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 1is7_1_M DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 P HA 0.039 nan 4.420 nan 0.000 0.221 2 P C -0.215 177.078 177.300 -0.013 0.000 1.155 2 P CA 1.157 64.186 63.100 -0.117 0.000 0.812 2 P CB 0.382 31.983 31.700 -0.164 0.000 0.801 3 Y N -0.169 120.303 120.300 0.287 0.000 2.352 3 Y HA 0.493 5.044 4.550 0.000 0.000 0.326 3 Y C 0.372 176.387 175.900 0.193 0.000 1.166 3 Y CA -1.049 57.217 58.100 0.276 0.000 1.182 3 Y CB 1.332 39.908 38.460 0.193 0.000 1.216 3 Y HN -0.210 nan 8.280 nan 0.000 0.474 4 L N 3.408 124.827 121.223 0.327 0.000 2.434 4 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 4 L C -1.829 175.107 176.870 0.110 0.000 0.983 4 L CA -0.653 54.243 54.840 0.094 0.000 0.820 4 L CB 2.036 43.958 42.059 -0.229 0.000 1.361 4 L HN 0.530 nan 8.230 nan 0.000 0.410 5 L N 5.656 126.924 121.223 0.076 0.000 2.376 5 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 5 L C -0.603 176.326 176.870 0.099 0.000 0.987 5 L CA -0.598 54.303 54.840 0.100 0.000 0.828 5 L CB 1.783 43.893 42.059 0.085 0.000 1.249 5 L HN 0.629 nan 8.230 nan 0.000 0.409 6 I N 0.681 121.344 120.570 0.156 0.000 3.002 6 I HA 0.951 5.121 4.170 -0.000 0.000 0.310 6 I C -0.329 175.967 176.117 0.298 0.000 1.087 6 I CA -0.416 60.983 61.300 0.165 0.000 1.017 6 I CB 2.436 40.481 38.000 0.074 0.000 1.226 6 I HN 0.637 nan 8.210 nan 0.000 0.443 7 S N 1.789 117.651 115.700 0.271 0.000 2.587 7 S HA 0.725 5.195 4.470 -0.000 0.000 0.269 7 S C -0.825 173.934 174.600 0.265 0.000 1.154 7 S CA -0.544 57.845 58.200 0.315 0.000 0.824 7 S CB 1.863 65.167 63.200 0.174 0.000 1.118 7 S HN 1.040 nan 8.310 nan 0.000 0.462 8 T N 0.177 114.895 114.554 0.274 0.000 2.841 8 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 8 T C -1.920 172.856 174.700 0.127 0.000 1.166 8 T CA -0.426 61.791 62.100 0.195 0.000 1.007 8 T CB 1.970 70.980 68.868 0.237 0.000 1.253 8 T HN 0.762 nan 8.240 nan 0.000 0.511 9 Q N 1.394 121.246 119.800 0.087 0.000 2.433 9 Q HA 0.618 4.958 4.340 -0.000 0.000 0.279 9 Q C 0.637 176.663 176.000 0.043 0.000 1.105 9 Q CA -0.856 54.978 55.803 0.052 0.000 0.815 9 Q CB 2.551 31.311 28.738 0.035 0.000 1.403 9 Q HN 0.802 nan 8.270 nan 0.000 0.435 10 I N -1.524 119.062 120.570 0.028 0.000 4.473 10 I HA -0.425 3.745 4.170 -0.000 0.000 0.062 10 I C 0.205 176.339 176.117 0.029 0.000 0.603 10 I CA 1.609 62.922 61.300 0.022 0.000 0.966 10 I CB -0.687 37.323 38.000 0.018 0.000 0.870 10 I HN 0.553 nan 8.210 nan 0.000 0.168 11 R N 0.658 121.184 120.500 0.043 0.000 2.673 11 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 11 R C 0.387 176.734 176.300 0.079 0.000 0.991 11 R CA -0.328 55.803 56.100 0.051 0.000 0.896 11 R CB 1.681 32.004 30.300 0.039 0.000 1.201 11 R HN 0.454 nan 8.270 nan 0.000 0.457 12 M N 0.270 119.928 119.600 0.095 0.000 2.476 12 M HA 0.115 4.595 4.480 -0.000 0.000 0.262 