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_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 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 P HA 0.050 nan 4.420 nan 0.000 0.224 2 P C -0.270 177.023 177.300 -0.012 0.000 1.157 2 P CA 1.111 64.146 63.100 -0.107 0.000 0.799 2 P CB 0.391 32.000 31.700 -0.153 0.000 0.809 3 Y N -0.203 120.268 120.300 0.285 0.000 2.387 3 Y HA 0.514 5.064 4.550 -0.001 0.000 0.330 3 Y C 0.317 176.328 175.900 0.185 0.000 1.133 3 Y CA -1.084 57.181 58.100 0.274 0.000 1.152 3 Y CB 1.445 40.022 38.460 0.195 0.000 1.215 3 Y HN -0.228 nan 8.280 nan 0.000 0.466 4 L N 3.248 124.661 121.223 0.316 0.000 2.434 4 L HA 0.656 4.995 4.340 -0.001 0.000 0.260 4 L C -1.842 175.092 176.870 0.107 0.000 0.983 4 L CA -0.663 54.228 54.840 0.086 0.000 0.820 4 L CB 2.072 43.989 42.059 -0.236 0.000 1.361 4 L HN 0.532 nan 8.230 nan 0.000 0.410 5 L N 5.508 126.775 121.223 0.074 0.000 2.409 5 L HA 0.682 5.021 4.340 -0.001 0.000 0.272 5 L C -0.635 176.296 176.870 0.101 0.000 0.980 5 L CA -0.594 54.306 54.840 0.101 0.000 0.826 5 L CB 1.837 43.946 42.059 0.084 0.000 1.268 5 L HN 0.631 nan 8.230 nan 0.000 0.407 6 I N 0.450 121.117 120.570 0.162 0.000 3.002 6 I HA 0.961 5.130 4.170 -0.001 0.000 0.310 6 I C -0.367 175.931 176.117 0.301 0.000 1.087 6 I CA -0.468 60.937 61.300 0.175 0.000 1.017 6 I CB 2.460 40.518 38.000 0.097 0.000 1.226 6 I HN 0.645 nan 8.210 nan 0.000 0.443 7 S N 1.424 117.291 115.700 0.278 0.000 2.587 7 S HA 0.717 5.186 4.470 -0.001 0.000 0.269 7 S C -0.838 173.923 174.600 0.269 0.000 1.154 7 S CA -0.510 57.879 58.200 0.315 0.000 0.824 7 S CB 1.833 65.133 63.200 0.167 0.000 1.118 7 S HN 1.060 nan 8.310 nan 0.000 0.462 8 T N 0.051 114.769 114.554 0.273 0.000 2.841 8 T HA 0.664 5.013 4.350 -0.001 0.000 0.296 8 T C -1.900 172.874 174.700 0.123 0.000 1.166 8 T CA -0.417 61.800 62.100 0.195 0.000 1.007 8 T CB 1.965 70.975 68.868 0.237 0.000 1.253 8 T HN 0.768 nan 8.240 nan 0.000 0.511 9 Q N 1.044 120.896 119.800 0.086 0.000 2.451 9 Q HA 0.606 4.945 4.340 -0.001 0.000 0.281 9 Q C 0.614 176.640 176.000 0.042 0.000 1.099 9 Q CA -0.841 54.993 55.803 0.051 0.000 0.806 9 Q CB 2.546 31.305 28.738 0.035 0.000 1.419 9 Q HN 0.796 nan 8.270 nan 0.000 0.427 10 I N -1.484 119.102 120.570 0.027 0.000 4.352 10 I HA -0.429 3.740 4.170 -0.001 0.000 0.074 10 I C 0.218 176.352 176.117 0.029 0.000 0.580 10 I CA 1.643 62.956 61.300 0.022 0.000 1.060 10 I CB -0.664 37.346 38.000 0.017 0.000 0.947 10 I HN 0.549 nan 8.210 nan 0.000 0.174 11 R N 0.510 121.035 120.500 0.043 0.000 2.673 11 R HA 0.505 4.845 4.340 -0.001 0.000 0.281 11 R C 0.387 176.735 176.300 0.080 0.000 0.991 11 R CA -0.324 55.807 56.100 0.051 0.000 0.896 11 R CB 1.676 32.000 30.300 0.040 0.000 1.201 11 R HN 0.421 nan 8.270 nan 0.000 0.457 12 M N 0.280 119.938 119.600 0.097 0.000 2.435 12 M HA 0.106 4.585 4.480 -0.001 