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 1w4v_1_A DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.277 175.328 -0.084 0.000 0.993 -2 H CA 0.000 55.971 56.048 -0.128 0.000 1.023 -2 H CB 0.000 29.676 29.762 -0.143 0.000 1.292 -1 G N 0.761 109.590 108.800 0.048 0.000 2.443 -1 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.219 -1 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.219 -1 G C 0.879 175.799 174.900 0.034 0.000 1.131 -1 G CA 0.761 45.879 45.100 0.030 0.000 0.775 -1 G HN 0.196 nan 8.290 nan 0.000 0.547 0 S N -0.259 115.465 115.700 0.041 0.000 2.562 0 S HA 0.346 4.815 4.470 -0.001 0.000 0.275 0 S C 1.739 176.438 174.600 0.165 0.000 1.281 0 S CA 0.275 58.529 58.200 0.090 0.000 1.045 0 S CB 1.170 64.433 63.200 0.105 0.000 0.962 0 S HN 0.343 nan 8.310 nan 0.000 0.503 1 T N 0.388 115.028 114.554 0.144 0.000 3.113 1 T HA 0.124 4.473 4.350 -0.001 0.000 0.256 1 T C 0.726 175.484 174.700 0.096 0.000 1.131 1 T CA 0.546 62.739 62.100 0.154 0.000 1.074 1 T CB -0.530 68.388 68.868 0.084 0.000 0.944 1 T HN 0.696 nan 8.240 nan 0.000 0.516 2 T N 0.628 115.222 114.554 0.067 0.000 2.848 2 T HA 0.692 5.042 4.350 -0.001 0.000 0.285 2 T C -0.992 173.693 174.700 -0.025 0.000 0.995 2 T CA -1.102 60.910 62.100 -0.146 0.000 0.970 2 T CB 1.422 70.222 68.868 -0.113 0.000 0.976 2 T HN 0.426 nan 8.240 nan 0.000 0.441 3 F N -0.339 119.553 119.950 -0.096 0.000 2.672 3 F HA 0.570 5.097 4.527 -0.001 0.000 0.311 3 F C -0.997 174.746 175.800 -0.095 0.000 1.113 3 F CA -1.421 56.520 58.000 -0.099 0.000 0.996 3 F CB 0.783 39.702 39.000 -0.134 0.000 1.286 3 F HN 0.378 nan 8.300 nan 0.000 0.441 4 N N 3.178 121.940 118.700 0.102 0.000 2.475 4 N HA 0.210 4.949 4.740 -0.001 0.000 0.267 4 N C -0.125 175.470 175.510 0.142 0.000 1.169 4 N CA -0.233 52.862 53.050 0.074 0.000 0.947 4 N CB 1.132 39.666 38.487 0.079 0.000 1.061 4 N HN 0.505 nan 8.380 nan 0.000 0.466 5 I N 2.388 122.998 120.570 0.066 0.000 2.683 5 I HA -0.099 4.071 4.170 -0.001 0.000 0.286 5 I C 1.570 177.621 176.117 -0.111 0.000 1.175 5 I CA 0.584 61.884 61.300 0.000 0.000 1.429 5 I CB 0.679 38.651 38.000 -0.047 0.000 1.371 5 I HN 0.501 nan 8.210 nan 0.000 0.569 6 Q N 2.873 122.667 119.800 -0.010 0.000 2.373 6 Q HA 0.016 4.355 4.340 -0.001 0.000 0.210 6 Q C -0.735 175.442 176.000 0.295 0.000 0.913 6 Q CA 0.616 56.490 55.803 0.119 0.000 0.911 6 Q CB 0.545 29.347 28.738 0.107 0.000 1.040 6 Q HN 0.916 nan 8.270 nan 0.000 0.521 7 D N -4.841 115.662 120.400 0.173 0.000 2.890 7 D HA 0.100 4.740 4.640 -0.001 0.000 0.306 7 D C 0.647 177.050 176.300 0.172 0.000 1.280 7 D CA -0.082 54.077 54.000 0.266 0.000 0.742 7 D CB -0.345 40.580 40.800 0.208 0.000 1.266 7 D HN -0.067 nan 8.370 nan 0.000 0.433 8 G N -0.348 108.557 108.800 0.176 0.000 2.514 8 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.217 8 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.217 8 G C -0.876 174.132 174.900 0.179 0.000 1.198 8 G CA 1.622 46.819 45.100 0.162 0.000 0.780 8 G HN 0.526 nan 8.290 nan 0.000 0.565 9 P HA -0.147 nan 4.420 nan 0.000 0.218 9 P C 1.223 178.589 177.300 0.110 0.000 1.154 9 P CA 1.736 64.903 63.100 0.112 0.000 0.872 9 P CB -0.032 31.717 31.700 0.083 0.000 0.790 10 D N -1.987 118.481 120.400 0.113 0.000 2.117 10 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 10 D C 1.686 178.038 176.300 0.087 0.000 0.982 10 D CA 0.800 54.847 54.000 0.079 0.000 0.828 10 D CB -0.783 40.055 40.800 0.064 0.000 0.967 10 D HN 0.027 nan 8.370 nan 0.000 0.464 11 F N 0.656 120.610 119.950 0.007 0.000 2.171 11 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 11 F C 2.332 178.154 175.800 0.036 0.000 1.090 11 F CA 1.465 59.471 58.000 0.011 0.000 1.293 11 F CB -0.192 38.817 39.000 0.016 0.000 1.013 11 F HN -0.042 nan 8.300 nan 0.000 0.486 12 Q N 0.350 120.266 119.800 