12 M C 0.717 177.079 176.300 0.103 0.000 1.111 12 M CA 1.024 56.410 55.300 0.145 0.000 1.127 12 M CB 0.157 32.872 32.600 0.192 0.000 1.376 12 M HN 0.273 nan 8.290 nan 0.000 0.465 13 E N 1.699 121.941 120.200 0.070 0.000 2.512 13 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 13 E C 0.263 176.885 176.600 0.037 0.000 1.083 13 E CA 0.147 56.576 56.400 0.047 0.000 0.873 13 E CB -0.011 29.712 29.700 0.038 0.000 0.897 13 E HN 0.409 nan 8.360 nan 0.000 0.514 14 V N -0.824 119.116 119.914 0.043 0.000 3.178 14 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 14 V C -0.059 176.062 176.094 0.044 0.000 1.262 14 V CA -0.285 62.037 62.300 0.036 0.000 1.030 14 V CB 1.945 33.786 31.823 0.031 0.000 1.074 14 V HN 0.172 nan 8.190 nan 0.000 0.438 15 G N 3.298 112.123 108.800 0.041 0.000 2.509 15 G HA2 0.629 4.589 3.960 -0.000 0.000 0.269 15 G HA3 0.629 4.589 3.960 -0.000 0.000 0.269 15 G C -2.401 172.528 174.900 0.048 0.000 1.416 15 G CA -0.873 44.259 45.100 0.053 0.000 1.052 15 G HN 0.741 nan 8.290 nan 0.000 0.542 16 P HA 0.266 nan 4.420 nan 0.000 0.273 16 P C -0.773 176.585 177.300 0.098 0.000 1.250 16 P CA 0.077 63.231 63.100 0.089 0.000 0.793 16 P CB 0.966 32.708 31.700 0.069 0.000 1.011 17 T N 2.015 116.644 114.554 0.125 0.000 2.812 17 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 17 T C 0.174 174.965 174.700 0.152 0.000 0.990 17 T CA -0.494 61.674 62.100 0.113 0.000 0.960 17 T CB 0.599 69.498 68.868 0.051 0.000 0.948 17 T HN 0.233 nan 8.240 nan 0.000 0.438 18 M N 3.794 123.487 119.600 0.156 0.000 2.162 18 M HA 0.204 4.684 4.480 -0.000 0.000 0.356 18 M C 1.189 177.575 176.300 0.144 0.000 1.303 18 M CA -0.234 55.173 55.300 0.179 0.000 1.116 18 M CB 0.755 33.454 32.600 0.165 0.000 1.632 18 M HN 0.585 nan 8.290 nan 0.000 0.469 19 V N 0.367 120.369 119.914 0.148 0.000 3.477 19 V HA 0.676 4.796 4.120 -0.000 0.000 0.297 19 V C 0.492 176.638 176.094 0.085 0.000 1.433 19 V CA 0.380 62.725 62.300 0.076 0.000 1.052 19 V CB 0.261 32.095 31.823 0.018 0.000 0.895 19 V HN 0.900 nan 8.190 nan 0.000 0.438 20 G N 0.452 109.368 108.800 0.194 0.000 2.489 20 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 20 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 20 G C -1.951 173.155 174.900 0.344 0.000 1.487 20 G CA 0.002 45.240 45.100 0.231 0.000 0.795 20 G HN 0.311 nan 8.290 nan 0.000 0.513 21 D N -0.972 119.604 120.400 0.295 0.000 2.588 21 D HA 0.281 4.921 4.640 -0.000 0.000 0.268 21 D C 0.843 177.303 176.300 0.267 0.000 1.176 21 D CA -0.550 53.598 54.000 0.246 0.000 1.080 21 D CB 2.023 42.908 40.800 0.142 0.000 1.186 21 D HN 0.483 nan 8.370 nan 0.000 0.619 22 E N -1.009 119.244 120.200 0.089 0.000 2.160 22 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 22 E C 0.664 177.213 176.600 -0.086 0.000 0.991 22 E CA 1.062 57.427 56.400 -0.059 0.000 0.810 22 E CB 0.029 29.595 29.700 -0.224 0.000 0.742 22 