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 1m5v_1_C DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKM 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.320 177.300 0.033 0.000 1.155 4 P CA 0.000 63.116 63.100 0.027 0.000 0.800 4 P CB 0.000 31.712 31.700 0.019 0.000 0.726 5 E N -0.392 119.827 120.200 0.032 0.000 2.833 5 E HA 0.066 4.416 4.350 -0.000 0.000 0.289 5 E C -1.174 175.460 176.600 0.057 0.000 0.980 5 E CA 1.370 57.790 56.400 0.033 0.000 0.897 5 E CB -1.881 27.833 29.700 0.023 0.000 1.440 5 E HN 0.907 nan 8.360 nan 0.000 0.410 6 T N -2.971 111.630 114.554 0.078 0.000 3.177 6 T HA 0.212 4.562 4.350 -0.000 0.000 0.398 6 T C -0.502 174.279 174.700 0.134 0.000 1.697 6 T CA -0.564 61.611 62.100 0.125 0.000 1.019 6 T CB 0.044 69.044 68.868 0.220 0.000 1.762 6 T HN 0.491 nan 8.240 nan 0.000 0.486 7 R N 0.468 120.987 120.500 0.031 0.000 2.598 7 R HA 0.787 5.127 4.340 -0.000 0.000 0.279 7 R C -3.063 172.973 176.300 -0.440 0.000 0.984 7 R CA -2.133 53.901 56.100 -0.110 0.000 0.999 7 R CB 0.148 30.392 30.300 -0.092 0.000 1.114 7 R HN 0.306 nan 8.270 nan 0.000 0.493 8 P HA -0.081 nan 4.420 nan 0.000 0.264 8 P C -1.071 175.778 177.300 -0.750 0.000 1.179 8 P CA 0.223 62.430 63.100 -1.488 0.000 0.763 8 P CB 0.422 31.670 31.700 -0.753 0.000 0.806 9 N N 0.941 119.283 118.700 -0.598 0.000 2.494 9 N HA 0.120 4.860 4.740 -0.000 0.000 0.270 9 N C 0.546 176.090 175.510 0.057 0.000 1.285 9 N CA -0.424 52.570 53.050 -0.093 0.000 0.812 9 N CB 0.857 39.379 38.487 0.059 0.000 1.557 9 N HN 0.316 nan 8.380 nan 0.000 0.487 10 H N 0.106 119.216 119.070 0.067 0.000 2.387 10 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 10 H C 0.167 175.629 175.328 0.222 0.000 1.090 10 H CA 1.540 57.668 56.048 0.133 0.000 1.332 10 H CB 0.183 30.005 29.762 0.100 0.000 1.386 10 H HN 0.323 nan 8.280 nan 0.000 0.516 11 T N 2.369 117.113 114.554 0.316 0.000 2.837 11 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 11 T C 0.347 175.212 174.700 0.274 0.000 0.984 11 T CA -0.663 61.600 62.100 0.271 0.000 1.049 11 T CB 1.070 70.090 68.868 0.254 0.000 0.947 11 T HN 0.206 nan 8.240 nan 0.000 0.472 12 I N 0.667 121.347 120.570 0.182 0.000 2.460 12 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 12 I C -0.896 175.215 176.117 -0.009 0.000 0.989 12 I CA -1.345 60.001 61.300 0.077 0.000 1.173 12 I CB 1.181 39.143 38.000 -0.062 0.000 1.338 12 I HN 0.564 nan 8.210 nan 0.000 0.456 13 Y N 6.648 126.846 120.300 -0.170 0.000 2.335 13 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 13 Y C -0.879 174.835 175.900 -0.309 0.000 0.987 13 Y CA -0.555 57.321 58.100 -0.374 0.000 1.140 13 Y CB 1.052 39.325 38.460 -0.311 0.000 1.173 13 Y HN 0.513 nan 8.280 nan 0.000 0.486 14 I N 7.480 127.580 120.570 -0.782 0.000 2.433 14 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 14 I C -0.822 174.892 176.117 -0.673 0.000 1.001 14 I CA -0.635 60.338 61.300 -0.545 0.000 1.119 14 I CB 1.775 39.565 38.000 -0.349 0.000 1.289 14 I HN 0.799 nan 8.210 nan 0.000 0.438 15 N N 3.145 121.592 118.700 -0.422 0.000 3.102 15 N HA 0.448 5.188 4.740 -0.000 0.000 0.299 15 N C -0.172 175.275 175.510 -0.104 0.000 1.482 15 N CA -0.815 52.056 53.050 -0.299 0.000 0.785 15 N CB 1.045 39.377 38.487 -0.259 0.000 1.680 15 N HN 0.499 nan 8.380 