0.000 0.265 12 M C 0.771 177.132 176.300 0.102 0.000 1.104 12 M CA 1.065 56.453 55.300 0.147 0.000 1.140 12 M CB 0.118 32.835 32.600 0.195 0.000 1.372 12 M HN 0.282 nan 8.290 nan 0.000 0.456 13 E N 1.703 121.945 120.200 0.070 0.000 2.512 13 E HA 0.145 4.495 4.350 -0.001 0.000 0.195 13 E C 0.294 176.916 176.600 0.036 0.000 1.083 13 E CA 0.171 56.599 56.400 0.047 0.000 0.873 13 E CB -0.041 29.682 29.700 0.038 0.000 0.897 13 E HN 0.413 nan 8.360 nan 0.000 0.514 14 V N -0.763 119.177 119.914 0.044 0.000 3.120 14 V HA 0.635 4.754 4.120 -0.001 0.000 0.303 14 V C -0.039 176.083 176.094 0.045 0.000 1.238 14 V CA -0.286 62.036 62.300 0.036 0.000 1.008 14 V CB 1.957 33.799 31.823 0.031 0.000 1.064 14 V HN 0.170 nan 8.190 nan 0.000 0.434 15 G N 3.387 112.213 108.800 0.042 0.000 2.509 15 G HA2 0.625 4.584 3.960 -0.001 0.000 0.269 15 G HA3 0.625 4.584 3.960 -0.001 0.000 0.269 15 G C -2.400 172.529 174.900 0.049 0.000 1.416 15 G CA -0.882 44.251 45.100 0.055 0.000 1.052 15 G HN 0.738 nan 8.290 nan 0.000 0.542 16 P HA 0.265 nan 4.420 nan 0.000 0.273 16 P C -0.753 176.607 177.300 0.101 0.000 1.250 16 P CA 0.076 63.230 63.100 0.091 0.000 0.793 16 P CB 0.913 32.654 31.700 0.067 0.000 1.011 17 T N 1.900 116.533 114.554 0.131 0.000 2.841 17 T HA 0.375 4.725 4.350 -0.001 0.000 0.285 17 T C 0.137 174.932 174.700 0.159 0.000 0.991 17 T CA -0.498 61.674 62.100 0.120 0.000 0.966 17 T CB 0.618 69.523 68.868 0.061 0.000 0.962 17 T HN 0.226 nan 8.240 nan 0.000 0.438 18 M N 3.802 123.500 119.600 0.162 0.000 2.162 18 M HA 0.212 4.692 4.480 -0.001 0.000 0.356 18 M C 1.216 177.606 176.300 0.149 0.000 1.303 18 M CA -0.281 55.129 55.300 0.184 0.000 1.116 18 M CB 0.731 33.432 32.600 0.168 0.000 1.632 18 M HN 0.588 nan 8.290 nan 0.000 0.469 19 V N 0.381 120.385 119.914 0.150 0.000 3.556 19 V HA 0.667 4.787 4.120 -0.001 0.000 0.287 19 V C 0.528 176.670 176.094 0.080 0.000 1.422 19 V CA 0.436 62.782 62.300 0.077 0.000 1.038 19 V CB 0.311 32.145 31.823 0.018 0.000 0.850 19 V HN 0.882 nan 8.190 nan 0.000 0.437 20 G N 0.499 109.411 108.800 0.187 0.000 2.523 20 G HA2 0.499 4.458 3.960 -0.001 0.000 0.291 20 G HA3 0.499 4.458 3.960 -0.001 0.000 0.291 20 G C -1.947 173.158 174.900 0.341 0.000 1.450 20 G CA 0.006 45.236 45.100 0.216 0.000 0.790 20 G HN 0.301 nan 8.290 nan 0.000 0.496 21 D N -1.009 119.565 120.400 0.291 0.000 2.588 21 D HA 0.268 4.907 4.640 -0.001 0.000 0.268 21 D C 0.843 177.312 176.300 0.282 0.000 1.176 21 D CA -0.547 53.604 54.000 0.253 0.000 1.080 21 D CB 1.986 42.873 40.800 0.144 0.000 1.186 21 D HN 0.484 nan 8.370 nan 0.000 0.619 22 E N -1.028 119.236 120.200 0.107 0.000 2.160 22 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 22 E C 0.661 177.214 176.600 -0.079 0.000 0.991 22 E CA 1.042 57.419 56.400 -0.039 0.000 0.810 22 E CB 0.032 29.609 29.700 -0.205 0.000 0.742 22 E HN 0.360 nan 8.360 nan 0.000 