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 1fkl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFVL DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPNATLIFD DATA SEQUENCE VELLKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.975 3.960 0.026 0.000 0.244 1 G C 0.000 174.491 174.900 -0.682 0.000 0.946 1 G CA 0.000 44.416 45.100 -1.139 0.000 0.502 2 V N 0.508 120.172 119.914 -0.417 0.000 2.588 2 V HA 0.773 4.908 4.120 0.026 0.000 0.304 2 V C -0.799 175.240 176.094 -0.093 0.000 1.042 2 V CA -0.490 61.722 62.300 -0.146 0.000 0.877 2 V CB 1.555 33.364 31.823 -0.024 0.000 0.996 2 V HN 0.928 nan 8.190 nan 0.000 0.425 3 Q N 4.454 124.223 119.800 -0.052 0.000 2.293 3 Q HA 0.685 5.040 4.340 0.026 0.000 0.261 3 Q C -1.795 174.195 176.000 -0.017 0.000 0.960 3 Q CA -0.606 55.176 55.803 -0.034 0.000 0.882 3 Q CB 2.108 30.830 28.738 -0.028 0.000 1.275 3 Q HN 0.674 nan 8.270 nan 0.000 0.445 4 V N 4.502 124.409 119.914 -0.013 0.000 2.357 4 V HA 0.335 4.471 4.120 0.026 0.000 0.284 4 V C -0.749 175.344 176.094 -0.002 0.000 1.018 4 V CA -0.512 61.783 62.300 -0.009 0.000 0.841 4 V CB 1.478 33.298 31.823 -0.004 0.000 0.991 4 V HN 0.819 nan 8.190 nan 0.000 0.437 5 E N 2.559 122.759 120.200 -0.001 0.000 2.165 5 E HA 0.385 4.751 4.350 0.026 0.000 0.266 5 E C -0.590 176.012 176.600 0.002 0.000 0.889 5 E CA -0.603 55.798 56.400 0.002 0.000 0.756 5 E CB 1.896 31.597 29.700 0.002 0.000 1.131 5 E HN 0.567 nan 8.360 nan 0.000 0.411 6 T N 3.396 117.952 114.554 0.004 0.000 2.834 6 T HA 0.128 4.494 4.350 0.026 0.000 0.298 6 T C 1.263 175.964 174.700 0.001 0.000 0.966 6 T CA 0.224 62.325 62.100 0.003 0.000 1.141 6 T CB 0.374 69.246 68.868 0.006 0.000 0.905 6 T HN 0.412 nan 8.240 nan 0.000 0.535 7 I N 1.441 122.012 120.570 0.000 0.000 2.556 7 I HA 0.082 4.268 4.170 0.026 0.000 0.251 7 I C 0.947 177.064 176.117 -0.000 0.000 1.105 7 I CA 0.518 61.818 61.300 0.001 0.000 1.436 7 I CB 0.377 38.379 38.000 0.003 0.000 1.139 7 I HN 0.413 nan 8.210 nan 0.000 0.438 8 S N 1.231 116.930 115.700 -0.002 0.000 2.575 8 S HA 0.392 4.878 4.470 0.026 0.000 0.278 8 S C -2.547 172.048 174.600 -0.010 0.000 1.139 8 S CA -0.960 57.238 58.200 -0.004 0.000 0.954 8 S CB 2.189 65.387 63.200 -0.003 0.000 1.054 8 S HN -0.073 nan 8.310 nan 0.000 0.483 9 P HA 0.248 nan 4.420 nan 0.000 0.271 9 P C 0.256 177.535 177.300 -0.035 0.000 1.218 9 P CA -0.065 63.024 63.100 -0.018 0.000 0.780 9 P CB 0.473 32.167 31.700 -0.010 0.000 0.901 10 G N 1.766 110.529 108.800 -0.061 0.000 2.509 10 G HA2 0.151 4.126 3.960 0.026 0.000 0.269 10 G HA3 0.151 4.126 3.960 0.026 0.000 0.269 10 G C 0.510 175.351 174.900 -0.098 0.000 1.416 10 G CA -0.284 44.758 45.100 -0.097 0.000 1.052 10 G HN 0.513 nan 8.290 nan 0.000 0.542 11 D N -1.994 118.327 120.400 -0.132 0.000 2.363 11 D HA 0.131 4.787 4.640 0.026 0.000 0.220 11 D C 1.661 177.904 176.300 -0.094 0.000 0.994 11 D CA 0.858 54.799 54.000 -0.098 0.000 0.890 11 D CB -0.415 40.331 40.800 -0.092 0.000 0.906 11 D HN 1.118 nan 8.370 nan 0.000 0.530 12 G N 0.604 109.311 108.800 -0.155 0.000 2.168 12 G HA2 -0.379 3.596 3.960 0.026 0.000 0.257 12 G HA3 -0.379 3.596 3.960 0.026 0.000 0.257 12 G C 1.040 175.954 174.900 0.024 0.000 0.997 12 G CA 0.621 45.688 45.100 -0.055 0.000 0.708 12 G HN 0.506 nan 8.290 nan 0.000 0.520 13 R N -1.759 118.667 120.500 -0.124 0.000 2.716 13 R HA 0.128 4.484 4.340 0.026 0.000 0.186 13 R C 0.135 176.463 176.300 0.046 0.000 0.830 13 R CA 0.652 56.784 56.100 0.053 0.000 1.059 13 R CB 0.336 30.648 30.300 0.020 0.000 1.531 13 R HN 0.244 nan 8.270 nan 0.000 0.633 14 T N 2.378 116.829 114.554 -0.171 0.000 2.811 14 T HA 0.425 