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 1dcm_1_A DATA FIRST_RESID 3 DATA SEQUENCE DYTVHIVDDE EPVRKSLAFM LTMNGFAVKM HQSAEAFLAF APDVRNGVLV DATA SEQUENCE TDLRMPDMSG VELLRNLGDL KINIPSIVIT GHGDVPMAVE AMKAGAVDFI DATA SEQUENCE EKPFEDTVII EAIERASEHL V 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.457 176.300 0.261 0.000 2.045 3 D CA 0.000 54.100 54.000 0.166 0.000 0.868 3 D CB 0.000 40.848 40.800 0.080 0.000 0.688 4 Y N -1.158 119.141 120.300 -0.001 0.000 2.588 4 Y HA 0.745 5.296 4.550 0.001 0.000 0.343 4 Y C -0.875 175.032 175.900 0.011 0.000 1.065 4 Y CA -0.982 57.130 58.100 0.020 0.000 1.038 4 Y CB 1.004 39.481 38.460 0.028 0.000 1.297 4 Y HN -0.117 nan 8.280 nan 0.000 0.467 5 T N 2.135 116.664 114.554 -0.042 0.000 2.859 5 T HA 0.576 4.926 4.350 0.001 0.000 0.281 5 T C -0.888 173.622 174.700 -0.317 0.000 1.005 5 T CA -0.694 61.264 62.100 -0.237 0.000 1.025 5 T CB 1.519 70.257 68.868 -0.217 0.000 0.977 5 T HN 0.574 nan 8.240 nan 0.000 0.458 6 V N 4.748 124.497 119.914 -0.275 0.000 2.350 6 V HA 0.261 4.381 4.120 0.001 0.000 0.276 6 V C -0.129 175.854 176.094 -0.184 0.000 1.028 6 V CA -0.813 61.391 62.300 -0.161 0.000 0.860 6 V CB 0.307 32.097 31.823 -0.054 0.000 0.990 6 V HN 0.816 nan 8.190 nan 0.000 0.453 7 H N 5.519 124.657 119.070 0.113 0.000 2.594 7 H HA 0.517 5.074 4.556 0.000 0.000 0.304 7 H C -0.118 175.202 175.328 -0.015 0.000 1.068 7 H CA -0.249 55.885 56.048 0.143 0.000 1.308 7 H CB 1.449 31.331 29.762 0.199 0.000 1.409 7 H HN 0.491 nan 8.280 nan 0.000 0.460 8 I N 2.372 123.041 120.570 0.166 0.000 2.664 8 I HA 0.322 4.492 4.170 0.001 0.000 0.308 8 I C 0.014 176.166 176.117 0.059 0.000 0.984 8 I CA -0.967 60.370 61.300 0.063 0.000 1.213 8 I CB 1.759 39.809 38.000 0.083 0.000 1.379 8 I HN 0.165 nan 8.210 nan 0.000 0.501 9 V N 3.000 122.912 119.914 -0.004 0.000 2.610 9 V HA 0.343 4.463 4.120 0.001 0.000 0.288 9 V C -1.507 174.601 176.094 0.023 0.000 1.055 9 V CA -0.641 61.664 62.300 0.008 0.000 0.902 9 V CB 1.559 33.310 31.823 -0.119 0.000 1.030 9 V HN 0.650 nan 8.190 nan 0.000 0.448 10 D N 2.186 122.619 120.400 0.056 0.000 2.819 10 D HA 0.408 5.048 4.640 0.001 0.000 0.232 10 D C -0.341 175.989 176.300 0.050 0.000 1.160 10 D CA -0.511 53.518 54.000 0.048 0.000 0.858 10 D CB 2.603 43.435 40.800 0.053 0.000 1.610 10 D HN 0.518 nan 8.370 nan 0.000 0.481 11 D N 0.340 120.764 120.400 0.041 0.000 2.352 11 D HA 0.075 4.716 4.640 0.001 0.000 0.236 11 D C -0.185 176.133 176.300 0.030 0.000 1.148 11 D CA 0.274 54.296 54.000 0.036 0.000 0.844 11 D CB 0.378 41.197 40.800 0.031 0.000 0.933 11 D HN 0.229 nan 8.370 nan 0.000 0.507 12 E N 0.428 120.647 120.200 0.032 0.000 2.207 12 E HA 0.486 4.837 4.350 0.001 0.000 0.270 12 E C 0.271 176.884 176.600 0.022 0.000 0.927 12 E CA -0.619 55.796 56.400 0.025 0.000 0.799 12 E CB 1.011 30.727 29.700 0.026 0.000 1.172 12 E HN 0.197 nan 8.360 nan 0.000 0.404 13 E N 1.398 121.607 120.200 0.015 0.000 2.437 13 E HA 0.253 4.604 4.350 0.001 0.000 0.263 13 E C -0.840 175.766 176.600 0.009 0.000 1.030 13 E CA -0.120 56.285 56.400 0.009 0.000 0.934 13 E CB -1.406 nan 29.700 nan 0.000 0.943 13 E HN 0.586 nan 8.360 nan 0.000 0.444 14 P HA 0.250 nan 4.420 nan 0.000 0.217 14 P C 1.092 178.393 177.300 0.002 0.000 0.848 14 P CA 4.104 67.203 63.100 -0.003 0.000 1.049 14 P CB -1.190 nan 31.700 nan 0.000 0.690 15 V N -2.891 117.017 119.914 -0.010 0.000 3.346 15 V HA -0.121 4.000 4.120 0.001 0.000 0.477 15 V C 1.341 177.439 176.094 0.007 0.000 0.682 15 V CA 1.023 63.323 62.300 -0.001 0.000 2.016 15 V CB -2.188 nan 31.823 nan 0.000 2.468 15 V HN 0.759 nan 8.190 nan 0.000 0.500 16 R N 3.088 123.583 120.500 -0.008 0.000 2.204 16 R HA -0.076 4.265 4.340 0.001 0.000 0.253 16 R C 1.139 177.532 176.300 0.155 0.000 1.172 16 R CA 2.639 58.739 56.100 0.001 0.000 0.994 16 R CB -0.092 30.207 30.300 -0.001 0.000 0.874 16 R HN 2.114 nan 8.270 nan 0.000 0.462 17 K N 0.209 120.680 120.400 0.119 0.000 2.679 17 K HA 0.363 4.683 4.320 0.001 0.000 0.188 17 K C -1.111 175.539 176.600 0.082 0.000 1.055 17 K CA -0.318 56.049 56.287 0.134 0.000 1.006 17 K CB 1.024 nan 32.500 nan 0.000 1.317 17 K HN 0.063 nan 8.250 