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 1wpl_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 P HA -0.002 nan 4.420 nan 0.000 0.218 2 P C -0.116 177.219 177.300 0.058 0.000 1.152 2 P CA 1.238 64.293 63.100 -0.076 0.000 0.826 2 P CB 0.271 31.901 31.700 -0.116 0.000 0.790 3 Y N -0.108 120.367 120.300 0.291 0.000 2.299 3 Y HA 0.405 4.955 4.550 -0.001 0.000 0.326 3 Y C 0.557 176.584 175.900 0.212 0.000 1.164 3 Y CA -0.725 57.543 58.100 0.281 0.000 1.234 3 Y CB 0.845 39.416 38.460 0.185 0.000 1.219 3 Y HN -0.166 nan 8.280 nan 0.000 0.497 4 L N 3.916 125.357 121.223 0.363 0.000 2.422 4 L HA 0.606 4.946 4.340 -0.001 0.000 0.264 4 L C -1.686 175.268 176.870 0.139 0.000 0.984 4 L CA -0.598 54.323 54.840 0.135 0.000 0.819 4 L CB 1.898 43.869 42.059 -0.146 0.000 1.330 4 L HN 0.517 nan 8.230 nan 0.000 0.410 5 L N 5.898 127.176 121.223 0.092 0.000 2.376 5 L HA 0.667 5.006 4.340 -0.001 0.000 0.275 5 L C -0.663 176.268 176.870 0.101 0.000 0.987 5 L CA -0.566 54.338 54.840 0.107 0.000 0.828 5 L CB 1.716 43.824 42.059 0.081 0.000 1.249 5 L HN 0.588 nan 8.230 nan 0.000 0.409 6 I N 0.654 121.320 120.570 0.160 0.000 2.785 6 I HA 0.933 5.103 4.170 -0.001 0.000 0.302 6 I C -0.272 176.026 176.117 0.301 0.000 1.069 6 I CA -0.367 61.038 61.300 0.175 0.000 1.045 6 I CB 2.417 40.478 38.000 0.102 0.000 1.236 6 I HN 0.606 nan 8.210 nan 0.000 0.429 7 S N 2.178 118.037 115.700 0.266 0.000 2.638 7 S HA 0.801 5.271 4.470 -0.001 0.000 0.274 7 S C -0.750 174.015 174.600 0.275 0.000 1.157 7 S CA -0.607 57.769 58.200 0.294 0.000 0.826 7 S CB 1.972 65.262 63.200 0.150 0.000 1.139 7 S HN 1.005 nan 8.310 nan 0.000 0.474 8 T N 0.345 115.057 114.554 0.265 0.000 2.932 8 T HA 0.490 4.840 4.350 -0.001 0.000 0.318 8 T C -1.808 172.969 174.700 0.128 0.000 1.265 8 T CA -0.433 61.791 62.100 0.206 0.000 1.036 8 T CB 1.816 70.844 68.868 0.268 0.000 1.209 8 T HN 0.741 nan 8.240 nan 0.000 0.484 9 Q N 2.842 122.696 119.800 0.090 0.000 2.214 9 Q HA 0.632 4.971 4.340 -0.001 0.000 0.251 9 Q C 1.095 177.124 176.000 0.047 0.000 0.936 9 Q CA -0.659 55.176 55.803 0.055 0.000 0.894 9 Q CB 1.927 30.688 28.738 0.039 0.000 1.252 9 Q HN 0.786 nan 8.270 nan 0.000 0.448 10 I N -1.104 119.483 120.570 0.029 0.000 4.740 10 I HA -0.458 3.711 4.170 -0.001 0.000 0.046 10 I C 0.386 176.522 176.117 0.032 0.000 0.628 10 I CA 1.641 62.956 61.300 0.024 0.000 0.634 10 I CB -0.591 37.421 38.000 0.020 0.000 0.604 10 I HN 0.583 nan 8.210 nan 0.000 0.157 11 R N 1.329 121.855 120.500 0.044 0.000 2.534 11 R HA 0.449 4.788 4.340 -0.001 0.000 0.301 11 R C 0.588 176.934 176.300 0.078 0.000 0.961 11 R CA -0.316 55.815 56.100 0.052 0.000 0.871 11 R CB 1.646 31.971 30.300 0.040 0.000 1.170 11 R HN 0.531 nan 8.270 nan 0.000 0.446 12 M N 1.065 120.723 119.600 0.097 0.000 2.388 12 M HA 0.043 4.523 4.480 -0.001 0.000 0.265 12 M C 0.785 177.145 