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 1qmo_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQSLSFSFTK FDPNQEDLIF QGHATSTNNV LQVTKLDSAG NPVSSSAGRV DATA SEQUENCE LYSAPLRLWE DSAVLTSFDT IINFEISTPY TSRIADGLAF FIAPPDSVIS DATA SEQUENCE YHGGFLGLFP NAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 Q N -0.125 119.668 119.800 -0.011 0.000 2.391 2 Q HA 0.627 4.967 4.340 -0.000 0.000 0.279 2 Q C -1.370 174.636 176.000 0.010 0.000 1.028 2 Q CA 0.173 55.979 55.803 0.004 0.000 0.836 2 Q CB 2.103 30.848 28.738 0.012 0.000 1.414 2 Q HN 0.765 nan 8.270 nan 0.000 0.397 3 S N 2.796 118.505 115.700 0.016 0.000 2.546 3 S HA 0.764 5.234 4.470 -0.000 0.000 0.272 3 S C -2.276 172.336 174.600 0.019 0.000 1.140 3 S CA -0.616 57.592 58.200 0.014 0.000 0.920 3 S CB 1.425 64.627 63.200 0.004 0.000 1.083 3 S HN 0.578 nan 8.310 nan 0.000 0.476 4 L N 3.549 124.780 121.223 0.014 0.000 2.436 4 L HA 0.894 5.234 4.340 -0.000 0.000 0.268 4 L C -1.003 175.839 176.870 -0.046 0.000 0.974 4 L CA 0.150 55.001 54.840 0.017 0.000 0.826 4 L CB 1.868 43.962 42.059 0.058 0.000 1.291 4 L HN 0.741 nan 8.230 nan 0.000 0.406 5 S N 4.952 120.618 115.700 -0.056 0.000 2.614 5 S HA 0.864 5.334 4.470 -0.000 0.000 0.275 5 S C -1.347 173.180 174.600 -0.122 0.000 1.161 5 S CA -0.459 57.644 58.200 -0.162 0.000 0.969 5 S CB 0.666 63.795 63.200 -0.120 0.000 1.059 5 S HN 0.723 nan 8.310 nan 0.000 0.482 6 F N 1.471 121.254 119.950 -0.279 0.000 2.601 6 F HA 0.881 5.408 4.527 -0.000 0.000 0.309 6 F C -0.618 174.980 175.800 -0.337 0.000 1.089 6 F CA -0.864 56.915 58.000 -0.367 0.000 0.940 6 F CB 1.472 40.099 39.000 -0.621 0.000 1.273 6 F HN 0.480 nan 8.300 nan 0.000 0.450 7 S N 2.187 117.820 115.700 -0.112 0.000 2.547 7 S HA 0.820 5.290 4.470 -0.000 0.000 0.281 7 S C -1.940 172.505 174.600 -0.259 0.000 1.118 7 S CA -0.392 57.732 58.200 -0.127 0.000 0.947 7 S CB 0.769 63.907 63.200 -0.104 0.000 1.053 7 S HN 0.529 nan 8.310 nan 0.000 0.482 8 F N 1.869 121.838 119.950 0.031 0.000 2.520 8 F HA 0.499 5.026 4.527 -0.000 0.000 0.322 8 F C 1.348 177.021 175.800 -0.211 0.000 1.103 8 F CA -0.540 57.358 58.000 -0.170 0.000 0.926 8 F CB 2.585 41.381 39.000 -0.340 0.000 1.154 8 F HN 0.721 nan 8.300 nan 0.000 0.453 9 T N -2.118 112.406 114.554 -0.050 0.000 3.041 9 T HA 0.564 4.914 4.350 -0.000 0.000 0.276 9 T C -0.026 174.629 174.700 -0.076 0.000 0.948 9 T CA 0.318 62.392 62.100 -0.042 0.000 0.885 9 T CB -0.043 68.817 68.868 -0.014 0.000 1.175 9 T HN 0.688 nan 8.240 nan 0.000 0.529 10 K N 0.540 120.830 120.400 -0.183 0.000 2.556 10 K HA 0.720 5.039 4.320 -0.000 0.000 0.274 10 K C -2.084 174.332 176.600 -0.307 0.000 0.966 10 K CA -0.892 55.327 56.287 -0.112 0.000 0.865 10 K CB 0.975 33.466 32.500 -0.015 0.000 1.444 10 K HN 0.122 nan 8.250 nan 0.000 0.433 11 F N 2.731 122.727 119.950 0.078 0.000 2.434 11 F HA 0.296 4.822 4.527 -0.000 0.000 0.355 11 F C -0.090 175.748 175.800 0.063 0.000 1.115 11 F CA -0.965 57.065 58.000 0.050 0.000 1.010 11 F CB 1.658 40.658 39.000 -0.001 0.000 1.234 11 F HN 0.580 nan 8.300 nan 0.000 0.439 12 D N 5.069 125.588 120.400 0.199 0.000 2.399 12 D HA 0.051 4.691 4.640 -0.000 0.000 0.241 12 D C -1.546 174.835 176.300 0.136 0.000 1.133 12 D CA -1.052 53.031 54.000 0.138 0.000 0.890 12 D CB 0.982 41.847 40.800 0.107 0.000 1.201 12 D HN 0.226 nan 8.370 nan 0.000 0.432 13 P HA -0.115 nan 4.420 nan 0.000 0.215 13 P C 0.497 177.779 177.300 -0.031 0.000 1.153 13 P CA 1.011 64.129 63.100 0.031 0.000 0.853 13 P CB 0.297 32.006 31.700 0.014 0.000 0.788 14 N N 0.311 118.999 118.700 -0.020 0.000 2.955 14 N HA 0.059 4.798 4.740 -0.000 0.000 0.242 14 N C -0.520 174.983 175.510 -0.012 0.000 1.123 14 N CA -0.059 52.954 53.050 -0.061 0.000 0.949 14 N CB -0.041 38.420 38.487 -0.044 0.000 1.214 14 N HN -0.116 nan 8.380 nan 0.000 0.504 15 Q N 2.069 121.866 119.800 -0.004 0.000 2.835 15 Q HA 0.134 4.474 4.340 -0.000 