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 1is7_1_R 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 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.660 32.600 0.099 0.000 1.302 2 P HA 0.042 nan 4.420 nan 0.000 0.224 2 P C -0.276 176.991 177.300 -0.055 0.000 1.157 2 P CA 1.134 64.156 63.100 -0.129 0.000 0.799 2 P CB 0.386 31.984 31.700 -0.169 0.000 0.809 3 Y N -0.127 120.336 120.300 0.271 0.000 2.361 3 Y HA 0.498 5.047 4.550 -0.000 0.000 0.332 3 Y C 0.326 176.335 175.900 0.181 0.000 1.101 3 Y CA -1.075 57.185 58.100 0.265 0.000 1.137 3 Y CB 1.442 40.018 38.460 0.193 0.000 1.207 3 Y HN -0.212 nan 8.280 nan 0.000 0.463 4 L N 3.683 125.095 121.223 0.316 0.000 2.409 4 L HA 0.663 5.002 4.340 -0.000 0.000 0.262 4 L C -1.786 175.152 176.870 0.114 0.000 0.992 4 L CA -0.691 54.206 54.840 0.096 0.000 0.817 4 L CB 2.008 43.938 42.059 -0.216 0.000 1.350 4 L HN 0.536 nan 8.230 nan 0.000 0.411 5 L N 5.501 126.773 121.223 0.081 0.000 2.385 5 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 5 L C -0.650 176.282 176.870 0.105 0.000 0.990 5 L CA -0.622 54.282 54.840 0.107 0.000 0.821 5 L CB 1.863 43.978 42.059 0.092 0.000 1.279 5 L HN 0.635 nan 8.230 nan 0.000 0.412 6 I N 0.420 121.089 120.570 0.165 0.000 2.934 6 I HA 0.953 5.122 4.170 -0.000 0.000 0.306 6 I C -0.426 175.876 176.117 0.308 0.000 1.110 6 I CA -0.405 61.000 61.300 0.175 0.000 1.019 6 I CB 2.484 40.537 38.000 0.088 0.000 1.227 6 I HN 0.648 nan 8.210 nan 0.000 0.434 7 S N 1.749 117.617 115.700 0.280 0.000 2.587 7 S HA 0.744 5.214 4.470 -0.000 0.000 0.269 7 S C -0.832 173.932 174.600 0.272 0.000 1.154 7 S CA -0.539 57.854 58.200 0.322 0.000 0.824 7 S CB 1.852 65.157 63.200 0.176 0.000 1.118 7 S HN 1.048 nan 8.310 nan 0.000 0.462 8 T N 0.076 114.797 114.554 0.278 0.000 2.841 8 T HA 0.632 4.981 4.350 -0.000 0.000 0.296 8 T C -1.926 172.849 174.700 0.126 0.000 1.166 8 T CA -0.427 61.792 62.100 0.198 0.000 1.007 8 T CB 1.971 70.983 68.868 0.239 0.000 1.253 8 T HN 0.753 nan 8.240 nan 0.000 0.511 9 Q N 1.431 121.283 119.800 0.087 0.000 2.413 9 Q HA 0.613 4.952 4.340 -0.000 0.000 0.276 9 Q C 0.667 176.692 176.000 0.043 0.000 1.099 9 Q CA -0.841 54.994 55.803 0.052 0.000 0.814 9 Q CB 2.513 31.273 28.738 0.035 0.000 1.379 9 Q HN 0.807 nan 8.270 nan 0.000 0.436 10 I N -1.566 119.020 120.570 0.028 0.000 4.352 10 I HA -0.427 3.743 4.170 -0.000 0.000 0.074 10 I C 0.245 176.380 176.117 0.030 0.000 0.580 10 I CA 1.609 62.923 61.300 0.022 0.000 1.060 10 I CB -0.713 37.298 38.000 0.018 0.000 0.947 10 I HN 0.547 nan 8.210 nan 0.000 0.174 11 R N 0.588 121.115 120.500 0.043 0.000 2.673 11 R HA 0.524 4.864 4.340 -0.000 0.000 0.281 11 R C 0.382 176.730 176.300 0.081 0.000 0.991 11 R CA -0.340 55.791 56.100 0.052 0.000 0.896 11 R CB 1.680 32.004 30.300 0.040 0.000 1.201 11 R HN 0.438 nan 8.270 nan 0.000 0.457 12 M N 0.202 119.861 119.600 0.098 