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 3e3q_1_V DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSXXXXXDPP DATA SEQUENCE PLLTFGSGTK VIVL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.688 174.600 0.147 0.000 1.055 2 S CA 0.000 58.282 58.200 0.137 0.000 1.107 2 S CB 0.000 63.279 63.200 0.131 0.000 0.593 3 V N 1.782 121.762 119.914 0.111 0.000 2.823 3 V HA 0.969 5.089 4.120 0.000 0.000 0.312 3 V C -0.463 175.700 176.094 0.116 0.000 1.072 3 V CA -0.489 61.887 62.300 0.126 0.000 0.937 3 V CB 1.890 33.755 31.823 0.069 0.000 1.013 3 V HN 0.724 nan 8.190 nan 0.000 0.430 4 T N 3.947 118.578 114.554 0.129 0.000 2.881 4 T HA 0.472 4.822 4.350 0.000 0.000 0.291 4 T C -0.690 174.087 174.700 0.128 0.000 0.990 4 T CA -0.305 61.864 62.100 0.116 0.000 0.976 4 T CB 1.327 70.256 68.868 0.101 0.000 0.970 4 T HN 0.852 nan 8.240 nan 0.000 0.438 5 Q N 3.811 123.682 119.800 0.119 0.000 2.466 5 Q HA 0.226 4.566 4.340 0.000 0.000 0.242 5 Q C -1.433 174.626 176.000 0.100 0.000 1.046 5 Q CA -2.124 53.757 55.803 0.130 0.000 0.841 5 Q CB 1.564 30.385 28.738 0.137 0.000 1.193 5 Q HN 0.431 nan 8.270 nan 0.000 0.508 6 P HA -0.185 nan 4.420 nan 0.000 0.217 6 P C -0.404 176.923 177.300 0.045 0.000 1.148 6 P CA 1.242 64.377 63.100 0.058 0.000 0.828 6 P CB 0.408 32.136 31.700 0.046 0.000 0.783 7 D N -0.618 119.808 120.400 0.044 0.000 2.233 7 D HA 0.331 4.971 4.640 0.000 0.000 0.240 7 D C 0.946 177.269 176.300 0.037 0.000 1.074 7 D CA -0.287 53.732 54.000 0.031 0.000 0.838 7 D CB 2.161 42.970 40.800 0.015 0.000 1.124 7 D HN -0.040 nan 8.370 nan 0.000 0.475 8 A N 3.752 126.590 122.820 0.031 0.000 1.872 8 A HA -0.040 4.280 4.320 0.000 0.000 0.214 8 A C 1.115 178.711 177.584 0.021 0.000 1.187 8 A CA 1.008 53.062 52.037 0.029 0.000 0.614 8 A CB 0.281 19.298 19.000 0.028 0.000 0.826 8 A HN 0.440 nan 8.150 nan 0.000 0.442 9 R N -1.530 118.982 120.500 0.019 0.000 2.750 9 R HA 0.633 4.973 4.340 0.000 0.000 0.281 9 R C -1.998 174.308 176.300 0.011 0.000 0.972 9 R CA -0.407 55.704 56.100 0.017 0.000 0.912 9 R CB 2.461 32.771 30.300 0.017 0.000 1.187 9 R HN 0.120 nan 8.270 nan 0.000 0.464 10 V N 1.334 121.254 119.914 0.010 0.000 2.851 10 V HA 0.400 4.520 4.120 0.000 0.000 0.307 10 V C -0.780 175.314 176.094 0.000 0.000 1.129 10 V CA -0.664 61.633 62.300 -0.004 0.000 0.932 10 V CB 2.600 34.410 31.823 -0.021 0.000 1.024 10 V HN 0.780 nan 8.190 nan 0.000 0.426 11 T N 3.815 118.365 114.554 -0.006 0.000 2.841 11 T HA 0.764 5.114 4.350 0.000 0.000 0.283 11 T C -0.703 173.988 174.700 -0.015 0.000 1.000 11 T CA -0.497 61.602 62.100 -0.002 0.000 0.977 11 T CB 1.685 70.555 68.868 0.003 0.000 0.979 11 T HN 0.813 nan 8.240 nan 0.000 0.446 12 V N 0.235 120.140 119.914 -0.016 0.000 3.007 12 V HA 0.770 4.890 4.120 0.000 0.000 0.311 12 V C -0.164 175.917 176.094 -0.022 0.000 1.120 12 V CA -1.061 61.221 62.300 -0.030 0.000 0.980 12 V CB 2.079 33.870 31.823 -0.052 0.000 1.033 12 V HN 0.762 nan 8.190 nan 0.000 0.429 13 S N 1.883 117.567 115.700 -0.027 0.000 2.499 13 S HA 0.261 4.731 4.470 0.000 0.000 0.275 13 S C 0.090 174.674 174.600 -0.026 0.000 1.257 13 S CA -0.162 58.026 58.200 -0.019 0.000 1.050 13 S CB 0.563 63.752 63.200 -0.019 0.000 0.937 13 S HN 1.008 nan 8.310 nan 0.000 0.490 14 E N 1.525 121.720 120.200 -0.008 0.000 2.568 14 E HA 0.152 4.502 4.350 0.000 0.000 0.262 14 E C 1.301 177.888 176.600 -0.023 0.000 0.961 14 E CA 0.971 57.369 56.400 -0.004 0.000 0.945 14 E CB -0.100 29.625 29.700 0.040 0.000 0.924 14 E HN 0.899 nan 8.360 nan 0.000 0.467 15 G N 2.297 111.051 108.800 -0.077 0.000 2.258 15 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 15 