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 2d7e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 P HA 0.163 nan 4.420 nan 0.000 0.218 2 P C -0.099 177.166 177.300 -0.059 0.000 1.151 2 P CA 0.768 63.851 63.100 -0.028 0.000 0.850 2 P CB 0.125 31.814 31.700 -0.018 0.000 0.801 3 V N -1.105 118.757 119.914 -0.086 0.000 2.407 3 V HA 0.804 4.924 4.120 0.000 0.000 0.278 3 V C -0.202 175.702 176.094 -0.315 0.000 1.037 3 V CA -1.175 61.009 62.300 -0.193 0.000 0.900 3 V CB 0.800 32.486 31.823 -0.228 0.000 0.983 3 V HN 0.325 nan 8.190 nan 0.000 0.459 4 A N 4.818 127.463 122.820 -0.292 0.000 2.276 4 A HA 0.642 4.962 4.320 0.000 0.000 0.316 4 A C -0.174 177.207 177.584 -0.338 0.000 1.229 4 A CA -0.607 51.285 52.037 -0.242 0.000 0.851 4 A CB 0.256 19.193 19.000 -0.105 0.000 1.165 4 A HN 0.990 nan 8.150 nan 0.000 0.513 5 H N 2.635 121.711 119.070 0.010 0.000 2.741 5 H HA 0.348 4.905 4.556 0.000 0.000 0.282 5 H C -0.565 174.769 175.328 0.010 0.000 1.122 5 H CA -0.106 55.949 56.048 0.013 0.000 1.293 5 H CB 0.715 30.487 29.762 0.017 0.000 1.415 5 H HN 0.337 nan 8.280 nan 0.000 0.472 6 V N 2.240 122.196 119.914 0.069 0.000 2.532 6 V HA 0.483 4.603 4.120 0.000 0.000 0.295 6 V C 0.573 176.693 176.094 0.043 0.000 1.041 6 V CA -0.979 61.346 62.300 0.042 0.000 0.926 6 V CB 1.624 33.453 31.823 0.010 0.000 0.992 6 V HN 0.835 nan 8.190 nan 0.000 0.457 7 A N 5.544 128.384 122.820 0.033 0.000 2.290 7 A HA 0.842 5.162 4.320 0.000 0.000 0.310 7 A C -0.697 176.895 177.584 0.013 0.000 1.202 7 A CA -0.399 51.653 52.037 0.026 0.000 0.837 7 A CB 0.349 19.363 19.000 0.023 0.000 1.139 7 A HN 0.787 nan 8.150 nan 0.000 0.509 8 L N 2.477 123.705 121.223 0.010 0.000 2.323 8 L HA 0.465 4.805 4.340 0.000 0.000 0.265 8 L C -1.965 174.905 176.870 0.000 0.000 1.012 8 L CA -1.881 52.960 54.840 0.002 0.000 0.820 8 L CB 2.235 44.292 42.059 -0.003 0.000 1.334 8 L HN 0.477 nan 8.230 nan 0.000 0.427 9 P HA 0.124 nan 4.420 nan 0.000 0.235 9 P C 0.081 177.378 177.300 -0.005 0.000 1.725 9 P CA -0.108 62.990 63.100 -0.003 0.000 0.894 9 P CB 0.031 31.728 31.700 -0.006 0.000 1.704 10 V N 1.583 121.492 119.914 -0.007 0.000 3.378 10 V HA -0.123 3.997 4.120 0.000 0.000 0.289 10 V C -1.049 175.035 176.094 -0.016 0.000 1.269 10 V CA -0.300 61.992 62.300 -0.014 0.000 1.372 10 V CB -0.372 31.441 31.823 -0.017 0.000 1.017 10 V HN 0.317 nan 8.190 nan 0.000 0.518 11 P HA 0.053 nan 4.420 nan 0.000 0.281 11 P C 0.853 178.136 177.300 -0.028 0.000 1.274 11 P CA -0.216 62.869 63.100 -0.025 0.000 0.794 11 P CB 0.339 32.022 31.700 -0.028 0.000 1.201 12 L N -0.378 120.824 121.223 -0.035 0.000 2.121 12 L HA 0.143 4.484 4.340 0.000 0.000 0.200 12 L C -1.183 175.666 176.870 -0.036 0.000 1.077 12 L CA 0.566 55.379 54.840 -0.046 0.000 0.766 12 L CB -1.101 40.919 42.059 -0.065 0.000 0.931 12 L HN 0.309 nan 8.230 nan 0.000 0.452 13 P HA 0.133 nan 4.420 nan 0.000 0.251 13 P C -0.959 176.327 177.300 -0.024 0.000 1.718 13 P CA -0.004 63.086 63.100 -0.017 0.000 1.119 13 P CB 0.131 31.829 31.700 -0.003 0.000 1.762 14 R N 3.259 123.738 120.500 -0.034 0.000 2.296 14 R HA 0.273 4.613 4.340 0.000 0.000 0.327 14 R C -0.081 176.142 176.300 -0.128 0.000 1.137 14 R CA 0.169 56.213 56.100 -0.094 0.000 1.020 14 R CB 0.031 30.276 30.300 -0.092 0.000 1.110 14 R HN 0.388 nan 8.270 nan 0.000 0.499 15 T N -0.103 114.365 114.554 -0.142 0.000 2.841 15 T HA 0.600 4.950 4.350 0.000 0.000 0.276 15 T C -0.330 174.207 174.700 -0.273 0.000 1.003 