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_L 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 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.664 32.600 0.106 0.000 1.302 2 P HA 0.039 nan 4.420 nan 0.000 0.227 2 P C -0.285 177.016 177.300 0.001 0.000 1.161 2 P CA 1.100 64.152 63.100 -0.080 0.000 0.788 2 P CB 0.360 31.996 31.700 -0.106 0.000 0.822 3 Y N -0.195 120.271 120.300 0.277 0.000 2.361 3 Y HA 0.496 5.046 4.550 -0.001 0.000 0.332 3 Y C 0.347 176.357 175.900 0.183 0.000 1.101 3 Y CA -0.942 57.318 58.100 0.266 0.000 1.137 3 Y CB 1.326 39.898 38.460 0.187 0.000 1.207 3 Y HN -0.228 nan 8.280 nan 0.000 0.463 4 L N 3.477 124.888 121.223 0.314 0.000 2.409 4 L HA 0.631 4.970 4.340 -0.001 0.000 0.262 4 L C -1.640 175.302 176.870 0.120 0.000 0.992 4 L CA -0.643 54.253 54.840 0.093 0.000 0.817 4 L CB 2.080 44.006 42.059 -0.221 0.000 1.350 4 L HN 0.515 nan 8.230 nan 0.000 0.411 5 L N 5.442 126.716 121.223 0.085 0.000 2.406 5 L HA 0.670 5.010 4.340 -0.001 0.000 0.272 5 L C -0.656 176.280 176.870 0.109 0.000 0.980 5 L CA -0.524 54.383 54.840 0.111 0.000 0.831 5 L CB 1.763 43.878 42.059 0.094 0.000 1.253 5 L HN 0.572 nan 8.230 nan 0.000 0.406 6 I N 0.598 121.270 120.570 0.169 0.000 3.002 6 I HA 0.966 5.136 4.170 -0.001 0.000 0.310 6 I C -0.311 175.997 176.117 0.318 0.000 1.087 6 I CA -0.399 61.010 61.300 0.182 0.000 1.017 6 I CB 2.449 40.507 38.000 0.096 0.000 1.226 6 I HN 0.639 nan 8.210 nan 0.000 0.443 7 S N 1.711 117.586 115.700 0.292 0.000 2.611 7 S HA 0.750 5.219 4.470 -0.001 0.000 0.268 7 S C -0.797 173.975 174.600 0.286 0.000 1.156 7 S CA -0.539 57.861 58.200 0.333 0.000 0.817 7 S CB 1.843 65.147 63.200 0.174 0.000 1.122 7 S HN 1.052 nan 8.310 nan 0.000 0.466 8 T N -0.080 114.639 114.554 0.275 0.000 2.821 8 T HA 0.611 4.960 4.350 -0.001 0.000 0.306 8 T C -1.985 172.791 174.700 0.126 0.000 1.313 8 T CA -0.425 61.794 62.100 0.198 0.000 1.012 8 T CB 1.967 70.979 68.868 0.240 0.000 1.298 8 T HN 0.760 nan 8.240 nan 0.000 0.502 9 Q N 1.459 121.312 119.800 0.087 0.000 2.399 9 Q HA 0.649 4.989 4.340 -0.001 0.000 0.276 9 Q C 0.752 176.779 176.000 0.044 0.000 1.098 9 Q CA -0.840 54.994 55.803 0.052 0.000 0.827 9 Q CB 2.430 31.189 28.738 0.035 0.000 1.386 9 Q HN 0.785 nan 8.270 nan 0.000 0.443 10 I N -1.619 118.968 120.570 0.028 0.000 4.352 10 I HA -0.427 3.742 4.170 -0.001 0.000 0.074 10 I C 0.246 176.382 176.117 0.031 0.000 0.580 10 I CA 1.591 62.905 61.300 0.023 0.000 1.060 10 I CB -0.660 37.351 38.000 0.019 0.000 0.947 10 I HN 0.539 nan 8.210 nan 0.000 0.174 11 R N 0.558 121.084 120.500 0.045 0.000 2.673 11 R HA 0.499 4.839 4.340 -0.001 0.000 0.281 11 R C 0.368 176.717 176.300 0.081 0.000 0.991 11 R CA -0.347 55.785 56.100 0.053 0.000 0.896 11 R CB 1.687 32.012 30.300 0.041 0.000 1.201 11 R HN 0.420 nan 8.270 nan 0.000 0.457 12 M N 0.440 120.099 119.600 0.098 0.000 