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 3mc3_1_A DATA FIRST_RESID 13 DATA SEQUENCE QXXXILIVVT HGPEDLDRTY APLFXASISA SXEYETSVFF XIXGPXLLDX DATA SEQUENCE XWQEEERXXG GNPFIHFFDX AXENGVXXYV XVQSLXDXCH XXEDDVVEGI DATA SEQUENCE ELVGGSTLID LTLEADRTLF F 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 176.018 176.000 0.030 0.000 1.003 13 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 13 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 18 L N 7.215 128.387 121.223 -0.085 0.000 2.329 18 L HA 0.731 5.071 4.340 -0.000 0.000 0.279 18 L C -1.061 175.719 176.870 -0.150 0.000 1.014 18 L CA -0.086 54.697 54.840 -0.095 0.000 0.814 18 L CB 1.527 43.498 42.059 -0.146 0.000 1.257 18 L HN 0.440 nan 8.230 nan 0.000 0.424 19 I N 5.289 125.803 120.570 -0.094 0.000 2.436 19 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 19 I C -0.941 175.119 176.117 -0.095 0.000 1.010 19 I CA -0.819 60.431 61.300 -0.083 0.000 1.098 19 I CB 2.086 40.104 38.000 0.029 0.000 1.266 19 I HN 0.240 nan 8.210 nan 0.000 0.434 20 V N 7.192 127.003 119.914 -0.171 0.000 2.370 20 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 20 V C -0.085 176.054 176.094 0.075 0.000 1.023 20 V CA -0.658 61.601 62.300 -0.069 0.000 0.857 20 V CB 1.779 33.485 31.823 -0.194 0.000 0.985 20 V HN 0.375 nan 8.190 nan 0.000 0.443 21 V N 4.652 124.581 119.914 0.025 0.000 2.384 21 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 21 V C 0.935 177.112 176.094 0.139 0.000 1.020 21 V CA 0.161 62.508 62.300 0.077 0.000 0.850 21 V CB 1.574 33.326 31.823 -0.119 0.000 0.987 21 V HN 1.039 nan 8.190 nan 0.000 0.436 22 T N -0.149 114.508 114.554 0.172 0.000 3.040 22 T HA 0.291 4.641 4.350 -0.000 0.000 0.266 22 T C 0.322 174.935 174.700 -0.144 0.000 1.005 22 T CA 0.074 62.195 62.100 0.034 0.000 0.906 22 T CB -0.125 68.735 68.868 -0.014 0.000 1.082 22 T HN 0.604 nan 8.240 nan 0.000 0.531 23 H N -0.041 119.059 119.070 0.049 0.000 2.573 23 H HA 0.762 5.318 4.556 -0.000 0.000 0.351 23 H C 0.771 176.053 175.328 -0.076 0.000 1.163 23 H CA -0.020 56.020 56.048 -0.014 0.000 1.205 23 H CB 1.699 31.451 29.762 -0.017 0.000 1.605 23 H HN 0.358 nan 8.280 nan 0.000 0.525 24 G N 0.361 109.144 108.800 -0.028 0.000 2.990 24 G HA2 0.209 4.169 3.960 -0.000 0.000 0.208 24 G HA3 0.209 4.169 3.960 -0.000 0.000 0.208 24 G C -1.688 173.056 174.900 -0.261 0.000 1.334 24 G CA -1.535 43.432 45.100 -0.221 0.000 1.024 24 G HN 0.419 nan 8.290 nan 0.000 0.574 25 P HA -0.041 nan 4.420 nan 0.000 0.225 25 P C 1.658 178.884 177.300 -0.124 0.000 1.148 25 P CA 1.120 64.029 63.100 -0.319 0.000 0.779 25 P CB 0.197 31.559 31.700 -0.565 0.000 0.780 26 E N -0.262 119.870 120.200 -0.113 0.000 2.265 26 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 26 E C 0.114 176.705 176.600 -0.015 0.000 0.996 26 E CA 1.357 57.732 56.400 -0.040 0.000 0.832 26 E CB -0.599 29.084 29.700 -0.028 0.000 0.756 26 E HN 0.136 nan 8.360 nan 0.000 0.491 27 D N -0.029 120.354 120.400 -0.029 0.000 2.849 27 D HA 0.132 4.772 4.640 -0.000 