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 1is8_1_M 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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 P HA 0.018 nan 4.420 nan 0.000 0.227 2 P C -0.276 177.016 177.300 -0.013 0.000 1.161 2 P CA 1.155 64.199 63.100 -0.094 0.000 0.788 2 P CB 0.327 31.958 31.700 -0.116 0.000 0.822 3 Y N -0.273 120.195 120.300 0.280 0.000 2.387 3 Y HA 0.499 5.049 4.550 -0.000 0.000 0.330 3 Y C 0.333 176.359 175.900 0.209 0.000 1.133 3 Y CA -0.971 57.296 58.100 0.277 0.000 1.152 3 Y CB 1.340 39.914 38.460 0.191 0.000 1.215 3 Y HN -0.233 nan 8.280 nan 0.000 0.466 4 L N 3.431 124.863 121.223 0.347 0.000 2.422 4 L HA 0.619 4.958 4.340 -0.000 0.000 0.264 4 L C -1.643 175.310 176.870 0.138 0.000 0.984 4 L CA -0.626 54.290 54.840 0.127 0.000 0.819 4 L CB 2.070 44.031 42.059 -0.164 0.000 1.330 4 L HN 0.518 nan 8.230 nan 0.000 0.410 5 L N 5.471 126.752 121.223 0.097 0.000 2.406 5 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 5 L C -0.674 176.264 176.870 0.114 0.000 0.980 5 L CA -0.551 54.360 54.840 0.118 0.000 0.831 5 L CB 1.809 43.926 42.059 0.097 0.000 1.253 5 L HN 0.582 nan 8.230 nan 0.000 0.406 6 I N 0.612 121.286 120.570 0.174 0.000 2.892 6 I HA 0.956 5.125 4.170 -0.000 0.000 0.306 6 I C -0.366 175.945 176.117 0.324 0.000 1.078 6 I CA -0.392 61.020 61.300 0.186 0.000 1.032 6 I CB 2.470 40.532 38.000 0.103 0.000 1.229 6 I HN 0.630 nan 8.210 nan 0.000 0.435 7 S N 1.795 117.672 115.700 0.295 0.000 2.615 7 S HA 0.763 5.233 4.470 -0.000 0.000 0.269 7 S C -0.813 173.960 174.600 0.289 0.000 1.161 7 S CA -0.547 57.853 58.200 0.334 0.000 0.817 7 S CB 1.874 65.178 63.200 0.173 0.000 1.131 7 S HN 1.047 nan 8.310 nan 0.000 0.467 8 T N 0.002 114.723 114.554 0.280 0.000 2.843 8 T HA 0.599 4.949 4.350 -0.000 0.000 0.302 8 T C -1.971 172.806 174.700 0.129 0.000 1.232 8 T CA -0.428 61.794 62.100 0.202 0.000 1.009 8 T CB 1.966 70.978 68.868 0.241 0.000 1.254 8 T HN 0.756 nan 8.240 nan 0.000 0.504 9 Q N 1.630 121.483 119.800 0.089 0.000 2.399 9 Q HA 0.652 4.991 4.340 -0.000 0.000 0.276 9 Q C 0.760 176.787 176.000 0.046 0.000 1.098 9 Q CA -0.832 55.003 55.803 0.054 0.000 0.827 9 Q CB 2.418 31.178 28.738 0.037 0.000 1.386 9 Q HN 0.788 nan 8.270 nan 0.000 0.443 10 I N -1.632 118.956 120.570 0.030 0.000 4.352 10 I HA -0.427 3.743 4.170 -0.000 0.000 0.074 10 I C 0.254 176.390 176.117 0.032 0.000 0.580 10 I CA 1.584 62.899 61.300 0.024 0.000 1.060 10 I CB -0.676 37.336 38.000 0.020 0.000 0.947 10 I HN 0.540 nan 8.210 nan 0.000 0.174 11 R N 0.634 121.161 120.500 0.046 0.000 2.673 11 R HA 0.505 4.844 4.340 -0.000 0.000 0.281 11 R C 0.412 176.762 176.300 0.083 0.000 0.991 11 R CA -0.339 55.793 56.100 0.054 0.000 0.896 11 R CB 1.694 32.019 30.300 0.042 0.000 1.201 11 R HN 0.428 nan 8.270 nan 0.000 0.457 12 M N 0.527 120.186 119.600 0.099 0.000 2.447 12 M HA 0.078 4.558 4.480 -0.000 0.000 0.264 12 M C 0.834 177.199 176.300 0.108 0.000 1.095 12 M CA 1.177 56.568 55.300 0.150 0.000 1.125 12 M CB 0.102 32.820 32.600 0.196 0.000 1.389 12 M HN 0.278 nan 8.290 nan 0.000 0.459 13 E N 1.501 121.744 120.200 0.072 0.000 2.502 13 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 13 E C 0.326 176.948 176.600 0.037 0.000 1.062 13 E CA 0.157 56.586 56.400 0.048 0.000 0.867 13 E CB 0.018 29.741 29.700 0.038 0.000 0.888 13 E HN 0.415 nan 8.360 nan 0.000 0.510 14 V N -0.399 119.542 119.914 0.045 0.000 3.114 14 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 14 V C 0.095 176.218 176.094 0.049 0.000 1.168 14 V CA -0.300 62.023 62.300 0.038 0.000 1.015 14 V CB 1.971 33.815 31.823 0.034 0.000 1.050 14 V HN 0.180 nan 8.190 nan 0.000 0.433 15 G N 3.503 112.331 108.800 0.046 0.000 2.508 15 G HA2 0.590 4.550 3.960 -0.000 0.000 0.278 15 G HA3 0.590 4.550 3.960 -0.000 0.000 0.278 15 G C -2.443 172.494 174.900 0.061 0.000 1.389 15 G CA -0.930 44.207 45.100 0.061 0.000 1.050 15 G HN 0.714 nan 8.290 nan 0.000 0.522 16 P HA 0.263 nan 4.420 nan 0.000 0.274 16 P C -0.763 176.608 177.300 0.118 0.000 1.256 16 P CA 0.048 63.216 63.100 0.114 0.000 0.795 16 P CB 0.991 32.761 31.700 0.116 0.000 1.038 17 T N 2.068 116.708 114.554 0.142 0.000 2.840 17 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 17 T C 0.164 174.962 174.700 0.164 0.000 0.991 17 T CA -0.497 61.680 62.100 0.127 0.000 0.964 17 T CB 0.495 69.399 68.868 0.060 0.000 0.954 17 T HN 0.222 nan 8.240 nan 0.000 0.438 18 M N 3.808 123.511 119.600 0.172 0.000 2.188 18 M HA 0.189 4.669 4.480 -0.000 0.000 0.354 18 M C 1.205 177.599 176.300 0.155 0.000 1.342 18 M CA -0.225 55.191 55.300 0.193 0.000 1.117 18 M CB 0.526 33.232 32.600 0.177 0.000 1.670 18 M HN 0.573 nan 8.290 nan 0.000 0.466 19 V N 0.376 120.383 119.914 0.156 0.000 3.432 19 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 19 V C 0.454 176.599 176.094 0.085 0.000 1.464 19 V CA 0.347 62.695 62.300 0.080 0.000 1.046 19 V CB 0.265 32.096 31.823 0.014 0.000 0.887 19 V HN 0.896 nan 8.190 nan 0.000 0.441 20 G N 0.438 109.356 108.800 0.196 0.000 2.547 20 G HA2 0.497 4.456 3.960 -0.000 0.000 0.291 20 G HA3 0.497 4.456 3.960 -0.000 0.000 0.291 20 G C -2.007 173.110 174.900 0.362 0.000 1.471 20 G CA 0.006 45.245 45.100 0.230 0.000 0.798 20 G HN 0.332 nan 8.290 nan 0.000 0.504 21 D N -1.066 119.524 120.400 0.316 0.000 2.592 21 D HA 0.273 4.913 4.640 -0.000 0.000 0.259 21 D C 0.782 177.262 176.300 0.300 0.000 1.144 21 D CA -0.557 53.606 54.000 0.272 0.000 1.080 21 D CB 2.221 43.116 40.800 0.158 0.000 1.225 21 D HN 0.490 nan 8.370 nan 0.000 0.619 22 E N -0.899 119.376 120.200 0.126 0.000 2.219 22 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 22 E C 0.523 177.078 176.600 -0.074 0.000 0.998 22 E CA 1.157 57.540 56.400 -0.028 0.000 0.818 22 E CB 0.017 29.605 29.700 -0.186 0.000 