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 15 G C 0.344 175.179 174.900 -0.109 0.000 1.006 15 G CA 0.147 45.197 45.100 -0.083 0.000 0.620 15 G HN 0.938 nan 8.290 nan 0.000 0.511 16 A N 0.256 123.016 122.820 -0.101 0.000 2.259 16 A HA 0.793 5.113 4.320 0.000 0.000 0.278 16 A C 0.826 178.330 177.584 -0.134 0.000 1.107 16 A CA 0.909 52.888 52.037 -0.097 0.000 0.828 16 A CB 0.515 19.471 19.000 -0.073 0.000 1.111 16 A HN 1.047 nan 8.150 nan 0.000 0.498 17 S N -0.816 114.812 115.700 -0.120 0.000 2.584 17 S HA 0.488 4.958 4.470 0.000 0.000 0.273 17 S C -0.502 174.013 174.600 -0.142 0.000 1.311 17 S CA -0.262 57.852 58.200 -0.143 0.000 1.034 17 S CB 0.879 64.007 63.200 -0.119 0.000 0.939 17 S HN 0.660 nan 8.310 nan 0.000 0.513 18 L N 2.568 123.686 121.223 -0.176 0.000 2.362 18 L HA 0.569 4.909 4.340 0.000 0.000 0.271 18 L C -0.759 176.001 176.870 -0.184 0.000 1.002 18 L CA -0.086 54.649 54.840 -0.174 0.000 0.818 18 L CB 1.663 43.602 42.059 -0.199 0.000 1.298 18 L HN 0.656 nan 8.230 nan 0.000 0.420 19 Q N 5.163 124.861 119.800 -0.170 0.000 2.269 19 Q HA 0.461 4.801 4.340 0.000 0.000 0.263 19 Q C -2.131 173.757 176.000 -0.186 0.000 0.983 19 Q CA -0.517 55.181 55.803 -0.175 0.000 0.777 19 Q CB 1.718 30.378 28.738 -0.129 0.000 1.273 19 Q HN 0.764 nan 8.270 nan 0.000 0.440 20 L N 4.020 125.101 121.223 -0.236 0.000 2.305 20 L HA 0.580 4.920 4.340 0.000 0.000 0.284 20 L C 0.130 176.974 176.870 -0.043 0.000 1.013 20 L CA -0.669 54.080 54.840 -0.152 0.000 0.819 20 L CB 1.509 43.430 42.059 -0.231 0.000 1.227 20 L HN 0.443 nan 8.230 nan 0.000 0.417 21 R N 1.620 122.074 120.500 -0.077 0.000 2.490 21 R HA 0.485 4.825 4.340 0.000 0.000 0.278 21 R C -0.778 175.684 176.300 0.270 0.000 1.069 21 R CA -0.316 55.647 56.100 -0.228 0.000 1.080 21 R CB 1.612 31.640 30.300 -0.453 0.000 1.030 21 R HN 0.573 nan 8.270 nan 0.000 0.491 22 c N 2.885 121.829 118.600 0.573 0.000 2.716 22 c HA 0.383 4.953 4.570 0.000 0.000 0.366 22 c C -1.363 173.006 174.090 0.466 0.000 1.073 22 c CA -0.865 55.757 56.329 0.488 0.000 1.260 22 c CB 0.896 43.685 42.510 0.466 0.000 1.755 22 c HN 0.677 nan 8.230 nan 0.000 0.475 23 K N 4.442 125.025 120.400 0.305 0.000 2.207 23 K HA 0.543 4.863 4.320 0.000 0.000 0.255 23 K C -1.089 175.644 176.600 0.222 0.000 0.941 23 K CA -0.257 56.162 56.287 0.219 0.000 0.825 23 K CB 1.922 34.500 32.500 0.130 0.000 1.119 23 K HN 0.816 nan 8.250 nan 0.000 0.430 24 Y N -1.837 118.535 120.300 0.120 0.000 2.499 24 Y HA 0.575 5.125 4.550 0.000 0.000 0.347 24 Y C -0.482 175.486 175.900 0.114 0.000 0.987 24 Y CA -1.105 57.059 58.100 0.108 0.000 1.044 24 Y CB 1.801 40.321 38.460 0.101 0.000 1.245 24 Y HN 0.440 nan 8.280 nan 0.000 0.461 25 S N 3.548 119.364 115.700 0.193 0.000 2.718 25 S HA 0.573 5.043 4.470 0.000 0.000 0.294 25 S C -1.769 173.027 174.600 0.327 0.000 1.157 25 S CA -0.556 57.720 58.200 0.126 0.000 1.121 25 S CB 0.339 63.582 63.200 0.073 0.000 1.015 25 S HN 0.854 nan 8.310 nan 0.000 0.479 26 Y N 1.784 122.220 120.300 0.227 0.000 2.358 26 Y HA 0.429 4.979 4.550 0.000 0.000 0.324 26 Y C 0.612 176.605 175.900 0.155 0.000 1.123 26 Y CA -0.587 57.624 58.100 0.186 0.000 1.067 26 Y CB 1.561 40.144 38.460 0.206 0.000 1.230 26 Y HN 0.550 nan 8.280 nan 0.000 0.429 27 S N 3.261 118.780 115.700 -0.302 0.000 2.355 27 S HA 0.025 4.495 4.470 0.000 0.000 0.222 27 S C 1.129 175.588 174.600 -0.235 0.000 1.031 27 S CA 1.059 59.130 58.200 -0.214 0.000 0.993 27 S CB -0.287 62.791 63.200 -0.205 0.000 0.859 27 S HN 0.768 nan 8.310 nan 0.000 0.453 28 A N 1.530 124.028 122.820 -0.536 0.000 2.281 28 A HA 0.383 4.703 4.320 0.000 0.000 0.271 28 A C 0.544 178.148 