2.476 12 M HA 0.103 4.583 4.480 -0.001 0.000 0.262 12 M C 0.735 177.099 176.300 0.107 0.000 1.111 12 M CA 1.063 56.452 55.300 0.148 0.000 1.127 12 M CB 0.173 32.890 32.600 0.196 0.000 1.376 12 M HN 0.263 nan 8.290 nan 0.000 0.465 13 E N 1.490 121.733 120.200 0.072 0.000 2.502 13 E HA 0.164 4.514 4.350 -0.001 0.000 0.194 13 E C 0.289 176.911 176.600 0.038 0.000 1.062 13 E CA 0.139 56.568 56.400 0.048 0.000 0.867 13 E CB 0.066 29.790 29.700 0.039 0.000 0.888 13 E HN 0.405 nan 8.360 nan 0.000 0.510 14 V N -0.408 119.534 119.914 0.045 0.000 3.049 14 V HA 0.665 4.784 4.120 -0.001 0.000 0.309 14 V C 0.088 176.211 176.094 0.048 0.000 1.148 14 V CA -0.301 62.022 62.300 0.038 0.000 0.990 14 V CB 1.978 33.821 31.823 0.034 0.000 1.039 14 V HN 0.182 nan 8.190 nan 0.000 0.430 15 G N 3.747 112.575 108.800 0.046 0.000 2.508 15 G HA2 0.588 4.548 3.960 -0.001 0.000 0.278 15 G HA3 0.588 4.548 3.960 -0.001 0.000 0.278 15 G C -2.420 172.515 174.900 0.058 0.000 1.389 15 G CA -0.902 44.234 45.100 0.060 0.000 1.050 15 G HN 0.717 nan 8.290 nan 0.000 0.522 16 P HA 0.262 nan 4.420 nan 0.000 0.274 16 P C -0.789 176.580 177.300 0.115 0.000 1.246 16 P CA 0.059 63.225 63.100 0.109 0.000 0.795 16 P CB 1.019 32.782 31.700 0.104 0.000 1.006 17 T N 2.248 116.887 114.554 0.141 0.000 2.840 17 T HA 0.352 4.701 4.350 -0.001 0.000 0.287 17 T C 0.193 174.992 174.700 0.165 0.000 0.991 17 T CA -0.509 61.667 62.100 0.127 0.000 0.964 17 T CB 0.510 69.414 68.868 0.061 0.000 0.954 17 T HN 0.227 nan 8.240 nan 0.000 0.438 18 M N 3.841 123.544 119.600 0.172 0.000 2.184 18 M HA 0.180 4.659 4.480 -0.001 0.000 0.351 18 M C 1.210 177.604 176.300 0.155 0.000 1.395 18 M CA -0.245 55.171 55.300 0.193 0.000 1.117 18 M CB 0.471 33.177 32.600 0.177 0.000 1.708 18 M HN 0.567 nan 8.290 nan 0.000 0.468 19 V N 0.444 120.451 119.914 0.155 0.000 3.477 19 V HA 0.699 4.819 4.120 -0.001 0.000 0.297 19 V C 0.481 176.626 176.094 0.085 0.000 1.433 19 V CA 0.354 62.702 62.300 0.080 0.000 1.052 19 V CB 0.161 31.993 31.823 0.016 0.000 0.895 19 V HN 0.911 nan 8.190 nan 0.000 0.438 20 G N 0.387 109.303 108.800 0.195 0.000 2.466 20 G HA2 0.473 4.432 3.960 -0.001 0.000 0.291 20 G HA3 0.473 4.432 3.960 -0.001 0.000 0.291 20 G C -2.006 173.108 174.900 0.358 0.000 1.460 20 G CA -0.013 45.224 45.100 0.229 0.000 0.791 20 G HN 0.341 nan 8.290 nan 0.000 0.505 21 D N -1.063 119.527 120.400 0.316 0.000 2.592 21 D HA 0.278 4.918 4.640 -0.001 0.000 0.259 21 D C 0.844 177.327 176.300 0.306 0.000 1.144 21 D CA -0.516 53.651 54.000 0.278 0.000 1.080 21 D CB 2.187 43.089 40.800 0.170 0.000 1.225 21 D HN 0.503 nan 8.370 nan 0.000 0.619 22 E N -0.799 119.483 120.200 0.137 0.000 2.171 22 E HA -0.248 4.102 4.350 -0.001 0.000 0.197 22 E C 0.636 177.195 176.600 -0.068 0.000 0.997 22 E CA 1.260 57.644 56.400 -0.026 0.000 0.810 22 E CB -0.007 29.576 29.700 -0.196 0.000 0.738 22 