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 3e0z_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXITSIARQS IILKCLRQKS VLVSNYELYY TAGLAKKCFG IAVDADXEPK DATA SEQUENCE QLLEELQKHI DKVSPADEQE KYLIHLLGNY EPDDTHDEQT VELFHXGETE DATA SEQUENCE EHIWQVSI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 0 G C 0.000 174.843 174.900 -0.096 0.000 0.946 0 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 3 T N -1.607 112.827 114.554 -0.199 0.000 2.746 3 T HA -0.087 4.271 4.350 0.015 0.000 0.267 3 T C 1.839 176.454 174.700 -0.142 0.000 1.039 3 T CA 2.004 64.021 62.100 -0.138 0.000 1.142 3 T CB -0.637 68.181 68.868 -0.083 0.000 0.866 3 T HN 0.223 nan 8.240 nan 0.000 0.444 4 S N 1.427 117.054 115.700 -0.121 0.000 2.368 4 S HA 0.141 4.620 4.470 0.015 0.000 0.224 4 S C 2.011 176.540 174.600 -0.119 0.000 1.029 4 S CA 1.072 59.202 58.200 -0.116 0.000 0.988 4 S CB -0.463 62.687 63.200 -0.082 0.000 0.838 4 S HN 0.494 nan 8.310 nan 0.000 0.462 5 I N 1.776 122.287 120.570 -0.099 0.000 2.226 5 I HA -0.196 3.983 4.170 0.015 0.000 0.245 5 I C 2.698 178.775 176.117 -0.067 0.000 1.100 5 I CA 1.144 62.402 61.300 -0.070 0.000 1.374 5 I CB -0.469 37.498 38.000 -0.054 0.000 1.057 5 I HN 0.260 nan 8.210 nan 0.000 0.413 6 A N 0.738 123.510 122.820 -0.080 0.000 1.930 6 A HA -0.230 4.099 4.320 0.015 0.000 0.217 6 A C 2.442 179.935 177.584 -0.153 0.000 1.175 6 A CA 1.681 53.695 52.037 -0.038 0.000 0.627 6 A CB -0.620 18.411 19.000 0.052 0.000 0.815 6 A HN 0.363 nan 8.150 nan 0.000 0.443 7 R N -0.376 119.906 120.500 -0.362 0.000 2.070 7 R HA -0.189 4.160 4.340 0.015 0.000 0.233 7 R C 2.346 178.470 176.300 -0.294 0.000 1.137 7 R CA 1.948 57.613 56.100 -0.725 0.000 0.945 7 R CB -0.412 29.457 30.300 -0.719 0.000 0.845 7 R HN 0.659 nan 8.270 nan 0.000 0.430 8 Q N -0.158 119.549 119.800 -0.154 0.000 2.096 8 Q HA -0.134 4.214 4.340 0.015 0.000 0.204 8 Q C 2.250 178.258 176.000 0.014 0.000 0.982 8 Q CA 2.052 57.829 55.803 -0.044 0.000 0.850 8 Q CB 0.026 28.742 28.738 -0.038 0.000 0.901 8 Q HN 0.344 nan 8.270 nan 0.000 0.422 9 S N 0.544 116.251 115.700 0.011 0.000 2.356 9 S HA -0.121 4.358 4.470 0.015 0.000 0.223 9 S C 1.902 176.568 174.600 0.111 0.000 1.032 9 S CA 0.845 59.077 58.200 0.054 0.000 1.005 9 S CB -0.103 63.128 63.200 0.052 0.000 0.867 9 S HN 0.268 nan 8.310 nan 0.000 0.449 10 I N 1.682 122.342 120.570 0.150 0.000 2.226 10 I HA -0.118 4.061 4.170 0.015 0.000 0.245 10 I C 2.153 178.472 176.117 0.337 0.000 1.100 10 I CA 1.178 62.641 61.300 0.272 0.000 1.374 10 I CB -1.209 37.038 38.000 0.412 0.000 1.057 10 I HN 0.279 nan 8.210 nan 0.000 0.413 11 I N 0.420 121.185 120.570 0.324 0.000 2.163 11 I HA -0.326 3.853 4.170 0.015 0.000 0.243 11 I C 2.573 178.826 176.117 0.227 0.000 1.085 11 I CA 1.396 62.932 61.300 0.393 0.000 1.347 11 I CB -0.303 37.879 38.000 0.304 0.000 1.044 11 I HN 0.157 nan 8.210 nan 0.000 0.408 12 L N 0.344 121.647 121.223 0.132 0.000 2.046 12 L HA -0.220 4.129 4.340 0.015 0.000 0.208 12 L C 2.548 179.427 176.870 0.014 0.000 1.077 12 L CA 1.524 56.399 54.840 0.058 0.000 0.747 12 L CB -0.528 41.555 42.059 0.041 0.000 0.896 12 L HN 0.153 nan 8.230 nan 0.000 0.432 13 K N -0.802 119.631 120.400 0.056 0.000 2.057 13 K HA -0.152 4.177 4.320 0.015 0.000 0.207 13 K C 2.179 178.693 176.600 -0.143 0.000 1.049 13 K CA 1.593 57.889 56.287 0.015 0.000 0.931 13 K CB -0.326 32.281 32.500 0.179 0.000 0.714 13 K HN 0.365 nan 8.250 nan 0.000 0.440 14 C N 0.832 120.142 