177.584 0.033 0.000 1.196 28 A CA -0.168 51.729 52.037 -0.234 0.000 0.807 28 A CB -0.448 18.425 19.000 -0.212 0.000 1.138 28 A HN 0.249 nan 8.150 nan 0.000 0.506 29 T N 3.039 117.601 114.554 0.013 0.000 2.793 29 T HA 0.321 4.671 4.350 0.000 0.000 0.289 29 T C -2.249 172.254 174.700 -0.328 0.000 0.956 29 T CA 0.042 62.031 62.100 -0.186 0.000 1.177 29 T CB -0.151 68.527 68.868 -0.317 0.000 0.897 29 T HN 0.464 nan 8.240 nan 0.000 0.533 30 P HA 0.214 nan 4.420 nan 0.000 0.282 30 P C -1.295 175.503 177.300 -0.836 0.000 1.274 30 P CA -0.399 62.383 63.100 -0.530 0.000 0.770 30 P CB 0.287 31.639 31.700 -0.580 0.000 0.867 31 Y N 3.397 123.463 120.300 -0.390 0.000 2.587 31 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 31 Y C 0.592 176.160 175.900 -0.553 0.000 0.980 31 Y CA -0.825 57.029 58.100 -0.410 0.000 1.272 31 Y CB 1.021 39.375 38.460 -0.177 0.000 1.094 31 Y HN 0.120 nan 8.280 nan 0.000 0.503 32 L N 4.104 124.894 121.223 -0.721 0.000 2.343 32 L HA 0.619 4.959 4.340 0.000 0.000 0.275 32 L C -0.863 175.538 176.870 -0.783 0.000 1.056 32 L CA -0.619 53.769 54.840 -0.754 0.000 0.804 32 L CB 0.904 42.220 42.059 -1.239 0.000 1.203 32 L HN 0.381 nan 8.230 nan 0.000 0.440 33 F N -0.503 119.454 119.950 0.011 0.000 2.643 33 F HA 0.529 5.056 4.527 0.000 0.000 0.314 33 F C -1.016 174.903 175.800 0.199 0.000 1.096 33 F CA -1.009 57.099 58.000 0.181 0.000 0.953 33 F CB 1.468 40.521 39.000 0.089 0.000 1.345 33 F HN 0.270 nan 8.300 nan 0.000 0.468 34 W N 0.848 122.363 121.300 0.358 0.000 2.900 34 W HA 0.637 5.297 4.660 -0.000 0.000 0.336 34 W C -1.686 174.886 176.519 0.090 0.000 1.064 34 W CA -0.512 56.992 57.345 0.265 0.000 1.237 34 W CB 1.635 31.164 29.460 0.115 0.000 1.391 34 W HN 0.271 nan 8.180 nan 0.000 0.468 35 Y N 2.177 122.774 120.300 0.496 0.000 2.485 35 Y HA 0.662 5.211 4.550 -0.000 0.000 0.345 35 Y C -0.269 175.745 175.900 0.190 0.000 0.998 35 Y CA -1.216 57.078 58.100 0.325 0.000 1.059 35 Y CB 1.949 40.630 38.460 0.368 0.000 1.234 35 Y HN 0.097 nan 8.280 nan 0.000 0.461 36 V N 3.473 123.426 119.914 0.064 0.000 2.513 36 V HA 0.512 4.632 4.120 0.000 0.000 0.299 36 V C -1.206 174.650 176.094 -0.397 0.000 1.035 36 V CA -0.456 61.571 62.300 -0.455 0.000 0.889 36 V CB 1.760 33.120 31.823 -0.771 0.000 0.988 36 V HN 0.878 nan 8.190 nan 0.000 0.440 37 Q N 5.104 124.610 119.800 -0.490 0.000 2.394 37 Q HA 0.425 4.765 4.340 0.000 0.000 0.261 37 Q C -1.988 173.807 176.000 -0.342 0.000 1.023 37 Q CA -0.603 55.037 55.803 -0.271 0.000 0.720 37 Q CB 1.272 30.025 28.738 0.024 0.000 1.241 37 Q HN 0.793 nan 8.270 nan 0.000 0.483 38 Y N 3.454 123.729 120.300 -0.042 0.000 2.309 38 Y HA 0.307 4.857 4.550 0.000 0.000 0.327 38 Y C -1.856 174.041 175.900 -0.006 0.000 1.172 38 Y CA -2.186 55.898 58.100 -0.027 0.000 1.280 38 Y CB 0.220 38.675 38.460 -0.008 0.000 1.234 38 Y HN 0.590 nan 8.280 nan 0.000 0.512 39 P HA -0.138 nan 4.420 nan 0.000 0.262 39 P C -0.379 176.965 177.300 0.072 0.000 1.151 39 P CA 0.929 64.081 63.100 0.087 0.000 0.757 39 P CB 0.240 31.988 31.700 0.080 0.000 0.754 40 R N -0.256 120.271 120.500 0.045 0.000 3.516 40 R HA -0.238 4.102 4.340 0.000 0.000 0.271 40 R C 0.039 176.359 176.300 0.035 0.000 1.098 40 R CA 0.780 56.898 56.100 0.030 0.000 0.732 40 R CB -1.869 28.447 30.300 0.027 0.000 1.152 40 R HN 0.639 nan 8.270 nan 0.000 0.455 41 Q N -1.434 118.390 119.800 0.040 0.000 2.501 41 Q HA 0.534 4.874 4.340 0.000 0.000 0.288 41 Q C 0.208 176.216 176.000 0.012 0.000 1.051 41 Q CA -0.404 55.426 55.803 0.044 0.000 0.788 41 Q CB 2.312 31.110 28.738 0.100 0.000 1.469 41 Q HN 0.239 nan 8.270 nan 0.000 0.416 42 G N 0.987 109.790 108.800 