E HN 0.385 nan 8.360 nan 0.000 0.467 23 H N -0.088 119.094 119.070 0.187 0.000 2.524 23 H HA 0.287 4.843 4.556 -0.001 0.000 0.299 23 H C -0.085 175.311 175.328 0.113 0.000 1.074 23 H CA -0.120 56.006 56.048 0.130 0.000 1.115 23 H CB 0.296 30.116 29.762 0.096 0.000 1.522 23 H HN -0.054 nan 8.280 nan 0.000 0.543 24 S N 0.930 116.754 115.700 0.206 0.000 2.617 24 S HA -0.022 4.447 4.470 -0.001 0.000 0.269 24 S C 0.492 175.079 174.600 -0.023 0.000 1.292 24 S CA -0.624 57.615 58.200 0.066 0.000 1.010 24 S CB 1.366 64.547 63.200 -0.031 0.000 0.944 24 S HN 0.371 nan 8.310 nan 0.000 0.536 25 D N 1.632 122.002 120.400 -0.049 0.000 2.389 25 D HA 0.080 4.720 4.640 -0.001 0.000 0.263 25 D C -1.707 174.508 176.300 -0.141 0.000 1.255 25 D CA -1.560 52.409 54.000 -0.052 0.000 0.914 25 D CB 0.985 41.778 40.800 -0.013 0.000 1.116 25 D HN 0.072 nan 8.370 nan 0.000 0.502 26 P HA -0.136 nan 4.420 nan 0.000 0.216 26 P C 0.901 178.138 177.300 -0.106 0.000 1.150 26 P CA 1.157 64.187 63.100 -0.116 0.000 0.837 26 P CB 0.332 32.016 31.700 -0.026 0.000 0.786 27 E N -0.823 119.338 120.200 -0.065 0.000 2.047 27 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 27 E C 1.922 178.486 176.600 -0.061 0.000 0.987 27 E CA 0.789 57.160 56.400 -0.047 0.000 0.799 27 E CB -0.819 28.867 29.700 -0.023 0.000 0.752 27 E HN 0.107 nan 8.360 nan 0.000 0.449 28 L N 1.007 122.192 121.223 -0.065 0.000 2.042 28 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 28 L C 2.170 178.964 176.870 -0.127 0.000 1.076 28 L CA 1.700 56.501 54.840 -0.064 0.000 0.749 28 L CB -0.351 41.683 42.059 -0.042 0.000 0.893 28 L HN 0.129 nan 8.230 nan 0.000 0.432 29 M N -0.990 118.477 119.600 -0.222 0.000 2.108 29 M HA -0.250 4.230 4.480 -0.001 0.000 0.261 29 M C 2.298 178.502 176.300 -0.159 0.000 1.066 29 M CA 1.713 56.835 55.300 -0.297 0.000 1.107 29 M CB -1.365 30.824 32.600 -0.685 0.000 1.356 29 M HN 0.507 nan 8.290 nan 0.000 0.406 30 Q N 0.275 120.004 119.800 -0.118 0.000 2.046 30 Q HA -0.195 4.144 4.340 -0.001 0.000 0.200 30 Q C 2.019 177.988 176.000 -0.052 0.000 0.975 30 Q CA 1.449 57.215 55.803 -0.063 0.000 0.836 30 Q CB 0.028 28.739 28.738 -0.044 0.000 0.896 30 Q HN 0.577 nan 8.270 nan 0.000 0.428 31 Q N -0.061 119.708 119.800 -0.051 0.000 2.181 31 Q HA -0.148 4.191 4.340 -0.001 0.000 0.205 31 Q C 1.980 177.955 176.000 -0.042 0.000 0.980 31 Q CA 1.158 56.939 55.803 -0.037 0.000 0.862 31 Q CB 0.002 28.725 28.738 -0.025 0.000 0.905 31 Q HN 0.426 nan 8.270 nan 0.000 0.429 32 L N -1.136 120.051 121.223 -0.060 0.000 2.492 32 L HA 0.099 4.438 4.340 -0.001 0.000 0.223 32 L C 1.127 177.963 176.870 -0.056 0.000 1.132 32 L CA 0.428 55.232 54.840 -0.061 0.000 0.850 32 L CB -0.082 41.929 42.059 -0.078 0.000 0.966 32 L HN 0.420 nan 8.230 nan 0.000 0.454 33 G N 0.584 109.351 108.800 -0.055 0.000 2.160 33 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 