0.000 0.235 15 Q C 0.811 176.858 176.000 0.079 0.000 1.313 15 Q CA -0.191 55.682 55.803 0.117 0.000 1.053 15 Q CB 0.140 29.044 28.738 0.276 0.000 1.443 15 Q HN 0.329 nan 8.270 nan 0.000 0.576 16 E N 0.878 121.097 120.200 0.032 0.000 2.284 16 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 16 E C 0.101 176.701 176.600 -0.001 0.000 1.008 16 E CA 1.212 57.612 56.400 0.001 0.000 0.829 16 E CB 0.231 29.927 29.700 -0.006 0.000 0.744 16 E HN 0.702 nan 8.360 nan 0.000 0.491 17 D N -0.484 119.937 120.400 0.034 0.000 2.491 17 D HA 0.109 4.749 4.640 -0.000 0.000 0.228 17 D C 0.355 176.589 176.300 -0.111 0.000 1.183 17 D CA -0.075 53.882 54.000 -0.072 0.000 0.827 17 D CB -0.256 40.518 40.800 -0.044 0.000 0.989 17 D HN 0.025 nan 8.370 nan 0.000 0.494 18 L N -0.191 121.051 121.223 0.031 0.000 2.393 18 L HA 0.522 4.862 4.340 -0.000 0.000 0.260 18 L C -0.647 176.323 176.870 0.165 0.000 1.002 18 L CA -1.139 53.743 54.840 0.069 0.000 0.818 18 L CB 2.790 44.954 42.059 0.175 0.000 1.369 18 L HN -0.149 nan 8.230 nan 0.000 0.412 19 I N 0.976 121.603 120.570 0.095 0.000 2.441 19 I HA 0.395 4.565 4.170 -0.000 0.000 0.295 19 I C -1.234 174.989 176.117 0.176 0.000 0.994 19 I CA -0.452 60.942 61.300 0.157 0.000 1.144 19 I CB 1.918 39.949 38.000 0.051 0.000 1.314 19 I HN 0.251 nan 8.210 nan 0.000 0.445 20 F N 3.677 123.602 119.950 -0.041 0.000 2.482 20 F HA 0.503 5.030 4.527 -0.000 0.000 0.331 20 F C -0.113 175.666 175.800 -0.036 0.000 1.115 20 F CA -0.575 57.401 58.000 -0.041 0.000 0.955 20 F CB 1.718 40.687 39.000 -0.053 0.000 1.136 20 F HN 0.313 nan 8.300 nan 0.000 0.452 21 Q N 1.697 121.539 119.800 0.069 0.000 2.305 21 Q HA 0.627 4.967 4.340 -0.000 0.000 0.271 21 Q C 0.147 176.147 176.000 0.000 0.000 1.046 21 Q CA -0.694 55.125 55.803 0.027 0.000 0.798 21 Q CB 2.713 31.458 28.738 0.012 0.000 1.286 21 Q HN 0.943 nan 8.270 nan 0.000 0.435 22 G N 0.954 109.730 108.800 -0.041 0.000 2.542 22 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 22 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 22 G C -0.196 174.612 174.900 -0.153 0.000 1.286 22 G CA 0.034 45.079 45.100 -0.092 0.000 0.904 22 G HN 0.826 nan 8.290 nan 0.000 0.577 23 H N 1.060 120.122 119.070 -0.014 0.000 2.543 23 H HA 0.552 5.107 4.556 -0.000 0.000 0.269 23 H C 1.653 176.991 175.328 0.016 0.000 1.005 23 H CA 0.866 56.912 56.048 -0.004 0.000 1.146 23 H CB -0.423 29.323 29.762 -0.027 0.000 1.353 23 H HN 0.860 nan 8.280 nan 0.000 0.595 24 A N 1.272 124.150 122.820 0.096 0.000 2.511 24 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 24 A C 0.855 178.556 177.584 0.195 0.000 1.069 24 A CA 0.622 52.683 52.037 0.040 0.000 0.763 24 A CB -0.029 18.898 19.000 -0.122 0.000 1.001 24 A HN 0.509 nan 8.150 nan 0.000 0.498 25 T N -1.347 113.315 114.554 0.179 0.000 2.637 25 T HA 0.787 5.137 4.350 -0.000 0.000 0.303 25 T C -0.518 174.324 174.700 0.236 0.000 1.288 25 T CA -0.053 62.242 62.100 0.324 0.000 1.040 25 T CB 1.022 69.978 68.868 0.147 0.000 1.644 25 T HN 1.914 nan 8.240 nan 0.000 0.480 26 S N -0.071 115.738 115.700 0.182 0.000 2.543 26 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 26 S C -0.771 173.883 174.600 0.090 0.000 1.148 26 S CA -0.230 58.044 58.200 0.123 0.000 0.914 26 S CB 1.400 64.713 63.200 0.189 0.000 1.096 26 S HN 1.822 nan 8.310 nan 0.000 0.471 27 T N -1.214 113.388 114.554 0.080 0.000 2.840 27 T HA 0.595 4.945 4.350 -0.000 0.000 0.317 27 T C -0.250 174.492 174.700 0.071 0.000 1.401 27 T CA -0.731 61.407 62.100 0.064 0.000 1.028 27 T CB 0.680 69.575 68.868 0.044 0.000 1.317 27 T HN 0.901 nan 8.240 nan 0.000 0.495 28 N N 2.129 120.865 118.700 0.061 0.000 2.708 28 N HA -0.247 4.492 4.740 -0.000 0.000 0.249 28 N C -0.216 175.343 175.510 0.081 0.000 1.097 28 N CA 0.460 53.546 53.050 0.060 0.000 0.710 28 N CB -0.955 37.560 38.487 0.048 0.000 1.032 28 N HN 0.841 nan 8.380 nan 0.000 0.551 29 N N -2.996 115.769 