0.193 0.000 2.123 12 Q HA -0.167 4.172 4.340 -0.001 0.000 0.199 12 Q C 1.771 177.779 176.000 0.013 0.000 0.966 12 Q CA 2.004 57.882 55.803 0.125 0.000 0.845 12 Q CB -0.424 28.407 28.738 0.155 0.000 0.907 12 Q HN 0.488 nan 8.270 nan 0.000 0.439 13 D N -0.474 119.931 120.400 0.008 0.000 2.091 13 D HA -0.097 4.543 4.640 -0.001 0.000 0.199 13 D C 1.616 177.878 176.300 -0.063 0.000 0.980 13 D CA 1.234 55.228 54.000 -0.010 0.000 0.831 13 D CB 0.064 40.877 40.800 0.022 0.000 0.987 13 D HN 0.204 nan 8.370 nan 0.000 0.460 14 R N -0.664 119.766 120.500 -0.116 0.000 2.200 14 R HA 0.096 4.435 4.340 -0.001 0.000 0.208 14 R C 1.656 177.878 176.300 -0.130 0.000 1.033 14 R CA 0.462 56.459 56.100 -0.173 0.000 1.000 14 R CB 0.557 30.640 30.300 -0.362 0.000 0.906 14 R HN 0.193 nan 8.270 nan 0.000 0.462 15 V N -1.148 118.601 119.914 -0.275 0.000 3.001 15 V HA -0.030 4.089 4.120 -0.001 0.000 0.228 15 V C 1.920 177.842 176.094 -0.288 0.000 1.204 15 V CA 0.431 62.482 62.300 -0.416 0.000 1.247 15 V CB 0.019 31.213 31.823 -1.048 0.000 1.093 15 V HN -0.087 nan 8.190 nan 0.000 0.504 16 V N 1.075 120.835 119.914 -0.257 0.000 2.427 16 V HA -0.093 4.026 4.120 -0.001 0.000 0.248 16 V C 1.644 177.717 176.094 -0.036 0.000 1.051 16 V CA 1.811 64.070 62.300 -0.070 0.000 1.048 16 V CB -0.615 31.241 31.823 0.055 0.000 0.666 16 V HN 0.519 nan 8.190 nan 0.000 0.456 17 N N -0.313 118.359 118.700 -0.046 0.000 2.235 17 N HA 0.105 4.845 4.740 -0.001 0.000 0.209 17 N C 0.562 176.056 175.510 -0.028 0.000 1.122 17 N CA 0.134 53.172 53.050 -0.020 0.000 0.845 17 N CB 0.415 38.897 38.487 -0.008 0.000 1.004 17 N HN 0.299 nan 8.380 nan 0.000 0.499 18 S N 0.420 116.094 115.700 -0.044 0.000 2.533 18 S HA 0.060 4.530 4.470 -0.001 0.000 0.282 18 S C 1.179 175.769 174.600 -0.017 0.000 1.304 18 S CA -0.140 58.040 58.200 -0.033 0.000 1.063 18 S CB 0.788 63.965 63.200 -0.037 0.000 0.881 18 S HN 0.201 nan 8.310 nan 0.000 0.493 19 E N 1.985 122.179 120.200 -0.009 0.000 2.427 19 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 19 E C 0.743 177.341 176.600 -0.004 0.000 1.028 19 E CA 0.507 56.904 56.400 -0.005 0.000 0.864 19 E CB 0.168 29.867 29.700 -0.002 0.000 0.813 19 E HN 0.802 nan 8.360 nan 0.000 0.514 20 T N -0.997 113.555 114.554 -0.003 0.000 2.950 20 T HA 0.409 4.759 4.350 -0.001 0.000 0.288 20 T C -2.789 171.905 174.700 -0.010 0.000 1.035 20 T CA -2.565 59.533 62.100 -0.002 0.000 1.028 20 T CB 1.890 70.762 68.868 0.007 0.000 1.109 20 T HN -0.304 nan 8.240 nan 0.000 0.514 21 P HA 0.371 nan 4.420 nan 0.000 0.268 21 P C -0.959 176.326 177.300 -0.025 0.000 1.208 21 P CA -0.401 62.684 63.100 -0.025 0.000 0.777 21 P CB 0.412 32.091 31.700 -0.036 0.000 0.875 22 V N 2.014 121.908 119.914 -0.034 0.000 2.841 22 V HA 0.314 4.434 4.120 -0.001 0.000 0.310 22 V C -0.092 175.979 176.094 -0.040 0.000 1.090 22 V CA -0.783 61.486 62.300 -0.051 0.000 0.930 22 V CB 2.553 34.325 31.823 -0.086 0.000 1.014 22 V HN 0.196 nan 8.190 nan 0.000 0.425 23 V N 4.444 124.327 119.914 -0.051 0.000 2.398 23 V HA 0.477 4.596 4.120 -0.001 0.000 0.286 23 V C -0.323 175.692 176.094 -0.131 0.000 1.026 23 V CA -0.470 61.824 62.300 -0.010 0.000 0.868 23 V CB 2.005 33.879 31.823 0.086 0.000 0.982 23 V HN 0.642 nan 8.190 nan 0.000 0.443 24 V N 4.054 123.883 119.914 -0.142 0.000 2.347 24 V HA 0.390 4.510 4.120 -0.001 0.000 0.280 24 V C -0.384 175.530 176.094 -0.300 0.000 1.021 24 V CA -0.554 61.580 62.300 -0.277 0.000 0.847 24 V CB 1.717 33.359 31.823 -0.302 0.000 0.990 24 V HN 0.907 nan 8.190 nan 0.000 0.444 25 D N 4.439 124.634 120.400 -0.341 0.000 2.427 25 D HA 0.371 5.010 4.640 -0.001 0.000 0.226 25 D C -0.819 175.365 176.300 -0.194 0.000 1.076 25 D CA -0.349 53.518 54.000 -0.222 0.000 0.849 25 D CB 0.583 41.257 40.800 -0.209 0.000 1.052 25 D HN 0.261 nan 8.370 nan 0.000 0.515 26 F N 