33 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 33 G C 0.330 175.185 174.900 -0.076 0.000 1.022 33 G CA 0.082 45.150 45.100 -0.053 0.000 0.741 33 G HN 0.491 nan 8.290 nan 0.000 0.508 34 A N -0.308 122.469 122.820 -0.072 0.000 2.407 34 A HA 0.785 5.104 4.320 -0.001 0.000 0.248 34 A C 0.789 178.324 177.584 -0.083 0.000 1.082 34 A CA 0.848 52.834 52.037 -0.084 0.000 0.785 34 A CB 0.667 19.671 19.000 0.008 0.000 1.020 34 A HN 1.058 nan 8.150 nan 0.000 0.489 35 S N 0.264 115.776 115.700 -0.313 0.000 2.638 35 S HA 0.550 5.020 4.470 -0.001 0.000 0.298 35 S C -0.132 174.357 174.600 -0.184 0.000 1.111 35 S CA -0.709 57.314 58.200 -0.294 0.000 1.027 35 S CB 1.459 64.339 63.200 -0.535 0.000 1.064 35 S HN 0.715 nan 8.310 nan 0.000 0.525 36 K N 1.137 121.475 120.400 -0.103 0.000 2.208 36 K HA 0.679 4.998 4.320 -0.001 0.000 0.247 36 K C -0.603 176.006 176.600 0.015 0.000 0.953 36 K CA -0.779 55.374 56.287 -0.224 0.000 0.837 36 K CB 0.977 33.226 32.500 -0.417 0.000 1.131 36 K HN 0.838 nan 8.250 nan 0.000 0.431 37 R N 1.211 121.746 120.500 0.059 0.000 2.774 37 R HA 0.300 4.640 4.340 -0.001 0.000 0.279 37 R C -1.899 174.342 176.300 -0.098 0.000 1.022 37 R CA -1.122 55.018 56.100 0.067 0.000 0.855 37 R CB 0.962 31.317 30.300 0.092 0.000 1.279 37 R HN 0.587 nan 8.270 nan 0.000 0.485 38 R N 2.233 122.559 120.500 -0.291 0.000 2.468 38 R HA 0.322 4.662 4.340 -0.001 0.000 0.302 38 R C -1.105 174.952 176.300 -0.406 0.000 1.041 38 R CA -0.624 55.130 56.100 -0.577 0.000 0.899 38 R CB 1.932 31.615 30.300 -1.029 0.000 1.167 38 R HN 0.460 nan 8.270 nan 0.000 0.483 39 V N 5.419 125.100 119.914 -0.388 0.000 2.694 39 V HA -0.038 4.082 4.120 -0.001 0.000 0.306 39 V C 1.249 177.183 176.094 -0.265 0.000 1.054 39 V CA 0.030 62.162 62.300 -0.280 0.000 1.161 39 V CB 0.686 32.359 31.823 -0.251 0.000 0.916 39 V HN 0.743 nan 8.190 nan 0.000 0.490 40 L N 4.780 125.892 121.223 -0.184 0.000 2.578 40 L HA 0.230 4.569 4.340 -0.001 0.000 0.279 40 L C 1.396 178.182 176.870 -0.139 0.000 1.227 40 L CA 1.500 56.251 54.840 -0.148 0.000 0.900 40 L CB 0.070 42.068 42.059 -0.103 0.000 1.144 40 L HN 1.069 nan 8.230 nan 0.000 0.496 41 G N 3.058 111.781 108.800 -0.128 0.000 2.268 41 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.240 41 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.240 41 G C 0.328 175.162 174.900 -0.110 0.000 1.010 41 G CA 0.212 45.254 45.100 -0.097 0.000 0.618 41 G HN 0.683 nan 8.290 nan 0.000 0.516 42 N N 0.810 119.386 118.700 -0.205 0.000 2.524 42 N HA 0.415 5.155 4.740 -0.001 0.000 0.283 42 N C 0.548 175.892 175.510 -0.278 0.000 1.142 42 N CA 0.149 53.035 53.050 -0.274 0.000 0.984 42 N CB 0.321 38.416 38.487 -0.653 0.000 1.155 42 N HN 0.614 nan 8.380 nan 0.000 0.467 43 N N 1.397 120.058 118.700 -0.065 0.000 2.378 43 N HA 0.141 4.881 4.740 -0.001 0.000 0.243 43 N C -1.208 174.374 175.510 