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_Q 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 0.078 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 P HA 0.041 nan 4.420 nan 0.000 0.224 2 P C -0.258 177.019 177.300 -0.038 0.000 1.157 2 P CA 1.154 64.179 63.100 -0.125 0.000 0.799 2 P CB 0.369 31.971 31.700 -0.165 0.000 0.809 3 Y N -0.217 120.252 120.300 0.281 0.000 2.387 3 Y HA 0.506 5.056 4.550 -0.000 0.000 0.330 3 Y C 0.326 176.348 175.900 0.202 0.000 1.133 3 Y CA -1.067 57.201 58.100 0.279 0.000 1.152 3 Y CB 1.398 39.975 38.460 0.196 0.000 1.215 3 Y HN -0.224 nan 8.280 nan 0.000 0.466 4 L N 3.364 124.789 121.223 0.338 0.000 2.434 4 L HA 0.643 4.983 4.340 -0.000 0.000 0.260 4 L C -1.811 175.131 176.870 0.119 0.000 0.983 4 L CA -0.653 54.252 54.840 0.109 0.000 0.820 4 L CB 2.028 43.965 42.059 -0.204 0.000 1.361 4 L HN 0.531 nan 8.230 nan 0.000 0.410 5 L N 5.649 126.921 121.223 0.082 0.000 2.381 5 L HA 0.681 5.021 4.340 -0.000 0.000 0.274 5 L C -0.651 176.280 176.870 0.102 0.000 0.988 5 L CA -0.606 54.297 54.840 0.105 0.000 0.824 5 L CB 1.824 43.937 42.059 0.090 0.000 1.263 5 L HN 0.626 nan 8.230 nan 0.000 0.410 6 I N 0.586 121.251 120.570 0.159 0.000 2.892 6 I HA 0.949 5.119 4.170 -0.000 0.000 0.306 6 I C -0.350 175.947 176.117 0.299 0.000 1.078 6 I CA -0.375 61.027 61.300 0.170 0.000 1.032 6 I CB 2.456 40.508 38.000 0.087 0.000 1.229 6 I HN 0.641 nan 8.210 nan 0.000 0.435 7 S N 1.907 117.769 115.700 0.270 0.000 2.615 7 S HA 0.768 5.237 4.470 -0.000 0.000 0.269 7 S C -0.786 173.976 174.600 0.270 0.000 1.161 7 S CA -0.543 57.846 58.200 0.316 0.000 0.817 7 S CB 1.881 65.185 63.200 0.173 0.000 1.131 7 S HN 1.039 nan 8.310 nan 0.000 0.467 8 T N -0.081 114.637 114.554 0.273 0.000 2.816 8 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 8 T C -1.978 172.798 174.700 0.127 0.000 1.230 8 T CA -0.433 61.784 62.100 0.196 0.000 1.007 8 T CB 1.958 70.966 68.868 0.234 0.000 1.289 8 T HN 0.758 nan 8.240 nan 0.000 0.508 9 Q N 1.352 121.205 119.800 0.088 0.000 2.433 9 Q HA 0.629 4.969 4.340 -0.000 0.000 0.279 9 Q C 0.642 176.668 176.000 0.044 0.000 1.105 9 Q CA -0.848 54.987 55.803 0.054 0.000 0.815 9 Q CB 2.545 31.305 28.738 0.037 0.000 1.403 9 Q HN 0.799 nan 8.270 nan 0.000 0.435 10 I N -1.606 118.981 120.570 0.029 0.000 4.473 10 I HA -0.425 3.745 4.170 -0.000 0.000 0.062 10 I C 0.217 176.353 176.117 0.031 0.000 0.603 10 I CA 1.600 62.914 61.300 0.023 0.000 0.966 10 I CB -0.702 37.309 38.000 0.019 0.000 0.870 10 I HN 0.544 nan 8.210 nan 0.000 0.168 11 R N 0.763 121.289 120.500 0.044 0.000 2.673 11 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 11 R C 0.433 176.782 176.300 0.082 0.000 0.991 11 R CA -0.352 55.780 56.100 0.053 0.000 0.896 11 R CB 1.668 31.992 30.300 0.041 0.000 1.201 11 R HN 0.454 nan 8.270 nan 0.000 0.457 12 M N 0.383 120.042 119.600 0.099 0.000 2.476 12 