0.000 0.314 27 D C 0.459 176.675 176.300 -0.141 0.000 1.210 27 D CA -0.354 53.608 54.000 -0.063 0.000 0.756 27 D CB 0.219 40.994 40.800 -0.041 0.000 1.222 27 D HN -0.004 nan 8.370 nan 0.000 0.521 28 L N 0.889 122.034 121.223 -0.130 0.000 2.131 28 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 28 L C 1.493 177.972 176.870 -0.653 0.000 1.092 28 L CA 1.665 56.379 54.840 -0.210 0.000 0.759 28 L CB -0.025 42.063 42.059 0.049 0.000 0.903 28 L HN 0.160 nan 8.230 nan 0.000 0.435 29 D N -0.566 119.529 120.400 -0.509 0.000 2.221 29 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 29 D C 1.920 177.945 176.300 -0.458 0.000 0.982 29 D CA 0.988 54.648 54.000 -0.566 0.000 0.857 29 D CB -0.034 40.649 40.800 -0.195 0.000 0.934 29 D HN 0.362 nan 8.370 nan 0.000 0.475 30 R N -0.273 120.015 120.500 -0.355 0.000 2.334 30 R HA 0.054 4.394 4.340 -0.000 0.000 0.220 30 R C 1.551 177.757 176.300 -0.158 0.000 0.917 30 R CA 0.527 56.470 56.100 -0.262 0.000 1.073 30 R CB 0.309 30.352 30.300 -0.429 0.000 1.056 30 R HN 0.198 nan 8.270 nan 0.000 0.506 31 T N -3.440 111.008 114.554 -0.176 0.000 2.990 31 T HA 0.044 4.394 4.350 -0.000 0.000 0.250 31 T C 1.342 176.240 174.700 0.329 0.000 1.041 31 T CA 0.003 62.152 62.100 0.081 0.000 1.010 31 T CB -0.047 68.855 68.868 0.057 0.000 1.003 31 T HN -0.006 nan 8.240 nan 0.000 0.499 32 Y N 2.596 123.042 120.300 0.244 0.000 2.133 32 Y HA 0.379 4.929 4.550 -0.000 0.000 0.287 32 Y C 3.133 179.024 175.900 -0.015 0.000 1.134 32 Y CA -0.008 58.240 58.100 0.248 0.000 1.133 32 Y CB -1.558 37.046 38.460 0.241 0.000 0.987 32 Y HN 0.342 nan 8.280 nan 0.000 0.502 33 A N 1.035 123.868 122.820 0.022 0.000 1.873 33 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 33 A C 0.164 177.541 177.584 -0.346 0.000 1.193 33 A CA 2.096 54.018 52.037 -0.192 0.000 0.629 33 A CB -2.031 16.779 19.000 -0.317 0.000 0.826 33 A HN 0.344 nan 8.150 nan 0.000 0.447 34 P HA -0.130 nan 4.420 nan 0.000 0.216 34 P C 1.473 178.717 177.300 -0.094 0.000 1.150 34 P CA 0.833 63.683 63.100 -0.418 0.000 0.837 34 P CB -0.158 31.393 31.700 -0.249 0.000 0.786 35 L N -2.308 118.951 121.223 0.060 0.000 2.179 35 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 35 L C 1.733 178.662 176.870 0.099 0.000 1.096 35 L CA 0.750 55.676 54.840 0.143 0.000 0.779 35 L CB -1.343 40.886 42.059 0.284 0.000 0.922 35 L HN -0.015 nan 8.230 nan 0.000 0.443 39 S N 0.442 116.158 115.700 0.026 0.000 2.368 39 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 39 S C 1.817 176.415 174.600 -0.002 0.000 1.030 39 S CA 1.618 59.846 58.200 0.047 0.000 0.999 39 S CB -0.455 62.841 63.200 0.160 0.000 0.844 39 S HN 0.490 nan 8.310 nan 0.000 0.459 40 I N 0.708 121.212 120.570 -0.110 0.000 2.163 40 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 40 I C 2.667 178.768 176.117 -0.028 0.000 1.085 40 I CA 1.220 62.435 61.300 -0.141 0.000 1.347 40 I CB -0.507 37.300 38.000 -0.322 0.000 1.044 40 I HN 0.300 nan 8.210 nan 0.000 0.408 41 S N 0.563 116.264 115.700 0.001 0.000 2.359 41 