4.791 4.350 0.026 0.000 0.309 14 T C -0.850 173.709 174.700 -0.236 0.000 1.005 14 T CA -0.010 62.026 62.100 -0.108 0.000 0.955 14 T CB 0.086 68.896 68.868 -0.097 0.000 0.970 14 T HN -0.105 nan 8.240 nan 0.000 0.496 15 F N 4.209 124.154 119.950 -0.008 0.000 2.480 15 F HA 0.467 5.012 4.527 0.029 0.000 0.329 15 F C -1.780 174.012 175.800 -0.013 0.000 1.091 15 F CA -2.683 55.312 58.000 -0.007 0.000 0.972 15 F CB 1.168 40.166 39.000 -0.003 0.000 1.150 15 F HN 0.303 nan 8.300 nan 0.000 0.467 16 P HA 0.084 nan 4.420 nan 0.000 0.269 16 P C -0.963 176.377 177.300 0.067 0.000 1.215 16 P CA -0.248 62.889 63.100 0.062 0.000 0.780 16 P CB 0.765 32.481 31.700 0.027 0.000 0.898 17 K N 2.028 122.444 120.400 0.026 0.000 2.208 17 K HA 0.392 4.728 4.320 0.026 0.000 0.247 17 K C 0.417 177.019 176.600 0.004 0.000 0.953 17 K CA -1.003 55.296 56.287 0.020 0.000 0.837 17 K CB 1.636 34.143 32.500 0.012 0.000 1.131 17 K HN 0.386 nan 8.250 nan 0.000 0.431 18 R N -0.180 120.327 120.500 0.011 0.000 2.522 18 R HA 0.159 4.515 4.340 0.026 0.000 0.284 18 R C 0.960 177.255 176.300 -0.007 0.000 1.032 18 R CA 1.536 57.642 56.100 0.009 0.000 1.049 18 R CB 0.055 30.365 30.300 0.017 0.000 0.956 18 R HN 0.973 nan 8.270 nan 0.000 0.422 19 G N 1.748 110.537 108.800 -0.018 0.000 2.254 19 G HA2 -0.270 3.706 3.960 0.026 0.000 0.225 19 G HA3 -0.270 3.706 3.960 0.026 0.000 0.225 19 G C 0.121 174.988 174.900 -0.055 0.000 1.003 19 G CA -0.375 44.708 45.100 -0.029 0.000 0.622 19 G HN 0.560 nan 8.290 nan 0.000 0.507 20 Q N 0.873 120.631 119.800 -0.069 0.000 2.354 20 Q HA 0.507 4.863 4.340 0.026 0.000 0.244 20 Q C -0.236 175.662 176.000 -0.169 0.000 0.969 20 Q CA 0.377 56.122 55.803 -0.096 0.000 0.885 20 Q CB 0.754 29.442 28.738 -0.083 0.000 1.241 20 Q HN 0.208 nan 8.270 nan 0.000 0.461 21 T N 1.530 115.983 114.554 -0.169 0.000 2.771 21 T HA 0.236 4.602 4.350 0.026 0.000 0.291 21 T C -0.505 174.036 174.700 -0.266 0.000 0.954 21 T CA -0.430 61.527 62.100 -0.238 0.000 1.045 21 T CB 0.188 68.957 68.868 -0.164 0.000 0.917 21 T HN 0.539 nan 8.240 nan 0.000 0.484 22 C N 4.064 123.098 119.300 -0.443 0.000 2.330 22 C HA 0.594 5.069 4.460 0.026 0.000 0.344 22 C C 0.377 175.268 174.990 -0.164 0.000 1.273 22 C CA -0.893 57.929 59.018 -0.328 0.000 1.879 22 C CB 0.069 27.506 27.740 -0.504 0.000 2.376 22 C HN 0.637 nan 8.230 nan 0.000 0.534 23 V N 5.217 125.101 119.914 -0.050 0.000 2.357 23 V HA 0.651 4.787 4.120 0.026 0.000 0.284 23 V C 0.073 176.215 176.094 0.080 0.000 1.018 23 V CA -0.161 62.143 62.300 0.006 0.000 0.841 23 V CB 1.123 32.925 31.823 -0.034 0.000 0.991 23 V HN 0.804 nan 8.190 nan 0.000 0.437 24 V N 1.605 121.633 119.914 0.190 0.000 3.130 24 V HA 0.705 4.840 4.120 0.026 0.000 0.310 24 V C -1.036 175.184 176.094 0.210 0.000 1.158 24 V CA -0.724 61.726 62.300 0.250 0.000 1.029 24 V CB 2.502 34.587 31.823 0.437 0.000 1.057 24 V HN 0.755 nan 8.190 nan 0.000 0.436 25 H N 1.697 120.925 119.070 0.264 0.000 2.529 25 H HA 0.768 5.340 4.556 0.026 0.000 0.348 25 H C -1.307 174.194 175.328 0.288 0.000 1.152 25 H CA -0.035 56.143 56.048 0.215 0.000 1.202 25 H CB 1.862 31.684 29.762 0.099 0.000 1.562 25 H HN 0.939 nan 8.280 nan 0.000 0.515 26 Y N -1.063 119.446 120.300 0.349 0.000 2.597 26 Y HA 0.599 5.166 4.550 0.028 0.000 0.340 26 Y C -1.291 174.730 175.900 0.202 0.000 1.097 26 Y CA -0.883 57.389 58.100 0.287 0.000 1.037 26 Y CB 1.222 39.953 38.460 0.452 0.000 1.305 26 Y HN 0.355 nan 8.280 nan 0.000 0.463 27 T N 1.863 116.606 114.554 0.315 0.000 2.881 27 T HA 0.708 5.074 4.350 0.026 0.000 0.290 27 T C -0.385 174.372 174.700 0.096 0.000 1.000 27 T CA -0.497 61.659 62.100 0.094 0.000 