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_P 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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 P HA 0.030 nan 4.420 nan 0.000 0.227 2 P C -0.282 177.013 177.300 -0.008 0.000 1.161 2 P CA 1.134 64.180 63.100 -0.089 0.000 0.788 2 P CB 0.350 31.986 31.700 -0.106 0.000 0.822 3 Y N -0.261 120.206 120.300 0.278 0.000 2.387 3 Y HA 0.502 5.051 4.550 -0.002 0.000 0.330 3 Y C 0.346 176.363 175.900 0.195 0.000 1.133 3 Y CA -0.959 57.305 58.100 0.273 0.000 1.152 3 Y CB 1.329 39.905 38.460 0.192 0.000 1.215 3 Y HN -0.232 nan 8.280 nan 0.000 0.466 4 L N 3.298 124.717 121.223 0.326 0.000 2.409 4 L HA 0.627 4.966 4.340 -0.002 0.000 0.262 4 L C -1.661 175.284 176.870 0.125 0.000 0.992 4 L CA -0.650 54.252 54.840 0.103 0.000 0.817 4 L CB 2.082 44.015 42.059 -0.210 0.000 1.350 4 L HN 0.518 nan 8.230 nan 0.000 0.411 5 L N 5.464 126.739 121.223 0.087 0.000 2.406 5 L HA 0.671 5.010 4.340 -0.002 0.000 0.272 5 L C -0.652 176.283 176.870 0.108 0.000 0.980 5 L CA -0.525 54.382 54.840 0.111 0.000 0.831 5 L CB 1.759 43.874 42.059 0.093 0.000 1.253 5 L HN 0.580 nan 8.230 nan 0.000 0.406 6 I N 0.656 121.326 120.570 0.166 0.000 3.002 6 I HA 0.961 5.130 4.170 -0.002 0.000 0.310 6 I C -0.330 175.975 176.117 0.313 0.000 1.087 6 I CA -0.390 61.017 61.300 0.178 0.000 1.017 6 I CB 2.459 40.515 38.000 0.093 0.000 1.226 6 I HN 0.630 nan 8.210 nan 0.000 0.443 7 S N 1.736 117.608 115.700 0.287 0.000 2.611 7 S HA 0.755 5.224 4.470 -0.002 0.000 0.268 7 S C -0.795 173.975 174.600 0.282 0.000 1.156 7 S CA -0.541 57.855 58.200 0.328 0.000 0.817 7 S CB 1.837 65.140 63.200 0.171 0.000 1.122 7 S HN 1.054 nan 8.310 nan 0.000 0.466 8 T N -0.066 114.651 114.554 0.271 0.000 2.821 8 T HA 0.606 4.955 4.350 -0.002 0.000 0.306 8 T C -2.000 172.776 174.700 0.125 0.000 1.313 8 T CA -0.427 61.791 62.100 0.197 0.000 1.012 8 T CB 1.964 70.976 68.868 0.239 0.000 1.298 8 T HN 0.759 nan 8.240 nan 0.000 0.502 9 Q N 1.536 121.388 119.800 0.087 0.000 2.399 9 Q HA 0.651 4.990 4.340 -0.002 0.000 0.276 9 Q C 0.745 176.771 176.000 0.044 0.000 1.098 9 Q CA -0.835 55.000 55.803 0.053 0.000 0.827 9 Q CB 2.442 31.201 28.738 0.036 0.000 1.386 9 Q HN 0.789 nan 8.270 nan 0.000 0.443 10 I N -1.658 118.930 120.570 0.029 0.000 4.352 10 I HA -0.426 3.743 4.170 -0.002 0.000 0.074 10 I C 0.232 176.368 176.117 0.031 0.000 0.580 10 I CA 1.572 62.886 61.300 0.023 0.000 1.060 10 I CB -0.689 37.322 38.000 0.019 0.000 0.947 10 I HN 0.542 nan 8.210 nan 0.000 0.174 11 R N 0.679 121.206 120.500 0.045 0.000 2.621 11 R HA 0.501 4.840 4.340 -0.002 0.000 0.284 11 R C 0.396 176.744 176.300 0.081 0.000 0.998 11 R CA -0.352 55.780 56.100 0.053 0.000 0.895 11 R CB 1.687 32.012 30.300 0.041 0.000 1.195 11 R HN 0.435 nan 8.270 nan 0.000 0.450 12 M N 0.498 120.156 119.600 0.098 0.000 2.447 12 M HA 0.081 4.560 4.480 -0.002 0.000 0.264 12 M C 0.781 177.146 176.300 0.108 0.000 1.095 12 M CA 1.145 56.535 55.300 0.149 0.000 1.125 12 M CB 0.124 32.842 32.600 0.196 0.000 1.389 12 M HN 0.261 nan 8.290 nan 0.000 0.459 13 E N 1.447 121.690 120.200 0.073 0.000 2.502 13 E HA 0.160 4.509 4.350 -0.002 0.000 0.194 13 E C 0.324 176.947 176.600 0.038 0.000 1.062 13 E CA 0.150 56.580 56.400 0.049 0.000 0.867 13 E CB 0.005 29.729 29.700 0.039 0.000 0.888 13 E HN 0.412 nan 8.360 nan 0.000 0.510 14 V N -0.396 119.545 119.914 0.046 0.000 3.114 14 V HA 0.669 4.788 4.120 -0.002 0.000 0.308 14 V C 0.083 176.207 176.094 0.049 0.000 1.168 14 V CA -0.326 61.998 62.300 0.039 0.000 1.015 14 V CB 1.988 33.831 31.823 0.035 0.000 1.050 14 V HN 0.188 nan 8.190 nan 0.000 0.433 15 G N 3.347 112.175 108.800 0.046 0.000 2.508 15 G HA2 0.597 4.556 3.960 -0.002 0.000 0.278 15 G HA3 0.597 4.556 3.960 -0.002 0.000 0.278 15 G C -2.452 172.484 174.900 0.060 0.000 1.389 15 G CA -0.931 44.205 45.100 0.061 0.000 1.050 15 G HN 0.705 nan 8.290 nan 0.000 0.522 16 P HA 0.277 nan 4.420 nan 0.000 0.274 16 P C -0.778 176.591 177.300 0.116 0.000 1.256 16 P CA 0.016 63.183 63.100 0.112 0.000 0.795 16 P CB 1.034 32.802 31.700 0.113 0.000 1.038 17 T N 1.928 116.567 114.554 0.140 0.000 2.840 17 T HA 0.350 4.699 4.350 -0.002 0.000 0.287 17 T C 0.154 174.952 174.700 0.163 0.000 0.991 17 T CA -0.501 61.675 62.100 0.126 0.000 0.964 17 T CB 0.510 69.414 68.868 0.060 0.000 0.954 17 T HN 0.219 nan 8.240 nan 0.000 0.438 18 M N 3.787 123.489 119.600 0.170 0.000 2.188 18 M HA 0.182 4.661 4.480 -0.002 0.000 0.354 18 M C 1.221 177.613 176.300 0.153 0.000 1.342 18 M CA -0.247 55.168 55.300 0.191 0.000 1.117 18 M CB 0.492 33.197 32.600 0.175 0.000 1.670 18 M HN 0.570 nan 8.290 nan 0.000 0.466 19 V N 0.404 120.410 119.914 0.153 0.000 3.477 19 V HA 0.698 4.817 4.120 -0.002 0.000 0.297 19 V C 0.487 176.632 176.094 0.084 0.000 1.433 19 V CA 0.350 62.697 62.300 0.078 0.000 1.052 19 V CB 0.167 31.998 31.823 0.014 0.000 0.895 19 V HN 0.909 nan 8.190 nan 0.000 0.438 20 G N 0.414 109.329 108.800 0.192 0.000 2.489 20 G HA2 0.471 4.430 3.960 -0.002 0.000 0.291 20 G HA3 0.471 4.430 3.960 -0.002 0.000 0.291 20 G C -2.016 173.095 174.900 0.351 0.000 1.487 20 G CA -0.013 45.221 45.100 0.225 0.000 0.795 20 G HN 0.343 nan 8.290 nan 0.000 0.513 21 D N -1.082 119.504 120.400 0.310 0.000 2.506 21 D HA 0.277 4.916 4.640 -0.002 0.000 0.254 21 D C 0.787 177.265 176.300 0.297 0.000 1.089 21 D CA -0.539 53.624 54.000 0.271 0.000 1.050 21 D CB 2.258 43.155 40.800 0.163 0.000 1.221 21 D HN 0.494 nan 8.370 nan 0.000 0.589 22 E N -0.878 119.399 120.200 0.128 0.000 2.219 22 E HA -0.239 4.110 4.350 -0.002 0.000 0.198 22 E C 0.545 177.102 176.600 -0.073 0.000 0.998 22 E CA 1.196 57.579 56.400 -0.029 0.000 0.818 22 E CB 0.011 29.599 29.700 -0.187 0.000 0.741 22 E HN 0.378 nan 8.360 nan 0.000 0.477 