5.001 124.928 119.950 -0.038 0.000 2.411 26 F HA 0.303 4.830 4.527 -0.001 0.000 0.355 26 F C 1.004 176.793 175.800 -0.018 0.000 1.117 26 F CA -0.274 57.711 58.000 -0.025 0.000 1.139 26 F CB 0.757 39.722 39.000 -0.059 0.000 1.120 26 F HN 0.383 nan 8.300 nan 0.000 0.493 27 H N 1.310 120.364 119.070 -0.027 0.000 2.966 27 H HA 0.937 5.492 4.556 -0.001 0.000 0.330 27 H C -1.787 173.373 175.328 -0.280 0.000 1.292 27 H CA -1.464 54.487 56.048 -0.161 0.000 1.127 27 H CB 1.402 31.072 29.762 -0.153 0.000 1.863 27 H HN 0.665 nan 8.280 nan 0.000 0.543 28 A N 0.473 122.927 122.820 -0.611 0.000 2.610 28 A HA 0.274 4.594 4.320 -0.001 0.000 0.291 28 A C 0.235 177.480 177.584 -0.565 0.000 1.086 28 A CA -0.574 50.983 52.037 -0.799 0.000 0.677 28 A CB 1.531 19.630 19.000 -1.501 0.000 1.278 28 A HN 0.725 nan 8.150 nan 0.000 0.414 29 Q N 0.535 120.115 119.800 -0.366 0.000 2.224 29 Q HA -0.114 4.225 4.340 -0.001 0.000 0.203 29 Q C 1.201 177.168 176.000 -0.055 0.000 0.970 29 Q CA 2.168 57.903 55.803 -0.113 0.000 0.865 29 Q CB -0.113 28.623 28.738 -0.003 0.000 0.922 29 Q HN 0.887 nan 8.270 nan 0.000 0.445 30 W N -0.743 120.571 121.300 0.023 0.000 3.180 30 W HA 0.256 4.915 4.660 -0.001 0.000 0.254 30 W C 0.100 176.633 176.519 0.024 0.000 1.318 30 W CA -0.686 56.670 57.345 0.019 0.000 1.608 30 W CB -0.538 28.927 29.460 0.009 0.000 1.124 30 W HN 0.045 nan 8.180 nan 0.000 0.694 31 C N 3.479 122.739 119.300 -0.067 0.000 2.176 31 C HA 0.604 5.064 4.460 -0.001 0.000 0.329 31 C C 2.102 177.096 174.990 0.007 0.000 1.113 31 C CA 0.293 59.291 59.018 -0.032 0.000 1.562 31 C CB -0.334 27.232 27.740 -0.290 0.000 2.040 31 C HN 0.452 nan 8.230 nan 0.000 0.460 32 G N 6.308 115.146 108.800 0.063 0.000 2.491 32 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.218 32 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.218 32 G C -0.580 174.334 174.900 0.023 0.000 1.180 32 G CA 1.269 46.395 45.100 0.043 0.000 0.774 32 G HN 0.629 nan 8.290 nan 0.000 0.562 33 P HA -0.027 nan 4.420 nan 0.000 0.218 33 P C 1.850 179.154 177.300 0.006 0.000 1.148 33 P CA 0.908 64.020 63.100 0.020 0.000 0.822 33 P CB -0.189 31.531 31.700 0.033 0.000 0.784 34 C N -0.153 119.144 119.300 -0.006 0.000 2.411 34 C HA -0.136 4.324 4.460 -0.001 0.000 0.279 34 C C 2.380 177.348 174.990 -0.037 0.000 1.288 34 C CA 0.901 59.907 59.018 -0.021 0.000 1.764 34 C CB -1.438 26.290 27.740 -0.020 0.000 1.974 34 C HN 0.324 nan 8.230 nan 0.000 0.498 35 K N 0.387 120.773 120.400 -0.024 0.000 2.211 35 K HA -0.009 4.310 4.320 -0.001 0.000 0.203 35 K C 1.766 178.349 176.600 -0.028 0.000 1.050 35 K CA 0.946 57.217 56.287 -0.026 0.000 0.945 35 K CB -0.070 32.425 32.500 -0.008 0.000 0.732 35 K HN 0.500 nan 8.250 nan 0.000 0.451 36 I N 0.494 121.053 120.570 -0.019 0.000 2.429 36 I HA -0.149 4.020 4.170 -0.001 0.000 0.247 36 I C 2.289 178.391 176.117 -0.025 0.000 1.099 36 I CA 0.630 61.918 61.300 -0.019 0.000 1.422 36 I CB -0.499 37.496 38.000 -0.010 0.000 1.112 36 I HN 0.111 nan 8.210 nan 0.000 0.430 37 L N 1.610 122.821 121.223 -0.020 0.000 2.027 37 L HA -0.015 4.325 4.340 -0.001 0.000 0.206 37 L C 2.385 179.231 176.870 -0.040 0.000 1.074 37 L CA 2.195 57.028 54.840 -0.011 0.000 0.745 37 L CB -1.166 40.908 42.059 0.026 0.000 0.898 37 L HN 0.181 nan 8.230 nan 0.000 0.433 38 G N 0.004 108.754 108.800 -0.082 0.000 2.628 38 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 38 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 38 G C -0.622 174.209 174.900 -0.114 0.000 1.240 38 G CA 1.096 46.110 45.100 -0.143 0.000 0.792 38 G HN 0.407 nan 8.290 nan 0.000 0.593 39 P HA -0.060 nan 4.420 nan 0.000 0.218 39 P C 1.772 179.040 177.300 -0.053 0.000 1.148 39 P CA 1.193 64.250 63.100 -0.071 0.000 0.822 39 P CB -0.090 31.577 31.700 -0.055 0.000 0.784 40 R N -0.275 120.198 120.500 -0.044 0.000 