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 3pjy_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXE VSYAKERVRL ITASGRTHDL DATA SEQUENCE TVELAVDPSQ REQGLXYRRQ XAPDHGXLFD FGETRPVXXW XKNTYLPLDX DATA SEQUENCE LFIASDGTIR TIHENAVPHS EAIIDSREPV AYVLELNAGT VKRLGVSPGD DATA SEQUENCE RLEGAGLP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.888 174.900 -0.020 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 30 V N 3.104 122.998 119.914 -0.034 0.000 2.694 30 V HA 0.138 4.258 4.120 -0.000 0.000 0.306 30 V C 0.370 176.385 176.094 -0.133 0.000 1.054 30 V CA 0.935 63.170 62.300 -0.109 0.000 1.161 30 V CB 0.672 32.434 31.823 -0.101 0.000 0.916 30 V HN 0.632 nan 8.190 nan 0.000 0.490 31 S N 4.551 120.097 115.700 -0.257 0.000 2.600 31 S HA 0.846 5.316 4.470 -0.000 0.000 0.300 31 S C -1.361 172.982 174.600 -0.428 0.000 1.087 31 S CA -0.805 57.285 58.200 -0.182 0.000 0.965 31 S CB 1.720 64.865 63.200 -0.091 0.000 1.089 31 S HN 0.428 nan 8.310 nan 0.000 0.496 32 Y N -0.002 120.268 120.300 -0.049 0.000 2.442 32 Y HA 0.674 5.224 4.550 -0.001 0.000 0.344 32 Y C 0.445 176.306 175.900 -0.065 0.000 0.976 32 Y CA -0.949 57.111 58.100 -0.067 0.000 1.040 32 Y CB 1.779 40.186 38.460 -0.089 0.000 1.228 32 Y HN 1.062 nan 8.280 nan 0.000 0.451 33 A N 3.361 126.222 122.820 0.068 0.000 2.498 33 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 33 A C -0.267 177.327 177.584 0.016 0.000 1.068 33 A CA -0.267 51.785 52.037 0.025 0.000 0.766 33 A CB 0.044 19.047 19.000 0.004 0.000 1.003 33 A HN 0.742 nan 8.150 nan 0.000 0.497 34 K N 1.275 121.665 120.400 -0.015 0.000 2.221 34 K HA 0.488 4.808 4.320 -0.000 0.000 0.258 34 K C -0.478 176.088 176.600 -0.055 0.000 0.944 34 K CA -0.348 55.907 56.287 -0.054 0.000 0.823 34 K CB 2.039 34.495 32.500 -0.074 0.000 1.113 34 K HN 0.842 nan 8.250 nan 0.000 0.431 35 E N 1.815 121.972 120.200 -0.072 0.000 2.312 35 E HA 0.299 4.649 4.350 -0.000 0.000 0.267 35 E C -1.407 175.151 176.600 -0.071 0.000 0.894 35 E CA -1.052 55.311 56.400 -0.062 0.000 0.773 35 E CB 1.775 31.439 29.700 -0.061 0.000 1.241 35 E HN 0.361 nan 8.360 nan 0.000 0.432 36 R N 2.983 123.449 120.500 -0.056 0.000 2.295 36 R HA 0.431 4.771 4.340 -0.000 0.000 0.324 36 R C -0.996 175.276 176.300 -0.047 0.000 0.968 36 R CA -0.473 55.596 56.100 -0.050 0.000 0.837 36 R CB 0.905 31.180 30.300 -0.042 0.000 1.133 36 R HN 0.332 nan 8.270 nan 0.000 0.450 37 V N 1.537 121.425 119.914 -0.044 0.000 3.126 37 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 37 V C -0.967 175.113 176.094 -0.023 0.000 1.138 37 V CA -1.176 61.098 62.300 -0.044 0.000 1.034 37 V CB 1.956 33.743 31.823 -0.061 0.000 1.075 37 V HN 0.950 nan 8.190 nan 0.000 0.442 38 R N 1.450 121.940 120.500 -0.018 0.000 2.651 38 R HA 0.725 5.064 4.340 -0.000 0.000 0.278 38 R C -1.932 174.378 176.300 0.017 0.000 1.010 38 R CA -0.902 55.202 56.100 0.007 0.000 0.896 38 R CB 1.977 32.276 30.300 -0.001 0.000 1.211 38 R HN 0.741 nan 8.270 nan 0.000 0.456 39 L N 3.709 124.962 121.223 0.049 0.000 2.289 39 L HA 0.502 4.842 4.340 -0.000 0.000 0.285 39 L C -0.341 176.558 176.870 0.048 0.000 1.049 39 L CA -0.781 54.086 54.840 0.044 0.000 0.804 39 L CB 1.276 43.366 42.059 0.051 0.000 1.195 39 L HN 0.524 nan 8.230 nan 0.000 0.428 40 I N 2.333 122.921 120.570 0.030 0.000 2.418 40 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 40 I C 0.461 176.593 176.117 0.025 0.000 1.008 40 I CA -0.372 60.945 61.300 0.028 0.000 1.104 40 I CB 2.043 40.054 38.000 0.019 0.000 1.264 40 I HN 0.595 nan 8.210 nan 0.000 0.438 41 T N 1.960 116.529 114.554 0.025 0.000 2.897 41 T HA 0.549 4.898 4.350 -0.000 0.000 0.278 41 T C 1.229 175.939 174.700 0.017 0.000 0.981 41 T CA -0.179 61.933 62.100 0.020 0.000 0.973 41 T CB 1.793 70.671 68.868 0.017 0.000 1.092 41 T HN 0.581 nan 8.240 nan 0.000 0.543 42 A N 0.960 123.789 122.820 0.015 0.000 1.978 42 