119.300 0.018 0.000 2.457 14 C HA 0.004 4.473 4.460 0.015 0.000 0.278 14 C C 2.494 177.304 174.990 -0.300 0.000 1.309 14 C CA 0.304 59.262 59.018 -0.101 0.000 1.735 14 C CB -0.749 26.923 27.740 -0.113 0.000 1.992 14 C HN 0.407 nan 8.230 nan 0.000 0.493 15 L N 0.432 121.531 121.223 -0.207 0.000 2.046 15 L HA -0.128 4.221 4.340 0.015 0.000 0.208 15 L C 2.775 179.523 176.870 -0.203 0.000 1.077 15 L CA 1.329 56.054 54.840 -0.191 0.000 0.747 15 L CB -0.519 41.495 42.059 -0.076 0.000 0.896 15 L HN 0.289 nan 8.230 nan 0.000 0.432 16 R N 0.040 120.409 120.500 -0.218 0.000 2.210 16 R HA 0.043 4.392 4.340 0.015 0.000 0.203 16 R C 0.346 176.428 176.300 -0.363 0.000 1.010 16 R CA 0.109 56.073 56.100 -0.227 0.000 1.008 16 R CB -0.285 29.916 30.300 -0.166 0.000 0.923 16 R HN 0.430 nan 8.270 nan 0.000 0.469 17 Q N 0.927 120.328 119.800 -0.665 0.000 2.463 17 Q HA -0.161 4.187 4.340 0.015 0.000 0.299 17 Q C -0.701 174.758 176.000 -0.902 0.000 1.353 17 Q CA 0.921 56.007 55.803 -1.194 0.000 0.828 17 Q CB -0.715 27.693 28.738 -0.550 0.000 1.157 17 Q HN 0.072 nan 8.270 nan 0.000 0.436 18 K N -0.396 119.589 120.400 -0.691 0.000 2.512 18 K HA 0.717 5.045 4.320 0.015 0.000 0.263 18 K C 0.106 176.754 176.600 0.081 0.000 0.966 18 K CA -0.291 55.904 56.287 -0.154 0.000 0.851 18 K CB 2.155 34.598 32.500 -0.095 0.000 1.395 18 K HN 0.163 nan 8.250 nan 0.000 0.440 19 S N -0.934 114.873 115.700 0.178 0.000 3.845 19 S HA -0.168 4.311 4.470 0.015 0.000 0.641 19 S C -0.639 174.131 174.600 0.283 0.000 1.900 19 S CA 0.389 58.707 58.200 0.197 0.000 2.062 19 S CB -0.611 62.667 63.200 0.131 0.000 0.327 19 S HN 0.937 nan 8.310 nan 0.000 1.788 20 V N -0.371 119.659 119.914 0.192 0.000 3.158 20 V HA 0.791 4.919 4.120 0.015 0.000 0.311 20 V C -0.074 176.082 176.094 0.104 0.000 1.181 20 V CA -1.210 61.182 62.300 0.153 0.000 1.054 20 V CB 1.610 33.511 31.823 0.131 0.000 1.085 20 V HN 0.982 nan 8.190 nan 0.000 0.446 21 L N 1.725 122.971 121.223 0.037 0.000 2.410 21 L HA 0.330 4.679 4.340 0.015 0.000 0.273 21 L C 0.987 177.840 176.870 -0.027 0.000 1.144 21 L CA 0.154 54.919 54.840 -0.124 0.000 0.863 21 L CB 1.487 43.258 42.059 -0.480 0.000 1.140 21 L HN 0.842 nan 8.230 nan 0.000 0.463 22 V N -0.698 119.212 119.914 -0.007 0.000 3.380 22 V HA 0.325 4.454 4.120 0.015 0.000 0.307 22 V C 0.330 176.512 176.094 0.148 0.000 1.434 22 V CA 0.312 62.686 62.300 0.124 0.000 1.075 22 V CB 0.188 32.075 31.823 0.108 0.000 0.954 22 V HN 0.764 nan 8.190 nan 0.000 0.444 23 S N -1.192 114.530 115.700 0.037 0.000 2.567 23 S HA 0.448 4.926 4.470 0.015 0.000 0.270 23 S C -0.152 174.451 174.600 0.005 0.000 1.152 23 S CA -0.216 58.040 58.200 0.093 0.000 0.835 23 S CB 1.269 64.545 63.200 0.128 0.000 1.115 23 S HN 0.029 nan 8.310 nan 0.000 0.459 24 N N 0.060 118.783 118.700 0.038 0.000 2.309 24 N HA 0.064 4.813 4.740 0.015 0.000 0.182 24 N C 1.076 176.649 175.510 0.104 0.000 1.018 24 N CA 1.292 54.404 53.050 0.103 0.000 0.876 24 N CB -0.738 37.788 38.487 0.066 0.000 0.972 24 N HN 0.631 nan 8.380 nan 0.000 0.434 25 Y N 1.463 121.859 120.300 0.160 0.000 2.128 25 Y HA -0.127 4.431 4.550 0.012 0.000 0.284 25 Y C 2.215 178.213 175.900 0.164 0.000 1.154 25 Y CA 0.983 59.164 58.100 0.135 0.000 1.149 25 Y CB -0.616 37.888 38.460 0.072 0.000 0.976 25 Y HN 0.192 nan 8.280 nan 0.000 0.505 26 E N -0.357 119.981 120.200 0.231 0.000 2.077 26 E HA -0.207 4.152 4.350 0.015 0.000 0.193 26 E C 2.165 178.830 176.600 0.109 0.000 0.989 26 E