nan 0.000 0.584 18 S N 1.161 116.922 115.700 0.102 0.000 2.584 18 S HA 0.459 4.929 4.470 0.001 0.000 0.282 18 S C 0.161 174.817 174.600 0.093 0.000 1.138 18 S CA 0.048 58.289 58.200 0.068 0.000 0.987 18 S CB 0.636 63.863 63.200 0.045 0.000 1.137 18 S HN 1.388 nan 8.310 nan 0.000 0.457 19 L N 3.783 125.062 121.223 0.094 0.000 3.516 19 L HA -0.387 3.953 4.340 0.001 0.000 0.053 19 L C 2.142 179.060 176.870 0.080 0.000 4.360 19 L CA 3.527 58.430 54.840 0.105 0.000 0.629 19 L CB -1.649 40.483 42.059 0.121 0.000 3.504 19 L HN 0.938 nan 8.230 nan 0.000 0.750 20 A N -1.413 121.465 122.820 0.097 0.000 1.859 20 A HA -0.282 4.038 4.320 0.001 0.000 0.217 20 A C 2.162 179.854 177.584 0.180 0.000 1.198 20 A CA 2.523 54.627 52.037 0.111 0.000 0.629 20 A CB -1.173 17.894 19.000 0.112 0.000 0.830 20 A HN 0.701 nan 8.150 nan 0.000 0.446 21 F N -0.608 119.351 119.950 0.014 0.000 2.250 21 F HA -0.191 4.336 4.527 0.001 0.000 0.301 21 F C 2.425 178.236 175.800 0.018 0.000 1.077 21 F CA 1.364 59.373 58.000 0.015 0.000 1.348 21 F CB 0.035 39.042 39.000 0.012 0.000 1.040 21 F HN 0.274 nan 8.300 nan 0.000 0.509 22 M N 0.347 119.936 119.600 -0.018 0.000 2.081 22 M HA -0.180 4.300 4.480 0.001 0.000 0.261 22 M C 2.193 178.434 176.300 -0.099 0.000 1.075 22 M CA 1.780 57.014 55.300 -0.110 0.000 1.133 22 M CB -0.835 31.743 32.600 -0.035 0.000 1.330 22 M HN 0.216 nan 8.290 nan 0.000 0.414 23 L N -0.050 121.133 121.223 -0.068 0.000 2.089 23 L HA -0.254 4.086 4.340 0.001 0.000 0.213 23 L C 2.596 179.518 176.870 0.086 0.000 1.079 23 L CA 2.109 56.886 54.840 -0.104 0.000 0.758 23 L CB -1.039 40.917 42.059 -0.171 0.000 0.891 23 L HN 0.492 nan 8.230 nan 0.000 0.433 24 T N -1.472 113.125 114.554 0.072 0.000 2.985 24 T HA -0.115 4.236 4.350 0.001 0.000 0.266 24 T C 1.793 176.499 174.700 0.011 0.000 1.076 24 T CA 0.689 62.850 62.100 0.103 0.000 1.135 24 T CB -0.021 68.953 68.868 0.177 0.000 0.890 24 T HN 0.184 nan 8.240 nan 0.000 0.480 25 M N 1.112 120.619 119.600 -0.155 0.000 2.374 25 M HA 0.076 4.556 4.480 0.001 0.000 0.264 25 M C 1.011 177.277 176.300 -0.056 0.000 1.067 25 M CA 0.923 56.094 55.300 -0.214 0.000 1.103 25 M CB -0.064 32.308 32.600 -0.380 0.000 1.402 25 M HN 0.218 nan 8.290 nan 0.000 0.444 26 N N 0.389 119.117 118.700 0.047 0.000 2.451 26 N HA 0.146 4.887 4.740 0.001 0.000 0.264 26 N C 0.521 176.148 175.510 0.195 0.000 1.167 26 N CA 0.306 53.448 53.050 0.153 0.000 0.898 26 N CB 0.589 39.222 38.487 0.243 0.000 1.176 26 N HN 0.439 nan 8.380 nan 0.000 0.507 27 G N 0.892 109.733 108.800 0.069 0.000 2.258 27 G HA2 -0.302 3.658 3.960 0.001 0.000 0.274 27 G HA3 -0.302 3.658 3.960 0.001 0.000 0.274 27 G C -0.210 174.588 174.900 -0.170 0.000 1.021 27 G CA 0.203 45.275 45.100 -0.046 0.000 0.798 27 G HN 0.309 nan 8.290 nan 0.000 0.507 28 F N 0.462 120.366 119.950 -0.078 0.000 2.399 28 F HA 0.650 5.178 4.527 0.001 0.000 0.334 28 F C 0.793 176.509 175.800 -0.140 0.000 1.097 28 F CA -0.412 57.504 58.000 -0.140 0.000 1.076 28 F CB 1.797 40.721 39.000 -0.127 0.000 1.162 28 F HN 0.259 nan 8.300 nan 0.000 0.495 29 A N 3.801 126.569 122.820 -0.087 0.000 2.437 29 A HA 0.561 4.881 4.320 0.001 0.000 0.303 29 A C -0.753 176.806 177.584 -0.041 0.000 1.324 29 A CA -0.376 51.615 52.037 -0.077 0.000 0.983 29 A CB -0.692 18.219 19.000 -0.148 0.000 1.142 29 A HN 0.516 nan 8.150 nan 0.000 0.541 30 V N 2.536 122.464 119.914 0.023 0.000 2.513 30 V HA 0.592 4.712 4.120 0.001 0.000 0.299 30 V C 0.041 176.172 176.094 0.061 0.000 1.035 30 V CA -0.732 61.590 62.300 0.036 0.000 0.889 30 V CB 1.577 33.442 31.823 0.070 0.000 0.988 30 V HN 0.867 nan 8.190 nan 0.000 0.440 31 K N 4.356 124.820 120.400 0.107 0.000 2.640 31 K HA 0.568 4.888 4.320 0.001 0.000 0.245 31 K C -0.793 175.965 176.600 0.262 0.000 0.962 31 K CA -0.412 55.982 56.287 0.179 0.000 0.896 31 K CB 1.611 34.323 32.500 0.352 0.000 1.147 31 K HN 0.793 nan 8.250 nan 0.000 0.445 32 M N 3.238 122.905 119.600 0.113 0.000 2.227 32 M HA 0.310 4.791 4.480 0.001 0.000 0.316 32 M C -0.893 175.421 176.300 0.023 0.000 1.144 32 M CA -0.125 55.261 55.300 0.144 0.000 1.121 32 M CB 0.718 33.355 32.600 0.061 0.000 1.440 32 M HN 0.707 