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 42 A C 2.474 180.066 177.584 0.012 0.000 1.170 42 A CA 2.038 54.083 52.037 0.014 0.000 0.636 42 A CB -1.445 17.563 19.000 0.013 0.000 0.810 42 A HN 1.212 nan 8.150 nan 0.000 0.448 43 S N -2.004 113.703 115.700 0.012 0.000 2.561 43 S HA 0.331 4.801 4.470 -0.000 0.000 0.225 43 S C 1.489 176.097 174.600 0.013 0.000 0.977 43 S CA 1.144 59.351 58.200 0.011 0.000 0.926 43 S CB -0.366 62.841 63.200 0.011 0.000 0.769 43 S HN 1.933 nan 8.310 nan 0.000 0.533 44 G N 1.184 109.992 108.800 0.015 0.000 2.175 44 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 44 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 44 G C 0.138 175.049 174.900 0.019 0.000 0.982 44 G CA 0.034 45.143 45.100 0.015 0.000 0.641 44 G HN 0.711 nan 8.290 nan 0.000 0.527 45 R N 0.952 121.466 120.500 0.023 0.000 2.570 45 R HA 0.455 4.795 4.340 -0.000 0.000 0.277 45 R C -0.143 176.184 176.300 0.045 0.000 1.039 45 R CA 0.996 57.116 56.100 0.034 0.000 1.065 45 R CB 0.344 30.664 30.300 0.034 0.000 0.964 45 R HN 0.151 nan 8.270 nan 0.000 0.428 46 T N 2.333 116.918 114.554 0.053 0.000 2.856 46 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 46 T C -1.706 173.056 174.700 0.103 0.000 1.008 46 T CA -0.574 61.560 62.100 0.058 0.000 0.997 46 T CB 0.760 69.642 68.868 0.023 0.000 0.992 46 T HN 0.734 nan 8.240 nan 0.000 0.454 47 H N 2.487 121.557 119.070 -0.000 0.000 2.877 47 H HA 0.419 4.975 4.556 -0.000 0.000 0.347 47 H C -1.086 174.242 175.328 0.000 0.000 1.042 47 H CA -0.640 55.408 56.048 0.001 0.000 1.276 47 H CB 1.034 30.798 29.762 0.003 0.000 1.681 47 H HN 0.521 nan 8.280 nan 0.000 0.521 48 D N 4.706 124.947 120.400 -0.265 0.000 2.264 48 D HA 0.321 4.960 4.640 -0.000 0.000 0.249 48 D C -0.186 176.097 176.300 -0.029 0.000 1.070 48 D CA -0.096 53.832 54.000 -0.119 0.000 0.912 48 D CB 1.806 42.524 40.800 -0.136 0.000 1.193 48 D HN 0.358 nan 8.370 nan 0.000 0.427 49 L N 0.404 121.645 121.223 0.030 0.000 2.350 49 L HA 0.446 4.786 4.340 -0.000 0.000 0.260 49 L C 0.017 176.895 176.870 0.012 0.000 1.015 49 L CA -0.805 54.075 54.840 0.067 0.000 0.821 49 L CB 2.332 44.439 42.059 0.080 0.000 1.370 49 L HN 0.110 nan 8.230 nan 0.000 0.416 50 T N 1.767 116.325 114.554 0.007 0.000 2.779 50 T HA 0.565 4.914 4.350 -0.000 0.000 0.280 50 T C -0.504 174.091 174.700 -0.175 0.000 0.987 50 T CA -0.495 61.533 62.100 -0.121 0.000 0.966 50 T CB 1.526 70.242 68.868 -0.254 0.000 0.933 50 T HN 0.417 nan 8.240 nan 0.000 0.442 51 V N 1.141 120.965 119.914 -0.151 0.000 2.680 51 V HA 0.665 4.784 4.120 -0.000 0.000 0.309 51 V C -0.351 175.639 176.094 -0.173 0.000 1.052 51 V CA -1.200 61.008 62.300 -0.152 0.000 0.908 51 V CB 1.802 33.559 31.823 -0.110 0.000 1.001 51 V HN 0.792 nan 8.190 nan 0.000 0.431 52 E N 3.742 123.811 120.200 -0.219 0.000 2.289 52 E HA 0.402 4.751 4.350 -0.000 0.000 0.278 52 E C -0.951 175.529 176.600 -0.199 0.000 1.032 52 E CA -0.574 55.691 56.400 -0.226 0.000 0.854 52 E CB 1.438 30.868 29.700 -0.450 0.000 1.046 52 E HN 0.503 nan 8.360 nan 0.000 0.409 53 L N 2.570 123.749 121.223 -0.073 0.000 2.281 53 L HA 0.305 4.645 4.340 -0.000 0.000 0.285 53 L C -0.045 176.819 176.870 -0.011 0.000 1.074 53 L CA -0.200 54.599 54.840 -0.067 0.000 0.817 53 L CB 0.849 42.894 42.059 -0.023 0.000 1.168 53 L HN 0.574 nan 8.230 nan 0.000 0.434 54 A N 4.504 127.214 122.820 -0.183 0.000 2.341 54 A HA 0.486 4.806 4.320 -0.000 0.000 0.326 54 A C 0.711 178.217 177.584 -0.129 0.000 1.402 54 A CA -0.445 51.497 52.037 -0.159 0.000 0.957 54 A CB 0.562 19.260 19.000 -0.503 0.000 1.151 54 A HN 0.636 nan 8.150 nan 0.000 0.533 55 V N -0.105 119.776 119.914 -0.055 0.000 3.307 55 V HA 0.199 4.318 4.120 -0.000 0.000 0.244 55 V C 0.392 176.471 176.094 -0.025 0.000 1.196 55 V CA 0.860 63.130 62.300 -0.049 0.000 1.132 55 V CB -0.582 31.224 31.823 -0.027 0.000 0.875 55 V HN 0.691 nan 8.190 nan 0.000 0.468 56 D N -0.008 120.382 