23 H N -0.210 118.972 119.070 0.188 0.000 2.524 23 H HA 0.294 4.849 4.556 -0.001 0.000 0.299 23 H C -0.160 175.237 175.328 0.115 0.000 1.074 23 H CA -0.142 55.985 56.048 0.132 0.000 1.115 23 H CB 0.348 30.169 29.762 0.098 0.000 1.522 23 H HN -0.064 nan 8.280 nan 0.000 0.543 24 S N 0.922 116.748 115.700 0.210 0.000 2.617 24 S HA -0.015 4.454 4.470 -0.002 0.000 0.269 24 S C 0.461 175.050 174.600 -0.019 0.000 1.292 24 S CA -0.651 57.591 58.200 0.070 0.000 1.010 24 S CB 1.450 64.637 63.200 -0.022 0.000 0.944 24 S HN 0.363 nan 8.310 nan 0.000 0.536 25 D N 1.738 122.111 120.400 -0.045 0.000 2.389 25 D HA 0.067 4.706 4.640 -0.002 0.000 0.263 25 D C -1.691 174.526 176.300 -0.138 0.000 1.255 25 D CA -1.498 52.473 54.000 -0.049 0.000 0.914 25 D CB 0.944 41.737 40.800 -0.012 0.000 1.116 25 D HN 0.077 nan 8.370 nan 0.000 0.502 26 P HA -0.140 nan 4.420 nan 0.000 0.216 26 P C 0.919 178.155 177.300 -0.107 0.000 1.150 26 P CA 1.168 64.199 63.100 -0.116 0.000 0.837 26 P CB 0.324 32.009 31.700 -0.025 0.000 0.786 27 E N -0.799 119.362 120.200 -0.065 0.000 2.028 27 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 27 E C 1.931 178.494 176.600 -0.062 0.000 0.988 27 E CA 0.820 57.191 56.400 -0.048 0.000 0.799 27 E CB -0.844 28.842 29.700 -0.023 0.000 0.755 27 E HN 0.105 nan 8.360 nan 0.000 0.447 28 L N 0.995 122.179 121.223 -0.065 0.000 2.012 28 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 28 L C 2.176 178.968 176.870 -0.130 0.000 1.073 28 L CA 1.716 56.517 54.840 -0.066 0.000 0.748 28 L CB -0.362 41.669 42.059 -0.047 0.000 0.891 28 L HN 0.131 nan 8.230 nan 0.000 0.431 29 M N -0.959 118.507 119.600 -0.224 0.000 2.108 29 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 29 M C 2.300 178.501 176.300 -0.165 0.000 1.066 29 M CA 1.718 56.836 55.300 -0.303 0.000 1.107 29 M CB -1.364 30.821 32.600 -0.692 0.000 1.356 29 M HN 0.516 nan 8.290 nan 0.000 0.406 30 Q N 0.209 119.936 119.800 -0.122 0.000 2.079 30 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 30 Q C 1.999 177.966 176.000 -0.055 0.000 0.974 30 Q CA 1.372 57.136 55.803 -0.066 0.000 0.840 30 Q CB 0.038 28.749 28.738 -0.046 0.000 0.898 30 Q HN 0.578 nan 8.270 nan 0.000 0.430 31 Q N -0.067 119.701 119.800 -0.054 0.000 2.181 31 Q HA -0.138 4.201 4.340 -0.002 0.000 0.205 31 Q C 1.953 177.926 176.000 -0.045 0.000 0.980 31 Q CA 1.069 56.848 55.803 -0.039 0.000 0.862 31 Q CB 0.034 28.756 28.738 -0.027 0.000 0.905 31 Q HN 0.423 nan 8.270 nan 0.000 0.429 32 L N -1.155 120.030 121.223 -0.063 0.000 2.492 32 L HA 0.107 4.446 4.340 -0.002 0.000 0.223 32 L C 1.099 177.933 176.870 -0.059 0.000 1.132 32 L CA 0.414 55.215 54.840 -0.065 0.000 0.850 32 L CB -0.042 41.966 42.059 -0.084 0.000 0.966 32 L HN 0.408 nan 8.230 nan 0.000 0.454 33 G N 0.680 109.444 108.800 -0.059 0.000 2.160 33 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.244 33 