0.978 27 T CB 1.507 70.357 68.868 -0.030 0.000 0.997 27 T HN 1.127 nan 8.240 nan 0.000 0.443 28 G N 2.638 111.275 108.800 -0.272 0.000 2.452 28 G HA2 0.768 4.743 3.960 0.026 0.000 0.324 28 G HA3 0.768 4.743 3.960 0.026 0.000 0.324 28 G C -0.704 173.401 174.900 -1.324 0.000 1.214 28 G CA -0.928 43.520 45.100 -1.086 0.000 0.947 28 G HN 0.824 nan 8.290 nan 0.000 0.478 29 M N 1.104 120.169 119.600 -0.892 0.000 2.569 29 M HA 0.609 5.105 4.480 0.026 0.000 0.279 29 M C -1.517 174.794 176.300 0.017 0.000 1.253 29 M CA -0.975 54.089 55.300 -0.394 0.000 0.867 29 M CB 1.848 34.323 32.600 -0.210 0.000 1.727 29 M HN 0.224 nan 8.290 nan 0.000 0.467 30 L N 1.586 122.914 121.223 0.175 0.000 2.380 30 L HA 0.313 4.669 4.340 0.026 0.000 0.273 30 L C 0.495 177.402 176.870 0.062 0.000 1.138 30 L CA -0.218 54.712 54.840 0.150 0.000 0.832 30 L CB 0.756 42.892 42.059 0.128 0.000 1.124 30 L HN 0.810 nan 8.230 nan 0.000 0.454 31 E N 2.984 123.215 120.200 0.053 0.000 2.493 31 E HA -0.120 4.246 4.350 0.026 0.000 0.255 31 E C -0.407 176.208 176.600 0.025 0.000 0.999 31 E CA -0.048 56.370 56.400 0.031 0.000 0.934 31 E CB 0.228 29.949 29.700 0.035 0.000 0.940 31 E HN 0.557 nan 8.360 nan 0.000 0.473 32 D N 2.152 122.560 120.400 0.014 0.000 2.837 32 D HA -0.178 4.477 4.640 0.026 0.000 0.230 32 D C -0.119 176.191 176.300 0.015 0.000 1.152 32 D CA 1.352 55.359 54.000 0.011 0.000 0.736 32 D CB -1.319 39.488 40.800 0.012 0.000 1.084 32 D HN 0.573 nan 8.370 nan 0.000 0.429 33 G N -0.708 108.104 108.800 0.019 0.000 3.166 33 G HA2 0.570 4.545 3.960 0.026 0.000 0.267 33 G HA3 0.570 4.545 3.960 0.026 0.000 0.267 33 G C -0.591 174.324 174.900 0.025 0.000 1.256 33 G CA -0.458 44.659 45.100 0.029 0.000 0.859 33 G HN 0.208 nan 8.290 nan 0.000 0.590 34 K N 0.149 120.576 120.400 0.046 0.000 2.237 34 K HA 0.413 4.749 4.320 0.026 0.000 0.270 34 K C -0.018 176.606 176.600 0.041 0.000 1.015 34 K CA -0.577 55.735 56.287 0.042 0.000 0.949 34 K CB 1.608 34.142 32.500 0.058 0.000 0.976 34 K HN 0.396 nan 8.250 nan 0.000 0.472 35 K N 2.755 123.140 120.400 -0.025 0.000 2.322 35 K HA 0.040 4.376 4.320 0.026 0.000 0.283 35 K C -0.391 176.180 176.600 -0.049 0.000 1.042 35 K CA -0.493 55.715 56.287 -0.133 0.000 0.958 35 K CB 0.283 32.705 32.500 -0.130 0.000 0.984 35 K HN 0.817 nan 8.250 nan 0.000 0.473 36 F N 0.685 120.617 119.950 -0.029 0.000 2.712 36 F HA 0.427 4.969 4.527 0.024 0.000 0.297 36 F C -0.274 175.536 175.800 0.017 0.000 1.114 36 F CA -0.740 57.254 58.000 -0.010 0.000 1.305 36 F CB 0.445 39.434 39.000 -0.018 0.000 1.086 36 F HN 0.423 nan 8.300 nan 0.000 0.599 37 D N -0.368 119.934 120.400 -0.164 0.000 2.663 37 D HA 0.462 5.118 4.640 0.026 0.000 0.233 37 D C -1.620 174.617 176.300 -0.105 0.000 1.240 37 D CA -0.269 53.740 54.000 0.014 0.000 0.774 37 D CB 2.328 43.307 40.800 0.298 0.000 1.443 37 D HN 0.006 nan 8.370 nan 0.000 0.441 38 S N 0.285 115.891 115.700 -0.157 0.000 2.603 38 S HA 0.391 4.876 4.470 0.026 0.000 0.274 38 S C 0.471 174.863 174.600 -0.347 0.000 1.168 38 S CA 0.060 58.089 58.200 -0.285 0.000 0.963 38 S CB 0.906 64.002 63.200 -0.173 0.000 1.078 38 S HN 0.443 nan 8.310 nan 0.000 0.477 39 S N 4.470 119.844 115.700 -0.544 0.000 2.522 39 S HA 0.070 4.556 4.470 0.026 0.000 0.227 39 S C 1.592 176.169 174.600 -0.039 0.000 0.986 39 S CA -0.045 58.028 58.200 -0.211 0.000 0.929 39 S CB -0.213 62.935 63.200 -0.087 0.000 0.769 39 S HN 0.735 nan 8.310 nan 0.000 0.529 40 R N 1.383 121.770 120.500 -0.188 0.000 2.092 40 R HA -0.026 4.329 4.340 0.026 0.000 0.231 40 R C 1.337 177.539 176.300 -0.164 0.000 1.119 40 R CA 1.468 57.370 56.100 -0.330 0.000 0.970 40 R CB -0.394 