E HN 0.361 nan 8.360 nan 0.000 0.466 23 H N -0.045 119.125 119.070 0.167 0.000 2.605 23 H HA 0.283 4.839 4.556 -0.000 0.000 0.308 23 H C -0.194 175.199 175.328 0.108 0.000 1.080 23 H CA -0.119 56.001 56.048 0.119 0.000 1.119 23 H CB 0.195 30.011 29.762 0.090 0.000 1.479 23 H HN -0.060 nan 8.280 nan 0.000 0.537 24 S N 0.891 116.710 115.700 0.198 0.000 2.617 24 S HA -0.010 4.460 4.470 -0.000 0.000 0.269 24 S C 0.459 175.061 174.600 0.004 0.000 1.292 24 S CA -0.696 57.553 58.200 0.081 0.000 1.010 24 S CB 1.530 64.730 63.200 -0.000 0.000 0.944 24 S HN 0.384 nan 8.310 nan 0.000 0.536 25 D N 1.688 122.074 120.400 -0.023 0.000 2.382 25 D HA 0.079 4.718 4.640 -0.000 0.000 0.259 25 D C -1.720 174.510 176.300 -0.118 0.000 1.224 25 D CA -1.534 52.447 54.000 -0.032 0.000 0.894 25 D CB 1.004 41.806 40.800 0.002 0.000 1.127 25 D HN 0.074 nan 8.370 nan 0.000 0.487 26 P HA -0.134 nan 4.420 nan 0.000 0.216 26 P C 0.899 178.131 177.300 -0.113 0.000 1.150 26 P CA 1.141 64.170 63.100 -0.119 0.000 0.837 26 P CB 0.340 32.020 31.700 -0.032 0.000 0.786 27 E N -0.771 119.389 120.200 -0.068 0.000 2.028 27 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 27 E C 1.932 178.493 176.600 -0.064 0.000 0.988 27 E CA 0.792 57.162 56.400 -0.051 0.000 0.799 27 E CB -0.868 28.817 29.700 -0.025 0.000 0.755 27 E HN 0.099 nan 8.360 nan 0.000 0.447 28 L N 1.082 122.268 121.223 -0.061 0.000 2.012 28 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 28 L C 2.189 178.983 176.870 -0.126 0.000 1.073 28 L CA 1.739 56.544 54.840 -0.059 0.000 0.748 28 L CB -0.376 41.665 42.059 -0.030 0.000 0.891 28 L HN 0.136 nan 8.230 nan 0.000 0.431 29 M N -0.998 118.469 119.600 -0.222 0.000 2.108 29 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 29 M C 2.326 178.518 176.300 -0.180 0.000 1.066 29 M CA 1.786 56.899 55.300 -0.312 0.000 1.107 29 M CB -1.403 30.773 32.600 -0.707 0.000 1.356 29 M HN 0.505 nan 8.290 nan 0.000 0.406 30 Q N 0.190 119.910 119.800 -0.135 0.000 2.124 30 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 30 Q C 1.994 177.959 176.000 -0.059 0.000 0.977 30 Q CA 1.404 57.162 55.803 -0.075 0.000 0.850 30 Q CB 0.046 28.752 28.738 -0.053 0.000 0.901 30 Q HN 0.589 nan 8.270 nan 0.000 0.429 31 Q N -0.158 119.607 119.800 -0.058 0.000 2.170 31 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 31 Q C 1.913 177.887 176.000 -0.044 0.000 0.976 31 Q CA 1.013 56.792 55.803 -0.040 0.000 0.858 31 Q CB 0.066 28.788 28.738 -0.027 0.000 0.907 31 Q HN 0.421 nan 8.270 nan 0.000 0.433 32 L N -1.033 120.153 121.223 -0.062 0.000 2.509 32 L HA 0.117 4.457 4.340 -0.000 0.000 0.222 32 L C 1.059 177.895 176.870 -0.055 0.000 1.123 32 L CA 0.357 55.160 54.840 -0.061 0.000 0.856 32 L CB -0.033 41.978 42.059 -0.078 0.000 0.985 32 L HN 0.381 nan 8.230 nan 0.000 0.456 33 G N 0.809 109.575 108.800 -0.057 0.000 2.198 33 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 