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 3knm_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.281 176.300 -0.032 0.000 0.893 2 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 H N 1.633 120.705 119.070 0.002 0.000 2.998 3 H HA 0.197 4.753 4.556 -0.000 0.000 0.353 3 H C 0.449 175.779 175.328 0.002 0.000 1.099 3 H CA 0.915 56.964 56.048 0.002 0.000 1.393 3 H CB 0.376 30.140 29.762 0.002 0.000 1.343 3 H HN 0.389 nan 8.280 nan 0.000 0.609 4 L N 1.133 122.427 121.223 0.118 0.000 0.586 4 L HA -0.234 4.106 4.340 -0.000 0.000 0.356 4 L C 0.009 176.903 176.870 0.040 0.000 1.007 4 L CA 0.323 55.201 54.840 0.064 0.000 1.223 4 L CB -0.333 41.758 42.059 0.053 0.000 0.020 4 L HN 1.107 nan 8.230 nan 0.000 0.091 5 K N -0.373 120.045 120.400 0.030 0.000 2.692 5 K HA -0.021 4.299 4.320 -0.000 0.000 0.174 5 K C -0.479 176.133 176.600 0.021 0.000 1.329 5 K CA 0.753 57.053 56.287 0.020 0.000 0.654 5 K CB -1.040 31.470 32.500 0.016 0.000 2.654 5 K HN 0.975 nan 8.250 nan 0.000 0.631 6 S N -0.855 114.860 115.700 0.026 0.000 2.709 6 S HA 0.717 5.187 4.470 -0.000 0.000 0.302 6 S C 0.488 175.103 174.600 0.025 0.000 1.127 6 S CA -0.513 57.702 58.200 0.026 0.000 0.905 6 S CB 1.702 64.920 63.200 0.030 0.000 1.151 6 S HN 0.253 nan 8.310 nan 0.000 0.510 7 G N 2.010 110.825 108.800 0.026 0.000 2.195 7 G HA2 0.255 4.215 3.960 -0.000 0.000 0.264 7 G HA3 0.255 4.215 3.960 -0.000 0.000 0.264 7 G C 0.365 175.282 174.900 0.030 0.000 1.148 7 G CA -0.230 44.888 45.100 0.029 0.000 1.023 7 G HN 0.632 nan 8.290 nan 0.000 0.429 8 R N 0.936 121.453 120.500 0.028 0.000 2.305 8 R HA -0.217 4.123 4.340 -0.000 0.000 0.303 8 R C 1.163 177.480 176.300 0.028 0.000 0.969 8 R CA 1.046 57.161 56.100 0.026 0.000 1.020 8 R CB -0.109 30.205 30.300 0.024 0.000 0.784 8 R HN 0.986 nan 8.270 nan 0.000 0.428 9 K N 1.071 121.483 120.400 0.020 0.000 2.619 9 K HA -0.022 4.298 4.320 -0.000 0.000 0.278 9 K C -0.268 176.349 176.600 0.030 0.000 0.969 9 K CA 0.738 57.034 56.287 0.016 0.000 1.042 9 K CB 0.114 32.618 32.500 0.006 0.000 0.845 9 K HN 0.461 nan 8.250 nan 0.000 0.497 10 L N 1.974 123.199 121.223 0.003 0.000 2.811 10 L HA 0.178 4.518 4.340 -0.000 0.000 0.251 10 L C -1.039 175.802 176.870 -0.050 0.000 0.971 10 L CA -0.593 54.236 54.840 -0.019 0.000 0.990 10 L CB 1.463 43.503 42.059 -0.033 0.000 1.320 10 L HN 0.749 nan 8.230 nan 0.000 0.473 11 N N 4.197 122.857 118.700 -0.066 0.000 2.904 11 N HA 0.571 5.311 4.740 -0.000 0.000 0.257 11 N C -0.943 174.492 175.510 -0.125 0.000 1.363 11 N CA -0.229 52.774 53.050 -0.077 0.000 0.856 11 N CB 0.817 39.272 38.487 -0.054 0.000 1.166 11 N HN 0.684 nan 8.380 nan 0.000 