M HA 0.093 4.572 4.480 -0.000 0.000 0.262 12 M C 0.774 177.136 176.300 0.104 0.000 1.111 12 M CA 1.110 56.500 55.300 0.150 0.000 1.127 12 M CB 0.106 32.825 32.600 0.198 0.000 1.376 12 M HN 0.286 nan 8.290 nan 0.000 0.465 13 E N 1.664 121.906 120.200 0.070 0.000 2.512 13 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 13 E C 0.322 176.943 176.600 0.036 0.000 1.083 13 E CA 0.165 56.593 56.400 0.047 0.000 0.873 13 E CB -0.020 29.703 29.700 0.038 0.000 0.897 13 E HN 0.414 nan 8.360 nan 0.000 0.514 14 V N -0.799 119.140 119.914 0.043 0.000 3.178 14 V HA 0.644 4.763 4.120 -0.000 0.000 0.302 14 V C -0.103 176.018 176.094 0.045 0.000 1.262 14 V CA -0.285 62.036 62.300 0.036 0.000 1.030 14 V CB 1.958 33.800 31.823 0.031 0.000 1.074 14 V HN 0.175 nan 8.190 nan 0.000 0.438 15 G N 2.902 111.727 108.800 0.042 0.000 2.543 15 G HA2 0.654 4.614 3.960 -0.000 0.000 0.267 15 G HA3 0.654 4.614 3.960 -0.000 0.000 0.267 15 G C -2.449 172.481 174.900 0.050 0.000 1.406 15 G CA -0.946 44.186 45.100 0.055 0.000 1.048 15 G HN 0.727 nan 8.290 nan 0.000 0.548 16 P HA 0.266 nan 4.420 nan 0.000 0.273 16 P C -0.736 176.625 177.300 0.102 0.000 1.250 16 P CA 0.094 63.250 63.100 0.093 0.000 0.793 16 P CB 0.867 32.615 31.700 0.079 0.000 1.011 17 T N 1.851 116.483 114.554 0.129 0.000 2.841 17 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 17 T C 0.111 174.904 174.700 0.156 0.000 0.991 17 T CA -0.484 61.686 62.100 0.118 0.000 0.966 17 T CB 0.605 69.507 68.868 0.056 0.000 0.962 17 T HN 0.225 nan 8.240 nan 0.000 0.438 18 M N 3.785 123.482 119.600 0.161 0.000 2.162 18 M HA 0.220 4.700 4.480 -0.000 0.000 0.356 18 M C 1.173 177.561 176.300 0.147 0.000 1.303 18 M CA -0.241 55.169 55.300 0.183 0.000 1.116 18 M CB 0.792 33.494 32.600 0.170 0.000 1.632 18 M HN 0.582 nan 8.290 nan 0.000 0.469 19 V N 0.286 120.289 119.914 0.148 0.000 3.502 19 V HA 0.666 4.786 4.120 -0.000 0.000 0.288 19 V C 0.496 176.638 176.094 0.080 0.000 1.461 19 V CA 0.366 62.712 62.300 0.075 0.000 1.029 19 V CB 0.304 32.135 31.823 0.015 0.000 0.843 19 V HN 0.886 nan 8.190 nan 0.000 0.438 20 G N 0.467 109.380 108.800 0.187 0.000 2.523 20 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 20 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 20 G C -2.035 173.068 174.900 0.338 0.000 1.450 20 G CA 0.016 45.246 45.100 0.216 0.000 0.790 20 G HN 0.306 nan 8.290 nan 0.000 0.496 21 D N -1.104 119.473 120.400 0.296 0.000 2.592 21 D HA 0.280 4.920 4.640 -0.000 0.000 0.259 21 D C 0.797 177.264 176.300 0.279 0.000 1.144 21 D CA -0.573 53.582 54.000 0.258 0.000 1.080 21 D CB 2.148 43.040 40.800 0.152 0.000 1.225 21 D HN 0.480 nan 8.370 nan 0.000 0.619 22 E N -0.995 119.269 120.200 0.106 0.000 2.160 22 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 22 E C 0.621 177.173 176.600 -0.081 0.000 0.991 22 E CA 1.105 57.480 56.400 -0.041 0.000 0.810 22 E CB 0.025 