118.700 0.107 0.000 2.878 29 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 29 N C -0.191 175.455 175.510 0.226 0.000 1.021 29 N CA 1.456 54.594 53.050 0.147 0.000 0.873 29 N CB -1.583 36.964 38.487 0.100 0.000 1.128 29 N HN 0.488 nan 8.380 nan 0.000 0.571 30 V N -3.281 116.751 119.914 0.196 0.000 3.113 30 V HA 0.792 4.912 4.120 -0.000 0.000 0.316 30 V C 0.235 176.372 176.094 0.070 0.000 1.125 30 V CA -1.209 61.214 62.300 0.204 0.000 1.026 30 V CB 2.384 34.279 31.823 0.120 0.000 1.080 30 V HN -0.039 nan 8.190 nan 0.000 0.444 31 L N 2.449 123.603 121.223 -0.115 0.000 2.257 31 L HA 0.532 4.871 4.340 -0.000 0.000 0.290 31 L C 0.023 176.801 176.870 -0.153 0.000 1.044 31 L CA 0.220 54.858 54.840 -0.337 0.000 0.810 31 L CB 1.047 42.625 42.059 -0.801 0.000 1.193 31 L HN 0.742 nan 8.230 nan 0.000 0.425 32 Q N 4.503 124.251 119.800 -0.086 0.000 2.569 32 Q HA 0.176 4.516 4.340 -0.000 0.000 0.226 32 Q C 1.008 176.981 176.000 -0.045 0.000 1.136 32 Q CA -0.157 55.624 55.803 -0.038 0.000 0.947 32 Q CB 1.221 29.961 28.738 0.004 0.000 1.218 32 Q HN 0.675 nan 8.270 nan 0.000 0.547 33 V N -0.999 118.869 119.914 -0.076 0.000 3.241 33 V HA 0.020 4.140 4.120 -0.000 0.000 0.269 33 V C 0.760 176.845 176.094 -0.015 0.000 1.151 33 V CA 0.716 62.973 62.300 -0.072 0.000 1.158 33 V CB -0.341 31.431 31.823 -0.085 0.000 0.764 33 V HN 0.310 nan 8.190 nan 0.000 0.508 34 T N 0.886 115.436 114.554 -0.007 0.000 2.861 34 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 34 T C 0.146 174.845 174.700 -0.002 0.000 1.003 34 T CA 0.015 62.109 62.100 -0.010 0.000 0.977 34 T CB 1.593 70.443 68.868 -0.030 0.000 0.996 34 T HN 0.690 nan 8.240 nan 0.000 0.448 35 K N 2.527 122.917 120.400 -0.017 0.000 2.508 35 K HA 0.415 4.735 4.320 -0.000 0.000 0.273 35 K C -0.361 176.230 176.600 -0.013 0.000 0.964 35 K CA 0.530 56.821 56.287 0.006 0.000 0.948 35 K CB -0.210 32.240 32.500 -0.083 0.000 0.917 35 K HN 0.628 nan 8.250 nan 0.000 0.512 36 L N 0.835 122.064 121.223 0.009 0.000 2.422 36 L HA 0.297 4.637 4.340 -0.000 0.000 0.264 36 L C -0.588 176.288 176.870 0.010 0.000 0.984 36 L CA -1.234 53.607 54.840 0.001 0.000 0.819 36 L CB 2.516 44.576 42.059 0.002 0.000 1.330 36 L HN 0.970 nan 8.230 nan 0.000 0.410 37 D N 0.339 120.744 120.400 0.009 0.000 2.424 37 D HA -0.001 4.639 4.640 -0.000 0.000 0.244 37 D C 1.199 177.511 176.300 0.019 0.000 1.134 37 D CA 0.219 54.233 54.000 0.022 0.000 0.881 37 D CB 1.256 42.079 40.800 0.039 0.000 1.191 37 D HN 0.530 nan 8.370 nan 0.000 0.445 38 S N 2.279 117.992 115.700 0.021 0.000 2.559 38 S HA -0.160 4.309 4.470 -0.000 0.000 0.250 38 S C 1.381 175.991 174.600 0.018 0.000 0.977 38 S CA 0.645 58.856 58.200 0.018 0.000 0.958 38 S CB -0.205 63.006 63.200 0.017 0.000 0.751 38 S HN 0.493 nan 8.310 nan 0.000 0.534 39 A N 0.173 123.005 122.820 0.020 0.000 2.382 39 A HA 0.668 4.988 4.320 -0.000 0.000 0.228 39 A C 1.469 179.059 177.584 0.010 0.000 1.217 39 A CA 0.242 52.291 52.037 0.020 0.000 0.923 39 A CB -0.215 18.804 19.000 0.031 0.000 0.979 39 A HN 1.507 nan 8.150 nan 0.000 0.515 40 G N -0.007 108.795 108.800 0.003 0.000 2.141 40 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.195 40 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.195 40 G C -0.584 174.291 174.900 -0.042 0.000 1.012 40 G CA -0.068 45.025 45.100 -0.012 0.000 0.696 40 G HN 0.410 nan 8.290 nan 0.000 0.508 41 N N 1.196 119.871 118.700 -0.042 0.000 2.361 41 N HA 0.548 5.288 4.740 -0.000 0.000 0.302 41 N C -2.634 172.820 175.510 -0.092 0.000 1.074 41 N CA -1.378 51.603 53.050 -0.114 0.000 0.850 41 N CB 2.527 40.983 38.487 -0.053 0.000 1.228 41 N HN 0.128 nan 8.380 nan 0.000 0.491 42 P HA 0.068 nan 4.420 nan 0.000 0.269 42 P C -0.306 176.995 177.300 0.002 0.000 1.209 42 P CA -0.068 62.981 63.100 -0.084 0.000 0.776 42 P CB 0.967 32.597 31.700 -0.117 0.000 0.876 43 V N 1.975 121.884 119.914 -0.008 0.000 3.193 43 