0.466 23 H N -0.042 119.130 119.070 0.170 0.000 2.605 23 H HA 0.282 4.838 4.556 -0.001 0.000 0.308 23 H C -0.219 175.171 175.328 0.104 0.000 1.080 23 H CA -0.118 56.002 56.048 0.119 0.000 1.119 23 H CB 0.201 30.016 29.762 0.089 0.000 1.479 23 H HN -0.060 nan 8.280 nan 0.000 0.537 24 S N 0.914 116.727 115.700 0.189 0.000 2.617 24 S HA -0.012 4.458 4.470 -0.001 0.000 0.269 24 S C 0.456 175.049 174.600 -0.011 0.000 1.292 24 S CA -0.704 57.535 58.200 0.064 0.000 1.010 24 S CB 1.549 64.729 63.200 -0.033 0.000 0.944 24 S HN 0.378 nan 8.310 nan 0.000 0.536 25 D N 1.805 122.185 120.400 -0.033 0.000 2.389 25 D HA 0.069 4.709 4.640 -0.001 0.000 0.263 25 D C -1.707 174.521 176.300 -0.120 0.000 1.255 25 D CA -1.506 52.472 54.000 -0.037 0.000 0.914 25 D CB 0.962 41.760 40.800 -0.003 0.000 1.116 25 D HN 0.080 nan 8.370 nan 0.000 0.502 26 P HA -0.134 nan 4.420 nan 0.000 0.218 26 P C 0.892 178.131 177.300 -0.102 0.000 1.148 26 P CA 1.115 64.151 63.100 -0.107 0.000 0.822 26 P CB 0.337 32.024 31.700 -0.022 0.000 0.784 27 E N -0.782 119.380 120.200 -0.063 0.000 2.028 27 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 27 E C 1.920 178.483 176.600 -0.061 0.000 0.988 27 E CA 0.783 57.155 56.400 -0.047 0.000 0.799 27 E CB -0.850 28.837 29.700 -0.022 0.000 0.755 27 E HN 0.107 nan 8.360 nan 0.000 0.447 28 L N 1.038 122.225 121.223 -0.062 0.000 2.042 28 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 28 L C 2.180 178.974 176.870 -0.127 0.000 1.076 28 L CA 1.687 56.490 54.840 -0.062 0.000 0.749 28 L CB -0.347 41.688 42.059 -0.039 0.000 0.893 28 L HN 0.131 nan 8.230 nan 0.000 0.432 29 M N -0.990 118.477 119.600 -0.221 0.000 2.108 29 M HA -0.254 4.225 4.480 -0.001 0.000 0.261 29 M C 2.316 178.516 176.300 -0.168 0.000 1.066 29 M CA 1.737 56.854 55.300 -0.305 0.000 1.107 29 M CB -1.385 30.802 32.600 -0.690 0.000 1.356 29 M HN 0.496 nan 8.290 nan 0.000 0.406 30 Q N 0.148 119.875 119.800 -0.122 0.000 2.084 30 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 30 Q C 2.005 177.972 176.000 -0.053 0.000 0.978 30 Q CA 1.440 57.203 55.803 -0.066 0.000 0.844 30 Q CB 0.045 28.756 28.738 -0.045 0.000 0.898 30 Q HN 0.587 nan 8.270 nan 0.000 0.426 31 Q N -0.119 119.649 119.800 -0.053 0.000 2.135 31 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 31 Q C 1.945 177.920 176.000 -0.042 0.000 0.981 31 Q CA 1.111 56.892 55.803 -0.038 0.000 0.856 31 Q CB 0.023 28.745 28.738 -0.026 0.000 0.902 31 Q HN 0.423 nan 8.270 nan 0.000 0.425 32 L N -0.929 120.259 121.223 -0.059 0.000 2.492 32 L HA 0.111 4.450 4.340 -0.001 0.000 0.223 32 L C 1.046 177.884 176.870 -0.052 0.000 1.132 32 L CA 0.351 55.156 54.840 -0.058 0.000 0.850 32 L CB -0.079 41.935 42.059 -0.076 0.000 0.966 32 L HN 0.389 nan 8.230 nan 0.000 0.454 33 G N 0.788 109.556 108.800 -0.053 0.000 2.198 33 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.257 33 