2.075 40 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 40 R C 2.259 178.540 176.300 -0.031 0.000 1.126 40 R CA 1.061 57.140 56.100 -0.034 0.000 0.963 40 R CB -0.899 29.383 30.300 -0.029 0.000 0.858 40 R HN 0.159 nan 8.270 nan 0.000 0.435 41 L N 0.591 121.795 121.223 -0.032 0.000 2.109 41 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 41 L C 2.179 179.023 176.870 -0.043 0.000 1.086 41 L CA 1.390 56.218 54.840 -0.020 0.000 0.760 41 L CB -0.230 41.825 42.059 -0.007 0.000 0.910 41 L HN 0.360 nan 8.230 nan 0.000 0.437 42 E N 0.007 120.166 120.200 -0.070 0.000 2.038 42 E HA -0.334 4.016 4.350 -0.001 0.000 0.195 42 E C 2.129 178.697 176.600 -0.054 0.000 1.000 42 E CA 1.734 58.086 56.400 -0.080 0.000 0.803 42 E CB 0.052 29.696 29.700 -0.092 0.000 0.750 42 E HN 0.287 nan 8.360 nan 0.000 0.448 43 K N 0.173 120.547 120.400 -0.044 0.000 2.032 43 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 43 K C 2.112 178.690 176.600 -0.038 0.000 1.048 43 K CA 1.690 57.957 56.287 -0.034 0.000 0.927 43 K CB -0.018 32.465 32.500 -0.028 0.000 0.712 43 K HN 0.101 nan 8.250 nan 0.000 0.441 44 M N -0.055 119.524 119.600 -0.035 0.000 2.175 44 M HA -0.143 4.337 4.480 -0.001 0.000 0.264 44 M C 2.070 178.344 176.300 -0.042 0.000 1.063 44 M CA 1.036 56.314 55.300 -0.036 0.000 1.119 44 M CB -0.003 32.587 32.600 -0.017 0.000 1.377 44 M HN -0.001 nan 8.290 nan 0.000 0.415 45 V N 0.552 120.444 119.914 -0.036 0.000 2.307 45 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 45 V C 2.691 178.756 176.094 -0.048 0.000 1.045 45 V CA 1.984 64.260 62.300 -0.040 0.000 1.024 45 V CB -1.157 30.636 31.823 -0.050 0.000 0.651 45 V HN 0.512 nan 8.190 nan 0.000 0.449 46 A N -0.222 122.575 122.820 -0.039 0.000 1.917 46 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 46 A C 2.252 179.788 177.584 -0.080 0.000 1.182 46 A CA 2.204 54.235 52.037 -0.010 0.000 0.633 46 A CB -0.506 18.498 19.000 0.008 0.000 0.819 46 A HN 0.563 nan 8.150 nan 0.000 0.448 47 K N -0.605 119.700 120.400 -0.159 0.000 2.283 47 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 47 K C 1.757 178.042 176.600 -0.524 0.000 1.048 47 K CA 1.009 57.087 56.287 -0.348 0.000 0.948 47 K CB -0.055 32.331 32.500 -0.190 0.000 0.742 47 K HN 0.452 nan 8.250 nan 0.000 0.458 48 Q N 0.136 119.774 119.800 -0.270 0.000 2.488 48 Q HA -0.077 4.263 4.340 -0.001 0.000 0.211 48 Q C -0.396 175.556 176.000 -0.079 0.000 0.967 48 Q CA 0.671 56.371 55.803 -0.171 0.000 0.926 48 Q CB -0.358 28.335 28.738 -0.075 0.000 0.992 48 Q HN 0.517 nan 8.270 nan 0.000 0.506 49 H N -0.698 118.373 119.070 0.002 0.000 2.626 49 H HA -0.246 4.309 4.556 -0.001 0.000 0.317 49 H C 1.034 176.366 175.328 0.007 0.000 1.140 49 H CA 0.012 56.062 56.048 0.004 0.000 1.134 49 H CB -1.401 28.363 29.762 0.003 0.000 1.486 49 H HN 0.572 nan 8.280 nan 0.000 0.417 50 G N -0.685 108.179 108.800 0.105 0.000 2.179 50 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.220 50 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.220 50 G C 1.060 175.985 174.900 0.042 0.000 0.990 50 G CA 0.342 45.484 45.100 0.069 0.000 0.646 50 G HN 0.488 nan 8.290 nan 0.000 0.517 51 K N -0.598 119.820 120.400 0.030 0.000 2.283 51 K HA 0.385 4.704 4.320 -0.001 0.000 0.202 51 K C 0.878 177.478 176.600 0.001 0.000 1.048 51 K CA 1.331 57.624 56.287 0.010 0.000 0.948 51 K CB 0.534 33.034 32.500 -0.001 0.000 0.742 51 K HN 0.471 nan 8.250 nan 0.000 0.458 52 V N 0.339 120.254 119.914 0.002 0.000 3.114 52 V HA 0.416 4.536 4.120 -0.001 0.000 0.308 52 V C -1.590 174.506 176.094 0.003 0.000 1.168 52 V CA -0.976 61.322 62.300 -0.004 0.000 1.015 52 V CB 2.317 34.132 31.823 -0.013 0.000 1.050 52 V HN -0.053 nan 8.190 nan 0.000 0.433 53 V N 3.097 123.008 119.914 -0.004 0.000 3.001 53 V HA 0.759 4.878 4.120 -0.001 0.000 0.314 53 V C -0.631 175.377 176.094 -0.143 0.000 1.099 53 V CA -0.829 61.463 62.300 -0.014 0.000 0.989 53 V CB 1.983 33.891 31.823 0.141 0.000 1.040 53 V HN 1.047 nan 8.190 nan 0.000 0.434 54 M N 3.373 122.777 119.600 -0.326 0.000 2.190 54 M HA 0.828 5.308 4.480 -0.001 0.000 0.312 54 M C -0.622 175.129 176.300 -0.915 0.000 0.990 54 M CA -0.627 54.410 55.300 -0.438 0.000 0.927 54 M CB 1.466 33.880 32.600 -0.311 0.000 1.571 54 M HN 1.155 nan 8.290 nan 0.000 0.427 55 A N 5.677 128.068 122.820 -0.714 0.000 2.273 55 A HA 0.594 4.914 4.320 -0.001 0.000 0.315 55 A C -1.006 176.306 177.584 -0.452 0.000 1.256 55 A CA -0.729 50.849 52.037 -0.765 0.000 0.851 55 A CB 0.681 19.461 19.000 -0.366 0.000 1.172 55 A HN 0.863 nan 8.150 nan 0.000 0.508 56 K N 1.428 121.601 120.400 -0.377 0.000 2.201 56 K HA 0.562 4.882 4.320 -0.001 0.000 0.278 56 K C -1.093 175.447 176.600 -0.100 0.000 1.027 56 K CA -0.430 55.727 56.287 -0.217 0.000 0.909 56 K CB 1.930 34.304 32.500 -0.210 0.000 1.062 56 K HN 0.375 nan 8.250 nan 0.000 0.465 57 V N 2.969 122.831 119.914 -0.086 0.000 2.409 57 V HA 0.061 4.181 4.120 -0.001 0.000 0.290 57 V C -0.525 175.509 176.094 -0.100 0.000 1.017 57 V CA -0.945 61.266 62.300 -0.147 0.000 0.841 57 V CB 1.493 33.083 31.823 -0.388 0.000 1.003 57 V HN 0.775 nan 8.190 nan 0.000 0.426 58 D N 4.545 124.877 120.400 -0.113 0.000 2.325 58 D HA 0.192 4.832 4.640 -0.001 0.000 0.251 58 D C 1.147 177.412 176.300 -0.059 0.000 1.196 58 D CA -0.285 53.507 54.000 -0.346 0.000 0.866 58 D CB 1.582 42.266 40.800 -0.193 0.000 1.101 58 D HN 0.652 nan 8.370 nan 0.000 0.476 59 I N 0.828 121.330 120.570 -0.112 0.000 3.251 59 I HA -0.011 4.159 4.170 -0.001 0.000 0.277 59 I C 0.884 177.043 176.117 0.071 0.000 1.268 59 I CA 0.107 61.439 61.300 0.053 0.000 1.449 59 I CB 0.141 38.187 38.000 0.076 0.000 1.083 59 I HN 0.047 nan 8.210 nan 0.000 0.464 60 D N 2.125 122.547 120.400 0.037 0.000 2.123 60 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 60 D C 1.630 177.933 176.300 0.005 0.000 0.976 60 D CA 1.358 55.403 54.000 0.076 0.000 0.831 60 D CB -0.174 40.689 40.800 0.104 0.000 0.974 60 D HN 0.434 nan 8.370 nan 0.000 0.469 61 D N -0.307 120.073 120.400 -0.034 0.000 2.194 61 D HA -0.047 4.592 4.640 -0.001 0.000 0.204 61 D C 0.571 176.592 176.300 -0.466 0.000 0.964 61 D CA 0.850 54.730 54.000 -0.200 0.000 0.846 61 D CB 0.065 40.782 40.800 -0.138 0.000 0.962 61 D HN 0.420 nan 8.370 nan 0.000 0.490 62 H N 0.068 119.147 119.070 0.015 0.000 2.386 62 H HA 0.226 4.782 4.556 -0.001 0.000 0.232 62 H C 0.582 175.932 175.328 0.035 0.000 1.416 62 H CA -0.019 56.043 56.048 0.023 0.000 1.285 62 H CB 0.333 30.108 29.762 0.020 0.000 1.625 62 H HN -0.122 nan 8.280 nan 0.000 0.521 63 T N 0.522 115.119 114.554 0.072 0.000 2.881 63 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 63 T C 1.736 176.471 174.700 0.058 0.000 1.068 63 T CA 1.621 63.763 62.100 0.069 0.000 1.131 63 T CB 0.054 68.947 68.868 0.041 0.000 0.871 63 T HN 0.590 nan 8.240 nan 0.000 0.479 64 D N 1.678 122.111 120.400 0.055 0.000 2.123 64 D HA -0.101 4.538 4.640 -0.001 0.000 0.196 64 D C 1.921 178.245 176.300 0.040 0.000 0.992 64 D CA 0.693 54.717 54.000 0.039 0.000 0.833 64 D CB -0.722 40.103 40.800 0.040 0.000 0.954 64 D HN 0.213 nan 8.370 nan 0.000 0.455 65 L N 0.844 122.109 121.223 0.069 0.000 2.093 65 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 65 L C 2.652 179.607 176.870 0.143 0.000 1.085 65 L CA 1.284 56.161 54.840 0.063 0.000 0.755 65 L CB -1.527 40.506 42.059 -0.044 0.000 0.904 65 L HN 0.152 nan 8.230 nan 0.000 0.435 66 A N -0.193 122.689 122.820 0.104 0.000 1.883 66 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 66 A C 2.335 179.862 177.584 -0.095 0.000 1.186 66 A CA 1.891 53.884 52.037 -0.073 0.000 0.624 66 A CB -0.639 18.347 19.000 -0.023 0.000 0.822 66 A HN 0.383 nan 8.150 nan 