0.000 2.501 12 M HA 0.128 4.608 4.480 -0.000 0.000 0.261 12 M C 0.717 177.080 176.300 0.105 0.000 1.129 12 M CA 0.971 56.361 55.300 0.149 0.000 1.126 12 M CB 0.164 32.883 32.600 0.199 0.000 1.359 12 M HN 0.271 nan 8.290 nan 0.000 0.471 13 E N 1.705 121.948 120.200 0.071 0.000 2.485 13 E HA 0.165 4.515 4.350 -0.000 0.000 0.194 13 E C 0.238 176.860 176.600 0.037 0.000 1.098 13 E CA 0.147 56.576 56.400 0.048 0.000 0.878 13 E CB 0.014 29.738 29.700 0.039 0.000 0.939 13 E HN 0.402 nan 8.360 nan 0.000 0.503 14 V N -0.802 119.139 119.914 0.045 0.000 3.120 14 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 14 V C -0.083 176.038 176.094 0.046 0.000 1.238 14 V CA -0.288 62.034 62.300 0.037 0.000 1.008 14 V CB 1.958 33.800 31.823 0.032 0.000 1.064 14 V HN 0.177 nan 8.190 nan 0.000 0.434 15 G N 3.335 112.160 108.800 0.043 0.000 2.509 15 G HA2 0.636 4.596 3.960 -0.000 0.000 0.269 15 G HA3 0.636 4.596 3.960 -0.000 0.000 0.269 15 G C -2.400 172.529 174.900 0.050 0.000 1.416 15 G CA -0.897 44.236 45.100 0.056 0.000 1.052 15 G HN 0.738 nan 8.290 nan 0.000 0.542 16 P HA 0.253 nan 4.420 nan 0.000 0.272 16 P C -0.748 176.613 177.300 0.102 0.000 1.240 16 P CA 0.111 63.267 63.100 0.093 0.000 0.791 16 P CB 0.909 32.652 31.700 0.072 0.000 0.978 17 T N 2.175 116.806 114.554 0.129 0.000 2.812 17 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 17 T C 0.174 174.969 174.700 0.158 0.000 0.990 17 T CA -0.500 61.672 62.100 0.119 0.000 0.960 17 T CB 0.617 69.520 68.868 0.058 0.000 0.948 17 T HN 0.236 nan 8.240 nan 0.000 0.438 18 M N 3.699 123.396 119.600 0.162 0.000 2.162 18 M HA 0.233 4.713 4.480 -0.000 0.000 0.356 18 M C 1.145 177.535 176.300 0.150 0.000 1.303 18 M CA -0.292 55.119 55.300 0.186 0.000 1.116 18 M CB 0.855 33.558 32.600 0.172 0.000 1.632 18 M HN 0.575 nan 8.290 nan 0.000 0.469 19 V N 0.083 120.089 119.914 0.152 0.000 3.432 19 V HA 0.669 4.789 4.120 -0.000 0.000 0.298 19 V C 0.475 176.620 176.094 0.084 0.000 1.464 19 V CA 0.338 62.686 62.300 0.079 0.000 1.046 19 V CB 0.299 32.133 31.823 0.019 0.000 0.887 19 V HN 0.900 nan 8.190 nan 0.000 0.441 20 G N 0.465 109.382 108.800 0.195 0.000 2.547 20 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 20 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 20 G C -1.987 173.123 174.900 0.349 0.000 1.471 20 G CA 0.025 45.262 45.100 0.227 0.000 0.798 20 G HN 0.297 nan 8.290 nan 0.000 0.504 21 D N -1.062 119.519 120.400 0.302 0.000 2.616 21 D HA 0.280 4.920 4.640 -0.000 0.000 0.260 21 D C 0.799 177.265 176.300 0.277 0.000 1.158 21 D CA -0.570 53.586 54.000 0.258 0.000 1.085 21 D CB 2.031 42.923 40.800 0.153 0.000 1.222 21 D HN 0.475 nan 8.370 nan 0.000 0.626 22 E N -1.065 119.195 120.200 0.101 0.000 2.160 22 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 22 E C 0.577 177.128 176.600 -0.082 0.000 0.991 22 E CA 1.032 57.406 56.400 -0.043 0.000 0.810 