176.300 0.100 0.000 1.088 12 M CA 1.219 56.603 55.300 0.140 0.000 1.134 12 M CB 0.059 32.779 32.600 0.200 0.000 1.384 12 M HN 0.251 nan 8.290 nan 0.000 0.447 13 E N 1.765 122.007 120.200 0.070 0.000 2.461 13 E HA 0.143 4.492 4.350 -0.001 0.000 0.196 13 E C 0.124 176.748 176.600 0.040 0.000 1.129 13 E CA 0.125 56.555 56.400 0.049 0.000 0.902 13 E CB -0.257 29.467 29.700 0.040 0.000 0.963 13 E HN 0.409 nan 8.360 nan 0.000 0.503 14 V N -0.828 119.115 119.914 0.048 0.000 3.147 14 V HA 0.589 4.708 4.120 -0.001 0.000 0.299 14 V C -0.006 176.120 176.094 0.054 0.000 1.302 14 V CA -0.313 62.013 62.300 0.042 0.000 1.015 14 V CB 1.979 33.824 31.823 0.038 0.000 1.086 14 V HN 0.214 nan 8.190 nan 0.000 0.437 15 G N 3.493 112.325 108.800 0.053 0.000 2.508 15 G HA2 0.628 4.587 3.960 -0.001 0.000 0.278 15 G HA3 0.628 4.587 3.960 -0.001 0.000 0.278 15 G C -2.457 172.486 174.900 0.072 0.000 1.389 15 G CA -0.884 44.258 45.100 0.070 0.000 1.050 15 G HN 0.707 nan 8.290 nan 0.000 0.522 16 P HA 0.283 nan 4.420 nan 0.000 0.276 16 P C -0.823 176.559 177.300 0.136 0.000 1.244 16 P CA -0.023 63.161 63.100 0.141 0.000 0.801 16 P CB 1.231 33.035 31.700 0.174 0.000 1.006 17 T N 2.232 116.877 114.554 0.152 0.000 2.786 17 T HA 0.392 4.742 4.350 -0.001 0.000 0.283 17 T C 0.141 174.942 174.700 0.169 0.000 0.992 17 T CA -0.337 61.843 62.100 0.133 0.000 0.954 17 T CB 0.389 69.295 68.868 0.063 0.000 0.934 17 T HN 0.211 nan 8.240 nan 0.000 0.440 18 M N 3.627 123.332 119.600 0.175 0.000 2.188 18 M HA 0.216 4.696 4.480 -0.001 0.000 0.354 18 M C 0.975 177.368 176.300 0.154 0.000 1.342 18 M CA -0.357 55.059 55.300 0.193 0.000 1.117 18 M CB 0.731 33.434 32.600 0.172 0.000 1.670 18 M HN 0.514 nan 8.290 nan 0.000 0.466 19 V N 0.564 120.572 119.914 0.157 0.000 3.253 19 V HA 0.824 4.944 4.120 -0.001 0.000 0.320 19 V C 0.357 176.507 176.094 0.093 0.000 1.442 19 V CA 0.281 62.632 62.300 0.085 0.000 1.097 19 V CB -0.399 31.434 31.823 0.017 0.000 1.008 19 V HN 0.879 nan 8.190 nan 0.000 0.463 20 G N 0.426 109.342 108.800 0.193 0.000 2.377 20 G HA2 0.408 4.367 3.960 -0.001 0.000 0.297 20 G HA3 0.408 4.367 3.960 -0.001 0.000 0.297 20 G C -1.687 173.416 174.900 0.339 0.000 1.547 20 G CA -0.023 45.215 45.100 0.231 0.000 0.833 20 G HN 0.377 nan 8.290 nan 0.000 0.583 21 D N -0.655 119.902 120.400 0.262 0.000 2.564 21 D HA 0.296 4.936 4.640 -0.001 0.000 0.273 21 D C 0.707 177.146 176.300 0.231 0.000 1.192 21 D CA -0.437 53.674 54.000 0.186 0.000 1.080 21 D CB 1.661 42.500 40.800 0.065 0.000 1.160 21 D HN 0.449 nan 8.370 nan 0.000 0.607 22 E N -0.727 119.498 120.200 0.042 0.000 2.085 22 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 22 E C 1.044 177.603 176.600 -0.068 0.000 0.994 22 E CA 1.128 57.477 56.400 -0.085 0.000 0.801 22 E CB -0.177 29.338 29.700 -0.309 0.000 0.743 22 E HN 0.426 nan 8.360 nan 0.000 0.453 23 H N 0.197 