nan 0.000 0.594 16 N N -1.206 117.468 118.700 -0.045 0.000 2.780 16 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 16 N C -1.639 173.899 175.510 0.046 0.000 1.102 16 N CA 0.415 53.472 53.050 0.011 0.000 0.697 16 N CB -1.304 37.197 38.487 0.022 0.000 1.028 16 N HN 0.541 nan 8.380 nan 0.000 0.554 17 L N 0.021 121.268 121.223 0.040 0.000 2.379 17 L HA 0.346 4.686 4.340 -0.000 0.000 0.269 17 L C 1.148 178.077 176.870 0.099 0.000 1.084 17 L CA -0.873 54.037 54.840 0.116 0.000 0.802 17 L CB 0.651 42.769 42.059 0.098 0.000 1.175 17 L HN 0.213 nan 8.230 nan 0.000 0.448 18 N N 1.702 120.484 118.700 0.136 0.000 2.416 18 N HA -0.059 4.681 4.740 -0.000 0.000 0.271 18 N C 0.614 176.117 175.510 -0.011 0.000 1.245 18 N CA 0.393 53.477 53.050 0.057 0.000 0.940 18 N CB 0.678 39.200 38.487 0.059 0.000 1.175 18 N HN 0.586 nan 8.380 nan 0.000 0.483 19 E N 2.369 122.566 120.200 -0.004 0.000 2.463 19 E HA -0.123 4.227 4.350 -0.000 0.000 0.201 19 E C 0.730 177.306 176.600 -0.040 0.000 1.045 19 E CA 0.807 57.198 56.400 -0.016 0.000 0.872 19 E CB 0.334 30.034 29.700 -0.001 0.000 0.797 19 E HN 0.574 nan 8.360 nan 0.000 0.538 20 K N 0.196 120.560 120.400 -0.061 0.000 2.379 20 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 20 K C 0.207 176.737 176.600 -0.118 0.000 1.031 20 K CA -0.024 56.221 56.287 -0.070 0.000 1.037 20 K CB 0.559 33.027 32.500 -0.052 0.000 0.824 20 K HN 0.021 nan 8.250 nan 0.000 0.516 21 I N 3.192 123.641 120.570 -0.202 0.000 2.517 21 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 21 I C 0.554 176.574 176.117 -0.162 0.000 1.106 21 I CA -0.232 60.892 61.300 -0.293 0.000 1.402 21 I CB -0.024 37.619 38.000 -0.595 0.000 1.399 21 I HN -0.063 nan 8.210 nan 0.000 0.535 22 K N 5.951 126.282 120.400 -0.115 0.000 2.518 22 K HA -0.084 4.236 4.320 -0.000 0.000 0.276 22 K C 1.212 177.787 176.600 -0.042 0.000 0.974 22 K CA -0.033 56.219 56.287 -0.059 0.000 0.986 22 K CB 0.881 33.358 32.500 -0.038 0.000 0.901 22 K HN 0.499 nan 8.250 nan 0.000 0.497 23 K N 2.837 123.227 120.400 -0.016 0.000 2.034 23 K HA -0.297 4.023 4.320 -0.000 0.000 0.214 23 K C 1.861 178.474 176.600 0.021 0.000 1.051 23 K CA 2.496 58.787 56.287 0.007 0.000 0.931 23 K CB -0.258 32.249 32.500 0.013 0.000 0.715 23 K HN 0.654 nan 8.250 nan 0.000 0.446 24 D N 0.610 121.019 120.400 0.016 0.000 2.104 24 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 24 D C 1.869 178.194 176.300 0.042 0.000 0.994 24 D CA 1.602 55.618 54.000 0.026 0.000 0.830 24 D CB -0.518 40.292 40.800 0.016 0.000 0.959 24 D HN 0.609 nan 8.370 nan 0.000 0.452 25 E N -0.917 119.301 120.200 0.030 0.000 2.077 25 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 25 E C 2.224 178.887 176.600 0.105 0.000 0.989 25 E CA 0.920 57.353 56.400 0.055 0.000 0.800 25 E CB -0.106 29.605 29.700 0.018 0.000 0.746 25 E HN 0.404 nan 8.360 nan 0.000 0.452 26 L N 1.586 122.845 121.223 0.061 0.000 2.012 26 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 26 L C 2.007 179.020 176.870 0.239 0.000 1.073 26 L CA 1.956 56.888 54.840 0.153 0.000 0.748 26 L CB -0.306 41.801 42.059 0.079 0.000 0.891 26 L HN -0.029 nan 8.230 nan 0.000 0.431 27 K N -0.866 119.626 120.400 0.155 0.000 2.057 27 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 27 K C 2.164 178.880 176.600 