nan 8.290 nan 0.000 0.473 33 H N 2.093 121.216 119.070 0.088 0.000 2.877 33 H HA 0.137 4.693 4.556 0.001 0.000 0.347 33 H C -0.390 174.976 175.328 0.063 0.000 1.042 33 H CA -0.583 55.520 56.048 0.090 0.000 1.276 33 H CB 1.726 31.610 29.762 0.204 0.000 1.681 33 H HN 0.776 nan 8.280 nan 0.000 0.521 34 Q N 1.050 120.919 119.800 0.114 0.000 2.152 34 Q HA -0.079 4.262 4.340 0.001 0.000 0.206 34 Q C 0.271 176.326 176.000 0.092 0.000 0.985 34 Q CA 1.369 57.217 55.803 0.076 0.000 0.863 34 Q CB 0.338 29.098 28.738 0.037 0.000 0.904 34 Q HN 0.364 nan 8.270 nan 0.000 0.422 35 S N -4.275 111.501 115.700 0.128 0.000 2.615 35 S HA 0.465 4.935 4.470 0.001 0.000 0.268 35 S C -0.151 174.534 174.600 0.141 0.000 1.146 35 S CA -0.173 58.093 58.200 0.110 0.000 0.818 35 S CB 0.785 64.029 63.200 0.074 0.000 1.111 35 S HN 0.172 nan 8.310 nan 0.000 0.465 36 A N 1.469 124.354 122.820 0.109 0.000 1.896 36 A HA -0.195 4.125 4.320 0.001 0.000 0.220 36 A C 1.726 179.402 177.584 0.154 0.000 1.206 36 A CA 2.833 54.944 52.037 0.124 0.000 0.647 36 A CB -1.311 17.737 19.000 0.079 0.000 0.828 36 A HN 0.904 nan 8.150 nan 0.000 0.455 37 E N -0.484 119.782 120.200 0.110 0.000 2.110 37 E HA -0.052 4.298 4.350 0.001 0.000 0.193 37 E C 2.072 178.735 176.600 0.106 0.000 0.988 37 E CA 1.383 57.837 56.400 0.090 0.000 0.804 37 E CB -0.356 29.381 29.700 0.063 0.000 0.745 37 E HN 0.558 nan 8.360 nan 0.000 0.458 38 A N -0.041 122.859 122.820 0.134 0.000 1.877 38 A HA -0.162 4.159 4.320 0.001 0.000 0.216 38 A C 2.115 179.838 177.584 0.232 0.000 1.186 38 A CA 1.429 53.559 52.037 0.156 0.000 0.620 38 A CB -0.895 18.201 19.000 0.161 0.000 0.822 38 A HN 0.485 nan 8.150 nan 0.000 0.443 39 F N 0.425 120.459 119.950 0.139 0.000 2.146 39 F HA -0.054 4.473 4.527 0.001 0.000 0.298 39 F C 1.854 177.687 175.800 0.056 0.000 1.096 39 F CA 1.412 59.444 58.000 0.054 0.000 1.275 39 F CB -0.246 38.640 39.000 -0.190 0.000 1.008 39 F HN 0.122 nan 8.300 nan 0.000 0.480 40 L N 0.120 121.390 121.223 0.078 0.000 2.127 40 L HA -0.153 4.187 4.340 0.001 0.000 0.211 40 L C 1.492 178.318 176.870 -0.073 0.000 1.089 40 L CA 0.997 55.836 54.840 -0.001 0.000 0.757 40 L CB -0.875 41.224 42.059 0.066 0.000 0.899 40 L HN 0.227 nan 8.230 nan 0.000 0.434 41 A N -2.047 120.766 122.820 -0.012 0.000 3.175 41 A HA 0.355 4.675 4.320 0.001 0.000 0.289 41 A C 0.098 177.737 177.584 0.092 0.000 1.429 41 A CA -0.218 51.828 52.037 0.014 0.000 1.155 41 A CB -0.228 18.797 19.000 0.042 0.000 1.169 41 A HN 0.391 nan 8.150 nan 0.000 0.574 42 F N -0.454 119.363 119.950 -0.222 0.000 2.517 42 F HA 0.076 4.603 4.527 0.000 0.000 0.456 42 F C 1.654 177.230 175.800 -0.373 0.000 0.881 42 F CA 0.522 58.385 58.000 -0.229 0.000 0.672 42 F CB -0.724 38.186 39.000 -0.150 0.000 1.401 42 F HN 0.333 nan 8.300 nan 0.000 0.513 43 A N 1.482 123.894 122.820 -0.680 0.000 1.927 43 A HA -0.119 4.201 4.320 0.001 0.000 0.220 43 A C -0.516 176.781 177.584 -0.478 0.000 1.185 43 A CA 2.472 54.047 52.037 -0.770 0.000 0.639 43 A CB -2.076 16.561 19.000 -0.606 0.000 0.820 43 A HN 0.403 nan 8.150 nan 0.000 0.451 44 P HA -0.083 nan 4.420 nan 0.000 0.222 44 P C 0.466 177.597 177.300 -0.282 0.000 1.147 44 P CA 1.135 64.093 63.100 -0.237 0.000 0.790 44 P CB -0.013 31.590 31.700 -0.161 0.000 0.780 45 D N -0.820 119.306 120.400 -0.457 0.000 2.336 45 D HA 0.083 4.723 4.640 0.001 0.000 0.228 45 D C -0.155 175.818 176.300 -0.545 0.000 1.120 45 D CA 0.209 53.926 54.000 -0.472 0.000 0.839 45 D CB 0.542 41.052 40.800 -0.484 0.000 0.932 45 D HN 0.036 nan 8.370 nan 0.000 0.509 46 V N 1.008 120.638 119.914 -0.473 0.000 2.439 46 V HA 0.608 4.728 4.120 0.001 0.000 0.282 46 V C 0.669 176.723 176.094 -0.067 0.000 1.039 46 V CA -0.529 61.605 62.300 -0.277 0.000 0.913 46 V CB 1.500 33.160 31.823 -0.272 0.000 0.983 46 V HN 0.166 nan 8.190 nan 0.000 0.460 47 R N 2.553 123.075 120.500 0.038 0.000 2.532 47 R HA 0.635 4.975 4.340 0.001 0.000 0.297 47 R C 0.118 176.497 176.300 0.132 0.000 0.984 47 R CA -0.668 55.471 56.100 0.066 0.000 0.884 47 R CB 0.477 nan 30.300 nan 0.000 1.182 47 R HN 0.829 nan 8.270 nan 0.000 0.442 48 N N -0.266 118.511 118.700 0.128 0.000 2.708 48 N HA -0.106 4.635 4.740 0.001 0.000 0.255 48 N C -0.071 175.574 175.510 0.225 0.000 1.046 48 N CA 1.549 54.692 53.050 0.156 0.000 0.715 48 N CB -0.929 37.641 38.487 0.139 0.000 0.895 48 N HN 1.374 nan 8.380 nan 0.000 0.545 49 G N -1.855 107.097 108.800 0.254 0.000 2.642 49 G HA2 0.752 4.712 3.960 0.001 0.000 0.293 49 G HA3 0.752 4.712 3.960 0.001 0.000 0.293 49 G C -0.824 174.241 174.900 0.276 0.000 1.341 49 G CA -0.550 44.727 45.100 0.294 0.000 0.916 49 G HN 0.194 nan 8.290 nan 0.000 0.474 50 V N 0.356 120.407 119.914 0.229 0.000 2.628 50 V HA 0.642 4.762 4.120 0.001 0.000 0.306 50 V C -0.634 175.541 176.094 0.134 0.000 1.045 50 V CA -0.948 61.455 62.300 0.172 0.000 0.905 50 V CB 1.584 33.511 31.823 0.174 0.000 0.997 50 V HN 0.729 nan 8.190 nan 0.000 0.436 51 L N 5.182 126.440 121.223 0.059 0.000 2.296 51 L HA 0.748 5.088 4.340 0.001 0.000 0.286 51 L C -0.603 176.203 176.870 -0.105 0.000 1.023 51 L CA -0.007 54.794 54.840 -0.065 0.000 0.812 51 L CB 1.614 43.579 42.059 -0.157 0.000 1.223 51 L HN 0.469 nan 8.230 nan 0.000 0.421 52 V N 5.269 125.107 119.914 -0.126 0.000 2.349 52 V HA 0.391 4.511 4.120 0.001 0.000 0.284 52 V C 0.817 176.837 176.094 -0.123 0.000 1.014 52 V CA 0.070 62.301 62.300 -0.114 0.000 0.826 52 V CB 0.816 32.577 31.823 -0.102 0.000 1.009 52 V HN 0.999 nan 8.190 nan 0.000 0.431 53 T N 1.093 115.577 114.554 -0.116 0.000 5.193 53 T HA 0.327 4.678 4.350 0.001 0.000 0.380 53 T C 0.239 174.915 174.700 -0.039 0.000 1.047 53 T CA 0.908 62.951 62.100 -0.095 0.000 0.901 53 T CB 0.173 68.992 68.868 -0.082 0.000 1.613 53 T HN 0.959 nan 8.240 nan 0.000 0.435 54 D N -0.836 119.558 120.400 -0.011 0.000 2.884 54 D HA -0.011 4.630 4.640 0.001 0.000 0.198 54 D C -1.571 174.746 176.300 0.029 0.000 1.193 54 D CA -0.039 53.978 54.000 0.027 0.000 0.605 54 D CB -1.624 39.211 40.800 0.058 0.000 0.437 54 D HN 0.756 nan 8.370 nan 0.000 0.233 55 L N 2.142 123.381 121.223 0.027 0.000 2.476 55 L HA 0.812 5.153 4.340 0.001 0.000 0.269 55 L C 1.726 178.612 176.870 0.027 0.000 0.965 55 L CA -0.470 54.386 54.840 0.026 0.000 0.845 55 L CB 1.162 43.233 42.059 0.019 0.000 1.259 55 L HN 0.338 nan 8.230 nan 0.000 0.403 56 R N 4.278 124.796 120.500 0.029 0.000 2.060 56 R HA 0.122 4.463 4.340 0.001 0.000 0.225 56 R C 1.159 177.471 176.300 0.020 0.000 1.155 56 R CA 1.541 57.657 56.100 0.027 0.000 0.930 56 R CB -0.641 29.675 30.300 0.027 0.000 0.829 56 R HN 0.785 nan 8.270 nan 0.000 0.433 57 M N 1.719 121.329 119.600 0.018 0.000 2.336 57 M HA 0.053 4.533 4.480 0.001 0.000 0.371 57 M C -1.619 174.689 176.300 0.013 0.000 1.542 57 M CA -0.516 54.792 55.300 0.014 0.000 0.959 57 M CB 0.348 32.957 32.600 0.014 0.000 2.033 57 M HN 0.081 nan 8.290 nan 0.000 0.472 58 P HA -0.069 nan 4.420 nan 0.000 0.228 58 P C 1.122 178.427 177.300 0.008 0.000 1.151 58 P CA 1.902 65.006 63.100 0.007 0.000 0.770 58 P CB -0.513 31.190 31.700 0.005 0.000 0.786 59 D N 0.240 120.646 120.400 0.010 0.000 2.104 59 D HA -0.124 4.516 4.640 0.001 0.000 0.194 59 D C 1.304 177.612 176.300 0.013 0.000 0.994 59 D CA 1.207 55.213 54.000 0.011 0.000 0.830 59 D CB -0.349 40.458 40.800 0.012 0.000 0.959 59 D HN 0.056 nan 8.370 nan 0.000 0.452 60 M N 1.369 120.978 119.600 0.016 0.000 1.986 60 M HA 0.348 4.828 4.480 0.001 0.000 0.247 60 M C -0.546 175.765 176.300 0.018 0.000 0.851 60 M CA -0.626 54.686 55.300 0.019 0.000 0.785 60 M CB 0.484 33.098 32.600 0.024 0.000 1.554 60 M HN 0.308 nan 8.290 nan 0.000 0.361 61 S N 1.217 116.925 115.700 0.013 0.000 2.652 61 S HA 0.658 5.128 4.470 0.001 0.000 0.270 61 S C 1.195 175.800 174.600 0.008 0.000 1.243 61 S CA -0.021 58.184 58.200 0.010 0.000 0.999 61 S CB 1.152 64.355 63.200 0.005 0.000 0.973 61 S HN 0.748 nan 8.310 nan 0.000 0.544 62 G N -0.093 108.709 108.800 0.003 0.000 2.534 62 G HA2 -0.008 3.953 3.960 0.001 0.000 0.217 62 G HA3 -0.008 3.953 3.960 0.001 0.000 0.217 62 G C 0.987 175.885 174.900 -0.002 0.000 1.128 62 G CA 0.461 45.558 45.100 -0.004 0.000 0.784 62 G HN 0.590 nan 8.290 nan 0.000 0.542 63 V N 0.465 120.379 119.914 -0.000 0.000 2.453 63 V HA -0.108 4.012 4.120 0.001 0.000 0.247 63 V C 2.557 178.655 176.094 0.007 0.000 1.048 63 V CA 