0.499 12 R N -0.006 120.410 120.500 -0.141 0.000 3.139 12 R HA 0.051 4.391 4.340 -0.000 0.000 0.287 12 R C -1.109 175.108 176.300 -0.139 0.000 0.978 12 R CA -0.830 55.155 56.100 -0.192 0.000 0.837 12 R CB 0.424 30.421 30.300 -0.506 0.000 1.330 12 R HN 0.523 nan 8.270 nan 0.000 0.527 13 H N -0.276 118.815 119.070 0.036 0.000 2.603 13 H HA 0.312 4.868 4.556 0.000 0.000 0.370 13 H C 1.207 176.519 175.328 -0.027 0.000 1.225 13 H CA -0.060 55.988 56.048 0.000 0.000 1.410 13 H CB 0.680 30.451 29.762 0.014 0.000 1.495 13 H HN 0.706 nan 8.280 nan 0.000 0.602 14 S N 1.707 117.505 115.700 0.162 0.000 2.355 14 S HA -0.386 4.084 4.470 -0.000 0.000 0.318 14 S C 2.202 176.834 174.600 0.053 0.000 1.057 14 S CA 2.932 61.166 58.200 0.056 0.000 1.684 14 S CB -1.669 61.556 63.200 0.041 0.000 1.408 14 S HN 1.013 nan 8.310 nan 0.000 0.465 15 S N 2.216 118.010 115.700 0.157 0.000 2.407 15 S HA -0.400 4.070 4.470 -0.000 0.000 0.244 15 S C 1.900 176.554 174.600 0.090 0.000 1.077 15 S CA 2.185 60.460 58.200 0.125 0.000 1.159 15 S CB -1.722 61.583 63.200 0.176 0.000 1.045 15 S HN 0.876 nan 8.310 nan 0.000 0.438 16 H N 2.379 121.417 119.070 -0.052 0.000 2.293 16 H HA 0.047 4.603 4.556 0.000 0.000 0.300 16 H C 2.385 177.554 175.328 -0.264 0.000 1.082 16 H CA 2.294 58.198 56.048 -0.240 0.000 1.308 16 H CB -0.692 28.675 29.762 -0.657 0.000 1.375 16 H HN 0.527 nan 8.280 nan 0.000 0.495 17 R N 0.109 120.399 120.500 -0.349 0.000 2.200 17 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 17 R C 2.181 178.059 176.300 -0.703 0.000 1.127 17 R CA 1.152 56.941 56.100 -0.517 0.000 0.989 17 R CB -0.196 29.858 30.300 -0.411 0.000 0.869 17 R HN 0.417 nan 8.270 nan 0.000 0.459 18 L N -0.062 120.885 121.223 -0.459 0.000 2.116 18 L HA 0.132 4.472 4.340 -0.000 0.000 0.200 18 L C 2.084 178.770 176.870 -0.308 0.000 1.084 18 L CA 2.047 56.603 54.840 -0.473 0.000 0.766 18 L CB -1.424 40.501 42.059 -0.223 0.000 0.930 18 L HN 0.251 nan 8.230 nan 0.000 0.453 19 A N 0.428 123.172 122.820 -0.127 0.000 2.032 19 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 19 A C 2.214 179.786 177.584 -0.019 0.000 1.165 19 A CA 1.947 53.971 52.037 -0.021 0.000 0.645 19 A CB -0.875 18.151 19.000 0.042 0.000 0.807 19 A HN 0.593 nan 8.150 nan 0.000 0.453 20 L N -1.091 120.068 121.223 -0.107 0.000 1.994 20 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 20 L C 2.348 179.262 176.870 0.073 0.000 1.071 20 L CA 2.048 56.857 54.840 -0.053 0.000 0.745 20 L CB -0.934 41.027 42.059 -0.164 0.000 0.892 20 L HN 0.537 nan 8.230 nan 0.000 0.431 21 Y N -0.343 119.800 120.300 -0.261 0.000 2.165 21 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 