V HA 0.385 4.505 4.120 -0.000 0.000 0.320 43 V C 0.703 176.786 176.094 -0.018 0.000 1.112 43 V CA -0.544 61.757 62.300 0.002 0.000 1.026 43 V CB 1.682 33.483 31.823 -0.037 0.000 1.128 43 V HN 0.560 nan 8.190 nan 0.000 0.452 44 S N 0.103 115.790 115.700 -0.021 0.000 2.651 44 S HA 0.456 4.926 4.470 -0.000 0.000 0.291 44 S C 0.231 174.784 174.600 -0.078 0.000 1.141 44 S CA -0.283 57.904 58.200 -0.022 0.000 1.027 44 S CB 1.378 64.583 63.200 0.008 0.000 1.043 44 S HN 0.941 nan 8.310 nan 0.000 0.530 45 S N 0.664 116.342 115.700 -0.037 0.000 3.706 45 S HA -0.138 4.331 4.470 -0.000 0.000 0.363 45 S C -0.116 174.235 174.600 -0.416 0.000 0.999 45 S CA 0.753 58.891 58.200 -0.103 0.000 1.143 45 S CB -1.344 61.801 63.200 -0.092 0.000 0.902 45 S HN 0.756 nan 8.310 nan 0.000 0.476 46 S N 0.305 115.818 115.700 -0.312 0.000 2.501 46 S HA 0.844 5.314 4.470 -0.000 0.000 0.301 46 S C -0.317 174.176 174.600 -0.179 0.000 1.096 46 S CA 0.157 58.077 58.200 -0.467 0.000 1.063 46 S CB 1.784 64.709 63.200 -0.458 0.000 1.042 46 S HN 1.171 nan 8.310 nan 0.000 0.494 47 A N 2.714 125.505 122.820 -0.048 0.000 2.381 47 A HA 0.810 5.130 4.320 -0.000 0.000 0.299 47 A C -0.164 177.504 177.584 0.140 0.000 1.049 47 A CA -0.414 51.671 52.037 0.080 0.000 0.715 47 A CB 1.264 20.326 19.000 0.102 0.000 1.222 47 A HN 1.144 nan 8.150 nan 0.000 0.428 48 G N 1.571 110.406 108.800 0.059 0.000 2.662 48 G HA2 0.671 4.631 3.960 -0.000 0.000 0.302 48 G HA3 0.671 4.631 3.960 -0.000 0.000 0.302 48 G C -0.973 173.914 174.900 -0.021 0.000 1.389 48 G CA -0.671 44.446 45.100 0.028 0.000 0.998 48 G HN 0.727 nan 8.290 nan 0.000 0.502 49 R N 0.544 121.018 120.500 -0.043 0.000 2.725 49 R HA 0.696 5.036 4.340 -0.000 0.000 0.277 49 R C -1.554 174.676 176.300 -0.117 0.000 0.987 49 R CA -0.861 55.228 56.100 -0.018 0.000 0.901 49 R CB 2.880 33.201 30.300 0.035 0.000 1.207 49 R HN 0.353 nan 8.270 nan 0.000 0.463 50 V N 3.363 123.215 119.914 -0.104 0.000 2.709 50 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 50 V C -0.623 175.413 176.094 -0.097 0.000 1.062 50 V CA -0.802 61.337 62.300 -0.267 0.000 0.901 50 V CB 2.266 33.815 31.823 -0.457 0.000 1.003 50 V HN 0.525 nan 8.190 nan 0.000 0.425 51 L N 3.436 124.609 121.223 -0.085 0.000 2.408 51 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 51 L C -1.116 175.750 176.870 -0.007 0.000 0.986 51 L CA -0.847 53.969 54.840 -0.039 0.000 0.820 51 L CB 2.336 44.389 42.059 -0.009 0.000 1.303 51 L HN 0.658 nan 8.230 nan 0.000 0.411 52 Y N 1.769 122.028 120.300 -0.068 0.000 2.544 52 Y HA -0.037 4.513 4.550 -0.000 0.000 0.330 52 Y C 1.525 177.377 175.900 -0.081 0.000 1.136 52 Y CA 0.469 58.492 58.100 -0.129 0.000 1.417 52 Y CB 1.226 39.517 38.460 -0.282 0.000 1.229 52 Y HN 0.732 nan 8.280 nan 0.000 0.532 53 S N 3.716 118.975 115.700 -0.735 0.000 2.401 53 S HA -0.274 4.196 4.470 -0.000 0.000 0.236 53 S C 0.832 175.294 174.600 -0.230 0.000 1.058 53 S CA 1.544 59.476 58.200 -0.447 0.000 1.151 53 S CB -0.756 62.139 63.200 -0.509 0.000 1.049 53 S HN 0.853 nan 8.310 nan 0.000 0.432 54 A N 2.779 125.475 122.820 -0.207 0.000 2.462 54 A HA 0.474 4.794 4.320 -0.000 0.000 0.243 54 A C -2.155 175.527 177.584 0.163 0.000 1.076 54 A CA -1.064 51.025 52.037 0.086 0.000 0.773 54 A CB -0.270 18.878 19.000 0.247 0.000 1.010 54 A HN 0.201 nan 8.150 nan 0.000 0.493 55 P HA 0.470 nan 4.420 nan 0.000 0.274 55 P C -1.033 176.335 177.300 0.115 0.000 1.246 55 P CA -0.322 62.834 63.100 0.092 0.000 0.795 55 P CB 0.577 32.314 31.700 0.062 0.000 1.006 56 L N 0.971 122.251 121.223 0.095 0.000 2.436 56 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 56 L C -0.682 176.237 176.870 0.083 0.000 0.974 56 L CA -1.029 53.867 54.840 0.093 0.000 0.826 56 L CB 1.832 43.944 42.059 0.089 0.000 1.291 56 L HN 0.102 nan 8.230 nan 0.000 0.406 57 R N 3.781 124.330 120.500 0.082 0.000 2.316 57 R HA 0.312 4.652 4.340 -0.000 0.000 