119.362 119.070 0.159 0.000 2.610 23 H HA 0.270 4.826 4.556 -0.001 0.000 0.302 23 H C 0.097 175.487 175.328 0.103 0.000 1.063 23 H CA -0.086 56.031 56.048 0.116 0.000 1.159 23 H CB -0.006 29.804 29.762 0.080 0.000 1.427 23 H HN -0.091 nan 8.280 nan 0.000 0.553 24 S N 0.997 116.816 115.700 0.198 0.000 2.603 24 S HA -0.036 4.433 4.470 -0.001 0.000 0.268 24 S C 0.544 175.128 174.600 -0.026 0.000 1.317 24 S CA -0.659 57.577 58.200 0.061 0.000 1.012 24 S CB 1.327 64.505 63.200 -0.036 0.000 0.926 24 S HN 0.367 nan 8.310 nan 0.000 0.539 25 D N 2.086 122.456 120.400 -0.050 0.000 2.402 25 D HA 0.050 4.690 4.640 -0.001 0.000 0.268 25 D C -1.646 174.570 176.300 -0.140 0.000 1.294 25 D CA -1.486 52.483 54.000 -0.052 0.000 0.945 25 D CB 0.798 41.587 40.800 -0.018 0.000 1.112 25 D HN 0.094 nan 8.370 nan 0.000 0.517 26 P HA -0.156 nan 4.420 nan 0.000 0.216 26 P C 1.140 178.375 177.300 -0.108 0.000 1.150 26 P CA 0.973 64.004 63.100 -0.116 0.000 0.843 26 P CB 0.286 31.975 31.700 -0.017 0.000 0.787 27 E N -0.652 119.508 120.200 -0.066 0.000 2.047 27 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 27 E C 1.864 178.425 176.600 -0.066 0.000 0.987 27 E CA 0.713 57.083 56.400 -0.050 0.000 0.799 27 E CB -0.563 29.123 29.700 -0.024 0.000 0.752 27 E HN -0.001 nan 8.360 nan 0.000 0.449 28 L N 0.697 121.875 121.223 -0.074 0.000 2.046 28 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 28 L C 2.172 178.957 176.870 -0.142 0.000 1.077 28 L CA 1.676 56.469 54.840 -0.078 0.000 0.747 28 L CB -0.409 41.612 42.059 -0.064 0.000 0.896 28 L HN 0.238 nan 8.230 nan 0.000 0.432 29 M N -0.843 118.616 119.600 -0.235 0.000 2.117 29 M HA -0.238 4.242 4.480 -0.001 0.000 0.262 29 M C 2.295 178.494 176.300 -0.169 0.000 1.065 29 M CA 1.748 56.861 55.300 -0.312 0.000 1.114 29 M CB -1.361 30.808 32.600 -0.718 0.000 1.361 29 M HN 0.531 nan 8.290 nan 0.000 0.408 30 Q N 0.289 120.015 119.800 -0.124 0.000 2.079 30 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 30 Q C 1.953 177.918 176.000 -0.058 0.000 0.974 30 Q CA 1.367 57.130 55.803 -0.067 0.000 0.840 30 Q CB 0.036 28.747 28.738 -0.045 0.000 0.898 30 Q HN 0.584 nan 8.270 nan 0.000 0.430 31 Q N 0.036 119.801 119.800 -0.059 0.000 2.181 31 Q HA -0.139 4.200 4.340 -0.001 0.000 0.205 31 Q C 2.005 177.973 176.000 -0.053 0.000 0.980 31 Q CA 1.205 56.980 55.803 -0.045 0.000 0.862 31 Q CB -0.005 28.713 28.738 -0.034 0.000 0.905 31 Q HN 0.418 nan 8.270 nan 0.000 0.429 32 L N -0.996 120.183 121.223 -0.072 0.000 2.492 32 L HA 0.084 4.424 4.340 -0.001 0.000 0.223 32 L C 1.142 177.970 176.870 -0.070 0.000 1.132 32 L CA 0.435 55.230 54.840 -0.076 0.000 0.850 32 L CB -0.125 41.876 42.059 -0.097 0.000 0.966 32 L HN 0.420 nan 8.230 nan 0.000 0.454 33 G N 0.423 109.183 108.800 -0.067 0.000 2.160 33 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 33 