29.710 30.300 -0.326 0.000 0.864 40 R HN 0.409 nan 8.270 nan 0.000 0.440 41 D N 0.260 120.591 120.400 -0.115 0.000 2.221 41 D HA -0.145 4.511 4.640 0.026 0.000 0.204 41 D C 1.494 177.775 176.300 -0.033 0.000 0.982 41 D CA 1.212 55.172 54.000 -0.068 0.000 0.857 41 D CB -0.025 40.740 40.800 -0.059 0.000 0.934 41 D HN 0.236 nan 8.370 nan 0.000 0.475 42 R N 0.042 120.535 120.500 -0.013 0.000 2.312 42 R HA 0.065 4.421 4.340 0.026 0.000 0.205 42 R C 0.363 176.695 176.300 0.053 0.000 0.904 42 R CA -0.249 55.866 56.100 0.025 0.000 1.052 42 R CB -0.046 30.280 30.300 0.043 0.000 1.014 42 R HN -0.082 nan 8.270 nan 0.000 0.503 43 N N 2.515 121.248 118.700 0.054 0.000 2.718 43 N HA -0.220 4.535 4.740 0.026 0.000 0.268 43 N C -1.021 174.604 175.510 0.191 0.000 0.965 43 N CA 1.116 54.243 53.050 0.129 0.000 0.817 43 N CB -0.577 37.950 38.487 0.067 0.000 0.914 43 N HN 0.285 nan 8.380 nan 0.000 0.558 44 K N 0.697 121.235 120.400 0.230 0.000 2.579 44 K HA 0.453 4.789 4.320 0.026 0.000 0.250 44 K C -2.762 173.916 176.600 0.130 0.000 0.952 44 K CA -1.889 54.486 56.287 0.147 0.000 0.857 44 K CB 1.595 34.161 32.500 0.110 0.000 1.123 44 K HN -0.092 nan 8.250 nan 0.000 0.433 45 P HA 0.010 nan 4.420 nan 0.000 0.269 45 P C -1.133 176.226 177.300 0.099 0.000 1.215 45 P CA -0.219 62.744 63.100 -0.229 0.000 0.780 45 P CB 0.309 31.844 31.700 -0.275 0.000 0.898 46 F N 2.944 122.943 119.950 0.081 0.000 2.399 46 F HA 0.434 4.975 4.527 0.024 0.000 0.334 46 F C -0.019 175.911 175.800 0.217 0.000 1.097 46 F CA -0.291 57.841 58.000 0.221 0.000 1.076 46 F CB 1.015 40.289 39.000 0.457 0.000 1.162 46 F HN 0.107 nan 8.300 nan 0.000 0.495 47 K N 6.638 126.677 120.400 -0.601 0.000 2.371 47 K HA 0.576 4.911 4.320 0.026 0.000 0.251 47 K C -1.650 174.613 176.600 -0.561 0.000 0.934 47 K CA -0.736 55.306 56.287 -0.409 0.000 0.798 47 K CB 2.555 34.916 32.500 -0.233 0.000 1.204 47 K HN 0.603 nan 8.250 nan 0.000 0.427 48 F N -1.945 117.772 119.950 -0.388 0.000 2.668 48 F HA 0.507 5.049 4.527 0.024 0.000 0.309 48 F C -1.409 174.338 175.800 -0.089 0.000 1.117 48 F CA -1.306 56.544 58.000 -0.250 0.000 0.951 48 F CB 0.720 39.640 39.000 -0.135 0.000 1.323 48 F HN 0.106 nan 8.300 nan 0.000 0.451 49 V N 3.627 123.473 119.914 -0.114 0.000 2.383 49 V HA 0.320 4.455 4.120 0.026 0.000 0.275 49 V C -0.106 175.949 176.094 -0.066 0.000 1.036 49 V CA -0.596 61.602 62.300 -0.171 0.000 0.889 49 V CB 1.090 32.878 31.823 -0.058 0.000 0.985 49 V HN 0.817 nan 8.190 nan 0.000 0.459 50 L N 5.112 126.226 121.223 -0.182 0.000 2.416 50 L HA 0.607 4.962 4.340 0.026 0.000 0.272 50 L C 1.163 178.080 176.870 0.079 0.000 1.161 50 L CA 1.845 56.713 54.840 0.046 0.000 0.845 50 L CB 0.697 42.754 42.059 -0.003 0.000 1.119 50 L HN 0.945 nan 8.230 nan 0.000 0.464 51 G N 2.979 111.857 108.800 0.129 0.000 2.175 51 G HA2 -0.276 3.700 3.960 0.026 0.000 0.244 51 G HA3 -0.276 3.700 3.960 0.026 0.000 0.244 51 G C 0.796 175.733 174.900 0.061 0.000 0.982 51 G CA 0.330 45.475 45.100 0.076 0.000 0.641 51 G HN 0.562 nan 8.290 nan 0.000 0.527 52 K N 0.446 120.893 120.400 0.078 0.000 2.399 52 K HA 0.455 4.790 4.320 0.026 0.000 0.204 52 K C 1.217 177.847 176.600 0.050 0.000 1.023 52 K CA 0.247 56.567 56.287 0.054 0.000 1.127 52 K CB 0.140 32.669 32.500 0.049 0.000 0.856 52 K HN 0.543 nan 8.250 nan 0.000 0.514 53 Q N -0.216 119.616 119.800 0.053 0.000 2.457 53 Q HA -0.285 4.070 4.340 0.026 0.000 0.283 53 Q C 0.003 176.013 176.000 0.017 0.000 1.234 53 Q CA 0.847 56.663 55.803 0.021 0.000 0.877 53 Q CB -1.383 27.355 28.738 0.001 0.000 1.250 53 Q HN 0.457 nan 8.270 nan 0.000 0.481 54 E N -0.534 119.695 120.200 0.049 0.000 2.230 