CA 1.169 57.659 56.400 0.151 0.000 0.800 26 E CB -0.447 29.277 29.700 0.041 0.000 0.746 26 E HN 0.292 nan 8.360 nan 0.000 0.452 27 L N 0.384 121.606 121.223 -0.001 0.000 2.013 27 L HA -0.237 4.112 4.340 0.015 0.000 0.212 27 L C 2.045 178.962 176.870 0.078 0.000 1.073 27 L CA 1.840 56.662 54.840 -0.030 0.000 0.753 27 L CB -0.674 41.377 42.059 -0.013 0.000 0.890 27 L HN 0.103 nan 8.230 nan 0.000 0.432 28 Y N -1.992 118.388 120.300 0.133 0.000 2.242 28 Y HA -0.262 4.296 4.550 0.013 0.000 0.291 28 Y C 2.480 178.476 175.900 0.160 0.000 1.137 28 Y CA 2.137 60.375 58.100 0.229 0.000 1.181 28 Y CB -0.812 37.811 38.460 0.271 0.000 0.989 28 Y HN 0.330 nan 8.280 nan 0.000 0.527 29 Y N 0.525 120.929 120.300 0.174 0.000 2.181 29 Y HA -0.248 4.311 4.550 0.014 0.000 0.288 29 Y C 2.402 178.267 175.900 -0.058 0.000 1.146 29 Y CA 2.066 60.185 58.100 0.031 0.000 1.164 29 Y CB -0.704 37.787 38.460 0.051 0.000 0.982 29 Y HN 0.024 nan 8.280 nan 0.000 0.515 30 T N 0.671 115.183 114.554 -0.069 0.000 2.708 30 T HA -0.189 4.170 4.350 0.015 0.000 0.266 30 T C 2.147 176.733 174.700 -0.190 0.000 1.037 30 T CA 1.493 63.518 62.100 -0.125 0.000 1.146 30 T CB -0.825 68.051 68.868 0.014 0.000 0.865 30 T HN 0.478 nan 8.240 nan 0.000 0.435 31 A N 1.493 124.226 122.820 -0.146 0.000 1.883 31 A HA 0.050 4.379 4.320 0.015 0.000 0.217 31 A C 2.627 179.967 177.584 -0.408 0.000 1.186 31 A CA 2.014 53.976 52.037 -0.125 0.000 0.624 31 A CB -1.454 17.568 19.000 0.036 0.000 0.822 31 A HN 0.515 nan 8.150 nan 0.000 0.444 32 G N -0.239 108.054 108.800 -0.844 0.000 2.459 32 G HA2 -0.189 3.780 3.960 0.015 0.000 0.217 32 G HA3 -0.189 3.780 3.960 0.015 0.000 0.217 32 G C 1.569 176.047 174.900 -0.703 0.000 1.183 32 G CA 1.064 45.435 45.100 -1.215 0.000 0.776 32 G HN 0.433 nan 8.290 nan 0.000 0.552 33 L N 0.696 121.519 121.223 -0.668 0.000 2.083 33 L HA -0.078 4.271 4.340 0.015 0.000 0.209 33 L C 3.426 180.012 176.870 -0.473 0.000 1.083 33 L CA 0.962 55.454 54.840 -0.580 0.000 0.752 33 L CB -0.397 41.289 42.059 -0.621 0.000 0.899 33 L HN 0.325 nan 8.230 nan 0.000 0.433 34 A N 0.092 122.709 122.820 -0.338 0.000 1.902 34 A HA -0.266 4.063 4.320 0.015 0.000 0.217 34 A C 2.398 179.874 177.584 -0.180 0.000 1.181 34 A CA 2.029 53.949 52.037 -0.194 0.000 0.623 34 A CB -0.438 18.627 19.000 0.108 0.000 0.818 34 A HN 0.345 nan 8.150 nan 0.000 0.443 35 K N -0.068 120.227 120.400 -0.175 0.000 2.002 35 K HA -0.208 4.121 4.320 0.015 0.000 0.209 35 K C 2.222 178.731 176.600 -0.152 0.000 1.048 35 K CA 1.874 58.102 56.287 -0.099 0.000 0.930 35 K CB -0.233 32.221 32.500 -0.076 0.000 0.714 35 K HN 0.434 nan 8.250 nan 0.000 0.438 36 K N 0.195 120.447 120.400 -0.247 0.000 2.032 36 K HA -0.173 4.156 4.320 0.015 0.000 0.209 36 K C 2.010 178.454 176.600 -0.259 0.000 1.048 36 K CA 1.961 58.107 56.287 -0.234 0.000 0.927 36 K CB -0.162 32.169 32.500 -0.283 0.000 0.712 36 K HN 0.311 nan 8.250 nan 0.000 0.441 37 C N -0.175 118.860 119.300 -0.441 0.000 2.475 37 C HA 0.056 4.525 4.460 0.015 0.000 0.279 37 C C 1.874 176.633 174.990 -0.386 0.000 1.322 37 C CA 0.029 58.717 59.018 -0.551 0.000 1.734 37 C CB -0.747 26.395 27.740 -0.996 0.000 2.005 37 C HN 0.445 nan 8.230 nan 0.000 0.495 38 F N 0.020 119.958 119.950 -0.019 0.000 2.706 38 F HA 0.363 4.898 4.527 0.013 0.000 0.308 38 F C 1.877 177.657 175.800 -0.032 0.000 1.095 38 F CA 0.171 58.162 58.000 -0.015 0.000 1.244 38 F CB -1.149 37.848 39.000 -0.005 0.000 1.063 38 F HN 0.232 nan 