15 T CA -0.641 61.425 62.100 -0.055 0.000 0.995 15 T CB 1.083 70.036 68.868 0.141 0.000 1.260 15 T HN 0.186 nan 8.240 nan 0.000 0.581 16 F N 0.069 120.132 119.950 0.189 0.000 2.538 16 F HA 0.534 5.061 4.527 0.000 0.000 0.325 16 F C 0.003 175.932 175.800 0.215 0.000 1.066 16 F CA -1.193 56.925 58.000 0.196 0.000 0.946 16 F CB 1.493 40.712 39.000 0.364 0.000 1.199 16 F HN 0.465 nan 8.300 nan 0.000 0.473 17 D N 1.430 121.923 120.400 0.156 0.000 2.193 17 D HA 0.337 4.977 4.640 0.000 0.000 0.244 17 D C -1.308 174.873 176.300 -0.198 0.000 1.064 17 D CA -0.067 53.971 54.000 0.064 0.000 0.845 17 D CB 1.719 42.511 40.800 -0.013 0.000 1.148 17 D HN 0.364 nan 8.370 nan 0.000 0.464 18 Y N 0.541 120.896 120.300 0.092 0.000 2.396 18 Y HA 0.178 4.728 4.550 0.000 0.000 0.332 18 Y C -0.192 175.740 175.900 0.053 0.000 1.034 18 Y CA -1.139 57.003 58.100 0.071 0.000 1.057 18 Y CB 1.568 40.074 38.460 0.078 0.000 1.220 18 Y HN 0.200 nan 8.280 nan 0.000 0.440 19 L N 4.640 125.949 121.223 0.144 0.000 2.562 19 L HA 0.166 4.506 4.340 0.000 0.000 0.271 19 L C -0.472 176.460 176.870 0.102 0.000 1.167 19 L CA 0.412 55.310 54.840 0.097 0.000 0.917 19 L CB -0.160 41.934 42.059 0.060 0.000 1.187 19 L HN 0.690 nan 8.230 nan 0.000 0.482 20 L N 8.118 129.391 121.223 0.083 0.000 2.410 20 L HA 0.276 4.617 4.340 0.000 0.000 0.273 20 L C -1.716 175.183 176.870 0.049 0.000 1.152 20 L CA -1.530 53.349 54.840 0.066 0.000 0.855 20 L CB 0.662 42.752 42.059 0.053 0.000 1.129 20 L HN 0.635 nan 8.230 nan 0.000 0.463 21 P HA -0.002 nan 4.420 nan 0.000 0.271 21 P C -0.944 176.371 177.300 0.025 0.000 1.244 21 P CA -0.343 62.777 63.100 0.033 0.000 0.793 21 P CB 0.411 32.129 31.700 0.030 0.000 0.984 22 E N 0.446 120.658 120.200 0.021 0.000 2.316 22 E HA 0.280 4.630 4.350 0.000 0.000 0.275 22 E C 0.880 177.488 176.600 0.013 0.000 1.029 22 E CA 0.330 56.739 56.400 0.016 0.000 0.871 22 E CB -0.359 29.350 29.700 0.014 0.000 1.022 22 E HN 0.712 nan 8.360 nan 0.000 0.418 23 G N 4.287 113.094 108.800 0.011 0.000 2.189 23 G HA2 -0.329 3.632 3.960 0.000 0.000 0.267 23 G HA3 -0.329 3.632 3.960 0.000 0.000 0.267 23 G C 0.267 175.172 174.900 0.008 0.000 0.975 23 G CA 0.567 45.672 45.100 0.009 0.000 0.644 23 G HN 0.561 nan 8.290 nan 0.000 0.537 24 M N 2.312 121.918 119.600 0.011 0.000 2.152 24 M HA 0.510 4.990 4.480 0.000 0.000 0.354 24 M C 0.058 176.363 176.300 0.009 0.000 1.173 24 M CA -0.138 55.169 55.300 0.010 0.000 1.110 24 M CB 0.856 33.464 32.600 0.014 0.000 1.366 24 M HN 0.102 nan 8.290 nan 0.000 0.415 25 T N 5.028 119.584 114.554 0.004 0.000 2.749 25 T HA 0.636 4.987 4.350 0.000 0.000 0.287 25 T C -0.895 173.802 174.700 -0.005 0.000 0.970 25 T CA -0.540 61.560 62.100 0.001 0.000 0.980 25 T CB 0.424 69.291 68.868 -0.001 0.000 0.924 25 T HN 0.604 nan 8.240 nan 0.000 0.456 26 V N 3.211 123.122 119.914 -0.006 0.000 2.925 26 V HA 0.884 5.004 4.120 0.000 0.000 0.311 26 V C -0.896 175.181 176.094 -0.028 0.000 1.104 26 V CA -1.227 61.063 62.300 -0.017 0.000 0.954 26 V CB 1.953 33.771 31.823 -0.008 0.000 1.022 26 V HN 1.030 nan 8.190 nan 0.000 0.427 27 K N 3.036 123.402 120.400 -0.056 0.000 2.346 27 K HA 0.956 5.276 4.320 0.000 0.000 0.238 27 K C -0.054 176.461 176.600 -0.141 0.000 1.039 27 K CA -0.440 55.795 56.287 -0.087 0.000 0.861 27 K CB 2.102 34.540 32.500 -0.103 0.000 1.278 27 K HN 1.382 nan 8.250 nan 0.000 0.460 28 A N -0.122 122.575 122.820 -0.205 0.000 2.520 28 A HA 0.415 4.735 4.320 0.000 0.000 0.235 