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 33 G C 0.257 175.101 174.900 -0.094 0.000 1.022 33 G CA 0.061 45.121 45.100 -0.066 0.000 0.741 33 G HN 0.493 nan 8.290 nan 0.000 0.508 34 A N -0.282 122.486 122.820 -0.087 0.000 2.316 34 A HA 0.842 5.161 4.320 -0.001 0.000 0.284 34 A C 0.692 178.244 177.584 -0.053 0.000 1.115 34 A CA 0.658 52.633 52.037 -0.104 0.000 0.812 34 A CB 0.865 19.855 19.000 -0.016 0.000 1.064 34 A HN 1.020 nan 8.150 nan 0.000 0.489 35 S N 0.470 116.032 115.700 -0.230 0.000 2.638 35 S HA 0.516 4.985 4.470 -0.001 0.000 0.298 35 S C -0.195 174.414 174.600 0.014 0.000 1.111 35 S CA -0.732 57.397 58.200 -0.118 0.000 1.027 35 S CB 1.388 64.454 63.200 -0.224 0.000 1.064 35 S HN 0.682 nan 8.310 nan 0.000 0.525 36 K N 1.456 121.867 120.400 0.018 0.000 2.182 36 K HA 0.528 4.848 4.320 -0.001 0.000 0.262 36 K C -0.405 176.258 176.600 0.105 0.000 0.957 36 K CA -0.638 55.562 56.287 -0.143 0.000 0.842 36 K CB 0.708 32.990 32.500 -0.363 0.000 1.099 36 K HN 0.812 nan 8.250 nan 0.000 0.438 37 R N 1.883 122.483 120.500 0.166 0.000 2.752 37 R HA 0.428 4.767 4.340 -0.001 0.000 0.271 37 R C -1.488 174.819 176.300 0.013 0.000 1.026 37 R CA -1.174 55.016 56.100 0.150 0.000 0.901 37 R CB 1.321 31.684 30.300 0.105 0.000 1.243 37 R HN 0.514 nan 8.270 nan 0.000 0.463 38 R N 2.128 122.514 120.500 -0.189 0.000 2.472 38 R HA 0.286 4.626 4.340 -0.001 0.000 0.294 38 R C -1.218 174.873 176.300 -0.350 0.000 1.243 38 R CA -0.547 55.260 56.100 -0.489 0.000 1.023 38 R CB 1.676 31.405 30.300 -0.951 0.000 1.157 38 R HN 0.482 nan 8.270 nan 0.000 0.530 39 V N 5.016 124.737 119.914 -0.323 0.000 2.655 39 V HA 0.010 4.130 4.120 -0.001 0.000 0.300 39 V C 1.218 177.147 176.094 -0.275 0.000 1.044 39 V CA -0.206 61.937 62.300 -0.261 0.000 1.095 39 V CB 0.972 32.657 31.823 -0.229 0.000 0.952 39 V HN 0.711 nan 8.190 nan 0.000 0.485 40 L N 4.790 125.893 121.223 -0.200 0.000 2.601 40 L HA 0.267 4.607 4.340 -0.001 0.000 0.277 40 L C 1.308 178.073 176.870 -0.176 0.000 1.219 40 L CA 1.469 56.206 54.840 -0.172 0.000 0.915 40 L CB -0.072 41.915 42.059 -0.121 0.000 1.160 40 L HN 1.073 nan 8.230 nan 0.000 0.494 41 G N 2.972 111.663 108.800 -0.182 0.000 2.284 41 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 41 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 41 G C 0.182 174.951 174.900 -0.219 0.000 1.009 41 G CA -0.258 44.745 45.100 -0.160 0.000 0.625 41 G HN 0.581 nan 8.290 nan 0.000 0.501 42 N N 0.923 119.400 118.700 -0.372 0.000 2.479 42 N HA 0.421 5.161 4.740 -0.001 0.000 0.285 42 N C -0.258 174.883 175.510 -0.615 0.000 1.075 42 N CA -0.274 52.380 53.050 -0.660 0.000 0.967 42 N CB 0.838 38.585 38.487 -1.232 0.000 1.137 42 N HN 0.422 nan 8.380 nan 0.000 0.472 43 N N 1.309 119.752 118.700 -0.429 0.000 2.920 43 N HA 0.245 4.984 4.740 -0.001 0.000 0.310 43 N C -1.274 174.223 175.510 -0.022 0.000 1.384 43 