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_E 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 0.000 175.289 175.328 -0.065 0.000 0.993 -2 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 -2 H CB 0.000 29.726 29.762 -0.061 0.000 1.292 -1 G N 0.046 108.857 108.800 0.019 0.000 2.446 -1 G HA2 0.065 4.023 3.960 -0.004 0.000 0.200 -1 G HA3 0.065 4.023 3.960 -0.004 0.000 0.200 -1 G C 0.176 175.099 174.900 0.039 0.000 1.707 -1 G CA 0.355 45.465 45.100 0.018 0.000 0.697 -1 G HN 0.183 nan 8.290 nan 0.000 0.675 0 S N 0.565 116.296 115.700 0.051 0.000 2.565 0 S HA 0.367 4.835 4.470 -0.004 0.000 0.276 0 S C 1.694 176.421 174.600 0.212 0.000 1.326 0 S CA 0.548 58.819 58.200 0.117 0.000 1.045 0 S CB 1.143 64.427 63.200 0.141 0.000 0.918 0 S HN 0.609 nan 8.310 nan 0.000 0.505 1 T N 1.014 115.679 114.554 0.185 0.000 3.113 1 T HA 0.121 4.468 4.350 -0.004 0.000 0.256 1 T C 0.760 175.542 174.700 0.138 0.000 1.131 1 T CA 0.401 62.623 62.100 0.204 0.000 1.074 1 T CB -0.142 68.793 68.868 0.112 0.000 0.944 1 T HN 0.501 nan 8.240 nan 0.000 0.516 2 T N 1.781 116.404 114.554 0.114 0.000 2.824 2 T HA 0.634 4.982 4.350 -0.004 0.000 0.282 2 T C -1.603 173.121 174.700 0.041 0.000 0.993 2 T CA -0.994 61.046 62.100 -0.101 0.000 0.967 2 T CB 0.548 69.366 68.868 -0.084 0.000 0.960 2 T HN 0.381 nan 8.240 nan 0.000 0.441 3 F N 1.688 121.601 119.950 -0.063 0.000 2.703 3 F HA 0.568 5.093 4.527 -0.004 0.000 0.308 3 F C -0.873 174.887 175.800 -0.067 0.000 1.126 3 F CA -1.443 56.522 58.000 -0.059 0.000 0.959 3 F CB 0.747 39.711 39.000 -0.059 0.000 1.297 3 F HN 0.258 nan 8.300 nan 0.000 0.441 4 N N 2.512 121.318 118.700 0.176 0.000 2.472 4 N HA 0.303 5.041 4.740 -0.004 0.000 0.277 4 N C -0.435 175.174 175.510 0.166 0.000 1.081 4 N CA -0.350 52.763 53.050 0.106 0.000 0.973 4 N CB 1.613 40.150 38.487 0.084 0.000 1.105 4 N HN 0.481 nan 8.380 nan 0.000 0.470 5 I N 2.691 123.310 120.570 0.082 0.000 2.598 5 I HA -0.053 4.114 4.170 -0.004 0.000 0.284 5 I C 1.706 177.774 176.117 -0.081 0.000 1.140 5 I CA 0.301 61.619 61.300 0.029 0.000 1.420 5 I CB 0.734 38.733 38.000 -0.000 0.000 1.387 5 I HN 0.359 nan 8.210 nan 0.000 0.553 6 Q N 3.930 123.744 119.800 0.023 0.000 2.250 6 Q HA 0.024 4.361 4.340 -0.004 0.000 0.200 6 Q C -0.110 176.073 176.000 0.305 0.000 0.941 6 Q CA 0.804 56.678 55.803 0.117 0.000 0.872 6 Q CB 0.403 29.193 28.738 0.087 0.000 0.965 6 Q HN 0.878 nan 8.270 nan 0.000 0.480 7 D N -3.591 116.974 120.400 0.275 0.000 2.738 7 D HA 0.182 4.819 4.640 -0.004 0.000 0.308 7 D C 0.828 177.277 176.300 0.249 0.000 1.311 7 D CA -0.034 54.182 54.000 0.360 0.000 0.799 7 D CB -0.304 40.615 40.800 0.199 0.000 1.332 7 D HN -0.082 nan 8.370 nan 0.000 0.441 8 G N -0.337 108.591 108.800 0.214 0.000 2.545 8 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.217 8 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.217 8 G C -0.882 174.126 174.900 0.180 0.000 1.218 8 G CA 1.623 46.827 45.100 0.174 0.000 0.787 8 G HN 0.527 nan 8.290 nan 0.000 0.571 9 P HA -0.079 nan 4.420 nan 0.000 0.216 9 P C 1.217 178.569 177.300 0.087 0.000 1.150 9 P CA 1.577 64.735 63.100 0.098 0.000 0.843 9 P CB -0.028 31.709 31.700 0.062 0.000 0.787 10 D N -1.585 118.868 120.400 0.088 0.000 2.117 10 D HA -0.188 4.450 4.640 -0.004 0.000 0.197 10 D C 1.682 178.020 176.300 0.063 0.000 0.987 10 D CA 0.917 54.940 54.000 0.039 0.000 0.829 10 D CB -0.770 40.053 40.800 0.039 0.000 0.961 10 D HN 0.032 nan 8.370 nan 0.000 0.460 11 F N 0.761 120.713 119.950 0.002 0.000 2.113 11 F HA -0.127 4.398 4.527 -0.003 0.000 0.297 11 F C 2.405 178.218 175.800 0.022 0.000 1.103 11 F CA 1.461 59.467 58.000 0.009 0.000 1.248 11 F CB -0.473 38.539 39.000 0.019 0.000 0.999 11 F HN -0.078 nan 8.300 nan 0.000 0.475 12 Q N 0.560 120.523 119.800 0.271 0.000 2.152 12 Q HA -0.260 4.078 4.340 -0.004 0.000 0.206 12 Q C 1.787 177.796 176.000 0.014 0.000 0.985 12 Q CA 2.332 58.230 55.803 0.159 0.000 0.863 12 Q CB -0.525 28.297 28.738 0.141 0.000 0.904 12 Q HN 0.562 nan 8.270 nan 0.000 0.422 13 D N -0.885 119.500 120.400 -0.025 0.000 2.106 13 D HA -0.070 4.567 4.640 -0.004 0.000 0.203 13 D C 1.506 177.715 176.300 -0.151 0.000 0.977 13 D CA 1.185 55.136 54.000 -0.083 0.000 0.844 13 D CB 0.046 40.788 40.800 -0.097 0.000 1.002 13 D HN 0.179 nan 8.370 nan 0.000 0.461 14 R N -0.639 119.746 120.500 -0.193 0.000 2.280 14 R HA 0.154 4.492 4.340 -0.004 0.000 0.195 14 R C 1.516 177.718 176.300 -0.163 0.000 0.935 14 R CA 0.177 56.139 56.100 -0.230 0.000 1.033 14 R CB 0.809 30.878 30.300 -0.385 0.000 0.964 14 R HN 0.184 nan 8.270 nan 0.000 0.489 15 V N -0.979 118.754 119.914 -0.301 0.000 2.870 15 V HA -0.044 4.073 4.120 -0.004 0.000 0.232 15 V C 2.008 177.935 176.094 -0.278 0.000 1.161 15 V CA 0.479 62.517 62.300 -0.436 0.000 1.204 15 V CB -0.085 31.061 31.823 -1.128 0.000 1.003 15 V HN -0.092 nan 8.190 nan 0.000 0.499 16 V N 1.282 121.062 119.914 -0.224 0.000 2.332 16 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 16 V C 1.467 177.549 176.094 -0.020 0.000 1.055 16 V CA 2.474 64.760 62.300 -0.024 0.000 1.038 16 V CB -0.933 30.957 31.823 0.112 0.000 0.651 16 V HN 0.638 nan 8.190 nan 0.000 0.450 17 N N -0.432 118.243 118.700 -0.041 0.000 2.295 17 N HA 0.097 4.834 4.740 -0.004 0.000 0.221 17 N C 0.321 175.807 175.510 -0.039 0.000 1.129 17 N CA -0.164 52.870 53.050 -0.026 0.000 0.836 17 N CB 0.392 38.867 38.487 -0.020 0.000 1.040 17 N HN 0.258 nan 8.380 nan 0.000 0.494 18 S N 1.485 117.153 115.700 -0.053 0.000 2.564 18 S HA -0.025 4.443 4.470 -0.004 0.000 0.278 18 S C 1.412 176.009 174.600 -0.006 0.000 1.333 18 S CA -0.507 57.670 58.200 -0.040 0.000 1.048 18 S CB 0.679 63.854 63.200 -0.042 0.000 0.900 18 S HN 0.353 nan 8.310 nan 0.000 0.505 19 E N 3.113 123.325 120.200 0.020 0.000 2.442 19 E HA 0.010 4.358 4.350 -0.004 0.000 0.195 19 E C 0.631 177.244 176.600 0.021 0.000 1.030 19 E CA 0.275 56.693 56.400 0.030 0.000 0.869 19 E CB -0.184 29.551 29.700 0.058 0.000 0.857 19 E HN 0.452 nan 8.360 nan 0.000 0.505 20 T N 2.279 116.844 114.554 0.019 0.000 2.918 20 T HA 0.397 4.745 4.350 -0.004 0.000 0.286 20 T C -2.736 171.959 174.700 -0.008 0.000 1.026 20 T CA -2.409 59.696 62.100 0.009 0.000 1.031 20 T CB 1.602 70.484 68.868 0.024 0.000 1.046 20 T HN -0.110 nan 8.240 nan 0.000 0.479 21 P HA 0.174 nan 4.420 nan 0.000 0.267 21 P C -1.125 176.150 177.300 -0.043 0.000 1.201 21 P CA -0.091 62.986 63.100 -0.039 0.000 0.775 21 P CB 0.348 32.013 31.700 -0.059 0.000 0.854 22 V N 2.454 122.335 119.914 -0.054 0.000 2.735 22 V HA 0.293 4.410 4.120 -0.004 0.000 0.310 22 V C 0.124 176.179 176.094 -0.066 0.000 1.061 22 V CA -0.853 61.403 62.300 -0.074 0.000 0.913 22 V CB 2.440 34.200 31.823 -0.105 0.000 1.005 22 V HN 0.226 nan 8.190 nan 0.000 0.428 23 V N 4.418 124.289 119.914 -0.072 0.000 2.347 23 V HA 0.407 4.525 4.120 -0.004 0.000 0.280 23 V C -0.138 175.878 176.094 -0.131 0.000 1.021 23 V CA -0.477 61.817 62.300 -0.010 0.000 0.847 23 V CB 1.786 33.658 31.823 0.081 0.000 0.990 23 V HN 0.675 nan 8.190 nan 0.000 0.444 24 V N 5.232 125.064 119.914 -0.137 0.000 2.370 24 V HA 0.543 4.661 4.120 -0.004 0.000 0.279 24 V C -0.547 175.370 176.094 -0.296 0.000 1.029 24 V CA -0.300 61.834 62.300 -0.276 0.000 0.870 24 V CB 1.771 33.397 31.823 -0.330 0.000 0.984 24 V HN 0.967 nan 8.190 nan 0.000 0.451 25 D N 6.497 126.695 120.400 -0.336 0.000 2.427 25 D HA 0.329 4.967 4.640 -0.004 0.000 0.226 25 D C -0.762 175.397 176.300 -0.236 0.000 1.076 25 D CA -0.264 53.603 54.000 -0.222 0.000 0.849 25 D CB 0.481 41.173 40.800 -0.180 0.000 1.052 25 D HN 0.376 nan 8.370 nan 0.000 0.515 26 F N 3.975 