21 Y C 2.737 178.580 175.900 -0.096 0.000 1.155 21 Y CA 0.988 58.862 58.100 -0.376 0.000 1.164 21 Y CB -0.266 37.563 38.460 -1.052 0.000 0.978 21 Y HN 0.257 nan 8.280 nan 0.000 0.513 22 R N 0.592 121.194 120.500 0.170 0.000 2.075 22 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 22 R C 1.581 177.996 176.300 0.190 0.000 1.140 22 R CA 1.694 57.978 56.100 0.308 0.000 0.928 22 R CB -0.669 29.764 30.300 0.222 0.000 0.834 22 R HN 0.474 nan 8.270 nan 0.000 0.429 23 N N 0.591 119.364 118.700 0.123 0.000 2.651 23 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 23 N C 1.416 176.984 175.510 0.097 0.000 1.149 23 N CA 0.300 53.408 53.050 0.097 0.000 0.933 23 N CB 0.139 38.672 38.487 0.076 0.000 0.974 23 N HN 0.365 nan 8.380 nan 0.000 0.448 24 Q N 0.477 120.346 119.800 0.116 0.000 2.389 24 Q HA 0.132 4.472 4.340 -0.000 0.000 0.198 24 Q C 2.334 178.405 176.000 0.117 0.000 0.967 24 Q CA 0.436 56.297 55.803 0.096 0.000 0.863 24 Q CB -0.324 28.457 28.738 0.072 0.000 0.987 24 Q HN 0.286 nan 8.270 nan 0.000 0.557 25 A N 2.316 125.243 122.820 0.178 0.000 1.896 25 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 25 A C 2.080 179.724 177.584 0.100 0.000 1.206 25 A CA 2.266 54.403 52.037 0.166 0.000 0.647 25 A CB -0.600 18.545 19.000 0.242 0.000 0.828 25 A HN 0.256 nan 8.150 nan 0.000 0.455 26 K N -0.610 119.852 120.400 0.103 0.000 2.001 26 K HA -0.144 4.176 4.320 -0.000 0.000 0.214 26 K C 2.481 179.129 176.600 0.081 0.000 1.050 26 K CA 1.763 58.093 56.287 0.072 0.000 0.934 26 K CB -0.353 32.191 32.500 0.073 0.000 0.718 26 K HN 0.464 nan 8.250 nan 0.000 0.443 27 S N 1.415 117.182 115.700 0.113 0.000 2.374 27 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 27 S C 1.776 176.501 174.600 0.209 0.000 1.037 27 S CA 1.050 59.360 58.200 0.182 0.000 1.024 27 S CB -0.288 62.997 63.200 0.142 0.000 0.861 27 S HN 0.255 nan 8.310 nan 0.000 0.456 28 L N 0.849 122.147 121.223 0.126 0.000 1.961 28 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 28 L C 1.994 178.918 176.870 0.091 0.000 1.072 28 L CA 1.646 56.548 54.840 0.103 0.000 0.749 28 L CB -0.548 41.552 42.059 0.068 0.000 0.889 28 L HN 0.292 nan 8.230 nan 0.000 0.432 29 L N -0.222 121.034 121.223 0.055 0.000 2.261 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 29 L C 2.507 179.380 176.870 0.006 0.000 1.114 29 L CA 1.650 56.505 54.840 0.025 0.000 0.777 29 L CB -1.333 40.725 42.059 -0.002 0.000 0.910 29 L HN 0.250 nan 8.230 nan 0.000 0.440 30 T N -2.323 112.224 114.554 -0.011 0.000 2.978 30 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 30 T C 1.520 176.069 174.700 -0.250 0.000 1.063 30 T CA 1.012 