N CA -0.352 52.590 53.050 -0.180 0.000 1.083 43 N CB -0.112 38.367 38.487 -0.014 0.000 1.389 43 N HN 0.433 nan 8.380 nan 0.000 0.521 44 F N -3.012 116.853 119.950 -0.141 0.000 2.799 44 F HA 0.412 4.938 4.527 -0.000 0.000 0.316 44 F C -1.733 173.942 175.800 -0.209 0.000 1.155 44 F CA -1.651 56.292 58.000 -0.095 0.000 0.916 44 F CB 0.536 39.519 39.000 -0.028 0.000 1.294 44 F HN -0.206 nan 8.300 nan 0.000 0.447 45 Y N 0.972 121.397 120.300 0.207 0.000 2.403 45 Y HA 0.609 5.159 4.550 -0.001 0.000 0.323 45 Y C 0.128 176.120 175.900 0.153 0.000 1.226 45 Y CA -0.259 57.878 58.100 0.062 0.000 1.235 45 Y CB 1.580 39.995 38.460 -0.074 0.000 1.248 45 Y HN 0.720 nan 8.280 nan 0.000 0.489 46 E N 0.080 120.397 120.200 0.195 0.000 2.408 46 E HA 0.439 4.789 4.350 -0.001 0.000 0.275 46 E C -2.212 174.423 176.600 0.058 0.000 0.935 46 E CA -1.040 55.466 56.400 0.177 0.000 0.775 46 E CB 1.803 31.658 29.700 0.259 0.000 1.277 46 E HN 0.528 nan 8.360 nan 0.000 0.455 47 Y N 0.919 121.344 120.300 0.209 0.000 2.341 47 Y HA 0.435 4.985 4.550 -0.001 0.000 0.337 47 Y C -0.655 175.368 175.900 0.205 0.000 1.014 47 Y CA -0.536 57.661 58.100 0.162 0.000 1.111 47 Y CB 1.490 39.990 38.460 0.067 0.000 1.194 47 Y HN 0.566 nan 8.280 nan 0.000 0.462 48 Y N 1.182 121.593 120.300 0.184 0.000 2.644 48 Y HA 0.864 5.414 4.550 -0.001 0.000 0.338 48 Y C -1.635 174.317 175.900 0.087 0.000 1.119 48 Y CA -1.741 56.428 58.100 0.115 0.000 1.060 48 Y CB 1.077 39.586 38.460 0.082 0.000 1.294 48 Y HN 0.357 nan 8.280 nan 0.000 0.472 49 V N -0.958 118.967 119.914 0.018 0.000 3.007 49 V HA 0.505 4.625 4.120 -0.001 0.000 0.311 49 V C -0.666 175.490 176.094 0.104 0.000 1.120 49 V CA -1.003 61.253 62.300 -0.074 0.000 0.980 49 V CB 2.084 33.876 31.823 -0.052 0.000 1.033 49 V HN 0.936 nan 8.190 nan 0.000 0.429 50 N N 0.772 119.514 118.700 0.070 0.000 2.461 50 N HA 0.048 4.787 4.740 -0.001 0.000 0.188 50 N C 0.067 175.612 175.510 0.059 0.000 1.134 50 N CA 0.307 53.421 53.050 0.106 0.000 0.878 50 N CB -0.013 38.527 38.487 0.090 0.000 0.972 50 N HN 0.777 nan 8.380 nan 0.000 0.456 51 D N 1.585 122.003 120.400 0.029 0.000 2.339 51 D HA 0.199 4.839 4.640 -0.001 0.000 0.245 51 D C -2.196 174.110 176.300 0.009 0.000 1.115 51 D CA -1.135 52.868 54.000 0.007 0.000 0.917 51 D CB 0.824 41.611 40.800 -0.021 0.000 1.192 51 D HN 0.006 nan 8.370 nan 0.000 0.428 52 P HA 0.084 nan 4.420 nan 0.000 0.274 52 P C -1.700 175.565 177.300 -0.057 0.000 1.246 52 P CA -1.004 62.095 63.100 -0.003 0.000 0.795 52 P CB 0.285 31.984 31.700 -0.001 0.000 1.006 53 P HA -0.181 nan 4.420 nan 0.000 0.218 53 P C 1.489 178.577 177.300 -0.353 0.000 1.148 53 P CA 1.567 64.493 63.100 -0.290 0.000 0.822 53 P CB 0.152 31.577 31.700 -0.458 0.000 0.784 54 R N -0.172 120.195 120.500 -0.222 0.000 2.083 54 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 54 R C 2.310 178.521 