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_O 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 0.000 176.362 176.300 0.104 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 0.107 0.000 1.302 2 P HA 0.020 nan 4.420 nan 0.000 0.224 2 P C -0.259 177.051 177.300 0.018 0.000 1.157 2 P CA 1.156 64.210 63.100 -0.076 0.000 0.799 2 P CB 0.341 31.976 31.700 -0.109 0.000 0.809 3 Y N -0.223 120.246 120.300 0.281 0.000 2.361 3 Y HA 0.486 5.035 4.550 -0.000 0.000 0.332 3 Y C 0.372 176.383 175.900 0.185 0.000 1.101 3 Y CA -0.955 57.306 58.100 0.269 0.000 1.137 3 Y CB 1.286 39.858 38.460 0.187 0.000 1.207 3 Y HN -0.222 nan 8.280 nan 0.000 0.463 4 L N 3.544 124.958 121.223 0.319 0.000 2.409 4 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 4 L C -1.608 175.333 176.870 0.119 0.000 0.992 4 L CA -0.669 54.226 54.840 0.093 0.000 0.817 4 L CB 2.060 43.983 42.059 -0.226 0.000 1.350 4 L HN 0.519 nan 8.230 nan 0.000 0.411 5 L N 5.459 126.731 121.223 0.082 0.000 2.406 5 L HA 0.663 5.003 4.340 -0.000 0.000 0.272 5 L C -0.632 176.302 176.870 0.106 0.000 0.980 5 L CA -0.516 54.389 54.840 0.108 0.000 0.831 5 L CB 1.755 43.868 42.059 0.090 0.000 1.253 5 L HN 0.576 nan 8.230 nan 0.000 0.406 6 I N 0.612 121.281 120.570 0.165 0.000 3.002 6 I HA 0.963 5.133 4.170 -0.000 0.000 0.310 6 I C -0.332 175.972 176.117 0.313 0.000 1.087 6 I CA -0.431 60.977 61.300 0.179 0.000 1.017 6 I CB 2.454 40.512 38.000 0.096 0.000 1.226 6 I HN 0.634 nan 8.210 nan 0.000 0.443 7 S N 1.522 117.397 115.700 0.292 0.000 2.611 7 S HA 0.727 5.197 4.470 -0.000 0.000 0.268 7 S C -0.821 173.951 174.600 0.287 0.000 1.156 7 S CA -0.549 57.851 58.200 0.334 0.000 0.817 7 S CB 1.820 65.123 63.200 0.172 0.000 1.122 7 S HN 1.054 nan 8.310 nan 0.000 0.466 8 T N 0.037 114.760 114.554 0.281 0.000 2.843 8 T HA 0.605 4.955 4.350 -0.000 0.000 0.302 8 T C -1.958 172.818 174.700 0.126 0.000 1.232 8 T CA -0.425 61.794 62.100 0.200 0.000 1.009 8 T CB 1.965 70.977 68.868 0.239 0.000 1.254 8 T HN 0.754 nan 8.240 nan 0.000 0.504 9 Q N 1.713 121.565 119.800 0.087 0.000 2.399 9 Q HA 0.647 4.987 4.340 -0.000 0.000 0.276 9 Q C 0.782 176.808 176.000 0.043 0.000 1.098 9 Q CA -0.842 54.992 55.803 0.052 0.000 0.827 9 Q CB 2.409 31.168 28.738 0.034 0.000 1.386 9 Q HN 0.792 nan 8.270 nan 0.000 0.443 10 I N -1.644 118.943 120.570 0.027 0.000 4.352 10 I HA -0.428 3.742 4.170 -0.000 0.000 0.074 10 I C 0.261 176.396 176.117 0.030 0.000 0.580 10 I CA 1.586 62.900 61.300 0.022 0.000 1.060 10 I CB -0.687 37.324 38.000 0.018 0.000 0.947 10 I HN 0.548 nan 8.210 nan 0.000 0.174 11 R N 0.626 121.153 120.500 0.044 0.000 2.673 11 R HA 0.510 4.850 4.340 -0.000 0.000 0.281 11 R C 0.390 176.738 176.300 0.081 0.000 0.991 11 R CA -0.339 55.792 56.100 0.052 0.000 0.896 11 R CB 1.698 32.023 30.300 0.041 0.000 1.201 11 R HN 0.440 nan 8.270 nan 0.000 0.457 12 M N 0.419 120.078 