63.023 62.100 -0.149 0.000 1.140 30 T CB -0.018 68.714 68.868 -0.227 0.000 0.886 30 T HN 0.440 nan 8.240 nan 0.000 0.470 31 H N -1.527 117.558 119.070 0.024 0.000 2.927 31 H HA 0.343 4.899 4.556 -0.000 0.000 0.255 31 H C 1.889 177.233 175.328 0.027 0.000 0.974 31 H CA 0.717 56.779 56.048 0.023 0.000 1.199 31 H CB 1.075 30.849 29.762 0.020 0.000 1.447 31 H HN 0.484 nan 8.280 nan 0.000 0.467 32 G N 1.526 110.417 108.800 0.152 0.000 4.686 32 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 32 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 32 G C 0.344 175.295 174.900 0.086 0.000 1.589 32 G CA -0.072 45.091 45.100 0.105 0.000 1.172 32 G HN 0.282 nan 8.290 nan 0.000 0.660 33 R N 0.544 121.090 120.500 0.076 0.000 2.457 33 R HA 0.753 5.093 4.340 -0.000 0.000 0.284 33 R C -0.438 175.873 176.300 0.018 0.000 1.024 33 R CA -0.323 55.799 56.100 0.037 0.000 1.025 33 R CB 0.933 31.245 30.300 0.020 0.000 1.063 33 R HN 0.332 nan 8.270 nan 0.000 0.493 34 I N 1.313 121.883 120.570 -0.000 0.000 2.752 34 I HA 0.240 4.410 4.170 -0.000 0.000 0.295 34 I C -0.816 175.286 176.117 -0.025 0.000 1.219 34 I CA -0.474 60.812 61.300 -0.023 0.000 1.030 34 I CB 2.475 40.478 38.000 0.006 0.000 1.259 34 I HN 0.578 nan 8.210 nan 0.000 0.423 35 T N 4.696 119.228 114.554 -0.037 0.000 2.833 35 T HA 0.655 5.005 4.350 -0.000 0.000 0.297 35 T C 0.180 174.864 174.700 -0.026 0.000 1.015 35 T CA -0.478 61.604 62.100 -0.029 0.000 0.963 35 T CB 1.229 70.079 68.868 -0.030 0.000 0.955 35 T HN 0.735 nan 8.240 nan 0.000 0.449 36 T N -0.605 113.935 114.554 -0.024 0.000 2.676 36 T HA 0.643 4.993 4.350 -0.000 0.000 0.269 36 T C 0.296 174.982 174.700 -0.024 0.000 0.952 36 T CA -0.920 61.166 62.100 -0.024 0.000 1.040 36 T CB 1.150 70.002 68.868 -0.027 0.000 1.352 36 T HN 0.420 nan 8.240 nan 0.000 0.554 37 T N 0.379 114.918 114.554 -0.025 0.000 2.884 37 T HA 0.277 4.627 4.350 -0.000 0.000 0.298 37 T C 1.600 176.282 174.700 -0.030 0.000 0.998 37 T CA -0.345 61.740 62.100 -0.024 0.000 1.124 37 T CB 0.124 68.979 68.868 -0.023 0.000 0.931 37 T HN 0.448 nan 8.240 nan 0.000 0.531 38 V N 6.770 126.667 119.914 -0.027 0.000 2.226 38 V HA -0.202 3.918 4.120 -0.000 0.000 0.254 38 V C -0.402 175.669 176.094 -0.037 0.000 1.065 38 V CA 2.440 64.722 62.300 -0.029 0.000 1.039 38 V CB -1.880 29.929 31.823 -0.024 0.000 0.653 38 V HN 0.782 nan 8.190 nan 0.000 0.450 39 P HA -0.207 nan 4.420 nan 0.000 0.213 39 P C 1.743 179.006 177.300 -0.061 0.000 1.170 39 P CA 1.814 64.890 63.100 -0.041 0.000 0.902 39 P CB -0.122 31.560 31.700 -0.031 0.000 0.789 40 K N -0.640 119.726 120.400 -0.058 0.000 2.077 40 K HA -0.249 4.071 4.320 -0.000 