176.300 -0.148 0.000 1.137 54 R CA 1.434 57.427 56.100 -0.178 0.000 0.951 54 R CB -0.557 29.694 30.300 -0.082 0.000 0.851 54 R HN 0.078 nan 8.270 nan 0.000 0.434 55 I N 0.699 121.204 120.570 -0.109 0.000 2.226 55 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 55 I C 2.373 178.427 176.117 -0.106 0.000 1.100 55 I CA 1.107 62.356 61.300 -0.084 0.000 1.374 55 I CB -0.885 37.081 38.000 -0.057 0.000 1.057 55 I HN 0.059 nan 8.210 nan 0.000 0.413 56 V N 0.738 120.568 119.914 -0.140 0.000 2.515 56 V HA -0.205 3.915 4.120 -0.001 0.000 0.250 56 V C 2.530 178.513 176.094 -0.185 0.000 1.058 56 V CA 1.102 63.311 62.300 -0.152 0.000 1.064 56 V CB -0.425 31.302 31.823 -0.161 0.000 0.675 56 V HN 0.322 nan 8.190 nan 0.000 0.461 57 L N -0.370 120.708 121.223 -0.242 0.000 2.056 57 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 57 L C 2.370 179.167 176.870 -0.123 0.000 1.078 57 L CA 1.444 56.145 54.840 -0.232 0.000 0.749 57 L CB -0.632 41.237 42.059 -0.316 0.000 0.901 57 L HN 0.317 nan 8.230 nan 0.000 0.433 58 D N 0.226 120.565 120.400 -0.102 0.000 2.117 58 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 58 D C 2.181 178.456 176.300 -0.042 0.000 0.987 58 D CA 1.101 55.066 54.000 -0.058 0.000 0.829 58 D CB -0.019 40.751 40.800 -0.050 0.000 0.961 58 D HN 0.243 nan 8.370 nan 0.000 0.460 59 K N 0.237 120.603 120.400 -0.056 0.000 2.097 59 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 59 K C 2.247 178.836 176.600 -0.019 0.000 1.049 59 K CA 0.552 56.815 56.287 -0.041 0.000 0.933 59 K CB -0.122 32.343 32.500 -0.057 0.000 0.717 59 K HN 0.179 nan 8.250 nan 0.000 0.442 60 L N 0.698 121.898 121.223 -0.038 0.000 2.275 60 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 60 L C 2.464 179.425 176.870 0.152 0.000 1.119 60 L CA 0.810 55.660 54.840 0.017 0.000 0.790 60 L CB -0.294 41.688 42.059 -0.128 0.000 0.919 60 L HN 0.230 nan 8.230 nan 0.000 0.443 61 E N 0.186 120.426 120.200 0.066 0.000 2.051 61 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 61 E C 2.264 178.894 176.600 0.050 0.000 0.991 61 E CA 1.943 58.379 56.400 0.059 0.000 0.799 61 E CB -0.226 29.485 29.700 0.018 0.000 0.748 61 E HN 0.444 nan 8.360 nan 0.000 0.449 62 C N 0.541 119.861 119.300 0.035 0.000 2.411 62 C HA -0.011 4.449 4.460 -0.001 0.000 0.279 62 C C 2.153 177.163 174.990 0.033 0.000 1.288 62 C CA 0.805 59.835 59.018 0.021 0.000 1.764 62 C CB -1.080 26.666 27.740 0.009 0.000 1.974 62 C HN 0.310 nan 8.230 nan 0.000 0.498 63 R N 0.456 121.011 120.500 0.092 0.000 2.391 63 R HA 0.293 4.632 4.340 -0.001 0.000 0.249 63 R C 1.312 177.634 176.300 0.036 0.000 0.957 63 R CA 0.542 56.712 56.100 0.116 0.000 1.093 63 R CB -0.592 29.848 30.300 0.233 0.000 1.156 63 R HN 0.504 nan 8.270 nan 0.000 0.526 64 G N -0.062 108.730 108.800 -0.013 0.000 2.182 64 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 64 