0.741 22 E HN 0.372 nan 8.360 nan 0.000 0.477 23 H N -0.143 119.039 119.070 0.188 0.000 2.524 23 H HA 0.299 4.854 4.556 -0.001 0.000 0.299 23 H C -0.186 175.210 175.328 0.113 0.000 1.074 23 H CA -0.149 55.977 56.048 0.131 0.000 1.115 23 H CB 0.316 30.137 29.762 0.097 0.000 1.522 23 H HN -0.063 nan 8.280 nan 0.000 0.543 24 S N 0.816 116.638 115.700 0.205 0.000 2.632 24 S HA -0.007 4.462 4.470 -0.000 0.000 0.267 24 S C 0.448 175.037 174.600 -0.018 0.000 1.276 24 S CA -0.680 57.560 58.200 0.068 0.000 0.998 24 S CB 1.500 64.683 63.200 -0.028 0.000 0.953 24 S HN 0.370 nan 8.310 nan 0.000 0.547 25 D N 1.585 121.958 120.400 -0.045 0.000 2.389 25 D HA 0.082 4.722 4.640 -0.000 0.000 0.263 25 D C -1.706 174.511 176.300 -0.139 0.000 1.255 25 D CA -1.549 52.422 54.000 -0.049 0.000 0.914 25 D CB 0.983 41.776 40.800 -0.012 0.000 1.116 25 D HN 0.066 nan 8.370 nan 0.000 0.502 26 P HA -0.143 nan 4.420 nan 0.000 0.216 26 P C 0.925 178.160 177.300 -0.109 0.000 1.150 26 P CA 1.184 64.214 63.100 -0.117 0.000 0.837 26 P CB 0.325 32.009 31.700 -0.027 0.000 0.786 27 E N -0.800 119.360 120.200 -0.066 0.000 2.031 27 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 27 E C 1.935 178.497 176.600 -0.064 0.000 0.994 27 E CA 0.842 57.213 56.400 -0.049 0.000 0.800 27 E CB -0.845 28.840 29.700 -0.024 0.000 0.752 27 E HN 0.104 nan 8.360 nan 0.000 0.447 28 L N 0.974 122.156 121.223 -0.068 0.000 2.042 28 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 28 L C 2.177 178.966 176.870 -0.134 0.000 1.076 28 L CA 1.701 56.498 54.840 -0.071 0.000 0.749 28 L CB -0.345 41.681 42.059 -0.054 0.000 0.893 28 L HN 0.134 nan 8.230 nan 0.000 0.432 29 M N -1.010 118.454 119.600 -0.226 0.000 2.108 29 M HA -0.249 4.230 4.480 -0.000 0.000 0.261 29 M C 2.301 178.504 176.300 -0.162 0.000 1.066 29 M CA 1.729 56.849 55.300 -0.301 0.000 1.107 29 M CB -1.365 30.823 32.600 -0.687 0.000 1.356 29 M HN 0.503 nan 8.290 nan 0.000 0.406 30 Q N 0.279 120.007 119.800 -0.121 0.000 2.046 30 Q HA -0.198 4.141 4.340 -0.000 0.000 0.200 30 Q C 2.012 177.979 176.000 -0.056 0.000 0.975 30 Q CA 1.473 57.237 55.803 -0.065 0.000 0.836 30 Q CB 0.018 28.729 28.738 -0.046 0.000 0.896 30 Q HN 0.577 nan 8.270 nan 0.000 0.428 31 Q N -0.075 119.692 119.800 -0.055 0.000 2.181 31 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 31 Q C 1.975 177.946 176.000 -0.047 0.000 0.980 31 Q CA 1.140 56.918 55.803 -0.041 0.000 0.862 31 Q CB 0.002 28.722 28.738 -0.030 0.000 0.905 31 Q HN 0.429 nan 8.270 nan 0.000 0.429 32 L N -1.166 120.018 121.223 -0.066 0.000 2.492 32 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 32 L C 1.127 177.961 176.870 -0.060 0.000 1.132 32 L CA 0.431 55.231 54.840 -0.067 0.000 0.850 32 L CB -0.065 41.942 42.059 -0.086 0.000 0.966 32 L HN 0.420 nan 8.230 nan 0.000 0.454 33 G N 0.609 109.374 108.800 -0.059 0.000 2.160 33 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.244 