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 1eeq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPDS LAVSLGERAT INcKSSSNSK NYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSHPYSFGQ DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.335 176.300 0.058 0.000 2.045 1 D CA 0.000 54.036 54.000 0.060 0.000 0.868 1 D CB 0.000 40.836 40.800 0.060 0.000 0.688 2 I N 0.927 121.538 120.570 0.068 0.000 2.416 2 I HA 0.276 4.441 4.170 -0.009 0.000 0.288 2 I C 0.048 176.192 176.117 0.045 0.000 1.051 2 I CA -0.532 60.799 61.300 0.051 0.000 1.375 2 I CB 0.984 39.014 38.000 0.050 0.000 1.407 2 I HN -0.045 nan 8.210 nan 0.000 0.516 3 V N 7.672 127.608 119.914 0.037 0.000 2.459 3 V HA 0.420 4.535 4.120 -0.009 0.000 0.295 3 V C 0.030 176.144 176.094 0.035 0.000 1.029 3 V CA -0.622 61.703 62.300 0.041 0.000 0.874 3 V CB 1.868 33.717 31.823 0.043 0.000 0.985 3 V HN 0.468 nan 8.190 nan 0.000 0.438 4 L N 4.060 125.305 121.223 0.036 0.000 2.307 4 L HA 0.619 4.954 4.340 -0.009 0.000 0.284 4 L C -0.059 176.849 176.870 0.063 0.000 1.023 4 L CA -0.201 54.657 54.840 0.031 0.000 0.810 4 L CB 1.918 43.968 42.059 -0.015 0.000 1.231 4 L HN 0.574 nan 8.230 nan 0.000 0.423 5 T N 2.525 117.123 114.554 0.073 0.000 2.809 5 T HA 0.377 4.722 4.350 -0.009 0.000 0.284 5 T C -0.356 174.413 174.700 0.115 0.000 0.992 5 T CA -0.635 61.519 62.100 0.090 0.000 0.957 5 T CB 1.520 70.434 68.868 0.076 0.000 0.942 5 T HN 0.482 nan 8.240 nan 0.000 0.439 6 Q N 1.616 121.499 119.800 0.137 0.000 2.205 6 Q HA 0.757 5.092 4.340 -0.009 0.000 0.249 6 Q C -0.356 175.732 176.000 0.147 0.000 0.948 6 Q CA -0.954 54.956 55.803 0.178 0.000 0.895 6 Q CB 1.616 30.488 28.738 0.224 0.000 1.249 6 Q HN 0.773 nan 8.270 nan 0.000 0.458 7 S N -0.083 115.710 115.700 0.154 0.000 2.543 7 S HA 0.556 5.021 4.470 -0.009 0.000 0.273 7 S C -2.860 171.800 174.600 0.101 0.000 1.152 7 S CA -1.241 57.025 58.200 0.110 0.000 0.910 7 S CB 2.005 65.258 63.200 0.089 0.000 1.105 7 S HN 0.378 nan 8.310 nan 0.000 0.465 8 P HA 0.386 nan 4.420 nan 0.000 0.289 8 P C -0.309 177.038 177.300 0.077 0.000 1.299 8 P CA -0.212 62.927 63.100 0.065 0.000 0.766 8 P CB 0.793 32.520 31.700 0.046 0.000 1.226 9 D N -1.274 119.165 120.400 0.066 0.000 2.249 9 D HA -0.004 4.631 4.640 -0.009 0.000 0.205 9 D C 0.576 176.911 176.300 0.059 0.000 0.962 9 D CA 1.274 55.315 54.000 0.067 0.000 0.860 9 D CB 0.240 41.075 40.800 0.057 0.000 0.955 9 D HN 0.429 nan 8.370 nan 0.000 0.505 10 S N 0.020 115.750 115.700 0.051 0.000 2.536 10 S HA 0.571 5.036 4.470 -0.009 0.000 0.271 10 S C -1.195 173.429 174.600 0.040 0.000 1.134 10 S CA -0.999 57.228 58.200 0.046 0.000 0.897 10 S CB 2.643 65.865 63.200 0.037 0.000 1.094 10 S HN 0.017 nan 8.310 nan 0.000 0.473 11 L N 1.937 123.185 121.223 0.041 0.000 2.438 11 L HA 0.878 5.212 4.340 -0.009 0.000 0.270 11 L C -0.752 176.132 176.870 0.024 0.000 0.972 11 L CA -0.474 54.382 54.840 0.027 0.000 0.831 11 L CB 1.676 43.746 42.059 0.017 0.000 1.273 11 L HN 1.127 nan 8.230 nan 0.000 0.405 12 A N 5.140 127.969 122.820 0.014 0.000 2.258 12 A HA 0.806 5.121 4.320 -0.009 0.000 0.316 12 A C -1.268 176.317 177.584 0.001 0.000 1.279 12 A CA -0.452 51.592 52.037 0.012 0.000 0.876 12 A CB 0.940 19.947 19.000 0.011 0.000 1.170 12 A HN 0.536 nan 8.150 nan 0.000 0.520 13 V N 2.106 122.019 119.914 -0.002 0.000 2.709 13 V HA 0.383 4.498 4.120 -0.009 0.000 0.308 13 V C 0.459 176.545 176.094 -0.013 0.000 1.062 13 V CA -0.689 61.602 62.300 -0.014 0.000 0.901 13 V CB 2.103 33.908 31.823 -0.029 0.000 1.003 13 V HN 0.913 nan 8.190 nan 0.000 0.425 14 S N 3.381 119.071 115.700 -0.017 0.000 2.568 14 S HA 0.314 4.779 4.470 -0.009 0.000 0.282 14 S C -0.087 