0.194 0.000 1.049 27 K CA 1.460 57.840 56.287 0.155 0.000 0.931 27 K CB -0.123 32.435 32.500 0.097 0.000 0.714 27 K HN 0.076 nan 8.250 nan 0.000 0.440 28 K N 0.626 121.124 120.400 0.164 0.000 2.026 28 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 28 K C 2.135 178.878 176.600 0.239 0.000 1.048 28 K CA 1.561 57.944 56.287 0.161 0.000 0.929 28 K CB -0.349 32.215 32.500 0.107 0.000 0.713 28 K HN -0.022 nan 8.250 nan 0.000 0.439 29 S N 0.792 116.671 115.700 0.298 0.000 2.356 29 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 29 S C 1.886 176.767 174.600 0.468 0.000 1.032 29 S CA 1.221 59.653 58.200 0.386 0.000 1.005 29 S CB -0.366 63.111 63.200 0.462 0.000 0.867 29 S HN 0.173 nan 8.310 nan 0.000 0.449 30 L N 0.838 122.353 121.223 0.487 0.000 2.042 30 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 30 L C 2.684 179.739 176.870 0.308 0.000 1.076 30 L CA 1.568 56.608 54.840 0.333 0.000 0.749 30 L CB -0.677 41.527 42.059 0.241 0.000 0.893 30 L HN 0.451 nan 8.230 nan 0.000 0.432 31 H N 0.212 119.394 119.070 0.187 0.000 2.357 31 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 31 H C 2.141 177.544 175.328 0.126 0.000 1.082 31 H CA 1.590 57.720 56.048 0.136 0.000 1.342 31 H CB 0.286 30.099 29.762 0.085 0.000 1.389 31 H HN 0.316 nan 8.280 nan 0.000 0.511 32 A N 0.622 123.606 122.820 0.272 0.000 1.933 32 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 32 A C 2.463 180.072 177.584 0.042 0.000 1.175 32 A CA 1.503 53.639 52.037 0.165 0.000 0.628 32 A CB -0.569 18.514 19.000 0.138 0.000 0.814 32 A HN 0.357 nan 8.150 nan 0.000 0.444 33 I N -2.381 118.188 120.570 -0.001 0.000 2.716 33 I HA 0.017 4.187 4.170 -0.000 0.000 0.259 33 I C 1.406 177.329 176.117 -0.324 0.000 1.172 33 I CA 0.909 62.065 61.300 -0.240 0.000 1.478 33 I CB -0.184 37.562 38.000 -0.424 0.000 1.104 33 I HN 0.302 nan 8.210 nan 0.000 0.439 34 F N -0.901 119.053 119.950 0.005 0.000 2.746 34 F HA 0.101 4.628 4.527 -0.000 0.000 0.297 34 F C 2.446 178.351 175.800 0.174 0.000 1.113 34 F CA 0.196 58.325 58.000 0.216 0.000 1.367 34 F CB -0.499 38.597 39.000 0.160 0.000 1.111 34 F HN -0.161 nan 8.300 nan 0.000 0.590 35 S N 0.860 116.599 115.700 0.065 0.000 2.374 35 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 35 S C 2.183 176.782 174.600 -0.003 0.000 1.037 35 S CA 1.794 59.982 58.200 -0.020 0.000 1.024 35 S CB -0.434 62.746 63.200 -0.032 0.000 0.861 35 S HN 0.514 nan 8.310 nan 0.000 0.456 36 R N 0.329 120.718 120.500 -0.185 0.000 2.200 36 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 36 R C 1.308 177.398 176.300 -0.351 0.000 1.127 36 R CA 1.503 57.403 56.100 -0.333 0.000 0.989 36 R CB -0.731 29.248 30.300 -0.534 0.000 0.869 36 R HN 0.371 nan 8.270 nan 0.000 0.459 37 F N 0.843 120.841 119.950 0.080 0.000 2.512 37 F HA 0.329 4.856 4.527 -0.000 0.000 0.296 37 F C 1.434 177.231 175.800 -0.005 0.000 1.110 37 F CA 0.877 58.879 58.000 0.003 0.000 1.446 37 F CB 0.299 39.255 39.000 -0.073 0.000 1.092 37 F HN 0.356 nan 8.300 nan 0.000 0.554 38 G N -0.725 108.240 108.800 0.275 0.000 2.320 38 G HA2 0.132 4.092 3.960 -0.000 0.000 0.297 38 G HA3 0.132 4.092 3.960 -0.000 0.000 0.297 38 G C -1.724 173.361 174.900 0.309 0.000 1.344 38 G CA -1.114 44.129 45.100 0.239 0.000 0.851 38 G HN -0.052 nan 8.290 nan 0.000 