0.314 57 R C 0.284 176.658 176.300 0.123 0.000 1.069 57 R CA -0.062 56.090 56.100 0.087 0.000 0.959 57 R CB 0.537 30.873 30.300 0.060 0.000 0.987 57 R HN 0.806 nan 8.270 nan 0.000 0.446 58 L N 4.441 125.764 121.223 0.166 0.000 2.425 58 L HA 0.341 4.681 4.340 -0.000 0.000 0.215 58 L C -0.438 176.663 176.870 0.385 0.000 1.065 58 L CA 1.033 56.018 54.840 0.242 0.000 0.842 58 L CB -0.170 42.018 42.059 0.214 0.000 1.033 58 L HN 0.663 nan 8.230 nan 0.000 0.474 59 W N 0.094 121.425 121.300 0.052 0.000 3.005 59 W HA 0.357 5.017 4.660 -0.000 0.000 0.343 59 W C -1.497 175.042 176.519 0.034 0.000 1.243 59 W CA -0.528 56.843 57.345 0.043 0.000 1.186 59 W CB 1.529 31.014 29.460 0.042 0.000 1.453 59 W HN -0.141 nan 8.180 nan 0.000 0.575 60 E N 1.660 121.505 120.200 -0.591 0.000 2.378 60 E HA 0.124 4.474 4.350 -0.000 0.000 0.283 60 E C -0.254 176.095 176.600 -0.420 0.000 0.979 60 E CA -0.325 55.880 56.400 -0.325 0.000 0.795 60 E CB 1.714 31.265 29.700 -0.248 0.000 1.221 60 E HN 0.374 nan 8.360 nan 0.000 0.428 61 D N 1.038 121.374 120.400 -0.107 0.000 2.421 61 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 61 D C 0.758 177.000 176.300 -0.098 0.000 1.022 61 D CA 1.895 55.881 54.000 -0.024 0.000 0.871 61 D CB -0.063 40.742 40.800 0.009 0.000 1.026 61 D HN 0.192 nan 8.370 nan 0.000 0.462 62 S N -0.305 115.322 115.700 -0.122 0.000 3.812 62 S HA 0.562 5.032 4.470 -0.000 0.000 0.195 62 S C -0.818 173.655 174.600 -0.212 0.000 1.460 62 S CA -0.377 57.750 58.200 -0.120 0.000 1.052 62 S CB -0.774 62.382 63.200 -0.073 0.000 1.385 62 S HN 0.372 nan 8.310 nan 0.000 0.490 63 A N 1.671 124.266 122.820 -0.376 0.000 2.422 63 A HA 0.679 4.999 4.320 -0.000 0.000 0.302 63 A C -0.448 176.795 177.584 -0.568 0.000 1.041 63 A CA -0.738 50.999 52.037 -0.499 0.000 0.708 63 A CB 1.653 20.233 19.000 -0.700 0.000 1.257 63 A HN 1.168 nan 8.150 nan 0.000 0.414 64 V N 0.599 120.335 119.914 -0.298 0.000 2.462 64 V HA 0.789 4.909 4.120 -0.000 0.000 0.257 64 V C -0.719 175.372 176.094 -0.005 0.000 0.944 64 V CA -0.340 61.889 62.300 -0.118 0.000 0.903 64 V CB -0.308 31.509 31.823 -0.010 0.000 1.128 64 V HN 1.305 nan 8.190 nan 0.000 0.486 65 L N 1.420 122.653 121.223 0.016 0.000 4.631 65 L HA 0.548 4.888 4.340 -0.000 0.000 0.251 65 L C -1.293 175.640 176.870 0.104 0.000 1.055 65 L CA 0.399 55.296 54.840 0.094 0.000 1.047 65 L CB 1.631 43.712 42.059 0.036 0.000 1.795 65 L HN 0.689 nan 8.230 nan 0.000 0.467 66 T N 2.219 116.885 114.554 0.187 0.000 2.993 66 T HA 0.838 5.188 4.350 -0.000 0.000 0.312 66 T C -1.278 173.503 174.700 0.137 0.000 1.115 66 T CA 0.327 62.541 62.100 0.189 0.000 1.027 66 T CB 1.461 70.535 68.868 0.344 0.000 1.116 66 T HN 0.900 nan 8.240 nan 0.000 0.464 67 S N 3.432 119.200 115.700 0.113 0.000 2.541 67 S HA 0.883 5.352 4.470 -0.000 0.000 0.271 67 S C -1.248 173.433 174.600 0.136 0.000 1.133 67 S CA -0.932 57.292 58.200 0.040 0.000 0.876 67 S CB 1.416 64.615 63.200 -0.002 0.000 1.105 67 S HN 1.029 nan 8.310 nan 0.000 0.470 68 F N -0.936 119.031 119.950 0.028 0.000 2.591 68 F HA 0.907 5.434 4.527 -0.000 0.000 0.309 68 F C -1.775 174.012 175.800 -0.022 0.000 1.098 68 F CA -1.010 56.990 58.000 0.001 0.000 0.937 68 F CB 1.220 40.240 39.000 0.034 0.000 1.250 68 F HN 0.483 nan 8.300 nan 0.000 0.447 69 D N 0.820 121.358 120.400 0.231 0.000 2.896 69 D HA 0.572 5.212 4.640 -0.000 0.000 0.241 69 D C -1.150 175.155 176.300 0.008 0.000 1.188 69 D CA -0.311 53.746 54.000 0.096 0.000 0.879 69 D CB 2.309 43.108 40.800 -0.001 0.000 1.553 69 D HN 0.848 nan 8.370 nan 0.000 0.515 70 T N 0.748 115.271 114.554 -0.051 0.000 2.933 70 T HA 0.683 5.033 4.350 -0.000 0.000 0.305 70 T C -1.619 172.986 174.700 -0.159 0.000 1.092 70 T CA -0.684 61.295 62.100 -0.201 0.000 1.008 70 T CB 0.588 69.196 68.868 -0.433 0.000 1.102 70 T HN 0.362 nan 8.240 nan 0.000 0.469 71 I N 2.676 123.173 120.570 -0.121 0.000 2.569 71 I HA 0.821 