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 64 G C -0.293 174.410 174.900 -0.328 0.000 1.042 64 G CA -0.284 44.712 45.100 -0.173 0.000 0.775 64 G HN 0.238 nan 8.290 nan 0.000 0.501 65 F N -0.588 119.321 119.950 -0.068 0.000 2.507 65 F HA 0.797 5.324 4.527 -0.001 0.000 0.327 65 F C 0.714 176.496 175.800 -0.030 0.000 1.068 65 F CA -0.953 57.010 58.000 -0.062 0.000 0.965 65 F CB 1.768 40.742 39.000 -0.043 0.000 1.192 65 F HN 0.132 nan 8.300 nan 0.000 0.476 66 R N 1.274 121.891 120.500 0.194 0.000 2.686 66 R HA 0.642 4.982 4.340 -0.001 0.000 0.283 66 R C -1.843 174.570 176.300 0.189 0.000 0.978 66 R CA -0.735 55.451 56.100 0.144 0.000 0.897 66 R CB 1.941 32.297 30.300 0.092 0.000 1.192 66 R HN 0.531 nan 8.270 nan 0.000 0.457 67 V N 5.994 126.006 119.914 0.163 0.000 2.479 67 V HA 0.009 4.128 4.120 -0.001 0.000 0.281 67 V C 0.836 177.045 176.094 0.192 0.000 1.031 67 V CA 0.192 62.614 62.300 0.205 0.000 1.038 67 V CB 1.116 33.072 31.823 0.222 0.000 0.981 67 V HN 0.761 nan 8.190 nan 0.000 0.478 68 L N 4.375 125.725 121.223 0.212 0.000 2.316 68 L HA 0.309 4.648 4.340 -0.001 0.000 0.207 68 L C 0.992 177.943 176.870 0.135 0.000 1.070 68 L CA 1.307 56.251 54.840 0.174 0.000 0.820 68 L CB 0.295 42.480 42.059 0.211 0.000 0.992 68 L HN 0.707 nan 8.230 nan 0.000 0.466 69 S N -0.966 114.820 115.700 0.142 0.000 2.547 69 S HA 0.650 5.119 4.470 -0.001 0.000 0.270 69 S C -1.319 173.313 174.600 0.053 0.000 1.150 69 S CA -0.614 57.634 58.200 0.080 0.000 0.850 69 S CB 1.168 64.393 63.200 0.041 0.000 1.118 69 S HN 0.036 nan 8.310 nan 0.000 0.461 70 M N 3.248 122.819 119.600 -0.048 0.000 2.386 70 M HA 0.625 5.105 4.480 -0.001 0.000 0.293 70 M C -1.297 174.851 176.300 -0.254 0.000 1.120 70 M CA -0.070 55.068 55.300 -0.271 0.000 0.909 70 M CB 2.029 34.413 32.600 -0.360 0.000 1.661 70 M HN 0.704 nan 8.290 nan 0.000 0.452 71 T N 2.172 116.534 114.554 -0.320 0.000 2.816 71 T HA 0.811 5.161 4.350 -0.001 0.000 0.299 71 T C -0.999 173.554 174.700 -0.245 0.000 1.230 71 T CA -0.385 61.583 62.100 -0.220 0.000 1.007 71 T CB 1.910 70.696 68.868 -0.136 0.000 1.289 71 T HN 0.892 nan 8.240 nan 0.000 0.508 72 G N 0.494 109.194 108.800 -0.167 0.000 2.415 72 G HA2 0.630 4.589 3.960 -0.001 0.000 0.327 72 G HA3 0.630 4.589 3.960 -0.001 0.000 0.327 72 G C -1.287 173.556 174.900 -0.095 0.000 1.182 72 G CA -0.483 44.533 45.100 -0.141 0.000 0.924 72 G HN 0.848 nan 8.290 nan 0.000 0.470 73 V N 3.321 123.188 119.914 -0.079 0.000 2.462 73 V HA 0.720 4.840 4.120 -0.001 0.000 0.288 73 V C 0.745 176.816 176.094 -0.038 0.000 1.020 73 V CA 1.203 63.471 62.300 -0.053 0.000 0.857 73 V CB 0.585 32.379 31.823 -0.049 0.000 1.013 73 V HN 2.300 nan 8.190 nan 0.000 0.431 74 G N 6.305 115.086 108.800 -0.031 0.000 2.531 74 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.274 74 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.274 