123.900 119.950 -0.042 0.000 2.445 26 F HA 0.354 4.879 4.527 -0.003 0.000 0.359 26 F C 0.834 176.610 175.800 -0.041 0.000 1.101 26 F CA -0.147 57.827 58.000 -0.043 0.000 1.177 26 F CB 0.506 39.465 39.000 -0.068 0.000 1.110 26 F HN 0.465 nan 8.300 nan 0.000 0.522 27 H N 0.842 119.891 119.070 -0.036 0.000 2.960 27 H HA 0.941 5.495 4.556 -0.004 0.000 0.323 27 H C -1.634 173.531 175.328 -0.271 0.000 1.326 27 H CA -1.373 54.573 56.048 -0.171 0.000 1.124 27 H CB 1.562 31.227 29.762 -0.163 0.000 1.853 27 H HN 0.715 nan 8.280 nan 0.000 0.536 28 A N 0.514 123.024 122.820 -0.517 0.000 2.601 28 A HA 0.311 4.629 4.320 -0.004 0.000 0.291 28 A C -0.192 177.101 177.584 -0.485 0.000 1.075 28 A CA -0.787 50.845 52.037 -0.676 0.000 0.671 28 A CB 1.422 19.688 19.000 -1.223 0.000 1.277 28 A HN 0.768 nan 8.150 nan 0.000 0.417 29 Q N 0.574 120.204 119.800 -0.284 0.000 2.181 29 Q HA -0.149 4.188 4.340 -0.004 0.000 0.205 29 Q C 1.421 177.400 176.000 -0.035 0.000 0.980 29 Q CA 2.529 58.283 55.803 -0.082 0.000 0.862 29 Q CB -0.250 28.510 28.738 0.038 0.000 0.905 29 Q HN 0.876 nan 8.270 nan 0.000 0.429 30 W N -1.192 120.132 121.300 0.041 0.000 3.047 30 W HA 0.257 4.915 4.660 -0.003 0.000 0.250 30 W C -0.005 176.535 176.519 0.035 0.000 1.314 30 W CA -0.649 56.715 57.345 0.031 0.000 1.540 30 W CB -0.668 28.804 29.460 0.020 0.000 1.127 30 W HN 0.067 nan 8.180 nan 0.000 0.679 31 C N 3.816 123.013 119.300 -0.172 0.000 2.227 31 C HA 0.594 5.052 4.460 -0.004 0.000 0.333 31 C C 2.012 176.988 174.990 -0.023 0.000 1.145 31 C CA 0.443 59.393 59.018 -0.114 0.000 1.643 31 C CB -0.278 27.257 27.740 -0.341 0.000 2.185 31 C HN 0.432 nan 8.230 nan 0.000 0.497 32 G N 6.309 115.138 108.800 0.048 0.000 2.394 32 G HA2 -0.010 3.948 3.960 -0.004 0.000 0.214 32 G HA3 -0.010 3.948 3.960 -0.004 0.000 0.214 32 G C -0.354 174.557 174.900 0.019 0.000 1.176 32 G CA 0.733 45.855 45.100 0.035 0.000 0.786 32 G HN 0.634 nan 8.290 nan 0.000 0.533 33 P HA -0.118 nan 4.420 nan 0.000 0.217 33 P C 1.775 179.078 177.300 0.005 0.000 1.148 33 P CA 1.062 64.174 63.100 0.019 0.000 0.834 33 P CB -0.364 31.355 31.700 0.032 0.000 0.783 34 C N 0.076 119.370 119.300 -0.011 0.000 2.403 34 C HA -0.128 4.329 4.460 -0.004 0.000 0.277 34 C C 2.497 177.461 174.990 -0.044 0.000 1.248 34 C CA 0.716 59.715 59.018 -0.031 0.000 1.762 34 C CB -1.465 26.251 27.740 -0.040 0.000 2.014 34 C HN 0.301 nan 8.230 nan 0.000 0.486 35 K N 0.231 120.612 120.400 -0.030 0.000 2.288 35 K HA 0.010 4.327 4.320 -0.004 0.000 0.201 35 K C 1.551 178.134 176.600 -0.029 0.000 1.048 35 K CA 1.047 57.314 56.287 -0.033 0.000 0.956 35 K CB -0.124 32.367 32.500 -0.015 0.000 0.746 35 K HN 0.525 nan 8.250 nan 0.000 0.461 36 I N 0.279 120.838 120.570 -0.019 0.000 2.270 36 I HA -0.191 3.977 4.170 -0.004 0.000 0.239 36 I C 2.213 178.319 176.117 -0.019 0.000 1.080 36 I CA 0.539 61.830 61.300 -0.016 0.000 1.383 36 I CB -0.433 37.563 38.000 -0.007 0.000 1.097 36 I HN -0.050 nan 8.210 nan 0.000 0.420 37 L N 1.154 122.370 121.223 -0.012 0.000 2.083 37 L HA -0.037 4.301 4.340 -0.004 0.000 0.209 37 L C 2.315 179.170 176.870 -0.026 0.000 1.083 37 L CA 2.099 56.938 54.840 -0.003 0.000 0.752 37 L CB -1.189 40.889 42.059 0.031 0.000 0.899 37 L HN 0.267 nan 8.230 nan 0.000 0.433 38 G N -0.100 108.662 108.800 -0.063 0.000 2.628 38 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.217 38 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.217 38 G C -0.553 174.287 174.900 -0.099 0.000 1.240 38 G CA 1.098 46.127 45.100 -0.118 0.000 0.792 38 G HN 0.386 nan 8.290 nan 0.000 0.593 39 P HA -0.099 nan 4.420 nan 0.000 0.216 39 P C 1.910 179.185 177.300 -0.042 0.000 1.153 39 P CA 1.322 64.386 63.100 -0.060 0.000 0.858 39 P CB -0.107 31.564 31.700 -0.047 0.000 0.789 40 R N -0.683 119.798 120.500 -0.032 0.000 2.073 