33 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 33 G C 0.288 175.145 174.900 -0.072 0.000 1.042 33 G CA 0.105 45.174 45.100 -0.053 0.000 0.791 33 G HN 0.481 nan 8.290 nan 0.000 0.502 34 A N -0.039 122.737 122.820 -0.074 0.000 2.401 34 A HA 0.776 5.095 4.320 -0.000 0.000 0.259 34 A C 0.868 178.405 177.584 -0.078 0.000 1.103 34 A CA 0.746 52.735 52.037 -0.081 0.000 0.789 34 A CB 0.614 19.603 19.000 -0.019 0.000 1.035 34 A HN 0.984 nan 8.150 nan 0.000 0.491 35 S N 0.869 116.367 115.700 -0.337 0.000 2.672 35 S HA 0.517 4.987 4.470 -0.000 0.000 0.276 35 S C 0.096 174.550 174.600 -0.244 0.000 1.207 35 S CA -0.616 57.364 58.200 -0.366 0.000 1.002 35 S CB 1.121 63.900 63.200 -0.702 0.000 0.998 35 S HN 0.730 nan 8.310 nan 0.000 0.542 36 K N 0.749 121.068 120.400 -0.134 0.000 2.328 36 K HA 0.658 4.978 4.320 -0.000 0.000 0.246 36 K C -0.853 175.758 176.600 0.018 0.000 0.955 36 K CA -0.833 55.330 56.287 -0.207 0.000 0.817 36 K CB 1.171 33.446 32.500 -0.376 0.000 1.208 36 K HN 0.836 nan 8.250 nan 0.000 0.432 37 R N 1.367 121.907 120.500 0.067 0.000 2.765 37 R HA 0.324 4.664 4.340 -0.000 0.000 0.277 37 R C -1.898 174.361 176.300 -0.069 0.000 1.028 37 R CA -1.114 55.035 56.100 0.083 0.000 0.860 37 R CB 1.092 31.466 30.300 0.123 0.000 1.270 37 R HN 0.576 nan 8.270 nan 0.000 0.484 38 R N 2.324 122.670 120.500 -0.255 0.000 2.467 38 R HA 0.324 4.664 4.340 -0.000 0.000 0.299 38 R C -1.075 174.990 176.300 -0.392 0.000 1.120 38 R CA -0.621 55.148 56.100 -0.552 0.000 0.940 38 R CB 1.916 31.610 30.300 -1.011 0.000 1.161 38 R HN 0.463 nan 8.270 nan 0.000 0.506 39 V N 5.491 125.177 119.914 -0.380 0.000 2.673 39 V HA -0.024 4.096 4.120 -0.000 0.000 0.303 39 V C 1.253 177.186 176.094 -0.268 0.000 1.046 39 V CA -0.008 62.126 62.300 -0.277 0.000 1.126 39 V CB 0.783 32.457 31.823 -0.248 0.000 0.934 39 V HN 0.751 nan 8.190 nan 0.000 0.487 40 L N 4.688 125.801 121.223 -0.185 0.000 2.615 40 L HA 0.163 4.503 4.340 -0.000 0.000 0.284 40 L C 1.446 178.228 176.870 -0.146 0.000 1.237 40 L CA 1.542 56.292 54.840 -0.150 0.000 0.905 40 L CB 0.023 42.021 42.059 -0.103 0.000 1.149 40 L HN 1.068 nan 8.230 nan 0.000 0.499 41 G N 2.909 111.628 108.800 -0.134 0.000 2.320 41 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 41 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 41 G C 0.351 175.177 174.900 -0.125 0.000 1.033 41 G CA 0.272 45.309 45.100 -0.105 0.000 0.620 41 G HN 0.693 nan 8.290 nan 0.000 0.517 42 N N 0.948 119.509 118.700 -0.231 0.000 2.518 42 N HA 0.390 5.130 4.740 -0.000 0.000 0.283 42 N C 0.454 175.778 175.510 -0.310 0.000 1.119 42 N CA 0.210 53.067 53.050 -0.322 0.000 0.983 42 N CB 0.280 38.301 38.487 -0.777 0.000 1.139 42 N HN 0.646 nan 8.380 nan 0.000 0.465 43 N N 1.684 120.339 118.700 -0.074 0.000 2.575 43 N HA 0.159 4.899 4.740 -0.000 0.000 0.275 43 N C -1.252 174.340 175.510 0.137 0.000 