1.977 64.278 62.300 0.000 0.000 1.049 63 V CB -0.284 31.537 31.823 -0.004 0.000 0.672 63 V HN 0.395 nan 8.190 nan 0.000 0.457 64 E N -0.006 120.200 120.200 0.010 0.000 2.158 64 E HA -0.132 4.219 4.350 0.001 0.000 0.191 64 E C 1.975 178.590 176.600 0.025 0.000 0.982 64 E CA 0.700 57.110 56.400 0.016 0.000 0.823 64 E CB -0.161 29.549 29.700 0.017 0.000 0.766 64 E HN 0.433 nan 8.360 nan 0.000 0.468 65 L N 0.408 121.648 121.223 0.027 0.000 2.201 65 L HA -0.070 4.270 4.340 0.001 0.000 0.212 65 L C 1.617 178.515 176.870 0.046 0.000 1.105 65 L CA 1.457 56.324 54.840 0.044 0.000 0.775 65 L CB -0.000 42.079 42.059 0.034 0.000 0.913 65 L HN 0.130 nan 8.230 nan 0.000 0.440 66 L N -0.921 120.318 121.223 0.026 0.000 2.209 66 L HA -0.065 4.275 4.340 0.001 0.000 0.207 66 L C 3.106 179.993 176.870 0.028 0.000 1.094 66 L CA 0.944 55.800 54.840 0.026 0.000 0.790 66 L CB -0.751 41.316 42.059 0.012 0.000 0.932 66 L HN 0.260 nan 8.230 nan 0.000 0.447 67 R N 0.769 121.283 120.500 0.023 0.000 2.073 67 R HA -0.195 4.145 4.340 0.001 0.000 0.234 67 R C 1.746 178.060 176.300 0.024 0.000 1.134 67 R CA 2.259 58.372 56.100 0.021 0.000 0.952 67 R CB -1.831 28.479 30.300 0.016 0.000 0.850 67 R HN 0.497 nan 8.270 nan 0.000 0.433 68 N N 0.185 118.904 118.700 0.031 0.000 2.331 68 N HA 0.040 4.781 4.740 0.001 0.000 0.180 68 N C 1.767 177.297 175.510 0.035 0.000 1.019 68 N CA 1.233 54.302 53.050 0.032 0.000 0.881 68 N CB -0.011 38.498 38.487 0.038 0.000 0.972 68 N HN 0.397 nan 8.380 nan 0.000 0.435 69 L N -0.456 120.796 121.223 0.049 0.000 2.217 69 L HA 0.036 4.376 4.340 0.001 0.000 0.211 69 L C 2.376 179.266 176.870 0.034 0.000 1.107 69 L CA 0.844 55.716 54.840 0.053 0.000 0.783 69 L CB -0.522 41.589 42.059 0.086 0.000 0.919 69 L HN 0.259 nan 8.230 nan 0.000 0.442 70 G N -1.003 107.815 108.800 0.030 0.000 2.448 70 G HA2 -0.171 3.789 3.960 0.001 0.000 0.218 70 G HA3 -0.171 3.789 3.960 0.001 0.000 0.218 70 G C 0.953 175.863 174.900 0.016 0.000 1.135 70 G CA 0.283 45.396 45.100 0.023 0.000 0.784 70 G HN 0.243 nan 8.290 nan 0.000 0.543 71 D N -0.052 120.357 120.400 0.015 0.000 2.352 71 D HA 0.172 4.812 4.640 0.001 0.000 0.236 71 D C 0.851 177.155 176.300 0.006 0.000 1.148 71 D CA 0.172 54.178 54.000 0.010 0.000 0.844 71 D CB 0.968 41.774 40.800 0.011 0.000 0.933 71 D HN 0.161 nan 8.370 nan 0.000 0.507 72 L N -0.992 120.234 121.223 0.005 0.000 3.500 72 L HA 0.093 4.433 4.340 0.001 0.000 0.320 72 L C 0.856 177.724 176.870 -0.003 0.000 1.205 72 L CA 0.108 54.946 54.840 -0.003 0.000 1.117 72 L CB -0.049 42.005 42.059 -0.009 0.000 1.542 72 L HN -0.033 nan 8.230 nan 0.000 0.622 73 K N 1.121 121.524 120.400 0.005 0.000 3.619 73 K HA -0.187 4.134 4.320 0.001 0.000 0.275 73 K C -0.187 176.417 176.600 0.006 0.000 0.993 73 K CA 1.515 57.806 56.287 0.007 0.000 0.787 73 K CB -3.143 29.359 32.500 0.003 0.000 1.431 73 K HN 0.352 nan 8.250 nan 0.000 0.451 74 I N 0.100 120.678 120.570 0.014 0.000 2.377 74 I HA 0.408 4.578 4.170 0.001 0.000 0.293 74 I C 1.069 177.207 176.117 0.034 0.000 0.987 74 I CA -0.334 60.976 61.300 0.017 0.000 1.185 74 I CB 2.071 40.081 38.000 0.017 0.000 1.341 74 I HN 0.616 nan 8.210 nan 0.000 0.455 75 N N 8.081 126.802 118.700 0.035 0.000 3.034 75 N HA 0.526 5.266 4.740 0.001 0.000 0.265 75 N C -0.413 175.137 175.510 0.068 0.000 1.166 75 N CA -0.180 52.899 53.050 0.048 0.000 1.081 75 N CB 0.077 38.589 38.487 0.041 0.000 1.378 75 N HN 0.521 nan 8.380 nan 0.000 0.520 76 I N 2.045 122.662 120.570 0.078 0.000 2.437 76 I HA 0.297 4.467 4.170 0.001 0.000 0.279 76 I C -2.145 174.014 176.117 0.070 0.000 1.028 76 I CA -2.094 59.267 61.300 0.102 0.000 1.142 76 I CB 2.283 40.374 38.000 0.153 0.000 1.266 76 I HN 0.294 nan 8.210 nan 0.000 0.461 77 P HA 0.048 nan 4.420 nan 0.000 0.261 77 P C -0.507 176.779 177.300 -0.022 0.000 1.203 77 P CA 0.126 63.225 63.100 -0.002 0.000 0.767 77 P CB 0.486 32.176 31.700 -0.017 0.000 0.785 78 S N 3.676 119.351 115.700 -0.042 0.000 2.578 78 S HA 0.677 5.147 4.470 0.001 0.000 0.301 78 S C 0.009 174.567 174.600 -0.071 0.000 1.091 78 S CA -0.933 57.236 58.200 -0.052 0.000 1.032 78 S CB 1.442 64.615 63.200 -0.045 0.000 1.064 78 S HN 