0.567 39 Q N -0.522 119.421 119.800 0.237 0.000 2.337 39 Q HA 0.480 4.820 4.340 -0.000 0.000 0.270 39 Q C -0.327 175.788 176.000 0.192 0.000 1.002 39 Q CA 0.032 55.945 55.803 0.184 0.000 0.888 39 Q CB 0.468 29.290 28.738 0.139 0.000 1.222 39 Q HN 0.406 nan 8.270 nan 0.000 0.400 40 I N 5.551 126.157 120.570 0.060 0.000 2.339 40 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 40 I C 0.590 176.705 176.117 -0.002 0.000 0.994 40 I CA -0.343 60.894 61.300 -0.105 0.000 1.191 40 I CB 1.316 39.158 38.000 -0.264 0.000 1.343 40 I HN 0.744 nan 8.210 nan 0.000 0.458 41 L N 4.104 125.318 121.223 -0.014 0.000 2.270 41 L HA 0.185 4.525 4.340 -0.000 0.000 0.210 41 L C 0.184 177.058 176.870 0.006 0.000 1.104 41 L CA 0.827 55.677 54.840 0.016 0.000 0.804 41 L CB -0.164 41.907 42.059 0.021 0.000 0.937 41 L HN 0.644 nan 8.230 nan 0.000 0.450 42 D N -1.725 118.662 120.400 -0.022 0.000 2.807 42 D HA 0.413 5.053 4.640 -0.000 0.000 0.279 42 D C -1.564 174.719 176.300 -0.029 0.000 1.247 42 D CA -0.422 53.575 54.000 -0.005 0.000 0.749 42 D CB 1.521 42.318 40.800 -0.005 0.000 1.264 42 D HN -0.172 nan 8.370 nan 0.000 0.421 43 I N 1.631 122.205 120.570 0.007 0.000 2.534 43 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 43 I C -0.764 175.379 176.117 0.045 0.000 1.077 43 I CA -0.690 60.616 61.300 0.010 0.000 1.051 43 I CB 1.776 39.795 38.000 0.031 0.000 1.234 43 I HN 0.187 nan 8.210 nan 0.000 0.425 44 L N 6.774 128.047 121.223 0.083 0.000 2.313 44 L HA 0.751 5.091 4.340 -0.000 0.000 0.283 44 L C -0.833 176.123 176.870 0.144 0.000 1.013 44 L CA -0.960 53.940 54.840 0.100 0.000 0.816 44 L CB 1.943 44.047 42.059 0.075 0.000 1.236 44 L HN 0.248 nan 8.230 nan 0.000 0.419 45 V N 1.734 121.707 119.914 0.099 0.000 2.733 45 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 45 V C -0.576 175.561 176.094 0.072 0.000 1.084 45 V CA -0.336 62.019 62.300 0.092 0.000 0.905 45 V CB 2.294 34.157 31.823 0.067 0.000 1.010 45 V HN 0.840 nan 8.190 nan 0.000 0.424 46 S N 3.960 119.707 115.700 0.077 0.000 2.548 46 S HA 0.585 5.055 4.470 -0.000 0.000 0.286 46 S C 0.093 174.721 174.600 0.048 0.000 1.098 46 S CA -0.767 57.467 58.200 0.057 0.000 0.930 46 S CB 1.893 65.129 63.200 0.060 0.000 1.070 46 S HN 0.692 nan 8.310 nan 0.000 0.480 47 R N 1.850 122.369 120.500 0.032 0.000 2.515 47 R HA 0.174 4.514 4.340 -0.000 0.000 0.294 47 R C 0.628 176.942 176.300 0.024 0.000 1.021 47 R CA -0.068 56.046 56.100 0.024 0.000 1.081 47 R CB 0.193 30.500 30.300 0.011 0.000 1.263 47 R HN 0.743 nan 8.270 nan 0.000 0.557 48 S N 0.071 115.790 115.700 0.032 0.000 2.608 48 S HA 0.002 4.472 4.470 -0.000 0.000 0.261 48 S C 1.379 175.999 174.600 0.033 0.000 1.314 48 S CA -0.673 57.545 58.200 0.029 0.000 0.992 48 S CB 0.959 64.178 63.200 0.032 0.000 0.935 48 S HN 0.186 nan 8.310 nan 0.000 0.564 49 L N 0.660 121.900 121.223 0.029 0.000 2.051 49 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 49 L C 2.097 178.991 176.870 0.039 0.000 1.076 49 L CA 1.951 56.809 54.840 0.029 0.000 0.758 49 L CB -0.729 41.345 42.059 0.025 0.000 0.890 49 L HN 0.682 nan 8.230 nan 0.000 0.433 50 K N -1.565 118.864 120.400 0.048 0.000 2.284 50 K HA 0.147 4.467 4.320 -0.000 0.000 0.198 50 K C 1.593 178.247 176.600 0.091 0.000 1.048 50 K CA 0.644 56.969 56.287 0.064 0.000 