29.598 29.700 -0.212 0.000 0.742 22 E HN 0.360 nan 8.360 nan 0.000 0.466 23 H N -0.075 119.098 119.070 0.171 0.000 2.605 23 H HA 0.284 4.840 4.556 -0.000 0.000 0.308 23 H C -0.211 175.178 175.328 0.102 0.000 1.080 23 H CA -0.122 55.998 56.048 0.119 0.000 1.119 23 H CB 0.193 30.010 29.762 0.091 0.000 1.479 23 H HN -0.063 nan 8.280 nan 0.000 0.537 24 S N 0.917 116.727 115.700 0.183 0.000 2.617 24 S HA -0.010 4.460 4.470 -0.000 0.000 0.269 24 S C 0.456 175.048 174.600 -0.013 0.000 1.292 24 S CA -0.693 57.543 58.200 0.061 0.000 1.010 24 S CB 1.530 64.705 63.200 -0.040 0.000 0.944 24 S HN 0.383 nan 8.310 nan 0.000 0.536 25 D N 1.758 122.138 120.400 -0.033 0.000 2.412 25 D HA 0.076 4.716 4.640 -0.000 0.000 0.257 25 D C -1.722 174.505 176.300 -0.121 0.000 1.217 25 D CA -1.522 52.456 54.000 -0.037 0.000 0.897 25 D CB 0.995 41.794 40.800 -0.001 0.000 1.132 25 D HN 0.080 nan 8.370 nan 0.000 0.493 26 P HA -0.132 nan 4.420 nan 0.000 0.216 26 P C 0.891 178.129 177.300 -0.103 0.000 1.150 26 P CA 1.121 64.155 63.100 -0.110 0.000 0.837 26 P CB 0.335 32.020 31.700 -0.026 0.000 0.786 27 E N -0.780 119.382 120.200 -0.063 0.000 2.028 27 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 27 E C 1.925 178.489 176.600 -0.061 0.000 0.988 27 E CA 0.791 57.163 56.400 -0.047 0.000 0.799 27 E CB -0.841 28.845 29.700 -0.023 0.000 0.755 27 E HN 0.114 nan 8.360 nan 0.000 0.447 28 L N 1.001 122.187 121.223 -0.061 0.000 2.042 28 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 28 L C 2.180 178.974 176.870 -0.128 0.000 1.076 28 L CA 1.657 56.460 54.840 -0.061 0.000 0.749 28 L CB -0.313 41.726 42.059 -0.034 0.000 0.893 28 L HN 0.122 nan 8.230 nan 0.000 0.432 29 M N -0.993 118.474 119.600 -0.221 0.000 2.117 29 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 29 M C 2.312 178.511 176.300 -0.170 0.000 1.065 29 M CA 1.701 56.818 55.300 -0.305 0.000 1.114 29 M CB -1.367 30.817 32.600 -0.694 0.000 1.361 29 M HN 0.494 nan 8.290 nan 0.000 0.408 30 Q N 0.214 119.939 119.800 -0.124 0.000 2.084 30 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 30 Q C 1.984 177.951 176.000 -0.055 0.000 0.978 30 Q CA 1.436 57.199 55.803 -0.067 0.000 0.844 30 Q CB 0.040 28.750 28.738 -0.046 0.000 0.898 30 Q HN 0.586 nan 8.270 nan 0.000 0.426 31 Q N -0.175 119.592 119.800 -0.055 0.000 2.170 31 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 31 Q C 1.860 177.833 176.000 -0.044 0.000 0.976 31 Q CA 0.973 56.752 55.803 -0.039 0.000 0.858 31 Q CB 0.074 28.797 28.738 -0.027 0.000 0.907 31 Q HN 0.420 nan 8.270 nan 0.000 0.433 32 L N -0.972 120.214 121.223 -0.062 0.000 2.558 32 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 32 L C 0.973 177.809 176.870 -0.056 0.000 1.128 32 L CA 0.265 55.068 54.840 -0.062 0.000 0.868 32 L CB 0.010 42.021 42.059 -0.080 0.000 1.006 32 L HN 0.349 nan 8.230 nan 0.000 0.454 33 G N 1.029 109.796 