0.250 nan 8.310 nan 0.000 0.508 79 I N 2.100 122.623 120.570 -0.078 0.000 2.537 79 I HA 0.241 4.412 4.170 0.001 0.000 0.276 79 I C -0.607 175.469 176.117 -0.069 0.000 1.063 79 I CA -0.901 60.347 61.300 -0.087 0.000 1.144 79 I CB 0.680 38.604 38.000 -0.128 0.000 1.252 79 I HN 0.424 nan 8.210 nan 0.000 0.480 80 V N 6.643 126.545 119.914 -0.021 0.000 2.341 80 V HA 0.167 4.287 4.120 0.001 0.000 0.248 80 V C 0.994 177.105 176.094 0.027 0.000 1.107 80 V CA -0.221 62.078 62.300 -0.001 0.000 1.069 80 V CB -0.288 31.546 31.823 0.018 0.000 1.177 80 V HN 0.422 nan 8.190 nan 0.000 0.492 81 I N 5.345 125.911 120.570 -0.007 0.000 2.668 81 I HA 0.088 4.259 4.170 0.001 0.000 0.285 81 I C 1.164 177.326 176.117 0.074 0.000 1.168 81 I CA 0.574 61.889 61.300 0.025 0.000 1.424 81 I CB 0.494 38.501 38.000 0.012 0.000 1.377 81 I HN 0.686 nan 8.210 nan 0.000 0.560 82 T N 2.607 117.226 114.554 0.108 0.000 2.922 82 T HA 0.665 5.016 4.350 0.001 0.000 0.281 82 T C 0.182 174.941 174.700 0.098 0.000 1.005 82 T CA -0.760 61.385 62.100 0.074 0.000 0.982 82 T CB 1.695 70.572 68.868 0.015 0.000 1.158 82 T HN 0.619 nan 8.240 nan 0.000 0.566 83 G N -0.856 107.984 108.800 0.067 0.000 2.451 83 G HA2 0.424 4.384 3.960 0.001 0.000 0.303 83 G HA3 0.424 4.384 3.960 0.001 0.000 0.303 83 G C -0.701 174.266 174.900 0.111 0.000 1.166 83 G CA -0.762 44.394 45.100 0.093 0.000 0.884 83 G HN 1.044 nan 8.290 nan 0.000 0.514 84 H N -0.268 118.825 119.070 0.039 0.000 3.157 84 H HA 0.296 4.853 4.556 0.000 0.000 0.299 84 H C 1.561 176.899 175.328 0.017 0.000 0.961 84 H CA 1.466 57.535 56.048 0.035 0.000 1.428 84 H CB 0.267 30.045 29.762 0.026 0.000 1.459 84 H HN 1.022 nan 8.280 nan 0.000 0.566 85 G N 4.412 113.188 108.800 -0.041 0.000 2.198 85 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 85 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 85 G C -0.177 174.725 174.900 0.003 0.000 1.025 85 G CA 0.372 45.473 45.100 0.002 0.000 0.769 85 G HN 0.798 nan 8.290 nan 0.000 0.507 86 D N -0.078 120.309 120.400 -0.021 0.000 2.443 86 D HA 0.520 5.161 4.640 0.001 0.000 0.221 86 D C 1.400 177.641 176.300 -0.098 0.000 1.097 86 D CA -0.180 53.797 54.000 -0.038 0.000 0.865 86 D CB 1.262 42.048 40.800 -0.023 0.000 1.034 86 D HN 0.019 nan 8.370 nan 0.000 0.511 87 V N 5.257 125.116 119.914 -0.092 0.000 2.341 87 V HA 0.038 4.158 4.120 0.001 0.000 0.240 87 V C -0.882 175.133 176.094 -0.132 0.000 1.035 87 V CA 0.517 62.740 62.300 -0.128 0.000 1.033 87 V CB -1.304 30.466 31.823 -0.087 0.000 0.678 87 V HN 0.432 nan 8.190 nan 0.000 0.464 88 P HA -0.219 nan 4.420 nan 0.000 0.216 88 P C 1.876 179.127 177.300 -0.082 0.000 1.150 88 P CA 1.729 64.785 63.100 -0.072 0.000 0.843 88 P CB -0.139 31.534 31.700 -0.046 0.000 0.787 89 M N 0.241 119.789 119.600 -0.087 0.000 2.077 89 M HA -0.032 4.449 4.480 0.001 0.000 0.261 89 M C 1.953 178.178 176.300 -0.124 0.000 1.070 89 M CA 2.238 57.489 55.300 -0.081 0.000 1.125 89 M CB -1.528 31.035 32.600 -0.062 0.000 1.339 89 M HN -0.140 nan 8.290 nan 0.000 0.409 90 A N -0.639 122.050 122.820 -0.219 0.000 2.070 90 A HA -0.003 4.317 4.320 0.001 0.000 0.220 90 A C 2.100 179.484 177.584 -0.333 0.000 1.159 90 A CA 1.756 53.556 52.037 -0.395 0.000 0.656 90 A CB -1.077 17.439 19.000 -0.807 0.000 0.800 90 A HN 0.460 nan 8.150 nan 0.000 0.453 91 V N -0.665 119.119 119.914 -0.217 0.000 2.599 91 V HA -0.068 4.052 4.120 0.001 0.000 0.245 91 V C 2.403 178.455 176.094 -0.069 0.000 1.046 91 V CA 1.462 63.685 62.300 -0.127 0.000 1.065 91 V CB -0.397 31.366 31.823 -0.100 0.000 0.703 91 V HN 0.433 nan 8.190 nan 0.000 0.464 92 E N 0.644 120.805 120.200 -0.066 0.000 2.150 92 E HA -0.092 4.259 4.350 0.001 0.000 0.193 92 E C 2.310 178.896 176.600 -0.023 0.000 0.985 92 E CA 1.321 57.699 56.400 -0.037 0.000 0.814 92 E CB -0.206 29.474 29.700 -0.034 0.000 0.752 92 E HN 0.536 nan 8.360 nan 0.000 0.466 93 A N 0.736 123.538 122.820 -0.030 0.000 1.930 93 A HA -0.113 4.207 4.320 0.001 0.000 0.217 93 A C 2.087 179.681 177.584 0.016 0.000 1.175 93 A CA 1.117 53.151 52.037 -0.005 0.000 0.627 93 A CB -0.258 18.742 19.000 0.000 0.000 0.815 93 A HN 0.135 nan 8.150 nan 0.000 0.443 94 M N -0.891 