22 E CB 0.039 29.614 29.700 -0.209 0.000 0.742 22 E HN 0.350 nan 8.360 nan 0.000 0.466 23 H N -0.115 119.057 119.070 0.170 0.000 2.550 23 H HA 0.295 4.851 4.556 -0.000 0.000 0.304 23 H C -0.270 175.121 175.328 0.104 0.000 1.086 23 H CA -0.139 55.980 56.048 0.119 0.000 1.089 23 H CB 0.219 30.036 29.762 0.091 0.000 1.528 23 H HN -0.066 nan 8.280 nan 0.000 0.539 24 S N 0.856 116.669 115.700 0.188 0.000 2.632 24 S HA -0.002 4.468 4.470 -0.000 0.000 0.271 24 S C 0.423 175.017 174.600 -0.010 0.000 1.260 24 S CA -0.714 57.525 58.200 0.065 0.000 1.010 24 S CB 1.583 64.765 63.200 -0.029 0.000 0.965 24 S HN 0.383 nan 8.310 nan 0.000 0.534 25 D N 1.736 122.115 120.400 -0.035 0.000 2.412 25 D HA 0.077 4.716 4.640 -0.000 0.000 0.257 25 D C -1.713 174.513 176.300 -0.123 0.000 1.217 25 D CA -1.518 52.458 54.000 -0.039 0.000 0.897 25 D CB 0.998 41.795 40.800 -0.005 0.000 1.132 25 D HN 0.076 nan 8.370 nan 0.000 0.493 26 P HA -0.136 nan 4.420 nan 0.000 0.216 26 P C 0.890 178.126 177.300 -0.107 0.000 1.150 26 P CA 1.145 64.177 63.100 -0.112 0.000 0.837 26 P CB 0.332 32.016 31.700 -0.027 0.000 0.786 27 E N -0.777 119.383 120.200 -0.066 0.000 2.028 27 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 27 E C 1.931 178.493 176.600 -0.063 0.000 0.988 27 E CA 0.784 57.154 56.400 -0.049 0.000 0.799 27 E CB -0.856 28.829 29.700 -0.024 0.000 0.755 27 E HN 0.107 nan 8.360 nan 0.000 0.447 28 L N 1.034 122.219 121.223 -0.064 0.000 2.012 28 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 28 L C 2.192 178.984 176.870 -0.129 0.000 1.073 28 L CA 1.715 56.516 54.840 -0.065 0.000 0.748 28 L CB -0.367 41.666 42.059 -0.042 0.000 0.891 28 L HN 0.127 nan 8.230 nan 0.000 0.431 29 M N -0.919 118.547 119.600 -0.223 0.000 2.108 29 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 29 M C 2.328 178.524 176.300 -0.173 0.000 1.066 29 M CA 1.803 56.916 55.300 -0.311 0.000 1.107 29 M CB -1.399 30.782 32.600 -0.698 0.000 1.356 29 M HN 0.509 nan 8.290 nan 0.000 0.406 30 Q N 0.102 119.826 119.800 -0.127 0.000 2.084 30 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 30 Q C 2.010 177.977 176.000 -0.056 0.000 0.978 30 Q CA 1.425 57.187 55.803 -0.069 0.000 0.844 30 Q CB 0.039 28.748 28.738 -0.048 0.000 0.898 30 Q HN 0.586 nan 8.270 nan 0.000 0.426 31 Q N -0.099 119.668 119.800 -0.056 0.000 2.135 31 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 31 Q C 1.946 177.919 176.000 -0.044 0.000 0.981 31 Q CA 1.136 56.915 55.803 -0.040 0.000 0.856 31 Q CB 0.013 28.734 28.738 -0.029 0.000 0.902 31 Q HN 0.426 nan 8.270 nan 0.000 0.425 32 L N -0.943 120.243 121.223 -0.062 0.000 2.554 32 L HA 0.110 4.450 4.340 -0.000 0.000 0.226 32 L C 1.043 177.881 176.870 -0.055 0.000 1.137 32 L CA 0.347 55.150 54.840 -0.061 0.000 0.863 32 L CB -0.079 41.934 42.059 -0.078 0.000 0.985 32 L HN 0.388 nan 8.230 nan 0.000 0.451 33 G N 0.804 109.571 108.800 -0.055 0.000 2.198 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 33 G C 0.269 175.126 174.900 -0.071 0.000 1.042 33 G CA 0.104 45.174 45.100 -0.051 0.000 0.791 33 G HN 0.483 nan 8.290 nan 0.000 0.502 34 A N -0.078 122.700 122.820 -0.069 0.000 2.363 34 A HA 0.797 5.117 4.320 -0.000 0.000 0.270 34 A C 0.835 178.378 177.584 -0.068 0.000 1.121 34 A CA 0.692 52.684 52.037 -0.075 0.000 0.800 34 A CB 0.682 19.680 19.000 -0.003 0.000 1.052 34 A HN 0.982 nan 8.150 nan 0.000 0.493 35 S N 0.791 116.295 115.700 -0.328 0.000 2.672 35 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 35 S C 0.053 174.503 174.600 -0.250 0.000 1.207 35 S CA -0.634 57.357 58.200 -0.348 0.000 1.002 35 S CB 1.141 63.954 63.200 -0.645 0.000 0.998 35 S HN 0.719 nan 8.310 nan 0.000 0.542 36 K N 0.869 121.176 120.400 -0.155 0.000 2.318 36 K HA 0.638 4.957 4.320 -0.000 0.000 0.249 36 K C -0.804 175.794 176.600 -0.004 0.000 0.942 36 K CA -0.806 55.331 56.287 -0.249 0.000 0.808 36 K CB 1.110 33.349 32.500 -0.436 0.000 1.189 36 K HN 0.835 nan 8.250 nan 0.000 0.428 37 R N 1.512 122.043 120.500 0.052 0.000 2.728 37 R HA 0.354 4.694 4.340 -0.000 0.000 0.274 37 R C -1.839 174.411 176.300 -0.084 0.000 1.032 37 R CA -1.132 55.012 56.100 0.073 0.000 0.866 37 R CB 1.186 31.554 30.300 0.114 0.000 1.263 37 R HN 0.570 nan 8.270 nan 0.000 0.475 38 R N 2.291 122.633 120.500 -0.263 0.000 2.467 38 R HA 0.313 4.653 4.340 -0.000 0.000 0.299 38 R C -1.105 174.958 176.300 -0.396 0.000 1.120 38 R CA -0.615 55.150 56.100 -0.559 0.000 0.940 38 R CB 1.905 31.599 30.300 -1.010 0.000 1.161 38 R HN 0.466 nan 8.270 nan 0.000 0.506 39 V N 5.519 125.201 119.914 -0.387 0.000 2.599 39 V HA -0.034 4.086 4.120 -0.000 0.000 0.300 39 V C 1.234 177.168 176.094 -0.266 0.000 1.034 39 V CA 0.047 62.178 62.300 -0.282 0.000 1.115 39 V CB 0.763 32.431 31.823 -0.259 0.000 0.934 39 V HN 0.747 nan 8.190 nan 0.000 0.485 40 L N 4.874 125.987 121.223 -0.183 0.000 2.615 40 L HA 0.184 4.524 4.340 -0.000 0.000 0.284 40 L C 1.417 178.203 176.870 -0.139 0.000 1.237 40 L CA 1.527 56.280 54.840 -0.146 0.000 0.905 40 L CB 0.022 42.021 42.059 -0.101 0.000 1.149 40 L HN 1.065 nan 8.230 nan 0.000 0.499 41 G N 2.945 111.670 108.800 -0.126 0.000 2.299 41 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.237 41 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.237 41 G C 0.328 175.163 174.900 -0.107 0.000 1.027 41 G CA 0.210 45.254 45.100 -0.094 0.000 0.619 41 G HN 0.682 nan 8.290 nan 0.000 0.513 42 N N 0.878 119.456 118.700 -0.202 0.000 2.524 42 N HA 0.411 5.151 4.740 -0.000 0.000 0.283 42 N C 0.368 175.729 175.510 -0.248 0.000 1.142 42 N CA 0.167 53.061 53.050 -0.260 0.000 0.984 42 N CB 0.321 38.405 38.487 -0.672 0.000 1.155 42 N HN 0.630 nan 8.380 nan 0.000 0.467 43 N N 1.376 120.063 118.700 -0.022 0.000 2.558 43 N HA 0.185 4.925 4.740 -0.000 0.000 0.281 43 N C -1.293 