0.120 0.000 1.137 43 N CA -0.415 52.643 53.050 0.014 0.000 0.862 43 N CB -0.089 38.459 38.487 0.102 0.000 1.116 43 N HN 0.352 nan 8.380 nan 0.000 0.499 44 F N -3.253 116.621 119.950 -0.127 0.000 2.703 44 F HA 0.498 5.024 4.527 -0.000 0.000 0.308 44 F C -1.607 174.085 175.800 -0.180 0.000 1.126 44 F CA -1.726 56.226 58.000 -0.079 0.000 0.959 44 F CB 0.652 39.641 39.000 -0.017 0.000 1.297 44 F HN -0.272 nan 8.300 nan 0.000 0.441 45 Y N 1.039 121.351 120.300 0.020 0.000 2.354 45 Y HA 0.562 5.111 4.550 -0.001 0.000 0.322 45 Y C 0.052 175.974 175.900 0.037 0.000 1.253 45 Y CA -0.364 57.678 58.100 -0.095 0.000 1.272 45 Y CB 1.449 39.819 38.460 -0.150 0.000 1.255 45 Y HN 0.718 nan 8.280 nan 0.000 0.500 46 E N 0.472 120.728 120.200 0.093 0.000 2.343 46 E HA 0.368 4.717 4.350 -0.001 0.000 0.278 46 E C -2.234 174.388 176.600 0.038 0.000 0.910 46 E CA -0.968 55.520 56.400 0.148 0.000 0.757 46 E CB 1.509 31.345 29.700 0.226 0.000 1.218 46 E HN 0.551 nan 8.360 nan 0.000 0.435 47 Y N 1.750 122.162 120.300 0.188 0.000 2.328 47 Y HA 0.365 4.914 4.550 -0.001 0.000 0.337 47 Y C -0.480 175.521 175.900 0.168 0.000 1.008 47 Y CA -0.494 57.679 58.100 0.123 0.000 1.129 47 Y CB 1.157 39.645 38.460 0.047 0.000 1.185 47 Y HN 0.539 nan 8.280 nan 0.000 0.476 48 Y N 0.225 120.626 120.300 0.169 0.000 2.633 48 Y HA 0.917 5.467 4.550 -0.001 0.000 0.339 48 Y C -1.817 174.135 175.900 0.087 0.000 1.045 48 Y CA -1.591 56.574 58.100 0.109 0.000 1.098 48 Y CB 1.129 39.632 38.460 0.071 0.000 1.296 48 Y HN 0.304 nan 8.280 nan 0.000 0.494 49 V N 1.417 121.427 119.914 0.161 0.000 2.971 49 V HA 0.258 4.377 4.120 -0.001 0.000 0.309 49 V C -0.470 175.723 176.094 0.166 0.000 1.130 49 V CA -0.964 61.363 62.300 0.045 0.000 0.964 49 V CB 2.350 34.180 31.823 0.011 0.000 1.029 49 V HN 0.945 nan 8.190 nan 0.000 0.427 50 N N 1.272 120.041 118.700 0.114 0.000 2.398 50 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 50 N C 0.154 175.703 175.510 0.064 0.000 1.122 50 N CA 0.183 53.304 53.050 0.119 0.000 0.866 50 N CB 0.224 38.773 38.487 0.103 0.000 0.970 50 N HN 0.659 nan 8.380 nan 0.000 0.462 51 D N 1.553 121.975 120.400 0.038 0.000 2.357 51 D HA 0.183 4.823 4.640 -0.001 0.000 0.242 51 D C -2.230 174.074 176.300 0.007 0.000 1.153 51 D CA -1.030 52.976 54.000 0.011 0.000 0.918 51 D CB 0.632 41.424 40.800 -0.013 0.000 1.181 51 D HN 0.013 nan 8.370 nan 0.000 0.435 52 P HA 0.113 nan 4.420 nan 0.000 0.277 52 P C -1.765 175.493 177.300 -0.070 0.000 1.240 52 P CA -1.114 61.979 63.100 -0.012 0.000 0.798 52 P CB 0.382 32.077 31.700 -0.008 0.000 0.979 53 P HA -0.199 nan 4.420 nan 0.000 0.217 53 P C 1.485 178.564 177.300 -0.368 0.000 1.148 53 P CA 1.580 64.495 63.100 -0.309 0.000 0.828 53 P CB 0.193 31.601 31.700 -0.486 0.000 0.783 54 R N -0.450 119.912 120.500 -0.230 0.000 2.080 54 R HA -0.124 4.215 4.340 -0.001 0.000 0.236 54 R C 2.391 