108.800 -0.055 0.000 2.225 33 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 33 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 33 G C 0.245 175.102 174.900 -0.071 0.000 1.060 33 G CA 0.143 45.212 45.100 -0.051 0.000 0.833 33 G HN 0.475 nan 8.290 nan 0.000 0.498 34 A N -0.133 122.645 122.820 -0.070 0.000 2.331 34 A HA 0.821 5.141 4.320 -0.000 0.000 0.283 34 A C 0.779 178.317 177.584 -0.077 0.000 1.142 34 A CA 0.595 52.583 52.037 -0.080 0.000 0.812 34 A CB 0.793 19.789 19.000 -0.006 0.000 1.074 34 A HN 0.996 nan 8.150 nan 0.000 0.497 35 S N 0.728 116.224 115.700 -0.340 0.000 2.687 35 S HA 0.529 4.999 4.470 -0.000 0.000 0.283 35 S C -0.002 174.433 174.600 -0.274 0.000 1.170 35 S CA -0.656 57.331 58.200 -0.356 0.000 1.008 35 S CB 1.243 64.071 63.200 -0.621 0.000 1.026 35 S HN 0.716 nan 8.310 nan 0.000 0.541 36 K N 1.006 121.312 120.400 -0.157 0.000 2.259 36 K HA 0.647 4.967 4.320 -0.000 0.000 0.249 36 K C -0.718 175.883 176.600 0.000 0.000 0.942 36 K CA -0.809 55.328 56.287 -0.250 0.000 0.816 36 K CB 1.059 33.287 32.500 -0.454 0.000 1.155 36 K HN 0.839 nan 8.250 nan 0.000 0.428 37 R N 1.457 121.991 120.500 0.057 0.000 2.741 37 R HA 0.350 4.690 4.340 -0.000 0.000 0.276 37 R C -1.826 174.432 176.300 -0.070 0.000 1.028 37 R CA -1.134 55.013 56.100 0.077 0.000 0.865 37 R CB 1.146 31.510 30.300 0.107 0.000 1.268 37 R HN 0.573 nan 8.270 nan 0.000 0.475 38 R N 2.227 122.575 120.500 -0.253 0.000 2.467 38 R HA 0.321 4.661 4.340 -0.000 0.000 0.299 38 R C -1.070 174.993 176.300 -0.393 0.000 1.120 38 R CA -0.615 55.151 56.100 -0.556 0.000 0.940 38 R CB 1.900 31.593 30.300 -1.010 0.000 1.161 38 R HN 0.466 nan 8.270 nan 0.000 0.506 39 V N 5.404 125.088 119.914 -0.384 0.000 2.673 39 V HA -0.024 4.096 4.120 -0.000 0.000 0.303 39 V C 1.227 177.161 176.094 -0.266 0.000 1.046 39 V CA -0.019 62.115 62.300 -0.278 0.000 1.126 39 V CB 0.798 32.471 31.823 -0.251 0.000 0.934 39 V HN 0.747 nan 8.190 nan 0.000 0.487 40 L N 4.603 125.716 121.223 -0.183 0.000 2.615 40 L HA 0.201 4.540 4.340 -0.000 0.000 0.284 40 L C 1.424 178.210 176.870 -0.141 0.000 1.237 40 L CA 1.497 56.249 54.840 -0.147 0.000 0.905 40 L CB 0.031 42.029 42.059 -0.101 0.000 1.149 40 L HN 1.071 nan 8.230 nan 0.000 0.499 41 G N 2.892 111.615 108.800 -0.129 0.000 2.268 41 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.240 41 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.240 41 G C 0.324 175.156 174.900 -0.112 0.000 1.010 41 G CA 0.231 45.273 45.100 -0.098 0.000 0.618 41 G HN 0.688 nan 8.290 nan 0.000 0.516 42 N N 0.847 119.419 118.700 -0.213 0.000 2.518 42 N HA 0.397 5.137 4.740 -0.000 0.000 0.283 42 N C 0.471 175.814 175.510 -0.278 0.000 1.119 42 N CA 0.163 53.042 53.050 -0.284 0.000 0.983 42 N CB 0.314 38.367 38.487 -0.723 0.000 1.139 42 N HN 0.623 nan 8.380 nan 0.000 0.465 43 N N 1.677 120.356 118.700 -0.035 0.000 2.575 43 N