174.320 175.510 0.172 0.000 1.219 43 N CA -0.498 52.577 53.050 0.041 0.000 0.942 43 N CB -0.124 38.429 38.487 0.110 0.000 1.241 43 N HN 0.378 nan 8.380 nan 0.000 0.511 44 F N -3.340 116.525 119.950 -0.141 0.000 2.725 44 F HA 0.455 4.982 4.527 -0.001 0.000 0.309 44 F C -1.883 173.801 175.800 -0.194 0.000 1.132 44 F CA -1.675 56.272 58.000 -0.090 0.000 0.957 44 F CB 0.622 39.608 39.000 -0.023 0.000 1.286 44 F HN -0.252 nan 8.300 nan 0.000 0.440 45 Y N 1.199 121.515 120.300 0.028 0.000 2.376 45 Y HA 0.560 5.110 4.550 -0.000 0.000 0.325 45 Y C 0.057 175.970 175.900 0.021 0.000 1.199 45 Y CA -0.575 57.469 58.100 -0.095 0.000 1.206 45 Y CB 1.531 39.901 38.460 -0.149 0.000 1.229 45 Y HN 0.703 nan 8.280 nan 0.000 0.480 46 E N 0.929 121.179 120.200 0.084 0.000 2.340 46 E HA 0.406 4.756 4.350 -0.000 0.000 0.273 46 E C -2.146 174.475 176.600 0.035 0.000 0.891 46 E CA -0.998 55.487 56.400 0.142 0.000 0.757 46 E CB 1.717 31.539 29.700 0.203 0.000 1.231 46 E HN 0.578 nan 8.360 nan 0.000 0.439 47 Y N 1.730 122.138 120.300 0.179 0.000 2.328 47 Y HA 0.328 4.877 4.550 -0.000 0.000 0.337 47 Y C -0.547 175.445 175.900 0.154 0.000 1.008 47 Y CA -0.543 57.622 58.100 0.109 0.000 1.129 47 Y CB 1.135 39.619 38.460 0.039 0.000 1.185 47 Y HN 0.534 nan 8.280 nan 0.000 0.476 48 Y N 0.366 120.767 120.300 0.170 0.000 2.633 48 Y HA 0.920 5.470 4.550 -0.000 0.000 0.339 48 Y C -1.771 174.181 175.900 0.087 0.000 1.045 48 Y CA -1.614 56.551 58.100 0.107 0.000 1.098 48 Y CB 1.142 39.642 38.460 0.067 0.000 1.296 48 Y HN 0.279 nan 8.280 nan 0.000 0.494 49 V N 1.209 121.238 119.914 0.192 0.000 3.012 49 V HA 0.221 4.340 4.120 -0.000 0.000 0.307 49 V C -0.662 175.535 176.094 0.172 0.000 1.166 49 V CA -0.961 61.384 62.300 0.074 0.000 0.974 49 V CB 2.258 34.095 31.823 0.024 0.000 1.040 49 V HN 0.893 nan 8.190 nan 0.000 0.428 50 N N 1.407 120.182 118.700 0.125 0.000 2.461 50 N HA 0.067 4.806 4.740 -0.000 0.000 0.188 50 N C 0.048 175.596 175.510 0.063 0.000 1.134 50 N CA 0.218 53.337 53.050 0.116 0.000 0.878 50 N CB 0.074 38.621 38.487 0.100 0.000 0.972 50 N HN 0.625 nan 8.380 nan 0.000 0.456 51 D N 0.527 120.950 120.400 0.040 0.000 2.329 51 D HA 0.201 4.841 4.640 -0.000 0.000 0.246 51 D C -2.321 173.982 176.300 0.005 0.000 1.111 51 D CA -1.335 52.672 54.000 0.012 0.000 0.941 51 D CB 0.601 41.394 40.800 -0.011 0.000 1.169 51 D HN -0.020 nan 8.370 nan 0.000 0.441 52 P HA 0.093 nan 4.420 nan 0.000 0.275 52 P C -1.691 175.564 177.300 -0.075 0.000 1.228 52 P CA -1.034 62.057 63.100 -0.016 0.000 0.786 52 P CB 0.394 32.088 31.700 -0.011 0.000 0.927 53 P HA -0.224 nan 4.420 nan 0.000 0.217 53 P C 1.468 178.535 177.300 -0.389 0.000 1.151 53 P CA 1.636 64.547 63.100 -0.316 0.000 0.849 53 P CB 0.151 31.557 31.700 -0.491 0.000 0.787 54 R N -0.488 119.861 120.500 -0.251 0.000 2.096 54 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 54 R C 2.293 