0.000 0.213 40 K C 2.016 178.547 176.600 -0.114 0.000 1.051 40 K CA 2.041 58.282 56.287 -0.077 0.000 0.929 40 K CB -0.746 31.724 32.500 -0.050 0.000 0.715 40 K HN 0.020 nan 8.250 nan 0.000 0.451 41 A N 0.919 123.691 122.820 -0.081 0.000 1.897 41 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 41 A C 1.809 179.342 177.584 -0.085 0.000 1.181 41 A CA 1.415 53.408 52.037 -0.075 0.000 0.620 41 A CB -0.302 18.670 19.000 -0.048 0.000 0.821 41 A HN 0.230 nan 8.150 nan 0.000 0.443 42 K N -0.620 119.734 120.400 -0.075 0.000 2.211 42 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 42 K C 1.937 178.479 176.600 -0.096 0.000 1.047 42 K CA 1.608 57.853 56.287 -0.069 0.000 0.935 42 K CB -0.018 32.450 32.500 -0.053 0.000 0.728 42 K HN 0.535 nan 8.250 nan 0.000 0.452 43 E N 1.238 121.346 120.200 -0.154 0.000 2.042 43 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 43 E C 1.842 178.270 176.600 -0.286 0.000 0.974 43 E CA 0.326 56.579 56.400 -0.245 0.000 0.806 43 E CB -0.198 29.269 29.700 -0.390 0.000 0.769 43 E HN 0.058 nan 8.360 nan 0.000 0.451 44 L N 0.904 121.942 121.223 -0.307 0.000 2.123 44 L HA -0.375 3.965 4.340 -0.000 0.000 0.217 44 L C 2.178 179.015 176.870 -0.055 0.000 1.081 44 L CA 1.811 56.534 54.840 -0.194 0.000 0.772 44 L CB -0.378 41.616 42.059 -0.108 0.000 0.890 44 L HN 0.257 nan 8.230 nan 0.000 0.437 45 R N -0.827 119.640 120.500 -0.056 0.000 2.326 45 R HA -0.254 4.086 4.340 -0.000 0.000 0.216 45 R C 2.058 178.374 176.300 0.025 0.000 1.064 45 R CA 1.796 57.886 56.100 -0.017 0.000 0.827 45 R CB -1.413 28.869 30.300 -0.029 0.000 0.809 45 R HN 0.515 nan 8.270 nan 0.000 0.430 46 G N 0.861 109.679 108.800 0.030 0.000 2.606 46 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.221 46 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.221 46 G C 1.257 176.249 174.900 0.154 0.000 1.152 46 G CA 1.206 46.355 45.100 0.082 0.000 0.765 46 G HN 0.255 nan 8.290 nan 0.000 0.595 47 F N 1.025 120.956 119.950 -0.032 0.000 2.000 47 F HA -0.162 4.365 4.527 -0.000 0.000 0.296 47 F C 2.928 178.743 175.800 0.025 0.000 1.159 47 F CA 1.748 59.744 58.000 -0.007 0.000 1.183 47 F CB -0.938 38.036 39.000 -0.043 0.000 0.959 47 F HN 0.024 nan 8.300 nan 0.000 0.490 48 V N 0.480 120.432 119.914 0.062 0.000 2.231 48 V HA -0.395 3.725 4.120 -0.000 0.000 0.248 48 V C 2.157 178.225 176.094 -0.042 0.000 1.054 48 V CA 2.454 64.728 62.300 -0.043 0.000 1.015 48 V CB -0.839 30.989 31.823 0.008 0.000 0.638 48 V HN 0.370 nan 8.190 nan 0.000 0.444 49 D N -1.324 119.089 120.400 0.022 0.000 2.263 49 D HA -0.301 4.339 4.640 -0.000 0.000 0.193 49 D C 1.943 178.276 176.300 0.054 0.000 1.013 49 D CA 