119.600 0.097 0.000 2.476 12 M HA 0.101 4.580 4.480 -0.000 0.000 0.262 12 M C 0.797 177.161 176.300 0.107 0.000 1.111 12 M CA 1.081 56.470 55.300 0.148 0.000 1.127 12 M CB 0.148 32.866 32.600 0.198 0.000 1.376 12 M HN 0.269 nan 8.290 nan 0.000 0.465 13 E N 1.485 121.728 120.200 0.072 0.000 2.494 13 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 13 E C 0.293 176.915 176.600 0.038 0.000 1.074 13 E CA 0.149 56.578 56.400 0.048 0.000 0.867 13 E CB 0.041 29.765 29.700 0.039 0.000 0.924 13 E HN 0.411 nan 8.360 nan 0.000 0.502 14 V N -0.445 119.496 119.914 0.045 0.000 3.114 14 V HA 0.674 4.794 4.120 -0.000 0.000 0.308 14 V C 0.052 176.175 176.094 0.048 0.000 1.168 14 V CA -0.301 62.022 62.300 0.038 0.000 1.015 14 V CB 1.987 33.830 31.823 0.034 0.000 1.050 14 V HN 0.182 nan 8.190 nan 0.000 0.433 15 G N 3.346 112.174 108.800 0.046 0.000 2.510 15 G HA2 0.611 4.571 3.960 -0.000 0.000 0.280 15 G HA3 0.611 4.571 3.960 -0.000 0.000 0.280 15 G C -2.448 172.486 174.900 0.057 0.000 1.386 15 G CA -0.968 44.168 45.100 0.060 0.000 1.047 15 G HN 0.714 nan 8.290 nan 0.000 0.527 16 P HA 0.254 nan 4.420 nan 0.000 0.273 16 P C -0.770 176.597 177.300 0.112 0.000 1.250 16 P CA 0.087 63.250 63.100 0.106 0.000 0.793 16 P CB 0.945 32.700 31.700 0.092 0.000 1.011 17 T N 2.115 116.752 114.554 0.139 0.000 2.840 17 T HA 0.347 4.696 4.350 -0.000 0.000 0.287 17 T C 0.172 174.970 174.700 0.164 0.000 0.991 17 T CA -0.502 61.674 62.100 0.126 0.000 0.964 17 T CB 0.501 69.406 68.868 0.062 0.000 0.954 17 T HN 0.224 nan 8.240 nan 0.000 0.438 18 M N 3.788 123.490 119.600 0.170 0.000 2.188 18 M HA 0.184 4.664 4.480 -0.000 0.000 0.354 18 M C 1.224 177.617 176.300 0.155 0.000 1.342 18 M CA -0.233 55.182 55.300 0.191 0.000 1.117 18 M CB 0.523 33.227 32.600 0.174 0.000 1.670 18 M HN 0.572 nan 8.290 nan 0.000 0.466 19 V N 0.394 120.402 119.914 0.156 0.000 3.432 19 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 19 V C 0.464 176.608 176.094 0.084 0.000 1.464 19 V CA 0.358 62.707 62.300 0.081 0.000 1.046 19 V CB 0.231 32.065 31.823 0.019 0.000 0.887 19 V HN 0.903 nan 8.190 nan 0.000 0.441 20 G N 0.441 109.357 108.800 0.194 0.000 2.489 20 G HA2 0.481 4.440 3.960 -0.000 0.000 0.291 20 G HA3 0.481 4.440 3.960 -0.000 0.000 0.291 20 G C -2.001 173.114 174.900 0.359 0.000 1.487 20 G CA -0.010 45.226 45.100 0.226 0.000 0.795 20 G HN 0.339 nan 8.290 nan 0.000 0.513 21 D N -1.023 119.564 120.400 0.312 0.000 2.506 21 D HA 0.270 4.910 4.640 -0.000 0.000 0.254 21 D C 0.811 177.291 176.300 0.300 0.000 1.089 21 D CA -0.538 53.625 54.000 0.272 0.000 1.050 21 D CB 2.255 43.151 40.800 0.160 0.000 1.221 21 D HN 0.500 nan 8.370 nan 0.000 0.589 22 E N -0.837 119.440 120.200 0.128 0.000 2.171 22 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 22 E C 0.525 177.084 176.600 -0.069 0.000 0.997 22 E CA 1.206 57.588 56.400 -0.030 0.000 0.810 