28 A C 1.167 178.402 177.584 -0.581 0.000 1.065 28 A CA 0.821 52.649 52.037 -0.349 0.000 0.764 28 A CB -1.163 17.601 19.000 -0.394 0.000 1.002 28 A HN 1.394 nan 8.150 nan 0.000 0.502 29 G N -0.105 108.320 108.800 -0.624 0.000 2.175 29 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 29 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 29 G C 0.122 175.005 174.900 -0.029 0.000 0.982 29 G CA 0.100 44.953 45.100 -0.411 0.000 0.641 29 G HN 1.219 nan 8.290 nan 0.000 0.527 30 C N 1.625 120.887 119.300 -0.063 0.000 2.351 30 C HA 0.720 5.181 4.460 0.000 0.000 0.326 30 C C 0.931 175.930 174.990 0.015 0.000 1.272 30 C CA -1.172 57.827 59.018 -0.032 0.000 1.650 30 C CB 0.920 28.627 27.740 -0.056 0.000 2.257 30 C HN 0.511 nan 8.230 nan 0.000 0.505 31 R N 1.644 122.152 120.500 0.012 0.000 2.543 31 R HA 0.562 4.902 4.340 0.000 0.000 0.277 31 R C -0.316 176.000 176.300 0.026 0.000 1.074 31 R CA -0.107 56.018 56.100 0.041 0.000 1.076 31 R CB 0.493 30.814 30.300 0.036 0.000 0.993 31 R HN 0.706 nan 8.270 nan 0.000 0.459 32 V N -0.772 119.163 119.914 0.035 0.000 3.049 32 V HA 0.513 4.633 4.120 0.000 0.000 0.309 32 V C -0.737 175.344 176.094 -0.021 0.000 1.148 32 V CA -1.300 61.002 62.300 0.002 0.000 0.990 32 V CB 2.099 33.918 31.823 -0.007 0.000 1.039 32 V HN 0.807 nan 8.190 nan 0.000 0.430 33 R N 2.324 122.801 120.500 -0.037 0.000 2.207 33 R HA 0.782 5.122 4.340 0.000 0.000 0.334 33 R C -0.781 175.460 176.300 -0.098 0.000 1.013 33 R CA -0.243 55.823 56.100 -0.056 0.000 0.858 33 R CB 1.433 31.714 30.300 -0.031 0.000 1.094 33 R HN 1.232 nan 8.270 nan 0.000 0.457 34 V N 2.094 121.907 119.914 -0.168 0.000 2.823 34 V HA 0.699 4.820 4.120 0.000 0.000 0.312 34 V C -2.560 173.484 176.094 -0.085 0.000 1.072 34 V CA -2.714 59.430 62.300 -0.260 0.000 0.937 34 V CB 1.800 33.081 31.823 -0.902 0.000 1.013 34 V HN 0.725 nan 8.190 nan 0.000 0.430 35 P HA 0.227 nan 4.420 nan 0.000 0.271 35 P C -1.261 176.197 177.300 0.262 0.000 1.218 35 P CA 0.173 63.368 63.100 0.158 0.000 0.780 35 P CB 0.655 32.456 31.700 0.169 0.000 0.901 36 F N 2.327 122.295 119.950 0.030 0.000 2.434 36 F HA 0.470 4.998 4.527 0.000 0.000 0.367 36 F C 0.897 176.708 175.800 0.020 0.000 1.093 36 F CA 0.576 58.582 58.000 0.011 0.000 1.085 36 F CB 0.584 39.545 39.000 -0.064 0.000 1.322 36 F HN 0.742 nan 8.300 nan 0.000 0.452 37 G N 4.514 113.219 108.800 -0.159 0.000 2.598 37 G HA2 -0.378 3.582 3.960 0.000 0.000 0.269 37 G HA3 -0.378 3.582 3.960 0.000 0.000 0.269 37 G C 0.045 174.945 174.900 -0.001 0.000 1.289 37 G CA -0.042 44.988 45.100 -0.117 0.000 0.926 37 G HN 0.842 nan 8.290 nan 0.000 0.567 38 K N 0.854 121.257 120.400 0.005 0.000 1.985 38 K HA 0.288 4.608 4.320 0.000 0.000 0.234 38 K C 0.522 177.151 176.600 0.047 0.000 1.140 38 K CA 1.327 57.628 56.287 0.024 0.000 1.141 38 K CB -0.471 32.041 32.500 0.020 0.000 1.165 38 K HN 0.744 nan 8.250 nan 0.000 0.301 39 Q N 1.447 121.281 119.800 0.056 0.000 2.596 39 Q HA 0.046 4.386 4.340 0.000 0.000 0.338 39 Q C -1.410 174.628 176.000 0.065 0.000 0.660 39 Q CA -0.706 55.136 55.803 0.065 0.000 1.045 39 Q CB 0.584 29.378 28.738 0.093 0.000 1.182 39 Q HN 0.436 nan 8.270 nan 0.000 0.479 40 Q N 0.400 120.239 119.800 0.063 0.000 2.852 40 Q HA 0.373 4.713 4.340 0.000 0.000 0.262 40 Q C -1.182 174.850 176.000 0.054 0.000 1.051 40 Q CA -0.660 55.173 55.803 0.049 0.000 0.894 40 Q CB 0.694 29.448 28.738 0.026 0.000 1.381 40 Q HN 0.350 nan 8.270 nan 0.000 0.501 41 E N 1.162 121.378 