178.500 176.300 -0.155 0.000 1.127 54 R CA 1.194 57.174 56.100 -0.200 0.000 0.968 54 R CB -0.424 29.821 30.300 -0.091 0.000 0.861 54 R HN 0.098 nan 8.270 nan 0.000 0.440 55 I N 0.449 120.949 120.570 -0.115 0.000 2.252 55 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 55 I C 2.326 178.382 176.117 -0.101 0.000 1.102 55 I CA 1.018 62.267 61.300 -0.084 0.000 1.385 55 I CB -0.876 37.091 38.000 -0.055 0.000 1.064 55 I HN 0.023 nan 8.210 nan 0.000 0.414 56 V N 0.913 120.749 119.914 -0.131 0.000 2.490 56 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 56 V C 2.540 178.535 176.094 -0.164 0.000 1.061 56 V CA 1.192 63.410 62.300 -0.136 0.000 1.064 56 V CB -0.499 31.238 31.823 -0.144 0.000 0.670 56 V HN 0.334 nan 8.190 nan 0.000 0.461 57 L N -0.438 120.651 121.223 -0.222 0.000 2.093 57 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 57 L C 2.344 179.150 176.870 -0.106 0.000 1.085 57 L CA 1.314 56.028 54.840 -0.209 0.000 0.755 57 L CB -0.573 41.304 42.059 -0.304 0.000 0.904 57 L HN 0.337 nan 8.230 nan 0.000 0.435 58 D N 0.268 120.615 120.400 -0.089 0.000 2.097 58 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 58 D C 2.167 178.449 176.300 -0.030 0.000 0.984 58 D CA 1.117 55.089 54.000 -0.047 0.000 0.826 58 D CB -0.026 40.748 40.800 -0.042 0.000 0.973 58 D HN 0.227 nan 8.370 nan 0.000 0.460 59 K N 0.126 120.502 120.400 -0.040 0.000 2.063 59 K HA -0.130 4.189 4.320 -0.000 0.000 0.208 59 K C 2.008 178.607 176.600 -0.001 0.000 1.048 59 K CA 0.565 56.837 56.287 -0.025 0.000 0.928 59 K CB -0.143 32.333 32.500 -0.039 0.000 0.713 59 K HN 0.035 nan 8.250 nan 0.000 0.442 60 L N 1.529 122.742 121.223 -0.017 0.000 2.131 60 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 60 L C 2.297 179.259 176.870 0.152 0.000 1.092 60 L CA 1.623 56.485 54.840 0.036 0.000 0.759 60 L CB -0.602 41.409 42.059 -0.079 0.000 0.903 60 L HN 0.241 nan 8.230 nan 0.000 0.435 61 E N -1.519 118.726 120.200 0.075 0.000 2.152 61 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 61 E C 2.292 178.924 176.600 0.052 0.000 0.983 61 E CA 1.251 57.695 56.400 0.073 0.000 0.818 61 E CB -0.049 29.671 29.700 0.033 0.000 0.758 61 E HN 0.519 nan 8.360 nan 0.000 0.467 62 C N 0.677 120.000 119.300 0.039 0.000 2.422 62 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 62 C C 2.180 177.185 174.990 0.026 0.000 1.305 62 C CA 0.505 59.535 59.018 0.021 0.000 1.757 62 C CB -0.991 26.756 27.740 0.012 0.000 1.962 62 C HN 0.314 nan 8.230 nan 0.000 0.499 63 R N 0.360 120.907 120.500 0.078 0.000 2.335 63 R HA 0.272 4.612 4.340 -0.000 0.000 0.223 63 R C 1.464 177.744 176.300 -0.032 0.000 0.940 63 R CA 0.675 56.824 56.100 0.081 0.000 1.086 63 R CB -0.486 29.939 30.300 0.207 0.000 1.073 63 R HN 0.536 nan 8.270 nan 0.000 0.504 64 G N -0.916 107.851 108.800 -0.056 0.000 2.141 64 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 64 