22 E CB 0.004 29.588 29.700 -0.193 0.000 0.738 22 E HN 0.381 nan 8.360 nan 0.000 0.467 23 H N -0.122 119.060 119.070 0.187 0.000 2.524 23 H HA 0.299 4.855 4.556 -0.000 0.000 0.299 23 H C -0.224 175.171 175.328 0.113 0.000 1.074 23 H CA -0.139 55.987 56.048 0.130 0.000 1.115 23 H CB 0.311 30.131 29.762 0.096 0.000 1.522 23 H HN -0.065 nan 8.280 nan 0.000 0.543 24 S N 0.888 116.712 115.700 0.207 0.000 2.632 24 S HA -0.008 4.462 4.470 -0.000 0.000 0.271 24 S C 0.436 175.020 174.600 -0.027 0.000 1.260 24 S CA -0.690 57.548 58.200 0.063 0.000 1.010 24 S CB 1.545 64.724 63.200 -0.035 0.000 0.965 24 S HN 0.370 nan 8.310 nan 0.000 0.534 25 D N 1.770 122.140 120.400 -0.050 0.000 2.412 25 D HA 0.058 4.698 4.640 -0.000 0.000 0.257 25 D C -1.699 174.516 176.300 -0.141 0.000 1.217 25 D CA -1.423 52.546 54.000 -0.052 0.000 0.897 25 D CB 0.953 41.745 40.800 -0.014 0.000 1.132 25 D HN 0.084 nan 8.370 nan 0.000 0.493 26 P HA -0.129 nan 4.420 nan 0.000 0.216 26 P C 0.891 178.129 177.300 -0.104 0.000 1.150 26 P CA 1.123 64.155 63.100 -0.113 0.000 0.837 26 P CB 0.326 32.013 31.700 -0.022 0.000 0.786 27 E N -0.791 119.371 120.200 -0.064 0.000 2.047 27 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 27 E C 1.917 178.481 176.600 -0.061 0.000 0.987 27 E CA 0.773 57.145 56.400 -0.047 0.000 0.799 27 E CB -0.828 28.859 29.700 -0.023 0.000 0.752 27 E HN 0.107 nan 8.360 nan 0.000 0.449 28 L N 1.012 122.196 121.223 -0.065 0.000 2.012 28 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 28 L C 2.171 178.965 176.870 -0.127 0.000 1.073 28 L CA 1.707 56.508 54.840 -0.065 0.000 0.748 28 L CB -0.352 41.679 42.059 -0.046 0.000 0.891 28 L HN 0.128 nan 8.230 nan 0.000 0.431 29 M N -0.983 118.485 119.600 -0.221 0.000 2.108 29 M HA -0.248 4.231 4.480 -0.000 0.000 0.261 29 M C 2.300 178.506 176.300 -0.158 0.000 1.066 29 M CA 1.719 56.841 55.300 -0.296 0.000 1.107 29 M CB -1.378 30.813 32.600 -0.682 0.000 1.356 29 M HN 0.507 nan 8.290 nan 0.000 0.406 30 Q N 0.250 119.980 119.800 -0.117 0.000 2.079 30 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 30 Q C 2.000 177.969 176.000 -0.052 0.000 0.974 30 Q CA 1.413 57.179 55.803 -0.062 0.000 0.840 30 Q CB 0.033 28.745 28.738 -0.043 0.000 0.898 30 Q HN 0.580 nan 8.270 nan 0.000 0.430 31 Q N -0.086 119.683 119.800 -0.052 0.000 2.181 31 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 31 Q C 1.956 177.931 176.000 -0.042 0.000 0.980 31 Q CA 1.083 56.864 55.803 -0.037 0.000 0.862 31 Q CB 0.036 28.759 28.738 -0.025 0.000 0.905 31 Q HN 0.425 nan 8.270 nan 0.000 0.429 32 L N -1.202 119.986 121.223 -0.059 0.000 2.492 32 L HA 0.108 4.448 4.340 -0.000 0.000 0.223 32 L C 1.131 177.969 176.870 -0.054 0.000 1.132 32 L CA 0.430 55.234 54.840 -0.060 0.000 0.850 32 L CB -0.028 41.984 42.059 -0.078 0.000 0.966 32 L HN 0.412 nan 8.230 nan 0.000 0.454 33 G N 0.571 109.339 108.800 -0.054 0.000 2.160 33 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 33 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 33 G C 0.340 175.196 174.900 -0.074 0.000 1.022 33 G CA 0.077 45.145 45.100 -0.052 0.000 0.741 33 G HN 0.487 nan 8.290 nan 0.000 0.508 34 A N -0.293 122.485 122.820 -0.070 0.000 2.386 34 A HA 0.773 5.093 4.320 -0.000 0.000 0.248 34 A C 0.796 178.328 177.584 -0.086 0.000 1.082 34 A CA 0.882 52.869 52.037 -0.084 0.000 0.789 34 A CB 0.633 19.637 19.000 0.007 0.000 1.025 34 A HN 1.076 nan 8.150 nan 0.000 0.490 35 S N 0.281 115.790 115.700 -0.319 0.000 2.593 35 S HA 0.547 5.016 4.470 -0.000 0.000 0.297 35 S C -0.145 174.338 174.600 -0.196 0.000 1.112 35 S CA -0.715 57.299 58.200 -0.310 0.000 1.043 35 S CB 1.466 64.327 63.200 -0.566 0.000 1.054 35 S HN 0.714 nan 8.310 nan 0.000 0.516 36 K N 1.241 121.575 120.400 -0.111 0.000 2.208 36 K HA 0.672 4.992 4.320 -0.000 0.000 0.247 36 K C -0.591 176.018 176.600 0.015 0.000 0.953 36 K CA -0.768 55.385 56.287 -0.223 0.000 0.837 36 K CB 0.936 33.183 32.500 -0.421 0.000 1.131 36 K HN 0.840 nan 8.250 nan 0.000 0.431 37 R N 1.298 121.838 120.500 0.068 0.000 2.765 37 R HA 0.294 4.634 4.340 -0.000 0.000 0.277 37 R C -1.893 174.362 176.300 -0.076 0.000 1.028 37 R CA -1.123 55.026 56.100 0.082 0.000 0.860 37 R CB 0.949 31.312 30.300 0.106 0.000 1.270 37 R HN 0.586 nan 8.270 nan 0.000 0.484 38 R N 2.263 122.601 120.500 -0.271 0.000 2.468 38 R HA 0.326 4.665 4.340 -0.000 0.000 0.302 38 R C -1.054 175.007 176.300 -0.399 0.000 1.041 38 R CA -0.627 55.136 56.100 -0.563 0.000 0.899 38 R CB 1.892 31.586 30.300 -1.011 0.000 1.167 38 R HN 0.465 nan 8.270 nan 0.000 0.483 39 V N 5.436 125.120 119.914 -0.385 0.000 2.617 39 V HA -0.042 4.078 4.120 -0.000 0.000 0.304 39 V C 1.234 177.167 176.094 -0.268 0.000 1.040 39 V CA 0.029 62.161 62.300 -0.281 0.000 1.149 39 V CB 0.668 32.339 31.823 -0.254 0.000 0.914 39 V HN 0.741 nan 8.190 nan 0.000 0.487 40 L N 4.830 125.942 121.223 -0.185 0.000 2.578 40 L HA 0.239 4.579 4.340 -0.000 0.000 0.279 40 L C 1.388 178.173 176.870 -0.141 0.000 1.227 40 L CA 1.496 56.246 54.840 -0.150 0.000 0.900 40 L CB 0.055 42.052 42.059 -0.103 0.000 1.144 40 L HN 1.072 nan 8.230 nan 0.000 0.496 41 G N 3.091 111.812 108.800 -0.132 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 0.332 175.163 174.900 -0.116 0.000 1.021 41 G CA 0.185 45.225 45.100 -0.100 0.000 0.619 41 G HN 0.680 nan 8.290 nan 0.000 0.510 42 N N 0.893 119.465 118.700 -0.212 0.000 2.518 42 N HA 0.408 5.147 4.740 -0.000 0.000 0.283 42 N C 0.585 175.922 175.510 -0.288 0.000 1.119 42 N CA 0.183 53.060 53.050 -0.288 0.000 0.983 42 N CB 0.307 38.385 38.487 -0.682 0.000 1.139 42 N HN 0.629 nan 8.380 nan 0.000 0.465 43 N N 1.484 120.142 118.700 -0.069 0.000 2.378 43 N HA 0.131 4.870 4.740 -0.000 0.000 0.243 43 N C -1.169 174.413 175.510 0.120 0.000 1.137 43 N