40 R HA -0.126 4.212 4.340 -0.004 0.000 0.234 40 R C 2.054 178.347 176.300 -0.013 0.000 1.134 40 R CA 1.257 57.345 56.100 -0.020 0.000 0.952 40 R CB -0.982 29.309 30.300 -0.014 0.000 0.850 40 R HN 0.100 nan 8.270 nan 0.000 0.433 41 L N 1.277 122.494 121.223 -0.010 0.000 2.240 41 L HA -0.029 4.309 4.340 -0.004 0.000 0.211 41 L C 1.603 178.460 176.870 -0.022 0.000 1.106 41 L CA 1.664 56.509 54.840 0.008 0.000 0.793 41 L CB -0.219 41.855 42.059 0.026 0.000 0.927 41 L HN 0.169 nan 8.230 nan 0.000 0.446 42 E N -0.764 119.406 120.200 -0.050 0.000 2.072 42 E HA -0.189 4.159 4.350 -0.004 0.000 0.191 42 E C 2.032 178.608 176.600 -0.040 0.000 0.985 42 E CA 0.866 57.228 56.400 -0.063 0.000 0.801 42 E CB 0.046 29.701 29.700 -0.074 0.000 0.750 42 E HN 0.427 nan 8.360 nan 0.000 0.452 43 K N 0.256 120.638 120.400 -0.030 0.000 2.057 43 K HA -0.102 4.216 4.320 -0.004 0.000 0.207 43 K C 2.188 178.771 176.600 -0.027 0.000 1.049 43 K CA 1.108 57.382 56.287 -0.023 0.000 0.931 43 K CB -0.105 32.384 32.500 -0.019 0.000 0.714 43 K HN 0.170 nan 8.250 nan 0.000 0.440 44 M N 0.431 120.017 119.600 -0.024 0.000 2.086 44 M HA -0.177 4.300 4.480 -0.004 0.000 0.261 44 M C 2.291 178.567 176.300 -0.040 0.000 1.067 44 M CA 1.400 56.684 55.300 -0.026 0.000 1.116 44 M CB -0.368 32.230 32.600 -0.002 0.000 1.348 44 M HN -0.084 nan 8.290 nan 0.000 0.407 45 V N 0.475 120.370 119.914 -0.032 0.000 2.343 45 V HA -0.267 3.850 4.120 -0.004 0.000 0.247 45 V C 2.640 178.708 176.094 -0.042 0.000 1.051 45 V CA 2.033 64.310 62.300 -0.040 0.000 1.036 45 V CB -1.234 30.560 31.823 -0.047 0.000 0.654 45 V HN 0.533 nan 8.190 nan 0.000 0.451 46 A N -0.380 122.422 122.820 -0.030 0.000 1.933 46 A HA -0.241 4.076 4.320 -0.004 0.000 0.218 46 A C 2.244 179.801 177.584 -0.045 0.000 1.175 46 A CA 1.896 53.937 52.037 0.007 0.000 0.628 46 A CB -0.446 18.568 19.000 0.023 0.000 0.814 46 A HN 0.544 nan 8.150 nan 0.000 0.444 47 K N -0.469 119.851 120.400 -0.134 0.000 2.362 47 K HA -0.062 4.256 4.320 -0.004 0.000 0.200 47 K C 1.677 177.957 176.600 -0.534 0.000 1.046 47 K CA 0.808 56.901 56.287 -0.323 0.000 0.952 47 K CB 0.018 32.410 32.500 -0.181 0.000 0.753 47 K HN 0.412 nan 8.250 nan 0.000 0.466 48 Q N -0.002 119.622 119.800 -0.293 0.000 2.472 48 Q HA -0.041 4.297 4.340 -0.004 0.000 0.208 48 Q C -0.508 175.414 176.000 -0.130 0.000 0.958 48 Q CA 0.529 56.207 55.803 -0.207 0.000 0.932 48 Q CB -0.138 28.542 28.738 -0.096 0.000 1.007 48 Q HN 0.496 nan 8.270 nan 0.000 0.508 49 H N -0.481 118.591 119.070 0.003 0.000 2.506 49 H HA -0.239 4.315 4.556 -0.004 0.000 0.323 49 H C 1.060 176.395 175.328 0.011 0.000 1.076 49 H CA 0.041 56.094 56.048 0.008 0.000 1.108 49 H CB -1.454 28.310 29.762 0.004 0.000 1.569 49 H HN 0.561 nan 8.280 nan 0.000 0.399 50 G N -0.461 108.405 108.800 0.110 0.000 2.194 50 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.236 50 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.236 50 G C 1.062 175.990 174.900 0.045 0.000 0.987 50 G CA 0.381 45.528 45.100 0.078 0.000 0.635 50 G HN 0.503 nan 8.290 nan 0.000 0.520 51 K N -0.532 119.882 120.400 0.023 0.000 2.365 51 K HA 0.436 4.753 4.320 -0.004 0.000 0.199 51 K C 0.846 177.439 176.600 -0.012 0.000 1.045 51 K CA 1.236 57.523 56.287 0.001 0.000 0.962 51 K CB 0.552 33.043 32.500 -0.014 0.000 0.759 51 K HN 0.484 nan 8.250 nan 0.000 0.469 52 V N -0.381 119.527 119.914 -0.011 0.000 3.188 52 V HA 0.445 4.563 4.120 -0.004 0.000 0.305 52 V C -1.663 174.429 176.094 -0.004 0.000 1.232 52 V CA -0.895 61.392 62.300 -0.022 0.000 1.043 52 V CB 2.406 34.199 31.823 -0.051 0.000 1.068 52 V HN -0.285 nan 8.190 nan 0.000 0.439 53 V N 4.272 124.176 119.914 -0.016 0.000 2.962 53 V HA 0.606 4.723 4.120 -0.004 0.000 0.313 53 V C -0.489 175.509 176.094 -0.160 0.000 1.099 53 V CA -0.611 61.678 62.300 -0.019 0.000 0.971 53 V CB 2.045 33.939 31.823 0.118 0.000 1.028 53 V HN 0.924 nan 8.190 nan 0.000 0.430 54 M N 3.832 123.228 119.600 -0.340 0.000 2.125 54 M HA 0.764 5.242 4.480 -0.004 0.000 0.321 54 M C -0.575 175.172 176.300 -0.923 0.000 0.983 54 M CA -0.551 54.472 55.300 -0.461 0.000 0.934 54 M CB 1.260 33.671 32.600 -0.315 0.000 1.542 54 M HN 0.742 nan 8.290 nan 0.000 0.424 55 A N 6.001 128.374 122.820 -0.746 0.000 2.256 55 A HA 0.534 4.852 4.320 -0.004 0.000 0.317 55 A C -0.844 176.479 177.584 -0.434 0.000 1.318 55 A CA -0.682 50.908 52.037 -0.746 0.000 0.894 55 A CB 0.391 19.161 19.000 -0.383 0.000 1.165 55 A HN 0.847 nan 8.150 nan 0.000 0.525 56 K N 1.702 121.900 120.400 -0.337 0.000 2.227 56 K HA 0.525 4.842 4.320 -0.004 0.000 0.280 56 K C -1.048 175.504 176.600 -0.081 0.000 1.041 56 K CA -0.444 55.738 56.287 -0.175 0.000 0.905 56 K CB 1.914 34.315 32.500 -0.165 0.000 1.068 56 K HN 0.363 nan 8.250 nan 0.000 0.470 57 V N 2.939 122.778 119.914 -0.125 0.000 2.376 57 V HA 0.064 4.181 4.120 -0.004 0.000 0.287 57 V C -0.302 175.642 176.094 -0.251 0.000 1.015 57 V CA -0.931 61.242 62.300 -0.212 0.000 0.834 57 V CB 1.416 33.019 31.823 -0.366 0.000 1.001 57 V HN 0.770 nan 8.190 nan 0.000 0.428 58 D N 4.501 124.731 120.400 -0.284 0.000 2.339 58 D HA 0.166 4.804 4.640 -0.004 0.000 0.256 58 D C 1.177 177.421 176.300 -0.094 0.000 1.214 58 D CA -0.262 53.466 54.000 -0.453 0.000 0.877 58 D CB 1.517 42.190 40.800 -0.212 0.000 1.111 58 D HN 0.664 nan 8.370 nan 0.000 0.478 59 I N 0.828 121.334 120.570 -0.107 0.000 3.251 59 I HA -0.023 4.144 4.170 -0.004 0.000 0.277 59 I C 0.801 176.980 176.117 0.104 0.000 1.268 59 I CA 0.165 61.509 61.300 0.073 0.000 1.449 59 I CB 0.140 38.196 38.000 0.093 0.000 1.083 59 I HN 0.044 nan 8.210 nan 0.000 0.464 60 D N 1.972 122.425 120.400 0.087 0.000 2.137 60 D HA -0.125 4.513 4.640 -0.004 0.000 0.202 60 D C 1.539 177.881 176.300 0.070 0.000 0.970 60 D CA 1.221 55.297 54.000 0.127 0.000 0.837 60 D CB -0.153 40.747 40.800 0.167 0.000 0.981 60 D HN 0.434 nan 8.370 nan 0.000 0.475 61 D N -0.431 120.013 120.400 0.074 0.000 2.289 61 D HA -0.024 4.613 4.640 -0.004 0.000 0.207 61 D C 0.474 176.636 176.300 -0.230 0.000 0.966 61 D CA 0.698 54.697 54.000 -0.002 0.000 0.868 61 D CB 0.138 41.024 40.800 0.143 0.000 0.943 61 D HN 0.428 nan 8.370 nan 0.000 0.514 62 H N -0.052 119.030 119.070 0.021 0.000 2.439 62 H HA 0.205 4.759 4.556 -0.004 0.000 0.230 62 H C 0.506 175.857 175.328 0.038 0.000 1.420 62 H CA -0.021 56.044 56.048 0.027 0.000 1.305 62 H CB 0.503 30.282 29.762 0.029 0.000 1.667 62 H HN -0.126 nan 8.280 nan 0.000 0.515 63 T N 0.453 115.054 114.554 0.078 0.000 2.867 63 T HA -0.160 4.187 4.350 -0.004 0.000 0.268 63 T C 1.864 176.594 174.700 0.050 0.000 1.057 63 T CA 1.578 63.720 62.100 0.069 0.000 1.136 63 T CB 0.013 68.908 68.868 0.044 0.000 0.874 63 T HN 0.608 nan 8.240 nan 0.000 0.466 64 D N 2.022 122.444 120.400 0.036 0.000 2.149 64 D HA -0.147 4.490 4.640 -0.004 0.000 0.194 64 D C 1.835 178.151 176.300 0.026 0.000 1.001 64 D CA 1.023 55.035 54.000 0.021 0.000 0.849 64 D CB -0.767 40.041 40.800 0.013 0.000 0.939 64 D HN 0.233 nan 8.370 nan 0.000 0.449 65 L N 0.736 121.997 121.223 0.064 0.000 2.093 65 L HA 0.106 4.444 4.340 -0.004 0.000 0.208 65 L C 2.742 179.683 176.870 0.118 0.000 1.085 65 L CA 1.304 56.193 54.840 0.083 0.000 0.755 65 L CB -1.376 40.697 42.059 0.024 0.000 0.904 65 L HN 0.191 nan 8.230 nan 0.000 0.435 66 A N -0.405 122.456 122.820 0.067 0.000 1.902 66 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 66 A C 2.355 179.866 177.584 -0.120 0.000 1.181 66 A CA 1.757 53.731 52.037 -0.105 0.000 0.623 66 A CB -0.635 18.354 19.000 -0.017 0.000 0.818 66 A HN 0.354 nan 8.150 nan 0.000 0.443 67 I N -0.812 119.727 120.570 -0.052 0.000 2.202 67 I