CA 2.062 58.370 56.287 0.035 0.000 1.125 36 K CB -0.079 32.428 32.500 0.011 0.000 0.843 36 K HN 0.878 nan 8.250 nan 0.000 0.486 37 G N 3.243 112.044 108.800 0.003 0.000 2.308 37 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.221 37 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.221 37 G C -0.286 174.627 174.900 0.022 0.000 1.032 37 G CA 0.092 45.194 45.100 0.004 0.000 0.623 37 G HN 0.732 nan 8.290 nan 0.000 0.506 38 D N 1.092 121.515 120.400 0.039 0.000 2.449 38 D HA 0.425 5.064 4.640 -0.001 0.000 0.236 38 D C 1.011 177.346 176.300 0.058 0.000 1.149 38 D CA 0.385 54.414 54.000 0.050 0.000 0.878 38 D CB 0.679 41.517 40.800 0.064 0.000 1.198 38 D HN 0.379 nan 8.370 nan 0.000 0.446 39 L N 1.862 123.123 121.223 0.063 0.000 2.352 39 L HA 0.602 4.941 4.340 -0.001 0.000 0.269 39 L C 0.347 177.287 176.870 0.117 0.000 1.034 39 L CA -0.634 54.260 54.840 0.089 0.000 0.806 39 L CB 1.032 43.132 42.059 0.068 0.000 1.244 39 L HN 0.363 nan 8.230 nan 0.000 0.447 40 M N 1.128 120.829 119.600 0.167 0.000 2.643 40 M HA 0.697 5.176 4.480 -0.001 0.000 0.276 40 M C -2.019 174.387 176.300 0.176 0.000 1.200 40 M CA -0.756 54.636 55.300 0.153 0.000 0.863 40 M CB 2.176 34.836 32.600 0.100 0.000 1.711 40 M HN 0.472 nan 8.290 nan 0.000 0.492 41 A N 2.222 125.083 122.820 0.067 0.000 2.304 41 A HA 0.782 5.101 4.320 -0.001 0.000 0.323 41 A C -0.678 176.820 177.584 -0.144 0.000 1.195 41 A CA -0.737 51.194 52.037 -0.176 0.000 0.826 41 A CB 0.540 19.394 19.000 -0.242 0.000 1.184 41 A HN 0.811 nan 8.150 nan 0.000 0.496 42 I N 3.795 124.248 120.570 -0.194 0.000 2.308 42 I HA 0.049 4.218 4.170 -0.001 0.000 0.293 42 I C 0.384 176.373 176.117 -0.214 0.000 1.078 42 I CA -0.303 60.910 61.300 -0.144 0.000 1.292 42 I CB 0.883 38.796 38.000 -0.144 0.000 1.423 42 I HN 0.627 nan 8.210 nan 0.000 0.493 43 L N 4.222 125.340 121.223 -0.175 0.000 2.127 43 L HA 0.098 4.437 4.340 -0.001 0.000 0.203 43 L C 0.936 177.695 176.870 -0.184 0.000 1.080 43 L CA 1.165 55.903 54.840 -0.170 0.000 0.768 43 L CB -0.358 41.619 42.059 -0.137 0.000 0.924 43 L HN 0.615 nan 8.230 nan 0.000 0.444 44 S N -1.281 114.295 115.700 -0.206 0.000 2.543 44 S HA 0.367 4.837 4.470 -0.001 0.000 0.273 44 S C -0.416 174.007 174.600 -0.294 0.000 1.152 44 S CA -0.736 57.338 58.200 -0.210 0.000 0.910 44 S CB 0.915 64.055 63.200 -0.100 0.000 1.105 44 S HN 0.149 nan 8.310 nan 0.000 0.465 45 K N 2.907 123.032 120.400 -0.458 0.000 2.969 45 K HA 0.344 4.663 4.320 -0.001 0.000 0.222 45 K C -0.082 176.454 176.600 -0.106 0.000 1.172 45 K CA -0.118 55.721 56.287 -0.748 0.000 1.192 45 K CB 0.294 32.160 32.500 -1.057 0.000 1.111 45 K HN 0.417 nan 8.250 nan 0.000 0.457 46 K N 0.279 120.730 120.400 0.085 0.000 2.175 46 K HA 0.227 4.547 4.320 -0.001 0.000 0.257 46 K C -1.027 175.762 176.600 0.315 0.000 1.026 46 K CA -0.969 55.420 56.287 0.170 