54 E HA 0.004 4.370 4.350 0.026 0.000 0.192 54 E C 0.958 177.538 176.600 -0.032 0.000 0.987 54 E CA 1.119 57.543 56.400 0.039 0.000 0.841 54 E CB 0.475 30.234 29.700 0.099 0.000 0.783 54 E HN 0.412 nan 8.360 nan 0.000 0.481 55 V N -0.814 119.041 119.914 -0.100 0.000 3.113 55 V HA 0.410 4.546 4.120 0.026 0.000 0.316 55 V C 0.288 176.231 176.094 -0.252 0.000 1.125 55 V CA -1.518 60.610 62.300 -0.288 0.000 1.026 55 V CB 1.365 32.830 31.823 -0.598 0.000 1.080 55 V HN 0.115 nan 8.190 nan 0.000 0.444 56 I N -1.046 119.309 120.570 -0.358 0.000 2.948 56 I HA 0.311 4.497 4.170 0.026 0.000 0.290 56 I C 1.712 177.735 176.117 -0.157 0.000 1.226 56 I CA -0.127 60.993 61.300 -0.300 0.000 1.413 56 I CB 0.202 37.936 38.000 -0.442 0.000 1.352 56 I HN 0.864 nan 8.210 nan 0.000 0.597 57 R N 3.527 123.936 120.500 -0.152 0.000 2.091 57 R HA -0.116 4.240 4.340 0.026 0.000 0.238 57 R C 2.122 178.461 176.300 0.064 0.000 1.136 57 R CA 2.064 58.092 56.100 -0.120 0.000 0.959 57 R CB -0.845 29.231 30.300 -0.373 0.000 0.856 57 R HN 1.019 nan 8.270 nan 0.000 0.437 58 G N -0.760 108.147 108.800 0.178 0.000 2.450 58 G HA2 -0.259 3.716 3.960 0.026 0.000 0.220 58 G HA3 -0.259 3.716 3.960 0.026 0.000 0.220 58 G C 0.750 175.761 174.900 0.185 0.000 1.130 58 G CA 0.736 46.006 45.100 0.283 0.000 0.760 58 G HN 0.399 nan 8.290 nan 0.000 0.557 59 W N 0.870 122.080 121.300 -0.150 0.000 2.443 59 W HA 0.174 4.847 4.660 0.022 0.000 0.296 59 W C 2.609 179.078 176.519 -0.084 0.000 1.202 59 W CA 0.797 58.007 57.345 -0.224 0.000 1.312 59 W CB -0.000 29.168 29.460 -0.487 0.000 1.120 59 W HN 0.120 nan 8.180 nan 0.000 0.536 60 E N 0.351 120.657 120.200 0.177 0.000 2.070 60 E HA -0.230 4.135 4.350 0.026 0.000 0.197 60 E C 1.691 178.385 176.600 0.158 0.000 1.004 60 E CA 1.803 58.313 56.400 0.184 0.000 0.805 60 E CB -0.430 29.335 29.700 0.109 0.000 0.744 60 E HN 0.516 nan 8.360 nan 0.000 0.451 61 E N -0.521 119.762 120.200 0.138 0.000 2.250 61 E HA 0.010 4.375 4.350 0.026 0.000 0.192 61 E C 2.067 178.723 176.600 0.093 0.000 0.986 61 E CA 0.514 56.990 56.400 0.127 0.000 0.849 61 E CB 0.061 29.867 29.700 0.178 0.000 0.797 61 E HN 0.239 nan 8.360 nan 0.000 0.482 62 G N 1.075 109.911 108.800 0.062 0.000 2.404 62 G HA2 -0.180 3.796 3.960 0.026 0.000 0.214 62 G HA3 -0.180 3.796 3.960 0.026 0.000 0.214 62 G C 1.705 176.598 174.900 -0.011 0.000 1.189 62 G CA 0.394 45.490 45.100 -0.007 0.000 0.789 62 G HN 0.086 nan 8.290 nan 0.000 0.533 63 V N 1.690 121.601 119.914 -0.007 0.000 2.515 63 V HA -0.040 4.096 4.120 0.026 0.000 0.250 63 V C 3.247 179.412 176.094 0.118 0.000 1.058 63 V CA 1.605 63.932 62.300 0.045 0.000 1.064 63 V CB -0.606 31.319 31.823 0.170 0.000 0.675 63 V HN 0.447 nan 8.190 nan 0.000 0.461 64 A N 0.789 123.690 122.820 0.136 0.000 2.070 64 A HA -0.236 4.099 4.320 0.026 0.000 0.220 64 A C 2.077 179.759 177.584 0.163 0.000 1.159 64 A CA 1.676 53.795 52.037 0.137 0.000 0.656 64 A CB -0.376 18.688 19.000 0.107 0.000 0.800 64 A HN 0.784 nan 8.150 nan 0.000 0.453 65 Q N -1.312 118.576 119.800 0.146 0.000 2.246 65 Q HA 0.409 4.764 4.340 0.026 0.000 0.202 65 Q C 0.040 176.236 176.000 0.327 0.000 0.883 65 Q CA -0.227 55.691 55.803 0.192 0.000 0.952 65 Q CB -0.056 28.734 28.738 0.086 0.000 1.078 65 Q HN 0.581 nan 8.270 nan 0.000 0.493 66 M N 1.770 121.512 119.600 0.238 0.000 2.423 66 M HA 0.345 4.841 4.480 0.026 0.000 0.335 66 M C -0.255 175.978 176.300 -0.111 0.000 1.177 66 M CA -0.686 54.666 55.300 0.086 0.000 1.038 66 M CB 2.067 34.673 32.600 0.009 0.000 1.641 66 M HN 0.164 nan 8.290 nan 0.000 0.455 67 S N 0.969 116.428 115.700 -0.401 0.000 2.690 67 S HA 0.622 5.108 4.470 