1.202 43 N CA -0.465 52.592 53.050 0.011 0.000 0.945 43 N CB -0.136 38.410 38.487 0.098 0.000 1.247 43 N HN 0.362 nan 8.380 nan 0.000 0.510 44 F N -3.348 116.522 119.950 -0.133 0.000 2.725 44 F HA 0.464 4.991 4.527 -0.000 0.000 0.309 44 F C -1.829 173.866 175.800 -0.176 0.000 1.132 44 F CA -1.717 56.235 58.000 -0.080 0.000 0.957 44 F CB 0.610 39.599 39.000 -0.018 0.000 1.286 44 F HN -0.256 nan 8.300 nan 0.000 0.440 45 Y N 1.128 121.457 120.300 0.048 0.000 2.376 45 Y HA 0.565 5.115 4.550 -0.000 0.000 0.325 45 Y C 0.057 175.983 175.900 0.043 0.000 1.199 45 Y CA -0.552 57.502 58.100 -0.077 0.000 1.206 45 Y CB 1.525 39.894 38.460 -0.151 0.000 1.229 45 Y HN 0.707 nan 8.280 nan 0.000 0.480 46 E N 0.822 121.085 120.200 0.107 0.000 2.340 46 E HA 0.405 4.755 4.350 -0.000 0.000 0.273 46 E C -2.162 174.462 176.600 0.039 0.000 0.891 46 E CA -0.991 55.501 56.400 0.152 0.000 0.757 46 E CB 1.700 31.540 29.700 0.234 0.000 1.231 46 E HN 0.578 nan 8.360 nan 0.000 0.439 47 Y N 1.712 122.124 120.300 0.186 0.000 2.328 47 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 47 Y C -0.530 175.469 175.900 0.165 0.000 1.008 47 Y CA -0.554 57.615 58.100 0.116 0.000 1.129 47 Y CB 1.160 39.645 38.460 0.042 0.000 1.185 47 Y HN 0.539 nan 8.280 nan 0.000 0.476 48 Y N 0.283 120.688 120.300 0.175 0.000 2.633 48 Y HA 0.919 5.469 4.550 -0.000 0.000 0.339 48 Y C -1.783 174.169 175.900 0.087 0.000 1.045 48 Y CA -1.610 56.555 58.100 0.109 0.000 1.098 48 Y CB 1.153 39.656 38.460 0.071 0.000 1.296 48 Y HN 0.285 nan 8.280 nan 0.000 0.494 49 V N 1.163 121.205 119.914 0.214 0.000 3.012 49 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 49 V C -0.657 175.543 176.094 0.176 0.000 1.166 49 V CA -0.952 61.400 62.300 0.087 0.000 0.974 49 V CB 2.255 34.095 31.823 0.028 0.000 1.040 49 V HN 0.895 nan 8.190 nan 0.000 0.428 50 N N 1.435 120.211 118.700 0.128 0.000 2.461 50 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 50 N C 0.059 175.606 175.510 0.063 0.000 1.134 50 N CA 0.250 53.369 53.050 0.116 0.000 0.878 50 N CB 0.070 38.617 38.487 0.099 0.000 0.972 50 N HN 0.627 nan 8.380 nan 0.000 0.456 51 D N 0.518 120.942 120.400 0.039 0.000 2.329 51 D HA 0.199 4.838 4.640 -0.000 0.000 0.246 51 D C -2.328 173.975 176.300 0.004 0.000 1.111 51 D CA -1.351 52.656 54.000 0.011 0.000 0.941 51 D CB 0.576 41.369 40.800 -0.011 0.000 1.169 51 D HN -0.017 nan 8.370 nan 0.000 0.441 52 P HA 0.091 nan 4.420 nan 0.000 0.275 52 P C -1.688 175.567 177.300 -0.075 0.000 1.228 52 P CA -1.031 62.059 63.100 -0.016 0.000 0.786 52 P CB 0.390 32.084 31.700 -0.011 0.000 0.927 53 P HA -0.226 nan 4.420 nan 0.000 0.217 53 P C 1.478 178.545 177.300 -0.388 0.000 1.148 53 P CA 1.631 64.541 63.100 -0.316 0.000 0.834 53 P CB 0.171 31.584 31.700 -0.478 0.000 0.783 54 R N -0.446 119.905 120.500 -0.248 0.000 2.081 54 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 54 R C 