0.987 50 K CB 0.011 32.547 32.500 0.061 0.000 0.800 50 K HN 0.348 nan 8.250 nan 0.000 0.486 51 M N 0.992 120.648 119.600 0.093 0.000 2.337 51 M HA 0.091 4.571 4.480 -0.000 0.000 0.256 51 M C 0.445 176.795 176.300 0.084 0.000 1.075 51 M CA 0.004 55.380 55.300 0.126 0.000 1.024 51 M CB -0.337 32.355 32.600 0.152 0.000 1.429 51 M HN 0.031 nan 8.290 nan 0.000 0.497 52 R N 0.418 120.952 120.500 0.056 0.000 2.679 52 R HA 0.390 4.730 4.340 -0.000 0.000 0.268 52 R C 0.938 177.251 176.300 0.020 0.000 1.044 52 R CA 0.911 57.031 56.100 0.033 0.000 1.105 52 R CB -0.204 30.111 30.300 0.025 0.000 0.989 52 R HN 0.336 nan 8.270 nan 0.000 0.447 53 G N 0.756 109.559 108.800 0.005 0.000 2.159 53 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 53 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 53 G C -0.332 174.530 174.900 -0.063 0.000 0.977 53 G CA 0.596 45.691 45.100 -0.008 0.000 0.652 53 G HN 0.689 nan 8.290 nan 0.000 0.531 54 Q N -0.949 118.801 119.800 -0.085 0.000 2.484 54 Q HA 0.848 5.188 4.340 -0.000 0.000 0.285 54 Q C -0.348 175.532 176.000 -0.200 0.000 1.097 54 Q CA -0.331 55.325 55.803 -0.246 0.000 0.802 54 Q CB 2.434 31.015 28.738 -0.263 0.000 1.444 54 Q HN 1.257 nan 8.270 nan 0.000 0.429 55 A N 0.757 123.343 122.820 -0.391 0.000 2.589 55 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 55 A C -2.005 175.341 177.584 -0.396 0.000 1.062 55 A CA -0.586 51.324 52.037 -0.212 0.000 0.686 55 A CB 1.013 19.942 19.000 -0.119 0.000 1.282 55 A HN 0.504 nan 8.150 nan 0.000 0.404 56 F N 1.042 120.939 119.950 -0.088 0.000 2.449 56 F HA 0.545 5.072 4.527 0.000 0.000 0.342 56 F C 0.037 175.756 175.800 -0.134 0.000 1.127 56 F CA -0.707 57.254 58.000 -0.065 0.000 0.975 56 F CB 2.310 41.320 39.000 0.015 0.000 1.146 56 F HN 0.262 nan 8.300 nan 0.000 0.444 57 V N 5.530 125.387 119.914 -0.096 0.000 2.328 57 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 57 V C 0.137 176.073 176.094 -0.262 0.000 1.021 57 V CA -0.644 61.480 62.300 -0.292 0.000 0.838 57 V CB 1.066 32.517 31.823 -0.619 0.000 0.999 57 V HN 0.525 nan 8.190 nan 0.000 0.447 58 I N 5.695 126.149 120.570 -0.193 0.000 2.312 58 I HA 0.353 4.522 4.170 -0.000 0.000 0.291 58 I C -0.319 175.703 176.117 -0.159 0.000 1.031 58 I CA 0.028 61.283 61.300 -0.075 0.000 1.293 58 I CB 0.454 38.451 38.000 -0.006 0.000 1.403 58 I HN 0.357 nan 8.210 nan 0.000 0.484 59 F N 5.409 125.409 119.950 0.083 0.000 2.377 59 F HA 0.287 4.814 4.527 -0.000 0.000 0.328 59 F C 1.499 177.403 175.800 0.173 0.000 1.094 59 F CA -0.406 57.648 58.000 0.089 0.000 1.093 59 F CB 1.229 40.260 39.000 0.051 0.000 1.214 59 F HN 0.423 nan 8.300 nan 0.000 0.518 60 K N 0.276 120.897 120.400 0.368 0.000 2.103 60 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 60 K C -0.193 176.611 176.600 0.339 0.000 1.052 60 K CA 1.171 57.633 56.287 0.293 0.000 0.945 60 K CB 0.250 32.866 32.500 0.194 0.000 0.722 60 K HN 0.472 nan 8.250 nan 0.000 0.443 61 E N 0.674 121.003 120.200 0.216 0.000 2.187 61 E HA 0.068 4.418 4.350 -0.000 0.000 0.268 61 E C 0.859 177.355 176.600 -0.173 0.000 0.896 61 E CA -0.266 56.146 56.400 0.020 0.000 0.766 61 E CB 2.213 31.925 29.700 0.020 0.000 1.142 61 E HN -0.174 nan 8.360 nan 0.000 0.408 62 V N 2.225 121.877 119.914 -0.437 0.000 2.332 62 