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 41 S C 2.202 176.887 174.600 0.141 0.000 1.035 41 S CA 1.631 59.899 58.200 0.114 0.000 1.018 41 S CB -0.257 62.984 63.200 0.068 0.000 0.876 41 S HN 0.482 nan 8.310 nan 0.000 0.448 42 A N 0.881 123.742 122.820 0.068 0.000 1.902 42 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 42 A C 1.706 179.297 177.584 0.012 0.000 1.181 42 A CA 1.226 53.291 52.037 0.045 0.000 0.623 42 A CB -0.907 18.109 19.000 0.027 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 46 Y N 1.723 122.019 120.300 -0.008 0.000 2.308 46 Y HA 0.259 4.808 4.550 -0.000 0.000 0.329 46 Y C 1.128 177.028 175.900 -0.000 0.000 1.111 46 Y CA -0.614 57.483 58.100 -0.005 0.000 1.179 46 Y CB 0.761 39.215 38.460 -0.010 0.000 1.201 46 Y HN -0.070 nan 8.280 nan 0.000 0.483 47 E N 2.289 122.588 120.200 0.166 0.000 2.265 47 E HA 0.123 4.473 4.350 -0.000 0.000 0.272 47 E C -0.983 175.682 176.600 0.107 0.000 1.067 47 E CA 0.106 56.568 56.400 0.104 0.000 0.900 47 E CB 0.340 30.090 29.700 0.084 0.000 1.017 47 E HN 0.641 nan 8.360 nan 0.000 0.431 48 T N 3.294 117.902 114.554 0.091 0.000 2.824 48 T HA 0.380 4.730 4.350 -0.000 0.000 0.282 48 T C -0.888 173.867 174.700 0.092 0.000 0.993 48 T CA -0.675 61.473 62.100 0.080 0.000 0.967 48 T CB 1.697 70.607 68.868 0.071 0.000 0.960 48 T HN 0.255 nan 8.240 nan 0.000 0.441 49 S N 1.549 117.314 115.700 0.108 0.000 2.542 49 S HA 0.749 5.219 4.470 -0.000 0.000 0.293 49 S C -0.663 174.027 174.600 0.151 0.000 1.089 49 S CA -0.752 57.561 58.200 0.189 0.000 0.961 49 S CB 1.734 65.120 63.200 0.310 0.000 1.062 49 S HN 0.503 nan 8.310 nan 0.000 0.483 50 V N 2.648 122.677 119.914 0.192 0.000 2.540 50 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 50 V C -1.267 174.936 176.094 0.182 0.000 1.035 50 V CA -0.651 61.695 62.300 0.077 0.000 0.873 50 V CB 1.374 33.165 31.823 -0.054 0.000 0.992 50 V HN 0.846 nan 8.190 nan 0.000 0.428 51 F N 5.135 125.033 119.950 -0.086 0.000 2.427 51 F HA 0.741 5.268 4.527 0.000 0.000 0.348 51 F C -0.588 175.169 175.800 -0.071 0.000 1.125 51 F CA -0.725 57.297 58.000 0.036 0.000 0.989 51 F CB 0.848 39.841 39.000 -0.011 0.000 1.165 51 F HN 0.359 nan 8.300 nan 0.000 0.442 60 L N -0.011 121.041 121.223 -0.286 0.000 2.640 60 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 60 L C 0.665 177.482 176.870 -0.088 0.000 1.123 60 L CA -0.020 54.681 54.840 -0.231 0.000 0.900 60 L CB 0.011 41.877 42.059 -0.322 0.000 1.146 60 L HN 0.167 nan 8.230 nan 0.000 0.484 65 Q N 1.017 120.803 119.800 -0.023 0.000 2.084 65 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 65 Q C 1.541 177.403 176.000 -0.230 0.000 0.978 65 Q CA 2.293 57.963 55.803 -0.221 0.000 0.844 65 Q CB -0.245 28.456 28.738 -0.061 0.000 0.898 65 Q HN 0.498 nan 8.270 nan 0.000 0.426 66 E N 0.859 120.985 120.200 -0.124 0.000 2.049 66 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 66 E C 1.940 178.455 176.600 -0.142 0.000 1.007 66 E CA 1.323 57.663 56.400 -0.100 0.000 0.809 66 E CB -0.047 29.622 29.700 -0.051 