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.244 33 G C 0.315 175.167 174.900 -0.079 0.000 1.022 33 G CA 0.097 45.163 45.100 -0.056 0.000 0.741 33 G HN 0.486 nan 8.290 nan 0.000 0.508 34 A N -0.353 122.421 122.820 -0.076 0.000 2.351 34 A HA 0.806 5.125 4.320 -0.002 0.000 0.257 34 A C 0.776 178.307 177.584 -0.089 0.000 1.087 34 A CA 0.795 52.777 52.037 -0.090 0.000 0.798 34 A CB 0.715 19.714 19.000 -0.002 0.000 1.033 34 A HN 1.073 nan 8.150 nan 0.000 0.488 35 S N 0.178 115.689 115.700 -0.314 0.000 2.621 35 S HA 0.552 5.021 4.470 -0.002 0.000 0.302 35 S C -0.175 174.327 174.600 -0.163 0.000 1.093 35 S CA -0.715 57.313 58.200 -0.287 0.000 1.017 35 S CB 1.481 64.365 63.200 -0.526 0.000 1.077 35 S HN 0.710 nan 8.310 nan 0.000 0.517 36 K N 1.204 121.554 120.400 -0.084 0.000 2.208 36 K HA 0.674 4.993 4.320 -0.002 0.000 0.247 36 K C -0.610 176.004 176.600 0.024 0.000 0.953 36 K CA -0.770 55.391 56.287 -0.211 0.000 0.837 36 K CB 0.957 33.207 32.500 -0.417 0.000 1.131 36 K HN 0.840 nan 8.250 nan 0.000 0.431 37 R N 1.275 121.815 120.500 0.067 0.000 2.765 37 R HA 0.297 4.636 4.340 -0.002 0.000 0.277 37 R C -1.888 174.362 176.300 -0.083 0.000 1.028 37 R CA -1.122 55.022 56.100 0.075 0.000 0.860 37 R CB 0.964 31.319 30.300 0.091 0.000 1.270 37 R HN 0.587 nan 8.270 nan 0.000 0.484 38 R N 2.274 122.613 120.500 -0.269 0.000 2.467 38 R HA 0.314 4.653 4.340 -0.002 0.000 0.299 38 R C -1.091 174.970 176.300 -0.399 0.000 1.120 38 R CA -0.620 55.145 56.100 -0.558 0.000 0.940 38 R CB 1.886 31.580 30.300 -1.010 0.000 1.161 38 R HN 0.463 nan 8.270 nan 0.000 0.506 39 V N 5.500 125.185 119.914 -0.382 0.000 2.617 39 V HA -0.054 4.065 4.120 -0.002 0.000 0.304 39 V C 1.258 177.194 176.094 -0.265 0.000 1.040 39 V CA 0.097 62.230 62.300 -0.278 0.000 1.149 39 V CB 0.611 32.284 31.823 -0.249 0.000 0.914 39 V HN 0.745 nan 8.190 nan 0.000 0.487 40 L N 5.032 126.144 121.223 -0.184 0.000 2.615 40 L HA 0.196 4.535 4.340 -0.002 0.000 0.284 40 L C 1.391 178.177 176.870 -0.140 0.000 1.237 40 L CA 1.534 56.284 54.840 -0.149 0.000 0.905 40 L CB -0.011 41.986 42.059 -0.103 0.000 1.149 40 L HN 1.074 nan 8.230 nan 0.000 0.499 41 G N 3.091 111.812 108.800 -0.131 0.000 2.284 41 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.230 41 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.230 41 G C 0.333 175.164 174.900 -0.114 0.000 1.021 41 G CA 0.184 45.224 45.100 -0.099 0.000 0.619 41 G HN 0.677 nan 8.290 nan 0.000 0.510 42 N N 0.929 119.504 118.700 -0.208 0.000 2.518 42 N HA 0.408 5.147 4.740 -0.002 0.000 0.283 42 N C 0.523 175.855 175.510 -0.296 0.000 1.119 42 N CA 0.177 53.058 53.050 -0.282 0.000 0.983 42 N CB 0.310 38.406 38.487 -0.652 0.000 1.139 42 N HN 0.629 nan 8.380 nan 0.000 0.465 43 N N 1.569 120.217 118.700 -0.085 0.000 2.455 43 N HA 0.139 4.878 4.740 -0.002 0.000 0.258 43 N C -1.211 174.358 175.510 0.098 0.000 