120.400 -0.016 0.000 2.326 56 D HA 0.430 5.070 4.640 -0.000 0.000 0.251 56 D C -2.107 174.212 176.300 0.031 0.000 1.023 56 D CA -2.380 51.621 54.000 0.001 0.000 0.966 56 D CB 1.262 42.053 40.800 -0.016 0.000 1.156 56 D HN -0.035 nan 8.370 nan 0.000 0.494 57 P HA -0.120 nan 4.420 nan 0.000 0.215 57 P C 1.179 178.532 177.300 0.088 0.000 1.153 57 P CA 1.368 64.512 63.100 0.074 0.000 0.853 57 P CB 0.089 31.825 31.700 0.060 0.000 0.788 58 S N -0.581 115.157 115.700 0.064 0.000 2.382 58 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 58 S C 1.975 176.636 174.600 0.101 0.000 1.027 58 S CA 1.210 59.455 58.200 0.076 0.000 0.991 58 S CB -0.824 62.402 63.200 0.043 0.000 0.823 58 S HN 0.321 nan 8.310 nan 0.000 0.469 59 Q N 0.632 120.476 119.800 0.073 0.000 2.084 59 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 59 Q C 2.444 178.549 176.000 0.176 0.000 0.978 59 Q CA 1.079 56.953 55.803 0.118 0.000 0.844 59 Q CB -0.142 28.630 28.738 0.057 0.000 0.898 59 Q HN 0.441 nan 8.270 nan 0.000 0.426 60 R N 0.553 121.159 120.500 0.177 0.000 2.092 60 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 60 R C 2.033 178.569 176.300 0.393 0.000 1.119 60 R CA 1.257 57.563 56.100 0.344 0.000 0.970 60 R CB -0.047 30.421 30.300 0.280 0.000 0.864 60 R HN 0.355 nan 8.270 nan 0.000 0.440 61 E N 0.376 120.736 120.200 0.266 0.000 2.072 61 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 61 E C 2.011 178.785 176.600 0.291 0.000 0.982 61 E CA 0.935 57.489 56.400 0.257 0.000 0.803 61 E CB 0.049 29.867 29.700 0.198 0.000 0.755 61 E HN 0.168 nan 8.360 nan 0.000 0.453 62 Q N 0.685 120.642 119.800 0.261 0.000 2.172 62 Q HA -0.064 4.275 4.340 -0.000 0.000 0.200 62 Q C 1.179 177.339 176.000 0.267 0.000 0.964 62 Q CA 1.409 57.362 55.803 0.250 0.000 0.855 62 Q CB -0.302 28.575 28.738 0.231 0.000 0.918 62 Q HN 0.243 nan 8.270 nan 0.000 0.444 63 G N 0.026 109.030 108.800 0.340 0.000 2.652 63 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.318 63 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.318 63 G C -0.165 174.858 174.900 0.205 0.000 1.295 63 G CA 0.558 45.908 45.100 0.417 0.000 0.999 63 G HN 0.403 nan 8.290 nan 0.000 0.548 67 R N 2.390 122.945 120.500 0.092 0.000 2.623 67 R HA 0.212 4.552 4.340 -0.000 0.000 0.271 67 R C 0.474 176.764 176.300 -0.017 0.000 1.043 67 R CA 0.173 56.291 56.100 0.028 0.000 1.083 67 R CB 0.505 30.827 30.300 0.036 0.000 0.974 67 R HN 0.104 nan 8.270 nan 0.000 0.436 68 R N 0.670 121.145 120.500 -0.041 0.000 2.437 68 R HA 0.100 4.440 4.340 -0.000 0.000 0.257 68 R C 0.093 176.391 176.300 -0.004 0.000 0.927 68 R CA 0.111 56.188 56.100 -0.038 0.000 1.078 68 R CB 1.054 31.305 30.300 -0.081 0.000 1.161 68 R HN 0.470 nan 8.270 nan 0.000 0.529 72 P HA -0.041 nan 4.420 nan 0.000 0.218 72 P C 0.259 177.569 177.300 0.017 0.000 1.149 72 P CA 1.390 64.471 63.100 -0.031 0.000 0.817 72 P CB 0.225 31.912 31.700 -0.022 0.000 0.785 73 D N -2.010 118.405 120.400 0.025 0.000 2.395 73 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 73 D C 0.250 176.711 176.300 0.268 0.000 1.146 73 D CA 0.213 54.301 54.000 0.146 0.000 0.830 73 D CB -0.335 40.566 40.800 0.169 0.000 0.958 73 D HN 0.374 nan 8.370 nan 0.000 0.501 74 H N -0.834 118.243 119.070 0.012 0.000 2.533 74 H HA 0.652 5.208 4.556 -0.001 0.000 0.343 74 H C 0.446 175.764 175.328 -0.016 0.000 1.160 74 H CA -0.922 55.119 56.048 -0.011 0.000 1.218 74 H CB 2.345 32.093 29.762 -0.023 0.000 1.566 74 H HN 0.065 nan 8.280 nan 0.000 0.522 78 F N 3.606 123.496 119.950 -0.100 0.000 2.421 78 F HA 0.438 4.965 4.527 -0.000 0.000 0.358 78 F C 0.615 176.157 175.800 -0.430 0.000 1.115 78 F CA -0.165 57.647 58.000 -0.314 0.000 1.160 78 F CB 0.852 39.605 39.000 -0.413 0.000 1.123 78 F HN 0.434 nan 8.300 nan 0.000 0.508 79 D N 3.890 124.124 120.400 -0.276 0.000 2.460 79 D HA 0.181 4.821 4.640 -0.000 0.000 0.232 79 D C 0.236 176.316 176.300 -0.367 0.000 1.079 79 D CA -0.403 53.474 54.000 -0.205 0.000 0.864 79 D CB 0.325 41.144 40.800 0.031 0.000 1.048 79 D HN 0.272 nan 8.370 nan 0.000 0.523 80 F N 1.798 121.706 119.950 -0.071 0.000 2.661 80 F HA 0.188 4.715 4.527 -0.000 0.000 0.298 80 F C 2.322 178.082 175.800 -0.067 0.000 1.137 80 F CA 0.533 58.508 58.000 -0.042 0.000 1.454 80 F CB -0.102 38.869 39.000 -0.048 0.000 1.103 80 F HN 0.626 nan 8.300 nan 0.000 0.577 81 G N 0.887 109.682 108.800 -0.008 0.000 2.168 81 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 81 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 81 G C 0.004 174.905 174.900 0.001 0.000 0.997 81 G CA 0.609 45.702 45.100 -0.012 0.000 0.708 81 G HN 0.544 nan 8.290 nan 0.000 0.520 82 E N -2.193 118.009 120.200 0.003 0.000 2.403 82 E HA 0.527 4.876 4.350 -0.000 0.000 0.280 82 E C -1.159 175.433 176.600 -0.014 0.000 1.101 82 E CA -0.874 55.525 56.400 -0.002 0.000 0.856 82 E CB 0.291 29.998 29.700 0.011 0.000 1.303 82 E HN 0.052 nan 8.360 nan 0.000 0.441 83 T N 1.489 116.031 114.554 -0.019 0.000 2.733 83 T HA 0.594 4.944 4.350 -0.000 0.000 0.294 83 T C -0.553 174.124 174.700 -0.038 0.000 0.956 83 T CA -0.409 61.677 62.100 -0.023 0.000 0.987 83 T CB 0.436 69.300 68.868 -0.007 0.000 0.920 83 T HN 0.472 nan 8.240 nan 0.000 0.470 84 R N 3.399 123.857 120.500 -0.069 0.000 2.687 84 R HA 0.358 4.698 4.340 -0.000 0.000 0.265 84 R C -3.256 172.960 176.300 -0.140 0.000 1.048 84 R CA -1.637 54.407 56.100 -0.093 0.000 0.884 84 R CB 1.416 31.660 30.300 -0.094 0.000 1.258 84 R HN 0.299 nan 8.270 nan 0.000 0.469 85 P HA 0.059 nan 4.420 nan 0.000 0.269 85 P C -0.879 176.280 177.300 -0.236 0.000 1.215 85 P CA -0.346 62.654 63.100 -0.166 0.000 0.780 85 P CB 0.808 32.424 31.700 -0.140 0.000 0.898 92 N N 0.449 118.907 118.700 -0.403 0.000 2.778 92 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 92 N C -1.143 174.094 175.510 -0.454 0.000 1.069 92 N CA 1.801 54.585 53.050 -0.443 0.000 0.831 92 N CB -1.117 36.990 38.487 -0.634 0.000 1.142 92 N HN 0.628 nan 8.380 nan 0.000 0.573 93 T N 0.330 114.623 114.554 -0.435 0.000 2.749 93 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 93 T C 0.947 175.353 174.700 -0.490 0.000 0.970 93 T CA -0.386 61.541 62.100 -0.288 0.000 0.980 93 T CB 0.733 69.490 68.868 -0.186 0.000 0.924 93 T HN 0.050 nan 8.240 nan 0.000 0.456 94 Y N 1.707 121.792 120.300 -0.359 0.000 2.397 94 Y HA 0.305 4.855 4.550 -0.000 0.000 0.292 94 Y C 1.057 176.861 175.900 -0.161 0.000 1.115 94 Y CA -0.042 57.880 58.100 -0.296 0.000 1.208 94 Y CB 0.010 38.430 38.460 -0.067 0.000 1.046 94 Y HN 0.437 nan 8.280 nan 0.000 0.552 95 L N 4.003 125.255 121.223 0.048 0.000 2.360 95 L HA 0.201 4.541 4.340 -0.000 0.000 0.276 95 L C -2.143 174.721 176.870 -0.009 0.000 1.121 95 L CA -2.043 52.815 54.840 0.029 0.000 0.845 95 L CB 0.402 42.481 42.059 0.033 0.000 1.143 95 L HN -0.099 nan 8.230 nan 0.000 0.452 96 P HA 0.200 nan 4.420 nan 0.000 0.271 96 P C -0.981 176.328 177.300 0.016 0.000 1.216 96 P CA 0.012 63.113 63.100 0.002 0.000 0.776 96 P CB 0.960 32.667 31.700 0.012 0.000 0.881 97 L N 2.084 123.322 121.223 0.026 0.000 2.371 97 L HA 0.481 4.821 4.340 -0.000 0.000 0.262 97 L C 0.280 177.184 176.870 0.056 0.000 1.006 97 L CA -0.912 53.949 54.840 0.036 0.000 0.818 97 L CB 2.051 44.130 42.059 0.033 0.000 1.354 97 L HN 0.213 nan 8.230 nan 0.000 0.415 101 F N 4.070 124.079 119.950 0.099 0.000 2.405 101 F HA 0.688 5.215 4.527 -0.000 0.000 0.355 101 F C 0.337 176.208 175.800 0.119 0.000 1.121 101 F CA -0.276 57.789 58.000 0.108 0.000 1.112 101 F CB 0.990 40.027 39.000 0.061 0.000 1.126 101 F HN 0.193 nan 8.300 nan 0.000 0.481 102 I N 3.034 123.783 120.570 0.300 0.000 2.498 102 I HA 0.544 4.713 4.170 -0.000 0.000 0.290 102 I C 0.001 176.291 176.117 0.288 0.000 1.032 102 I CA -0.947 60.507 61.300 0.257 0.000 1.073 102 I CB 1.790 39.927 38.000 0.227 0.000 1.251 