8.300 nan 0.000 0.582 39 G N 1.621 110.470 108.800 0.082 0.000 2.160 39 G HA2 -0.316 3.653 3.960 0.015 0.000 0.251 39 G HA3 -0.316 3.653 3.960 0.015 0.000 0.251 39 G C 0.232 175.139 174.900 0.012 0.000 1.008 39 G CA 0.004 45.123 45.100 0.032 0.000 0.724 39 G HN 0.343 nan 8.290 nan 0.000 0.514 40 I N 0.891 121.487 120.570 0.043 0.000 2.496 40 I HA 0.392 4.571 4.170 0.015 0.000 0.285 40 I C 1.214 177.352 176.117 0.036 0.000 1.080 40 I CA 0.116 61.421 61.300 0.008 0.000 1.404 40 I CB 1.402 39.455 38.000 0.089 0.000 1.403 40 I HN 0.258 nan 8.210 nan 0.000 0.539 41 A N 7.811 130.638 122.820 0.011 0.000 2.990 41 A HA 0.477 4.806 4.320 0.015 0.000 0.282 41 A C -0.023 177.604 177.584 0.072 0.000 1.688 41 A CA -0.382 51.681 52.037 0.043 0.000 1.391 41 A CB -0.725 18.285 19.000 0.016 0.000 1.112 41 A HN 0.551 nan 8.150 nan 0.000 0.588 42 V N -1.410 118.580 119.914 0.128 0.000 3.019 42 V HA 0.804 4.932 4.120 0.015 0.000 0.317 42 V C -0.687 175.474 176.094 0.111 0.000 1.094 42 V CA -1.060 61.317 62.300 0.129 0.000 1.000 42 V CB 2.109 34.059 31.823 0.212 0.000 1.060 42 V HN 0.500 nan 8.190 nan 0.000 0.443 43 D N 0.311 120.561 120.400 -0.250 0.000 2.661 43 D HA 0.586 5.234 4.640 0.015 0.000 0.228 43 D C 0.649 176.255 176.300 -1.156 0.000 1.210 43 D CA 0.032 53.685 54.000 -0.577 0.000 0.826 43 D CB 2.615 43.297 40.800 -0.197 0.000 1.542 43 D HN 0.781 nan 8.370 nan 0.000 0.447 44 A N 1.174 123.231 122.820 -1.273 0.000 2.019 44 A HA -0.106 4.222 4.320 0.015 0.000 0.219 44 A C 0.807 178.323 177.584 -0.114 0.000 1.164 44 A CA 1.363 52.922 52.037 -0.797 0.000 0.644 44 A CB -0.445 18.193 19.000 -0.604 0.000 0.805 44 A HN 0.650 nan 8.150 nan 0.000 0.449 48 P HA -0.188 nan 4.420 nan 0.000 0.215 48 P C 1.188 178.466 177.300 -0.037 0.000 1.157 48 P CA 1.557 64.671 63.100 0.023 0.000 0.874 48 P CB 0.312 32.084 31.700 0.120 0.000 0.790 49 K N -0.566 119.815 120.400 -0.031 0.000 2.057 49 K HA -0.168 4.161 4.320 0.015 0.000 0.206 49 K C 2.316 178.888 176.600 -0.047 0.000 1.050 49 K CA 1.497 57.761 56.287 -0.038 0.000 0.935 49 K CB -1.258 31.223 32.500 -0.033 0.000 0.715 49 K HN 0.408 nan 8.250 nan 0.000 0.439 50 Q N 0.130 119.898 119.800 -0.054 0.000 2.061 50 Q HA -0.189 4.160 4.340 0.015 0.000 0.204 50 Q C 2.212 178.171 176.000 -0.067 0.000 0.984 50 Q CA 1.918 57.689 55.803 -0.053 0.000 0.846 50 Q CB -0.302 28.404 28.738 -0.054 0.000 0.902 50 Q HN 0.299 nan 8.270 nan 0.000 0.421 51 L N 0.667 121.821 121.223 -0.114 0.000 1.989 51 L HA -0.200 4.149 4.340 0.015 0.000 0.211 51 L C 2.259 179.076 176.870 -0.089 0.000 1.071 51 L CA 1.724 56.473 54.840 -0.151 0.000 0.749 51 L CB -0.924 40.927 42.059 -0.346 0.000 0.890 51 L HN 0.425 nan 8.230 nan 0.000 0.431 52 L N -0.357 120.821 121.223 -0.076 0.000 2.046 52 L HA -0.185 4.164 4.340 0.015 0.000 0.208 52 L C 2.411 179.268 176.870 -0.022 0.000 1.077 52 L CA 1.740 56.563 54.840 -0.028 0.000 0.747 52 L CB -0.725 41.338 42.059 0.006 0.000 0.896 52 L HN 0.419 nan 8.230 nan 0.000 0.432 53 E N -0.806 119.375 120.200 -0.031 0.000 2.077 53 E HA -0.290 4.069 4.350 0.015 0.000 0.193 53 E C 2.033 178.618 176.600 -0.026 0.000 0.989 53 E CA 1.326 57.706 56.400 -0.033 0.000 0.800 53 E CB -0.069 29.610 29.700 -0.035 0.000 0.746 53 E HN 0.474 nan 8.360 nan 0.000 0.452 54 E N 0.995 121.193 120.200 -0.003 0.000 2.077 54 E HA -0.153 4.206 4.350 0.015 0.000 0.193 54 E C 1.907 178.563 176.600 0.093 0.000 0.989 54 E CA 0.951 57.379 56.400 0.046 0.000 0.800 54 