0.000 0.444 67 I N -0.821 119.728 120.570 -0.036 0.000 2.179 67 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 67 I C 2.598 178.669 176.117 -0.077 0.000 1.088 67 I CA 1.790 63.060 61.300 -0.049 0.000 1.357 67 I CB -0.398 37.586 38.000 -0.027 0.000 1.051 67 I HN 0.542 nan 8.210 nan 0.000 0.409 68 E N 0.653 120.812 120.200 -0.070 0.000 2.085 68 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 68 E C 1.476 177.884 176.600 -0.320 0.000 0.994 68 E CA 1.643 57.943 56.400 -0.167 0.000 0.801 68 E CB -0.048 29.560 29.700 -0.152 0.000 0.743 68 E HN 0.532 nan 8.360 nan 0.000 0.453 69 Y N 0.299 120.527 120.300 -0.119 0.000 2.493 69 Y HA 0.167 4.717 4.550 -0.001 0.000 0.275 69 Y C -0.150 175.637 175.900 -0.190 0.000 1.183 69 Y CA 0.331 58.355 58.100 -0.126 0.000 1.258 69 Y CB 0.466 38.867 38.460 -0.097 0.000 1.108 69 Y HN 0.046 nan 8.280 nan 0.000 0.521 70 E N -0.711 119.420 120.200 -0.115 0.000 2.389 70 E HA -0.183 4.166 4.350 -0.001 0.000 0.243 70 E C -0.620 175.904 176.600 -0.126 0.000 1.154 70 E CA 0.078 56.418 56.400 -0.100 0.000 0.723 70 E CB -1.435 28.224 29.700 -0.069 0.000 1.261 70 E HN 0.049 nan 8.360 nan 0.000 0.390 71 V N 1.048 120.833 119.914 -0.215 0.000 2.655 71 V HA 0.034 4.154 4.120 -0.001 0.000 0.300 71 V C 1.415 177.443 176.094 -0.109 0.000 1.044 71 V CA 1.254 63.412 62.300 -0.237 0.000 1.095 71 V CB 1.567 33.160 31.823 -0.383 0.000 0.952 71 V HN 0.493 nan 8.190 nan 0.000 0.485 72 S N 1.662 117.324 115.700 -0.064 0.000 2.687 72 S HA 0.694 5.163 4.470 -0.001 0.000 0.247 72 S C 0.189 174.799 174.600 0.016 0.000 1.050 72 S CA 0.292 58.481 58.200 -0.019 0.000 1.063 72 S CB 0.732 63.925 63.200 -0.013 0.000 1.039 72 S HN 1.305 nan 8.310 nan 0.000 0.580 73 A N 0.906 123.738 122.820 0.020 0.000 2.566 73 A HA 0.737 5.056 4.320 -0.001 0.000 0.290 73 A C -1.319 176.294 177.584 0.048 0.000 1.071 73 A CA -0.410 51.668 52.037 0.069 0.000 0.658 73 A CB 0.866 19.902 19.000 0.060 0.000 1.285 73 A HN 1.069 nan 8.150 nan 0.000 0.427 74 V N -1.634 118.324 119.914 0.073 0.000 2.823 74 V HA 0.896 5.015 4.120 -0.001 0.000 0.312 74 V C -2.876 173.232 176.094 0.023 0.000 1.072 74 V CA -2.220 60.088 62.300 0.015 0.000 0.937 74 V CB 1.609 33.379 31.823 -0.088 0.000 1.013 74 V HN 0.792 nan 8.190 nan 0.000 0.430 75 P HA 0.377 nan 4.420 nan 0.000 0.275 75 P C -0.405 176.879 177.300 -0.026 0.000 1.227 75 P CA 0.232 63.332 63.100 -0.001 0.000 0.781 75 P CB 1.012 32.711 31.700 -0.002 0.000 0.906 76 T N 1.715 116.259 114.554 -0.017 0.000 2.824 76 T HA 0.388 4.737 4.350 -0.001 0.000 0.282 76 T C -0.437 174.196 174.700 -0.112 0.000 0.993 76 T CA -0.407 61.642 62.100 -0.084 0.000 0.967 76 T CB 1.048 69.888 68.868 -0.046 0.000 0.960 76 T HN 0.077 nan 8.240 nan 0.000 0.441 77 V N 5.201 124.832 119.914 -0.472 0.000 2.409 77 V HA 0.486 4.605 4.120 -0.001 0.000 0.291 77 V C -0.361 175.542 176.094 -0.318 0.000 1.020 77 V CA -0.823 61.154 62.300 -0.540 0.000 0.848 77 V CB 1.329 32.471 31.823 -1.136 0.000 0.990 77 V HN 0.705 nan 8.190 nan 0.000 0.430 78 L N 4.105 125.309 121.223 -0.031 0.000 2.317 78 L HA 0.796 5.136 4.340 -0.001 0.000 0.281 78 L C 0.451 177.401 176.870 0.133 0.000 1.024 78 L CA -0.609 54.287 54.840 0.094 0.000 0.810 78 L CB 1.761 43.913 42.059 0.155 0.000 1.240 78 L HN 0.697 nan 8.230 nan 0.000 0.427 79 A N 5.064 128.018 122.820 0.225 0.000 2.301 79 A HA 0.798 5.118 4.320 -0.001 0.000 0.298 79 A C -0.320 177.307 177.584 0.072 0.000 1.185 79 A CA -0.363 51.759 52.037 0.142 0.000 0.830 79 A CB 0.606 19.646 19.000 0.067 0.000 1.112 79 A HN 0.775 nan 8.150 nan 0.000 0.508 80 M N 1.978 121.594 119.600 0.026 0.000 2.530 80 M HA 0.519 4.998 4.480 -0.001 0.000 0.307 80 M C -0.461 175.838 176.300 -0.002 0.000 1.161 80 M CA -0.351 54.961 55.300 0.020 0.000 0.903 80 M CB 2.622 35.225 32.600 0.005 0.000 1.711 80 M HN 