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 64 G C -0.099 174.613 174.900 -0.313 0.000 0.984 64 G CA -0.456 44.517 45.100 -0.212 0.000 0.660 64 G HN 0.226 nan 8.290 nan 0.000 0.525 65 F N 0.250 120.165 119.950 -0.058 0.000 2.399 65 F HA 0.791 5.318 4.527 -0.000 0.000 0.328 65 F C 0.861 176.651 175.800 -0.017 0.000 1.084 65 F CA -0.712 57.258 58.000 -0.050 0.000 1.053 65 F CB 1.387 40.367 39.000 -0.032 0.000 1.209 65 F HN 0.100 nan 8.300 nan 0.000 0.502 66 R N 1.047 121.672 120.500 0.208 0.000 2.686 66 R HA 0.624 4.964 4.340 -0.000 0.000 0.283 66 R C -1.794 174.623 176.300 0.195 0.000 0.978 66 R CA -0.790 55.403 56.100 0.155 0.000 0.897 66 R CB 1.941 32.305 30.300 0.107 0.000 1.192 66 R HN 0.523 nan 8.270 nan 0.000 0.457 67 V N 6.255 126.270 119.914 0.169 0.000 2.479 67 V HA 0.030 4.149 4.120 -0.000 0.000 0.281 67 V C 1.230 177.441 176.094 0.194 0.000 1.031 67 V CA 0.413 62.836 62.300 0.206 0.000 1.038 67 V CB 1.075 33.030 31.823 0.220 0.000 0.981 67 V HN 0.795 nan 8.190 nan 0.000 0.478 68 L N 3.409 124.759 121.223 0.212 0.000 2.316 68 L HA 0.254 4.594 4.340 -0.000 0.000 0.207 68 L C 0.988 177.935 176.870 0.128 0.000 1.070 68 L CA 0.764 55.706 54.840 0.171 0.000 0.820 68 L CB 0.497 42.678 42.059 0.202 0.000 0.992 68 L HN 0.690 nan 8.230 nan 0.000 0.466 69 S N -0.593 115.186 115.700 0.132 0.000 2.547 69 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 69 S C -1.314 173.305 174.600 0.032 0.000 1.150 69 S CA -0.591 57.649 58.200 0.067 0.000 0.850 69 S CB 1.883 65.100 63.200 0.030 0.000 1.118 69 S HN 0.085 nan 8.310 nan 0.000 0.461 70 M N 3.368 122.925 119.600 -0.071 0.000 2.393 70 M HA 0.615 5.095 4.480 -0.000 0.000 0.299 70 M C -1.410 174.730 176.300 -0.267 0.000 1.103 70 M CA -0.086 55.034 55.300 -0.299 0.000 0.910 70 M CB 1.995 34.359 32.600 -0.394 0.000 1.659 70 M HN 0.727 nan 8.290 nan 0.000 0.445 71 T N 2.394 116.751 114.554 -0.328 0.000 2.853 71 T HA 0.772 5.121 4.350 -0.000 0.000 0.311 71 T C -0.870 173.688 174.700 -0.236 0.000 1.307 71 T CA -0.343 61.624 62.100 -0.222 0.000 1.019 71 T CB 1.817 70.602 68.868 -0.138 0.000 1.264 71 T HN 0.906 nan 8.240 nan 0.000 0.497 72 G N 0.504 109.205 108.800 -0.165 0.000 2.417 72 G HA2 0.685 4.644 3.960 -0.000 0.000 0.334 72 G HA3 0.685 4.644 3.960 -0.000 0.000 0.334 72 G C -1.258 173.586 174.900 -0.093 0.000 1.150 72 G CA -0.557 44.462 45.100 -0.136 0.000 0.923 72 G HN 0.993 nan 8.290 nan 0.000 0.485 73 V N 1.845 121.715 119.914 -0.075 0.000 2.697 73 V HA 0.632 4.752 4.120 -0.000 0.000 0.296 73 V C 0.693 176.763 176.094 -0.039 0.000 1.140 73 V CA 1.190 63.458 62.300 -0.053 0.000 0.921 73 V CB 0.950 32.742 31.823 -0.051 0.000 1.036 73 V HN 2.435 nan 8.190 nan 0.000 0.438 74 G N 6.208 114.989 108.800 -0.031 0.000 2.591 74 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.298 74 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.298 74 