4.991 4.170 -0.000 0.000 0.296 71 I C -1.164 174.945 176.117 -0.012 0.000 1.028 71 I CA -0.903 60.366 61.300 -0.051 0.000 1.082 71 I CB 1.732 39.714 38.000 -0.030 0.000 1.264 71 I HN 0.606 nan 8.210 nan 0.000 0.429 72 I N 4.195 124.796 120.570 0.052 0.000 2.647 72 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 72 I C -0.889 175.331 176.117 0.173 0.000 1.078 72 I CA -0.655 60.734 61.300 0.149 0.000 1.048 72 I CB 2.144 40.276 38.000 0.220 0.000 1.239 72 I HN 0.659 nan 8.210 nan 0.000 0.421 73 N N 5.742 124.545 118.700 0.172 0.000 2.399 73 N HA 0.669 5.408 4.740 -0.000 0.000 0.280 73 N C -1.447 174.156 175.510 0.156 0.000 1.008 73 N CA -0.537 52.542 53.050 0.049 0.000 0.894 73 N CB 1.915 40.425 38.487 0.038 0.000 1.273 73 N HN 0.427 nan 8.380 nan 0.000 0.486 74 F N -0.326 119.657 119.950 0.055 0.000 2.643 74 F HA 0.593 5.120 4.527 -0.000 0.000 0.314 74 F C -0.829 174.993 175.800 0.037 0.000 1.096 74 F CA -1.055 56.974 58.000 0.048 0.000 0.953 74 F CB 1.638 40.666 39.000 0.047 0.000 1.345 74 F HN 0.180 nan 8.300 nan 0.000 0.468 75 E N 2.421 122.764 120.200 0.239 0.000 2.241 75 E HA 0.516 4.866 4.350 -0.000 0.000 0.263 75 E C -1.916 174.798 176.600 0.190 0.000 0.882 75 E CA -0.623 55.851 56.400 0.124 0.000 0.769 75 E CB 1.934 31.666 29.700 0.054 0.000 1.185 75 E HN 0.807 nan 8.360 nan 0.000 0.415 76 I N 3.975 124.657 120.570 0.187 0.000 2.355 76 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 76 I C -0.291 175.869 176.117 0.072 0.000 0.999 76 I CA -0.383 60.999 61.300 0.138 0.000 1.163 76 I CB 1.511 39.610 38.000 0.164 0.000 1.316 76 I HN 0.469 nan 8.210 nan 0.000 0.454 77 S N 3.231 118.952 115.700 0.035 0.000 2.627 77 S HA 0.770 5.239 4.470 -0.000 0.000 0.283 77 S C -0.657 173.925 174.600 -0.030 0.000 1.127 77 S CA -0.743 57.460 58.200 0.005 0.000 0.863 77 S CB 2.541 65.739 63.200 -0.003 0.000 1.121 77 S HN 0.515 nan 8.310 nan 0.000 0.479 78 T N 1.403 115.928 114.554 -0.048 0.000 3.105 78 T HA 0.587 4.937 4.350 -0.000 0.000 0.321 78 T C -2.175 172.458 174.700 -0.112 0.000 1.135 78 T CA -1.162 60.872 62.100 -0.110 0.000 1.053 78 T CB 1.594 70.431 68.868 -0.052 0.000 1.133 78 T HN 0.572 nan 8.240 nan 0.000 0.463 79 P HA 0.094 nan 4.420 nan 0.000 0.221 79 P C 0.262 177.581 177.300 0.032 0.000 1.155 79 P CA 0.393 63.420 63.100 -0.122 0.000 0.812 79 P CB 0.121 31.702 31.700 -0.199 0.000 0.801 80 Y N 1.601 121.906 120.300 0.008 0.000 2.158 80 Y HA 0.105 4.655 4.550 -0.000 0.000 0.365 80 Y C 2.236 178.141 175.900 0.007 0.000 1.301 80 Y CA 0.144 58.248 58.100 0.007 0.000 1.735 80 Y CB -0.925 37.538 38.460 0.005 0.000 1.509 80 Y HN -0.062 nan 8.280 nan 0.000 0.657 81 T N -4.034 110.635 114.554 0.192 0.000 3.040 81 T HA 0.187 4.537 4.350 -0.000 0.000 0.266 81 T C 0.521 175.267 174.700 0.077 0.000 1.005 81 T CA 0.100 62.259 62.100 0.099 0.000 0.906 81 T CB -0.532 68.373 68.868 0.061 0.000 1.082 81 T HN 0.495 nan 8.240 nan 0.000 0.531 82 S N 1.147 116.904 115.700 0.095 0.000 2.640 82 S HA 0.661 5.131 4.470 -0.000 0.000 0.262 82 S C 0.787 175.426 174.600 0.066 0.000 1.232 82 S CA -0.616 57.622 58.200 0.062 0.000 0.988 82 S CB 0.086 63.318 63.200 0.053 0.000 1.034 82 S HN 0.855 nan 8.310 nan 0.000 0.569 83 R N 0.355 120.883 120.500 0.047 0.000 2.641 83 R HA 0.540 4.880 4.340 -0.000 0.000 0.269 83 R C 0.567 176.898 176.300 0.051 0.000 1.074 83 R CA -0.200 55.925 56.100 0.041 0.000 1.133 83 R CB -0.737 29.578 30.300 0.026 0.000 1.029 83 R HN 0.887 nan 8.270 nan 0.000 0.488 84 I N -1.297 119.299 120.570 0.044 0.000 2.437 84 I HA 0.836 5.006 4.170 -0.000 0.000 0.298 84 I C -0.127 176.010 176.117 0.034 0.000 0.984 84 I CA -1.245 60.080 61.300 0.043 0.000 1.214 84 I CB 1.140 39.163 38.000 0.039 0.000 1.365 84 I HN 0.874 nan 8.210 nan 0.000 0.469 85 A N 4.542 127.380 122.820 0.031 0.000 2.587 85 A HA 0.597 4.917 4.320 -0.000 0.000 0.293 85 A C -0.375 177.222 177.584 0.022 0.000 