E CB -0.181 29.552 29.700 0.056 0.000 0.746 54 E HN 0.193 nan 8.360 nan 0.000 0.452 55 L N 0.137 121.397 121.223 0.061 0.000 1.994 55 L HA -0.206 4.143 4.340 0.015 0.000 0.208 55 L C 2.707 179.604 176.870 0.044 0.000 1.071 55 L CA 1.705 56.591 54.840 0.077 0.000 0.745 55 L CB -0.475 41.614 42.059 0.050 0.000 0.892 55 L HN 0.209 nan 8.230 nan 0.000 0.431 56 Q N -0.245 119.552 119.800 -0.004 0.000 2.291 56 Q HA -0.240 4.109 4.340 0.015 0.000 0.206 56 Q C 2.114 178.063 176.000 -0.086 0.000 0.976 56 Q CA 1.076 56.856 55.803 -0.038 0.000 0.875 56 Q CB -0.090 28.623 28.738 -0.041 0.000 0.927 56 Q HN 0.369 nan 8.270 nan 0.000 0.450 57 K N -0.082 120.235 120.400 -0.139 0.000 2.209 57 K HA -0.163 4.165 4.320 0.015 0.000 0.204 57 K C 1.060 177.369 176.600 -0.485 0.000 1.048 57 K CA 1.120 57.214 56.287 -0.323 0.000 0.940 57 K CB 0.244 32.493 32.500 -0.418 0.000 0.729 57 K HN 0.352 nan 8.250 nan 0.000 0.451 58 H N -1.587 117.468 119.070 -0.025 0.000 3.440 58 H HA 0.057 4.622 4.556 0.014 0.000 0.259 58 H C 1.528 176.813 175.328 -0.071 0.000 1.120 58 H CA -0.022 56.005 56.048 -0.035 0.000 1.191 58 H CB 0.411 30.165 29.762 -0.014 0.000 1.537 58 H HN 0.072 nan 8.280 nan 0.000 0.547 59 I N 2.825 123.411 120.570 0.026 0.000 2.335 59 I HA -0.232 3.947 4.170 0.015 0.000 0.251 59 I C 2.209 178.250 176.117 -0.127 0.000 1.129 59 I CA 2.094 63.350 61.300 -0.073 0.000 1.402 59 I CB -0.545 37.427 38.000 -0.047 0.000 1.069 59 I HN 0.371 nan 8.210 nan 0.000 0.424 60 D N -1.041 119.311 120.400 -0.081 0.000 2.269 60 D HA -0.114 4.535 4.640 0.015 0.000 0.208 60 D C 2.099 178.355 176.300 -0.074 0.000 0.963 60 D CA 1.096 55.050 54.000 -0.077 0.000 0.864 60 D CB -0.432 40.334 40.800 -0.057 0.000 0.936 60 D HN 0.325 nan 8.370 nan 0.000 0.505 61 K N -0.401 119.962 120.400 -0.061 0.000 2.393 61 K HA 0.308 4.637 4.320 0.015 0.000 0.193 61 K C 1.162 177.713 176.600 -0.081 0.000 1.026 61 K CA 0.487 56.747 56.287 -0.045 0.000 1.064 61 K CB -0.022 32.482 32.500 0.007 0.000 0.833 61 K HN 0.742 nan 8.250 nan 0.000 0.521 62 V N -0.899 118.909 119.914 -0.175 0.000 2.881 62 V HA 0.467 4.596 4.120 0.015 0.000 0.303 62 V C 0.165 176.134 176.094 -0.208 0.000 1.070 62 V CA -0.665 61.474 62.300 -0.269 0.000 1.074 62 V CB 1.692 33.078 31.823 -0.728 0.000 1.012 62 V HN 0.087 nan 8.190 nan 0.000 0.482 63 S N 4.861 120.494 115.700 -0.113 0.000 2.520 63 S HA 0.614 5.093 4.470 0.015 0.000 0.324 63 S C -2.160 172.464 174.600 0.040 0.000 1.069 63 S CA -1.255 56.926 58.200 -0.032 0.000 1.121 63 S CB 0.538 63.744 63.200 0.010 0.000 0.971 63 S HN 0.939 nan 8.310 nan 0.000 0.463 64 P HA 0.298 nan 4.420 nan 0.000 0.275 64 P C 0.312 177.707 177.300 0.159 0.000 1.227 64 P CA -0.443 62.779 63.100 0.204 0.000 0.781 64 P CB 1.132 32.928 31.700 0.161 0.000 0.906 65 A N 2.343 125.279 122.820 0.194 0.000 2.119 65 A HA 0.048 4.377 4.320 0.015 0.000 0.216 65 A C 0.461 178.100 177.584 0.091 0.000 1.152 65 A CA 1.252 53.364 52.037 0.126 0.000 0.708 65 A CB -0.722 18.355 19.000 0.129 0.000 0.805 65 A HN 0.742 nan 8.150 nan 0.000 0.460 66 D N -3.982 116.470 120.400 0.086 0.000 2.779 66 D HA 0.204 4.853 4.640 0.015 0.000 0.331 66 D C 0.102 176.391 176.300 -0.019 0.000 1.331 66 D CA -0.423 53.589 54.000 0.019 0.000 0.866 66 D CB -0.197 40.604 40.800 0.002 0.000 1.409 66 D HN -0.044 nan 8.370 nan 0.000 0.486 67 E N -0.882 119.272 120.200 -0.077 0.000 2.204 67 E HA -0.162 4.197 4.350 0.015 0.000 0.194 67 E C 1.305 177.812 176.600 -0.155 0.000 0.989 67 E CA 1.095 57.441 56.400 -0.090 0.000 0.824 67 E CB -0.049 29.588 29.700 -0.105 0.000 0.756 67 E HN 0.345 nan 8.360 nan 0.000 0.477 68 Q N 1.001 120.584 119.800 -0.362 0.000 2.046 68 Q HA -0.125 4.224 4.340 0.015 0.000 0.200 68 Q C 1.832 177.604 176.000 -0.381 0.000 0.975 68 Q CA 1.227 56.589 55.803 -0.735 0.000 0.836 68 Q CB -0.027 27.583 28.738 -1.880 0.000 0.896 68 Q HN 0.294 nan 8.270 nan 0.000 0.428 69 E N 0.485 120.648 120.200 -0.062 0.000 2.110 69 E HA -0.205 4.154 4.350 0.015 0.000 0.193 69 E C 1.827 178.609 176.600 0.304 0.000 0.988 69 E CA 0.939 57.528 56.400 0.314 0.000 0.804 69 E CB -0.078 29.870 29.700 0.413 0.000 0.745 69 E HN 0.226 nan 8.360 nan 0.000 0.458 70 K N 0.203 120.692 120.400 0.150 0.000 2.097 70 K HA -0.195 4.134 4.320 0.015 0.000 0.206 70 K C 1.950 178.628 176.600 0.129 0.000 1.049 70 K CA 1.053 57.405 56.287 0.108 0.000 0.933 70 K CB -0.109 32.428 32.500 0.062 0.000 0.717 70 K HN 0.097 nan 8.250 nan 0.000 0.442 71 Y N 1.234 121.541 120.300 0.011 0.000 2.373 71 Y HA -0.057 4.501 4.550 0.012 0.000 0.293 71 Y C 1.633 177.609 175.900 0.126 0.000 1.129 71 Y CA 0.942 59.065 58.100 0.038 0.000 1.226 71 Y CB 0.097 38.531 38.460 -0.044 0.000 1.000 71 Y HN 0.009 nan 8.280 nan 0.000 0.549 72 L N -0.652 120.693 121.223 0.204 0.000 2.079 72 L HA -0.277 4.072 4.340 0.015 0.000 0.210 72 L C 2.196 179.134 176.870 0.114 0.000 1.081 72 L CA 1.473 56.439 54.840 0.209 0.000 0.752 72 L CB -0.585 41.684 42.059 0.349 0.000 0.896 72 L HN 0.244 nan 8.230 nan 0.000 0.433 73 I N -1.309 119.319 120.570 0.096 0.000 2.226 73 I HA -0.339 3.840 4.170 0.015 0.000 0.245 73 I C 2.686 178.769 176.117 -0.057 0.000 1.100 73 I CA 1.259 62.557 61.300 -0.003 0.000 1.374 73 I CB -0.621 37.341 38.000 -0.062 0.000 1.057 73 I HN 0.355 nan 8.210 nan 0.000 0.413 74 H N 1.585 120.525 119.070 -0.216 0.000 2.321 74 H HA -0.140 4.423 4.556 0.012 0.000 0.300 74 H C 2.373 177.518 175.328 -0.306 0.000 1.087 74 H CA 1.721 57.578 56.048 -0.319 0.000 1.319 74 H CB 0.009 29.422 29.762 -0.582 0.000 1.379 74 H HN 0.258 nan 8.280 nan 0.000 0.501 75 L N 0.520 121.570 121.223 -0.289 0.000 2.042 75 L HA -0.215 4.134 4.340 0.015 0.000 0.210 75 L C 2.697 179.505 176.870 -0.102 0.000 1.076 75 L CA 0.896 55.635 54.840 -0.168 0.000 0.749 75 L CB -0.328 41.699 42.059 -0.054 0.000 0.893 75 L HN 0.261 nan 8.230 nan 0.000 0.432 76 L N -0.635 120.545 121.223 -0.070 0.000 2.551 76 L HA -0.030 4.319 4.340 0.015 0.000 0.228 76 L C 2.256 179.097 176.870 -0.048 0.000 1.153 76 L CA 0.563 55.386 54.840 -0.029 0.000 0.851 76 L CB -0.649 41.413 42.059 0.004 0.000 0.959 76 L HN 0.273 nan 8.230 nan 0.000 0.451 77 G N -0.743 107.986 108.800 -0.119 0.000 2.777 77 G HA2 -0.127 3.842 3.960 0.015 0.000 0.211 77 G HA3 -0.127 3.842 3.960 0.015 0.000 0.211 77 G C 0.410 175.239 174.900 -0.118 0.000 1.149 77 G CA 0.004 45.025 45.100 -0.131 0.000 0.785 77 G HN 0.274 nan 8.290 nan 0.000 0.536 78 N N -0.952 117.691 118.700 -0.095 0.000 2.707 78 N HA 0.293 5.042 4.740 0.015 0.000 0.249 78 N C -2.174 173.397 175.510 0.102 0.000 1.299 78 N CA -0.791 52.236 53.050 -0.038 0.000 0.769 78 N CB 0.520 38.944 38.487 -0.105 0.000 1.236 78 N HN 0.095 nan 8.380 nan 0.000 0.524 79 Y N 0.116 120.385 120.300 -0.052 0.000 2.480 79 Y HA 0.492 5.049 4.550 0.012 0.000 0.329 79 Y C -1.328 174.558 175.900 -0.023 0.000 1.127 79 Y CA -0.608 57.476 58.100 -0.026 0.000 1.037 79 Y CB 1.044 39.495 38.460 -0.015 0.000 1.320 