174.500 174.600 -0.021 0.000 1.338 14 S CA -0.305 57.886 58.200 -0.015 0.000 1.045 14 S CB 0.573 63.764 63.200 -0.016 0.000 0.873 14 S HN 0.585 nan 8.310 nan 0.000 0.516 15 L N 2.880 124.093 121.223 -0.016 0.000 2.525 15 L HA 0.397 4.731 4.340 -0.009 0.000 0.278 15 L C 1.340 178.193 176.870 -0.029 0.000 1.218 15 L CA 1.828 56.656 54.840 -0.020 0.000 0.878 15 L CB -0.531 41.521 42.059 -0.013 0.000 1.127 15 L HN 0.949 nan 8.230 nan 0.000 0.492 16 G N 2.200 110.976 108.800 -0.040 0.000 2.234 16 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.260 16 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.260 16 G C 0.423 175.290 174.900 -0.056 0.000 0.987 16 G CA 0.301 45.372 45.100 -0.047 0.000 0.625 16 G HN 0.631 nan 8.290 nan 0.000 0.532 17 E N 0.110 120.278 120.200 -0.054 0.000 2.342 17 E HA 0.440 4.785 4.350 -0.009 0.000 0.257 17 E C 0.658 177.211 176.600 -0.079 0.000 1.150 17 E CA -0.715 55.651 56.400 -0.058 0.000 0.926 17 E CB 0.749 30.422 29.700 -0.046 0.000 1.074 17 E HN 0.444 nan 8.360 nan 0.000 0.449 18 R N -0.020 120.431 120.500 -0.081 0.000 2.357 18 R HA 0.484 4.819 4.340 -0.009 0.000 0.296 18 R C -1.027 175.209 176.300 -0.105 0.000 1.052 18 R CA -0.258 55.779 56.100 -0.104 0.000 0.988 18 R CB 0.805 31.049 30.300 -0.093 0.000 1.025 18 R HN 0.471 nan 8.270 nan 0.000 0.469 19 A N 2.893 125.629 122.820 -0.140 0.000 2.331 19 A HA 0.497 4.812 4.320 -0.009 0.000 0.320 19 A C -0.981 176.503 177.584 -0.167 0.000 1.138 19 A CA -0.529 51.423 52.037 -0.141 0.000 0.790 19 A CB 1.795 20.697 19.000 -0.163 0.000 1.206 19 A HN 0.692 nan 8.150 nan 0.000 0.470 20 T N 3.056 117.531 114.554 -0.131 0.000 2.840 20 T HA 0.564 4.909 4.350 -0.009 0.000 0.287 20 T C -0.557 174.076 174.700 -0.111 0.000 0.991 20 T CA 0.029 62.049 62.100 -0.133 0.000 0.964 20 T CB 0.442 69.259 68.868 -0.085 0.000 0.954 20 T HN 0.471 nan 8.240 nan 0.000 0.438 21 I N 3.687 124.160 120.570 -0.161 0.000 2.465 21 I HA 0.428 4.593 4.170 -0.009 0.000 0.291 21 I C -0.275 175.866 176.117 0.040 0.000 1.014 21 I CA -1.036 60.222 61.300 -0.070 0.000 1.093 21 I CB 1.769 39.698 38.000 -0.118 0.000 1.267 21 I HN 0.458 nan 8.210 nan 0.000 0.431 22 N N 4.237 123.044 118.700 0.178 0.000 2.430 22 N HA 0.485 5.220 4.740 -0.009 0.000 0.298 22 N C -1.315 174.441 175.510 0.410 0.000 1.130 22 N CA -0.370 52.847 53.050 0.280 0.000 0.894 22 N CB 2.573 41.157 38.487 0.162 0.000 1.209 22 N HN 0.516 nan 8.380 nan 0.000 0.503 23 c N 0.615 119.475 118.600 0.433 0.000 2.516 23 c HA 0.722 5.286 4.570 -0.009 0.000 0.338 23 c C -0.299 173.946 174.090 0.259 0.000 1.132 23 c CA -0.499 56.007 56.329 0.294 0.000 1.310 23 c CB -0.232 42.340 42.510 0.103 0.000 1.898 23 c HN 0.805 nan 8.230 nan 0.000 0.452 24 K N 3.314 123.816 120.400 0.169 0.000 2.323 24 K HA 0.818 5.132 4.320 -0.009 0.000 0.259 24 K C -0.056 176.610 176.600 0.110 0.000 0.947 24 K CA 0.061 56.433 56.287 0.141 0.000 0.819 24 K CB 1.366 33.921 32.500 0.091 0.000 1.109 24 K HN 1.337 nan 8.250 nan 0.000 0.429 25 S N -0.035 115.740 115.700 0.125 0.000 2.541 25 S HA 0.338 4.803 4.470 -0.009 0.000 0.283 25 S C 1.089 175.715 174.600 0.044 0.000 1.196 25 S CA 0.115 58.357 58.200 0.070 0.000 1.062 25 S CB 1.518 64.761 63.200 0.070 0.000 1.009 25 S HN 1.177 nan 8.310 nan 0.000 0.502 26 S N 1.546 117.263 115.700 0.029 0.000 2.595 26 S HA -0.030 4.435 4.470 -0.009 0.000 0.235 26 S C 1.366 175.972 174.600 0.009 0.000 0.974 26 S CA 0.594 58.807 58.200 0.022 0.000 0.942 26 S CB -1.228 61.987 63.200 0.026 0.000 0.766 26 S HN 2.079 nan 8.310 nan 0.000 0.536 27 S N 1.744 117.471 115.700 0.045 0.000 1.537 27 S HA -0.356 4.108 4.470 -0.009 0.000 0.241 27 S C 0.814 175.427 174.600 