2.233 56.279 54.000 0.076 0.000 0.892 49 D CB -0.185 40.679 40.800 0.106 0.000 0.909 49 D HN 0.786 nan 8.370 nan 0.000 0.449 50 H N -1.493 117.540 119.070 -0.062 0.000 2.343 50 H HA -0.012 4.544 4.556 -0.000 0.000 0.303 50 H C 1.923 177.161 175.328 -0.149 0.000 1.068 50 H CA 0.929 56.936 56.048 -0.068 0.000 1.359 50 H CB -0.076 29.633 29.762 -0.088 0.000 1.402 50 H HN 0.035 nan 8.280 nan 0.000 0.515 51 L N 0.710 121.952 121.223 0.031 0.000 1.989 51 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 51 L C 2.320 179.045 176.870 -0.243 0.000 1.071 51 L CA 1.121 55.900 54.840 -0.101 0.000 0.749 51 L CB -0.803 41.127 42.059 -0.215 0.000 0.890 51 L HN 0.445 nan 8.230 nan 0.000 0.431 52 I N -0.597 119.819 120.570 -0.257 0.000 2.113 52 I HA -0.409 3.761 4.170 -0.000 0.000 0.242 52 I C 2.552 178.404 176.117 -0.442 0.000 1.064 52 I CA 2.014 63.103 61.300 -0.352 0.000 1.320 52 I CB -1.629 36.112 38.000 -0.432 0.000 1.028 52 I HN 0.506 nan 8.210 nan 0.000 0.406 53 H N 0.489 119.208 119.070 -0.584 0.000 2.524 53 H HA -0.075 4.481 4.556 0.000 0.000 0.282 53 H C 2.103 177.238 175.328 -0.322 0.000 1.016 53 H CA 0.688 56.434 56.048 -0.503 0.000 1.270 53 H CB 0.355 29.916 29.762 -0.336 0.000 1.394 53 H HN 0.225 nan 8.280 nan 0.000 0.568 54 L N 0.437 121.435 121.223 -0.377 0.000 2.341 54 L HA 0.149 4.489 4.340 -0.000 0.000 0.214 54 L C 2.304 179.027 176.870 -0.244 0.000 1.115 54 L CA 1.133 55.785 54.840 -0.314 0.000 0.820 54 L CB -0.246 41.703 42.059 -0.182 0.000 0.944 54 L HN 0.208 nan 8.230 nan 0.000 0.452 55 A N -1.370 121.232 122.820 -0.365 0.000 2.218 55 A HA -0.018 4.302 4.320 -0.000 0.000 0.209 55 A C 2.097 179.644 177.584 -0.062 0.000 1.168 55 A CA 0.414 52.185 52.037 -0.442 0.000 0.804 55 A CB -0.332 18.121 19.000 -0.912 0.000 0.834 55 A HN 0.358 nan 8.150 nan 0.000 0.482 56 K N 0.107 120.407 120.400 -0.167 0.000 2.362 56 K HA -0.070 4.250 4.320 -0.000 0.000 0.200 56 K C 0.169 176.747 176.600 -0.037 0.000 1.046 56 K CA 0.816 57.044 56.287 -0.098 0.000 0.952 56 K CB -0.011 32.383 32.500 -0.176 0.000 0.753 56 K HN 0.600 nan 8.250 nan 0.000 0.466 57 R N -0.460 120.026 120.500 -0.023 0.000 2.860 57 R HA 0.242 4.582 4.340 -0.000 0.000 0.282 57 R C 0.826 177.195 176.300 0.114 0.000 1.408 57 R CA -0.308 55.802 56.100 0.017 0.000 1.636 57 R CB 0.417 30.697 30.300 -0.034 0.000 1.187 57 R HN -0.080 nan 8.270 nan 0.000 0.611 58 G N 1.753 110.635 108.800 0.136 0.000 3.012 58 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.221 58 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.221 58 G C 0.242 175.046 174.900 -0.160 0.000 1.083 58 G CA 0.946 46.045 45.100 -0.000 0.000 0.696 