0.000 0.866 46 K CB 1.141 33.687 32.500 0.076 0.000 1.474 46 K HN 0.066 nan 8.250 nan 0.000 0.442 47 D N -0.473 120.047 120.400 0.200 0.000 2.621 47 D HA 0.256 4.896 4.640 -0.001 0.000 0.255 47 D C -2.159 174.209 176.300 0.113 0.000 1.122 47 D CA -1.620 52.450 54.000 0.116 0.000 1.096 47 D CB 0.469 41.253 40.800 -0.026 0.000 1.282 47 D HN 0.050 nan 8.370 nan 0.000 0.619 48 P HA 0.054 nan 4.420 nan 0.000 0.236 48 P C 1.138 178.454 177.300 0.026 0.000 1.172 48 P CA 1.097 64.228 63.100 0.051 0.000 0.759 48 P CB -0.081 31.614 31.700 -0.008 0.000 0.843 49 L N -2.310 118.923 121.223 0.017 0.000 2.362 49 L HA 0.628 4.967 4.340 -0.001 0.000 0.204 49 L C 1.846 178.730 176.870 0.023 0.000 1.060 49 L CA 1.401 56.249 54.840 0.012 0.000 0.827 49 L CB -1.412 40.648 42.059 0.001 0.000 1.027 49 L HN 0.176 nan 8.230 nan 0.000 0.474 50 G N -1.988 106.834 108.800 0.037 0.000 2.198 50 G HA2 0.407 4.367 3.960 -0.001 0.000 0.156 50 G HA3 0.407 4.367 3.960 -0.001 0.000 0.156 50 G C 0.307 175.227 174.900 0.032 0.000 1.012 50 G CA 0.653 45.773 45.100 0.034 0.000 0.692 50 G HN 1.538 nan 8.290 nan 0.000 0.492 51 R N 0.199 120.723 120.500 0.041 0.000 2.598 51 R HA 0.813 5.152 4.340 -0.001 0.000 0.279 51 R C 0.322 176.664 176.300 0.069 0.000 0.984 51 R CA 0.989 57.115 56.100 0.043 0.000 0.999 51 R CB -0.466 29.856 30.300 0.037 0.000 1.114 51 R HN 1.614 nan 8.270 nan 0.000 0.493 52 D N -0.023 120.417 120.400 0.066 0.000 2.586 52 D HA 0.462 5.101 4.640 -0.001 0.000 0.234 52 D C 0.570 176.958 176.300 0.146 0.000 1.132 52 D CA 1.046 55.102 54.000 0.094 0.000 0.860 52 D CB 0.096 40.937 40.800 0.068 0.000 1.159 52 D HN 1.314 nan 8.370 nan 0.000 0.490 53 S N 0.327 116.168 115.700 0.236 0.000 2.627 53 S HA 0.603 5.073 4.470 -0.001 0.000 0.283 53 S C 0.605 175.444 174.600 0.397 0.000 1.127 53 S CA -0.333 58.049 58.200 0.303 0.000 0.863 53 S CB 1.456 64.850 63.200 0.324 0.000 1.121 53 S HN 0.402 nan 8.310 nan 0.000 0.479 54 D N -0.209 120.415 120.400 0.374 0.000 2.249 54 D HA 0.107 4.746 4.640 -0.001 0.000 0.205 54 D C -0.566 175.826 176.300 0.154 0.000 0.962 54 D CA 0.770 54.980 54.000 0.350 0.000 0.860 54 D CB 0.107 41.042 40.800 0.224 0.000 0.955 54 D HN 0.621 nan 8.370 nan 0.000 0.505 55 W N 0.318 121.735 121.300 0.196 0.000 2.316 55 W HA 0.385 5.044 4.660 -0.001 0.000 0.321 55 W C -0.224 176.662 176.519 0.612 0.000 1.203 55 W CA -0.767 56.720 57.345 0.237 0.000 1.214 55 W CB 0.564 30.136 29.460 0.185 0.000 1.169 55 W HN -0.171 nan 8.180 nan 0.000 0.561 56 W N 2.280 123.845 121.300 0.442 0.000 2.781 56 W HA 0.428 5.088 4.660 -0.000 0.000 0.345 56 W C -0.351 176.151 176.519 -0.029 0.000 1.085 56 W CA -2.372 55.112 57.345 0.232 0.000 1.198 56 W CB 1.167 30.685 29.460 0.097 0.000 1.423 56 W HN 0.044 nan 8.180 nan 0.000 0.532 57 K N 2.209 122.522 120.400 -0.145 0.000 2.201 57 K HA 0.556 