33 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.244 33 G C 0.331 175.184 174.900 -0.078 0.000 1.022 33 G CA 0.092 45.159 45.100 -0.056 0.000 0.741 33 G HN 0.489 nan 8.290 nan 0.000 0.508 34 A N -0.309 122.467 122.820 -0.074 0.000 2.351 34 A HA 0.787 5.107 4.320 -0.000 0.000 0.257 34 A C 0.787 178.322 177.584 -0.081 0.000 1.087 34 A CA 0.839 52.824 52.037 -0.087 0.000 0.798 34 A CB 0.666 19.667 19.000 0.003 0.000 1.033 34 A HN 1.072 nan 8.150 nan 0.000 0.488 35 S N 0.254 115.771 115.700 -0.306 0.000 2.638 35 S HA 0.549 5.019 4.470 -0.000 0.000 0.298 35 S C -0.147 174.351 174.600 -0.169 0.000 1.111 35 S CA -0.716 57.315 58.200 -0.282 0.000 1.027 35 S CB 1.466 64.360 63.200 -0.511 0.000 1.064 35 S HN 0.716 nan 8.310 nan 0.000 0.525 36 K N 1.224 121.567 120.400 -0.096 0.000 2.208 36 K HA 0.670 4.990 4.320 -0.000 0.000 0.247 36 K C -0.591 176.022 176.600 0.022 0.000 0.953 36 K CA -0.772 55.380 56.287 -0.226 0.000 0.837 36 K CB 0.934 33.179 32.500 -0.425 0.000 1.131 36 K HN 0.836 nan 8.250 nan 0.000 0.431 37 R N 1.350 121.893 120.500 0.072 0.000 2.765 37 R HA 0.305 4.644 4.340 -0.000 0.000 0.277 37 R C -1.894 174.363 176.300 -0.072 0.000 1.028 37 R CA -1.124 55.026 56.100 0.084 0.000 0.860 37 R CB 0.992 31.351 30.300 0.099 0.000 1.270 37 R HN 0.591 nan 8.270 nan 0.000 0.484 38 R N 2.285 122.629 120.500 -0.261 0.000 2.468 38 R HA 0.331 4.671 4.340 -0.000 0.000 0.302 38 R C -1.074 174.993 176.300 -0.389 0.000 1.041 38 R CA -0.634 55.138 56.100 -0.545 0.000 0.899 38 R CB 1.940 31.649 30.300 -0.985 0.000 1.167 38 R HN 0.465 nan 8.270 nan 0.000 0.483 39 V N 5.519 125.206 119.914 -0.379 0.000 2.599 39 V HA -0.029 4.091 4.120 -0.000 0.000 0.300 39 V C 1.229 177.162 176.094 -0.268 0.000 1.034 39 V CA -0.024 62.109 62.300 -0.279 0.000 1.115 39 V CB 0.730 32.401 31.823 -0.252 0.000 0.934 39 V HN 0.747 nan 8.190 nan 0.000 0.485 40 L N 4.842 125.953 121.223 -0.187 0.000 2.615 40 L HA 0.222 4.562 4.340 -0.000 0.000 0.284 40 L C 1.389 178.172 176.870 -0.145 0.000 1.237 40 L CA 1.517 56.267 54.840 -0.151 0.000 0.905 40 L CB 0.040 42.036 42.059 -0.105 0.000 1.149 40 L HN 1.070 nan 8.230 nan 0.000 0.499 41 G N 3.076 111.795 108.800 -0.135 0.000 2.284 41 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.230 41 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.230 41 G C 0.331 175.158 174.900 -0.122 0.000 1.021 41 G CA 0.199 45.236 45.100 -0.105 0.000 0.619 41 G HN 0.680 nan 8.290 nan 0.000 0.510 42 N N 0.855 119.423 118.700 -0.220 0.000 2.524 42 N HA 0.414 5.153 4.740 -0.000 0.000 0.283 42 N C 0.562 175.893 175.510 -0.299 0.000 1.142 42 N CA 0.170 53.040 53.050 -0.300 0.000 0.984 42 N CB 0.308 38.380 38.487 -0.692 0.000 1.155 42 N HN 0.624 nan 8.380 nan 0.000 0.467 43 N N 1.349 119.993 118.700 -0.093 0.000 2.378 43 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 43 N C -1.212 174.360 175.510 0.105 0.000 1.137 43 N CA -0.415 52.633 53.050 -0.002 0.000 0.862 43 N CB -0.089 38.455 38.487 0.094 0.000 1.116 43 N HN 0.353 nan 8.380 nan 0.000 0.499 44 F N -3.230 116.641 119.950 -0.133 0.000 2.703 44 F HA 0.495 5.022 4.527 -0.001 0.000 0.308 44 F C -1.625 174.065 175.800 -0.184 0.000 1.126 44 F CA -1.738 56.209 58.000 -0.088 0.000 0.959 44 F CB 0.646 39.632 39.000 -0.024 0.000 1.297 44 F HN -0.271 nan 8.300 nan 0.000 0.441 45 Y N 1.068 121.393 120.300 0.042 0.000 2.354 45 Y HA 0.555 5.105 4.550 -0.000 0.000 0.322 45 Y C 0.073 176.004 175.900 0.051 0.000 1.253 45 Y CA -0.355 57.699 58.100 -0.077 0.000 1.272 45 Y CB 1.474 39.850 38.460 -0.141 0.000 1.255 45 Y HN 0.720 nan 8.280 nan 0.000 0.500 46 E N 0.533 120.799 120.200 0.111 0.000 2.356 46 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 46 E C -2.224 174.401 176.600 0.041 0.000 0.904 46 E CA -0.985 55.508 56.400 0.156 0.000 0.757 46 E CB 1.609 31.449 29.700 0.234 0.000 1.232 46 E HN 0.553 nan 8.360 nan 0.000 0.442 47 Y N 1.654 122.070 120.300 0.193 0.000 2.331 47 Y HA 0.364 4.914 4.550 -0.000 0.000 0.338 47 Y C -0.547 175.453 175.900 0.166 0.000 0.992 47 Y CA -0.541 57.634 58.100 0.126 0.000 1.121 47 Y CB 1.211 39.700 38.460 0.049 0.000 1.184 47 Y HN 0.543 nan 8.280 nan 0.000 0.469 48 Y N 0.283 120.686 120.300 0.173 0.000 2.633 48 Y HA 0.920 5.469 4.550 -0.000 0.000 0.339 48 Y C -1.820 174.132 175.900 0.087 0.000 1.045 48 Y CA -1.588 56.579 58.100 0.111 0.000 1.098 48 Y CB 1.140 39.644 38.460 0.073 0.000 1.296 48 Y HN 0.297 nan 8.280 nan 0.000 0.494 49 V N 1.399 121.394 119.914 0.135 0.000 2.971 49 V HA 0.258 4.378 4.120 -0.000 0.000 0.309 49 V C -0.473 175.711 176.094 0.151 0.000 1.130 49 V CA -0.958 61.359 62.300 0.029 0.000 0.964 49 V CB 2.341 34.166 31.823 0.003 0.000 1.029 49 V HN 0.945 nan 8.190 nan 0.000 0.427 50 N N 1.257 120.019 118.700 0.104 0.000 2.398 50 N HA 0.058 4.797 4.740 -0.000 0.000 0.188 50 N C 0.157 175.704 175.510 0.061 0.000 1.122 50 N CA 0.180 53.298 53.050 0.113 0.000 0.866 50 N CB 0.233 38.779 38.487 0.099 0.000 0.970 50 N HN 0.661 nan 8.380 nan 0.000 0.462 51 D N 1.627 122.047 120.400 0.034 0.000 2.357 51 D HA 0.170 4.810 4.640 -0.000 0.000 0.242 51 D C -2.227 174.076 176.300 0.004 0.000 1.153 51 D CA -0.998 53.006 54.000 0.008 0.000 0.918 51 D CB 0.674 41.464 40.800 -0.017 0.000 1.181 51 D HN 0.023 nan 8.370 nan 0.000 0.435 52 P HA 0.106 nan 4.420 nan 0.000 0.277 52 P C -1.767 175.490 177.300 -0.072 0.000 1.240 52 P CA -1.110 61.981 63.100 -0.015 0.000 0.798 52 P CB 0.343 32.037 31.700 -0.011 0.000 0.979 53 P HA -0.201 nan 4.420 nan 0.000 0.216 53 P C 1.500 178.578 177.300 -0.370 0.000 1.150 53 P CA 1.601 64.514 63.100 -0.311 0.000 0.843 53 P CB 0.173 31.577 31.700 -0.493 0.000 0.787 54 R N -0.472 119.885 120.500 -0.239 0.000 2.096 54 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 