0.006 0.000 2.599 42 G HA2 0.440 4.400 3.960 0.000 0.000 0.264 42 G HA3 0.440 4.400 3.960 0.000 0.000 0.264 42 G C -2.550 172.339 174.900 -0.019 0.000 1.200 42 G CA -0.838 44.242 45.100 -0.034 0.000 0.896 42 G HN 0.258 nan 8.290 nan 0.000 0.536 43 P HA 0.222 nan 4.420 nan 0.000 0.275 43 P C -0.650 176.766 177.300 0.193 0.000 1.227 43 P CA 0.063 63.172 63.100 0.016 0.000 0.781 43 P CB 0.881 32.462 31.700 -0.199 0.000 0.906 44 Q N 1.251 121.206 119.800 0.259 0.000 2.342 44 Q HA 0.482 4.823 4.340 0.000 0.000 0.267 44 Q C -0.845 175.297 176.000 0.237 0.000 1.038 44 Q CA -1.078 54.876 55.803 0.252 0.000 0.832 44 Q CB 1.697 30.526 28.738 0.152 0.000 1.323 44 Q HN 0.294 nan 8.270 nan 0.000 0.448 45 L N 2.650 123.918 121.223 0.075 0.000 2.410 45 L HA 0.029 4.369 4.340 0.000 0.000 0.273 45 L C -0.307 176.497 176.870 -0.110 0.000 1.152 45 L CA 0.507 55.164 54.840 -0.304 0.000 0.855 45 L CB 0.447 42.364 42.059 -0.237 0.000 1.129 45 L HN 0.763 nan 8.230 nan 0.000 0.463 46 L N 5.260 126.414 121.223 -0.116 0.000 2.265 46 L HA 0.412 4.752 4.340 0.000 0.000 0.195 46 L C -0.274 176.614 176.870 0.030 0.000 1.083 46 L CA 0.917 55.742 54.840 -0.025 0.000 0.798 46 L CB 0.007 42.023 42.059 -0.071 0.000 0.989 46 L HN 0.700 nan 8.230 nan 0.000 0.472 47 L N -3.332 117.933 121.223 0.070 0.000 2.838 47 L HA 0.548 4.888 4.340 0.000 0.000 0.266 47 L C -1.123 175.851 176.870 0.172 0.000 1.040 47 L CA -1.145 53.759 54.840 0.107 0.000 0.906 47 L CB 1.374 43.506 42.059 0.121 0.000 1.501 47 L HN 0.091 nan 8.230 nan 0.000 0.407 48 K N -0.271 120.180 120.400 0.085 0.000 2.533 48 K HA 0.724 5.044 4.320 0.000 0.000 0.272 48 K C -2.111 174.405 176.600 -0.141 0.000 0.985 48 K CA -0.825 55.395 56.287 -0.112 0.000 0.876 48 K CB 2.616 34.897 32.500 -0.364 0.000 1.452 48 K HN 0.764 nan 8.250 nan 0.000 0.439 49 Y N 1.777 121.786 120.300 -0.484 0.000 2.354 49 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 49 Y C -1.044 174.615 175.900 -0.402 0.000 1.011 49 Y CA -0.578 57.275 58.100 -0.411 0.000 1.099 49 Y CB 1.086 39.343 38.460 -0.338 0.000 1.179 49 Y HN 0.683 nan 8.280 nan 0.000 0.442 50 Y N 2.360 121.993 120.300 -1.111 0.000 2.439 50 Y HA 0.383 4.933 4.550 0.000 0.000 0.281 50 Y C 0.888 176.073 175.900 -1.192 0.000 1.145 50 Y CA 0.403 58.001 58.100 -0.837 0.000 1.252 50 Y CB -0.179 38.086 38.460 -0.326 0.000 1.271 50 Y HN 0.571 nan 8.280 nan 0.000 0.516 51 S N -2.059 113.228 115.700 -0.689 0.000 2.672 51 S HA 0.676 5.146 4.470 0.000 0.000 0.271 51 S C 0.172 174.776 174.600 0.006 0.000 1.171 51 S CA -0.417 57.594 58.200 -0.315 0.000 0.817 51 S CB 1.818 64.952 63.200 -0.111 0.000 1.150 51 S HN 1.016 nan 8.310 nan 0.000 0.478 52 G N 1.117 110.005 108.800 0.146 0.000 2.496 52 G HA2 -0.101 3.859 3.960 0.000 0.000 0.243 52 G HA3 -0.101 3.859 3.960 0.000 0.000 0.243 52 G C -0.651 174.391 174.900 0.236 0.000 1.176 52 G CA 0.238 45.434 45.100 0.159 0.000 0.940 52 G HN 1.170 nan 8.290 nan 0.000 0.573 53 D N 2.913 123.425 120.400 0.186 0.000 2.502 53 D HA 0.229 4.869 4.640 0.000 0.000 0.249 53 D C 0.003 176.443 176.300 0.233 0.000 1.188 53 D CA -0.563 53.538 54.000 0.169 0.000 0.890 53 D CB 1.147 42.020 40.800 0.122 0.000 1.140 53 D HN 0.179 nan 8.370 nan 0.000 0.505 54 P HA -0.071 nan 4.420 nan 0.000 0.230 54 P C 0.054 177.396 177.300 0.070 0.000 1.158 54 P CA 0.231 63.382 63.100 0.085 0.000 0.769 54 P CB 0.436 32.181 31.700 0.075 0.000 0.807 55 V N 2.406 122.378 119.914 0.095 0.000 2.334 55 V HA 0.215 4.335 4.120 0.000 0.000 0.281 55 V C 0.468 176.626 176.094 0.106 0.000 1.016 55 V CA -0.912 61.434 62.300 0.078 0.000 0.832 55 V CB 1.754 33.601 31.823 0.040 0.000 