HA 0.150 4.889 4.740 -0.000 0.000 0.275 43 N C -1.227 174.374 175.510 0.151 0.000 1.202 43 N CA -0.450 52.618 53.050 0.031 0.000 0.945 43 N CB -0.146 38.407 38.487 0.109 0.000 1.247 43 N HN 0.364 nan 8.380 nan 0.000 0.510 44 F N -3.369 116.497 119.950 -0.140 0.000 2.703 44 F HA 0.472 4.999 4.527 -0.000 0.000 0.308 44 F C -1.796 173.887 175.800 -0.194 0.000 1.126 44 F CA -1.719 56.228 58.000 -0.089 0.000 0.959 44 F CB 0.646 39.633 39.000 -0.020 0.000 1.297 44 F HN -0.262 nan 8.300 nan 0.000 0.441 45 Y N 1.103 121.417 120.300 0.024 0.000 2.376 45 Y HA 0.557 5.106 4.550 -0.000 0.000 0.325 45 Y C 0.042 175.962 175.900 0.033 0.000 1.199 45 Y CA -0.577 57.468 58.100 -0.092 0.000 1.206 45 Y CB 1.533 39.905 38.460 -0.147 0.000 1.229 45 Y HN 0.704 nan 8.280 nan 0.000 0.480 46 E N 0.908 121.168 120.200 0.101 0.000 2.340 46 E HA 0.402 4.752 4.350 -0.000 0.000 0.273 46 E C -2.150 174.482 176.600 0.053 0.000 0.891 46 E CA -0.993 55.502 56.400 0.160 0.000 0.757 46 E CB 1.714 31.549 29.700 0.225 0.000 1.231 46 E HN 0.577 nan 8.360 nan 0.000 0.439 47 Y N 1.700 122.108 120.300 0.180 0.000 2.328 47 Y HA 0.336 4.886 4.550 -0.000 0.000 0.337 47 Y C -0.535 175.456 175.900 0.151 0.000 1.008 47 Y CA -0.518 57.646 58.100 0.106 0.000 1.129 47 Y CB 1.162 39.644 38.460 0.036 0.000 1.185 47 Y HN 0.534 nan 8.280 nan 0.000 0.476 48 Y N 0.297 120.699 120.300 0.170 0.000 2.633 48 Y HA 0.915 5.465 4.550 -0.000 0.000 0.339 48 Y C -1.790 174.163 175.900 0.088 0.000 1.045 48 Y CA -1.607 56.558 58.100 0.108 0.000 1.098 48 Y CB 1.104 39.605 38.460 0.069 0.000 1.296 48 Y HN 0.289 nan 8.280 nan 0.000 0.494 49 V N 1.220 121.239 119.914 0.175 0.000 2.971 49 V HA 0.233 4.353 4.120 -0.000 0.000 0.309 49 V C -0.610 175.585 176.094 0.167 0.000 1.130 49 V CA -0.925 61.414 62.300 0.065 0.000 0.964 49 V CB 2.265 34.099 31.823 0.019 0.000 1.029 49 V HN 0.901 nan 8.190 nan 0.000 0.427 50 N N 1.268 120.041 118.700 0.121 0.000 2.467 50 N HA 0.058 4.798 4.740 -0.000 0.000 0.184 50 N C 0.146 175.693 175.510 0.063 0.000 1.106 50 N CA 0.245 53.364 53.050 0.116 0.000 0.892 50 N CB 0.081 38.627 38.487 0.099 0.000 0.969 50 N HN 0.633 nan 8.380 nan 0.000 0.454 51 D N 0.714 121.137 120.400 0.038 0.000 2.344 51 D HA 0.171 4.811 4.640 -0.000 0.000 0.244 51 D C -2.301 174.002 176.300 0.004 0.000 1.134 51 D CA -1.196 52.810 54.000 0.010 0.000 0.930 51 D CB 0.503 41.296 40.800 -0.013 0.000 1.175 51 D HN -0.002 nan 8.370 nan 0.000 0.437 52 P HA 0.089 nan 4.420 nan 0.000 0.275 52 P C -1.708 175.547 177.300 -0.076 0.000 1.228 52 P CA -1.030 62.059 63.100 -0.018 0.000 0.786 52 P CB 0.387 32.079 31.700 -0.014 0.000 0.927 53 P HA -0.214 nan 4.420 nan 0.000 0.217 53 P C 1.467 178.532 177.300 -0.393 0.000 1.148 53 P CA 1.611 64.525 63.100 -0.311 0.000 0.828 53 P CB 0.161 31.581 31.700 -0.466 0.000 0.783 54 R N -0.472 119.871 120.500 -0.261 0.000 2.096 54 R HA -0.102 4.237 4.340 -0.000 0.000 0.235 54 R C 2.292 178.497 176.300 -0.159 0.000 1.127 54 R CA 1.167 57.142 56.100 -0.208 0.000 0.968 54 R CB -0.425 29.817 30.300 -0.097 0.000 0.861 54 R HN 0.102 nan 8.270 nan 0.000 0.440 55 I N 0.431 120.930 120.570 -0.119 0.000 2.252 55 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 55 I C 2.317 178.372 176.117 -0.104 0.000 1.102 55 I CA 1.024 62.272 61.300 -0.087 0.000 1.385 55 I CB -0.858 37.108 38.000 -0.057 0.000 1.064 55 I HN 0.021 nan 8.210 nan 0.000 0.414 56 V N 0.921 120.754 119.914 -0.135 0.000 2.490 56 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 56 V C 2.537 178.531 176.094 -0.167 0.000 1.061 56 V CA 1.182 63.398 62.300 -0.140 0.000 1.064 56 V CB -0.488 31.247 31.823 -0.146 0.000 0.670 56 V HN 0.333 nan 8.190 nan 0.000 0.461 57 L N -0.428 120.660 121.223 -0.225 0.000 2.093 57 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 57 L C 2.340 179.145 176.870 -0.108 0.000 1.085 57 L CA 1.321 56.034 54.840 -0.211 0.000 0.755 57 L CB -0.584 41.293 42.059 -0.303 0.000 0.904 57 L HN 0.337 nan 8.230 nan 0.000 0.435 58 D N 0.262 120.607 120.400 -0.091 0.000 2.097 58 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 58 D C 2.167 178.448 176.300 -0.031 0.000 0.984 58 D CA 1.107 55.078 54.000 -0.049 0.000 0.826 58 D CB -0.012 40.762 40.800 -0.044 0.000 0.973 58 D HN 0.242 nan 8.370 nan 0.000 0.460 59 K N 0.137 120.511 120.400 -0.042 0.000 2.063 59 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 59 K C 2.011 178.610 176.600 -0.003 0.000 1.048 59 K CA 0.514 56.785 56.287 -0.026 0.000 0.928 59 K CB -0.120 32.356 32.500 -0.041 0.000 0.713 59 K HN 0.027 nan 8.250 nan 0.000 0.442 60 L N 1.610 122.820 121.223 -0.021 0.000 2.131 60 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 60 L C 2.314 179.274 176.870 0.150 0.000 1.092 60 L CA 1.649 56.506 54.840 0.027 0.000 0.759 60 L CB -0.626 41.378 42.059 -0.091 0.000 0.903 60 L HN 0.243 nan 8.230 nan 0.000 0.435 61 E N -1.494 118.752 120.200 0.076 0.000 2.106 61 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 61 E C 2.321 178.954 176.600 0.055 0.000 0.984 61 E CA 1.339 57.784 56.400 0.075 0.000 0.806 61 E CB -0.067 29.653 29.700 0.034 0.000 0.750 61 E HN 0.522 nan 8.360 nan 0.000 0.458 62 C N 0.659 119.983 119.300 0.041 0.000 2.422 62 C HA -0.015 4.444 4.460 -0.000 0.000 0.279 62 C C 2.226 177.234 174.990 0.030 0.000 1.305 62 C CA 0.602 59.634 59.018 0.023 0.000 1.757 62 C CB -1.000 26.748 27.740 0.013 0.000 1.962 62 C HN 0.325 nan 8.230 nan 0.000 0.499 63 R N 0.309 120.858 120.500 0.083 0.000 2.335 63 R HA 0.265 4.605 4.340 -0.000 0.000 0.223 63 R C 1.477 177.765 176.300 -0.021 0.000 0.940 63 R CA 0.700 56.852 56.100 0.088 0.000 1.086 63 R CB -0.479 29.950 30.300 0.215 0.000 1.073 63 R HN 0.551 nan 8.270 nan 0.000 0.504 64 G N -0.969 107.806 108.800 -0.042 0.000 2.157 