58 G HN 0.839 nan 8.290 nan 0.000 0.631 59 D N -0.570 119.811 120.400 -0.032 0.000 2.515 59 D HA -0.046 4.594 4.640 -0.000 0.000 0.232 59 D C 1.610 177.885 176.300 -0.041 0.000 1.157 59 D CA -0.537 53.444 54.000 -0.032 0.000 0.871 59 D CB 0.653 41.469 40.800 0.027 0.000 1.200 59 D HN -0.104 nan 8.370 nan 0.000 0.466 60 L N 1.562 122.758 121.223 -0.044 0.000 2.010 60 L HA -0.306 4.034 4.340 -0.000 0.000 0.219 60 L C 1.948 178.861 176.870 0.071 0.000 1.077 60 L CA 2.381 57.204 54.840 -0.028 0.000 0.773 60 L CB -1.325 40.730 42.059 -0.007 0.000 0.892 60 L HN 0.792 nan 8.230 nan 0.000 0.436 61 H N 0.114 119.184 119.070 -0.000 0.000 2.385 61 H HA -0.245 4.311 4.556 -0.000 0.000 0.291 61 H C 2.151 177.521 175.328 0.071 0.000 1.073 61 H CA 2.750 58.815 56.048 0.029 0.000 1.142 61 H CB -0.606 29.171 29.762 0.026 0.000 1.377 61 H HN 0.458 nan 8.280 nan 0.000 0.567 62 A N 0.800 123.689 122.820 0.114 0.000 1.940 62 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 62 A C 2.534 180.266 177.584 0.246 0.000 1.190 62 A CA 2.389 54.490 52.037 0.108 0.000 0.647 62 A CB -0.950 18.172 19.000 0.203 0.000 0.821 62 A HN 0.595 nan 8.150 nan 0.000 0.457 63 R N -0.622 120.067 120.500 0.314 0.000 2.096 63 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 63 R C 2.342 178.764 176.300 0.203 0.000 1.127 63 R CA 1.603 57.941 56.100 0.397 0.000 0.968 63 R CB -0.220 30.031 30.300 -0.081 0.000 0.861 63 R HN 0.579 nan 8.270 nan 0.000 0.440 64 R N -0.152 120.394 120.500 0.076 0.000 2.119 64 R HA -0.060 4.280 4.340 -0.000 0.000 0.222 64 R C 2.173 178.468 176.300 -0.008 0.000 1.088 64 R CA 0.539 56.658 56.100 0.032 0.000 0.984 64 R CB -0.170 30.145 30.300 0.024 0.000 0.884 64 R HN 0.144 nan 8.270 nan 0.000 0.447 65 L N 0.327 121.512 121.223 -0.062 0.000 2.005 65 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 65 L C 2.134 178.970 176.870 -0.056 0.000 1.072 65 L CA 1.506 56.283 54.840 -0.105 0.000 0.744 65 L CB -0.497 41.451 42.059 -0.184 0.000 0.895 65 L HN -0.090 nan 8.230 nan 0.000 0.433 66 V N -0.810 119.087 119.914 -0.028 0.000 2.720 66 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 66 V C 2.280 178.346 176.094 -0.046 0.000 1.082 66 V CA 0.656 62.909 62.300 -0.078 0.000 1.101 66 V CB -0.359 31.362 31.823 -0.171 0.000 0.693 66 V HN 0.249 nan 8.190 nan 0.000 0.479 67 L N 0.095 121.324 121.223 0.008 0.000 1.899 67 L HA -0.105 4.235 4.340 -0.000 0.000 0.220 67 L C 2.506 179.377 176.870 0.001 0.000 1.091 67 L CA 1.855 56.706 54.840 0.019 0.000 0.781 67 L CB -1.176 40.904 42.059 0.034 0.000 0.886 67 L HN 0.235 nan 8.230 nan 0.000 0.430 68 R N -0.438 120.063 120.500 0.001 0.000 2.548 