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.257 33 G C 0.264 175.123 174.900 -0.068 0.000 1.042 33 G CA 0.100 45.170 45.100 -0.049 0.000 0.791 33 G HN 0.482 nan 8.290 nan 0.000 0.502 34 A N -0.034 122.745 122.820 -0.068 0.000 2.363 34 A HA 0.793 5.112 4.320 -0.001 0.000 0.270 34 A C 0.841 178.381 177.584 -0.072 0.000 1.121 34 A CA 0.683 52.674 52.037 -0.077 0.000 0.800 34 A CB 0.668 19.662 19.000 -0.011 0.000 1.052 34 A HN 0.976 nan 8.150 nan 0.000 0.493 35 S N 0.912 116.411 115.700 -0.335 0.000 2.672 35 S HA 0.506 4.976 4.470 -0.001 0.000 0.276 35 S C 0.090 174.537 174.600 -0.255 0.000 1.207 35 S CA -0.612 57.377 58.200 -0.351 0.000 1.002 35 S CB 1.109 63.936 63.200 -0.621 0.000 0.998 35 S HN 0.724 nan 8.310 nan 0.000 0.542 36 K N 0.791 121.101 120.400 -0.151 0.000 2.328 36 K HA 0.646 4.965 4.320 -0.001 0.000 0.246 36 K C -0.800 175.802 176.600 0.004 0.000 0.955 36 K CA -0.821 55.327 56.287 -0.232 0.000 0.817 36 K CB 1.140 33.379 32.500 -0.436 0.000 1.208 36 K HN 0.843 nan 8.250 nan 0.000 0.432 37 R N 1.331 121.867 120.500 0.061 0.000 2.741 37 R HA 0.350 4.690 4.340 -0.001 0.000 0.276 37 R C -1.837 174.424 176.300 -0.064 0.000 1.028 37 R CA -1.141 55.008 56.100 0.081 0.000 0.865 37 R CB 1.126 31.497 30.300 0.120 0.000 1.268 37 R HN 0.563 nan 8.270 nan 0.000 0.475 38 R N 2.138 122.489 120.500 -0.248 0.000 2.468 38 R HA 0.323 4.663 4.340 -0.001 0.000 0.302 38 R C -1.119 174.948 176.300 -0.388 0.000 1.041 38 R CA -0.619 55.153 56.100 -0.547 0.000 0.899 38 R CB 1.943 31.651 30.300 -0.988 0.000 1.167 38 R HN 0.463 nan 8.270 nan 0.000 0.483 39 V N 5.498 125.185 119.914 -0.379 0.000 2.673 39 V HA -0.017 4.102 4.120 -0.001 0.000 0.303 39 V C 1.227 177.160 176.094 -0.269 0.000 1.046 39 V CA -0.039 62.096 62.300 -0.276 0.000 1.126 39 V CB 0.816 32.490 31.823 -0.247 0.000 0.934 39 V HN 0.750 nan 8.190 nan 0.000 0.487 40 L N 4.796 125.908 121.223 -0.185 0.000 2.615 40 L HA 0.178 4.517 4.340 -0.001 0.000 0.284 40 L C 1.419 178.202 176.870 -0.146 0.000 1.237 40 L CA 1.528 56.279 54.840 -0.150 0.000 0.905 40 L CB 0.002 41.999 42.059 -0.103 0.000 1.149 40 L HN 1.070 nan 8.230 nan 0.000 0.499 41 G N 2.914 111.633 108.800 -0.136 0.000 2.268 41 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.240 41 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.240 41 G C 0.327 175.152 174.900 -0.125 0.000 1.010 41 G CA 0.233 45.269 45.100 -0.105 0.000 0.618 41 G HN 0.686 nan 8.290 nan 0.000 0.516 42 N N 0.833 119.394 118.700 -0.232 0.000 2.524 42 N HA 0.406 5.146 4.740 -0.001 0.000 0.283 42 N C 0.415 175.741 175.510 -0.307 0.000 1.142 42 N CA 0.163 53.022 53.050 -0.318 0.000 0.984 42 N CB 0.308 38.327 38.487 -0.782 0.000 1.155 42 N HN 0.624 nan 8.380 nan 0.000 0.467 43 N N 1.393 120.045 118.700 -0.080 0.000 2.558 43 N HA 0.174 4.913 4.740 -0.001 0.000 0.281 43 N C -1.270 174.320 175.510 0.133 