0.000 0.749 66 E HN 0.383 nan 8.360 nan 0.000 0.450 67 E N 0.498 120.595 120.200 -0.171 0.000 2.058 67 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 67 E C 2.125 178.575 176.600 -0.250 0.000 0.997 67 E CA 1.073 57.364 56.400 -0.183 0.000 0.801 67 E CB 0.019 29.622 29.700 -0.163 0.000 0.746 67 E HN 0.186 nan 8.360 nan 0.000 0.450 68 E N 0.816 120.758 120.200 -0.430 0.000 2.106 68 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 68 E C 0.962 177.410 176.600 -0.253 0.000 0.984 68 E CA 0.591 56.736 56.400 -0.424 0.000 0.806 68 E CB -0.085 29.159 29.700 -0.760 0.000 0.750 68 E HN 0.204 nan 8.360 nan 0.000 0.458 73 G N -0.506 108.235 108.800 -0.099 0.000 2.162 73 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 73 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 73 G C 0.344 175.183 174.900 -0.103 0.000 0.976 73 G CA 0.653 45.688 45.100 -0.107 0.000 0.655 73 G HN 1.194 nan 8.290 nan 0.000 0.533 74 N N 0.843 119.492 118.700 -0.086 0.000 2.420 74 N HA 0.395 5.135 4.740 -0.000 0.000 0.249 74 N C -1.057 174.414 175.510 -0.066 0.000 1.033 74 N CA -1.739 51.297 53.050 -0.024 0.000 0.944 74 N CB 1.603 40.088 38.487 -0.004 0.000 1.113 74 N HN 0.006 nan 8.380 nan 0.000 0.502 75 P HA -0.047 nan 4.420 nan 0.000 0.221 75 P C 1.150 178.432 177.300 -0.031 0.000 1.150 75 P CA 0.587 63.448 63.100 -0.399 0.000 0.800 75 P CB 0.029 31.147 31.700 -0.970 0.000 0.787 76 F N 0.561 120.644 119.950 0.222 0.000 2.102 76 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 76 F C 1.870 177.880 175.800 0.350 0.000 1.105 76 F CA 1.443 59.747 58.000 0.507 0.000 1.239 76 F CB -0.665 38.696 39.000 0.602 0.000 0.991 76 F HN -0.256 nan 8.300 nan 0.000 0.474 77 I N 0.352 120.998 120.570 0.127 0.000 2.226 77 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 77 I C 2.449 178.536 176.117 -0.050 0.000 1.100 77 I CA 1.970 63.258 61.300 -0.020 0.000 1.374 77 I CB -1.792 36.199 38.000 -0.015 0.000 1.057 77 I HN 0.317 nan 8.210 nan 0.000 0.413 78 H N 1.088 120.029 119.070 -0.214 0.000 2.290 78 H HA -0.204 4.352 4.556 0.000 0.000 0.298 78 H C 2.032 177.173 175.328 -0.311 0.000 1.087 78 H CA 2.147 57.986 56.048 -0.348 0.000 1.291 78 H CB -0.286 29.103 29.762 -0.621 0.000 1.369 78 H HN 0.140 nan 8.280 nan 0.000 0.492 79 F N -0.883 118.998 119.950 -0.116 0.000 2.259 79 F HA -0.020 4.507 4.527 0.000 0.000 0.298 79 F C 2.257 177.979 175.800 -0.130 0.000 1.088 79 F CA 0.763 58.687 58.000 -0.126 0.000 1.358 79 F CB -0.948 38.076 39.000 0.040 0.000 1.040 79 F HN 0.206 nan 8.300 nan 0.000 0.505 80 F N 1.068 120.866 119.950 -0.253 0.000 2.069 80 F HA -0.181 4.346 4.527 0.000 0.000 0.298 80 F C 1.380 177.101 175.800 -0.130 0.000 1.113 80 F CA 1.170 59.006 58.000 -0.273 0.000 1.214 80 F CB -0.503 38.153 39.000 -0.573 0.000 0.978 80 F HN -0.187 nan 8.300 nan 0.000 0.474 86 N N 0.575 119.249 118.700 -0.043 0.000 2.383 86 N HA 0.127 4.867 4.740 -0.000 0.000 0.192 86 N C 0.805 176.302 175.510 -0.022 0.000 1.141 86 N CA 0.662 53.699 53.050 -0.022 0.000 0.851 86 N