0.714 nan 8.290 nan 0.000 0.451 81 K N 1.428 121.834 120.400 0.009 0.000 2.525 81 K HA 0.405 4.724 4.320 -0.001 0.000 0.254 81 K C -0.754 175.853 176.600 0.011 0.000 0.934 81 K CA -0.353 55.934 56.287 -0.000 0.000 0.802 81 K CB 1.275 33.770 32.500 -0.007 0.000 1.295 81 K HN 0.878 nan 8.250 nan 0.000 0.433 82 N N 2.298 121.001 118.700 0.005 0.000 2.693 82 N HA -0.275 4.464 4.740 -0.001 0.000 0.249 82 N C 0.440 175.967 175.510 0.027 0.000 1.119 82 N CA 0.679 53.737 53.050 0.013 0.000 0.717 82 N CB -0.779 37.716 38.487 0.013 0.000 1.071 82 N HN 1.039 nan 8.380 nan 0.000 0.555 83 G N -1.312 107.506 108.800 0.031 0.000 2.176 83 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.253 83 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.253 83 G C -0.471 174.492 174.900 0.106 0.000 0.979 83 G CA 0.425 45.562 45.100 0.062 0.000 0.641 83 G HN 0.475 nan 8.290 nan 0.000 0.530 84 D N 0.154 120.606 120.400 0.087 0.000 2.163 84 D HA 0.527 5.167 4.640 -0.001 0.000 0.248 84 D C 0.550 176.920 176.300 0.117 0.000 1.035 84 D CA -0.420 53.643 54.000 0.105 0.000 0.872 84 D CB 1.985 42.828 40.800 0.071 0.000 1.183 84 D HN 0.111 nan 8.370 nan 0.000 0.445 85 V N 2.157 122.166 119.914 0.159 0.000 2.479 85 V HA 0.039 4.158 4.120 -0.001 0.000 0.281 85 V C 1.527 177.683 176.094 0.104 0.000 1.031 85 V CA -0.041 62.350 62.300 0.152 0.000 1.038 85 V CB 0.912 32.857 31.823 0.204 0.000 0.981 85 V HN 0.527 nan 8.190 nan 0.000 0.478 86 V N 0.025 119.989 119.914 0.083 0.000 3.645 86 V HA 0.501 4.621 4.120 -0.001 0.000 0.275 86 V C 0.291 176.425 176.094 0.067 0.000 1.356 86 V CA 0.471 62.804 62.300 0.056 0.000 1.051 86 V CB 0.638 32.473 31.823 0.019 0.000 0.828 86 V HN 0.772 nan 8.190 nan 0.000 0.441 87 D N -0.197 120.272 120.400 0.115 0.000 2.692 87 D HA 0.494 5.134 4.640 -0.001 0.000 0.290 87 D C -1.637 174.828 176.300 0.275 0.000 1.281 87 D CA -0.391 53.722 54.000 0.189 0.000 0.804 87 D CB 2.536 43.445 40.800 0.182 0.000 1.331 87 D HN 0.309 nan 8.370 nan 0.000 0.432 88 K N 0.855 121.461 120.400 0.343 0.000 2.589 88 K HA 0.479 4.799 4.320 -0.001 0.000 0.265 88 K C -1.821 174.907 176.600 0.214 0.000 0.935 88 K CA -0.683 55.721 56.287 0.195 0.000 0.850 88 K CB 1.116 33.682 32.500 0.111 0.000 1.372 88 K HN 0.312 nan 8.250 nan 0.000 0.420 89 F N 0.320 120.250 119.950 -0.033 0.000 2.626 89 F HA 0.795 5.321 4.527 -0.001 0.000 0.311 89 F C -1.755 174.009 175.800 -0.062 0.000 1.088 89 F CA -1.043 56.905 58.000 -0.086 0.000 0.949 89 F CB 1.440 40.310 39.000 -0.217 0.000 1.322 89 F HN 0.065 nan 8.300 nan 0.000 0.461 90 V N 1.531 121.547 119.914 0.171 0.000 2.735 90 V HA 0.919 5.038 4.120 -0.001 0.000 0.310 90 V C 0.284 176.485 176.094 0.178 0.000 1.061 90 V CA -0.056 62.292 62.300 0.080 0.000 0.913 90 V CB 0.907 32.757 31.823 0.044 0.000 1.005 90 V HN 1.626 nan 8.190 nan 0.000 0.428 91 G N 3.550 112.431 108.800 0.135 0.000 2.710 91 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.668 91 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.668 91 G C -0.613 174.381 174.900 0.156 0.000 1.320 91 G CA -0.537 44.635 45.100 0.120 0.000 0.860 91 G HN 0.799 nan 8.290 nan 0.000 0.538 92 I N 0.954 121.571 120.570 0.078 0.000 2.692 92 I HA 0.266 4.435 4.170 -0.001 0.000 0.284 92 I C 0.694 176.797 176.117 -0.024 0.000 1.159 92 I CA 0.276 61.601 61.300 0.042 0.000 1.423 92 I CB 0.546 38.554 38.000 0.013 0.000 1.380 92 I HN 0.309 nan 8.210 nan 0.000 0.580 93 K N 4.031 124.374 120.400 -0.095 0.000 2.426 93 K HA 0.369 4.689 4.320 -0.001 0.000 0.251 93 K C -1.132 175.385 176.600 -0.138 0.000 0.941 93 K CA -0.856 55.303 56.287 -0.213 0.000 0.808 93 K CB 2.123 34.316 32.500 -0.512 0.000 1.265 93 K HN 0.593 nan 8.250 nan 0.000 0.432 94 D N -0.296 120.033 120.400 -0.119 0.000 2.451 94 D HA 0.079 4.718 4.640 -0.001 0.000 0.259 94 D C 0.668 176.921 