1.158 43 N CA -0.423 52.624 53.050 -0.004 0.000 0.893 43 N CB -0.110 38.432 38.487 0.091 0.000 1.173 43 N HN 0.354 nan 8.380 nan 0.000 0.503 44 F N -3.302 116.566 119.950 -0.136 0.000 2.703 44 F HA 0.490 5.016 4.527 -0.001 0.000 0.308 44 F C -1.634 174.052 175.800 -0.190 0.000 1.126 44 F CA -1.739 56.206 58.000 -0.092 0.000 0.959 44 F CB 0.642 39.626 39.000 -0.025 0.000 1.297 44 F HN -0.267 nan 8.300 nan 0.000 0.441 45 Y N 1.074 121.385 120.300 0.017 0.000 2.354 45 Y HA 0.562 5.111 4.550 -0.001 0.000 0.322 45 Y C 0.076 175.998 175.900 0.036 0.000 1.253 45 Y CA -0.354 57.689 58.100 -0.096 0.000 1.272 45 Y CB 1.456 39.825 38.460 -0.152 0.000 1.255 45 Y HN 0.718 nan 8.280 nan 0.000 0.500 46 E N 0.480 120.737 120.200 0.095 0.000 2.356 46 E HA 0.385 4.734 4.350 -0.002 0.000 0.275 46 E C -2.229 174.398 176.600 0.044 0.000 0.904 46 E CA -0.987 55.503 56.400 0.150 0.000 0.757 46 E CB 1.606 31.442 29.700 0.226 0.000 1.232 46 E HN 0.552 nan 8.360 nan 0.000 0.442 47 Y N 1.635 122.050 120.300 0.192 0.000 2.331 47 Y HA 0.362 4.911 4.550 -0.001 0.000 0.338 47 Y C -0.520 175.483 175.900 0.171 0.000 0.992 47 Y CA -0.556 57.621 58.100 0.129 0.000 1.121 47 Y CB 1.206 39.696 38.460 0.050 0.000 1.184 47 Y HN 0.544 nan 8.280 nan 0.000 0.469 48 Y N 0.275 120.679 120.300 0.173 0.000 2.633 48 Y HA 0.925 5.475 4.550 -0.002 0.000 0.339 48 Y C -1.784 174.168 175.900 0.087 0.000 1.045 48 Y CA -1.582 56.584 58.100 0.110 0.000 1.098 48 Y CB 1.159 39.663 38.460 0.073 0.000 1.296 48 Y HN 0.296 nan 8.280 nan 0.000 0.494 49 V N 1.327 121.329 119.914 0.146 0.000 2.971 49 V HA 0.247 4.366 4.120 -0.002 0.000 0.309 49 V C -0.487 175.698 176.094 0.153 0.000 1.130 49 V CA -0.976 61.344 62.300 0.033 0.000 0.964 49 V CB 2.357 34.183 31.823 0.005 0.000 1.029 49 V HN 0.947 nan 8.190 nan 0.000 0.427 50 N N 1.251 120.013 118.700 0.104 0.000 2.398 50 N HA 0.056 4.795 4.740 -0.002 0.000 0.188 50 N C 0.139 175.686 175.510 0.061 0.000 1.122 50 N CA 0.173 53.291 53.050 0.112 0.000 0.866 50 N CB 0.254 38.800 38.487 0.099 0.000 0.970 50 N HN 0.662 nan 8.380 nan 0.000 0.462 51 D N 1.648 122.069 120.400 0.034 0.000 2.357 51 D HA 0.178 4.817 4.640 -0.002 0.000 0.242 51 D C -2.236 174.068 176.300 0.006 0.000 1.153 51 D CA -1.016 52.990 54.000 0.009 0.000 0.918 51 D CB 0.687 41.478 40.800 -0.015 0.000 1.181 51 D HN 0.017 nan 8.370 nan 0.000 0.435 52 P HA 0.112 nan 4.420 nan 0.000 0.277 52 P C -1.770 175.489 177.300 -0.068 0.000 1.240 52 P CA -1.128 61.965 63.100 -0.012 0.000 0.798 52 P CB 0.375 32.071 31.700 -0.008 0.000 0.979 53 P HA -0.200 nan 4.420 nan 0.000 0.217 53 P C 1.487 178.569 177.300 -0.365 0.000 1.148 53 P CA 1.576 64.493 63.100 -0.304 0.000 0.828 53 P CB 0.200 31.613 31.700 -0.478 0.000 0.783 54 R N -0.445 119.917 120.500 -0.230 0.000 2.080 54 R HA -0.127 4.212 4.340 -0.002 0.000 0.236 54 R C 2.398 178.605 176.300 -0.154 