0.999 55 V HN -0.087 nan 8.190 nan 0.000 0.439 56 V N 2.768 122.759 119.914 0.128 0.000 2.630 56 V HA 0.705 4.825 4.120 0.000 0.000 0.305 56 V C -0.516 175.622 176.094 0.074 0.000 1.046 56 V CA -0.669 61.710 62.300 0.131 0.000 0.934 56 V CB 1.961 33.913 31.823 0.213 0.000 1.003 56 V HN 0.690 nan 8.190 nan 0.000 0.451 57 Q N 1.981 121.819 119.800 0.063 0.000 2.282 57 Q HA 0.734 5.074 4.340 0.000 0.000 0.260 57 Q C 0.122 176.162 176.000 0.067 0.000 0.964 57 Q CA 0.153 55.987 55.803 0.052 0.000 0.880 57 Q CB 1.988 30.750 28.738 0.040 0.000 1.286 57 Q HN 1.183 nan 8.270 nan 0.000 0.445 58 G N 0.217 109.072 108.800 0.091 0.000 3.013 58 G HA2 0.587 4.547 3.960 0.000 0.000 0.278 58 G HA3 0.587 4.547 3.960 0.000 0.000 0.278 58 G C -0.540 174.446 174.900 0.144 0.000 1.353 58 G CA -0.540 44.629 45.100 0.114 0.000 1.043 58 G HN 0.360 nan 8.290 nan 0.000 0.523 59 V N 0.214 120.222 119.914 0.156 0.000 3.237 59 V HA 0.134 4.254 4.120 0.000 0.000 0.305 59 V C 0.867 177.133 176.094 0.287 0.000 1.096 59 V CA 0.174 62.578 62.300 0.174 0.000 1.130 59 V CB 0.696 32.611 31.823 0.154 0.000 1.048 59 V HN 0.908 nan 8.190 nan 0.000 0.484 60 N N 1.352 120.189 118.700 0.229 0.000 2.725 60 N HA -0.155 4.585 4.740 0.000 0.000 0.251 60 N C 0.768 176.320 175.510 0.069 0.000 1.031 60 N CA 1.004 54.196 53.050 0.238 0.000 0.720 60 N CB -1.173 37.588 38.487 0.455 0.000 0.930 60 N HN 1.542 nan 8.380 nan 0.000 0.543 61 G N -1.120 107.683 108.800 0.006 0.000 2.390 61 G HA2 -0.319 3.641 3.960 0.000 0.000 0.299 61 G HA3 -0.319 3.641 3.960 0.000 0.000 0.299 61 G C -0.137 174.581 174.900 -0.304 0.000 1.002 61 G CA 0.430 45.452 45.100 -0.130 0.000 0.979 61 G HN 0.448 nan 8.290 nan 0.000 0.513 62 F N 0.055 119.983 119.950 -0.037 0.000 2.492 62 F HA 0.650 5.177 4.527 -0.000 0.000 0.327 62 F C 0.547 176.286 175.800 -0.101 0.000 1.079 62 F CA -0.539 57.406 58.000 -0.091 0.000 0.967 62 F CB 1.790 40.746 39.000 -0.072 0.000 1.169 62 F HN 0.462 nan 8.300 nan 0.000 0.472 63 E N 1.535 121.760 120.200 0.043 0.000 2.412 63 E HA 0.885 5.235 4.350 0.000 0.000 0.279 63 E C -1.959 174.558 176.600 -0.139 0.000 0.984 63 E CA -1.382 54.999 56.400 -0.031 0.000 0.788 63 E CB 2.188 31.863 29.700 -0.041 0.000 1.277 63 E HN 0.651 nan 8.360 nan 0.000 0.455 64 A N 1.108 123.830 122.820 -0.164 0.000 2.556 64 A HA 0.661 4.981 4.320 0.000 0.000 0.294 64 A C -1.489 175.998 177.584 -0.161 0.000 1.091 64 A CA -0.709 51.136 52.037 -0.319 0.000 0.704 64 A CB 2.087 20.644 19.000 -0.739 0.000 1.300 64 A HN 0.701 nan 8.150 nan 0.000 0.406 65 E N 0.831 120.957 120.200 -0.123 0.000 2.218 65 E HA 0.498 4.848 4.350 0.000 0.000 0.263 65 E C -1.790 174.917 176.600 0.178 0.000 0.879 65 E CA -0.518 55.898 56.400 0.027 0.000 0.762 65 E CB 1.071 30.762 29.700 -0.016 0.000 1.166 65 E HN 0.557 nan 8.360 nan 0.000 0.415 66 F N 4.038 124.028 119.950 0.067 0.000 2.438 66 F HA 0.369 4.896 4.527 0.000 0.000 0.356 66 F C -0.509 175.240 175.800 -0.085 0.000 1.099 66 F CA -0.287 57.701 58.000 -0.019 0.000 1.185 66 F CB 1.515 40.059 39.000 -0.761 0.000 1.115 66 F HN 0.273 nan 8.300 nan 0.000 0.526 67 S N 6.495 121.729 115.700 -0.775 0.000 2.653 67 S HA 0.208 4.678 4.470 0.000 0.000 0.272 67 S C 0.868 175.011 174.600 -0.760 0.000 1.221 67 S CA -0.743 57.044 58.200 -0.688 0.000 1.149 67 S CB 0.573 63.574 63.200 -0.331 0.000 1.029 67 S HN 0.943 nan 8.310 nan 0.000 0.481 68 K N 3.332 123.158 120.400 -0.958 0.000 2.044 68 K HA -0.143 4.177 4.320 0.000 0.000 0.210 68 K C 2.033 178.522 176.600 -0.186 0.000 1.049 68 K CA 2.624 58.685 56.287 -0.377 0.000 0.927 68 K CB -0.383 32.064 32.500 -0.089 0.000 0.713 68 K HN 0.673 nan 8.250 