0.022 0.000 0.763 27 S CA 1.315 59.533 58.200 0.031 0.000 1.304 27 S CB -2.591 60.629 63.200 0.033 0.000 1.584 27 S HN 0.918 nan 8.310 nan 0.000 0.514 28 N N 1.451 120.168 118.700 0.030 0.000 2.236 28 N HA 0.485 5.219 4.740 -0.009 0.000 0.196 28 N C 0.513 175.999 175.510 -0.038 0.000 1.114 28 N CA 0.689 53.733 53.050 -0.010 0.000 0.859 28 N CB 0.410 38.883 38.487 -0.023 0.000 0.982 28 N HN 1.018 nan 8.380 nan 0.000 0.493 29 S N -1.282 114.418 115.700 0.000 0.000 3.380 29 S HA -0.206 4.259 4.470 -0.009 0.000 0.300 29 S C -0.358 174.230 174.600 -0.021 0.000 1.255 29 S CA 0.774 58.970 58.200 -0.006 0.000 0.963 29 S CB -1.632 61.552 63.200 -0.027 0.000 1.106 29 S HN 0.613 nan 8.310 nan 0.000 0.629 30 K N 1.545 121.936 120.400 -0.014 0.000 2.130 30 K HA 0.381 4.695 4.320 -0.009 0.000 0.268 30 K C -0.160 176.576 176.600 0.227 0.000 0.983 30 K CA -0.664 55.577 56.287 -0.076 0.000 0.893 30 K CB 0.564 32.734 32.500 -0.549 0.000 1.066 30 K HN 0.108 nan 8.250 nan 0.000 0.450 31 N N 2.424 121.269 118.700 0.242 0.000 2.437 31 N HA 0.124 4.859 4.740 -0.009 0.000 0.259 31 N C -1.043 174.644 175.510 0.295 0.000 0.983 31 N CA -0.320 52.915 53.050 0.309 0.000 0.937 31 N CB 0.759 39.453 38.487 0.346 0.000 1.122 31 N HN 0.406 nan 8.380 nan 0.000 0.499 32 Y N 2.499 122.746 120.300 -0.089 0.000 2.667 32 Y HA 0.232 4.777 4.550 -0.009 0.000 0.340 32 Y C 0.222 175.492 175.900 -1.050 0.000 1.303 32 Y CA -0.275 57.436 58.100 -0.649 0.000 1.769 32 Y CB -0.031 38.073 38.460 -0.593 0.000 1.804 32 Y HN 0.263 nan 8.280 nan 0.000 0.451 33 L N 1.598 122.450 121.223 -0.619 0.000 2.436 33 L HA 0.894 5.229 4.340 -0.009 0.000 0.268 33 L C -0.998 175.709 176.870 -0.272 0.000 0.974 33 L CA -0.614 53.865 54.840 -0.602 0.000 0.826 33 L CB 1.702 43.147 42.059 -1.022 0.000 1.291 33 L HN 0.317 nan 8.230 nan 0.000 0.406 34 A N 3.887 126.573 122.820 -0.224 0.000 2.423 34 A HA 0.843 5.158 4.320 -0.009 0.000 0.304 34 A C -2.168 175.262 177.584 -0.257 0.000 1.104 34 A CA -0.515 51.459 52.037 -0.105 0.000 0.757 34 A CB 1.243 20.239 19.000 -0.007 0.000 1.313 34 A HN 0.725 nan 8.150 nan 0.000 0.423 35 W N -0.237 121.023 121.300 -0.068 0.000 2.785 35 W HA 0.671 5.327 4.660 -0.007 0.000 0.333 35 W C -1.271 175.203 176.519 -0.075 0.000 1.062 35 W CA 0.046 57.421 57.345 0.049 0.000 1.233 35 W CB 1.692 31.190 29.460 0.064 0.000 1.413 35 W HN 0.622 nan 8.180 nan 0.000 0.489 36 Y N 1.120 121.694 120.300 0.456 0.000 2.536 36 Y HA 0.423 4.968 4.550 -0.008 0.000 0.347 36 Y C -0.081 175.993 175.900 0.290 0.000 1.000 36 Y CA -1.327 56.970 58.100 0.329 0.000 1.051 36 Y CB 2.266 40.937 38.460 0.352 0.000 1.259 36 Y HN 0.293 nan 8.280 nan 0.000 0.468 37 Q N 2.224 122.166 119.800 0.238 0.000 2.342 37 Q HA 0.483 4.818 4.340 -0.009 0.000 0.267 37 Q C -1.695 174.276 176.000 -0.048 0.000 1.038 37 Q CA -0.871 54.844 55.803 -0.145 0.000 0.832 37 Q CB 2.230 30.847 28.738 -0.201 0.000 1.323 37 Q HN 0.812 nan 8.270 nan 0.000 0.448 38 Q N 3.020 122.724 119.800 -0.161 0.000 2.268 38 Q HA 0.390 4.725 4.340 -0.009 0.000 0.266 38 Q C -1.719 174.229 176.000 -0.086 0.000 1.006 38 Q CA -0.536 55.247 55.803 -0.033 0.000 0.824 38 Q CB 1.805 30.616 28.738 0.122 0.000 1.306 38 Q HN 0.550 nan 8.270 nan 0.000 0.424 39 K N 3.335 123.707 120.400 -0.047 0.000 2.166 39 K HA 0.553 4.867 4.320 -0.009 0.000 0.245 39 K C -2.567 174.024 176.600 -0.014 0.000 0.967 39 K CA -2.077 54.188 56.287 -0.037 0.000 0.863 39 K CB 1.270 33.757 32.500 -0.022 0.000 1.107 39 K HN 0.407 nan 8.250 nan 0.000 0.436 40 P HA -0.064 nan 4.420 nan 0.000 0.262 40 P C 0.360 177.659 177.300 -0.002 0.000 1.182 40 P CA 0.966 64.064 63.100 -0.003 0.000 0.761 40 P CB 0.337 32.037 31.700 -0.001 0.000 0.795 41 G N 1.604 110.402 108.800 -0.003 0.000 2.155 41 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.257 41 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.257 41 G C -0.077 174.820 174.900 -0.005 0.000 0.983 41 G CA -0.087 45.011 45.100 -0.004 0.000 0.676 41 G HN 0.597 nan 8.290 nan 0.000 0.528 42 Q N -0.150 119.648 119.800 -0.004 0.000 2.451 42 Q HA 0.558 4.892 4.340 -0.009 0.000 0.281 42 Q C -2.497 173.502 176.000 -0.002 0.000 1.099 42 Q CA -2.034 53.768 55.803 -0.002 0.000 0.806 42 Q CB 2.900 31.639 28.738 0.002 0.000 1.419 42 Q HN 0.242 nan 8.270 nan 0.000 0.427 43 P HA 0.228 nan 4.420 nan 0.000 0.274 43 P C -2.616 174.699 177.300 0.024 0.000 1.246 43 P CA -1.350 61.747 63.100 -0.005 0.000 0.795 43 P CB -0.073 31.625 31.700 -0.004 0.000 1.006 44 P HA 0.245 nan 4.420 nan 0.000 0.272 44 P C -0.534 176.892 177.300 0.209 0.000 1.230 44 P CA 0.253 63.425 63.100 0.121 0.000 0.788 44 P CB 0.265 31.966 31.700 0.001 0.000 0.949 45 K N 2.238 122.806 120.400 0.281 0.000 2.507 45 K HA 0.420 4.734 4.320 -0.009 0.000 0.252 45 K C -1.504 175.170 176.600 0.124 0.000 0.943 45 K CA -0.848 55.545 56.287 0.176 0.000 0.808 45 K CB 0.438 32.968 32.500 0.050 0.000 1.142 45 K HN 0.217 nan 8.250 nan 0.000 0.426 46 L N 5.973 127.170 121.223 -0.043 0.000 2.462 46 L HA 0.230 4.565 4.340 -0.009 0.000 0.272 46 L C -0.253 176.479 176.870 -0.231 0.000 1.166 46 L CA 0.674 55.242 54.840 -0.454 0.000 0.880 46 L CB 0.157 41.976 42.059 -0.401 0.000 1.142 46 L HN 0.934 nan 8.230 nan 0.000 0.473 47 L N 5.221 126.314 121.223 -0.217 0.000 2.433 47 L HA 0.324 4.659 4.340 -0.009 0.000 0.200 47 L C -0.078 176.776 176.870 -0.027 0.000 1.059 47 L CA 0.008 54.766 54.840 -0.137 0.000 0.835 47 L CB 0.146 42.099 42.059 -0.177 0.000 1.076 47 L HN 0.435 nan 8.230 nan 0.000 0.481 48 I N -0.558 120.031 120.570 0.032 0.000 2.686 48 I HA 0.329 4.494 4.170 -0.009 0.000 0.295 48 I C -1.132 175.050 176.117 0.108 0.000 1.114 48 I CA -0.687 60.661 61.300 0.081 0.000 1.038 48 I CB 1.926 40.044 38.000 0.196 0.000 1.238 48 I HN 0.007 nan 8.210 nan 0.000 0.420 49 Y N 0.297 120.577 120.300 -0.033 0.000 2.638 49 Y HA 0.605 5.150 4.550 -0.008 0.000 0.339 49 Y C -0.423 175.510 175.900 0.056 0.000 1.084 49 Y CA -2.083 55.943 58.100 -0.122 0.000 1.068 49 Y CB 0.597 38.821 38.460 -0.393 0.000 1.294 49 Y HN 0.697 nan 8.280 nan 0.000 0.480 50 W N 1.136 122.540 121.300 0.173 0.000 4.849 50 W HA -0.201 4.454 4.660 -0.010 0.000 0.358 50 W C 1.248 177.753 176.519 -0.023 0.000 1.331 50 W CA 1.061 58.407 57.345 0.002 0.000 0.844 50 W CB -1.462 27.972 29.460 -0.043 0.000 2.434 50 W HN 1.342 nan 8.180 nan 0.000 1.458 51 A N -2.108 120.820 122.820 0.180 0.000 3.925 51 A HA -0.455 3.860 4.320 -0.009 0.000 0.247 51 A C 1.442 179.176 177.584 0.250 0.000 0.630 51 A CA 2.921 55.075 52.037 0.195 0.000 1.174 51 A CB -1.993 17.187 19.000 0.300 0.000 1.222 51 A HN 1.394 nan 8.150 nan 0.000 0.676 52 S N -2.713 113.082 115.700 0.158 0.000 2.993 52 S HA 0.442 4.907 4.470 -0.009 0.000 0.257 52 S C 0.113 174.708 174.600 -0.008 0.000 0.997 52 S CA 0.783 59.040 58.200 0.095 0.000 1.191 52 S CB 0.110 63.370 63.200 0.100 0.000 1.143 52 S HN 0.840 nan 8.310 nan 0.000 0.655 53 T N 3.195 117.674 114.554 -0.124 0.000 2.767 53 T HA 0.432 4.776 4.350 -0.009 0.000 0.288 53 T C -0.221 174.264 174.700 -0.359 0.000 0.963 53 T CA -0.420 61.506 62.100 -0.290 0.000 1.019 53 T CB 1.256 69.823 68.868 -0.502 0.000 0.923 53 T HN 0.369 nan 8.240 nan 0.000 0.468 54 R N 2.288 122.689 120.500 -0.164 0.000 2.390 54 R HA 0.238 4.572 4.340 -0.009 0.000 0.291 54 R C 0.234 176.542 176.300 0.014 0.000 1.070 54 R CA -0.563 55.503 56.100 -0.056 0.000 1.014 