0.000 1.137 54 R CA 1.477 57.467 56.100 -0.184 0.000 0.943 54 R CB -0.604 29.645 30.300 -0.085 0.000 0.846 54 R HN 0.086 nan 8.270 nan 0.000 0.431 55 I N 0.596 121.099 120.570 -0.111 0.000 2.151 55 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 55 I C 2.418 178.473 176.117 -0.103 0.000 1.080 55 I CA 1.314 62.564 61.300 -0.084 0.000 1.339 55 I CB -1.086 36.879 38.000 -0.057 0.000 1.039 55 I HN 0.058 nan 8.210 nan 0.000 0.409 56 V N 0.844 120.677 119.914 -0.135 0.000 2.490 56 V HA -0.237 3.882 4.120 -0.002 0.000 0.250 56 V C 2.587 178.578 176.094 -0.172 0.000 1.061 56 V CA 1.263 63.477 62.300 -0.143 0.000 1.064 56 V CB -0.543 31.187 31.823 -0.155 0.000 0.670 56 V HN 0.339 nan 8.190 nan 0.000 0.461 57 L N -0.358 120.725 121.223 -0.233 0.000 2.056 57 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 57 L C 2.404 179.207 176.870 -0.112 0.000 1.078 57 L CA 1.499 56.207 54.840 -0.219 0.000 0.749 57 L CB -0.687 41.186 42.059 -0.310 0.000 0.901 57 L HN 0.327 nan 8.230 nan 0.000 0.433 58 D N 0.298 120.642 120.400 -0.094 0.000 2.097 58 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 58 D C 2.195 178.476 176.300 -0.033 0.000 0.989 58 D CA 1.167 55.137 54.000 -0.051 0.000 0.827 58 D CB -0.040 40.732 40.800 -0.046 0.000 0.966 58 D HN 0.231 nan 8.370 nan 0.000 0.456 59 K N 0.008 120.381 120.400 -0.044 0.000 2.063 59 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 59 K C 1.988 178.588 176.600 -0.001 0.000 1.048 59 K CA 0.505 56.776 56.287 -0.027 0.000 0.928 59 K CB -0.113 32.362 32.500 -0.043 0.000 0.713 59 K HN 0.039 nan 8.250 nan 0.000 0.442 60 L N 1.501 122.715 121.223 -0.016 0.000 2.131 60 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 60 L C 2.318 179.292 176.870 0.172 0.000 1.092 60 L CA 1.636 56.504 54.840 0.047 0.000 0.759 60 L CB -0.620 41.390 42.059 -0.082 0.000 0.903 60 L HN 0.229 nan 8.230 nan 0.000 0.435 61 E N -1.351 118.898 120.200 0.081 0.000 2.110 61 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 61 E C 2.326 178.956 176.600 0.051 0.000 0.988 61 E CA 1.599 58.042 56.400 0.072 0.000 0.804 61 E CB -0.133 29.585 29.700 0.029 0.000 0.745 61 E HN 0.518 nan 8.360 nan 0.000 0.458 62 C N 0.649 119.972 119.300 0.038 0.000 2.411 62 C HA -0.016 4.443 4.460 -0.002 0.000 0.279 62 C C 2.236 177.240 174.990 0.024 0.000 1.288 62 C CA 0.671 59.700 59.018 0.019 0.000 1.764 62 C CB -1.029 26.718 27.740 0.011 0.000 1.974 62 C HN 0.336 nan 8.230 nan 0.000 0.498 63 R N 0.379 120.927 120.500 0.079 0.000 2.335 63 R HA 0.267 4.606 4.340 -0.002 0.000 0.223 63 R C 1.497 177.757 176.300 -0.067 0.000 0.940 63 R CA 0.688 56.834 56.100 0.077 0.000 1.086 63 R CB -0.536 29.899 30.300 0.225 0.000 1.073 63 R HN 0.565 nan 8.270 nan 0.000 0.504 64 G N -1.012 107.739 108.800 -0.083 0.000 2.157 64 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.239 64 