CB 0.921 39.406 38.487 -0.004 0.000 0.976 86 N HN 0.274 nan 8.380 nan 0.000 0.465 87 G N -0.156 108.622 108.800 -0.036 0.000 2.136 87 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 87 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 87 G C 0.279 175.167 174.900 -0.020 0.000 0.989 87 G CA 0.124 45.207 45.100 -0.028 0.000 0.682 87 G HN 0.143 nan 8.290 nan 0.000 0.522 95 Q N 1.081 120.896 119.800 0.024 0.000 2.124 95 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 95 Q C 2.233 178.225 176.000 -0.013 0.000 0.977 95 Q CA 2.343 58.153 55.803 0.012 0.000 0.850 95 Q CB -0.245 28.511 28.738 0.030 0.000 0.901 95 Q HN 0.656 nan 8.270 nan 0.000 0.429 96 S N 0.410 116.107 115.700 -0.005 0.000 2.355 96 S HA -0.062 4.408 4.470 -0.000 0.000 0.222 96 S C 0.895 175.451 174.600 -0.074 0.000 1.031 96 S CA 0.120 58.300 58.200 -0.034 0.000 0.993 96 S CB -0.354 62.844 63.200 -0.004 0.000 0.859 96 S HN 0.301 nan 8.310 nan 0.000 0.453 106 D N 1.402 121.805 120.400 0.005 0.000 2.312 106 D HA -0.105 4.535 4.640 -0.000 0.000 0.211 106 D C 1.213 177.516 176.300 0.005 0.000 0.964 106 D CA 1.090 55.093 54.000 0.006 0.000 0.877 106 D CB 0.163 40.968 40.800 0.008 0.000 0.924 106 D HN 0.058 nan 8.370 nan 0.000 0.515 107 D N -0.470 119.931 120.400 0.002 0.000 2.347 107 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 107 D C 0.188 176.485 176.300 -0.005 0.000 0.976 107 D CA 0.201 54.203 54.000 0.002 0.000 0.884 107 D CB 0.266 41.066 40.800 0.001 0.000 0.915 107 D HN 0.098 nan 8.370 nan 0.000 0.526 108 V N 2.544 122.450 119.914 -0.013 0.000 2.555 108 V HA 0.055 4.175 4.120 -0.000 0.000 0.286 108 V C 1.003 177.094 176.094 -0.006 0.000 1.044 108 V CA -0.881 61.404 62.300 -0.024 0.000 1.026 108 V CB 1.294 33.098 31.823 -0.032 0.000 0.981 108 V HN -0.006 nan 8.190 nan 0.000 0.480 109 V N 2.270 122.183 119.914 -0.003 0.000 3.032 109 V HA 0.170 4.290 4.120 -0.000 0.000 0.307 109 V C 0.431 176.552 176.094 0.045 0.000 1.097 109 V CA -0.517 61.800 62.300 0.030 0.000 1.191 109 V CB -0.088 31.766 31.823 0.052 0.000 0.964 109 V HN 0.902 nan 8.190 nan 0.000 0.494 110 E N 2.099 122.328 120.200 0.048 0.000 2.404 110 E HA 0.443 4.793 4.350 -0.000 0.000 0.261 110 E C 1.219 177.846 176.600 0.044 0.000 1.074 110 E CA 0.642 57.064 56.400 0.036 0.000 0.917 110 E CB 0.640 30.356 29.700 0.027 0.000 0.965 110 E HN 1.417 nan 8.360 nan 0.000 0.433 111 G N 1.943 110.754 108.800 0.018 0.000 2.157 111 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 111 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 111 G C 0.076 174.966 174.900 -0.016 0.000 0.979 111 G CA -0.270 44.829 45.100 -0.001 0.000 0.650 111 G HN 0.344 nan 8.290 nan 0.000 0.529 112 I N 1.483 122.052 120.570 -0.001 0.000 2.359 112 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 112 I C 0.379 176.470 176.117 -0.043 0.000 0.987 112 I CA -0.868 60.421 61.300 -0.018 0.000 1.225 112 I CB 1.204 39.212 38.000 0.012 0.000 1.366 112 I HN 0.132 nan 8.210 nan 0.000 0.466 113 E N 5.592 125.730 120.200 -0.104 