2.339 178.547 176.300 -0.154 0.000 1.131 54 R CA 1.302 57.284 56.100 -0.196 0.000 0.960 54 R CB -0.473 29.774 30.300 -0.088 0.000 0.856 54 R HN 0.085 nan 8.270 nan 0.000 0.436 55 I N 0.575 121.077 120.570 -0.113 0.000 2.226 55 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 55 I C 2.372 178.428 176.117 -0.102 0.000 1.100 55 I CA 1.100 62.350 61.300 -0.083 0.000 1.374 55 I CB -0.972 36.995 38.000 -0.055 0.000 1.057 55 I HN 0.040 nan 8.210 nan 0.000 0.413 56 V N 0.909 120.743 119.914 -0.134 0.000 2.490 56 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 56 V C 2.551 178.546 176.094 -0.166 0.000 1.061 56 V CA 1.231 63.447 62.300 -0.139 0.000 1.064 56 V CB -0.515 31.218 31.823 -0.150 0.000 0.670 56 V HN 0.340 nan 8.190 nan 0.000 0.461 57 L N -0.472 120.617 121.223 -0.224 0.000 2.109 57 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 57 L C 2.356 179.163 176.870 -0.105 0.000 1.086 57 L CA 1.318 56.033 54.840 -0.208 0.000 0.760 57 L CB -0.603 41.278 42.059 -0.297 0.000 0.910 57 L HN 0.329 nan 8.230 nan 0.000 0.437 58 D N 0.350 120.697 120.400 -0.088 0.000 2.097 58 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 58 D C 2.167 178.450 176.300 -0.029 0.000 0.984 58 D CA 1.154 55.126 54.000 -0.046 0.000 0.826 58 D CB -0.053 40.723 40.800 -0.041 0.000 0.973 58 D HN 0.221 nan 8.370 nan 0.000 0.460 59 K N 0.102 120.478 120.400 -0.039 0.000 2.063 59 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 59 K C 2.004 178.604 176.600 0.001 0.000 1.048 59 K CA 0.583 56.856 56.287 -0.024 0.000 0.928 59 K CB -0.172 32.305 32.500 -0.038 0.000 0.713 59 K HN 0.039 nan 8.250 nan 0.000 0.442 60 L N 1.525 122.739 121.223 -0.015 0.000 2.191 60 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 60 L C 2.287 179.251 176.870 0.157 0.000 1.103 60 L CA 1.614 56.477 54.840 0.039 0.000 0.769 60 L CB -0.596 41.416 42.059 -0.078 0.000 0.908 60 L HN 0.246 nan 8.230 nan 0.000 0.438 61 E N -1.556 118.690 120.200 0.078 0.000 2.107 61 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 61 E C 2.299 178.931 176.600 0.054 0.000 0.982 61 E CA 1.172 57.617 56.400 0.076 0.000 0.809 61 E CB -0.041 29.680 29.700 0.035 0.000 0.756 61 E HN 0.513 nan 8.360 nan 0.000 0.459 62 C N 0.759 120.083 119.300 0.040 0.000 2.422 62 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 62 C C 2.194 177.200 174.990 0.027 0.000 1.305 62 C CA 0.548 59.579 59.018 0.022 0.000 1.757 62 C CB -1.013 26.734 27.740 0.013 0.000 1.962 62 C HN 0.315 nan 8.230 nan 0.000 0.499 63 R N 0.348 120.895 120.500 0.078 0.000 2.335 63 R HA 0.274 4.614 4.340 -0.000 0.000 0.223 63 R C 1.472 177.750 176.300 -0.037 0.000 0.940 63 R CA 0.666 56.813 56.100 0.079 0.000 1.086 63 R CB -0.499 29.924 30.300 0.205 0.000 1.073 63 R HN 0.541 nan 8.270 nan 0.000 0.504 64 G N -0.850 107.918 108.800 -0.054 0.000 2.141 64 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.231 