102 I HN 0.661 nan 8.210 nan 0.000 0.426 103 A N 3.391 126.339 122.820 0.214 0.000 2.327 103 A HA 0.299 4.618 4.320 -0.000 0.000 0.255 103 A C 1.337 179.072 177.584 0.251 0.000 1.099 103 A CA 0.234 52.382 52.037 0.185 0.000 0.801 103 A CB 0.307 19.379 19.000 0.121 0.000 1.062 103 A HN 0.887 nan 8.150 nan 0.000 0.496 104 S N -0.129 115.686 115.700 0.192 0.000 2.419 104 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 104 S C 0.910 175.640 174.600 0.216 0.000 1.019 104 S CA 1.525 59.865 58.200 0.235 0.000 0.982 104 S CB -0.474 62.799 63.200 0.122 0.000 0.789 104 S HN 0.842 nan 8.310 nan 0.000 0.490 105 D N 0.344 120.829 120.400 0.141 0.000 2.340 105 D HA 0.259 4.898 4.640 -0.000 0.000 0.220 105 D C 1.392 177.739 176.300 0.078 0.000 1.039 105 D CA 0.581 54.638 54.000 0.096 0.000 0.866 105 D CB -0.584 40.257 40.800 0.068 0.000 0.913 105 D HN 0.589 nan 8.370 nan 0.000 0.523 106 G N -0.463 108.397 108.800 0.099 0.000 2.175 106 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 106 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 106 G C 0.395 175.330 174.900 0.058 0.000 0.982 106 G CA 0.235 45.363 45.100 0.047 0.000 0.641 106 G HN 0.443 nan 8.290 nan 0.000 0.527 107 T N 1.632 116.231 114.554 0.075 0.000 2.853 107 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 107 T C 0.977 175.730 174.700 0.089 0.000 0.978 107 T CA 0.180 62.322 62.100 0.069 0.000 1.152 107 T CB 0.971 69.876 68.868 0.063 0.000 0.914 107 T HN 0.327 nan 8.240 nan 0.000 0.539 108 I N 4.824 125.441 120.570 0.078 0.000 2.421 108 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 108 I C 1.659 177.836 176.117 0.100 0.000 1.089 108 I CA -0.436 60.922 61.300 0.097 0.000 1.354 108 I CB 0.635 38.682 38.000 0.078 0.000 1.413 108 I HN 0.518 nan 8.210 nan 0.000 0.513 109 R N 3.524 124.101 120.500 0.128 0.000 2.066 109 R HA 0.112 4.452 4.340 -0.000 0.000 0.224 109 R C 0.706 177.065 176.300 0.100 0.000 1.122 109 R CA 0.930 57.091 56.100 0.102 0.000 0.974 109 R CB -0.292 30.067 30.300 0.098 0.000 0.871 109 R HN 0.731 nan 8.270 nan 0.000 0.435 110 T N -1.971 112.680 114.554 0.163 0.000 2.864 110 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 110 T C -0.309 174.562 174.700 0.285 0.000 1.166 110 T CA -0.770 61.427 62.100 0.161 0.000 1.007 110 T CB 2.145 71.055 68.868 0.070 0.000 1.219 110 T HN -0.032 nan 8.240 nan 0.000 0.506 111 I N 1.247 121.951 120.570 0.225 0.000 2.499 111 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 111 I C -1.149 175.104 176.117 0.227 0.000 1.048 111 I CA -0.857 60.575 61.300 0.221 0.000 1.062 111 I CB 2.239 40.305 38.000 0.110 0.000 1.238 111 I HN 0.860 nan 8.210 nan 0.000 0.426 112 H N 5.384 124.574 119.070 0.200 0.000 2.673 112 H HA 0.374 4.930 4.556 -0.001 0.000 0.293 112 H C -0.751 174.628 175.328 0.085 0.000 1.065 112 H CA -0.328 55.810 56.048 0.150 0.000 1.236 112 H CB 0.854 30.750 29.762 0.223 0.000 1.389 112 H HN 0.507 nan 8.280 nan 0.000 0.481 113 E N 3.287 123.428 120.200 -0.099 0.000 2.349 113 E HA 0.094 4.444 4.350 -0.000 0.000 0.265 113 E C -0.005 176.581 176.600 -0.023 0.000 1.064 113 E CA -0.598 55.783 56.400 -0.031 0.000 0.886 113 E CB 0.542 30.211 29.700 -0.051 0.000 1.036 113 E HN 0.732 nan 8.360 nan 0.000 0.413 114 N N 0.126 118.854 118.700 0.046 0.000 2.738 114 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 114 N C -0.828 174.757 175.510 0.125 0.000 1.047 114 N CA 0.718 53.800 53.050 0.053 0.000 0.707 114 N CB -1.405 37.089 38.487 0.011 0.000 0.937 114 N HN 0.570 nan 8.380 nan 0.000 0.545 115 A N -0.243 122.702 122.820 0.208 0.000 2.520 115 A HA 0.320 4.639 4.320 -0.000 0.000 0.235 115 A C 0.816 178.447 177.584 0.077 0.000 1.065 115 A CA 0.030 52.179 52.037 0.187 0.000 0.764 115 A CB 0.611 19.675 19.000 0.106 0.000 1.002 115 A HN 0.168 nan 8.150 nan 0.000 0.502 116 V N 5.098 125.043 119.914 0.052 0.000 2.383 116 V HA 0.249 4.368 4.120 -0.000 0.000 0.275 116 V C -2.040 174.024 176.094 -0.050 0.000 1.036 116 V CA -1.314 60.994 62.300 0.014 0.000 0.889 116 V CB 0.993 32.834 31.823 0.028 0.000 0.985 116 V HN 0.788 nan 8.190 nan 0.000 0.459 117 P HA 0.045 nan 4.420 nan 0.000 0.264 117 P C 0.424 177.570 177.300 -0.256 0.000 1.183 117 P CA 0.600 63.538 63.100 -0.269 0.000 0.763 117 P CB 0.065 31.614 31.700 -0.253 0.000 0.807 118 H N -1.878 117.050 119.070 -0.236 0.000 3.641 118 H HA -0.164 4.392 4.556 -0.000 0.000 0.193 118 H C 0.493 175.677 175.328 -0.241 0.000 1.013 118 H CA 1.202 57.079 56.048 -0.285 0.000 1.212 118 H CB -1.691 27.895 29.762 -0.294 0.000 1.089 118 H HN 0.482 nan 8.280 nan 0.000 0.339 119 S N 0.909 116.547 115.700 -0.104 0.000 2.528 119 S HA 0.172 4.641 4.470 -0.000 0.000 0.277 119 S C 1.124 175.650 174.600 -0.123 0.000 1.297 119 S CA -0.252 57.902 58.200 -0.077 0.000 1.052 119 S CB 0.910 64.095 63.200 -0.024 0.000 0.917 119 S HN 0.349 nan 8.310 nan 0.000 0.492 120 E N 2.829 122.970 120.200 -0.098 0.000 2.437 120 E HA 0.181 4.531 4.350 -0.000 0.000 0.189 120 E C 0.391 177.119 176.600 0.212 0.000 1.054 120 E CA -0.256 56.128 56.400 -0.026 0.000 0.874 120 E CB 0.287 29.934 29.700 -0.089 0.000 1.011 120 E HN 0.690 nan 8.360 nan 0.000 0.474 121 A N 1.628 124.518 122.820 0.118 0.000 2.492 121 A HA 0.161 4.480 4.320 -0.000 0.000 0.254 121 A C 0.237 177.902 177.584 0.135 0.000 1.091 121 A CA -0.150 51.952 52.037 0.108 0.000 0.768 121 A CB -0.124 18.909 19.000 0.055 0.000 1.028 121 A HN 0.184 nan 8.150 nan 0.000 0.498 122 I N 2.755 123.385 120.570 0.099 0.000 2.556 122 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 122 I C -0.129 175.975 176.117 -0.022 0.000 1.114 122 I CA 0.420 61.741 61.300 0.036 0.000 1.418 122 I CB 0.646 38.627 38.000 -0.033 0.000 1.394 122 I HN 0.473 nan 8.210 nan 0.000 0.552 123 I N 5.812 126.356 120.570 -0.044 0.000 2.330 123 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 123 I C -0.335 175.734 176.117 -0.079 0.000 1.025 123 I CA -0.363 60.880 61.300 -0.096 0.000 1.197 123 I CB 1.044 38.940 38.000 -0.173 0.000 1.358 123 I HN 0.534 nan 8.210 nan 0.000 0.467 124 D N 3.036 123.336 120.400 -0.167 0.000 2.210 124 D HA 0.166 4.805 4.640 -0.000 0.000 0.249 124 D C 1.279 177.266 176.300 -0.522 0.000 1.062 124 D CA -0.185 53.668 54.000 -0.245 0.000 0.891 124 D CB 1.412 42.102 40.800 -0.182 0.000 1.186 124 D HN 0.521 nan 8.370 nan 0.000 0.432 125 S N 2.759 118.089 115.700 -0.615 0.000 2.447 125 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 125 S C 1.909 176.221 174.600 -0.480 0.000 1.006 125 S CA 1.103 58.758 58.200 -0.909 0.000 0.957 125 S CB -0.395 62.539 63.200 -0.443 0.000 0.773 125 S HN 0.876 nan 8.310 nan 0.000 0.507 126 R N 0.222 120.541 120.500 -0.301 0.000 3.840 126 R HA -0.193 4.147 4.340 -0.000 0.000 0.464 126 R C 0.197 176.415 176.300 -0.137 0.000 0.986 126 R CA 2.256 58.243 56.100 -0.189 0.000 1.305 126 R CB -3.049 27.146 30.300 -0.174 0.000 1.950 126 R HN 1.170 nan 8.270 nan 0.000 0.526 127 E N -2.683 117.434 120.200 -0.139 0.000 2.403 127 E HA 0.539 4.889 4.350 -0.000 0.000 0.280 127 E C -3.253 173.298 176.600 -0.082 0.000 1.101 127 E CA -1.789 54.557 56.400 -0.090 0.000 0.856 127 E CB 1.350 31.012 29.700 -0.064 0.000 1.303 127 E HN 0.071 nan 8.360 nan 0.000 0.441 128 P HA 0.160 nan 4.420 nan 0.000 0.271 128 P C -0.588 176.704 177.300 -0.013 0.000 1.216 128 P CA -0.157 62.914 63.100 -0.048 0.000 0.771 128 P CB 0.896 32.575 31.700 -0.034 0.000 0.864 129 V N -0.312 119.597 119.914 -0.008 0.000 3.167 129 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 129 V C 0.309 176.433 176.094 0.051 0.000 1.207 129 V CA -0.453 61.887 62.300 0.067 0.000 1.059 129 V CB 1.468 33.389 31.823 0.165 0.000 1.079 129 V HN 0.373 nan 8.190 nan 0.000 0.446 130 A N -0.223 122.658 122.820 0.102 0.000 2.192 130 A HA 0.693 5.013 4.320 -0.000 0.000 0.208 130 A C 0.225 