0.000 2.223 113 E HA 0.245 4.595 4.350 -0.000 0.000 0.282 113 E C -0.933 175.698 176.600 0.051 0.000 1.046 113 E CA -0.787 55.587 56.400 -0.043 0.000 0.857 113 E CB 1.306 30.936 29.700 -0.117 0.000 1.055 113 E HN 0.251 nan 8.360 nan 0.000 0.409 114 L N 4.034 125.288 121.223 0.052 0.000 2.281 114 L HA 0.154 4.494 4.340 -0.000 0.000 0.285 114 L C 0.044 176.972 176.870 0.096 0.000 1.074 114 L CA -0.138 54.734 54.840 0.054 0.000 0.817 114 L CB 0.928 43.005 42.059 0.030 0.000 1.168 114 L HN 0.322 nan 8.230 nan 0.000 0.434 115 V N 0.336 120.318 119.914 0.112 0.000 3.078 115 V HA 0.992 5.112 4.120 -0.000 0.000 0.311 115 V C 0.235 176.413 176.094 0.139 0.000 1.138 115 V CA -0.703 61.690 62.300 0.154 0.000 1.007 115 V CB 1.329 33.306 31.823 0.256 0.000 1.045 115 V HN 0.689 nan 8.190 nan 0.000 0.432 116 G N 0.616 109.496 108.800 0.134 0.000 2.599 116 G HA2 0.470 4.430 3.960 -0.000 0.000 0.264 116 G HA3 0.470 4.430 3.960 -0.000 0.000 0.264 116 G C 0.990 176.002 174.900 0.186 0.000 1.200 116 G CA -0.139 45.037 45.100 0.127 0.000 0.896 116 G HN 1.600 nan 8.290 nan 0.000 0.536 117 G N -0.321 108.575 108.800 0.159 0.000 2.462 117 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 117 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 117 G C 2.114 177.048 174.900 0.056 0.000 1.121 117 G CA 1.796 46.988 45.100 0.153 0.000 0.758 117 G HN 0.961 nan 8.290 nan 0.000 0.559 118 S N 0.200 115.925 115.700 0.042 0.000 2.400 118 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 118 S C 2.162 176.749 174.600 -0.023 0.000 1.025 118 S CA 1.990 60.192 58.200 0.003 0.000 0.993 118 S CB -0.813 62.395 63.200 0.013 0.000 0.808 118 S HN 0.258 nan 8.310 nan 0.000 0.478 119 T N 2.543 117.107 114.554 0.017 0.000 2.881 119 T HA 0.061 4.411 4.350 -0.000 0.000 0.270 119 T C 1.588 176.174 174.700 -0.190 0.000 1.068 119 T CA 1.149 63.237 62.100 -0.020 0.000 1.131 119 T CB -0.516 68.406 68.868 0.090 0.000 0.871 119 T HN 0.335 nan 8.240 nan 0.000 0.479 120 L N 1.213 122.224 121.223 -0.353 0.000 2.046 120 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 120 L C 1.974 178.630 176.870 -0.357 0.000 1.077 120 L CA 1.526 55.942 54.840 -0.707 0.000 0.747 120 L CB -0.660 40.847 42.059 -0.920 0.000 0.896 120 L HN 0.138 nan 8.230 nan 0.000 0.432 121 I N -0.131 120.314 120.570 -0.208 0.000 2.179 121 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 121 I C 2.226 178.273 176.117 -0.117 0.000 1.088 121 I CA 1.287 62.509 61.300 -0.129 0.000 1.357 121 I CB -1.536 36.416 38.000 -0.081 0.000 1.051 121 I HN 0.301 nan 8.210 nan 0.000 0.409 122 D N 0.935 121.269 120.400 -0.110 0.000 2.092 122 D HA -0.163 4.476 4.640 -0.000 0.000 0.193 122 D C 2.451 178.684 176.300 -0.112 0.000 0.994 122 D CA 1.135 55.082 54.000 -0.088 0.000 0.828 122 D CB -0.389 40.371 40.800 -0.066 0.000 0.963 122 D HN 0.264 nan 8.370 nan 0.000 0.450 123 L N 0.180 121.297 121.223 -0.177 0.000 2.042 123 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 123 L C 2.596 179.374 176.870 -0.154 0.000 1.076 