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 64 G C -0.093 174.640 174.900 -0.278 0.000 0.982 64 G CA -0.470 44.515 45.100 -0.192 0.000 0.650 64 G HN 0.222 nan 8.290 nan 0.000 0.527 65 F N 0.400 120.315 119.950 -0.058 0.000 2.397 65 F HA 0.777 5.304 4.527 -0.000 0.000 0.331 65 F C 0.881 176.671 175.800 -0.016 0.000 1.090 65 F CA -0.665 57.305 58.000 -0.050 0.000 1.065 65 F CB 1.321 40.304 39.000 -0.029 0.000 1.184 65 F HN 0.102 nan 8.300 nan 0.000 0.499 66 R N 1.078 121.701 120.500 0.205 0.000 2.750 66 R HA 0.645 4.984 4.340 -0.000 0.000 0.281 66 R C -1.755 174.662 176.300 0.196 0.000 0.972 66 R CA -0.807 55.386 56.100 0.154 0.000 0.912 66 R CB 1.926 32.290 30.300 0.107 0.000 1.187 66 R HN 0.521 nan 8.270 nan 0.000 0.464 67 V N 6.199 126.214 119.914 0.169 0.000 2.479 67 V HA 0.043 4.163 4.120 -0.000 0.000 0.281 67 V C 1.207 177.417 176.094 0.194 0.000 1.031 67 V CA 0.346 62.769 62.300 0.206 0.000 1.038 67 V CB 1.112 33.068 31.823 0.221 0.000 0.981 67 V HN 0.792 nan 8.190 nan 0.000 0.478 68 L N 3.369 124.718 121.223 0.210 0.000 2.316 68 L HA 0.254 4.594 4.340 -0.000 0.000 0.207 68 L C 0.989 177.934 176.870 0.125 0.000 1.070 68 L CA 0.768 55.709 54.840 0.168 0.000 0.820 68 L CB 0.454 42.631 42.059 0.197 0.000 0.992 68 L HN 0.678 nan 8.230 nan 0.000 0.466 69 S N -0.564 115.213 115.700 0.128 0.000 2.550 69 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 69 S C -1.287 173.327 174.600 0.024 0.000 1.145 69 S CA -0.580 57.657 58.200 0.062 0.000 0.852 69 S CB 1.896 65.112 63.200 0.027 0.000 1.119 69 S HN 0.088 nan 8.310 nan 0.000 0.465 70 M N 3.486 123.039 119.600 -0.079 0.000 2.327 70 M HA 0.610 5.090 4.480 -0.000 0.000 0.298 70 M C -1.336 174.797 176.300 -0.278 0.000 1.065 70 M CA -0.077 55.035 55.300 -0.313 0.000 0.916 70 M CB 1.960 34.325 32.600 -0.390 0.000 1.630 70 M HN 0.723 nan 8.290 nan 0.000 0.442 71 T N 2.429 116.781 114.554 -0.338 0.000 2.853 71 T HA 0.776 5.126 4.350 -0.000 0.000 0.311 71 T C -0.828 173.727 174.700 -0.242 0.000 1.307 71 T CA -0.343 61.620 62.100 -0.228 0.000 1.019 71 T CB 1.815 70.599 68.868 -0.140 0.000 1.264 71 T HN 0.899 nan 8.240 nan 0.000 0.497 72 G N 0.354 109.053 108.800 -0.168 0.000 2.410 72 G HA2 0.683 4.643 3.960 -0.000 0.000 0.330 72 G HA3 0.683 4.643 3.960 -0.000 0.000 0.330 72 G C -1.234 173.609 174.900 -0.095 0.000 1.142 72 G CA -0.561 44.457 45.100 -0.137 0.000 0.902 72 G HN 1.031 nan 8.290 nan 0.000 0.491 73 V N 1.588 121.457 119.914 -0.075 0.000 2.719 73 V HA 0.615 4.735 4.120 -0.000 0.000 0.289 73 V C 0.632 176.703 176.094 -0.039 0.000 1.167 73 V CA 1.209 63.477 62.300 -0.054 0.000 0.929 73 V CB 0.846 32.638 31.823 -0.052 0.000 1.050 73 V HN 2.475 nan 8.190 nan 0.000 0.448 74 G N 6.238 115.019 108.800 -0.031 0.000 2.556 74 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.283 74 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.283 74 G C 