nan 0.000 0.443 69 S N 0.445 116.033 115.700 -0.187 0.000 2.351 69 S HA -0.210 4.260 4.470 0.000 0.000 0.220 69 S C 1.937 176.454 174.600 -0.138 0.000 1.035 69 S CA 1.576 59.701 58.200 -0.125 0.000 1.031 69 S CB -0.946 62.193 63.200 -0.102 0.000 0.928 69 S HN 0.490 nan 8.310 nan 0.000 0.433 70 N N 1.120 119.723 118.700 -0.161 0.000 2.512 70 N HA 0.013 4.753 4.740 0.000 0.000 0.183 70 N C -0.135 175.266 175.510 -0.182 0.000 1.073 70 N CA 0.786 53.750 53.050 -0.144 0.000 0.911 70 N CB -0.454 37.950 38.487 -0.139 0.000 0.964 70 N HN 0.381 nan 8.380 nan 0.000 0.447 71 S N -1.049 114.500 115.700 -0.252 0.000 3.682 71 S HA -0.161 4.309 4.470 0.000 0.000 0.354 71 S C -0.388 174.046 174.600 -0.276 0.000 1.034 71 S CA 0.679 58.579 58.200 -0.499 0.000 1.084 71 S CB -2.101 60.748 63.200 -0.585 0.000 0.903 71 S HN 0.719 nan 8.310 nan 0.000 0.470 72 S N -0.140 115.554 115.700 -0.010 0.000 2.667 72 S HA 0.892 5.362 4.470 0.000 0.000 0.292 72 S C -0.917 173.858 174.600 0.292 0.000 1.126 72 S CA -0.859 57.389 58.200 0.081 0.000 0.881 72 S CB 2.070 65.029 63.200 -0.402 0.000 1.132 72 S HN 0.565 nan 8.310 nan 0.000 0.492 73 F N 1.395 121.450 119.950 0.175 0.000 2.599 73 F HA 0.365 4.892 4.527 -0.000 0.000 0.367 73 F C -0.496 175.640 175.800 0.560 0.000 1.517 73 F CA -0.543 57.639 58.000 0.304 0.000 1.090 73 F CB 0.002 39.200 39.000 0.331 0.000 1.758 73 F HN 0.847 nan 8.300 nan 0.000 0.550 74 H N 1.740 120.961 119.070 0.251 0.000 2.848 74 H HA 0.294 4.850 4.556 0.000 0.000 0.341 74 H C -0.334 174.905 175.328 -0.149 0.000 1.060 74 H CA -0.485 55.646 56.048 0.140 0.000 1.444 74 H CB 1.452 31.250 29.762 0.060 0.000 1.446 74 H HN 0.338 nan 8.280 nan 0.000 0.583 75 L N 2.781 123.840 121.223 -0.275 0.000 2.360 75 L HA 0.440 4.780 4.340 0.000 0.000 0.271 75 L C -0.250 176.395 176.870 -0.374 0.000 1.057 75 L CA -0.279 54.139 54.840 -0.703 0.000 0.803 75 L CB 1.140 42.192 42.059 -1.679 0.000 1.207 75 L HN 0.669 nan 8.230 nan 0.000 0.445 76 R N 2.779 123.118 120.500 -0.268 0.000 2.643 76 R HA 0.503 4.843 4.340 0.000 0.000 0.269 76 R C -1.808 174.361 176.300 -0.219 0.000 1.037 76 R CA -0.874 55.106 56.100 -0.200 0.000 0.894 76 R CB 1.561 31.769 30.300 -0.153 0.000 1.238 76 R HN 0.703 nan 8.270 nan 0.000 0.459 77 K N 1.854 122.070 120.400 -0.307 0.000 2.535 77 K HA 0.467 4.787 4.320 0.000 0.000 0.250 77 K C -0.164 176.243 176.600 -0.322 0.000 0.948 77 K CA -0.187 55.814 56.287 -0.477 0.000 0.796 77 K CB 1.898 33.900 32.500 -0.830 0.000 1.216 77 K HN 0.650 nan 8.250 nan 0.000 0.432 78 A N 2.270 124.928 122.820 -0.270 0.000 1.969 78 A HA 0.013 4.333 4.320 0.000 0.000 0.218 78 A C 0.639 178.101 177.584 -0.204 0.000 1.169 78 A CA 1.324 53.244 52.037 -0.195 0.000 0.635 78 A CB -0.015 18.897 19.000 -0.147 0.000 0.810 78 A HN 0.453 nan 8.150 nan 0.000 0.445 79 S N -0.309 115.228 115.700 -0.272 0.000 2.737 79 S HA 0.463 4.933 4.470 0.000 0.000 0.269 79 S C -0.594 173.690 174.600 -0.526 0.000 1.150 79 S CA -0.255 57.755 58.200 -0.317 0.000 1.077 79 S CB 0.659 63.714 63.200 -0.241 0.000 1.075 79 S HN 0.941 nan 8.310 nan 0.000 0.476 80 V N 3.520 123.174 119.914 -0.432 0.000 2.834 80 V HA 0.713 4.833 4.120 0.000 0.000 0.301 80 V C -0.192 175.612 176.094 -0.483 0.000 1.066 80 V CA -0.160 61.896 62.300 -0.407 0.000 1.052 80 V CB 0.838 32.546 31.823 -0.192 0.000 1.021 80 V HN 0.865 nan 8.190 nan 0.000 0.480 81 H N 2.286 121.354 119.070 -0.003 0.000 2.824 81 H HA 0.559 5.115 4.556 0.000 0.000 0.345 81 H C 0.864 176.217 175.328 0.041 0.000 1.252 81 H CA -0.744 55.310 56.048 0.011 0.000 1.246 81 H CB 1.677 31.442 29.762 0.006 0.000 1.908 81 H HN 0.557 nan 8.280 nan 