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 62 V C 2.327 178.293 176.094 -0.213 0.000 1.055 62 V CA 2.603 64.660 62.300 -0.404 0.000 1.038 62 V CB -0.724 30.850 31.823 -0.416 0.000 0.651 62 V HN 0.748 nan 8.190 nan 0.000 0.450 63 S N -0.177 115.424 115.700 -0.165 0.000 2.400 63 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 63 S C 1.981 176.479 174.600 -0.169 0.000 1.025 63 S CA 1.840 59.968 58.200 -0.121 0.000 0.993 63 S CB -0.590 62.564 63.200 -0.076 0.000 0.808 63 S HN 0.548 nan 8.310 nan 0.000 0.478 64 S N 2.217 117.773 115.700 -0.240 0.000 2.387 64 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 64 S C 2.341 176.421 174.600 -0.867 0.000 1.026 64 S CA 0.803 58.732 58.200 -0.452 0.000 0.972 64 S CB -0.749 62.201 63.200 -0.416 0.000 0.814 64 S HN 0.788 nan 8.310 nan 0.000 0.477 65 A N 1.729 124.165 122.820 -0.640 0.000 1.877 65 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 65 A C 2.334 179.775 177.584 -0.237 0.000 1.186 65 A CA 2.091 53.886 52.037 -0.403 0.000 0.620 65 A CB -1.446 17.596 19.000 0.069 0.000 0.822 65 A HN 0.470 nan 8.150 nan 0.000 0.443 66 T N 0.962 115.471 114.554 -0.076 0.000 2.652 66 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 66 T C 1.829 176.420 174.700 -0.182 0.000 1.039 66 T CA 1.552 63.646 62.100 -0.011 0.000 1.153 66 T CB -0.488 68.410 68.868 0.051 0.000 0.863 66 T HN 0.498 nan 8.240 nan 0.000 0.428 67 N N 1.460 120.023 118.700 -0.229 0.000 2.149 67 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 67 N C 2.074 177.228 175.510 -0.594 0.000 1.019 67 N CA 1.295 54.197 53.050 -0.247 0.000 0.857 67 N CB -0.537 37.906 38.487 -0.073 0.000 0.997 67 N HN 0.457 nan 8.380 nan 0.000 0.426 68 A N 0.975 123.251 122.820 -0.907 0.000 1.898 68 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 68 A C 2.206 179.488 177.584 -0.502 0.000 1.181 68 A CA 0.813 52.105 52.037 -1.243 0.000 0.620 68 A CB -0.640 17.927 19.000 -0.723 0.000 0.819 68 A HN 0.225 nan 8.150 nan 0.000 0.442 69 L N 0.159 121.166 121.223 -0.360 0.000 1.994 69 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 69 L C 2.385 179.129 176.870 -0.210 0.000 1.071 69 L CA 2.085 56.762 54.840 -0.272 0.000 0.745 69 L CB -0.779 41.027 42.059 -0.420 0.000 0.892 69 L HN 0.367 nan 8.230 nan 0.000 0.431 70 R N -0.907 119.470 120.500 -0.206 0.000 2.081 70 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 70 R C 2.192 178.441 176.300 -0.084 0.000 1.131 70 R CA 1.618 57.644 56.100 -0.123 0.000 0.960 70 R CB -0.526 29.719 30.300 -0.092 0.000 0.856 70 R HN 0.412 nan 8.270 nan 0.000 0.436 71 S N 0.228 115.856 115.700 -0.120 0.000 2.395 71 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 71 S C 1.598 176.210 174.600 0.021 0.000 1.027 71 S CA 0.865 59.056 58.200 -0.016 0.000 0.965 71 S CB 0.182 63.431 63.200 0.082 0.000 0.812 71 S HN 0.181 nan 8.310 nan 0.000 0.482 72 M N 1.028 120.592 119.600 -0.059 0.000 2.431 72 M HA 0.289 4.769 4.480 -0.000 0.000 0.237 72 M C 0.375 176.713 176.300 0.063 0.000 1.130 72 M CA 0.067 55.358 55.300 -0.014 0.000 1.002 72 M CB -1.063 31.417 32.600 -0.200 0.000 1.524 72 M HN 0.176 nan 8.290 nan 0.000 0.482 73 Q N 1.180 120.996 119.800 0.027 0.000 2.274 73 Q HA 0.333 4.673 4.340 -0.000 0.000 0.280 73 Q C 1.192 177.231 176.000 0.065 0.000 1.047 73 Q CA 1.683 57.501 55.803 