0.026 0.000 0.291 67 S C -0.243 174.172 174.600 -0.307 0.000 1.138 67 S CA -1.058 56.734 58.200 -0.680 0.000 1.013 67 S CB 1.290 63.901 63.200 -0.981 0.000 1.053 67 S HN 0.468 nan 8.310 nan 0.000 0.539 68 V N 2.019 121.783 119.914 -0.250 0.000 2.599 68 V HA 0.441 4.577 4.120 0.026 0.000 0.300 68 V C 1.653 177.682 176.094 -0.109 0.000 1.034 68 V CA 1.553 63.772 62.300 -0.134 0.000 1.115 68 V CB -0.228 31.532 31.823 -0.105 0.000 0.934 68 V HN 1.513 nan 8.190 nan 0.000 0.485 69 G N 3.276 112.036 108.800 -0.067 0.000 2.234 69 G HA2 -0.254 3.721 3.960 0.026 0.000 0.235 69 G HA3 -0.254 3.721 3.960 0.026 0.000 0.235 69 G C 0.339 175.215 174.900 -0.040 0.000 0.997 69 G CA 0.342 45.415 45.100 -0.045 0.000 0.623 69 G HN 0.748 nan 8.290 nan 0.000 0.514 70 Q N 0.530 120.294 119.800 -0.060 0.000 2.352 70 Q HA 0.537 4.892 4.340 0.026 0.000 0.260 70 Q C 0.297 176.284 176.000 -0.022 0.000 0.976 70 Q CA -0.364 55.412 55.803 -0.046 0.000 0.881 70 Q CB 0.420 29.119 28.738 -0.064 0.000 1.235 70 Q HN 0.468 nan 8.270 nan 0.000 0.419 71 R N 1.733 122.226 120.500 -0.011 0.000 2.494 71 R HA 0.735 5.091 4.340 0.026 0.000 0.305 71 R C -1.893 174.403 176.300 -0.005 0.000 0.959 71 R CA -0.238 55.862 56.100 0.000 0.000 0.864 71 R CB 1.566 31.873 30.300 0.011 0.000 1.159 71 R HN 0.653 nan 8.270 nan 0.000 0.446 72 A N 3.664 126.478 122.820 -0.010 0.000 2.572 72 A HA 0.386 4.721 4.320 0.026 0.000 0.295 72 A C -1.578 176.002 177.584 -0.007 0.000 1.072 72 A CA -0.862 51.168 52.037 -0.013 0.000 0.691 72 A CB 1.724 20.709 19.000 -0.025 0.000 1.291 72 A HN 0.675 nan 8.150 nan 0.000 0.404 73 K N 2.079 122.480 120.400 0.003 0.000 2.248 73 K HA 0.580 4.916 4.320 0.026 0.000 0.281 73 K C -1.352 175.257 176.600 0.015 0.000 1.054 73 K CA -0.263 56.035 56.287 0.018 0.000 0.903 73 K CB 0.317 32.826 32.500 0.015 0.000 1.077 73 K HN 0.640 nan 8.250 nan 0.000 0.474 74 L N 4.213 125.458 121.223 0.038 0.000 2.287 74 L HA 0.310 4.666 4.340 0.026 0.000 0.287 74 L C -0.299 176.629 176.870 0.097 0.000 1.022 74 L CA -0.749 54.114 54.840 0.037 0.000 0.814 74 L CB 1.835 43.885 42.059 -0.014 0.000 1.217 74 L HN 0.639 nan 8.230 nan 0.000 0.420 75 T N 4.730 119.322 114.554 0.062 0.000 2.758 75 T HA 0.596 4.962 4.350 0.026 0.000 0.285 75 T C -0.062 174.680 174.700 0.070 0.000 0.981 75 T CA -0.193 61.950 62.100 0.070 0.000 0.965 75 T CB 1.152 70.040 68.868 0.033 0.000 0.927 75 T HN 0.288 nan 8.240 nan 0.000 0.448 76 I N 3.160 123.803 120.570 0.121 0.000 2.418 76 I HA 0.306 4.491 4.170 0.026 0.000 0.287 76 I C 0.769 176.946 176.117 0.101 0.000 1.008 76 I CA -0.818 60.555 61.300 0.122 0.000 1.104 76 I CB 1.870 40.012 38.000 0.237 0.000 1.264 76 I HN 0.643 nan 8.210 nan 0.000 0.438 77 S N 5.654 121.381 115.700 0.046 0.000 2.593 77 S HA 0.308 4.793 4.470 0.026 0.000 0.269 77 S C -1.931 172.736 174.600 0.113 0.000 1.334 77 S CA -0.991 57.243 58.200 0.058 0.000 1.015 77 S CB 0.858 64.061 63.200 0.005 0.000 0.912 77 S HN 0.377 nan 8.310 nan 0.000 0.541 78 P HA -0.157 nan 4.420 nan 0.000 0.216 78 P C 1.080 178.442 177.300 0.103 0.000 1.150 78 P CA 1.507 64.666 63.100 0.099 0.000 0.843 78 P CB -0.183 31.566 31.700 0.082 0.000 0.787 79 D N -2.226 118.254 120.400 0.133 0.000 2.348 79 D HA -0.173 4.483 4.640 0.026 0.000 0.216 79 D C 0.887 177.283 176.300 0.161 0.000 0.970 79 D CA 0.922 55.005 54.000 0.137 0.000 0.889 79 D CB -0.775 40.121 40.800 0.160 0.000 0.912 79 D HN 0.220 nan 8.370 nan 0.000 0.524 80 Y N 0.299 120.587 120.300 -0.020 0.000 2.485 80 Y HA 0.502 5.053 4.550 0.001 0.000 0.260 80 Y C 1.440 177.286 175.900 -0.090 0.000 1.173 80 Y CA -0.333 57.746 58.100 -0.034 0.000 1.252 80 Y CB 