54 R CB 0.578 30.886 30.300 0.013 0.000 1.007 54 R HN 0.583 nan 8.270 nan 0.000 0.466 55 E N 2.147 122.409 120.200 0.104 0.000 2.390 55 E HA 0.049 4.394 4.350 -0.009 0.000 0.261 55 E C -0.887 175.777 176.600 0.106 0.000 1.076 55 E CA 0.002 56.522 56.400 0.201 0.000 0.905 55 E CB 0.923 30.691 29.700 0.112 0.000 0.984 55 E HN 0.537 nan 8.360 nan 0.000 0.427 56 S N 2.376 118.135 115.700 0.098 0.000 2.552 56 S HA 0.363 4.827 4.470 -0.009 0.000 0.289 56 S C 1.095 175.719 174.600 0.040 0.000 1.304 56 S CA 0.458 58.695 58.200 0.061 0.000 1.063 56 S CB 0.374 63.601 63.200 0.044 0.000 0.848 56 S HN 0.938 nan 8.310 nan 0.000 0.499 57 G N 1.626 110.451 108.800 0.041 0.000 2.205 57 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.261 57 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.261 57 G C 0.159 175.086 174.900 0.046 0.000 0.980 57 G CA 0.089 45.211 45.100 0.037 0.000 0.632 57 G HN 0.733 nan 8.290 nan 0.000 0.533 58 V N 2.538 122.481 119.914 0.048 0.000 2.530 58 V HA 0.400 4.514 4.120 -0.009 0.000 0.282 58 V C -1.188 174.990 176.094 0.139 0.000 1.048 58 V CA -1.198 61.139 62.300 0.061 0.000 0.997 58 V CB 1.200 33.030 31.823 0.011 0.000 0.987 58 V HN 0.146 nan 8.190 nan 0.000 0.477 59 P HA 0.131 nan 4.420 nan 0.000 0.265 59 P C 0.834 178.257 177.300 0.205 0.000 1.187 59 P CA 0.834 64.068 63.100 0.223 0.000 0.766 59 P CB 0.408 32.278 31.700 0.284 0.000 0.820 60 D N 2.957 123.412 120.400 0.092 0.000 2.309 60 D HA -0.193 4.442 4.640 -0.009 0.000 0.212 60 D C 1.567 177.869 176.300 0.004 0.000 0.968 60 D CA 1.236 55.267 54.000 0.051 0.000 0.882 60 D CB -0.676 40.136 40.800 0.020 0.000 0.918 60 D HN 0.578 nan 8.370 nan 0.000 0.503 61 R N -1.420 119.039 120.500 -0.068 0.000 2.285 61 R HA 0.142 4.477 4.340 -0.009 0.000 0.213 61 R C -0.250 175.856 176.300 -0.324 0.000 1.068 61 R CA 0.131 56.098 56.100 -0.221 0.000 1.004 61 R CB -0.407 29.695 30.300 -0.330 0.000 0.873 61 R HN 0.341 nan 8.270 nan 0.000 0.467 62 F N 2.016 121.932 119.950 -0.057 0.000 2.411 62 F HA 0.311 4.834 4.527 -0.007 0.000 0.350 62 F C 0.348 176.095 175.800 -0.088 0.000 1.114 62 F CA -0.366 57.582 58.000 -0.087 0.000 1.135 62 F CB 1.680 40.649 39.000 -0.052 0.000 1.120 62 F HN 0.066 nan 8.300 nan 0.000 0.495 63 S N 1.539 117.263 115.700 0.039 0.000 2.541 63 S HA 0.894 5.359 4.470 -0.009 0.000 0.271 63 S C -0.707 173.859 174.600 -0.057 0.000 1.133 63 S CA -0.865 57.333 58.200 -0.003 0.000 0.876 63 S CB 1.674 64.859 63.200 -0.026 0.000 1.105 63 S HN 0.894 nan 8.310 nan 0.000 0.470 64 G N 0.602 109.401 108.800 -0.003 0.000 2.448 64 G HA2 0.747 4.702 3.960 -0.009 0.000 0.324 64 G HA3 0.747 4.702 3.960 -0.009 0.000 0.324 64 G C -0.584 174.385 174.900 0.114 0.000 1.203 64 G CA -0.489 44.637 45.100 0.043 0.000 0.954 64 G HN 1.545 nan 8.290 nan 0.000 0.480 65 S N -0.618 115.185 115.700 0.173 0.000 2.671 65 S HA 0.962 5.426 4.470 -0.009 0.000 0.277 65 S C 0.001 174.734 174.600 0.221 0.000 1.165 65 S CA -0.017 58.275 58.200 0.153 0.000 0.822 65 S CB 1.655 64.891 63.200 0.060 0.000 1.150 65 S HN 2.620 nan 8.310 nan 0.000 0.479 66 G N -0.276 108.576 108.800 0.086 0.000 2.479 66 G HA2 0.412 4.366 3.960 -0.009 0.000 0.686 66 G HA3 0.412 4.366 3.960 -0.009 0.000 0.686 66 G C -0.569 174.203 174.900 -0.214 0.000 1.295 66 G CA -0.116 44.910 45.100 -0.123 0.000 0.922 66 G HN 1.918 nan 8.290 nan 0.000 0.582 67 S N -1.164 114.179 115.700 -0.595 0.000 2.567 67 S HA 0.820 5.285 4.470 -0.009 0.000 0.270 67 S C 1.075 175.385 174.600 -0.483 0.000 1.152 67 S CA 1.314 59.301 58.200 -0.355 0.000 0.835 67 S CB 0.980 64.116 63.200 -0.106 0.000 1.115 67 S HN 3.021 nan 8.310 nan 0.000 0.459 68 G N 2.431 111.147 108.800 -0.139 