0.000 1.219 43 N CA -0.471 52.584 53.050 0.009 0.000 0.942 43 N CB -0.124 38.423 38.487 0.101 0.000 1.241 43 N HN 0.367 nan 8.380 nan 0.000 0.511 44 F N -3.338 116.527 119.950 -0.140 0.000 2.744 44 F HA 0.468 4.994 4.527 -0.000 0.000 0.311 44 F C -1.856 173.825 175.800 -0.198 0.000 1.144 44 F CA -1.715 56.231 58.000 -0.089 0.000 0.938 44 F CB 0.626 39.613 39.000 -0.021 0.000 1.292 44 F HN -0.255 nan 8.300 nan 0.000 0.444 45 Y N 1.090 121.426 120.300 0.061 0.000 2.376 45 Y HA 0.559 5.109 4.550 -0.001 0.000 0.325 45 Y C 0.002 175.936 175.900 0.057 0.000 1.199 45 Y CA -0.543 57.518 58.100 -0.064 0.000 1.206 45 Y CB 1.588 39.965 38.460 -0.139 0.000 1.229 45 Y HN 0.699 nan 8.280 nan 0.000 0.480 46 E N 1.059 121.328 120.200 0.115 0.000 2.314 46 E HA 0.387 4.737 4.350 -0.001 0.000 0.272 46 E C -2.151 174.486 176.600 0.062 0.000 0.884 46 E CA -0.980 55.518 56.400 0.164 0.000 0.753 46 E CB 1.627 31.471 29.700 0.239 0.000 1.213 46 E HN 0.579 nan 8.360 nan 0.000 0.432 47 Y N 1.971 122.381 120.300 0.184 0.000 2.328 47 Y HA 0.317 4.867 4.550 -0.001 0.000 0.337 47 Y C -0.504 175.490 175.900 0.156 0.000 1.008 47 Y CA -0.521 57.645 58.100 0.110 0.000 1.129 47 Y CB 1.048 39.533 38.460 0.041 0.000 1.185 47 Y HN 0.534 nan 8.280 nan 0.000 0.476 48 Y N 0.393 120.798 120.300 0.175 0.000 2.633 48 Y HA 0.913 5.463 4.550 -0.001 0.000 0.339 48 Y C -1.762 174.191 175.900 0.089 0.000 1.045 48 Y CA -1.621 56.546 58.100 0.112 0.000 1.098 48 Y CB 1.093 39.597 38.460 0.073 0.000 1.296 48 Y HN 0.275 nan 8.280 nan 0.000 0.494 49 V N 1.275 121.316 119.914 0.210 0.000 2.971 49 V HA 0.227 4.346 4.120 -0.001 0.000 0.309 49 V C -0.608 175.595 176.094 0.181 0.000 1.130 49 V CA -0.941 61.412 62.300 0.089 0.000 0.964 49 V CB 2.238 34.079 31.823 0.030 0.000 1.029 49 V HN 0.897 nan 8.190 nan 0.000 0.427 50 N N 1.372 120.151 118.700 0.132 0.000 2.461 50 N HA 0.058 4.797 4.740 -0.001 0.000 0.188 50 N C 0.103 175.652 175.510 0.065 0.000 1.134 50 N CA 0.240 53.362 53.050 0.119 0.000 0.878 50 N CB 0.067 38.616 38.487 0.102 0.000 0.972 50 N HN 0.627 nan 8.380 nan 0.000 0.456 51 D N 0.634 121.059 120.400 0.042 0.000 2.344 51 D HA 0.181 4.821 4.640 -0.001 0.000 0.244 51 D C -2.300 174.004 176.300 0.007 0.000 1.134 51 D CA -1.253 52.755 54.000 0.013 0.000 0.930 51 D CB 0.585 41.380 40.800 -0.010 0.000 1.175 51 D HN -0.003 nan 8.370 nan 0.000 0.437 52 P HA 0.094 nan 4.420 nan 0.000 0.275 52 P C -1.698 175.559 177.300 -0.072 0.000 1.228 52 P CA -1.042 62.049 63.100 -0.015 0.000 0.786 52 P CB 0.396 32.090 31.700 -0.011 0.000 0.927 53 P HA -0.216 nan 4.420 nan 0.000 0.217 53 P C 1.452 178.519 177.300 -0.390 0.000 1.148 53 P CA 1.612 64.526 63.100 -0.309 0.000 0.828 53 P CB 0.168 31.592 31.700 -0.461 0.000 0.783 54 R N -0.504 119.846 120.500 -0.250 0.000 2.096 54 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 54 R C 2.290 178.496 