120.200 0.027 0.000 2.485 41 E HA 0.025 4.376 4.350 0.000 0.000 0.266 41 E C -0.532 176.050 176.600 -0.031 0.000 1.137 41 E CA 0.664 57.067 56.400 0.004 0.000 1.010 41 E CB 0.265 29.960 29.700 -0.009 0.000 0.986 41 E HN 0.329 nan 8.360 nan 0.000 0.460 42 R N 0.370 120.832 120.500 -0.063 0.000 2.764 42 R HA 0.259 4.599 4.340 0.000 0.000 0.250 42 R C -0.478 175.747 176.300 -0.125 0.000 1.122 42 R CA -0.442 55.578 56.100 -0.133 0.000 1.022 42 R CB 1.009 31.160 30.300 -0.248 0.000 1.266 42 R HN 0.423 nan 8.270 nan 0.000 0.454 43 I N 1.806 122.313 120.570 -0.104 0.000 2.754 43 I HA 0.328 4.498 4.170 0.000 0.000 0.285 43 I C 1.051 177.176 176.117 0.012 0.000 1.166 43 I CA 0.582 61.864 61.300 -0.031 0.000 1.417 43 I CB 0.903 38.917 38.000 0.024 0.000 1.382 43 I HN 0.773 nan 8.210 nan 0.000 0.588 44 G N 5.722 114.606 108.800 0.139 0.000 2.687 44 G HA2 0.703 4.663 3.960 0.000 0.000 0.291 44 G HA3 0.703 4.663 3.960 0.000 0.000 0.291 44 G C -1.378 173.714 174.900 0.321 0.000 1.420 44 G CA -0.636 44.671 45.100 0.345 0.000 0.796 44 G HN 0.441 nan 8.290 nan 0.000 0.485 45 I N 0.625 121.383 120.570 0.313 0.000 2.436 45 I HA 0.316 4.486 4.170 0.000 0.000 0.289 45 I C -0.171 176.043 176.117 0.162 0.000 1.010 45 I CA -1.067 60.312 61.300 0.132 0.000 1.098 45 I CB 2.218 40.189 38.000 -0.049 0.000 1.266 45 I HN 0.099 nan 8.210 nan 0.000 0.434 46 V N 7.120 127.106 119.914 0.120 0.000 2.479 46 V HA 0.038 4.158 4.120 0.000 0.000 0.281 46 V C 0.903 177.085 176.094 0.147 0.000 1.031 46 V CA 0.047 62.413 62.300 0.111 0.000 1.038 46 V CB 1.270 33.119 31.823 0.044 0.000 0.981 46 V HN 0.641 nan 8.190 nan 0.000 0.478 47 V N 3.303 123.343 119.914 0.209 0.000 2.788 47 V HA 0.148 4.268 4.120 0.000 0.000 0.241 47 V C 0.867 177.095 176.094 0.224 0.000 1.083 47 V CA 1.222 63.715 62.300 0.321 0.000 1.103 47 V CB 0.916 32.896 31.823 0.262 0.000 0.800 47 V HN 0.818 nan 8.190 nan 0.000 0.476 48 S N -0.844 114.943 115.700 0.145 0.000 2.588 48 S HA 0.646 5.116 4.470 0.000 0.000 0.275 48 S C -1.359 173.287 174.600 0.076 0.000 1.130 48 S CA -0.442 57.819 58.200 0.101 0.000 0.855 48 S CB 2.304 65.565 63.200 0.101 0.000 1.116 48 S HN -0.057 nan 8.310 nan 0.000 0.472 49 V N 3.765 123.710 119.914 0.053 0.000 2.383 49 V HA 0.408 4.528 4.120 0.000 0.000 0.264 49 V C 0.481 176.599 176.094 0.040 0.000 1.001 49 V CA -0.431 61.896 62.300 0.045 0.000 0.828 49 V CB 0.004 31.841 31.823 0.024 0.000 1.069 49 V HN 0.904 nan 8.190 nan 0.000 0.451 50 S N 1.224 116.951 115.700 0.045 0.000 2.552 50 S HA 0.463 4.933 4.470 0.000 0.000 0.271 50 S C 0.156 174.775 174.600 0.031 0.000 1.168 50 S CA -0.398 57.823 58.200 0.036 0.000 1.026 50 S CB 1.404 64.625 63.200 0.036 0.000 1.120 50 S HN 0.528 nan 8.310 nan 0.000 0.514 51 D N 0.116 120.531 120.400 0.025 0.000 2.556 51 D HA 0.462 5.102 4.640 0.000 0.000 0.237 51 D C -0.382 175.929 176.300 0.018 0.000 1.296 51 D CA 0.074 54.087 54.000 0.022 0.000 0.807 51 D CB 0.961 41.772 40.800 0.018 0.000 1.084 51 D HN 0.640 nan 8.370 nan 0.000 0.510 52 A N 0.327 123.158 122.820 0.018 0.000 2.414 52 A HA 0.673 4.993 4.320 0.000 0.000 0.306 52 A C -0.690 176.901 177.584 0.012 0.000 1.054 52 A CA -0.563 51.481 52.037 0.013 0.000 0.724 52 A CB 2.338 21.344 19.000 0.010 0.000 1.267 52 A HN -0.059 nan 8.150 nan 0.000 0.418 53 S N -0.292 115.411 115.700 0.005 0.000 2.570 53 S HA 0.377 4.847 4.470 0.000 0.000 0.286 53 S C 0.681 175.275 174.600 -0.010 0.000 1.099 53 S CA -0.184 58.015 