64 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.231 64 G C -0.113 174.608 174.900 -0.298 0.000 0.984 64 G CA -0.434 44.546 45.100 -0.201 0.000 0.660 64 G HN 0.230 nan 8.290 nan 0.000 0.525 65 F N 0.294 120.209 119.950 -0.057 0.000 2.397 65 F HA 0.774 5.301 4.527 -0.000 0.000 0.331 65 F C 0.857 176.648 175.800 -0.015 0.000 1.090 65 F CA -0.720 57.251 58.000 -0.049 0.000 1.065 65 F CB 1.377 40.360 39.000 -0.028 0.000 1.184 65 F HN 0.099 nan 8.300 nan 0.000 0.499 66 R N 1.114 121.739 120.500 0.208 0.000 2.750 66 R HA 0.654 4.994 4.340 -0.000 0.000 0.281 66 R C -1.725 174.693 176.300 0.198 0.000 0.972 66 R CA -0.813 55.381 56.100 0.157 0.000 0.912 66 R CB 1.931 32.296 30.300 0.109 0.000 1.187 66 R HN 0.520 nan 8.270 nan 0.000 0.464 67 V N 6.168 126.184 119.914 0.170 0.000 2.479 67 V HA 0.044 4.164 4.120 -0.000 0.000 0.281 67 V C 1.195 177.405 176.094 0.193 0.000 1.031 67 V CA 0.345 62.768 62.300 0.206 0.000 1.038 67 V CB 1.092 33.047 31.823 0.220 0.000 0.981 67 V HN 0.791 nan 8.190 nan 0.000 0.478 68 L N 3.381 124.730 121.223 0.210 0.000 2.316 68 L HA 0.254 4.594 4.340 -0.000 0.000 0.207 68 L C 0.993 177.939 176.870 0.125 0.000 1.070 68 L CA 0.769 55.710 54.840 0.169 0.000 0.820 68 L CB 0.442 42.620 42.059 0.199 0.000 0.992 68 L HN 0.674 nan 8.230 nan 0.000 0.466 69 S N -0.552 115.225 115.700 0.128 0.000 2.537 69 S HA 0.560 5.029 4.470 -0.000 0.000 0.270 69 S C -1.280 173.335 174.600 0.024 0.000 1.142 69 S CA -0.585 57.652 58.200 0.062 0.000 0.870 69 S CB 1.871 65.086 63.200 0.025 0.000 1.112 69 S HN 0.089 nan 8.310 nan 0.000 0.466 70 M N 3.480 123.032 119.600 -0.080 0.000 2.327 70 M HA 0.615 5.095 4.480 -0.000 0.000 0.298 70 M C -1.358 174.779 176.300 -0.272 0.000 1.065 70 M CA -0.086 55.026 55.300 -0.314 0.000 0.916 70 M CB 1.980 34.325 32.600 -0.426 0.000 1.630 70 M HN 0.711 nan 8.290 nan 0.000 0.442 71 T N 2.440 116.799 114.554 -0.325 0.000 2.868 71 T HA 0.778 5.128 4.350 -0.000 0.000 0.306 71 T C -0.791 173.767 174.700 -0.237 0.000 1.224 71 T CA -0.346 61.622 62.100 -0.221 0.000 1.012 71 T CB 1.810 70.595 68.868 -0.138 0.000 1.221 71 T HN 0.905 nan 8.240 nan 0.000 0.499 72 G N 0.420 109.120 108.800 -0.166 0.000 2.410 72 G HA2 0.690 4.650 3.960 -0.000 0.000 0.330 72 G HA3 0.690 4.650 3.960 -0.000 0.000 0.330 72 G C -1.222 173.621 174.900 -0.094 0.000 1.142 72 G CA -0.559 44.459 45.100 -0.136 0.000 0.902 72 G HN 1.037 nan 8.290 nan 0.000 0.491 73 V N 1.465 121.334 119.914 -0.074 0.000 2.739 73 V HA 0.613 4.733 4.120 -0.000 0.000 0.293 73 V C 0.670 176.740 176.094 -0.039 0.000 1.199 73 V CA 1.186 63.454 62.300 -0.053 0.000 0.931 73 V CB 0.974 32.766 31.823 -0.052 0.000 1.052 73 V HN 2.482 nan 8.190 nan 0.000 0.441 74 G N 6.219 115.001 108.800 -0.031 0.000 2.591 74 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.298 74 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.298 74 G C 