54 R C 2.381 178.587 176.300 -0.157 0.000 1.139 54 R CA 1.494 57.480 56.100 -0.189 0.000 0.952 54 R CB -0.590 29.656 30.300 -0.090 0.000 0.854 54 R HN 0.095 nan 8.270 nan 0.000 0.436 55 I N 0.520 121.021 120.570 -0.115 0.000 2.163 55 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 55 I C 2.421 178.474 176.117 -0.107 0.000 1.085 55 I CA 1.256 62.503 61.300 -0.087 0.000 1.347 55 I CB -1.074 36.890 38.000 -0.060 0.000 1.044 55 I HN 0.052 nan 8.210 nan 0.000 0.408 56 V N 0.900 120.731 119.914 -0.138 0.000 2.407 56 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 56 V C 2.602 178.590 176.094 -0.176 0.000 1.055 56 V CA 1.311 63.523 62.300 -0.148 0.000 1.049 56 V CB -0.559 31.169 31.823 -0.158 0.000 0.662 56 V HN 0.336 nan 8.190 nan 0.000 0.455 57 L N -0.340 120.740 121.223 -0.238 0.000 2.046 57 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 57 L C 2.429 179.230 176.870 -0.115 0.000 1.077 57 L CA 1.580 56.287 54.840 -0.222 0.000 0.747 57 L CB -0.716 41.157 42.059 -0.310 0.000 0.896 57 L HN 0.331 nan 8.230 nan 0.000 0.432 58 D N 0.295 120.637 120.400 -0.098 0.000 2.097 58 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 58 D C 2.195 178.474 176.300 -0.036 0.000 0.989 58 D CA 1.200 55.167 54.000 -0.054 0.000 0.827 58 D CB -0.063 40.708 40.800 -0.048 0.000 0.966 58 D HN 0.241 nan 8.370 nan 0.000 0.456 59 K N -0.016 120.355 120.400 -0.048 0.000 2.103 59 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 59 K C 1.978 178.572 176.600 -0.010 0.000 1.048 59 K CA 0.505 56.772 56.287 -0.033 0.000 0.930 59 K CB -0.099 32.372 32.500 -0.048 0.000 0.716 59 K HN 0.048 nan 8.250 nan 0.000 0.444 60 L N 1.430 122.637 121.223 -0.028 0.000 2.141 60 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 60 L C 2.314 179.278 176.870 0.157 0.000 1.094 60 L CA 1.602 56.455 54.840 0.022 0.000 0.763 60 L CB -0.593 41.401 42.059 -0.109 0.000 0.908 60 L HN 0.223 nan 8.230 nan 0.000 0.437 61 E N -1.309 118.937 120.200 0.075 0.000 2.106 61 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 61 E C 2.309 178.942 176.600 0.054 0.000 0.984 61 E CA 1.559 58.003 56.400 0.072 0.000 0.806 61 E CB -0.116 29.601 29.700 0.029 0.000 0.750 61 E HN 0.516 nan 8.360 nan 0.000 0.458 62 C N 0.656 119.980 119.300 0.040 0.000 2.422 62 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 62 C C 2.232 177.240 174.990 0.030 0.000 1.305 62 C CA 0.619 59.651 59.018 0.022 0.000 1.757 62 C CB -1.028 26.719 27.740 0.012 0.000 1.962 62 C HN 0.331 nan 8.230 nan 0.000 0.499 63 R N 0.405 120.958 120.500 0.088 0.000 2.335 63 R HA 0.268 4.608 4.340 -0.000 0.000 0.223 63 R C 1.482 177.768 176.300 -0.023 0.000 0.940 63 R CA 0.675 56.833 56.100 0.097 0.000 1.086 63 R CB -0.529 29.913 30.300 0.238 0.000 1.073 63 R HN 0.555 nan 8.270 nan 0.000 0.504 64 G N -0.902 107.869 108.800 -0.048 0.000 2.141 64 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.231 