58.200 -0.002 0.000 0.913 53 S CB 1.722 64.918 63.200 -0.006 0.000 1.085 53 S HN 0.815 nan 8.310 nan 0.000 0.480 54 E N 1.671 121.861 120.200 -0.017 0.000 2.150 54 E HA -0.035 4.315 4.350 0.000 0.000 0.193 54 E C -0.205 176.381 176.600 -0.024 0.000 0.985 54 E CA 0.985 57.371 56.400 -0.022 0.000 0.814 54 E CB 0.125 29.806 29.700 -0.031 0.000 0.752 54 E HN 0.500 nan 8.360 nan 0.000 0.466 55 L N 0.191 121.397 121.223 -0.028 0.000 2.304 55 L HA 0.394 4.734 4.340 0.000 0.000 0.268 55 L C -2.248 174.608 176.870 -0.023 0.000 1.010 55 L CA -2.306 52.517 54.840 -0.029 0.000 0.813 55 L CB 1.094 43.129 42.059 -0.040 0.000 1.315 55 L HN -0.150 nan 8.230 nan 0.000 0.445 56 P HA 0.050 nan 4.420 nan 0.000 0.266 56 P C -0.066 177.225 177.300 -0.016 0.000 1.195 56 P CA -0.142 62.949 63.100 -0.015 0.000 0.768 56 P CB 0.342 32.033 31.700 -0.014 0.000 0.838 57 L N 2.212 123.430 121.223 -0.009 0.000 2.693 57 L HA 0.106 4.446 4.340 0.000 0.000 0.242 57 L C 1.621 178.488 176.870 -0.004 0.000 1.157 57 L CA 1.124 55.962 54.840 -0.005 0.000 0.929 57 L CB -1.643 40.418 42.059 0.002 0.000 1.103 57 L HN 0.476 nan 8.230 nan 0.000 0.430 58 N N -0.298 118.397 118.700 -0.008 0.000 2.591 58 N HA -0.035 4.705 4.740 0.000 0.000 0.200 58 N C 1.049 176.553 175.510 -0.010 0.000 1.040 58 N CA 0.036 53.082 53.050 -0.006 0.000 0.911 58 N CB 0.436 38.919 38.487 -0.005 0.000 1.259 58 N HN 0.328 nan 8.380 nan 0.000 0.438 59 E N 1.889 122.079 120.200 -0.017 0.000 2.354 59 E HA 0.110 4.460 4.350 0.000 0.000 0.252 59 E C -0.728 175.849 176.600 -0.038 0.000 1.330 59 E CA -0.306 56.081 56.400 -0.023 0.000 1.658 59 E CB -0.176 29.510 29.700 -0.023 0.000 1.460 59 E HN 0.370 nan 8.360 nan 0.000 0.435 60 L N -0.799 120.401 121.223 -0.038 0.000 2.305 60 L HA 0.574 4.914 4.340 0.000 0.000 0.284 60 L C -0.665 176.165 176.870 -0.065 0.000 1.013 60 L CA -1.126 53.675 54.840 -0.065 0.000 0.819 60 L CB 1.323 43.352 42.059 -0.049 0.000 1.227 60 L HN -0.154 nan 8.230 nan 0.000 0.417 61 K N 3.822 124.143 120.400 -0.131 0.000 2.430 61 K HA 0.285 4.605 4.320 0.000 0.000 0.280 61 K C 0.537 177.156 176.600 0.032 0.000 1.063 61 K CA 0.149 56.385 56.287 -0.086 0.000 1.071 61 K CB 0.626 32.995 32.500 -0.219 0.000 0.899 61 K HN 0.803 nan 8.250 nan 0.000 0.473 62 A N 3.293 126.176 122.820 0.105 0.000 2.310 62 A HA 0.313 4.633 4.320 0.000 0.000 0.260 62 A C 0.368 178.096 177.584 0.240 0.000 1.112 62 A CA -0.633 51.491 52.037 0.145 0.000 0.804 62 A CB 0.454 19.506 19.000 0.088 0.000 1.081 62 A HN 0.453 nan 8.150 nan 0.000 0.499 63 V N -1.228 118.788 119.914 0.171 0.000 3.463 63 V HA 0.422 4.542 4.120 0.000 0.000 0.302 63 V C 0.963 177.097 176.094 0.067 0.000 1.097 63 V CA -0.174 62.198 62.300 0.120 0.000 1.003 63 V CB 1.318 33.195 31.823 0.091 0.000 1.229 63 V HN 0.714 nan 8.190 nan 0.000 0.444 64 V N -0.944 118.987 119.914 0.030 0.000 3.668 64 V HA 0.327 4.447 4.120 0.000 0.000 0.199 64 V C 0.094 176.196 176.094 0.012 0.000 1.241 64 V CA 0.288 62.600 62.300 0.020 0.000 1.308 64 V CB 0.734 32.563 31.823 0.010 0.000 1.411 64 V HN 0.884 nan 8.190 nan 0.000 0.535 65 E N -0.415 119.786 120.200 0.002 0.000 2.367 65 E HA 0.515 4.865 4.350 0.000 0.000 0.273 65 E C -1.890 174.708 176.600 -0.003 0.000 0.903 65 E CA -0.445 55.955 56.400 0.001 0.000 0.764 65 E CB 2.970 32.669 29.700 -0.001 0.000 1.252 65 E HN 0.087 nan 8.360 nan 0.000 0.446 66 V N 5.584 125.497 119.914 -0.002 0.000 2.311 66 V HA 0.186 4.306 4.120 0.000 0.000 0.275 66 