118.722 119.600 0.023 0.000 2.492 94 M HA 0.025 4.505 4.480 0.001 0.000 0.262 94 M C 1.733 178.049 176.300 0.026 0.000 1.090 94 M CA 1.189 56.516 55.300 0.045 0.000 1.110 94 M CB -0.813 31.829 32.600 0.070 0.000 1.407 94 M HN 0.436 nan 8.290 nan 0.000 0.470 95 K N 0.377 120.784 120.400 0.011 0.000 2.404 95 K HA 0.204 4.524 4.320 0.001 0.000 0.194 95 K C 1.028 177.634 176.600 0.010 0.000 1.023 95 K CA 0.259 56.551 56.287 0.009 0.000 1.094 95 K CB 0.316 32.816 32.500 -0.000 0.000 0.841 95 K HN 0.169 nan 8.250 nan 0.000 0.523 96 A N -0.327 122.500 122.820 0.011 0.000 2.574 96 A HA 0.410 4.730 4.320 0.001 0.000 0.283 96 A C 0.952 178.546 177.584 0.017 0.000 1.270 96 A CA 0.179 52.224 52.037 0.012 0.000 0.945 96 A CB 0.071 19.076 19.000 0.009 0.000 1.127 96 A HN 0.351 nan 8.150 nan 0.000 0.522 97 G N -1.227 107.586 108.800 0.021 0.000 2.195 97 G HA2 0.077 4.037 3.960 0.001 0.000 0.246 97 G HA3 0.077 4.037 3.960 0.001 0.000 0.246 97 G C 0.595 175.507 174.900 0.019 0.000 0.984 97 G CA 0.078 45.192 45.100 0.024 0.000 0.633 97 G HN 1.748 nan 8.290 nan 0.000 0.525 98 A N 0.230 123.059 122.820 0.016 0.000 2.546 98 A HA 0.577 4.898 4.320 0.001 0.000 0.243 98 A C 1.634 179.215 177.584 -0.005 0.000 1.063 98 A CA 0.767 52.808 52.037 0.007 0.000 0.757 98 A CB 0.686 19.701 19.000 0.025 0.000 0.991 98 A HN 1.038 nan 8.150 nan 0.000 0.503 99 V N 1.920 121.800 119.914 -0.058 0.000 2.667 99 V HA -0.003 4.117 4.120 0.001 0.000 0.252 99 V C 0.864 176.900 176.094 -0.097 0.000 1.065 99 V CA 2.257 64.482 62.300 -0.124 0.000 1.083 99 V CB -1.026 30.623 31.823 -0.291 0.000 0.692 99 V HN 1.035 nan 8.190 nan 0.000 0.468 100 D N -2.579 117.782 120.400 -0.066 0.000 2.970 100 D HA 0.473 5.114 4.640 0.001 0.000 0.344 100 D C -1.300 175.019 176.300 0.031 0.000 1.365 100 D CA -0.356 53.594 54.000 -0.082 0.000 0.910 100 D CB 1.589 42.277 40.800 -0.188 0.000 1.445 100 D HN -0.009 nan 8.370 nan 0.000 0.532 101 F N -0.856 119.047 119.950 -0.079 0.000 2.779 101 F HA 0.761 5.288 4.527 0.000 0.000 0.316 101 F C -1.996 173.748 175.800 -0.093 0.000 1.164 101 F CA -0.938 57.015 58.000 -0.077 0.000 0.924 101 F CB 1.152 40.121 39.000 -0.051 0.000 1.348 101 F HN 0.141 nan 8.300 nan 0.000 0.467 102 I N 1.955 122.654 120.570 0.215 0.000 2.590 102 I HA 0.189 4.360 4.170 0.001 0.000 0.283 102 I C -0.758 175.498 176.117 0.232 0.000 1.154 102 I CA -0.354 60.969 61.300 0.039 0.000 1.067 102 I CB 1.472 39.334 38.000 -0.230 0.000 1.243 102 I HN 0.847 nan 8.210 nan 0.000 0.451 103 E N 5.994 126.377 120.200 0.306 0.000 2.360 103 E HA 0.179 4.529 4.350 0.001 0.000 0.269 103 E C -0.430 176.310 176.600 0.233 0.000 1.022 103 E CA -0.276 56.261 56.400 0.227 0.000 0.887 103 E CB 1.175 30.970 29.700 0.159 0.000 0.990 103 E HN 0.392 nan 8.360 nan 0.000 0.426 104 K N 4.649 125.191 120.400 0.238 0.000 2.118 104 K HA 0.305 4.626 4.320 0.001 0.000 0.264 104 K C -2.225 174.506 176.600 0.219 0.000 1.000 104 K CA -1.681 54.760 56.287 0.256 0.000 0.929 104 K CB 0.897 33.522 32.500 0.208 0.000 1.021 104 K HN 0.393 nan 8.250 nan 0.000 0.463 105 P HA 0.208 nan 4.420 nan 0.000 0.277 105 P C -1.041 176.306 177.300 0.079 0.000 1.276 105 P CA -0.352 62.746 63.100 -0.004 0.000 0.788 105 P CB 0.354 32.024 31.700 -0.051 0.000 1.114 106 F N -3.322 116.643 119.950 0.025 0.000 2.678 106 F HA 0.612 5.139 4.527 0.000 0.000 0.308 106 F C -0.940 174.857 175.800 -0.006 0.000 1.118 106 F CA -1.226 56.777 58.000 0.005 0.000 0.959 106 F CB 0.910 39.907 39.000 -0.005 0.000 1.305 106 F HN 0.236 nan 8.300 nan 0.000 0.443 107 E N 1.073 121.404 120.200 0.219 0.000 2.243 107 E HA 0.284 4.634 4.350 0.001 0.000 0.260 107 E C -0.303 176.426 176.600 0.215 0.000 0.985 107 E CA -0.265 56.210 56.400 0.124 0.000 0.858 107 E CB 1.089 30.818 29.700 0.048 0.000 1.210 107 E HN 0.708 nan 8.360 nan 0.000 0.411 108 D N 1.381 121.854 120.400 0.121 0.000 2.269 108 D HA -0.272 4.368 4.640 0.001 0.000 0.191 108 D C 1.540 177.869 176.300 0.048 0.000 1.007 108 D CA 2.609 56.658 54.000 0.082 0.000 0.855 108 D CB -1.171 39.645 40.800 0.026 0.000 0.979 108 D HN 0.591 nan 8.370 nan 0.000 0.452 109 T N 1.252 115.828 114.554 0.038 0.000 2.572 