0.025 0.000 0.907 73 Q CB 0.158 28.889 28.738 -0.012 0.000 1.171 73 Q HN 0.676 nan 8.270 nan 0.000 0.381 74 G N 3.552 112.395 108.800 0.072 0.000 2.184 74 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 74 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 74 G C -0.058 174.908 174.900 0.110 0.000 0.975 74 G CA 0.068 45.211 45.100 0.072 0.000 0.642 74 G HN 0.674 nan 8.290 nan 0.000 0.536 75 F N 2.997 122.945 119.950 -0.003 0.000 2.608 75 F HA 0.451 4.978 4.527 0.000 0.000 0.380 75 F C -1.496 174.335 175.800 0.053 0.000 1.083 75 F CA -1.321 56.682 58.000 0.005 0.000 1.266 75 F CB 0.671 39.648 39.000 -0.038 0.000 1.076 75 F HN -0.001 nan 8.300 nan 0.000 0.574 76 P HA 0.116 nan 4.420 nan 0.000 0.276 76 P C -1.319 176.111 177.300 0.216 0.000 1.243 76 P CA 0.281 63.336 63.100 -0.075 0.000 0.768 76 P CB 0.265 31.817 31.700 -0.247 0.000 0.856 77 F N 4.694 124.708 119.950 0.106 0.000 2.617 77 F HA 0.304 4.831 4.527 0.000 0.000 0.325 77 F C -0.515 175.372 175.800 0.145 0.000 1.179 77 F CA -0.667 57.413 58.000 0.133 0.000 0.965 77 F CB 0.771 39.915 39.000 0.240 0.000 1.232 77 F HN 0.263 nan 8.300 nan 0.000 0.461 78 Y N 4.836 125.009 120.300 -0.211 0.000 3.305 78 Y HA -0.293 4.257 4.550 -0.000 0.000 0.212 78 Y C 0.781 176.660 175.900 -0.035 0.000 1.248 78 Y CA 1.262 59.264 58.100 -0.164 0.000 1.359 78 Y CB -1.808 36.535 38.460 -0.195 0.000 1.407 78 Y HN 0.725 nan 8.280 nan 0.000 0.572 79 D N -2.253 118.183 120.400 0.061 0.000 3.077 79 D HA -0.204 4.436 4.640 -0.000 0.000 0.212 79 D C 0.030 176.375 176.300 0.075 0.000 1.125 79 D CA 1.557 55.588 54.000 0.052 0.000 0.970 79 D CB -0.852 39.975 40.800 0.046 0.000 1.110 79 D HN 0.605 nan 8.370 nan 0.000 0.419 80 K N 0.192 120.668 120.400 0.127 0.000 2.427 80 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 80 K C -2.696 173.990 176.600 0.143 0.000 0.931 80 K CA -1.719 54.640 56.287 0.119 0.000 0.793 80 K CB 2.922 35.500 32.500 0.130 0.000 1.211 80 K HN -0.197 nan 8.250 nan 0.000 0.426 81 P HA 0.070 nan 4.420 nan 0.000 0.276 81 P C -0.480 176.882 177.300 0.103 0.000 1.264 81 P CA -0.001 63.154 63.100 0.092 0.000 0.769 81 P CB 0.530 32.258 31.700 0.047 0.000 0.840 82 M N 3.356 123.038 119.600 0.137 0.000 2.249 82 M HA 0.092 4.572 4.480 -0.000 0.000 0.340 82 M C 1.063 177.387 176.300 0.040 0.000 1.166 82 M CA 0.785 56.138 55.300 0.087 0.000 1.115 82 M CB 0.271 32.917 32.600 0.075 0.000 1.606 82 M HN 0.213 nan 8.290 nan 0.000 0.448 83 R N 4.076 124.575 120.500 -0.002 0.000 2.387 83 R HA 0.668 5.008 4.340 -0.000 0.000 0.314 83 R C -1.472 174.794 176.300 -0.056 0.000 0.958 83 R CA -0.385 55.705 56.100 -0.016 0.000 0.846 83 R CB 0.890 31.186 30.300 -0.006 0.000 1.147 83 R HN 0.736 nan 8.270 nan 0.000 0.447 84 I N 3.986 124.525 120.570 -0.053 0.000 2.608 84 I HA 0.366 4.536 4.170 -0.000 0.000 0.295 84 I C -0.308 175.747 176.117 -0.104 0.000 1.049 84 I CA -0.862 60.382 61.300 -0.093 0.000 1.063 84 I CB 2.316 40.254 38.000 -0.104 0.000 1.248 84 I HN 0.507 nan 8.210 nan 0.000 0.424 85 Q N 3.533 123.280 119.800 -0.088 0.000 2.565 85 Q HA 0.513 4.853 4.340 -0.000 0.000 0.294 85 Q C -1.742 174.209 176.000 -0.082 0.000 1.005 85 Q CA -1.095 54.643 55.803 -0.109 0.000 0.771 85 Q CB 1.748 30.499 28.738 0.021 0.000 1.486 85 Q HN 0.348 nan 8.270 nan 