176.300 -0.155 0.000 1.127 54 R CA 1.112 57.091 56.100 -0.202 0.000 0.968 54 R CB -0.408 29.835 30.300 -0.094 0.000 0.861 54 R HN 0.093 nan 8.270 nan 0.000 0.440 55 I N 0.484 120.985 120.570 -0.115 0.000 2.202 55 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 55 I C 2.343 178.399 176.117 -0.101 0.000 1.091 55 I CA 1.039 62.289 61.300 -0.083 0.000 1.368 55 I CB -0.928 37.039 38.000 -0.054 0.000 1.058 55 I HN 0.015 nan 8.210 nan 0.000 0.410 56 V N 0.934 120.770 119.914 -0.130 0.000 2.490 56 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 56 V C 2.555 178.551 176.094 -0.163 0.000 1.061 56 V CA 1.238 63.458 62.300 -0.135 0.000 1.064 56 V CB -0.544 31.194 31.823 -0.143 0.000 0.670 56 V HN 0.336 nan 8.190 nan 0.000 0.461 57 L N -0.418 120.671 121.223 -0.224 0.000 2.093 57 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 57 L C 2.349 179.155 176.870 -0.107 0.000 1.085 57 L CA 1.321 56.035 54.840 -0.211 0.000 0.755 57 L CB -0.587 41.288 42.059 -0.307 0.000 0.904 57 L HN 0.338 nan 8.230 nan 0.000 0.435 58 D N 0.278 120.624 120.400 -0.090 0.000 2.084 58 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 58 D C 2.168 178.450 176.300 -0.029 0.000 0.985 58 D CA 1.117 55.089 54.000 -0.047 0.000 0.826 58 D CB -0.038 40.736 40.800 -0.042 0.000 0.978 58 D HN 0.211 nan 8.370 nan 0.000 0.456 59 K N 0.117 120.493 120.400 -0.039 0.000 2.074 59 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 59 K C 2.006 178.607 176.600 0.001 0.000 1.048 59 K CA 0.615 56.888 56.287 -0.023 0.000 0.926 59 K CB -0.159 32.318 32.500 -0.038 0.000 0.713 59 K HN 0.036 nan 8.250 nan 0.000 0.444 60 L N 1.462 122.676 121.223 -0.014 0.000 2.131 60 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 60 L C 2.297 179.261 176.870 0.157 0.000 1.092 60 L CA 1.625 56.489 54.840 0.041 0.000 0.759 60 L CB -0.615 41.399 42.059 -0.075 0.000 0.903 60 L HN 0.243 nan 8.230 nan 0.000 0.435 61 E N -1.497 118.750 120.200 0.077 0.000 2.150 61 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 61 E C 2.285 178.915 176.600 0.051 0.000 0.985 61 E CA 1.256 57.699 56.400 0.073 0.000 0.814 61 E CB -0.050 29.669 29.700 0.032 0.000 0.752 61 E HN 0.518 nan 8.360 nan 0.000 0.466 62 C N 0.661 119.984 119.300 0.039 0.000 2.419 62 C HA 0.021 4.480 4.460 -0.001 0.000 0.281 62 C C 2.187 177.192 174.990 0.025 0.000 1.336 62 C CA 0.487 59.518 59.018 0.020 0.000 1.770 62 C CB -0.990 26.757 27.740 0.012 0.000 1.929 62 C HN 0.316 nan 8.230 nan 0.000 0.509 63 R N 0.334 120.880 120.500 0.077 0.000 2.356 63 R HA 0.271 4.610 4.340 -0.001 0.000 0.234 63 R C 1.487 177.764 176.300 -0.038 0.000 0.929 63 R CA 0.695 56.842 56.100 0.079 0.000 1.084 63 R CB -0.439 29.986 30.300 0.208 0.000 1.105 63 R HN 0.533 nan 8.270 nan 0.000 0.515 64 G N -0.937 107.830 108.800 -0.056 0.000 2.157 64 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.239 64 