0.000 0.601 82 R N 0.147 120.756 120.500 0.180 0.000 2.105 82 R HA -0.104 4.236 4.340 0.000 0.000 0.239 82 R C 1.899 178.278 176.300 0.132 0.000 1.135 82 R CA 1.705 57.876 56.100 0.118 0.000 0.967 82 R CB -0.076 30.271 30.300 0.077 0.000 0.861 82 R HN 0.423 nan 8.270 nan 0.000 0.442 83 S N 1.039 116.820 115.700 0.134 0.000 2.440 83 S HA -0.130 4.340 4.470 0.000 0.000 0.240 83 S C 0.902 175.639 174.600 0.229 0.000 1.014 83 S CA 1.288 59.553 58.200 0.107 0.000 0.980 83 S CB -0.164 63.077 63.200 0.069 0.000 0.775 83 S HN 0.340 nan 8.310 nan 0.000 0.499 84 D N 1.454 122.030 120.400 0.294 0.000 2.363 84 D HA 0.091 4.731 4.640 0.000 0.000 0.226 84 D C 0.067 176.638 176.300 0.452 0.000 1.020 84 D CA 0.251 54.521 54.000 0.449 0.000 0.892 84 D CB -0.101 40.913 40.800 0.356 0.000 0.900 84 D HN 0.185 nan 8.370 nan 0.000 0.531 85 S N 0.562 116.448 115.700 0.311 0.000 2.481 85 S HA 0.473 4.943 4.470 0.000 0.000 0.282 85 S C 0.344 175.104 174.600 0.266 0.000 1.243 85 S CA -0.244 58.108 58.200 0.252 0.000 1.078 85 S CB 0.892 64.189 63.200 0.162 0.000 0.916 85 S HN 0.375 nan 8.310 nan 0.000 0.495 86 A N 3.424 126.364 122.820 0.200 0.000 2.526 86 A HA 0.617 4.937 4.320 0.000 0.000 0.306 86 A C -1.604 175.917 177.584 -0.105 0.000 1.088 86 A CA -0.697 51.329 52.037 -0.017 0.000 0.600 86 A CB 0.531 19.344 19.000 -0.312 0.000 1.423 86 A HN 0.512 nan 8.150 nan 0.000 0.582 87 V N 0.737 120.475 119.914 -0.294 0.000 2.398 87 V HA 0.539 4.659 4.120 0.000 0.000 0.286 87 V C -1.375 174.391 176.094 -0.546 0.000 1.026 87 V CA -0.209 61.906 62.300 -0.308 0.000 0.868 87 V CB 0.841 32.496 31.823 -0.279 0.000 0.982 87 V HN 0.634 nan 8.190 nan 0.000 0.443 88 Y N 4.261 124.381 120.300 -0.300 0.000 2.331 88 Y HA 0.642 5.192 4.550 0.000 0.000 0.338 88 Y C -0.329 175.513 175.900 -0.097 0.000 0.992 88 Y CA -0.680 57.368 58.100 -0.088 0.000 1.121 88 Y CB 1.434 39.919 38.460 0.043 0.000 1.184 88 Y HN 0.497 nan 8.280 nan 0.000 0.469 89 F N 2.028 122.248 119.950 0.450 0.000 2.458 89 F HA 0.471 4.998 4.527 -0.000 0.000 0.336 89 F C -0.032 175.838 175.800 0.117 0.000 1.114 89 F CA -0.998 57.199 58.000 0.327 0.000 0.987 89 F CB 1.167 40.384 39.000 0.362 0.000 1.130 89 F HN 0.412 nan 8.300 nan 0.000 0.458 90 c N 3.592 122.106 118.600 -0.144 0.000 2.341 90 c HA 0.933 5.503 4.570 0.000 0.000 0.338 90 c C -0.263 173.724 174.090 -0.172 0.000 1.257 90 c CA -0.186 55.695 56.329 -0.747 0.000 1.883 90 c CB -0.777 41.173 42.510 -0.933 0.000 2.334 90 c HN 0.922 nan 8.230 nan 0.000 0.524 91 A N 4.621 127.365 122.820 -0.126 0.000 2.486 91 A HA 0.744 5.064 4.320 0.000 0.000 0.300 91 A C -1.313 176.267 177.584 -0.006 0.000 1.048 91 A CA -0.424 51.529 52.037 -0.140 0.000 0.696 91 A CB 1.564 20.291 19.000 -0.454 0.000 1.278 91 A HN 1.277 nan 8.150 nan 0.000 0.405 92 V N 1.640 121.489 119.914 -0.108 0.000 2.604 92 V HA 0.652 4.772 4.120 0.000 0.000 0.305 92 V C 0.662 176.661 176.094 -0.159 0.000 1.043 92 V CA -0.129 62.091 62.300 -0.134 0.000 0.888 92 V CB 1.869 33.509 31.823 -0.304 0.000 0.995 92 V HN 1.193 nan 8.190 nan 0.000 0.429 100 P HA 0.218 nan 4.420 nan 0.000 0.262 100 P C -2.623 174.721 177.300 0.072 0.000 1.199 100 P CA -0.442 62.748 63.100 0.151 0.000 0.763 100 P CB -0.115 31.646 31.700 0.101 0.000 0.790 101 P HA 0.081 nan 4.420 nan 0.000 0.269 101 P C -1.462 175.828 177.300 -0.016 0.000 1.215 101 P CA -0.900 62.201 63.100 0.000 0.000 0.780 101 P CB -0.569 31.110 31.700 -0.034 0.000 0.898 102 P HA 0.145 nan 4.420 nan 0.000 0.249 102 P C -0.619 176.639 177.300 -0.070 0.000 1.544 102 P CA 0.351 63.410 63.100 -0.067 0.000 0.932 102 P CB 0.217 31.877 31.700 -0.067 0.000 1.524 103 