74 G C 0.285 175.170 174.900 -0.023 0.000 1.159 74 G CA 0.594 45.681 45.100 -0.022 0.000 0.969 74 G HN 0.892 nan 8.290 nan 0.000 0.554 75 Q N 1.185 120.976 119.800 -0.016 0.000 2.198 75 Q HA 0.272 4.611 4.340 -0.001 0.000 0.209 75 Q C 0.479 176.472 176.000 -0.012 0.000 0.848 75 Q CA 0.619 56.414 55.803 -0.013 0.000 0.974 75 Q CB 0.633 29.368 28.738 -0.004 0.000 1.115 75 Q HN 0.518 nan 8.270 nan 0.000 0.494 76 T N 1.193 115.734 114.554 -0.021 0.000 2.795 76 T HA 0.404 4.754 4.350 -0.001 0.000 0.282 76 T C -0.550 174.107 174.700 -0.071 0.000 0.980 76 T CA -0.462 61.627 62.100 -0.020 0.000 1.012 76 T CB 1.273 70.139 68.868 -0.003 0.000 0.936 76 T HN -0.021 nan 8.240 nan 0.000 0.457 77 L N 4.728 125.897 121.223 -0.091 0.000 2.289 77 L HA 0.647 4.987 4.340 -0.001 0.000 0.285 77 L C -0.795 175.886 176.870 -0.314 0.000 1.049 77 L CA -0.300 54.374 54.840 -0.277 0.000 0.804 77 L CB 1.215 43.084 42.059 -0.316 0.000 1.195 77 L HN 0.437 nan 8.230 nan 0.000 0.428 78 V N 3.889 123.544 119.914 -0.431 0.000 2.735 78 V HA 0.503 4.622 4.120 -0.001 0.000 0.310 78 V C -0.955 174.927 176.094 -0.353 0.000 1.061 78 V CA -0.820 61.343 62.300 -0.228 0.000 0.913 78 V CB 2.150 33.915 31.823 -0.097 0.000 1.005 78 V HN 0.647 nan 8.190 nan 0.000 0.428 79 W N 2.287 123.600 121.300 0.022 0.000 2.656 79 W HA 0.470 5.130 4.660 -0.001 0.000 0.327 79 W C -0.538 176.008 176.519 0.045 0.000 1.041 79 W CA -0.726 56.639 57.345 0.032 0.000 1.229 79 W CB 1.955 31.432 29.460 0.028 0.000 1.397 79 W HN 0.595 nan 8.180 nan 0.000 0.479 80 C N 6.311 125.766 119.300 0.258 0.000 2.251 80 C HA 0.694 5.154 4.460 -0.001 0.000 0.323 80 C C -0.261 174.904 174.990 0.291 0.000 1.241 80 C CA -0.247 58.907 59.018 0.227 0.000 1.601 80 C CB -1.337 26.493 27.740 0.149 0.000 2.251 80 C HN 0.486 nan 8.230 nan 0.000 0.488 81 L N 5.463 126.869 121.223 0.305 0.000 2.334 81 L HA 0.593 4.933 4.340 -0.001 0.000 0.273 81 L C -0.092 177.047 176.870 0.449 0.000 1.013 81 L CA -0.240 54.796 54.840 0.328 0.000 0.816 81 L CB 1.264 43.455 42.059 0.220 0.000 1.278 81 L HN 0.691 nan 8.230 nan 0.000 0.431 82 H N 1.882 121.095 119.070 0.238 0.000 2.572 82 H HA 0.379 4.935 4.556 -0.001 0.000 0.359 82 H C -0.819 174.466 175.328 -0.072 0.000 1.134 82 H CA -0.854 55.182 56.048 -0.019 0.000 1.187 82 H CB 1.470 31.123 29.762 -0.182 0.000 1.597 82 H HN 0.256 nan 8.280 nan 0.000 0.524 83 K N 3.758 123.666 120.400 -0.821 0.000 2.237 83 K HA 0.104 4.423 4.320 -0.001 0.000 0.283 83 K C -0.566 175.501 176.600 -0.888 0.000 1.080 83 K CA 0.371 56.047 56.287 -1.019 0.000 0.965 83 K CB -0.257 31.695 32.500 -0.912 0.000 1.098 83 K HN 0.776 nan 8.250 nan 0.000 0.434 84 E N 0.000 119.874 120.200 -0.544 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 84 E CA 0.000 56.214 56.400 -0.310 0.000 0.976 84 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440