0.703 39.162 38.460 -0.002 0.000 1.123 80 Y HN 0.172 nan 8.280 nan 0.000 0.524 81 A N -1.588 121.215 122.820 -0.028 0.000 2.677 81 A HA 0.339 4.675 4.320 0.026 0.000 0.197 81 A C -0.124 177.205 177.584 -0.425 0.000 1.471 81 A CA -0.077 51.803 52.037 -0.261 0.000 1.527 81 A CB -0.128 18.840 19.000 -0.054 0.000 1.695 81 A HN 0.068 nan 8.150 nan 0.000 0.557 82 Y N 0.871 121.194 120.300 0.038 0.000 2.467 82 Y HA 0.427 4.995 4.550 0.030 0.000 0.250 82 Y C 1.708 177.620 175.900 0.020 0.000 1.155 82 Y CA 0.173 58.285 58.100 0.019 0.000 1.249 82 Y CB 0.004 38.474 38.460 0.016 0.000 1.146 82 Y HN 1.027 nan 8.280 nan 0.000 0.524 83 G N 1.391 110.260 108.800 0.114 0.000 2.582 83 G HA2 -0.348 3.627 3.960 0.026 0.000 0.288 83 G HA3 -0.348 3.627 3.960 0.026 0.000 0.288 83 G C 1.335 176.282 174.900 0.078 0.000 1.247 83 G CA 0.437 45.586 45.100 0.081 0.000 0.972 83 G HN 0.558 nan 8.290 nan 0.000 0.557 84 A N -1.304 121.549 122.820 0.055 0.000 2.067 84 A HA 0.288 4.624 4.320 0.026 0.000 0.217 84 A C 2.566 180.172 177.584 0.037 0.000 1.156 84 A CA 2.993 55.054 52.037 0.041 0.000 0.683 84 A CB -0.727 18.291 19.000 0.029 0.000 0.808 84 A HN 2.084 nan 8.150 nan 0.000 0.455 85 T N -3.790 110.791 114.554 0.045 0.000 3.035 85 T HA 0.417 4.782 4.350 0.026 0.000 0.259 85 T C 1.331 176.043 174.700 0.020 0.000 1.078 85 T CA 1.133 63.249 62.100 0.027 0.000 1.132 85 T CB -0.525 68.359 68.868 0.026 0.000 0.900 85 T HN 1.824 nan 8.240 nan 0.000 0.480 86 G N 1.179 110.018 108.800 0.066 0.000 2.741 86 G HA2 -0.174 3.801 3.960 0.026 0.000 0.222 86 G HA3 -0.174 3.801 3.960 0.026 0.000 0.222 86 G C -0.653 174.217 174.900 -0.051 0.000 1.364 86 G CA -0.102 45.019 45.100 0.035 0.000 0.866 86 G HN 1.015 nan 8.290 nan 0.000 0.555 87 H N 1.195 120.053 119.070 -0.354 0.000 2.595 87 H HA 0.593 5.164 4.556 0.025 0.000 0.313 87 H C -2.221 172.933 175.328 -0.290 0.000 1.023 87 H CA -1.645 54.108 56.048 -0.491 0.000 1.218 87 H CB 1.273 30.454 29.762 -0.969 0.000 1.403 87 H HN 0.386 nan 8.280 nan 0.000 0.477 88 P HA -0.051 nan 4.420 nan 0.000 0.252 88 P C 0.862 177.974 177.300 -0.312 0.000 1.147 88 P CA 2.128 65.002 63.100 -0.376 0.000 0.779 88 P CB 0.161 31.645 31.700 -0.358 0.000 0.733 89 G N 2.626 111.319 108.800 -0.179 0.000 2.205 89 G HA2 -0.315 3.660 3.960 0.026 0.000 0.261 89 G HA3 -0.315 3.660 3.960 0.026 0.000 0.261 89 G C 0.696 175.544 174.900 -0.086 0.000 0.980 89 G CA 0.390 45.422 45.100 -0.113 0.000 0.632 89 G HN 0.513 nan 8.290 nan 0.000 0.533 90 I N -0.634 119.874 120.570 -0.105 0.000 3.739 90 I HA 0.402 4.587 4.170 0.026 0.000 0.272 90 I C 0.780 176.794 176.117 -0.172 0.000 1.167 90 I CA 0.063 61.304 61.300 -0.098 0.000 1.386 90 I CB 0.399 38.370 38.000 -0.048 0.000 1.490 90 I HN 0.007 nan 8.210 nan 0.000 0.452 91 I N 3.939 124.379 120.570 -0.217 0.000 2.362 91 I HA 0.308 4.493 4.170 0.026 0.000 0.289 91 I C -2.353 173.694 176.117 -0.117 0.000 0.994 91 I CA -1.911 59.255 61.300 -0.223 0.000 1.158 91 I CB 1.859 39.648 38.000 -0.351 0.000 1.315 91 I HN -0.131 nan 8.210 nan 0.000 0.451 92 P HA 0.269 nan 4.420 nan 0.000 0.274 92 P C -2.669 174.630 177.300 -0.002 0.000 1.256 92 P CA -1.619 61.463 63.100 -0.031 0.000 0.795 92 P CB -0.326 31.362 31.700 -0.019 0.000 1.038 93 P HA -0.037 nan 4.420 nan 0.000 0.266 93 P C 0.210 177.531 177.300 0.035 0.000 1.193 93 P CA 0.798 63.913 63.100 0.025 0.000 0.770 93 P CB -0.331 31.377 31.700 0.014 0.000 0.836 94 N N -0.067 118.662 118.700 0.050 0.000 2.727 94 N HA -0.208 4.547 4.740 0.026 0.000 0.249 94 N C -0.899 174.644 175.510 0.055 0.000 1.048 94 N CA 0.780 53.861 53.050 0.051 0.000 0.714 94 N CB -1.179 37.330 38.487 