0.000 0.422 86 Y N 0.742 121.062 120.300 0.033 0.000 2.379 86 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 86 Y C 0.663 176.604 175.900 0.068 0.000 1.238 86 Y CA 0.008 58.133 58.100 0.042 0.000 1.405 86 Y CB 0.665 39.138 38.460 0.021 0.000 1.310 86 Y HN 0.740 nan 8.280 nan 0.000 0.569 87 A N 2.646 125.640 122.820 0.290 0.000 2.425 87 A HA 0.178 4.498 4.320 -0.000 0.000 0.249 87 A C 1.161 178.833 177.584 0.146 0.000 1.084 87 A CA -0.511 51.665 52.037 0.232 0.000 0.781 87 A CB 0.293 19.481 19.000 0.313 0.000 1.019 87 A HN 0.962 nan 8.150 nan 0.000 0.490 88 K N -0.084 120.360 120.400 0.073 0.000 2.147 88 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 88 K C 0.773 177.397 176.600 0.040 0.000 1.049 88 K CA 1.730 58.038 56.287 0.036 0.000 0.936 88 K CB -0.169 32.325 32.500 -0.011 0.000 0.722 88 K HN 0.925 nan 8.250 nan 0.000 0.446 89 T N -1.687 112.899 114.554 0.053 0.000 2.901 89 T HA 0.248 4.598 4.350 -0.000 0.000 0.293 89 T C -0.791 173.938 174.700 0.048 0.000 1.084 89 T CA -1.222 60.899 62.100 0.034 0.000 1.008 89 T CB 1.965 70.838 68.868 0.009 0.000 1.170 89 T HN -0.221 nan 8.240 nan 0.000 0.509 90 D N 1.663 122.080 120.400 0.027 0.000 2.399 90 D HA 0.345 4.985 4.640 -0.000 0.000 0.241 90 D C 0.269 176.567 176.300 -0.005 0.000 1.133 90 D CA 0.195 54.210 54.000 0.024 0.000 0.890 90 D CB 0.893 41.692 40.800 -0.003 0.000 1.201 90 D HN 0.543 nan 8.370 nan 0.000 0.432 91 S N 1.102 116.798 115.700 -0.006 0.000 2.592 91 S HA 0.024 4.494 4.470 -0.000 0.000 0.271 91 S C 0.907 175.470 174.600 -0.061 0.000 1.326 91 S CA -0.803 57.366 58.200 -0.052 0.000 1.024 91 S CB 0.907 64.084 63.200 -0.037 0.000 0.921 91 S HN 0.323 nan 8.310 nan 0.000 0.527 92 D N 1.633 121.988 120.400 -0.075 0.000 2.133 92 D HA -0.155 4.485 4.640 -0.000 0.000 0.192 92 D C 1.716 177.981 176.300 -0.058 0.000 1.001 92 D CA 1.191 55.153 54.000 -0.063 0.000 0.844 92 D CB -0.230 40.532 40.800 -0.063 0.000 0.944 92 D HN 0.471 nan 8.370 nan 0.000 0.447 93 I N 0.610 121.145 120.570 -0.058 0.000 2.248 93 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 93 I C 1.980 178.053 176.117 -0.073 0.000 1.107 93 I CA 0.803 62.070 61.300 -0.054 0.000 1.373 93 I CB 0.076 38.050 38.000 -0.044 0.000 1.055 93 I HN 0.017 nan 8.210 nan 0.000 0.418 94 I N 0.201 120.714 120.570 -0.095 0.000 2.584 94 I HA -0.112 4.058 4.170 -0.000 0.000 0.255 94 I C 2.706 178.746 176.117 -0.128 0.000 1.145 94 I CA 1.160 62.361 61.300 -0.164 0.000 1.462 94 I CB -1.367 36.502 38.000 -0.219 0.000 1.102 94 I HN 0.135 nan 8.210 nan 0.000 0.433 95 A N 0.889 123.660 122.820 -0.082 0.000 1.872 95 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 95 A C 2.111 179.664 177.584 -0.051 0.000 1.187 95 A CA 1.235 53.236 52.037 -0.059 0.000 0.614 95 A CB -0.358 18.615 19.000 -0.045 0.000 0.826 95 A HN 0.161 nan 8.150 nan 0.000 0.442 96 K N -0.812 119.559 120.400 -0.049 0.000 2.555 96 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 96 K C 0.851 177.427 176.600 -0.040 0.000 1.032 96 K CA 0.135 56.399 56.287 -0.039 0.000 1.004 96 K CB -0.257 32.222 32.500 -0.035 0.000 0.804 96 K HN 0.678 nan 8.250 nan 0.000 0.496 97 M N 0.000 119.568 119.600 -0.053 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 97 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411