G C 0.297 175.185 174.900 -0.021 0.000 1.195 74 G CA 0.741 45.828 45.100 -0.022 0.000 0.989 74 G HN 1.019 nan 8.290 nan 0.000 0.551 75 Q N 1.393 121.184 119.800 -0.014 0.000 2.189 75 Q HA 0.303 4.642 4.340 -0.000 0.000 0.221 75 Q C 0.122 176.118 176.000 -0.007 0.000 0.848 75 Q CA 0.473 56.270 55.803 -0.010 0.000 1.007 75 Q CB 0.615 29.351 28.738 -0.003 0.000 1.116 75 Q HN 0.501 nan 8.270 nan 0.000 0.481 76 T N 1.155 115.698 114.554 -0.018 0.000 2.779 76 T HA 0.379 4.729 4.350 -0.000 0.000 0.280 76 T C -0.708 173.955 174.700 -0.062 0.000 0.987 76 T CA -0.479 61.612 62.100 -0.015 0.000 0.966 76 T CB 1.311 70.177 68.868 -0.003 0.000 0.933 76 T HN 0.018 nan 8.240 nan 0.000 0.442 77 L N 5.440 126.620 121.223 -0.073 0.000 2.264 77 L HA 0.648 4.988 4.340 -0.000 0.000 0.289 77 L C -0.873 175.828 176.870 -0.281 0.000 1.044 77 L CA -0.356 54.337 54.840 -0.245 0.000 0.807 77 L CB 0.890 42.795 42.059 -0.256 0.000 1.192 77 L HN 0.433 nan 8.230 nan 0.000 0.425 78 V N 4.792 124.469 119.914 -0.395 0.000 2.540 78 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 78 V C -0.784 175.120 176.094 -0.315 0.000 1.035 78 V CA -0.785 61.393 62.300 -0.203 0.000 0.873 78 V CB 1.885 33.658 31.823 -0.084 0.000 0.992 78 V HN 0.661 nan 8.190 nan 0.000 0.428 79 W N 2.628 123.941 121.300 0.022 0.000 2.529 79 W HA 0.482 5.142 4.660 -0.000 0.000 0.321 79 W C -0.405 176.139 176.519 0.040 0.000 1.047 79 W CA -0.695 56.668 57.345 0.030 0.000 1.216 79 W CB 1.955 31.432 29.460 0.028 0.000 1.357 79 W HN 0.582 nan 8.180 nan 0.000 0.489 80 C N 6.252 125.701 119.300 0.249 0.000 2.251 80 C HA 0.690 5.150 4.460 -0.000 0.000 0.323 80 C C -0.262 174.893 174.990 0.275 0.000 1.241 80 C CA -0.280 58.864 59.018 0.210 0.000 1.601 80 C CB -1.256 26.560 27.740 0.126 0.000 2.251 80 C HN 0.497 nan 8.230 nan 0.000 0.488 81 L N 5.228 126.623 121.223 0.287 0.000 2.334 81 L HA 0.614 4.953 4.340 -0.000 0.000 0.272 81 L C -0.137 177.003 176.870 0.450 0.000 1.020 81 L CA -0.237 54.791 54.840 0.314 0.000 0.812 81 L CB 1.316 43.492 42.059 0.195 0.000 1.264 81 L HN 0.709 nan 8.230 nan 0.000 0.439 82 H N 0.756 119.991 119.070 0.275 0.000 2.600 82 H HA 0.446 5.002 4.556 -0.000 0.000 0.357 82 H C -0.285 175.077 175.328 0.056 0.000 1.106 82 H CA -0.665 55.433 56.048 0.082 0.000 1.193 82 H CB 1.770 31.502 29.762 -0.050 0.000 1.594 82 H HN 0.592 nan 8.280 nan 0.000 0.526 83 K N 2.291 122.289 120.400 -0.671 0.000 3.134 83 K HA 0.310 4.630 4.320 -0.000 0.000 0.164 83 K C -0.486 175.658 176.600 -0.761 0.000 1.133 83 K CA 0.125 55.914 56.287 -0.829 0.000 1.402 83 K CB 0.330 32.209 32.500 -1.036 0.000 1.945 83 K HN 0.617 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.819 120.200 -0.635 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.170 56.400 -0.383 0.000 0.976 84 E CB 0.000 29.543 29.700 -0.262 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440