4.876 4.320 -0.001 0.000 0.278 57 K C -0.459 176.021 176.600 -0.199 0.000 1.027 57 K CA -0.237 55.712 56.287 -0.564 0.000 0.909 57 K CB 1.030 33.101 32.500 -0.714 0.000 1.062 57 K HN 0.390 nan 8.250 nan 0.000 0.465 58 V N 0.664 120.492 119.914 -0.142 0.000 3.167 58 V HA 0.659 4.779 4.120 -0.001 0.000 0.310 58 V C -1.340 174.730 176.094 -0.040 0.000 1.207 58 V CA -1.239 61.028 62.300 -0.055 0.000 1.059 58 V CB 1.900 33.734 31.823 0.018 0.000 1.079 58 V HN 0.860 nan 8.190 nan 0.000 0.446 59 R N 0.750 121.243 120.500 -0.011 0.000 2.451 59 R HA 0.574 4.914 4.340 -0.001 0.000 0.307 59 R C -0.345 175.981 176.300 0.043 0.000 0.965 59 R CA -0.221 55.885 56.100 0.010 0.000 0.865 59 R CB 1.768 32.070 30.300 0.004 0.000 1.174 59 R HN 1.013 nan 8.270 nan 0.000 0.455 60 T N 2.977 117.560 114.554 0.048 0.000 2.748 60 T HA -0.002 4.347 4.350 -0.001 0.000 0.304 60 T C 1.305 176.043 174.700 0.063 0.000 1.041 60 T CA -0.165 61.971 62.100 0.061 0.000 1.033 60 T CB 0.728 69.631 68.868 0.059 0.000 0.995 60 T HN 0.608 nan 8.240 nan 0.000 0.536 61 K N 1.172 121.610 120.400 0.064 0.000 2.283 61 K HA -0.030 4.290 4.320 -0.001 0.000 0.202 61 K C 1.134 177.761 176.600 0.044 0.000 1.048 61 K CA 1.132 57.453 56.287 0.056 0.000 0.948 61 K CB 0.007 32.535 32.500 0.047 0.000 0.742 61 K HN 0.260 nan 8.250 nan 0.000 0.458 62 N N 0.641 119.366 118.700 0.043 0.000 2.322 62 N HA 0.031 4.770 4.740 -0.001 0.000 0.194 62 N C 0.553 176.083 175.510 0.034 0.000 1.126 62 N CA 0.886 53.957 53.050 0.036 0.000 0.845 62 N CB 1.072 39.580 38.487 0.035 0.000 0.976 62 N HN 0.584 nan 8.380 nan 0.000 0.475 63 G N 0.906 109.728 108.800 0.037 0.000 2.159 63 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.256 63 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.256 63 G C -0.032 174.886 174.900 0.030 0.000 0.977 63 G CA -0.377 44.742 45.100 0.032 0.000 0.652 63 G HN 0.291 nan 8.290 nan 0.000 0.531 64 N N 0.337 119.059 118.700 0.036 0.000 2.520 64 N HA 0.514 5.254 4.740 -0.001 0.000 0.273 64 N C 0.279 175.808 175.510 0.032 0.000 1.155 64 N CA 0.363 53.435 53.050 0.038 0.000 0.967 64 N CB 1.128 39.645 38.487 0.049 0.000 1.092 64 N HN 0.380 nan 8.380 nan 0.000 0.457 65 I N 0.286 120.871 120.570 0.025 0.000 2.646 65 I HA 0.658 4.828 4.170 -0.001 0.000 0.299 65 I C 0.729 176.858 176.117 0.018 0.000 1.036 65 I CA -0.653 60.649 61.300 0.004 0.000 1.074 65 I CB 2.177 40.169 38.000 -0.013 0.000 1.258 65 I HN 0.538 nan 8.210 nan 0.000 0.430 66 G N 3.024 111.815 108.800 -0.015 0.000 2.321 66 G HA2 0.282 4.241 3.960 -0.001 0.000 0.298 66 G HA3 0.282 4.241 3.960 -0.001 0.000 0.298 66 G C -2.117 172.782 174.900 -0.002 0.000 1.385 66 G CA -0.735 44.394 45.100 0.048 0.000 0.856 66 G HN 0.294 nan 8.290 nan 0.000 0.584 67 Y N -0.536 119.867 120.300 0.172 0.000 2.335 67 Y HA 0.684 5.233 4.550 -0.002 0.000 0.323 67 Y C 