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.239 64 G C -0.077 174.612 174.900 -0.352 0.000 0.982 64 G CA -0.469 44.485 45.100 -0.244 0.000 0.650 64 G HN 0.223 nan 8.290 nan 0.000 0.527 65 F N 0.383 120.292 119.950 -0.069 0.000 2.377 65 F HA 0.783 5.309 4.527 -0.001 0.000 0.328 65 F C 0.907 176.690 175.800 -0.028 0.000 1.094 65 F CA -0.634 57.329 58.000 -0.063 0.000 1.093 65 F CB 1.272 40.247 39.000 -0.042 0.000 1.214 65 F HN 0.098 nan 8.300 nan 0.000 0.518 66 R N 1.038 121.652 120.500 0.191 0.000 2.686 66 R HA 0.623 4.962 4.340 -0.002 0.000 0.283 66 R C -1.809 174.601 176.300 0.183 0.000 0.978 66 R CA -0.782 55.404 56.100 0.142 0.000 0.897 66 R CB 1.935 32.292 30.300 0.096 0.000 1.192 66 R HN 0.528 nan 8.270 nan 0.000 0.457 67 V N 6.262 126.273 119.914 0.162 0.000 2.479 67 V HA 0.049 4.168 4.120 -0.002 0.000 0.281 67 V C 1.204 177.410 176.094 0.187 0.000 1.031 67 V CA 0.346 62.767 62.300 0.203 0.000 1.038 67 V CB 1.181 33.140 31.823 0.227 0.000 0.981 67 V HN 0.792 nan 8.190 nan 0.000 0.478 68 L N 3.326 124.671 121.223 0.203 0.000 2.316 68 L HA 0.271 4.610 4.340 -0.002 0.000 0.207 68 L C 0.952 177.899 176.870 0.128 0.000 1.070 68 L CA 0.719 55.657 54.840 0.163 0.000 0.820 68 L CB 0.486 42.659 42.059 0.191 0.000 0.992 68 L HN 0.676 nan 8.230 nan 0.000 0.466 69 S N -0.407 115.375 115.700 0.135 0.000 2.537 69 S HA 0.555 5.024 4.470 -0.002 0.000 0.271 69 S C -1.297 173.325 174.600 0.037 0.000 1.148 69 S CA -0.573 57.670 58.200 0.072 0.000 0.868 69 S CB 1.856 65.080 63.200 0.040 0.000 1.115 69 S HN 0.093 nan 8.310 nan 0.000 0.461 70 M N 3.640 123.203 119.600 -0.062 0.000 2.327 70 M HA 0.615 5.094 4.480 -0.002 0.000 0.298 70 M C -1.353 174.789 176.300 -0.264 0.000 1.065 70 M CA -0.071 55.055 55.300 -0.290 0.000 0.916 70 M CB 1.952 34.327 32.600 -0.375 0.000 1.630 70 M HN 0.699 nan 8.290 nan 0.000 0.442 71 T N 2.492 116.854 114.554 -0.320 0.000 2.868 71 T HA 0.766 5.115 4.350 -0.002 0.000 0.306 71 T C -0.828 173.731 174.700 -0.234 0.000 1.224 71 T CA -0.382 61.586 62.100 -0.219 0.000 1.012 71 T CB 1.792 70.580 68.868 -0.133 0.000 1.221 71 T HN 0.895 nan 8.240 nan 0.000 0.499 72 G N 0.649 109.350 108.800 -0.165 0.000 2.371 72 G HA2 0.646 4.605 3.960 -0.002 0.000 0.326 72 G HA3 0.646 4.605 3.960 -0.002 0.000 0.326 72 G C -1.211 173.633 174.900 -0.093 0.000 1.127 72 G CA -0.499 44.520 45.100 -0.136 0.000 0.885 72 G HN 0.916 nan 8.290 nan 0.000 0.477 73 V N 2.605 122.473 119.914 -0.077 0.000 2.624 73 V HA 0.663 4.782 4.120 -0.002 0.000 0.294 73 V C 0.659 176.729 176.094 -0.040 0.000 1.077 73 V CA 1.197 63.465 62.300 -0.054 0.000 0.905 73 V CB 0.799 32.590 31.823 -0.052 0.000 1.025 73 V HN 2.371 nan 8.190 nan 0.000 0.440 74 G N 6.202 114.983 108.800 -0.032 0.000 2.531 74 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.274 74 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.274 74 G C 0.253 175.139 