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.239 64 G C -0.099 174.619 174.900 -0.304 0.000 0.982 64 G CA -0.478 44.495 45.100 -0.211 0.000 0.650 64 G HN 0.221 nan 8.290 nan 0.000 0.527 65 F N 0.434 120.349 119.950 -0.059 0.000 2.397 65 F HA 0.774 5.301 4.527 -0.001 0.000 0.331 65 F C 0.862 176.652 175.800 -0.018 0.000 1.090 65 F CA -0.697 57.273 58.000 -0.050 0.000 1.065 65 F CB 1.365 40.347 39.000 -0.030 0.000 1.184 65 F HN 0.096 nan 8.300 nan 0.000 0.499 66 R N 1.271 121.895 120.500 0.206 0.000 2.686 66 R HA 0.633 4.973 4.340 -0.001 0.000 0.286 66 R C -1.736 174.680 176.300 0.193 0.000 0.969 66 R CA -0.791 55.400 56.100 0.153 0.000 0.898 66 R CB 1.906 32.268 30.300 0.104 0.000 1.183 66 R HN 0.530 nan 8.270 nan 0.000 0.456 67 V N 6.306 126.320 119.914 0.168 0.000 2.479 67 V HA 0.032 4.152 4.120 -0.001 0.000 0.281 67 V C 1.204 177.413 176.094 0.193 0.000 1.031 67 V CA 0.399 62.822 62.300 0.205 0.000 1.038 67 V CB 1.106 33.061 31.823 0.221 0.000 0.981 67 V HN 0.799 nan 8.190 nan 0.000 0.478 68 L N 3.393 124.742 121.223 0.210 0.000 2.316 68 L HA 0.266 4.606 4.340 -0.001 0.000 0.207 68 L C 0.965 177.910 176.870 0.126 0.000 1.070 68 L CA 0.728 55.670 54.840 0.169 0.000 0.820 68 L CB 0.522 42.700 42.059 0.199 0.000 0.992 68 L HN 0.682 nan 8.230 nan 0.000 0.466 69 S N -0.471 115.307 115.700 0.130 0.000 2.537 69 S HA 0.556 5.026 4.470 -0.001 0.000 0.271 69 S C -1.304 173.312 174.600 0.027 0.000 1.148 69 S CA -0.581 57.658 58.200 0.064 0.000 0.868 69 S CB 1.874 65.090 63.200 0.027 0.000 1.115 69 S HN 0.088 nan 8.310 nan 0.000 0.461 70 M N 3.509 123.064 119.600 -0.075 0.000 2.327 70 M HA 0.620 5.100 4.480 -0.001 0.000 0.298 70 M C -1.372 174.765 176.300 -0.272 0.000 1.065 70 M CA -0.079 55.037 55.300 -0.307 0.000 0.916 70 M CB 1.969 34.331 32.600 -0.397 0.000 1.630 70 M HN 0.721 nan 8.290 nan 0.000 0.442 71 T N 2.358 116.712 114.554 -0.332 0.000 2.843 71 T HA 0.790 5.140 4.350 -0.001 0.000 0.302 71 T C -0.890 173.665 174.700 -0.242 0.000 1.232 71 T CA -0.338 61.627 62.100 -0.225 0.000 1.009 71 T CB 1.871 70.654 68.868 -0.141 0.000 1.254 71 T HN 0.910 nan 8.240 nan 0.000 0.504 72 G N 0.372 109.072 108.800 -0.167 0.000 2.417 72 G HA2 0.686 4.646 3.960 -0.001 0.000 0.334 72 G HA3 0.686 4.646 3.960 -0.001 0.000 0.334 72 G C -1.329 173.514 174.900 -0.096 0.000 1.150 72 G CA -0.564 44.453 45.100 -0.139 0.000 0.923 72 G HN 0.963 nan 8.290 nan 0.000 0.485 73 V N 1.817 121.685 119.914 -0.077 0.000 2.697 73 V HA 0.640 4.760 4.120 -0.001 0.000 0.296 73 V C 0.694 176.764 176.094 -0.040 0.000 1.140 73 V CA 1.202 63.469 62.300 -0.055 0.000 0.921 73 V CB 0.913 32.704 31.823 -0.054 0.000 1.036 73 V HN 2.429 nan 8.190 nan 0.000 0.438 74 G N 6.221 115.002 108.800 -0.032 0.000 2.591 74 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.298 74 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.298 74 G