79 Y HN 0.218 nan 8.280 nan 0.000 0.446 80 E N 6.153 125.920 120.200 -0.721 0.000 2.063 80 E HA 0.593 4.952 4.350 0.015 0.000 0.265 80 E C -3.091 172.944 176.600 -0.942 0.000 0.919 80 E CA -2.047 54.006 56.400 -0.578 0.000 0.756 80 E CB 0.552 30.058 29.700 -0.323 0.000 1.120 80 E HN 0.400 nan 8.360 nan 0.000 0.414 81 P HA 0.270 nan 4.420 nan 0.000 0.274 81 P C -0.623 176.570 177.300 -0.179 0.000 1.237 81 P CA -0.299 62.587 63.100 -0.358 0.000 0.793 81 P CB 0.927 32.612 31.700 -0.026 0.000 0.977 82 D N -0.705 119.664 120.400 -0.053 0.000 2.549 82 D HA 0.136 4.785 4.640 0.015 0.000 0.270 82 D C 0.387 176.692 176.300 0.009 0.000 1.181 82 D CA -0.488 53.496 54.000 -0.027 0.000 1.070 82 D CB -0.203 40.589 40.800 -0.012 0.000 1.154 82 D HN 0.293 nan 8.370 nan 0.000 0.602 83 D N -1.919 118.486 120.400 0.008 0.000 2.363 83 D HA -0.044 4.605 4.640 0.015 0.000 0.226 83 D C -0.078 176.246 176.300 0.040 0.000 1.020 83 D CA 0.028 54.044 54.000 0.026 0.000 0.892 83 D CB -1.084 39.728 40.800 0.019 0.000 0.900 83 D HN 0.254 nan 8.370 nan 0.000 0.531 84 T N 0.865 115.425 114.554 0.011 0.000 2.793 84 T HA -0.032 4.327 4.350 0.015 0.000 0.289 84 T C 0.016 174.721 174.700 0.008 0.000 0.956 84 T CA 0.176 62.258 62.100 -0.031 0.000 1.177 84 T CB -0.023 68.744 68.868 -0.167 0.000 0.897 84 T HN 0.361 nan 8.240 nan 0.000 0.533 85 H N 2.777 121.772 119.070 -0.126 0.000 2.823 85 H HA 0.163 4.727 4.556 0.014 0.000 0.222 85 H C -0.670 174.573 175.328 -0.142 0.000 1.414 85 H CA -0.817 55.112 56.048 -0.198 0.000 1.289 85 H CB 0.309 30.018 29.762 -0.087 0.000 1.970 85 H HN 0.732 nan 8.280 nan 0.000 0.517 86 D N -0.574 119.758 120.400 -0.113 0.000 2.506 86 D HA -0.001 4.648 4.640 0.015 0.000 0.272 86 D C 1.117 177.358 176.300 -0.098 0.000 1.214 86 D CA -0.556 53.395 54.000 -0.082 0.000 1.067 86 D CB 0.832 41.653 40.800 0.034 0.000 1.117 86 D HN 0.328 nan 8.370 nan 0.000 0.578 87 E N -0.935 119.235 120.200 -0.051 0.000 2.153 87 E HA -0.218 4.141 4.350 0.015 0.000 0.194 87 E C 1.859 178.467 176.600 0.013 0.000 0.988 87 E CA 1.055 57.437 56.400 -0.031 0.000 0.811 87 E CB -0.042 29.650 29.700 -0.013 0.000 0.746 87 E HN 0.483 nan 8.360 nan 0.000 0.466 88 Q N -0.150 119.681 119.800 0.051 0.000 2.119 88 Q HA -0.121 4.228 4.340 0.015 0.000 0.201 88 Q C 2.459 178.547 176.000 0.147 0.000 0.972 88 Q CA 1.827 57.668 55.803 0.063 0.000 0.847 88 Q CB -0.119 28.590 28.738 -0.048 0.000 0.903 88 Q HN 0.386 nan 8.270 nan 0.000 0.433 89 T N -1.731 112.911 114.554 0.146 0.000 2.746 89 T HA -0.104 4.255 4.350 0.015 0.000 0.267 89 T C 1.993 176.663 174.700 -0.050 0.000 1.039 89 T CA 1.253 63.327 62.100 -0.043 0.000 1.142 89 T CB -0.625 67.897 68.868 -0.577 0.000 0.866 89 T HN 0.026 nan 8.240 nan 0.000 0.444 90 V N 2.005 121.882 119.914 -0.060 0.000 2.295 90 V HA -0.123 4.006 4.120 0.015 0.000 0.246 90 V C 2.865 178.985 176.094 0.043 0.000 1.049 90 V CA 2.249 64.534 62.300 -0.025 0.000 1.024 90 V CB -0.895 30.900 31.823 -0.046 0.000 0.648 90 V HN 0.512 nan 8.190 nan 0.000 0.447 91 E N 0.545 120.818 120.200 0.121 0.000 2.051 91 E HA -0.213 4.146 4.350 0.015 0.000 0.192 91 E C 2.026 178.751 176.600 0.208 0.000 0.991 91 E CA 1.599 58.111 56.400 0.186 0.000 0.799 91 E CB -0.482 29.288 29.700 0.116 0.000 0.748 91 E HN 0.535 nan 8.360 nan 0.000 0.449 92 L N -0.388 120.959 121.223 0.207 0.000 2.042 92 L HA -0.136 4.212 4.340 0.015 0.000 0.210 92 L C 2.316 179.384 176.870 0.329 0.000 1.076 92 L CA 1.341 56.349 