CA -0.404 52.653 53.050 0.013 0.000 0.862 43 N CB -0.086 38.461 38.487 0.101 0.000 1.116 43 N HN 0.354 nan 8.380 nan 0.000 0.499 44 F N -3.240 116.630 119.950 -0.133 0.000 2.693 44 F HA 0.514 5.040 4.527 -0.000 0.000 0.309 44 F C -1.605 174.081 175.800 -0.190 0.000 1.129 44 F CA -1.719 56.230 58.000 -0.086 0.000 0.948 44 F CB 0.692 39.679 39.000 -0.023 0.000 1.315 44 F HN -0.278 nan 8.300 nan 0.000 0.447 45 Y N 0.888 121.211 120.300 0.040 0.000 2.403 45 Y HA 0.569 5.119 4.550 -0.000 0.000 0.323 45 Y C -0.036 175.891 175.900 0.046 0.000 1.226 45 Y CA -0.447 57.603 58.100 -0.084 0.000 1.235 45 Y CB 1.590 39.964 38.460 -0.144 0.000 1.248 45 Y HN 0.717 nan 8.280 nan 0.000 0.489 46 E N 0.496 120.760 120.200 0.107 0.000 2.356 46 E HA 0.385 4.734 4.350 -0.000 0.000 0.275 46 E C -2.229 174.403 176.600 0.052 0.000 0.904 46 E CA -0.979 55.516 56.400 0.158 0.000 0.757 46 E CB 1.626 31.464 29.700 0.230 0.000 1.232 46 E HN 0.553 nan 8.360 nan 0.000 0.442 47 Y N 1.636 122.050 120.300 0.191 0.000 2.331 47 Y HA 0.368 4.918 4.550 -0.000 0.000 0.338 47 Y C -0.509 175.495 175.900 0.174 0.000 0.992 47 Y CA -0.522 57.654 58.100 0.127 0.000 1.121 47 Y CB 1.205 39.694 38.460 0.050 0.000 1.184 47 Y HN 0.543 nan 8.280 nan 0.000 0.469 48 Y N 0.186 120.591 120.300 0.174 0.000 2.633 48 Y HA 0.923 5.473 4.550 -0.000 0.000 0.339 48 Y C -1.804 174.148 175.900 0.087 0.000 1.045 48 Y CA -1.594 56.573 58.100 0.111 0.000 1.098 48 Y CB 1.136 39.640 38.460 0.073 0.000 1.296 48 Y HN 0.294 nan 8.280 nan 0.000 0.494 49 V N 1.335 121.357 119.914 0.180 0.000 2.971 49 V HA 0.250 4.370 4.120 -0.000 0.000 0.309 49 V C -0.490 175.706 176.094 0.171 0.000 1.130 49 V CA -0.974 61.362 62.300 0.059 0.000 0.964 49 V CB 2.334 34.168 31.823 0.019 0.000 1.029 49 V HN 0.940 nan 8.190 nan 0.000 0.427 50 N N 1.317 120.089 118.700 0.118 0.000 2.398 50 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 50 N C 0.148 175.697 175.510 0.065 0.000 1.122 50 N CA 0.181 53.303 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 0.660 nan 8.380 nan 0.000 0.462 51 D N 1.498 121.921 120.400 0.040 0.000 2.357 51 D HA 0.187 4.827 4.640 -0.000 0.000 0.242 51 D C -2.234 174.072 176.300 0.009 0.000 1.153 51 D CA -1.047 52.960 54.000 0.012 0.000 0.918 51 D CB 0.653 41.446 40.800 -0.012 0.000 1.181 51 D HN 0.010 nan 8.370 nan 0.000 0.435 52 P HA 0.112 nan 4.420 nan 0.000 0.277 52 P C -1.757 175.503 177.300 -0.067 0.000 1.240 52 P CA -1.107 61.987 63.100 -0.011 0.000 0.798 52 P CB 0.406 32.102 31.700 -0.008 0.000 0.979 53 P HA -0.205 nan 4.420 nan 0.000 0.216 53 P C 1.490 178.573 177.300 -0.362 0.000 1.150 53 P CA 1.603 64.523 63.100 -0.301 0.000 0.843 53 P CB 0.184 31.598 31.700 -0.476 0.000 0.787 54 R N -0.468 119.893 120.500 -0.232 0.000 2.083 54 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 54 R C 2.380 178.589 176.300 -0.151 0.000 1.137 54 R CA 