0.270 175.157 174.900 -0.021 0.000 1.177 74 G CA 0.663 45.750 45.100 -0.022 0.000 0.978 74 G HN 0.994 nan 8.290 nan 0.000 0.554 75 Q N 1.354 121.145 119.800 -0.014 0.000 2.201 75 Q HA 0.291 4.631 4.340 -0.000 0.000 0.217 75 Q C 0.252 176.248 176.000 -0.007 0.000 0.860 75 Q CA 0.522 56.319 55.803 -0.009 0.000 0.984 75 Q CB 0.512 29.249 28.738 -0.002 0.000 1.095 75 Q HN 0.499 nan 8.270 nan 0.000 0.477 76 T N 1.166 115.709 114.554 -0.018 0.000 2.779 76 T HA 0.379 4.729 4.350 -0.000 0.000 0.280 76 T C -0.713 173.950 174.700 -0.061 0.000 0.987 76 T CA -0.477 61.614 62.100 -0.015 0.000 0.966 76 T CB 1.286 70.152 68.868 -0.004 0.000 0.933 76 T HN 0.013 nan 8.240 nan 0.000 0.442 77 L N 5.429 126.609 121.223 -0.071 0.000 2.264 77 L HA 0.655 4.994 4.340 -0.000 0.000 0.289 77 L C -0.871 175.829 176.870 -0.283 0.000 1.044 77 L CA -0.370 54.324 54.840 -0.242 0.000 0.807 77 L CB 0.904 42.814 42.059 -0.249 0.000 1.192 77 L HN 0.429 nan 8.230 nan 0.000 0.425 78 V N 4.808 124.484 119.914 -0.396 0.000 2.604 78 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 78 V C -0.823 175.072 176.094 -0.331 0.000 1.043 78 V CA -0.750 61.426 62.300 -0.206 0.000 0.888 78 V CB 2.013 33.784 31.823 -0.086 0.000 0.995 78 V HN 0.664 nan 8.190 nan 0.000 0.429 79 W N 2.569 123.881 121.300 0.021 0.000 2.587 79 W HA 0.476 5.135 4.660 -0.000 0.000 0.324 79 W C -0.465 176.077 176.519 0.039 0.000 1.040 79 W CA -0.701 56.661 57.345 0.029 0.000 1.222 79 W CB 1.942 31.419 29.460 0.027 0.000 1.381 79 W HN 0.583 nan 8.180 nan 0.000 0.483 80 C N 6.193 125.639 119.300 0.243 0.000 2.264 80 C HA 0.711 5.171 4.460 -0.000 0.000 0.324 80 C C -0.329 174.824 174.990 0.272 0.000 1.267 80 C CA -0.254 58.887 59.018 0.206 0.000 1.618 80 C CB -1.241 26.572 27.740 0.121 0.000 2.278 80 C HN 0.494 nan 8.230 nan 0.000 0.499 81 L N 5.425 126.820 121.223 0.288 0.000 2.334 81 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 81 L C -0.160 176.984 176.870 0.457 0.000 1.013 81 L CA -0.246 54.785 54.840 0.318 0.000 0.816 81 L CB 1.367 43.545 42.059 0.199 0.000 1.278 81 L HN 0.709 nan 8.230 nan 0.000 0.431 82 H N 1.081 120.316 119.070 0.274 0.000 2.600 82 H HA 0.448 5.004 4.556 -0.000 0.000 0.357 82 H C -0.229 175.123 175.328 0.041 0.000 1.106 82 H CA -0.642 55.452 56.048 0.076 0.000 1.193 82 H CB 1.757 31.487 29.762 -0.053 0.000 1.594 82 H HN 0.605 nan 8.280 nan 0.000 0.526 83 K N 2.389 122.396 120.400 -0.656 0.000 3.134 83 K HA 0.291 4.610 4.320 -0.000 0.000 0.164 83 K C -0.473 175.667 176.600 -0.767 0.000 1.133 83 K CA 0.166 55.960 56.287 -0.822 0.000 1.402 83 K CB 0.323 32.198 32.500 -1.042 0.000 1.945 83 K HN 0.621 nan 8.250 nan 0.000 0.482 84 E N 0.000 119.813 120.200 -0.646 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.161 56.400 -0.399 0.000 0.976 84 E CB 0.000 29.537 29.700 -0.271 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440