V C 0.100 176.189 176.094 -0.009 0.000 1.022 66 V CA -0.301 61.996 62.300 -0.005 0.000 0.830 66 V CB 0.710 32.530 31.823 -0.005 0.000 1.012 66 V HN 0.738 nan 8.190 nan 0.000 0.452 67 L N 5.272 126.489 121.223 -0.010 0.000 2.552 67 L HA 0.367 4.708 4.340 0.000 0.000 0.227 67 L C 0.586 177.443 176.870 -0.022 0.000 1.146 67 L CA 0.900 55.732 54.840 -0.013 0.000 0.858 67 L CB -0.546 41.508 42.059 -0.008 0.000 0.969 67 L HN 0.624 nan 8.230 nan 0.000 0.451 68 D N -2.287 118.097 120.400 -0.025 0.000 2.990 68 D HA 0.226 4.866 4.640 0.000 0.000 0.227 68 D C 0.464 176.743 176.300 -0.035 0.000 1.249 68 D CA 0.260 54.238 54.000 -0.037 0.000 0.891 68 D CB 2.163 42.931 40.800 -0.053 0.000 1.647 68 D HN -0.066 nan 8.370 nan 0.000 0.530 69 S N 1.010 116.690 115.700 -0.033 0.000 2.456 69 S HA 0.035 4.505 4.470 0.000 0.000 0.224 69 S C 0.668 175.245 174.600 -0.039 0.000 1.035 69 S CA 0.313 58.495 58.200 -0.030 0.000 0.940 69 S CB 0.563 63.750 63.200 -0.022 0.000 0.799 69 S HN 0.296 nan 8.310 nan 0.000 0.508 70 E N 2.365 122.538 120.200 -0.045 0.000 2.176 70 E HA 0.556 4.906 4.350 0.000 0.000 0.267 70 E C -3.087 173.468 176.600 -0.076 0.000 0.893 70 E CA -2.756 53.612 56.400 -0.052 0.000 0.761 70 E CB 1.413 31.092 29.700 -0.034 0.000 1.133 70 E HN 0.042 nan 8.360 nan 0.000 0.409 71 P HA -0.114 nan 4.420 nan 0.000 0.260 71 P C 0.598 177.828 177.300 -0.116 0.000 1.172 71 P CA 0.185 63.209 63.100 -0.127 0.000 0.760 71 P CB 0.754 32.329 31.700 -0.209 0.000 0.773 72 V N 4.523 124.327 119.914 -0.184 0.000 2.759 72 V HA -0.072 4.048 4.120 0.000 0.000 0.256 72 V C 0.298 176.180 176.094 -0.354 0.000 1.080 72 V CA 1.334 63.440 62.300 -0.324 0.000 1.101 72 V CB -0.657 30.855 31.823 -0.519 0.000 0.698 72 V HN 0.270 nan 8.190 nan 0.000 0.477 73 F N 0.837 120.785 119.950 -0.003 0.000 2.404 73 F HA 0.494 5.021 4.527 0.000 0.000 0.339 73 F C 0.814 176.630 175.800 0.027 0.000 1.105 73 F CA -0.668 57.380 58.000 0.080 0.000 1.087 73 F CB 1.115 40.283 39.000 0.281 0.000 1.143 73 F HN -0.210 nan 8.300 nan 0.000 0.491 74 T N 1.245 115.956 114.554 0.262 0.000 2.868 74 T HA 0.061 4.411 4.350 0.000 0.000 0.292 74 T C 0.953 175.804 174.700 0.252 0.000 1.028 74 T CA -0.373 61.858 62.100 0.218 0.000 1.059 74 T CB 0.559 69.555 68.868 0.214 0.000 0.991 74 T HN 0.549 nan 8.240 nan 0.000 0.531 75 H N 0.212 119.358 119.070 0.127 0.000 2.426 75 H HA -0.056 4.501 4.556 0.000 0.000 0.298 75 H C 2.422 177.862 175.328 0.186 0.000 1.107 75 H CA 1.571 57.707 56.048 0.147 0.000 1.298 75 H CB -0.270 29.539 29.762 0.078 0.000 1.377 75 H HN 0.461 nan 8.280 nan 0.000 0.519 76 S N -0.487 115.385 115.700 0.286 0.000 2.335 76 S HA -0.117 4.354 4.470 0.000 0.000 0.216 76 S C 2.386 177.102 174.600 0.193 0.000 1.032 76 S CA 1.086 59.399 58.200 0.188 0.000 1.000 76 S CB -0.483 62.800 63.200 0.137 0.000 0.928 76 S HN 0.199 nan 8.310 nan 0.000 0.434 77 V N 1.709 121.756 119.914 0.222 0.000 2.332 77 V HA -0.187 3.934 4.120 0.000 0.000 0.248 77 V C 1.988 178.217 176.094 0.225 0.000 1.055 77 V CA 1.873 64.309 62.300 0.227 0.000 1.038 77 V CB -0.729 31.270 31.823 0.292 0.000 0.651 77 V HN 0.695 nan 8.190 nan 0.000 0.450 78 W N 0.952 122.293 121.300 0.068 0.000 2.355 78 W HA -0.225 4.436 4.660 0.000 0.000 0.309 78 W C 2.716 179.238 176.519 0.005 0.000 1.206 78 W CA 2.127 59.456 57.345 -0.028 0.000 1.284 78 W CB -0.242 29.199 29.460 -0.032 0.000 1.145 78 W HN 0.155 nan 8.180 nan 0.000 0.502 79 R N 0.407 121.019 120.500 0.187 