109 T HA -0.223 4.127 4.350 0.001 0.000 0.258 109 T C 2.247 176.948 174.700 0.002 0.000 1.154 109 T CA 2.431 64.544 62.100 0.022 0.000 1.157 109 T CB -0.745 68.137 68.868 0.024 0.000 0.856 109 T HN 0.038 nan 8.240 nan 0.000 0.443 110 V N 0.526 120.445 119.914 0.008 0.000 2.358 110 V HA -0.101 4.019 4.120 0.001 0.000 0.246 110 V C 2.327 178.354 176.094 -0.111 0.000 1.047 110 V CA 1.446 63.722 62.300 -0.039 0.000 1.035 110 V CB -0.547 31.262 31.823 -0.023 0.000 0.658 110 V HN 0.366 nan 8.190 nan 0.000 0.452 111 I N -0.223 120.265 120.570 -0.138 0.000 2.252 111 I HA -0.176 3.995 4.170 0.001 0.000 0.245 111 I C 2.093 178.083 176.117 -0.212 0.000 1.102 111 I CA 1.491 62.626 61.300 -0.275 0.000 1.385 111 I CB -0.246 37.492 38.000 -0.437 0.000 1.064 111 I HN 0.174 nan 8.210 nan 0.000 0.414 112 I N 0.102 120.575 120.570 -0.161 0.000 2.179 112 I HA -0.296 3.874 4.170 0.001 0.000 0.242 112 I C 2.441 178.543 176.117 -0.025 0.000 1.088 112 I CA 1.652 62.858 61.300 -0.157 0.000 1.357 112 I CB -0.696 37.272 38.000 -0.054 0.000 1.051 112 I HN 0.289 nan 8.210 nan 0.000 0.409 113 E N 2.019 122.208 120.200 -0.018 0.000 2.021 113 E HA -0.257 4.094 4.350 0.001 0.000 0.200 113 E C 2.119 178.703 176.600 -0.027 0.000 1.015 113 E CA 2.264 58.662 56.400 -0.003 0.000 0.824 113 E CB -0.496 29.191 29.700 -0.022 0.000 0.762 113 E HN 0.359 nan 8.360 nan 0.000 0.454 114 A N 0.463 123.234 122.820 -0.081 0.000 1.958 114 A HA -0.217 4.104 4.320 0.001 0.000 0.221 114 A C 2.532 180.067 177.584 -0.082 0.000 1.178 114 A CA 1.983 53.955 52.037 -0.109 0.000 0.642 114 A CB -0.943 17.954 19.000 -0.172 0.000 0.816 114 A HN 0.442 nan 8.150 nan 0.000 0.453 115 I N -0.874 119.660 120.570 -0.060 0.000 2.315 115 I HA -0.238 3.932 4.170 0.001 0.000 0.248 115 I C 2.467 178.644 176.117 0.099 0.000 1.117 115 I CA 1.566 62.873 61.300 0.011 0.000 1.404 115 I CB -0.335 37.670 38.000 0.010 0.000 1.071 115 I HN 0.416 nan 8.210 nan 0.000 0.419 116 E N 0.476 120.746 120.200 0.117 0.000 2.106 116 E HA -0.171 4.179 4.350 0.001 0.000 0.192 116 E C 2.222 178.830 176.600 0.014 0.000 0.984 116 E CA 0.796 57.257 56.400 0.101 0.000 0.806 116 E CB 0.003 29.778 29.700 0.125 0.000 0.750 116 E HN 0.401 nan 8.360 nan 0.000 0.458 117 R N 0.060 120.558 120.500 -0.003 0.000 2.235 117 R HA 0.022 4.363 4.340 0.001 0.000 0.213 117 R C 2.015 178.290 176.300 -0.042 0.000 1.059 117 R CA 0.799 56.892 56.100 -0.011 0.000 0.997 117 R CB 0.028 30.309 30.300 -0.030 0.000 0.884 117 R HN 0.082 nan 8.270 nan 0.000 0.462 118 A N 1.021 123.791 122.820 -0.083 0.000 1.984 118 A HA -0.064 4.256 4.320 0.001 0.000 0.214 118 A C 1.966 179.515 177.584 -0.058 0.000 1.173 118 A CA 0.937 52.880 52.037 -0.157 0.000 0.673 118 A CB -0.101 18.828 19.000 -0.118 0.000 0.830 118 A HN 0.308 nan 8.150 nan 0.000 0.453 119 S N -0.149 115.516 115.700 -0.058 0.000 2.727 119 S HA -0.006 4.464 4.470 0.001 0.000 0.226 119 S C 1.026 175.548 174.600 -0.131 0.000 0.963 119 S CA 0.960 59.050 58.200 -0.183 0.000 0.950 119 S CB -0.296 62.570 63.200 -0.556 0.000 0.779 119 S HN 0.653 nan 8.310 nan 0.000 0.532 120 E N 0.533 120.747 120.200 0.024 0.000 2.079 120 E HA 0.010 4.360 4.350 0.001 0.000 0.191 120 E C 0.940 177.605 176.600 0.109 0.000 0.961 120 E CA 0.563 57.006 56.400 0.071 0.000 0.823 120 E CB -0.233 29.557 29.700 0.149 0.000 0.789 120 E HN 0.612 nan 8.360 nan 0.000 0.459 121 H N 0.521 119.565 119.070 -0.043 0.000 2.565 121 H HA -0.007 4.549 4.556 0.000 0.000 0.285 121 H C 1.166 176.484 175.328 -0.018 0.000 1.064 121 H CA 0.437 56.470 56.048 -0.024 0.000 1.196 121 H CB -0.355 29.399 29.762 -0.012 0.000 1.332 121 H HN 0.114 nan 8.280 nan 0.000 0.621 122 L N -0.818 120.446 121.223 0.069 0.000 2.575 122 L HA 0.105 4.446 4.340 0.001 0.000 0.188 122 L C 0.717 177.592 176.870 0.008 0.000 1.290 122 L CA -0.093 54.767 54.840 0.034 0.000 2.165 122 L CB -0.128 41.933 42.059 0.003 0.000 1.984 122 L HN 0.173 nan 8.230 nan 0.000 1.006 123 V N 0.000 119.907 119.914 -0.011 0.000 2.409 123 V HA 0.000 4.120 4.120 0.001 0.000 0.244 123 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 123 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556