174.900 -0.022 0.000 1.159 74 G CA 0.615 45.702 45.100 -0.022 0.000 0.969 74 G HN 0.946 nan 8.290 nan 0.000 0.554 75 Q N 1.394 121.185 119.800 -0.015 0.000 2.189 75 Q HA 0.285 4.624 4.340 -0.002 0.000 0.221 75 Q C 0.193 176.188 176.000 -0.008 0.000 0.848 75 Q CA 0.534 56.330 55.803 -0.011 0.000 1.007 75 Q CB 0.556 29.292 28.738 -0.003 0.000 1.116 75 Q HN 0.527 nan 8.270 nan 0.000 0.481 76 T N 1.169 115.712 114.554 -0.019 0.000 2.779 76 T HA 0.414 4.763 4.350 -0.002 0.000 0.280 76 T C -0.661 174.001 174.700 -0.064 0.000 0.987 76 T CA -0.493 61.597 62.100 -0.017 0.000 0.966 76 T CB 1.370 70.233 68.868 -0.007 0.000 0.933 76 T HN 0.020 nan 8.240 nan 0.000 0.442 77 L N 5.268 126.443 121.223 -0.079 0.000 2.287 77 L HA 0.671 5.010 4.340 -0.002 0.000 0.287 77 L C -0.886 175.790 176.870 -0.324 0.000 1.022 77 L CA -0.409 54.277 54.840 -0.257 0.000 0.814 77 L CB 0.936 42.832 42.059 -0.271 0.000 1.217 77 L HN 0.447 nan 8.230 nan 0.000 0.420 78 V N 4.462 124.127 119.914 -0.414 0.000 2.628 78 V HA 0.526 4.645 4.120 -0.002 0.000 0.306 78 V C -0.834 175.036 176.094 -0.373 0.000 1.045 78 V CA -0.718 61.444 62.300 -0.230 0.000 0.905 78 V CB 2.056 33.824 31.823 -0.091 0.000 0.997 78 V HN 0.673 nan 8.190 nan 0.000 0.436 79 W N 2.143 123.458 121.300 0.025 0.000 2.656 79 W HA 0.475 5.134 4.660 -0.002 0.000 0.327 79 W C -0.636 175.911 176.519 0.046 0.000 1.041 79 W CA -0.721 56.645 57.345 0.034 0.000 1.229 79 W CB 1.945 31.422 29.460 0.029 0.000 1.397 79 W HN 0.604 nan 8.180 nan 0.000 0.479 80 C N 6.229 125.683 119.300 0.256 0.000 2.251 80 C HA 0.722 5.181 4.460 -0.002 0.000 0.323 80 C C -0.310 174.850 174.990 0.284 0.000 1.241 80 C CA -0.222 58.934 59.018 0.230 0.000 1.601 80 C CB -1.218 26.620 27.740 0.162 0.000 2.251 80 C HN 0.499 nan 8.230 nan 0.000 0.488 81 L N 5.193 126.588 121.223 0.287 0.000 2.330 81 L HA 0.638 4.977 4.340 -0.002 0.000 0.271 81 L C -0.139 176.971 176.870 0.399 0.000 1.013 81 L CA -0.267 54.752 54.840 0.300 0.000 0.816 81 L CB 1.300 43.476 42.059 0.195 0.000 1.287 81 L HN 0.723 nan 8.230 nan 0.000 0.435 82 H N 0.489 119.685 119.070 0.211 0.000 2.679 82 H HA 0.470 5.025 4.556 -0.002 0.000 0.360 82 H C -0.390 174.924 175.328 -0.023 0.000 1.105 82 H CA -0.660 55.376 56.048 -0.019 0.000 1.196 82 H CB 1.912 31.558 29.762 -0.194 0.000 1.636 82 H HN 0.603 nan 8.280 nan 0.000 0.531 83 K N 2.325 122.252 120.400 -0.788 0.000 3.956 83 K HA 0.359 4.678 4.320 -0.002 0.000 0.194 83 K C -0.544 175.515 176.600 -0.902 0.000 1.153 83 K CA 0.001 55.746 56.287 -0.902 0.000 1.676 83 K CB 0.476 32.284 32.500 -1.153 0.000 2.322 83 K HN 0.565 nan 8.250 nan 0.000 0.493 84 E N 0.000 119.769 120.200 -0.718 0.000 2.725 84 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 84 E CA 0.000 56.141 56.400 -0.432 0.000 0.976 84 E CB 0.000 29.531 29.700 -0.282 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440