123 L CA 1.265 55.990 54.840 -0.193 0.000 0.749 123 L CB -0.502 41.370 42.059 -0.311 0.000 0.893 123 L HN 0.089 nan 8.230 nan 0.000 0.432 124 T N -0.501 113.956 114.554 -0.162 0.000 2.857 124 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 124 T C 1.882 176.542 174.700 -0.067 0.000 1.048 124 T CA 0.881 62.917 62.100 -0.107 0.000 1.139 124 T CB -0.035 68.793 68.868 -0.066 0.000 0.874 124 T HN 0.155 nan 8.240 nan 0.000 0.455 125 L N 0.328 121.512 121.223 -0.065 0.000 2.093 125 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 125 L C 2.640 179.487 176.870 -0.039 0.000 1.085 125 L CA 1.492 56.305 54.840 -0.045 0.000 0.755 125 L CB -0.345 41.689 42.059 -0.042 0.000 0.904 125 L HN 0.332 nan 8.230 nan 0.000 0.435 126 E N 0.042 120.215 120.200 -0.046 0.000 2.216 126 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 126 E C 0.889 177.473 176.600 -0.026 0.000 0.988 126 E CA 0.294 56.676 56.400 -0.030 0.000 0.834 126 E CB 0.070 29.753 29.700 -0.028 0.000 0.772 126 E HN 0.432 nan 8.360 nan 0.000 0.479 127 A N 1.301 124.097 122.820 -0.041 0.000 2.351 127 A HA 0.007 4.327 4.320 -0.000 0.000 0.257 127 A C 0.569 178.129 177.584 -0.040 0.000 1.087 127 A CA -0.296 51.717 52.037 -0.041 0.000 0.798 127 A CB 0.415 19.377 19.000 -0.065 0.000 1.033 127 A HN 0.024 nan 8.150 nan 0.000 0.488 128 D N 0.360 120.735 120.400 -0.041 0.000 2.123 128 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 128 D C 0.206 176.467 176.300 -0.064 0.000 0.976 128 D CA 1.154 55.126 54.000 -0.047 0.000 0.831 128 D CB 0.213 40.983 40.800 -0.050 0.000 0.974 128 D HN 0.365 nan 8.370 nan 0.000 0.469 129 R N -0.104 120.343 120.500 -0.089 0.000 2.698 129 R HA 0.421 4.761 4.340 -0.000 0.000 0.275 129 R C -0.880 175.352 176.300 -0.112 0.000 1.001 129 R CA -0.393 55.653 56.100 -0.091 0.000 0.896 129 R CB 1.975 32.208 30.300 -0.112 0.000 1.218 129 R HN -0.150 nan 8.270 nan 0.000 0.462 130 T N 2.966 117.454 114.554 -0.111 0.000 2.824 130 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 130 T C -0.295 174.238 174.700 -0.279 0.000 0.993 130 T CA -0.710 61.249 62.100 -0.236 0.000 0.967 130 T CB 1.231 69.928 68.868 -0.286 0.000 0.960 130 T HN 0.093 nan 8.240 nan 0.000 0.441 131 L N 3.243 124.228 121.223 -0.396 0.000 2.329 131 L HA 0.611 4.951 4.340 -0.000 0.000 0.279 131 L C -0.903 175.549 176.870 -0.697 0.000 1.014 131 L CA -0.618 53.994 54.840 -0.380 0.000 0.814 131 L CB 1.041 43.014 42.059 -0.144 0.000 1.257 131 L HN 0.652 nan 8.230 nan 0.000 0.424 132 F N 2.665 122.288 119.950 -0.545 0.000 2.449 132 F HA 0.605 5.132 4.527 -0.000 0.000 0.342 132 F C -0.043 175.323 175.800 -0.724 0.000 1.127 132 F CA -0.347 57.402 58.000 -0.418 0.000 0.975 132 F CB 1.575 40.426 39.000 -0.248 0.000 1.146 132 F HN 0.197 nan 8.300 nan 0.000 0.444 133 F N 0.000 120.046 119.950 0.160 0.000 2.286 133 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 133 F CA 0.000 58.093 58.000 0.156 0.000 1.383 133 F CB 0.000 39.053 39.000 0.089 0.000 1.145 133 F HN 0.000 nan 8.300 nan 0.000 0.574