HA -0.231 3.937 4.170 -0.004 0.000 0.242 67 I C 2.576 178.641 176.117 -0.087 0.000 1.091 67 I CA 1.693 62.957 61.300 -0.061 0.000 1.368 67 I CB -0.329 37.648 38.000 -0.037 0.000 1.058 67 I HN 0.550 nan 8.210 nan 0.000 0.410 68 E N 0.676 120.826 120.200 -0.084 0.000 2.118 68 E HA -0.252 4.096 4.350 -0.004 0.000 0.195 68 E C 1.379 177.773 176.600 -0.343 0.000 0.992 68 E CA 1.604 57.898 56.400 -0.177 0.000 0.804 68 E CB -0.017 29.582 29.700 -0.168 0.000 0.741 68 E HN 0.543 nan 8.360 nan 0.000 0.458 69 Y N 0.266 120.476 120.300 -0.150 0.000 2.524 69 Y HA 0.224 4.772 4.550 -0.004 0.000 0.266 69 Y C -0.264 175.498 175.900 -0.230 0.000 1.180 69 Y CA 0.318 58.322 58.100 -0.159 0.000 1.244 69 Y CB 0.547 38.925 38.460 -0.138 0.000 1.125 69 Y HN 0.028 nan 8.280 nan 0.000 0.524 70 E N -1.049 119.072 120.200 -0.131 0.000 2.442 70 E HA -0.161 4.187 4.350 -0.004 0.000 0.256 70 E C -0.669 175.850 176.600 -0.134 0.000 1.095 70 E CA 0.035 56.367 56.400 -0.113 0.000 0.747 70 E CB -1.751 27.904 29.700 -0.075 0.000 1.310 70 E HN 0.029 nan 8.360 nan 0.000 0.396 71 V N 1.596 121.380 119.914 -0.217 0.000 2.540 71 V HA -0.037 4.080 4.120 -0.004 0.000 0.297 71 V C 1.561 177.603 176.094 -0.086 0.000 1.024 71 V CA 1.421 63.599 62.300 -0.204 0.000 1.105 71 V CB 1.320 32.968 31.823 -0.292 0.000 0.938 71 V HN 0.534 nan 8.190 nan 0.000 0.482 72 S N 2.841 118.512 115.700 -0.047 0.000 2.520 72 S HA 0.641 5.109 4.470 -0.004 0.000 0.219 72 S C 0.387 175.003 174.600 0.027 0.000 1.028 72 S CA 0.326 58.521 58.200 -0.008 0.000 0.921 72 S CB 0.642 63.837 63.200 -0.008 0.000 0.844 72 S HN 1.267 nan 8.310 nan 0.000 0.495 73 A N 0.774 123.612 122.820 0.031 0.000 2.564 73 A HA 0.732 5.049 4.320 -0.004 0.000 0.291 73 A C -1.129 176.488 177.584 0.056 0.000 1.102 73 A CA -0.331 51.753 52.037 0.078 0.000 0.660 73 A CB 0.958 20.000 19.000 0.069 0.000 1.283 73 A HN 1.113 nan 8.150 nan 0.000 0.430 74 V N -1.582 118.377 119.914 0.074 0.000 2.823 74 V HA 0.905 5.023 4.120 -0.004 0.000 0.312 74 V C -2.846 173.256 176.094 0.014 0.000 1.072 74 V CA -2.212 60.091 62.300 0.006 0.000 0.937 74 V CB 1.641 33.399 31.823 -0.108 0.000 1.013 74 V HN 0.805 nan 8.190 nan 0.000 0.430 75 P HA 0.365 nan 4.420 nan 0.000 0.275 75 P C -0.426 176.861 177.300 -0.020 0.000 1.228 75 P CA 0.191 63.290 63.100 -0.002 0.000 0.786 75 P CB 1.120 32.820 31.700 0.000 0.000 0.927 76 T N 1.326 115.875 114.554 -0.008 0.000 2.824 76 T HA 0.404 4.751 4.350 -0.004 0.000 0.282 76 T C -0.570 174.062 174.700 -0.113 0.000 0.993 76 T CA -0.399 61.657 62.100 -0.074 0.000 0.967 76 T CB 1.079 69.937 68.868 -0.018 0.000 0.960 76 T HN 0.092 nan 8.240 nan 0.000 0.441 77 V N 4.989 124.622 119.914 -0.469 0.000 2.444 77 V HA 0.506 4.623 4.120 -0.004 0.000 0.294 77 V C -0.462 175.432 176.094 -0.334 0.000 1.022 77 V CA -0.824 61.151 62.300 -0.541 0.000 0.850 77 V CB 1.505 32.699 31.823 -1.048 0.000 0.992 77 V HN 0.706 nan 8.190 nan 0.000 0.426 78 L N 3.940 125.139 121.223 -0.040 0.000 2.325 78 L HA 0.828 5.166 4.340 -0.004 0.000 0.278 78 L C 0.389 177.346 176.870 0.145 0.000 1.023 78 L CA -0.616 54.274 54.840 0.084 0.000 0.811 78 L CB 1.839 43.993 42.059 0.157 0.000 1.249 78 L HN 0.711 nan 8.230 nan 0.000 0.431 79 A N 4.705 127.662 122.820 0.228 0.000 2.290 79 A HA 0.813 5.131 4.320 -0.004 0.000 0.310 79 A C -0.392 177.244 177.584 0.087 0.000 1.202 79 A CA -0.449 51.683 52.037 0.158 0.000 0.837 79 A CB 0.813 19.891 19.000 0.130 0.000 1.139 79 A HN 0.766 nan 8.150 nan 0.000 0.509 80 M N 1.732 121.352 119.600 0.034 0.000 2.602 80 M HA 0.557 5.034 4.480 -0.004 0.000 0.312 80 M C -0.385 175.918 176.300 0.005 0.000 1.181 80 M CA -0.391 54.928 55.300 0.032 0.000 0.910 80 M CB 2.570 35.179 32.600 0.016 0.000 1.723 80 M HN 0.709 nan 8.290 nan 0.000 0.459 81 K N 1.167 121.578 120.400 0.018 