0.000 3.274 68 G HA2 -0.353 3.601 3.960 -0.009 0.000 0.313 68 G HA3 -0.353 3.601 3.960 -0.009 0.000 0.313 68 G C 0.938 175.820 174.900 -0.030 0.000 1.295 68 G CA 1.582 46.629 45.100 -0.089 0.000 1.004 68 G HN 2.016 nan 8.290 nan 0.000 0.614 69 T N -2.410 112.052 114.554 -0.153 0.000 3.004 69 T HA 0.423 4.768 4.350 -0.009 0.000 0.266 69 T C 0.004 174.658 174.700 -0.078 0.000 0.986 69 T CA 1.006 63.100 62.100 -0.010 0.000 0.902 69 T CB 0.713 69.571 68.868 -0.017 0.000 1.118 69 T HN 0.473 nan 8.240 nan 0.000 0.522 70 D N 1.030 121.172 120.400 -0.429 0.000 2.492 70 D HA 0.554 5.188 4.640 -0.009 0.000 0.248 70 D C -1.323 174.602 176.300 -0.625 0.000 1.101 70 D CA -0.265 53.550 54.000 -0.309 0.000 0.840 70 D CB 1.605 42.298 40.800 -0.177 0.000 1.209 70 D HN 0.217 nan 8.370 nan 0.000 0.524 71 F N 0.060 120.085 119.950 0.124 0.000 2.603 71 F HA 0.520 5.042 4.527 -0.009 0.000 0.317 71 F C 0.486 176.480 175.800 0.324 0.000 1.066 71 F CA -0.581 57.550 58.000 0.219 0.000 0.941 71 F CB 2.359 41.508 39.000 0.249 0.000 1.291 71 F HN -0.078 nan 8.300 nan 0.000 0.472 72 T N 2.315 117.158 114.554 0.482 0.000 2.933 72 T HA 0.540 4.885 4.350 -0.009 0.000 0.305 72 T C -1.849 172.795 174.700 -0.094 0.000 1.092 72 T CA -0.489 61.739 62.100 0.214 0.000 1.008 72 T CB 2.014 70.921 68.868 0.064 0.000 1.102 72 T HN 0.465 nan 8.240 nan 0.000 0.469 73 L N 2.679 123.541 121.223 -0.602 0.000 2.322 73 L HA 0.779 5.113 4.340 -0.009 0.000 0.281 73 L C -0.599 175.979 176.870 -0.487 0.000 1.014 73 L CA 0.231 54.508 54.840 -0.938 0.000 0.815 73 L CB 1.548 42.551 42.059 -1.760 0.000 1.247 73 L HN 0.678 nan 8.230 nan 0.000 0.421 74 T N 6.216 120.574 114.554 -0.326 0.000 2.861 74 T HA 0.592 4.937 4.350 -0.009 0.000 0.287 74 T C -0.362 174.191 174.700 -0.246 0.000 1.003 74 T CA -0.180 61.776 62.100 -0.241 0.000 0.977 74 T CB 1.149 69.920 68.868 -0.162 0.000 0.996 74 T HN 0.427 nan 8.240 nan 0.000 0.448 75 I N 3.091 123.487 120.570 -0.291 0.000 2.359 75 I HA 0.171 4.335 4.170 -0.009 0.000 0.284 75 I C 1.703 177.646 176.117 -0.290 0.000 1.018 75 I CA -0.537 60.518 61.300 -0.408 0.000 1.173 75 I CB 1.620 39.339 38.000 -0.469 0.000 1.326 75 I HN 0.809 nan 8.210 nan 0.000 0.462 76 S N 3.482 119.027 115.700 -0.259 0.000 2.359 76 S HA -0.163 4.302 4.470 -0.009 0.000 0.222 76 S C 1.059 175.564 174.600 -0.159 0.000 1.038 76 S CA 0.986 59.080 58.200 -0.176 0.000 1.051 76 S CB -0.096 63.017 63.200 -0.144 0.000 0.944 76 S HN 0.571 nan 8.310 nan 0.000 0.433 77 S N 0.953 116.544 115.700 -0.182 0.000 2.718 77 S HA 0.536 5.001 4.470 -0.009 0.000 0.294 77 S C -0.793 173.712 174.600 -0.160 0.000 1.157 77 S CA -0.908 57.208 58.200 -0.140 0.000 1.121 77 S CB 0.559 63.695 63.200 -0.107 0.000 1.015 77 S HN 0.494 nan 8.310 nan 0.000 0.479 78 L N 5.517 126.659 121.223 -0.135 0.000 2.513 78 L HA 0.311 4.645 4.340 -0.009 0.000 0.272 78 L C -0.014 176.812 176.870 -0.072 0.000 1.187 78 L CA 1.220 55.991 54.840 -0.115 0.000 0.895 78 L CB 0.348 42.359 42.059 -0.080 0.000 1.147 78 L HN 0.701 nan 8.230 nan 0.000 0.483 79 Q N 3.512 123.279 119.800 -0.054 0.000 2.348 79 Q HA 0.516 4.851 4.340 -0.009 0.000 0.271 79 Q C 0.934 176.943 176.000 0.016 0.000 1.067 79 Q CA -0.248 55.544 55.803 -0.017 0.000 0.839 79 Q CB 1.710 30.441 28.738 -0.011 0.000 1.354 79 Q HN 0.829 nan 8.270 nan 0.000 0.447 80 A N 1.639 124.471 122.820 0.019 0.000 1.958 80 A HA -0.293 4.022 4.320 -0.009 0.000 0.221 80 A C 1.970 179.585 177.584 0.051 0.000 1.178 80 A CA 2.438 54.493 52.037 0.030 0.000 0.642 80 A CB -0.998 18.016 19.000 0.023 0.000 0.816 80 A HN 0.914 nan 8.150 nan 0.000 0.453 81 E N -0.002 120.234 120.200 0.060 0.000 2.472 81 E HA -0.128 4.217 4.350 -0.009 0.000 0.200 81 E C 1.228 177.909 176.600 0.134 0.000 1.046 81 E CA 1.168 57.618 56.400 0.083 0.000 0.871 81 E CB -0.684 29.065 29.700 0.082 0.000 0.806 81 E HN 0.707 nan 8.360 nan 0.000 0.533 82 D N -0.258 120.235 120.400 0.155 0.000 2.355 82 D HA 0.039 4.674 4.640 -0.009 0.000 0.218 82 D C 0.331 176.796 176.300 0.276 0.000 1.004 82 D CA 0.090 54.255 54.000 0.274 0.000 0.880 82 D CB 0.314 41.240 40.800 0.211 0.000 0.911 82 D HN 0.305 nan 8.370 nan 0.000 0.528 83 V N 1.320 121.328 119.914 0.158 0.000 2.485 83 V HA 0.421 4.536 4.120 -0.009 0.000 0.287 83 V C 0.646 176.791 176.094 0.084 0.000 1.022 83 V CA 0.221 62.597 62.300 0.127 0.000 1.067 83 V CB 0.206 32.072 31.823 0.072 0.000 0.967 83 V HN 0.291 nan 8.190 nan 0.000 0.479 84 A N 4.646 127.503 122.820 0.062 0.000 2.375 84 A HA 0.658 4.972 4.320 -0.009 0.000 0.299 84 A C -1.266 176.200 177.584 -0.196 0.000 1.044 84 A CA -0.511 51.460 52.037 -0.109 0.000 0.585 84 A CB 0.673 19.531 19.000 -0.236 0.000 1.438 84 A HN 0.518 nan 8.150 nan 0.000 0.574 85 V N 0.529 120.248 119.914 -0.325 0.000 2.472 85 V HA 0.576 4.690 4.120 -0.009 0.000 0.290 85 V C -1.161 174.572 176.094 -0.601 0.000 1.037 85 V CA -0.131 61.960 62.300 -0.349 0.000 0.908 85 V CB 0.974 32.597 31.823 -0.333 0.000 0.985 85 V HN 0.661 nan 8.190 nan 0.000 0.454 86 Y N 3.552 123.740 120.300 -0.187 0.000 2.364 86 Y HA 0.677 5.223 4.550 -0.007 0.000 0.340 86 Y C -0.592 175.297 175.900 -0.019 0.000 0.975 86 Y CA -0.630 57.471 58.100 0.000 0.000 1.089 86 Y CB 1.744 40.281 38.460 0.129 0.000 1.192 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.421 122.039 120.300 0.530 0.000 2.462 87 Y HA 0.575 5.120 4.550 -0.008 0.000 0.346 87 Y C -0.020 176.083 175.900 0.339 0.000 0.976 87 Y CA -1.596 56.763 58.100 0.433 0.000 1.044 87 Y CB 1.432 40.145 38.460 0.421 0.000 1.230 87 Y HN 0.729 nan 8.280 nan 0.000 0.455 88 c N 1.332 120.000 118.600 0.113 0.000 2.365 88 c HA 0.854 5.419 4.570 -0.009 0.000 0.349 88 c C -0.571 173.326 174.090 -0.321 0.000 1.191 88 c CA -0.727 55.274 56.329 -0.548 0.000 2.114 88 c CB 1.200 43.019 42.510 -1.152 0.000 2.367 88 c HN 0.908 nan 8.230 nan 0.000 0.530 89 Q N 1.304 120.813 119.800 -0.486 0.000 2.345 89 Q HA 0.552 4.887 4.340 -0.009 0.000 0.275 89 Q C -1.572 174.156 176.000 -0.454 0.000 1.063 89 Q CA -0.155 55.256 55.803 -0.652 0.000 0.819 89 Q CB 2.200 30.324 28.738 -1.023 0.000 1.356 89 Q HN 0.933 nan 8.270 nan 0.000 0.418 90 Q N 1.874 121.441 119.800 -0.388 0.000 2.312 90 Q HA 0.378 4.713 4.340 -0.009 0.000 0.263 90 Q C -1.372 174.417 176.000 -0.352 0.000 0.995 90 Q CA -0.461 55.128 55.803 -0.356 0.000 0.853 90 Q CB 0.949 29.535 28.738 -0.254 0.000 1.300 90 Q HN 0.690 nan 8.270 nan 0.000 0.448 91 Y N 0.585 120.600 120.300 -0.475 0.000 2.696 91 Y HA 0.354 4.899 4.550 -0.009 0.000 0.255 91 Y C -0.054 175.597 175.900 -0.416 0.000 1.103 91 Y CA -1.134 56.320 58.100 -1.076 0.000 1.126 91 Y CB -0.333 37.440 38.460 -1.146 0.000 1.197 91 Y HN 0.732 nan 8.280 nan 0.000 0.574 92 Y N 2.184 122.272 120.300 -0.353 0.000 2.243 92 Y HA 0.196 4.741 4.550 -0.008 0.000 0.293 92 Y C 0.531 176.336 175.900 -0.158 0.000 1.124 92 Y CA 0.806 58.706 58.100 -0.334 0.000 1.159 92 Y CB 0.294 38.577 38.460 -0.295 0.000 1.008 92 Y HN 0.228 nan 8.280 nan 0.000 0.527 93 S N -0.564 115.151 115.700 0.025 0.000 2.541 93 S HA 0.353 4.817 4.470 -0.009 0.000 0.271 93 S C -1.524 173.166 174.600 0.150 0.000 1.133 93 S CA -1.010 57.199 58.200 0.014 0.000 0.876 93 S CB 1.273 64.481 63.200 0.013 0.000 1.105 93 S HN 0.238 nan 8.310 nan 0.000 0.470 94 H N 2.638 121.776 119.070 0.112 0.000 2.652 94 H HA 0.394 4.945 4.556 -0.009 0.000 0.349 94 H C -1.964 173.368 175.328 