0.000 2.096 79 R HA -0.203 4.137 4.340 0.000 0.000 0.235 79 R C 2.436 178.780 176.300 0.072 0.000 1.127 79 R CA 1.476 57.636 56.100 0.101 0.000 0.968 79 R CB -0.781 29.596 30.300 0.127 0.000 0.861 79 R HN 0.213 nan 8.270 nan 0.000 0.440 80 L N 0.919 122.198 121.223 0.092 0.000 2.072 80 L HA -0.096 4.244 4.340 0.000 0.000 0.205 80 L C 1.933 178.905 176.870 0.170 0.000 1.079 80 L CA 1.503 56.439 54.840 0.161 0.000 0.752 80 L CB -0.586 41.553 42.059 0.133 0.000 0.906 80 L HN 0.310 nan 8.230 nan 0.000 0.436 81 L N -0.440 120.780 121.223 -0.005 0.000 2.056 81 L HA -0.219 4.121 4.340 0.000 0.000 0.207 81 L C 2.646 179.404 176.870 -0.186 0.000 1.078 81 L CA 0.850 55.626 54.840 -0.106 0.000 0.749 81 L CB -0.412 41.490 42.059 -0.262 0.000 0.901 81 L HN 0.264 nan 8.230 nan 0.000 0.433 82 L N -1.666 119.367 121.223 -0.318 0.000 2.201 82 L HA -0.213 4.127 4.340 0.000 0.000 0.212 82 L C 2.388 179.199 176.870 -0.098 0.000 1.105 82 L CA 1.226 55.882 54.840 -0.307 0.000 0.775 82 L CB -0.625 41.178 42.059 -0.427 0.000 0.913 82 L HN 0.475 nan 8.230 nan 0.000 0.440 83 W N 1.287 122.508 121.300 -0.131 0.000 2.409 83 W HA -0.106 4.555 4.660 0.000 0.000 0.299 83 W C 2.518 179.038 176.519 0.002 0.000 1.203 83 W CA 1.405 58.710 57.345 -0.066 0.000 1.298 83 W CB -0.145 29.276 29.460 -0.064 0.000 1.127 83 W HN 0.052 nan 8.180 nan 0.000 0.528 84 A N 1.046 123.761 122.820 -0.175 0.000 1.902 84 A HA -0.065 4.255 4.320 0.000 0.000 0.217 84 A C 2.147 179.657 177.584 -0.123 0.000 1.181 84 A CA 2.677 54.573 52.037 -0.236 0.000 0.623 84 A CB -1.551 17.517 19.000 0.114 0.000 0.818 84 A HN 0.452 nan 8.150 nan 0.000 0.443 85 A N -0.216 122.547 122.820 -0.094 0.000 1.902 85 A HA -0.198 4.122 4.320 0.000 0.000 0.217 85 A C 1.847 179.313 177.584 -0.197 0.000 1.181 85 A CA 2.227 54.229 52.037 -0.058 0.000 0.623 85 A CB -0.669 18.285 19.000 -0.077 0.000 0.818 85 A HN 0.588 nan 8.150 nan 0.000 0.443 86 D N -2.328 117.905 120.400 -0.278 0.000 2.103 86 D HA -0.167 4.474 4.640 0.000 0.000 0.199 86 D C 1.769 177.753 176.300 -0.527 0.000 0.978 86 D CA 1.289 55.080 54.000 -0.348 0.000 0.829 86 D CB -0.251 40.408 40.800 -0.235 0.000 0.981 86 D HN 0.468 nan 8.370 nan 0.000 0.464 87 Y N -0.661 119.178 120.300 -0.768 0.000 2.200 87 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 87 Y C 1.076 176.513 175.900 -0.772 0.000 1.137 87 Y CA 1.523 59.094 58.100 -0.882 0.000 1.163 87 Y CB -0.090 37.501 38.460 -1.449 0.000 0.988 87 Y HN 0.096 nan 8.280 nan 0.000 0.518 88 Y N -1.003 119.091 120.300 -0.344 0.000 2.468 88 Y HA 0.165 4.715 4.550 0.000 0.000 0.268 88 Y C -0.206 175.450 175.900 -0.407 0.000 1.177 88 Y CA 0.051 58.000 58.100 -0.253 0.000 1.265 88 Y CB -0.306 38.106 38.460 -0.081 0.000 1.103 88 Y HN 0.140 nan 8.280 nan 0.000 0.522 89 H N 0.184 119.039 119.070 -0.358 0.000 2.794 89 H HA -0.182 4.375 4.556 0.000 0.000 0.334 89 H C -0.955 174.124 175.328 -0.414 0.000 1.154 89 H CA 0.428 56.276 56.048 -0.332 0.000 1.129 89 H CB -1.908 27.686 29.762 -0.279 0.000 1.600 89 H HN 0.375 nan 8.280 nan 0.000 0.410 90 H N -0.246 118.841 119.070 0.029 0.000 2.637 90 H HA 0.301 4.858 4.556 0.000 0.000 0.363 90 H C -2.317 173.012 175.328 0.002 0.000 1.131 90 H CA -2.396 53.673 56.048 0.035 0.000 1.183 90 H CB 1.756 31.540 29.762 0.038 0.000 1.637 90 H HN 0.135 nan 8.280 nan 0.000 0.531 91 P HA -0.022 nan 4.420 nan 0.000 0.267 91 P C 1.329 178.664 177.300 0.058 0.000 1.205 91 P CA -0.265 62.883 63.100 0.081 0.000 