177.727 177.584 -0.136 0.000 1.220 130 A CA 0.320 52.318 52.037 -0.065 0.000 0.900 130 A CB 0.158 19.032 19.000 -0.209 0.000 0.937 130 A HN 0.963 nan 8.150 nan 0.000 0.487 131 Y N -2.371 118.154 120.300 0.374 0.000 2.588 131 Y HA 0.596 5.146 4.550 -0.000 0.000 0.343 131 Y C -0.598 175.512 175.900 0.351 0.000 1.065 131 Y CA -1.107 57.185 58.100 0.320 0.000 1.038 131 Y CB 1.978 40.523 38.460 0.142 0.000 1.297 131 Y HN -0.160 nan 8.280 nan 0.000 0.467 132 V N 2.957 123.149 119.914 0.464 0.000 2.588 132 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 132 V C -1.280 174.938 176.094 0.207 0.000 1.042 132 V CA -0.722 61.679 62.300 0.168 0.000 0.877 132 V CB 2.078 33.870 31.823 -0.051 0.000 0.996 132 V HN 0.547 nan 8.190 nan 0.000 0.425 133 L N 4.674 125.941 121.223 0.072 0.000 2.287 133 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 133 L C -0.065 176.840 176.870 0.059 0.000 1.022 133 L CA 0.278 55.172 54.840 0.091 0.000 0.814 133 L CB 1.250 43.330 42.059 0.036 0.000 1.217 133 L HN 0.683 nan 8.230 nan 0.000 0.420 134 E N 5.793 126.084 120.200 0.152 0.000 2.156 134 E HA 0.560 4.910 4.350 -0.000 0.000 0.279 134 E C -1.158 175.488 176.600 0.076 0.000 0.965 134 E CA -0.454 56.013 56.400 0.110 0.000 0.789 134 E CB 1.703 31.527 29.700 0.208 0.000 1.098 134 E HN 0.561 nan 8.360 nan 0.000 0.397 135 L N 1.981 123.232 121.223 0.048 0.000 2.309 135 L HA 0.403 4.742 4.340 -0.000 0.000 0.261 135 L C 0.265 177.155 176.870 0.034 0.000 1.021 135 L CA -1.261 53.602 54.840 0.040 0.000 0.823 135 L CB 1.488 43.564 42.059 0.028 0.000 1.366 135 L HN 0.420 nan 8.230 nan 0.000 0.423 136 N N 1.133 119.850 118.700 0.028 0.000 2.407 136 N HA 0.090 4.829 4.740 -0.000 0.000 0.250 136 N C -0.099 175.421 175.510 0.016 0.000 1.236 136 N CA 0.029 53.092 53.050 0.021 0.000 0.879 136 N CB 1.100 39.594 38.487 0.012 0.000 1.088 136 N HN 0.691 nan 8.380 nan 0.000 0.450 137 A N 1.322 124.153 122.820 0.018 0.000 2.565 137 A HA 0.369 4.689 4.320 -0.000 0.000 0.237 137 A C 1.408 178.996 177.584 0.006 0.000 1.053 137 A CA 0.744 52.791 52.037 0.016 0.000 0.755 137 A CB -0.358 18.654 19.000 0.020 0.000 0.980 137 A HN 0.939 nan 8.150 nan 0.000 0.506 138 G N 1.513 110.313 108.800 0.000 0.000 2.213 138 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.236 138 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.236 138 G C 1.022 175.910 174.900 -0.019 0.000 0.991 138 G CA 0.975 46.069 45.100 -0.009 0.000 0.629 138 G HN 1.075 nan 8.290 nan 0.000 0.517 139 T N 0.859 115.403 114.554 -0.018 0.000 2.788 139 T HA -0.043 4.306 4.350 -0.000 0.000 0.268 139 T C 2.506 177.177 174.700 -0.047 0.000 1.044 139 T CA 1.759 63.838 62.100 -0.036 0.000 1.139 139 T CB -0.201 68.654 68.868 -0.023 0.000 0.867 139 T HN 0.317 nan 8.240 nan 0.000 0.454 140 V N 1.609 121.507 119.914 -0.026 0.000 2.287 140 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 140 V C 2.651 178.726 176.094 -0.031 0.000 1.053 140 V CA 1.488 63.774 62.300 -0.023 0.000 1.027 140 V CB -0.420 31.401 31.823 -0.004 0.000 0.646 140 V HN 0.357 nan 8.190 nan 0.000 0.447 141 K N 0.019 120.402 120.400 -0.028 0.000 2.026 141 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 141 K C 2.250 178.826 176.600 -0.041 0.000 1.048 141 K CA 1.528 57.798 56.287 -0.029 0.000 0.929 141 K CB -0.514 31.973 32.500 -0.022 0.000 0.713 141 K HN 0.392 nan 8.250 nan 0.000 0.439 142 R N 0.989 121.457 120.500 -0.052 0.000 2.127 142 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 142 R C 1.921 178.159 176.300 -0.102 0.000 1.134 142 R CA 1.153 57.212 56.100 -0.069 0.000 0.975 142 R CB -0.075 30.179 30.300 -0.077 0.000 0.865 142 R HN 0.117 nan 8.270 nan 0.000 0.447 143 L N -0.586 120.561 121.223 -0.126 0.000 2.607 143 L HA 0.273 4.612 4.340 -0.000 0.000 0.228 143 L C 0.923 177.746 176.870 -0.079 0.000 1.123 143 L CA 0.311 55.053 54.840 -0.164 0.000 0.890 143 L CB 0.431 42.349 