178.600 176.300 -0.151 0.000 1.137 54 R CA 1.452 57.442 56.100 -0.182 0.000 0.943 54 R CB -0.598 29.651 30.300 -0.084 0.000 0.846 54 R HN 0.085 nan 8.270 nan 0.000 0.431 55 I N 0.599 121.104 120.570 -0.109 0.000 2.151 55 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 55 I C 2.436 178.491 176.117 -0.103 0.000 1.080 55 I CA 1.299 62.549 61.300 -0.083 0.000 1.339 55 I CB -1.100 36.866 38.000 -0.056 0.000 1.039 55 I HN 0.056 nan 8.210 nan 0.000 0.409 56 V N 0.922 120.755 119.914 -0.134 0.000 2.407 56 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 56 V C 2.606 178.598 176.094 -0.170 0.000 1.055 56 V CA 1.356 63.571 62.300 -0.143 0.000 1.049 56 V CB -0.571 31.159 31.823 -0.155 0.000 0.662 56 V HN 0.342 nan 8.190 nan 0.000 0.455 57 L N -0.364 120.719 121.223 -0.234 0.000 2.046 57 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 57 L C 2.412 179.215 176.870 -0.111 0.000 1.077 57 L CA 1.528 56.237 54.840 -0.219 0.000 0.747 57 L CB -0.705 41.168 42.059 -0.310 0.000 0.896 57 L HN 0.334 nan 8.230 nan 0.000 0.432 58 D N 0.308 120.652 120.400 -0.093 0.000 2.097 58 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 58 D C 2.197 178.478 176.300 -0.031 0.000 0.989 58 D CA 1.183 55.153 54.000 -0.050 0.000 0.827 58 D CB -0.049 40.725 40.800 -0.044 0.000 0.966 58 D HN 0.236 nan 8.370 nan 0.000 0.456 59 K N 0.013 120.387 120.400 -0.042 0.000 2.063 59 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 59 K C 1.994 178.595 176.600 0.002 0.000 1.048 59 K CA 0.515 56.788 56.287 -0.025 0.000 0.928 59 K CB -0.110 32.367 32.500 -0.040 0.000 0.713 59 K HN 0.042 nan 8.250 nan 0.000 0.442 60 L N 1.460 122.676 121.223 -0.012 0.000 2.141 60 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 60 L C 2.325 179.299 176.870 0.174 0.000 1.094 60 L CA 1.626 56.497 54.840 0.052 0.000 0.763 60 L CB -0.607 41.406 42.059 -0.078 0.000 0.908 60 L HN 0.227 nan 8.230 nan 0.000 0.437 61 E N -1.299 118.950 120.200 0.082 0.000 2.110 61 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 61 E C 2.318 178.948 176.600 0.050 0.000 0.988 61 E CA 1.618 58.061 56.400 0.071 0.000 0.804 61 E CB -0.133 29.584 29.700 0.029 0.000 0.745 61 E HN 0.520 nan 8.360 nan 0.000 0.458 62 C N 0.652 119.974 119.300 0.037 0.000 2.411 62 C HA -0.016 4.444 4.460 -0.001 0.000 0.279 62 C C 2.237 177.239 174.990 0.021 0.000 1.288 62 C CA 0.657 59.686 59.018 0.018 0.000 1.764 62 C CB -1.040 26.707 27.740 0.011 0.000 1.974 62 C HN 0.332 nan 8.230 nan 0.000 0.498 63 R N 0.383 120.928 120.500 0.075 0.000 2.335 63 R HA 0.270 4.610 4.340 -0.001 0.000 0.223 63 R C 1.489 177.739 176.300 -0.083 0.000 0.940 63 R CA 0.678 56.818 56.100 0.067 0.000 1.086 63 R CB -0.523 29.907 30.300 0.216 0.000 1.073 63 R HN 0.558 nan 8.270 nan 0.000 0.504 64 G N -0.949 107.797 108.800 -0.092 0.000 2.141 64 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.231 