1.087 85 A CA -0.488 51.563 52.037 0.023 0.000 0.692 85 A CB 2.060 21.070 19.000 0.017 0.000 1.291 85 A HN 0.823 nan 8.150 nan 0.000 0.407 86 D N -0.088 120.325 120.400 0.021 0.000 3.194 86 D HA 0.362 5.002 4.640 -0.000 0.000 0.290 86 D C 0.646 176.960 176.300 0.024 0.000 1.280 86 D CA 1.421 55.433 54.000 0.021 0.000 1.058 86 D CB 1.439 42.254 40.800 0.024 0.000 1.241 86 D HN 0.872 nan 8.370 nan 0.000 0.421 87 G N 0.532 109.345 108.800 0.022 0.000 2.677 87 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 87 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 87 G C -2.217 172.672 174.900 -0.019 0.000 1.435 87 G CA -0.393 44.713 45.100 0.011 0.000 0.826 87 G HN 0.096 nan 8.290 nan 0.000 0.491 88 L N 0.575 121.757 121.223 -0.069 0.000 2.386 88 L HA 0.950 5.290 4.340 -0.000 0.000 0.271 88 L C -0.193 176.610 176.870 -0.112 0.000 0.993 88 L CA -0.895 53.862 54.840 -0.139 0.000 0.819 88 L CB 1.499 43.356 42.059 -0.336 0.000 1.294 88 L HN 1.253 nan 8.230 nan 0.000 0.414 89 A N 3.842 126.642 122.820 -0.033 0.000 2.539 89 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 89 A C -1.874 175.826 177.584 0.193 0.000 1.073 89 A CA -0.457 51.617 52.037 0.063 0.000 0.700 89 A CB 1.263 20.305 19.000 0.070 0.000 1.296 89 A HN 0.692 nan 8.150 nan 0.000 0.405 90 F N 2.637 122.649 119.950 0.103 0.000 2.467 90 F HA 0.797 5.324 4.527 -0.000 0.000 0.336 90 F C -1.211 174.708 175.800 0.198 0.000 1.123 90 F CA -2.055 56.012 58.000 0.112 0.000 0.964 90 F CB 1.115 40.152 39.000 0.062 0.000 1.136 90 F HN 0.617 nan 8.300 nan 0.000 0.447 91 F N 6.635 126.134 119.950 -0.751 0.000 2.613 91 F HA 0.756 5.283 4.527 -0.000 0.000 0.314 91 F C -1.794 173.617 175.800 -0.649 0.000 1.075 91 F CA -1.798 55.803 58.000 -0.666 0.000 0.945 91 F CB 1.422 40.228 39.000 -0.324 0.000 1.310 91 F HN 0.581 nan 8.300 nan 0.000 0.467 92 I N 2.170 122.510 120.570 -0.384 0.000 2.447 92 I HA 0.935 5.105 4.170 -0.000 0.000 0.287 92 I C -1.532 174.566 176.117 -0.032 0.000 1.023 92 I CA -0.584 60.521 61.300 -0.324 0.000 1.083 92 I CB 1.384 39.204 38.000 -0.301 0.000 1.245 92 I HN 1.107 nan 8.210 nan 0.000 0.434 93 A N 6.072 128.904 122.820 0.020 0.000 2.556 93 A HA 0.883 5.203 4.320 -0.000 0.000 0.294 93 A C -2.870 174.745 177.584 0.052 0.000 1.091 93 A CA -1.420 50.674 52.037 0.095 0.000 0.704 93 A CB 0.961 20.101 19.000 0.233 0.000 1.300 93 A HN 0.618 nan 8.150 nan 0.000 0.406 94 P HA 0.110 nan 4.420 nan 0.000 0.264 94 P C -1.699 175.625 177.300 0.040 0.000 1.179 94 P CA -0.637 62.484 63.100 0.035 0.000 0.763 94 P CB 0.229 31.945 31.700 0.027 0.000 0.806 95 P HA -0.275 nan 4.420 nan 0.000 0.220 95 P C 0.655 177.975 177.300 0.033 0.000 1.155 95 P CA 1.802 64.922 63.100 0.033 0.000 0.880 95 P CB -0.122 31.596 31.700 0.031 0.000 0.790 96 D N -1.132 119.285 120.400 0.029 0.000 2.328 96 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 96 D C 0.500 176.814 176.300 0.024 0.000 1.066 96 D CA -0.093 53.921 54.000 0.023 0.000 0.861 96 D CB -0.381 40.429 40.800 0.016 0.000 0.912 96 D HN 0.055 nan 8.370 nan 0.000 0.521 97 S N 0.567 116.289 115.700 0.037 0.000 2.558 97 S HA 0.180 4.650 4.470 -0.000 0.000 0.291 97 S C 0.141 174.755 174.600 0.022 0.000 1.306 97 S CA -0.472 57.746 58.200 0.030 0.000 1.056 97 S CB 0.496 63.742 63.200 0.077 0.000 0.836 97 S HN 0.220 nan 8.310 nan 0.000 0.504 98 V N 4.406 124.311 119.914 -0.016 0.000 2.864 98 V HA 0.575 4.694 4.120 -0.000 0.000 0.314 98 V C 0.388 176.445 176.094 -0.062 0.000 1.073 98 V CA -1.295 60.992 62.300 -0.022 0.000 0.956 98 V CB 1.353 33.166 31.823 -0.015 0.000 1.023 98 V HN 0.960 nan 8.190 nan 0.000 0.435 99 I N 2.175 122.711 120.570 -0.056 0.000 2.880 99 I HA 0.148 4.318 4.170 -0.000 0.000 0.296 99 I C 0.784 176.872 176.117 -0.048 0.000 1.220 99 I CA 1.103 62.358 61.300 -0.075 0.000 1.435 99 I CB 1.146 39.122 38.000 -0.040 0.000 1.339 99 I HN 0.998 nan 8.210 nan 0.000 