0.765 91 P CB 0.811 32.568 31.700 0.095 0.000 0.828 92 I N 2.929 123.503 120.570 0.007 0.000 2.113 92 I HA -0.253 3.917 4.170 0.000 0.000 0.242 92 I C 2.387 178.495 176.117 -0.015 0.000 1.064 92 I CA 2.317 63.584 61.300 -0.054 0.000 1.320 92 I CB -2.401 35.550 38.000 -0.081 0.000 1.028 92 I HN 0.486 nan 8.210 nan 0.000 0.406 93 G N 1.024 109.876 108.800 0.087 0.000 2.529 93 G HA2 -0.371 3.590 3.960 0.000 0.000 0.219 93 G HA3 -0.371 3.590 3.960 0.000 0.000 0.219 93 G C 1.465 176.504 174.900 0.231 0.000 1.177 93 G CA 1.355 46.590 45.100 0.224 0.000 0.773 93 G HN 0.468 nan 8.290 nan 0.000 0.573 94 D N 0.227 120.701 120.400 0.123 0.000 2.123 94 D HA -0.107 4.533 4.640 0.000 0.000 0.196 94 D C 2.646 178.974 176.300 0.047 0.000 0.992 94 D CA 1.199 55.221 54.000 0.036 0.000 0.833 94 D CB -0.372 40.471 40.800 0.072 0.000 0.954 94 D HN 0.213 nan 8.370 nan 0.000 0.455 95 V N 0.719 120.658 119.914 0.043 0.000 2.379 95 V HA -0.176 3.945 4.120 0.000 0.000 0.245 95 V C 2.825 178.910 176.094 -0.015 0.000 1.044 95 V CA 1.027 63.337 62.300 0.017 0.000 1.036 95 V CB -0.404 31.402 31.823 -0.028 0.000 0.664 95 V HN 0.246 nan 8.190 nan 0.000 0.453 96 L N -1.306 119.848 121.223 -0.114 0.000 1.994 96 L HA -0.156 4.185 4.340 0.000 0.000 0.208 96 L C 2.412 179.233 176.870 -0.081 0.000 1.071 96 L CA 1.866 56.560 54.840 -0.242 0.000 0.745 96 L CB -0.608 41.195 42.059 -0.428 0.000 0.892 96 L HN 0.245 nan 8.230 nan 0.000 0.431 97 F N -1.220 118.759 119.950 0.048 0.000 2.259 97 F HA -0.151 4.376 4.527 0.000 0.000 0.298 97 F C 2.562 178.399 175.800 0.062 0.000 1.088 97 F CA 0.889 58.912 58.000 0.038 0.000 1.358 97 F CB -0.276 38.669 39.000 -0.091 0.000 1.040 97 F HN 0.140 nan 8.300 nan 0.000 0.505 98 H N -0.931 118.264 119.070 0.208 0.000 2.535 98 H HA 0.211 4.767 4.556 0.000 0.000 0.273 98 H C 2.116 177.505 175.328 0.101 0.000 0.983 98 H CA 0.768 56.890 56.048 0.123 0.000 1.238 98 H CB -0.261 29.538 29.762 0.062 0.000 1.412 98 H HN 0.246 nan 8.280 nan 0.000 0.562 99 A N 0.554 123.515 122.820 0.235 0.000 1.935 99 A HA -0.032 4.288 4.320 0.000 0.000 0.214 99 A C 2.365 180.083 177.584 0.224 0.000 1.178 99 A CA 0.415 52.576 52.037 0.206 0.000 0.640 99 A CB -0.555 18.567 19.000 0.205 0.000 0.825 99 A HN 0.247 nan 8.150 nan 0.000 0.447 100 L N 0.651 122.031 121.223 0.262 0.000 2.010 100 L HA -0.152 4.188 4.340 0.000 0.000 0.219 100 L C -0.647 176.262 176.870 0.065 0.000 1.077 100 L CA 2.766 57.679 54.840 0.121 0.000 0.773 100 L CB -1.264 40.849 42.059 0.090 0.000 0.892 100 L HN 0.176 nan 8.230 nan 0.000 0.436 101 P HA -0.198 nan 4.420 nan 0.000 0.210 101 P C 1.951 179.281 177.300 0.050 0.000 1.185 101 P CA 1.561 64.702 63.100 0.069 0.000 0.924 101 P CB -0.086 31.669 31.700 0.092 0.000 0.786 102 I N -1.677 118.930 120.570 0.062 0.000 2.300 102 I HA -0.245 3.925 4.170 0.000 0.000 0.252 102 I C 2.327 178.470 176.117 0.043 0.000 1.119 102 I CA 1.498 62.827 61.300 0.048 0.000 1.384 102 I CB -1.183 36.849 38.000 0.053 0.000 1.062 102 I HN -0.084 nan 8.210 nan 0.000 0.426 103 L N -0.956 120.297 121.223 0.050 0.000 1.994 103 L HA -0.136 4.205 4.340 0.000 0.000 0.208 103 L C 1.314 178.185 176.870 0.002 0.000 1.071 103 L CA 0.951 55.810 54.840 0.031 0.000 0.745 103 L CB -0.475 41.593 42.059 0.015 0.000 0.892 103 L HN 0.116 nan 8.230 nan 0.000 0.431 104 L N 0.000 121.215 121.223 -0.013 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 104 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502