64 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.231 64 G C -0.129 174.578 174.900 -0.322 0.000 0.984 64 G CA -0.461 44.513 45.100 -0.211 0.000 0.660 64 G HN 0.216 nan 8.290 nan 0.000 0.525 65 F N 0.183 120.092 119.950 -0.068 0.000 2.399 65 F HA 0.792 5.319 4.527 -0.000 0.000 0.328 65 F C 0.863 176.646 175.800 -0.028 0.000 1.084 65 F CA -0.758 57.205 58.000 -0.063 0.000 1.053 65 F CB 1.387 40.362 39.000 -0.041 0.000 1.209 65 F HN 0.093 nan 8.300 nan 0.000 0.502 66 R N 1.123 121.737 120.500 0.190 0.000 2.628 66 R HA 0.610 4.950 4.340 -0.000 0.000 0.288 66 R C -1.799 174.611 176.300 0.184 0.000 0.980 66 R CA -0.761 55.424 56.100 0.142 0.000 0.891 66 R CB 1.894 32.250 30.300 0.094 0.000 1.188 66 R HN 0.535 nan 8.270 nan 0.000 0.450 67 V N 6.459 126.472 119.914 0.164 0.000 2.479 67 V HA 0.021 4.141 4.120 -0.000 0.000 0.281 67 V C 1.270 177.478 176.094 0.190 0.000 1.031 67 V CA 0.424 62.847 62.300 0.206 0.000 1.038 67 V CB 1.081 33.042 31.823 0.231 0.000 0.981 67 V HN 0.801 nan 8.190 nan 0.000 0.478 68 L N 3.398 124.745 121.223 0.206 0.000 2.316 68 L HA 0.250 4.590 4.340 -0.000 0.000 0.207 68 L C 0.982 177.929 176.870 0.128 0.000 1.070 68 L CA 0.758 55.698 54.840 0.166 0.000 0.820 68 L CB 0.413 42.590 42.059 0.196 0.000 0.992 68 L HN 0.678 nan 8.230 nan 0.000 0.466 69 S N -0.528 115.253 115.700 0.134 0.000 2.537 69 S HA 0.557 5.026 4.470 -0.000 0.000 0.271 69 S C -1.302 173.318 174.600 0.034 0.000 1.148 69 S CA -0.584 57.659 58.200 0.070 0.000 0.868 69 S CB 1.858 65.080 63.200 0.038 0.000 1.115 69 S HN 0.089 nan 8.310 nan 0.000 0.461 70 M N 3.443 123.004 119.600 -0.065 0.000 2.393 70 M HA 0.634 5.114 4.480 -0.000 0.000 0.299 70 M C -1.360 174.782 176.300 -0.263 0.000 1.103 70 M CA -0.077 55.047 55.300 -0.293 0.000 0.910 70 M CB 2.005 34.386 32.600 -0.365 0.000 1.659 70 M HN 0.700 nan 8.290 nan 0.000 0.445 71 T N 2.424 116.783 114.554 -0.325 0.000 2.853 71 T HA 0.752 5.102 4.350 -0.000 0.000 0.311 71 T C -0.865 173.692 174.700 -0.239 0.000 1.307 71 T CA -0.365 61.603 62.100 -0.221 0.000 1.019 71 T CB 1.779 70.566 68.868 -0.135 0.000 1.264 71 T HN 0.905 nan 8.240 nan 0.000 0.497 72 G N 0.608 109.308 108.800 -0.168 0.000 2.389 72 G HA2 0.657 4.617 3.960 -0.000 0.000 0.328 72 G HA3 0.657 4.617 3.960 -0.000 0.000 0.328 72 G C -1.222 173.622 174.900 -0.095 0.000 1.133 72 G CA -0.511 44.506 45.100 -0.139 0.000 0.891 72 G HN 0.930 nan 8.290 nan 0.000 0.485 73 V N 2.329 122.197 119.914 -0.077 0.000 2.624 73 V HA 0.654 4.773 4.120 -0.000 0.000 0.294 73 V C 0.674 176.744 176.094 -0.040 0.000 1.077 73 V CA 1.198 63.465 62.300 -0.054 0.000 0.905 73 V CB 0.845 32.636 31.823 -0.053 0.000 1.025 73 V HN 2.375 nan 8.190 nan 0.000 0.440 74 G N 6.205 114.986 108.800 -0.032 0.000 2.556 74 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.283 74 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.283 