C 0.275 175.161 174.900 -0.022 0.000 1.195 74 G CA 0.704 45.790 45.100 -0.022 0.000 0.989 74 G HN 0.993 nan 8.290 nan 0.000 0.551 75 Q N 1.381 121.172 119.800 -0.015 0.000 2.201 75 Q HA 0.307 4.646 4.340 -0.001 0.000 0.236 75 Q C 0.099 176.094 176.000 -0.009 0.000 0.857 75 Q CA 0.445 56.242 55.803 -0.011 0.000 1.025 75 Q CB 0.629 29.365 28.738 -0.003 0.000 1.124 75 Q HN 0.487 nan 8.270 nan 0.000 0.473 76 T N 1.142 115.684 114.554 -0.020 0.000 2.792 76 T HA 0.387 4.736 4.350 -0.001 0.000 0.280 76 T C -0.763 173.898 174.700 -0.064 0.000 0.990 76 T CA -0.474 61.615 62.100 -0.018 0.000 0.960 76 T CB 1.329 70.193 68.868 -0.007 0.000 0.939 76 T HN 0.028 nan 8.240 nan 0.000 0.439 77 L N 5.334 126.511 121.223 -0.076 0.000 2.275 77 L HA 0.686 5.025 4.340 -0.001 0.000 0.288 77 L C -0.907 175.788 176.870 -0.292 0.000 1.046 77 L CA -0.365 54.326 54.840 -0.247 0.000 0.805 77 L CB 0.992 42.898 42.059 -0.255 0.000 1.193 77 L HN 0.433 nan 8.230 nan 0.000 0.426 78 V N 4.658 124.321 119.914 -0.418 0.000 2.656 78 V HA 0.483 4.602 4.120 -0.001 0.000 0.307 78 V C -0.860 175.017 176.094 -0.361 0.000 1.051 78 V CA -0.780 61.381 62.300 -0.231 0.000 0.893 78 V CB 2.001 33.768 31.823 -0.094 0.000 0.999 78 V HN 0.664 nan 8.190 nan 0.000 0.426 79 W N 2.530 123.842 121.300 0.019 0.000 2.573 79 W HA 0.492 5.152 4.660 -0.001 0.000 0.326 79 W C -0.408 176.133 176.519 0.037 0.000 1.049 79 W CA -0.694 56.668 57.345 0.028 0.000 1.220 79 W CB 1.945 31.420 29.460 0.026 0.000 1.373 79 W HN 0.594 nan 8.180 nan 0.000 0.507 80 C N 6.210 125.655 119.300 0.241 0.000 2.271 80 C HA 0.698 5.157 4.460 -0.001 0.000 0.323 80 C C -0.364 174.789 174.990 0.271 0.000 1.245 80 C CA -0.292 58.847 59.018 0.203 0.000 1.548 80 C CB -1.271 26.540 27.740 0.118 0.000 2.214 80 C HN 0.487 nan 8.230 nan 0.000 0.477 81 L N 5.416 126.809 121.223 0.283 0.000 2.334 81 L HA 0.588 4.927 4.340 -0.001 0.000 0.273 81 L C -0.132 177.008 176.870 0.450 0.000 1.013 81 L CA -0.212 54.815 54.840 0.311 0.000 0.816 81 L CB 1.311 43.483 42.059 0.188 0.000 1.278 81 L HN 0.704 nan 8.230 nan 0.000 0.431 82 H N 1.218 120.453 119.070 0.275 0.000 2.589 82 H HA 0.436 4.991 4.556 -0.001 0.000 0.351 82 H C -0.167 175.195 175.328 0.058 0.000 1.074 82 H CA -0.624 55.474 56.048 0.084 0.000 1.203 82 H CB 1.680 31.405 29.762 -0.060 0.000 1.558 82 H HN 0.609 nan 8.280 nan 0.000 0.522 83 K N 2.511 122.546 120.400 -0.608 0.000 2.780 83 K HA 0.268 4.587 4.320 -0.001 0.000 0.169 83 K C -0.453 175.692 176.600 -0.757 0.000 1.121 83 K CA 0.228 56.029 56.287 -0.810 0.000 1.272 83 K CB 0.310 32.180 32.500 -1.050 0.000 1.772 83 K HN 0.623 nan 8.250 nan 0.000 0.475 84 E N 0.000 119.816 120.200 -0.640 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 84 E CA 0.000 56.162 56.400 -0.397 0.000 0.976 84 E CB 0.000 29.537 29.700 -0.272 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440