42.059 -0.235 0.000 1.103 143 L HN 0.522 nan 8.230 nan 0.000 0.468 144 G N 1.398 110.167 108.800 -0.050 0.000 2.273 144 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.280 144 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.280 144 G C 0.012 174.903 174.900 -0.015 0.000 1.047 144 G CA 0.105 45.190 45.100 -0.025 0.000 0.869 144 G HN 0.124 nan 8.290 nan 0.000 0.502 145 V N 0.237 120.141 119.914 -0.017 0.000 2.567 145 V HA 0.742 4.861 4.120 -0.000 0.000 0.289 145 V C 0.631 176.728 176.094 0.005 0.000 1.049 145 V CA 0.140 62.438 62.300 -0.003 0.000 0.969 145 V CB 1.804 33.624 31.823 -0.005 0.000 0.995 145 V HN 0.516 nan 8.190 nan 0.000 0.471 146 S N 4.176 119.885 115.700 0.014 0.000 2.595 146 S HA 0.595 5.065 4.470 -0.000 0.000 0.281 146 S C -2.881 171.737 174.600 0.030 0.000 1.117 146 S CA -1.270 56.941 58.200 0.019 0.000 0.873 146 S CB 2.090 65.298 63.200 0.014 0.000 1.108 146 S HN 0.538 nan 8.310 nan 0.000 0.477 147 P HA 0.240 nan 4.420 nan 0.000 0.265 147 P C 0.953 178.274 177.300 0.036 0.000 1.187 147 P CA 1.192 64.318 63.100 0.044 0.000 0.766 147 P CB 0.126 31.851 31.700 0.043 0.000 0.820 148 G N 1.438 110.263 108.800 0.041 0.000 2.234 148 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.235 148 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.235 148 G C 0.176 175.095 174.900 0.032 0.000 0.997 148 G CA -0.164 44.957 45.100 0.035 0.000 0.623 148 G HN 0.503 nan 8.290 nan 0.000 0.514 149 D N 0.690 121.110 120.400 0.032 0.000 2.372 149 D HA 0.543 5.183 4.640 -0.000 0.000 0.243 149 D C 1.140 177.459 176.300 0.032 0.000 1.297 149 D CA 0.412 54.429 54.000 0.029 0.000 0.958 149 D CB 0.358 41.174 40.800 0.025 0.000 1.114 149 D HN 0.804 nan 8.370 nan 0.000 0.496 150 R N -0.400 120.116 120.500 0.026 0.000 2.744 150 R HA 0.629 4.969 4.340 -0.000 0.000 0.279 150 R C -1.443 174.864 176.300 0.011 0.000 0.977 150 R CA -0.995 55.118 56.100 0.022 0.000 0.906 150 R CB 1.020 31.332 30.300 0.020 0.000 1.197 150 R HN 0.266 nan 8.270 nan 0.000 0.463 151 L N 1.518 122.739 121.223 -0.003 0.000 2.289 151 L HA 0.574 4.913 4.340 -0.000 0.000 0.285 151 L C -0.413 176.428 176.870 -0.049 0.000 1.049 151 L CA 0.411 55.232 54.840 -0.031 0.000 0.804 151 L CB 1.377 43.399 42.059 -0.062 0.000 1.195 151 L HN 1.034 nan 8.230 nan 0.000 0.428 152 E N 2.588 122.760 120.200 -0.046 0.000 2.288 152 E HA 0.856 5.206 4.350 -0.000 0.000 0.268 152 E C -0.444 176.122 176.600 -0.057 0.000 0.885 152 E CA -0.269 56.104 56.400 -0.045 0.000 0.767 152 E CB 1.742 31.429 29.700 -0.022 0.000 1.220 152 E HN 1.125 nan 8.360 nan 0.000 0.427 153 G N -1.368 107.396 108.800 -0.059 0.000 2.427 153 G HA2 0.643 4.603 3.960 -0.000 0.000 0.306 153 G HA3 0.643 4.603 3.960 -0.000 0.000 0.306 153 G C 1.052 175.926 174.900 -0.044 0.000 1.280 153 G CA 0.573 45.639 45.100 -0.057 0.000 0.837 153 G HN 1.473 nan 8.290 nan 0.000 0.482 154 A N -0.681 122.116 122.820 -0.037 0.000 1.882 154 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 154 A C 2.330 179.909 177.584 -0.009 0.000 1.253 154 A CA 3.310 55.335 52.037 -0.020 0.000 0.664 154 A CB -1.155 17.834 19.000 -0.017 0.000 0.838 154 A HN 2.006 nan 8.150 nan 0.000 0.460 155 G N -2.451 106.345 108.800 -0.008 0.000 3.371 155 G HA2 0.432 4.392 3.960 -0.000 0.000 0.248 155 G HA3 0.432 4.392 3.960 -0.000 0.000 0.248 155 G C -0.278 174.643 174.900 0.035 0.000 1.161 155 G CA 0.127 45.245 45.100 0.030 0.000 0.796 155 G HN 0.361 nan 8.290 nan 0.000 0.539 156 L N 1.431 122.649 121.223 -0.009 0.000 2.555 156 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 156 L C -2.358 174.502 176.870 -0.017 0.000 0.972 156 L CA -2.369 52.453 54.840 -0.029 0.000 0.876 156 L CB 2.457 44.426 42.059 -0.151 0.000 1.216 156 L HN -0.136 nan 8.230 nan 0.000 0.415 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.123 63.100 0.039 0.000 0.800 157 P CB 0.000 31.721 31.700 0.035 0.000 0.726