0.882 177.000 175.900 0.364 0.000 1.224 67 Y CA -0.010 58.265 58.100 0.292 0.000 1.241 67 Y CB 1.642 40.295 38.460 0.322 0.000 1.235 67 Y HN 0.693 nan 8.280 nan 0.000 0.492 68 I N -0.497 120.298 120.570 0.375 0.000 2.827 68 I HA 0.587 4.757 4.170 -0.001 0.000 0.298 68 I C -3.247 172.472 176.117 -0.663 0.000 1.235 68 I CA -3.263 57.853 61.300 -0.307 0.000 1.021 68 I CB 2.012 39.754 38.000 -0.429 0.000 1.259 68 I HN 0.185 nan 8.210 nan 0.000 0.427 69 P HA 0.090 nan 4.420 nan 0.000 0.267 69 P C 0.019 176.883 177.300 -0.727 0.000 1.209 69 P CA 0.049 62.414 63.100 -1.225 0.000 0.763 69 P CB 0.045 31.115 31.700 -1.050 0.000 0.816 70 Y N 3.867 123.673 120.300 -0.823 0.000 2.384 70 Y HA -0.231 4.318 4.550 -0.001 0.000 0.289 70 Y C 1.310 176.871 175.900 -0.565 0.000 1.152 70 Y CA 1.468 58.953 58.100 -1.026 0.000 1.258 70 Y CB -1.408 35.918 38.460 -1.890 0.000 0.979 70 Y HN 0.258 nan 8.280 nan 0.000 0.549 71 N N -1.281 116.837 118.700 -0.971 0.000 2.461 71 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 71 N C 0.473 175.799 175.510 -0.307 0.000 1.134 71 N CA 0.586 53.265 53.050 -0.619 0.000 0.878 71 N CB -1.096 36.952 38.487 -0.731 0.000 0.972 71 N HN 0.517 nan 8.380 nan 0.000 0.456 72 Y N 0.708 120.830 120.300 -0.296 0.000 2.500 72 Y HA 0.359 4.909 4.550 -0.001 0.000 0.270 72 Y C 1.112 176.995 175.900 -0.028 0.000 1.134 72 Y CA -0.411 57.646 58.100 -0.072 0.000 1.293 72 Y CB 0.221 38.576 38.460 -0.175 0.000 1.063 72 Y HN 0.153 nan 8.280 nan 0.000 0.534 73 I N -2.806 117.787 120.570 0.038 0.000 3.264 73 I HA 0.630 4.799 4.170 -0.001 0.000 0.309 73 I C -0.766 175.380 176.117 0.048 0.000 1.099 73 I CA -1.188 60.141 61.300 0.047 0.000 0.989 73 I CB 2.541 40.583 38.000 0.069 0.000 1.250 73 I HN -0.213 nan 8.210 nan 0.000 0.478 74 E N 2.306 122.552 120.200 0.076 0.000 2.287 74 E HA 0.422 4.771 4.350 -0.001 0.000 0.274 74 E C -1.496 175.175 176.600 0.119 0.000 0.896 74 E CA -0.701 55.751 56.400 0.087 0.000 0.788 74 E CB 2.063 31.787 29.700 0.039 0.000 1.244 74 E HN 0.673 nan 8.360 nan 0.000 0.408 75 I N 5.490 126.153 120.570 0.155 0.000 2.662 75 I HA 0.032 4.202 4.170 -0.001 0.000 0.285 75 I C 0.636 176.818 176.117 0.110 0.000 1.161 75 I CA 0.271 61.659 61.300 0.147 0.000 1.415 75 I CB 0.209 38.295 38.000 0.144 0.000 1.385 75 I HN 0.485 nan 8.210 nan 0.000 0.552 76 I N 7.598 128.239 120.570 0.120 0.000 2.696 76 I HA 0.080 4.249 4.170 -0.001 0.000 0.284 76 I C 0.697 176.866 176.117 0.087 0.000 1.129 76 I CA -0.008 61.351 61.300 0.098 0.000 1.410 76 I CB 0.543 38.610 38.000 0.113 0.000 1.399 76 I HN 0.700 nan 8.210 nan 0.000 0.579 77 K N 0.000 120.436 120.400 0.059 0.000 2.780 77 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 77 K CA 0.000 56.316 56.287 0.048 0.000 0.838 77 K CB 0.000 32.532 32.500 0.053 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543