0.037 0.000 0.959 94 N HN 0.495 nan 8.380 nan 0.000 0.544 95 A N 0.146 123.009 122.820 0.071 0.000 2.290 95 A HA 0.579 4.915 4.320 0.026 0.000 0.310 95 A C 0.456 178.096 177.584 0.092 0.000 1.202 95 A CA -0.147 51.932 52.037 0.071 0.000 0.837 95 A CB 0.752 19.790 19.000 0.063 0.000 1.139 95 A HN 0.298 nan 8.150 nan 0.000 0.509 96 T N 3.517 118.120 114.554 0.081 0.000 2.817 96 T HA 0.481 4.847 4.350 0.026 0.000 0.293 96 T C -0.037 174.729 174.700 0.109 0.000 0.964 96 T CA 0.183 62.336 62.100 0.088 0.000 1.085 96 T CB 0.025 68.930 68.868 0.061 0.000 0.921 96 T HN 0.431 nan 8.240 nan 0.000 0.502 97 L N 4.075 125.387 121.223 0.149 0.000 2.331 97 L HA 0.619 4.974 4.340 0.026 0.000 0.275 97 L C -0.470 176.474 176.870 0.122 0.000 1.022 97 L CA -1.227 53.712 54.840 0.164 0.000 0.812 97 L CB 1.372 43.612 42.059 0.301 0.000 1.257 97 L HN 0.357 nan 8.230 nan 0.000 0.435 98 I N 2.163 122.727 120.570 -0.010 0.000 2.436 98 I HA 0.443 4.628 4.170 0.026 0.000 0.289 98 I C -0.702 175.321 176.117 -0.157 0.000 1.010 98 I CA -0.307 60.989 61.300 -0.006 0.000 1.098 98 I CB 1.504 39.489 38.000 -0.024 0.000 1.266 98 I HN 0.351 nan 8.210 nan 0.000 0.434 99 F N 3.316 123.308 119.950 0.069 0.000 2.540 99 F HA 0.337 4.879 4.527 0.025 0.000 0.317 99 F C 0.272 176.080 175.800 0.013 0.000 1.104 99 F CA -0.743 57.302 58.000 0.075 0.000 0.913 99 F CB 1.873 40.954 39.000 0.135 0.000 1.170 99 F HN 0.336 nan 8.300 nan 0.000 0.450 100 D N 2.991 123.522 120.400 0.218 0.000 2.373 100 D HA 0.465 5.121 4.640 0.026 0.000 0.227 100 D C -1.314 175.079 176.300 0.154 0.000 1.091 100 D CA -0.059 54.014 54.000 0.122 0.000 0.840 100 D CB 1.298 42.143 40.800 0.074 0.000 1.060 100 D HN 0.211 nan 8.370 nan 0.000 0.502 101 V N 4.065 124.012 119.914 0.056 0.000 2.588 101 V HA 0.388 4.523 4.120 0.026 0.000 0.304 101 V C -0.149 175.959 176.094 0.024 0.000 1.042 101 V CA -0.893 61.413 62.300 0.009 0.000 0.877 101 V CB 1.878 33.527 31.823 -0.289 0.000 0.996 101 V HN 0.536 nan 8.190 nan 0.000 0.425 102 E N 3.437 123.692 120.200 0.090 0.000 2.191 102 E HA 0.470 4.835 4.350 0.026 0.000 0.263 102 E C -1.527 175.119 176.600 0.077 0.000 0.881 102 E CA -0.881 55.565 56.400 0.077 0.000 0.757 102 E CB 1.837 31.605 29.700 0.114 0.000 1.147 102 E HN 0.568 nan 8.360 nan 0.000 0.414 103 L N 6.631 127.873 121.223 0.032 0.000 2.268 103 L HA 0.233 4.588 4.340 0.026 0.000 0.289 103 L C 0.073 176.951 176.870 0.013 0.000 1.064 103 L CA 0.275 55.132 54.840 0.027 0.000 0.824 103 L CB 0.463 42.518 42.059 -0.007 0.000 1.202 103 L HN 0.819 nan 8.230 nan 0.000 0.433 104 L N 4.268 125.507 121.223 0.026 0.000 2.095 104 L HA 0.099 4.455 4.340 0.026 0.000 0.204 104 L C 0.589 177.453 176.870 -0.010 0.000 1.080 104 L CA 0.761 55.609 54.840 0.013 0.000 0.759 104 L CB -0.417 41.649 42.059 0.012 0.000 0.914 104 L HN 0.735 nan 8.230 nan 0.000 0.439 105 K N -1.321 119.067 120.400 -0.020 0.000 2.711 105 K HA 0.507 4.843 4.320 0.026 0.000 0.294 105 K C -1.564 175.008 176.600 -0.047 0.000 1.037 105 K CA -0.805 55.462 56.287 -0.033 0.000 0.858 105 K CB 0.988 33.470 32.500 -0.029 0.000 1.521 105 K HN -0.174 nan 8.250 nan 0.000 0.386 106 L N 0.777 121.969 121.223 -0.052 0.000 2.334 106 L HA 0.600 4.956 4.340 0.026 0.000 0.273 106 L C -0.347 176.487 176.870 -0.060 0.000 1.013 106 L CA -0.658 54.143 54.840 -0.065 0.000 0.816 106 L CB 1.924 43.949 42.059 -0.057 0.000 1.278 106 L HN 0.729 nan 8.230 nan 0.000 0.431 107 E N 0.000 120.156 120.200 -0.073 0.000 2.725 107 E HA 0.000 4.365 4.350 0.026 0.000 0.291 107 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 107 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440