1.465 57.454 56.100 -0.185 0.000 0.951 54 R CB -0.576 29.672 30.300 -0.087 0.000 0.851 54 R HN 0.091 nan 8.270 nan 0.000 0.434 55 I N 0.538 121.043 120.570 -0.109 0.000 2.163 55 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 55 I C 2.423 178.480 176.117 -0.100 0.000 1.085 55 I CA 1.255 62.506 61.300 -0.082 0.000 1.347 55 I CB -1.084 36.883 38.000 -0.055 0.000 1.044 55 I HN 0.051 nan 8.210 nan 0.000 0.408 56 V N 0.898 120.734 119.914 -0.130 0.000 2.407 56 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 56 V C 2.604 178.599 176.094 -0.165 0.000 1.055 56 V CA 1.313 63.530 62.300 -0.138 0.000 1.049 56 V CB -0.560 31.174 31.823 -0.149 0.000 0.662 56 V HN 0.336 nan 8.190 nan 0.000 0.455 57 L N -0.338 120.748 121.223 -0.227 0.000 2.046 57 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 57 L C 2.425 179.230 176.870 -0.108 0.000 1.077 57 L CA 1.576 56.288 54.840 -0.213 0.000 0.747 57 L CB -0.709 41.170 42.059 -0.301 0.000 0.896 57 L HN 0.332 nan 8.230 nan 0.000 0.432 58 D N 0.276 120.621 120.400 -0.092 0.000 2.097 58 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 58 D C 2.197 178.479 176.300 -0.031 0.000 0.989 58 D CA 1.195 55.166 54.000 -0.049 0.000 0.827 58 D CB -0.056 40.717 40.800 -0.044 0.000 0.966 58 D HN 0.232 nan 8.370 nan 0.000 0.456 59 K N -0.033 120.343 120.400 -0.041 0.000 2.103 59 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 59 K C 1.971 178.572 176.600 0.002 0.000 1.048 59 K CA 0.505 56.777 56.287 -0.025 0.000 0.930 59 K CB -0.093 32.384 32.500 -0.039 0.000 0.716 59 K HN 0.043 nan 8.250 nan 0.000 0.444 60 L N 1.391 122.608 121.223 -0.011 0.000 2.141 60 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 60 L C 2.310 179.285 176.870 0.175 0.000 1.094 60 L CA 1.610 56.482 54.840 0.055 0.000 0.763 60 L CB -0.602 41.415 42.059 -0.071 0.000 0.908 60 L HN 0.221 nan 8.230 nan 0.000 0.437 61 E N -1.246 119.003 120.200 0.083 0.000 2.077 61 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 61 E C 2.345 178.975 176.600 0.050 0.000 0.989 61 E CA 1.689 58.132 56.400 0.071 0.000 0.800 61 E CB -0.160 29.557 29.700 0.029 0.000 0.746 61 E HN 0.504 nan 8.360 nan 0.000 0.452 62 C N 0.673 119.995 119.300 0.037 0.000 2.413 62 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 62 C C 2.273 177.276 174.990 0.022 0.000 1.265 62 C CA 0.793 59.822 59.018 0.019 0.000 1.752 62 C CB -1.057 26.690 27.740 0.011 0.000 1.998 62 C HN 0.346 nan 8.230 nan 0.000 0.489 63 R N 0.390 120.936 120.500 0.076 0.000 2.335 63 R HA 0.263 4.602 4.340 -0.000 0.000 0.223 63 R C 1.472 177.727 176.300 -0.075 0.000 0.940 63 R CA 0.683 56.825 56.100 0.071 0.000 1.086 63 R CB -0.579 29.851 30.300 0.217 0.000 1.073 63 R HN 0.575 nan 8.270 nan 0.000 0.504 64 G N -0.939 107.808 108.800 -0.089 0.000 2.141 64 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 64 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 