54.840 0.281 0.000 0.749 92 L CB -0.472 41.774 42.059 0.311 0.000 0.893 92 L HN 0.206 nan 8.230 nan 0.000 0.432 93 F N -0.268 119.785 119.950 0.170 0.000 2.095 93 F HA -0.176 4.360 4.527 0.014 0.000 0.298 93 F C 1.996 177.821 175.800 0.042 0.000 1.104 93 F CA 1.022 59.075 58.000 0.089 0.000 1.232 93 F CB -0.193 38.849 39.000 0.070 0.000 0.987 93 F HN 0.091 nan 8.300 nan 0.000 0.475 97 E N 1.073 121.065 120.200 -0.347 0.000 2.268 97 E HA -0.035 4.324 4.350 0.015 0.000 0.195 97 E C 1.575 178.099 176.600 -0.128 0.000 0.995 97 E CA 1.769 58.022 56.400 -0.244 0.000 0.836 97 E CB -0.256 29.355 29.700 -0.147 0.000 0.763 97 E HN 0.472 nan 8.360 nan 0.000 0.491 98 T N -1.407 113.098 114.554 -0.082 0.000 3.228 98 T HA 0.137 4.496 4.350 0.015 0.000 0.278 98 T C 0.066 174.712 174.700 -0.091 0.000 1.014 98 T CA -0.535 61.527 62.100 -0.064 0.000 0.904 98 T CB 0.255 69.115 68.868 -0.013 0.000 1.110 98 T HN -0.001 nan 8.240 nan 0.000 0.541 99 E N 2.219 122.340 120.200 -0.131 0.000 2.491 99 E HA 0.013 4.372 4.350 0.015 0.000 0.250 99 E C 0.775 177.260 176.600 -0.192 0.000 1.061 99 E CA 0.341 56.661 56.400 -0.134 0.000 0.942 99 E CB 0.306 29.889 29.700 -0.196 0.000 0.957 99 E HN 0.539 nan 8.360 nan 0.000 0.480 100 E N 3.516 123.573 120.200 -0.240 0.000 2.447 100 E HA -0.022 4.337 4.350 0.015 0.000 0.195 100 E C -0.107 176.091 176.600 -0.671 0.000 1.028 100 E CA 0.266 56.395 56.400 -0.452 0.000 0.876 100 E CB 0.240 29.607 29.700 -0.556 0.000 0.885 100 E HN 0.530 nan 8.360 nan 0.000 0.500 101 H N 0.401 119.430 119.070 -0.069 0.000 2.535 101 H HA 0.224 4.789 4.556 0.014 0.000 0.232 101 H C -0.310 174.958 175.328 -0.100 0.000 1.405 101 H CA -0.425 55.589 56.048 -0.057 0.000 1.224 101 H CB -0.087 29.657 29.762 -0.030 0.000 1.763 101 H HN 0.103 nan 8.280 nan 0.000 0.529 102 I N 1.132 121.613 120.570 -0.147 0.000 2.752 102 I HA -0.187 3.992 4.170 0.015 0.000 0.289 102 I C 0.146 176.103 176.117 -0.266 0.000 1.197 102 I CA 0.759 61.807 61.300 -0.419 0.000 1.432 102 I CB 0.288 37.921 38.000 -0.613 0.000 1.359 102 I HN 0.697 nan 8.210 nan 0.000 0.571 103 W N 3.785 125.132 121.300 0.079 0.000 3.834 103 W HA -0.282 4.386 4.660 0.014 0.000 0.320 103 W C 0.402 176.954 176.519 0.056 0.000 1.201 103 W CA 0.161 57.546 57.345 0.066 0.000 0.701 103 W CB -1.621 27.866 29.460 0.044 0.000 2.264 103 W HN 0.567 nan 8.180 nan 0.000 1.413 104 Q N 0.645 120.560 119.800 0.192 0.000 2.394 104 Q HA 0.376 4.724 4.340 0.015 0.000 0.259 104 Q C 0.779 176.830 176.000 0.084 0.000 1.021 104 Q CA -0.298 55.581 55.803 0.127 0.000 0.805 104 Q CB 1.616 30.420 28.738 0.110 0.000 1.226 104 Q HN 0.082 nan 8.270 nan 0.000 0.476 105 V N 2.035 121.992 119.914 0.073 0.000 2.343 105 V HA -0.133 3.996 4.120 0.015 0.000 0.247 105 V C 0.561 176.654 176.094 -0.003 0.000 1.051 105 V CA 1.350 63.673 62.300 0.038 0.000 1.036 105 V CB 0.077 31.921 31.823 0.036 0.000 0.654 105 V HN 0.590 nan 8.190 nan 0.000 0.451 106 S N 1.292 116.984 115.700 -0.014 0.000 2.475 106 S HA 0.683 5.162 4.470 0.015 0.000 0.281 106 S C -0.173 174.372 174.600 -0.091 0.000 1.198 106 S CA -0.342 57.831 58.200 -0.044 0.000 1.063 106 S CB 0.823 64.001 63.200 -0.037 0.000 0.972 106 S HN 0.438 nan 8.310 nan 0.000 0.486 107 I N 0.000 120.499 120.570 -0.119 0.000 2.984 107 I HA 0.000 4.179 4.170 0.015 0.000 0.288 107 I CA 0.000 61.167 61.300 -0.221 0.000 1.566 107 I CB 0.000 37.862 38.000 -0.230 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494