0.007 0.000 1.099 94 H CA -0.644 55.369 56.048 -0.057 0.000 1.417 94 H CB 0.618 30.252 29.762 -0.213 0.000 1.457 94 H HN 0.571 nan 8.280 nan 0.000 0.568 95 P HA 0.068 nan 4.420 nan 0.000 0.280 95 P C -0.534 176.890 177.300 0.207 0.000 1.244 95 P CA -0.316 62.861 63.100 0.129 0.000 0.784 95 P CB 0.640 32.392 31.700 0.086 0.000 0.913 96 Y N 0.959 121.316 120.300 0.094 0.000 2.426 96 Y HA 0.273 4.818 4.550 -0.008 0.000 0.344 96 Y C 1.529 177.459 175.900 0.049 0.000 1.256 96 Y CA -0.417 57.695 58.100 0.021 0.000 1.451 96 Y CB 0.191 38.661 38.460 0.016 0.000 1.342 96 Y HN 0.471 nan 8.280 nan 0.000 0.600 97 S N 0.434 116.224 115.700 0.149 0.000 2.570 97 S HA 0.801 5.265 4.470 -0.009 0.000 0.270 97 S C -1.476 173.120 174.600 -0.007 0.000 1.149 97 S CA -1.015 57.267 58.200 0.136 0.000 0.837 97 S CB 1.673 64.935 63.200 0.103 0.000 1.124 97 S HN 0.238 nan 8.310 nan 0.000 0.465 98 F N 0.576 120.504 119.950 -0.036 0.000 2.556 98 F HA 0.787 5.309 4.527 -0.009 0.000 0.327 98 F C 1.190 176.989 175.800 -0.002 0.000 1.059 98 F CA -0.132 57.834 58.000 -0.057 0.000 0.953 98 F CB 1.695 40.596 39.000 -0.165 0.000 1.227 98 F HN 1.010 nan 8.300 nan 0.000 0.478 99 G N 0.298 109.240 108.800 0.237 0.000 2.616 99 G HA2 0.256 4.211 3.960 -0.009 0.000 0.268 99 G HA3 0.256 4.211 3.960 -0.009 0.000 0.268 99 G C 0.426 175.511 174.900 0.307 0.000 1.213 99 G CA -0.427 44.797 45.100 0.208 0.000 0.926 99 G HN 0.649 nan 8.290 nan 0.000 0.523 100 Q N -0.285 119.663 119.800 0.246 0.000 2.436 100 Q HA 0.209 4.544 4.340 -0.009 0.000 0.209 100 Q C 0.851 177.052 176.000 0.335 0.000 0.965 100 Q CA 1.002 56.954 55.803 0.248 0.000 0.910 100 Q CB -0.317 28.515 28.738 0.157 0.000 0.980 100 Q HN 1.799 nan 8.270 nan 0.000 0.491 101 G N 0.194 109.187 108.800 0.320 0.000 2.712 101 G HA2 -0.124 3.830 3.960 -0.009 0.000 0.686 101 G HA3 -0.124 3.830 3.960 -0.009 0.000 0.686 101 G C -0.921 173.994 174.900 0.024 0.000 1.181 101 G CA -0.268 44.838 45.100 0.010 0.000 0.762 101 G HN 0.200 nan 8.290 nan 0.000 0.641 102 T N 1.631 116.187 114.554 0.004 0.000 2.841 102 T HA 0.787 5.132 4.350 -0.009 0.000 0.285 102 T C 0.471 175.213 174.700 0.070 0.000 0.991 102 T CA 0.218 62.367 62.100 0.083 0.000 0.966 102 T CB 1.549 70.513 68.868 0.161 0.000 0.962 102 T HN 1.339 nan 8.240 nan 0.000 0.438 103 K N 2.449 122.881 120.400 0.053 0.000 2.258 103 K HA 0.663 4.977 4.320 -0.009 0.000 0.284 103 K C -0.654 176.004 176.600 0.097 0.000 1.051 103 K CA -0.639 55.679 56.287 0.052 0.000 0.923 103 K CB 0.522 33.038 32.500 0.028 0.000 1.046 103 K HN 0.527 nan 8.250 nan 0.000 0.474 104 L N 2.366 123.677 121.223 0.146 0.000 2.305 104 L HA 0.499 4.834 4.340 -0.009 0.000 0.284 104 L C -0.397 176.537 176.870 0.106 0.000 1.013 104 L CA -0.146 54.783 54.840 0.150 0.000 0.819 104 L CB 1.404 43.623 42.059 0.266 0.000 1.227 104 L HN 0.891 nan 8.230 nan 0.000 0.417 105 E N 4.139 124.379 120.200 0.066 0.000 2.392 105 E HA 0.479 4.823 4.350 -0.009 0.000 0.269 105 E C -1.063 175.557 176.600 0.033 0.000 0.924 105 E CA -1.112 55.316 56.400 0.048 0.000 0.784 105 E CB 2.199 31.920 29.700 0.036 0.000 1.292 105 E HN 0.371 nan 8.360 nan 0.000 0.447 106 I N 1.939 122.525 120.570 0.027 0.000 2.529 106 I HA 0.244 4.408 4.170 -0.009 0.000 0.284 106 I C 0.709 176.833 176.117 0.012 0.000 1.082 106 I CA 0.330 61.640 61.300 0.017 0.000 1.406 106 I CB 0.082 38.091 38.000 0.015 0.000 1.405 106 I HN 0.587 nan 8.210 nan 0.000 0.548 107 K N 0.000 120.404 120.400 0.006 0.000 2.780 107 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 107 K CA 0.000 56.289 56.287 0.004 0.000 0.838 107 K CB 0.000 32.502 32.500 0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543