64 G C -0.121 174.559 174.900 -0.368 0.000 0.984 64 G CA -0.459 44.491 45.100 -0.249 0.000 0.660 64 G HN 0.226 nan 8.290 nan 0.000 0.525 65 F N 0.158 120.068 119.950 -0.068 0.000 2.399 65 F HA 0.795 5.322 4.527 -0.000 0.000 0.328 65 F C 0.852 176.636 175.800 -0.027 0.000 1.084 65 F CA -0.761 57.203 58.000 -0.061 0.000 1.053 65 F CB 1.405 40.382 39.000 -0.039 0.000 1.209 65 F HN 0.095 nan 8.300 nan 0.000 0.502 66 R N 1.060 121.677 120.500 0.196 0.000 2.686 66 R HA 0.627 4.967 4.340 -0.000 0.000 0.283 66 R C -1.820 174.591 176.300 0.185 0.000 0.978 66 R CA -0.773 55.414 56.100 0.145 0.000 0.897 66 R CB 1.957 32.316 30.300 0.098 0.000 1.192 66 R HN 0.533 nan 8.270 nan 0.000 0.457 67 V N 6.334 126.346 119.914 0.162 0.000 2.479 67 V HA 0.048 4.167 4.120 -0.000 0.000 0.281 67 V C 1.219 177.426 176.094 0.188 0.000 1.031 67 V CA 0.342 62.764 62.300 0.202 0.000 1.038 67 V CB 1.150 33.109 31.823 0.226 0.000 0.981 67 V HN 0.793 nan 8.190 nan 0.000 0.478 68 L N 3.366 124.712 121.223 0.204 0.000 2.316 68 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 68 L C 0.974 177.921 176.870 0.128 0.000 1.070 68 L CA 0.741 55.680 54.840 0.165 0.000 0.820 68 L CB 0.445 42.621 42.059 0.194 0.000 0.992 68 L HN 0.676 nan 8.230 nan 0.000 0.466 69 S N -0.486 115.295 115.700 0.135 0.000 2.537 69 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 69 S C -1.301 173.324 174.600 0.042 0.000 1.148 69 S CA -0.583 57.660 58.200 0.073 0.000 0.868 69 S CB 1.870 65.094 63.200 0.039 0.000 1.115 69 S HN 0.093 nan 8.310 nan 0.000 0.461 70 M N 3.486 123.051 119.600 -0.058 0.000 2.327 70 M HA 0.629 5.109 4.480 -0.000 0.000 0.298 70 M C -1.373 174.771 176.300 -0.261 0.000 1.065 70 M CA -0.068 55.061 55.300 -0.285 0.000 0.916 70 M CB 1.997 34.378 32.600 -0.364 0.000 1.630 70 M HN 0.701 nan 8.290 nan 0.000 0.442 71 T N 2.404 116.763 114.554 -0.324 0.000 2.853 71 T HA 0.768 5.118 4.350 -0.000 0.000 0.311 71 T C -0.893 173.664 174.700 -0.239 0.000 1.307 71 T CA -0.363 61.605 62.100 -0.221 0.000 1.019 71 T CB 1.816 70.603 68.868 -0.135 0.000 1.264 71 T HN 0.906 nan 8.240 nan 0.000 0.497 72 G N 0.579 109.279 108.800 -0.167 0.000 2.400 72 G HA2 0.665 4.625 3.960 -0.000 0.000 0.333 72 G HA3 0.665 4.625 3.960 -0.000 0.000 0.333 72 G C -1.262 173.581 174.900 -0.095 0.000 1.143 72 G CA -0.522 44.494 45.100 -0.139 0.000 0.914 72 G HN 0.925 nan 8.290 nan 0.000 0.480 73 V N 2.317 122.184 119.914 -0.078 0.000 2.653 73 V HA 0.671 4.791 4.120 -0.000 0.000 0.298 73 V C 0.682 176.751 176.094 -0.041 0.000 1.097 73 V CA 1.207 63.474 62.300 -0.055 0.000 0.908 73 V CB 0.915 32.706 31.823 -0.053 0.000 1.024 73 V HN 2.393 nan 8.190 nan 0.000 0.435 74 G N 6.176 114.956 108.800 -0.032 0.000 2.561 74 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.289 74 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.289 74 G C 0.274 