L N 0.274 121.465 121.223 -0.054 0.000 2.334 103 L HA 0.407 4.747 4.340 0.000 0.000 0.277 103 L C 0.532 177.336 176.870 -0.111 0.000 1.075 103 L CA -0.894 53.906 54.840 -0.066 0.000 0.804 103 L CB 1.346 43.385 42.059 -0.034 0.000 1.174 103 L HN -0.048 nan 8.230 nan 0.000 0.438 104 L N 1.736 122.860 121.223 -0.165 0.000 2.329 104 L HA 0.459 4.799 4.340 0.000 0.000 0.279 104 L C -0.457 176.242 176.870 -0.285 0.000 1.014 104 L CA -0.212 54.449 54.840 -0.299 0.000 0.814 104 L CB 2.137 43.908 42.059 -0.481 0.000 1.257 104 L HN 0.579 nan 8.230 nan 0.000 0.424 105 T N 3.866 118.236 114.554 -0.308 0.000 2.772 105 T HA 0.447 4.797 4.350 0.000 0.000 0.288 105 T C -0.405 174.127 174.700 -0.279 0.000 0.994 105 T CA -0.222 61.763 62.100 -0.191 0.000 0.951 105 T CB 0.303 69.120 68.868 -0.084 0.000 0.933 105 T HN 0.113 nan 8.240 nan 0.000 0.447 106 F N 1.504 121.386 119.950 -0.113 0.000 2.380 106 F HA 0.588 5.115 4.527 0.000 0.000 0.325 106 F C 1.423 177.224 175.800 0.003 0.000 1.136 106 F CA -0.164 57.773 58.000 -0.105 0.000 1.171 106 F CB 0.702 39.528 39.000 -0.289 0.000 1.230 106 F HN 0.602 nan 8.300 nan 0.000 0.554 107 G N -0.303 108.694 108.800 0.327 0.000 2.543 107 G HA2 0.336 4.296 3.960 0.000 0.000 0.290 107 G HA3 0.336 4.296 3.960 0.000 0.000 0.290 107 G C 0.454 175.580 174.900 0.377 0.000 1.310 107 G CA -0.172 45.094 45.100 0.276 0.000 1.025 107 G HN 0.672 nan 8.290 nan 0.000 0.502 108 S N -1.302 114.560 115.700 0.270 0.000 2.515 108 S HA 0.362 4.832 4.470 0.000 0.000 0.231 108 S C 1.321 176.105 174.600 0.307 0.000 0.987 108 S CA 0.603 58.957 58.200 0.256 0.000 0.936 108 S CB -0.614 62.675 63.200 0.148 0.000 0.766 108 S HN 2.319 nan 8.310 nan 0.000 0.528 109 G N -0.269 108.659 108.800 0.213 0.000 2.712 109 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 109 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 109 G C -0.667 174.136 174.900 -0.162 0.000 1.321 109 G CA -0.520 44.375 45.100 -0.342 0.000 0.813 109 G HN 0.498 nan 8.290 nan 0.000 0.599 110 T N 1.242 115.682 114.554 -0.191 0.000 2.921 110 T HA 0.551 4.901 4.350 0.000 0.000 0.297 110 T C -0.043 174.650 174.700 -0.013 0.000 1.013 110 T CA -0.648 61.439 62.100 -0.022 0.000 0.990 110 T CB 1.851 70.768 68.868 0.081 0.000 1.023 110 T HN 0.711 nan 8.240 nan 0.000 0.447 111 K N 2.909 123.313 120.400 0.007 0.000 2.234 111 K HA 0.585 4.905 4.320 0.000 0.000 0.277 111 K C -0.958 175.686 176.600 0.073 0.000 1.038 111 K CA -0.518 55.789 56.287 0.032 0.000 0.888 111 K CB 0.630 33.140 32.500 0.017 0.000 1.091 111 K HN 0.333 nan 8.250 nan 0.000 0.467 112 V N 6.785 126.782 119.914 0.138 0.000 2.370 112 V HA 0.385 4.505 4.120 0.000 0.000 0.283 112 V C -0.135 176.027 176.094 0.114 0.000 1.023 112 V CA -0.710 61.665 62.300 0.125 0.000 0.857 112 V CB 1.147 33.077 31.823 0.177 0.000 0.985 112 V HN 0.667 nan 8.190 nan 0.000 0.443 113 I N 5.351 125.961 120.570 0.068 0.000 2.389 113 I HA 0.496 4.666 4.170 0.000 0.000 0.288 113 I C -0.498 175.646 176.117 0.046 0.000 0.999 113 I CA -0.766 60.570 61.300 0.061 0.000 1.129 113 I CB 1.980 40.005 38.000 0.043 0.000 1.288 113 I HN 0.369 nan 8.210 nan 0.000 0.444 114 V N 7.594 127.541 119.914 0.056 0.000 2.459 114 V HA 0.530 4.650 4.120 0.000 0.000 0.295 114 V C -0.011 176.105 176.094 0.036 0.000 1.029 114 V CA -0.441 61.883 62.300 0.039 0.000 0.874 114 V CB 1.696 33.550 31.823 0.051 0.000 0.985 114 V HN 0.563 nan 8.190 nan 0.000 0.438 115 L N 0.000 121.237 121.223 0.023 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.853 54.840 0.021 0.000 0.813 115 L CB 0.000 42.066 42.059 0.012 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502