64 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.231 64 G C -0.091 174.591 174.900 -0.363 0.000 0.984 64 G CA -0.461 44.489 45.100 -0.250 0.000 0.660 64 G HN 0.222 nan 8.290 nan 0.000 0.525 65 F N 0.199 120.108 119.950 -0.069 0.000 2.399 65 F HA 0.795 5.322 4.527 -0.000 0.000 0.328 65 F C 0.888 176.671 175.800 -0.028 0.000 1.084 65 F CA -0.706 57.256 58.000 -0.063 0.000 1.053 65 F CB 1.326 40.301 39.000 -0.042 0.000 1.209 65 F HN 0.094 nan 8.300 nan 0.000 0.502 66 R N 0.977 121.594 120.500 0.196 0.000 2.628 66 R HA 0.610 4.949 4.340 -0.001 0.000 0.288 66 R C -1.832 174.578 176.300 0.184 0.000 0.980 66 R CA -0.763 55.424 56.100 0.144 0.000 0.891 66 R CB 1.926 32.285 30.300 0.098 0.000 1.188 66 R HN 0.532 nan 8.270 nan 0.000 0.450 67 V N 6.352 126.363 119.914 0.163 0.000 2.479 67 V HA 0.039 4.159 4.120 -0.001 0.000 0.281 67 V C 1.214 177.421 176.094 0.188 0.000 1.031 67 V CA 0.386 62.808 62.300 0.203 0.000 1.038 67 V CB 1.153 33.113 31.823 0.228 0.000 0.981 67 V HN 0.792 nan 8.190 nan 0.000 0.478 68 L N 3.381 124.726 121.223 0.203 0.000 2.357 68 L HA 0.276 4.615 4.340 -0.001 0.000 0.211 68 L C 0.931 177.876 176.870 0.126 0.000 1.075 68 L CA 0.695 55.633 54.840 0.164 0.000 0.830 68 L CB 0.509 42.683 42.059 0.192 0.000 0.996 68 L HN 0.682 nan 8.230 nan 0.000 0.467 69 S N -0.364 115.416 115.700 0.133 0.000 2.537 69 S HA 0.541 5.011 4.470 -0.001 0.000 0.271 69 S C -1.345 173.275 174.600 0.034 0.000 1.148 69 S CA -0.575 57.667 58.200 0.070 0.000 0.868 69 S CB 1.819 65.042 63.200 0.038 0.000 1.115 69 S HN 0.088 nan 8.310 nan 0.000 0.461 70 M N 3.664 123.225 119.600 -0.065 0.000 2.327 70 M HA 0.613 5.093 4.480 -0.001 0.000 0.298 70 M C -1.327 174.815 176.300 -0.264 0.000 1.065 70 M CA -0.067 55.058 55.300 -0.291 0.000 0.916 70 M CB 1.945 34.322 32.600 -0.372 0.000 1.630 70 M HN 0.703 nan 8.290 nan 0.000 0.442 71 T N 2.456 116.819 114.554 -0.320 0.000 2.868 71 T HA 0.791 5.140 4.350 -0.001 0.000 0.306 71 T C -0.849 173.709 174.700 -0.238 0.000 1.224 71 T CA -0.393 61.575 62.100 -0.219 0.000 1.012 71 T CB 1.841 70.628 68.868 -0.135 0.000 1.221 71 T HN 0.890 nan 8.240 nan 0.000 0.499 72 G N 0.571 109.272 108.800 -0.166 0.000 2.388 72 G HA2 0.658 4.618 3.960 -0.001 0.000 0.330 72 G HA3 0.658 4.618 3.960 -0.001 0.000 0.330 72 G C -1.312 173.532 174.900 -0.094 0.000 1.142 72 G CA -0.514 44.503 45.100 -0.139 0.000 0.908 72 G HN 0.881 nan 8.290 nan 0.000 0.473 73 V N 2.479 122.346 119.914 -0.077 0.000 2.653 73 V HA 0.674 4.793 4.120 -0.001 0.000 0.298 73 V C 0.706 176.775 176.094 -0.040 0.000 1.097 73 V CA 1.200 63.467 62.300 -0.054 0.000 0.908 73 V CB 0.885 32.677 31.823 -0.052 0.000 1.024 73 V HN 2.358 nan 8.190 nan 0.000 0.435 74 G N 6.192 114.973 108.800 -0.032 0.000 2.561 74 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.289 74 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.289 