74 G C 0.279 175.166 174.900 -0.022 0.000 1.177 74 G CA 0.652 45.739 45.100 -0.022 0.000 0.978 74 G HN 0.947 nan 8.290 nan 0.000 0.554 75 Q N 1.358 121.150 119.800 -0.014 0.000 2.189 75 Q HA 0.280 4.620 4.340 -0.000 0.000 0.221 75 Q C 0.197 176.192 176.000 -0.008 0.000 0.848 75 Q CA 0.532 56.328 55.803 -0.010 0.000 1.007 75 Q CB 0.591 29.328 28.738 -0.002 0.000 1.116 75 Q HN 0.522 nan 8.270 nan 0.000 0.481 76 T N 1.269 115.812 114.554 -0.019 0.000 2.771 76 T HA 0.396 4.745 4.350 -0.000 0.000 0.281 76 T C -0.638 174.022 174.700 -0.066 0.000 0.982 76 T CA -0.484 61.605 62.100 -0.017 0.000 0.978 76 T CB 1.305 70.169 68.868 -0.006 0.000 0.930 76 T HN 0.019 nan 8.240 nan 0.000 0.447 77 L N 5.514 126.687 121.223 -0.084 0.000 2.272 77 L HA 0.662 5.001 4.340 -0.000 0.000 0.289 77 L C -0.866 175.795 176.870 -0.348 0.000 1.032 77 L CA -0.388 54.292 54.840 -0.266 0.000 0.810 77 L CB 0.843 42.739 42.059 -0.272 0.000 1.205 77 L HN 0.440 nan 8.230 nan 0.000 0.422 78 V N 4.526 124.177 119.914 -0.438 0.000 2.628 78 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 78 V C -0.793 175.052 176.094 -0.417 0.000 1.045 78 V CA -0.734 61.413 62.300 -0.256 0.000 0.905 78 V CB 2.027 33.789 31.823 -0.101 0.000 0.997 78 V HN 0.674 nan 8.190 nan 0.000 0.436 79 W N 2.072 123.387 121.300 0.026 0.000 2.656 79 W HA 0.478 5.137 4.660 -0.001 0.000 0.327 79 W C -0.598 175.949 176.519 0.048 0.000 1.041 79 W CA -0.719 56.647 57.345 0.035 0.000 1.229 79 W CB 1.942 31.419 29.460 0.030 0.000 1.397 79 W HN 0.597 nan 8.180 nan 0.000 0.479 80 C N 6.181 125.634 119.300 0.255 0.000 2.251 80 C HA 0.709 5.169 4.460 -0.000 0.000 0.323 80 C C -0.294 174.869 174.990 0.287 0.000 1.241 80 C CA -0.243 58.913 59.018 0.229 0.000 1.601 80 C CB -1.240 26.595 27.740 0.158 0.000 2.251 80 C HN 0.493 nan 8.230 nan 0.000 0.488 81 L N 5.254 126.653 121.223 0.294 0.000 2.334 81 L HA 0.617 4.957 4.340 -0.000 0.000 0.272 81 L C -0.139 176.979 176.870 0.412 0.000 1.020 81 L CA -0.242 54.783 54.840 0.308 0.000 0.812 81 L CB 1.273 43.453 42.059 0.202 0.000 1.264 81 L HN 0.706 nan 8.230 nan 0.000 0.439 82 H N 0.798 119.996 119.070 0.214 0.000 2.679 82 H HA 0.450 5.006 4.556 -0.001 0.000 0.360 82 H C -0.341 174.959 175.328 -0.048 0.000 1.105 82 H CA -0.644 55.390 56.048 -0.024 0.000 1.196 82 H CB 1.826 31.479 29.762 -0.180 0.000 1.636 82 H HN 0.610 nan 8.280 nan 0.000 0.531 83 K N 2.529 122.459 120.400 -0.782 0.000 3.623 83 K HA 0.338 4.658 4.320 -0.000 0.000 0.187 83 K C -0.515 175.539 176.600 -0.909 0.000 1.136 83 K CA 0.055 55.788 56.287 -0.923 0.000 1.555 83 K CB 0.443 32.222 32.500 -1.202 0.000 2.144 83 K HN 0.568 nan 8.250 nan 0.000 0.483 84 E N 0.000 119.767 120.200 -0.722 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.134 56.400 -0.444 0.000 0.976 84 E CB 0.000 29.524 29.700 -0.293 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440