176.300 -0.078 0.000 1.201 94 D CA -0.279 53.674 54.000 -0.078 0.000 1.028 94 D CB 0.670 41.435 40.800 -0.059 0.000 1.095 94 D HN 0.475 nan 8.370 nan 0.000 0.539 95 E N -0.680 119.488 120.200 -0.053 0.000 2.118 95 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 95 E C 1.202 177.777 176.600 -0.041 0.000 0.992 95 E CA 1.290 57.664 56.400 -0.043 0.000 0.804 95 E CB -0.062 29.619 29.700 -0.031 0.000 0.741 95 E HN 0.442 nan 8.360 nan 0.000 0.458 96 D N 0.842 121.217 120.400 -0.041 0.000 2.104 96 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 96 D C 1.994 178.269 176.300 -0.041 0.000 0.994 96 D CA 1.194 55.173 54.000 -0.035 0.000 0.830 96 D CB -0.182 40.598 40.800 -0.033 0.000 0.959 96 D HN 0.265 nan 8.370 nan 0.000 0.452 97 Q N -0.195 119.562 119.800 -0.071 0.000 2.079 97 Q HA -0.009 4.331 4.340 -0.001 0.000 0.200 97 Q C 2.527 178.468 176.000 -0.099 0.000 0.974 97 Q CA 0.560 56.300 55.803 -0.104 0.000 0.840 97 Q CB 0.014 28.646 28.738 -0.176 0.000 0.898 97 Q HN 0.302 nan 8.270 nan 0.000 0.430 98 L N 0.500 121.660 121.223 -0.105 0.000 2.141 98 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 98 L C 2.479 179.387 176.870 0.063 0.000 1.094 98 L CA 0.999 55.813 54.840 -0.043 0.000 0.763 98 L CB -0.326 41.703 42.059 -0.049 0.000 0.908 98 L HN 0.321 nan 8.230 nan 0.000 0.437 99 E N 0.637 120.848 120.200 0.018 0.000 2.047 99 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 99 E C 2.246 178.866 176.600 0.032 0.000 0.987 99 E CA 1.120 57.532 56.400 0.019 0.000 0.799 99 E CB 0.033 29.730 29.700 -0.004 0.000 0.752 99 E HN 0.417 nan 8.360 nan 0.000 0.449 100 A N 0.824 123.663 122.820 0.031 0.000 1.908 100 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 100 A C 2.021 179.641 177.584 0.061 0.000 1.181 100 A CA 1.461 53.518 52.037 0.033 0.000 0.627 100 A CB -0.997 18.017 19.000 0.023 0.000 0.818 100 A HN 0.517 nan 8.150 nan 0.000 0.445 101 F N 0.419 120.343 119.950 -0.043 0.000 2.095 101 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 101 F C 1.959 177.767 175.800 0.015 0.000 1.104 101 F CA 1.834 59.828 58.000 -0.009 0.000 1.232 101 F CB -0.221 38.767 39.000 -0.019 0.000 0.987 101 F HN 0.144 nan 8.300 nan 0.000 0.475 102 L N -0.143 121.128 121.223 0.080 0.000 2.072 102 L HA -0.192 4.148 4.340 -0.001 0.000 0.205 102 L C 2.411 179.240 176.870 -0.068 0.000 1.079 102 L CA 1.361 56.198 54.840 -0.005 0.000 0.752 102 L CB -0.618 41.475 42.059 0.057 0.000 0.906 102 L HN 0.053 nan 8.230 nan 0.000 0.436 103 K N 0.132 120.506 120.400 -0.044 0.000 2.148 103 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 103 K C 2.101 178.658 176.600 -0.072 0.000 1.050 103 K CA 1.062 57.320 56.287 -0.048 0.000 0.942 103 K CB 0.015 32.497 32.500 -0.029 0.000 0.724 103 K HN 0.248 nan 8.250 nan 0.000 0.446 104 K N 0.589 120.928 120.400 -0.103 0.000 2.057 104 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 104 K C 2.019 178.527 176.600 -0.154 0.000 1.050 104 K CA 0.780 56.994 56.287 -0.122 0.000 0.935 104 K CB -0.084 32.334 32.500 -0.137 0.000 0.715 104 K HN -0.007 nan 8.250 nan 0.000 0.439 105 L N 1.309 122.396 121.223 -0.227 0.000 2.027 105 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 105 L C 1.835 178.638 176.870 -0.112 0.000 1.074 105 L CA 1.574 56.292 54.840 -0.202 0.000 0.745 105 L CB -0.242 41.654 42.059 -0.271 0.000 0.898 105 L HN 0.121 nan 8.230 nan 0.000 0.433 106 I N -0.860 119.656 120.570 -0.090 0.000 2.277 106 I HA 0.154 4.324 4.170 -0.001 0.000 0.243 106 I C 1.300 177.390 176.117 -0.045 0.000 1.094 106 I CA 0.720 61.986 61.300 -0.056 0.000 1.393 106 I CB -0.545 37.429 38.000 -0.044 0.000 1.078 106 I HN 0.451 nan 8.210 nan 0.000 0.417 107 G N 0.000 108.772 108.800 -0.047 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 107 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925