0.000 2.543 81 K HA 0.307 4.625 4.320 -0.004 0.000 0.255 81 K C -0.876 175.737 176.600 0.021 0.000 0.934 81 K CA -0.482 55.809 56.287 0.007 0.000 0.810 81 K CB 1.265 33.765 32.500 0.001 0.000 1.315 81 K HN 0.844 nan 8.250 nan 0.000 0.433 82 N N 1.830 120.539 118.700 0.015 0.000 2.696 82 N HA -0.250 4.488 4.740 -0.004 0.000 0.249 82 N C 0.501 176.035 175.510 0.040 0.000 1.090 82 N CA 1.648 54.712 53.050 0.023 0.000 0.716 82 N CB -1.059 37.443 38.487 0.024 0.000 1.020 82 N HN 1.088 nan 8.380 nan 0.000 0.548 83 G N -1.367 107.460 108.800 0.046 0.000 2.175 83 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.244 83 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.244 83 G C -0.402 174.573 174.900 0.125 0.000 0.982 83 G CA 0.482 45.631 45.100 0.081 0.000 0.641 83 G HN 0.482 nan 8.290 nan 0.000 0.527 84 D N 0.078 120.538 120.400 0.101 0.000 2.198 84 D HA 0.533 5.171 4.640 -0.004 0.000 0.247 84 D C 0.496 176.875 176.300 0.131 0.000 1.010 84 D CA -0.406 53.666 54.000 0.120 0.000 0.880 84 D CB 2.064 42.914 40.800 0.083 0.000 1.209 84 D HN 0.078 nan 8.370 nan 0.000 0.451 85 V N 1.976 121.990 119.914 0.167 0.000 2.508 85 V HA 0.035 4.153 4.120 -0.004 0.000 0.281 85 V C 1.488 177.651 176.094 0.115 0.000 1.041 85 V CA -0.075 62.321 62.300 0.161 0.000 1.016 85 V CB 1.150 33.095 31.823 0.204 0.000 0.984 85 V HN 0.507 nan 8.190 nan 0.000 0.478 86 V N 0.099 120.074 119.914 0.101 0.000 3.605 86 V HA 0.499 4.617 4.120 -0.004 0.000 0.284 86 V C 0.219 176.376 176.094 0.105 0.000 1.386 86 V CA 0.388 62.738 62.300 0.083 0.000 1.053 86 V CB 0.490 32.346 31.823 0.053 0.000 0.857 86 V HN 0.788 nan 8.190 nan 0.000 0.436 87 D N -0.048 120.439 120.400 0.145 0.000 2.694 87 D HA 0.530 5.168 4.640 -0.004 0.000 0.260 87 D C -1.464 174.965 176.300 0.216 0.000 1.250 87 D CA -0.387 53.735 54.000 0.203 0.000 0.763 87 D CB 2.522 43.485 40.800 0.272 0.000 1.311 87 D HN 0.335 nan 8.370 nan 0.000 0.420 88 K N 1.185 121.712 120.400 0.210 0.000 2.561 88 K HA 0.583 4.900 4.320 -0.004 0.000 0.254 88 K C -1.868 174.813 176.600 0.135 0.000 0.942 88 K CA -0.747 55.603 56.287 0.106 0.000 0.818 88 K CB 0.987 33.536 32.500 0.081 0.000 1.306 88 K HN 0.313 nan 8.250 nan 0.000 0.435 89 F N 0.803 120.717 119.950 -0.060 0.000 2.599 89 F HA 0.780 5.305 4.527 -0.004 0.000 0.311 89 F C -1.647 174.115 175.800 -0.063 0.000 1.076 89 F CA -1.186 56.761 58.000 -0.087 0.000 0.937 89 F CB 1.446 40.336 39.000 -0.183 0.000 1.282 89 F HN 0.074 nan 8.300 nan 0.000 0.460 90 V N 2.408 122.416 119.914 0.157 0.000 2.555 90 V HA 0.895 5.012 4.120 -0.004 0.000 0.302 90 V C 0.461 176.655 176.094 0.167 0.000 1.038 90 V CA 0.121 62.469 62.300 0.080 0.000 0.887 90 V CB 0.672 32.521 31.823 0.043 0.000 0.991 90 V HN 1.557 nan 8.190 nan 0.000 0.434 91 G N 3.877 112.755 108.800 0.129 0.000 2.627 91 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.214 91 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.214 91 G C -0.824 174.173 174.900 0.163 0.000 1.331 91 G CA 0.001 45.172 45.100 0.118 0.000 0.891 91 G HN 0.867 nan 8.290 nan 0.000 0.539 92 I N -0.071 120.548 120.570 0.083 0.000 2.834 92 I HA 0.786 4.953 4.170 -0.004 0.000 0.305 92 I C 0.114 176.212 176.117 -0.032 0.000 1.008 92 I CA -0.323 61.004 61.300 0.046 0.000 1.273 92 I CB 1.464 39.473 38.000 0.015 0.000 1.432 92 I HN 0.708 nan 8.210 nan 0.000 0.557 93 K N 3.415 123.759 120.400 -0.093 0.000 2.571 93 K HA 0.287 4.604 4.320 -0.004 0.000 0.252 93 K C -1.427 175.092 176.600 -0.135 0.000 0.956 93 K CA -0.589 55.572 56.287 -0.210 0.000 0.822 93 K CB 1.022 33.217 32.500 -0.509 0.000 1.286 93 K HN 0.522 nan 8.250 nan 0.000 0.439 94 D N 1.855 122.190 120.400 -0.108 0.000 2.631 94 D HA -0.148 4.489 4.640 -0.004 0.000 0.225 94 D C 0.876 177.135 176.300 -0.069 0.000 1.189 94 D CA 0.909 54.865 54.000 -0.074 0.000 0.871 94 D CB 0.797 41.556 40.800 -0.068 0.000 1.224 94 D HN 0.597 nan 8.370 nan 0.000 0.510 95 E N 0.530 120.704 120.200 -0.044 0.000 2.070 95 E HA -0.210 4.138 4.350 -0.004 0.000 0.197 95 E C 1.213 177.794 176.600 -0.031 0.000 1.004 95 E CA 1.351 57.732 56.400 -0.031 0.000 0.805 95 E CB 0.202 29.889 29.700 -0.022 0.000 0.744 95 E HN 0.369 nan 8.360 nan 0.000 0.451 96 D N -0.059 120.321 120.400 -0.033 0.000 2.117 96 D HA -0.156 4.482 4.640 -0.004 0.000 0.197 96 D C 1.980 178.259 176.300 -0.035 0.000 0.987 96 D CA 0.979 54.962 54.000 -0.028 0.000 0.829 96 D CB -0.198 40.585 40.800 -0.027 0.000 0.961 96 D HN 0.243 nan 8.370 nan 0.000 0.460 97 Q N -0.017 119.744 119.800 -0.064 0.000 2.061 97 Q HA -0.089 4.249 4.340 -0.004 0.000 0.204 97 Q C 2.485 178.434 176.000 -0.085 0.000 0.984 97 Q CA 0.846 56.590 55.803 -0.098 0.000 0.846 97 Q CB -0.103 28.528 28.738 -0.179 0.000 0.902 97 Q HN 0.308 nan 8.270 nan 0.000 0.421 98 L N 0.420 121.593 121.223 -0.084 0.000 2.046 98 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 98 L C 2.462 179.390 176.870 0.096 0.000 1.077 98 L CA 0.839 55.681 54.840 0.004 0.000 0.747 98 L CB -0.421 41.642 42.059 0.006 0.000 0.896 98 L HN 0.237 nan 8.230 nan 0.000 0.432 99 E N 0.351 120.574 120.200 0.038 0.000 2.077 99 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 99 E C 2.247 178.868 176.600 0.034 0.000 0.989 99 E CA 1.482 57.899 56.400 0.028 0.000 0.800 99 E CB -0.110 29.592 29.700 0.003 0.000 0.746 99 E HN 0.447 nan 8.360 nan 0.000 0.452 100 A N 0.674 123.515 122.820 0.036 0.000 1.877 100 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 100 A C 2.124 179.752 177.584 0.073 0.000 1.186 100 A CA 1.387 53.445 52.037 0.035 0.000 0.620 100 A CB -0.906 18.108 19.000 0.024 0.000 0.822 100 A HN 0.333 nan 8.150 nan 0.000 0.443 101 F N 0.128 120.052 119.950 -0.042 0.000 2.091 101 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 101 F C 1.786 177.594 175.800 0.013 0.000 1.103 101 F CA 1.937 59.931 58.000 -0.010 0.000 1.228 101 F CB -0.297 38.693 39.000 -0.016 0.000 0.984 101 F HN 0.168 nan 8.300 nan 0.000 0.477 102 L N 0.518 121.692 121.223 -0.081 0.000 2.179 102 L HA -0.050 4.288 4.340 -0.004 0.000 0.208 102 L C 2.241 179.020 176.870 -0.152 0.000 1.096 102 L CA 1.532 56.252 54.840 -0.200 0.000 0.779 102 L CB -0.978 41.060 42.059 -0.035 0.000 0.922 102 L HN 0.114 nan 8.230 nan 0.000 0.443 103 K N -0.828 119.522 120.400 -0.083 0.000 2.155 103 K HA -0.121 4.197 4.320 -0.004 0.000 0.203 103 K C 1.978 178.530 176.600 -0.080 0.000 1.052 103 K CA 0.896 57.142 56.287 -0.067 0.000 0.948 103 K CB 0.098 32.576 32.500 -0.038 0.000 0.728 103 K HN 0.255 nan 8.250 nan 0.000 0.448 104 K N 0.579 120.924 120.400 -0.093 0.000 2.062 104 K HA -0.113 4.205 4.320 -0.004 0.000 0.205 104 K C 2.008 178.532 176.600 -0.127 0.000 1.051 104 K CA 0.732 56.967 56.287 -0.085 0.000 0.941 104 K CB -0.092 32.375 32.500 -0.055 0.000 0.719 104 K HN -0.013 nan 8.250 nan 0.000 0.440 105 L N 1.483 122.568 121.223 -0.231 0.000 2.017 105 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 105 L C 1.899 178.683 176.870 -0.142 0.000 1.073 105 L CA 1.621 56.321 54.840 -0.232 0.000 0.745 105 L CB -0.200 41.619 42.059 -0.401 0.000 0.894 105 L HN 0.120 nan 8.230 nan 0.000 0.432 106 I N -0.768 119.725 120.570 -0.129 0.000 2.286 106 I HA 0.105 4.273 4.170 -0.004 0.000 0.245 106 I C 1.334 177.416 176.117 -0.059 0.000 1.104 106 I CA 0.686 61.936 61.300 -0.083 0.000 1.397 106 I CB -0.664 37.291 38.000 -0.075 0.000 1.072 106 I HN 0.487 nan 8.210 nan 0.000 0.417 107 G N 0.000 108.765 108.800 -0.058 0.000 5.446 107 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 107 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 107 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925