175.161 174.900 -0.023 0.000 1.169 74 G CA 0.667 45.754 45.100 -0.023 0.000 0.980 74 G HN 0.975 nan 8.290 nan 0.000 0.550 75 Q N 1.326 121.116 119.800 -0.016 0.000 2.189 75 Q HA 0.285 4.625 4.340 -0.000 0.000 0.221 75 Q C 0.170 176.164 176.000 -0.009 0.000 0.848 75 Q CA 0.503 56.299 55.803 -0.012 0.000 1.007 75 Q CB 0.635 29.370 28.738 -0.004 0.000 1.116 75 Q HN 0.523 nan 8.270 nan 0.000 0.481 76 T N 1.243 115.785 114.554 -0.020 0.000 2.771 76 T HA 0.398 4.748 4.350 -0.000 0.000 0.281 76 T C -0.643 174.017 174.700 -0.067 0.000 0.982 76 T CA -0.479 61.610 62.100 -0.018 0.000 0.978 76 T CB 1.316 70.180 68.868 -0.007 0.000 0.930 76 T HN 0.018 nan 8.240 nan 0.000 0.447 77 L N 5.454 126.627 121.223 -0.083 0.000 2.272 77 L HA 0.658 4.998 4.340 -0.000 0.000 0.289 77 L C -0.872 175.793 176.870 -0.341 0.000 1.032 77 L CA -0.399 54.281 54.840 -0.266 0.000 0.810 77 L CB 0.864 42.755 42.059 -0.280 0.000 1.205 77 L HN 0.440 nan 8.230 nan 0.000 0.422 78 V N 4.555 124.214 119.914 -0.426 0.000 2.628 78 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 78 V C -0.804 175.059 176.094 -0.385 0.000 1.045 78 V CA -0.733 61.423 62.300 -0.240 0.000 0.905 78 V CB 2.015 33.781 31.823 -0.095 0.000 0.997 78 V HN 0.672 nan 8.190 nan 0.000 0.436 79 W N 2.237 123.551 121.300 0.024 0.000 2.656 79 W HA 0.478 5.138 4.660 -0.000 0.000 0.327 79 W C -0.593 175.952 176.519 0.044 0.000 1.041 79 W CA -0.722 56.642 57.345 0.032 0.000 1.229 79 W CB 1.942 31.419 29.460 0.028 0.000 1.397 79 W HN 0.605 nan 8.180 nan 0.000 0.479 80 C N 6.311 125.764 119.300 0.255 0.000 2.271 80 C HA 0.711 5.171 4.460 -0.000 0.000 0.323 80 C C -0.322 174.837 174.990 0.282 0.000 1.245 80 C CA -0.251 58.901 59.018 0.225 0.000 1.548 80 C CB -1.235 26.597 27.740 0.153 0.000 2.214 80 C HN 0.492 nan 8.230 nan 0.000 0.477 81 L N 5.233 126.627 121.223 0.284 0.000 2.334 81 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 81 L C -0.097 177.018 176.870 0.409 0.000 1.020 81 L CA -0.235 54.785 54.840 0.299 0.000 0.812 81 L CB 1.230 43.402 42.059 0.188 0.000 1.264 81 L HN 0.712 nan 8.230 nan 0.000 0.439 82 H N 0.654 119.856 119.070 0.221 0.000 2.600 82 H HA 0.466 5.022 4.556 -0.000 0.000 0.357 82 H C -0.327 175.002 175.328 0.002 0.000 1.106 82 H CA -0.648 55.401 56.048 0.001 0.000 1.193 82 H CB 1.872 31.534 29.762 -0.166 0.000 1.594 82 H HN 0.608 nan 8.280 nan 0.000 0.526 83 K N 2.370 122.331 120.400 -0.731 0.000 3.216 83 K HA 0.344 4.664 4.320 -0.000 0.000 0.207 83 K C -0.532 175.529 176.600 -0.898 0.000 1.115 83 K CA 0.034 55.791 56.287 -0.884 0.000 1.370 83 K CB 0.464 32.284 32.500 -1.133 0.000 1.892 83 K HN 0.568 nan 8.250 nan 0.000 0.473 84 E N 0.000 119.769 120.200 -0.718 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.136 56.400 -0.440 0.000 0.976 84 E CB 0.000 29.526 29.700 -0.290 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440