0.293 175.180 174.900 -0.021 0.000 1.195 74 G CA 0.754 45.841 45.100 -0.021 0.000 0.989 74 G HN 1.060 nan 8.290 nan 0.000 0.551 75 Q N 1.329 121.120 119.800 -0.014 0.000 2.189 75 Q HA 0.296 4.636 4.340 -0.000 0.000 0.221 75 Q C 0.156 176.151 176.000 -0.007 0.000 0.848 75 Q CA 0.466 56.263 55.803 -0.010 0.000 1.007 75 Q CB 0.634 29.371 28.738 -0.003 0.000 1.116 75 Q HN 0.495 nan 8.270 nan 0.000 0.481 76 T N 1.213 115.756 114.554 -0.017 0.000 2.779 76 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 76 T C -0.719 173.946 174.700 -0.059 0.000 0.987 76 T CA -0.471 61.620 62.100 -0.014 0.000 0.966 76 T CB 1.285 70.152 68.868 -0.002 0.000 0.933 76 T HN 0.013 nan 8.240 nan 0.000 0.442 77 L N 5.471 126.653 121.223 -0.069 0.000 2.264 77 L HA 0.645 4.985 4.340 -0.000 0.000 0.289 77 L C -0.880 175.829 176.870 -0.268 0.000 1.044 77 L CA -0.405 54.291 54.840 -0.240 0.000 0.807 77 L CB 0.905 42.815 42.059 -0.248 0.000 1.192 77 L HN 0.428 nan 8.230 nan 0.000 0.425 78 V N 4.929 124.617 119.914 -0.376 0.000 2.540 78 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 78 V C -0.787 175.131 176.094 -0.293 0.000 1.035 78 V CA -0.762 61.428 62.300 -0.184 0.000 0.873 78 V CB 1.888 33.664 31.823 -0.078 0.000 0.992 78 V HN 0.661 nan 8.190 nan 0.000 0.428 79 W N 2.858 124.169 121.300 0.018 0.000 2.529 79 W HA 0.459 5.119 4.660 -0.000 0.000 0.321 79 W C -0.350 176.191 176.519 0.035 0.000 1.047 79 W CA -0.695 56.666 57.345 0.027 0.000 1.216 79 W CB 1.920 31.395 29.460 0.025 0.000 1.357 79 W HN 0.583 nan 8.180 nan 0.000 0.489 80 C N 6.498 125.945 119.300 0.246 0.000 2.251 80 C HA 0.684 5.144 4.460 -0.000 0.000 0.323 80 C C -0.272 174.879 174.990 0.269 0.000 1.241 80 C CA -0.282 58.857 59.018 0.203 0.000 1.601 80 C CB -1.330 26.480 27.740 0.116 0.000 2.251 80 C HN 0.492 nan 8.230 nan 0.000 0.488 81 L N 5.324 126.716 121.223 0.282 0.000 2.334 81 L HA 0.605 4.945 4.340 -0.000 0.000 0.272 81 L C -0.112 177.036 176.870 0.463 0.000 1.020 81 L CA -0.210 54.819 54.840 0.315 0.000 0.812 81 L CB 1.299 43.473 42.059 0.191 0.000 1.264 81 L HN 0.711 nan 8.230 nan 0.000 0.439 82 H N 0.863 120.107 119.070 0.289 0.000 2.600 82 H HA 0.445 5.001 4.556 -0.000 0.000 0.357 82 H C -0.244 175.125 175.328 0.069 0.000 1.106 82 H CA -0.663 55.447 56.048 0.104 0.000 1.193 82 H CB 1.727 31.473 29.762 -0.027 0.000 1.594 82 H HN 0.598 nan 8.280 nan 0.000 0.526 83 K N 2.359 122.383 120.400 -0.627 0.000 3.134 83 K HA 0.294 4.614 4.320 -0.000 0.000 0.164 83 K C -0.472 175.664 176.600 -0.774 0.000 1.133 83 K CA 0.158 55.958 56.287 -0.812 0.000 1.402 83 K CB 0.317 32.202 32.500 -1.026 0.000 1.945 83 K HN 0.616 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.812 120.200 -0.647 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.162 56.400 -0.396 0.000 0.976 84 E CB 0.000 29.539 29.700 -0.269 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440