74 G C 0.291 175.177 174.900 -0.022 0.000 1.169 74 G CA 0.670 45.757 45.100 -0.022 0.000 0.980 74 G HN 0.947 nan 8.290 nan 0.000 0.550 75 Q N 1.350 121.141 119.800 -0.015 0.000 2.189 75 Q HA 0.283 4.623 4.340 -0.001 0.000 0.221 75 Q C 0.166 176.161 176.000 -0.008 0.000 0.848 75 Q CA 0.496 56.293 55.803 -0.011 0.000 1.007 75 Q CB 0.656 29.392 28.738 -0.003 0.000 1.116 75 Q HN 0.516 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 0.397 4.746 4.350 -0.001 0.000 0.281 76 T C -0.649 174.013 174.700 -0.064 0.000 0.982 76 T CA -0.471 61.619 62.100 -0.017 0.000 0.978 76 T CB 1.294 70.158 68.868 -0.006 0.000 0.930 76 T HN 0.017 nan 8.240 nan 0.000 0.447 77 L N 5.470 126.647 121.223 -0.078 0.000 2.272 77 L HA 0.656 4.996 4.340 -0.001 0.000 0.289 77 L C -0.847 175.831 176.870 -0.320 0.000 1.032 77 L CA -0.387 54.300 54.840 -0.254 0.000 0.810 77 L CB 0.887 42.788 42.059 -0.263 0.000 1.205 77 L HN 0.437 nan 8.230 nan 0.000 0.422 78 V N 4.549 124.215 119.914 -0.415 0.000 2.628 78 V HA 0.523 4.642 4.120 -0.001 0.000 0.306 78 V C -0.785 175.078 176.094 -0.385 0.000 1.045 78 V CA -0.729 61.430 62.300 -0.235 0.000 0.905 78 V CB 2.039 33.806 31.823 -0.093 0.000 0.997 78 V HN 0.671 nan 8.190 nan 0.000 0.436 79 W N 2.030 123.344 121.300 0.024 0.000 2.702 79 W HA 0.482 5.142 4.660 -0.001 0.000 0.331 79 W C -0.650 175.895 176.519 0.044 0.000 1.049 79 W CA -0.709 56.655 57.345 0.032 0.000 1.230 79 W CB 1.954 31.430 29.460 0.027 0.000 1.408 79 W HN 0.590 nan 8.180 nan 0.000 0.492 80 C N 6.098 125.552 119.300 0.256 0.000 2.271 80 C HA 0.697 5.156 4.460 -0.001 0.000 0.323 80 C C -0.334 174.825 174.990 0.281 0.000 1.245 80 C CA -0.269 58.885 59.018 0.227 0.000 1.548 80 C CB -1.275 26.560 27.740 0.158 0.000 2.214 80 C HN 0.483 nan 8.230 nan 0.000 0.477 81 L N 5.267 126.658 121.223 0.280 0.000 2.334 81 L HA 0.620 4.959 4.340 -0.001 0.000 0.272 81 L C -0.076 177.029 176.870 0.392 0.000 1.020 81 L CA -0.211 54.803 54.840 0.289 0.000 0.812 81 L CB 1.196 43.359 42.059 0.173 0.000 1.264 81 L HN 0.704 nan 8.230 nan 0.000 0.439 82 H N 0.766 119.963 119.070 0.211 0.000 2.600 82 H HA 0.462 5.018 4.556 -0.001 0.000 0.357 82 H C -0.314 175.014 175.328 -0.000 0.000 1.106 82 H CA -0.646 55.398 56.048 -0.005 0.000 1.193 82 H CB 1.873 31.529 29.762 -0.178 0.000 1.594 82 H HN 0.611 nan 8.280 nan 0.000 0.526 83 K N 2.371 122.327 120.400 -0.739 0.000 3.216 83 K HA 0.343 4.662 4.320 -0.001 0.000 0.207 83 K C -0.531 175.544 176.600 -0.875 0.000 1.115 83 K CA 0.046 55.813 56.287 -0.866 0.000 1.370 83 K CB 0.462 32.299 32.500 -1.105 0.000 1.892 83 K HN 0.570 nan 8.250 nan 0.000 0.473 84 E N 0.000 119.776 120.200 -0.706 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 84 E CA 0.000 56.143 56.400 -0.429 0.000 0.976 84 E CB 0.000 29.530 29.700 -0.283 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440