0.583 100 S N 4.635 120.312 115.700 -0.038 0.000 2.721 100 S HA 0.453 4.923 4.470 -0.000 0.000 0.296 100 S C -0.735 173.978 174.600 0.188 0.000 1.093 100 S CA -0.548 57.693 58.200 0.068 0.000 0.959 100 S CB 0.535 63.751 63.200 0.027 0.000 1.301 100 S HN 0.425 nan 8.310 nan 0.000 0.550 101 Y N 2.451 122.839 120.300 0.148 0.000 2.652 101 Y HA 0.123 4.673 4.550 -0.000 0.000 0.344 101 Y C 1.618 177.689 175.900 0.285 0.000 1.254 101 Y CA 0.338 58.593 58.100 0.260 0.000 1.480 101 Y CB 0.287 38.949 38.460 0.337 0.000 1.345 101 Y HN 0.626 nan 8.280 nan 0.000 0.617 102 H N 0.244 119.471 119.070 0.262 0.000 2.839 102 H HA 0.593 5.148 4.556 -0.000 0.000 0.211 102 H C 1.219 176.603 175.328 0.093 0.000 1.535 102 H CA -0.544 55.589 56.048 0.141 0.000 1.621 102 H CB -0.684 29.106 29.762 0.047 0.000 1.522 102 H HN 0.753 nan 8.280 nan 0.000 0.873 103 G N -1.023 107.816 108.800 0.065 0.000 2.552 103 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 103 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 103 G C 1.019 175.880 174.900 -0.065 0.000 1.234 103 G CA 0.870 45.910 45.100 -0.100 0.000 0.944 103 G HN 1.079 nan 8.290 nan 0.000 0.568 104 G N -1.000 107.695 108.800 -0.175 0.000 2.990 104 G HA2 0.340 4.300 3.960 -0.000 0.000 0.206 104 G HA3 0.340 4.300 3.960 -0.000 0.000 0.206 104 G C 1.023 176.024 174.900 0.168 0.000 1.169 104 G CA 1.163 46.238 45.100 -0.042 0.000 0.819 104 G HN 0.387 nan 8.290 nan 0.000 0.517 105 F N -0.099 119.876 119.950 0.041 0.000 2.698 105 F HA 0.304 4.831 4.527 -0.000 0.000 0.295 105 F C 1.705 177.582 175.800 0.129 0.000 1.124 105 F CA -1.014 57.046 58.000 0.100 0.000 1.426 105 F CB -0.225 38.835 39.000 0.099 0.000 1.120 105 F HN 0.006 nan 8.300 nan 0.000 0.583 106 L N -0.043 121.334 121.223 0.256 0.000 3.717 106 L HA -0.263 4.077 4.340 -0.000 0.000 0.414 106 L C 1.251 178.151 176.870 0.050 0.000 1.228 106 L CA 0.303 55.220 54.840 0.128 0.000 0.918 106 L CB -2.477 39.647 42.059 0.109 0.000 1.865 106 L HN 0.394 nan 8.230 nan 0.000 0.922 107 G N -0.585 108.282 108.800 0.112 0.000 2.309 107 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 107 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 107 G C 0.809 175.604 174.900 -0.175 0.000 1.002 107 G CA 0.951 46.064 45.100 0.021 0.000 0.786 107 G HN 0.548 nan 8.290 nan 0.000 0.511 108 L N -2.687 118.411 121.223 -0.209 0.000 2.445 108 L HA 0.447 4.787 4.340 -0.000 0.000 0.207 108 L C 0.711 177.071 176.870 -0.851 0.000 1.053 108 L CA 0.296 54.751 54.840 -0.642 0.000 0.841 108 L CB 0.155 41.774 42.059 -0.735 0.000 1.074 108 L HN 0.155 nan 8.230 nan 0.000 0.479 109 F N -0.727 119.100 119.950 -0.204 0.000 2.577 109 F HA 0.420 4.947 4.527 -0.000 0.000 0.318 109 F C -1.772 173.765 175.800 -0.439 0.000 1.065 109 F CA -2.139 55.670 58.000 -0.318 0.000 0.929 109 F CB 0.559 39.312 39.000 -0.410 0.000 1.237 109 F HN -0.332 nan 8.300 nan 0.000 0.468 110 P HA -0.007 nan 4.420 nan 0.000 0.217 110 P C -0.405 176.537 177.300 -0.598 0.000 1.153 110 P CA 1.283 64.233 63.100 -0.250 0.000 0.843 110 P CB 0.508 32.167 31.700 -0.068 0.000 0.794 111 N N 0.216 118.595 118.700 -0.536 0.000 3.254 111 N HA 0.473 5.213 4.740 -0.000 0.000 0.344 111 N C -0.012 175.166 175.510 -0.553 0.000 1.417 111 N CA -0.443 52.346 53.050 -0.436 0.000 0.646 111 N CB -0.337 38.022 38.487 -0.213 0.000 1.493 111 N HN -0.087 nan 8.380 nan 0.000 0.547 112 A N -1.481 121.197 122.820 -0.236 0.000 2.573 112 A HA 0.356 4.676 4.320 -0.000 0.000 0.269 112 A C -0.468 177.025 177.584 -0.152 0.000 0.901 112 A CA -0.614 51.321 52.037 -0.171 0.000 1.066 112 A CB -1.293 17.726 19.000 0.031 0.000 1.221 112 A HN 0.544 nan 8.150 nan 0.000 0.483 113 N N 0.000 118.601 118.700 -0.165 0.000 1.763 113 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 113 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 113 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667