68 R HA -0.324 4.016 4.340 -0.000 0.000 0.215 68 R C 1.646 177.958 176.300 0.020 0.000 0.867 68 R CA 2.292 58.396 56.100 0.006 0.000 0.801 68 R CB -1.397 28.898 30.300 -0.007 0.000 0.854 68 R HN 0.560 nan 8.270 nan 0.000 0.429 69 D N 0.146 120.550 120.400 0.006 0.000 2.214 69 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 69 D C 0.846 177.178 176.300 0.054 0.000 0.973 69 D CA 0.681 54.709 54.000 0.047 0.000 0.880 69 D CB -0.048 40.739 40.800 -0.021 0.000 1.031 69 D HN 0.112 nan 8.370 nan 0.000 0.468 70 L N 1.541 122.771 121.223 0.012 0.000 2.290 70 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 70 L C 0.968 177.853 176.870 0.026 0.000 1.078 70 L CA -0.277 54.577 54.840 0.023 0.000 0.815 70 L CB 1.227 43.283 42.059 -0.005 0.000 1.162 70 L HN -0.218 nan 8.230 nan 0.000 0.435 71 Q N 0.560 120.380 119.800 0.034 0.000 2.360 71 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 71 Q C -0.351 175.665 176.000 0.027 0.000 0.915 71 Q CA 0.278 56.099 55.803 0.030 0.000 0.943 71 Q CB 0.070 28.827 28.738 0.032 0.000 1.064 71 Q HN 0.479 nan 8.270 nan 0.000 0.511 72 D N -0.520 119.896 120.400 0.026 0.000 2.380 72 D HA 0.046 4.686 4.640 -0.000 0.000 0.230 72 D C 1.160 177.477 176.300 0.029 0.000 1.154 72 D CA -0.205 53.809 54.000 0.023 0.000 0.859 72 D CB 1.207 42.017 40.800 0.018 0.000 1.045 72 D HN -0.022 nan 8.370 nan 0.000 0.495 73 V N 3.178 123.110 119.914 0.030 0.000 2.380 73 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 73 V C 2.268 178.385 176.094 0.038 0.000 1.063 73 V CA 1.446 63.768 62.300 0.037 0.000 1.055 73 V CB -0.713 31.126 31.823 0.026 0.000 0.657 73 V HN 0.329 nan 8.190 nan 0.000 0.455 74 K N 0.186 120.601 120.400 0.026 0.000 2.062 74 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 74 K C 2.054 178.667 176.600 0.022 0.000 1.051 74 K CA 1.204 57.503 56.287 0.021 0.000 0.941 74 K CB -0.461 32.045 32.500 0.011 0.000 0.719 74 K HN 0.438 nan 8.250 nan 0.000 0.440 75 L N 0.282 121.516 121.223 0.018 0.000 2.044 75 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 75 L C 1.825 178.708 176.870 0.022 0.000 1.075 75 L CA 1.440 56.285 54.840 0.009 0.000 0.747 75 L CB -0.739 41.320 42.059 -0.001 0.000 0.903 75 L HN 0.030 nan 8.230 nan 0.000 0.435 76 V N 0.953 120.890 119.914 0.039 0.000 2.231 76 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 76 V C 2.810 178.989 176.094 0.142 0.000 1.058 76 V CA 2.232 64.575 62.300 0.072 0.000 1.022 76 V CB -0.707 31.195 31.823 0.132 0.000 0.640 76 V HN 0.490 nan 8.190 nan 0.000 0.445 77 R N -0.203 120.381 120.500 0.141 0.000 2.154 77 R HA -0.325 4.015 4.340 -0.000 0.000 0.236 77 R C 2.447 178.818 176.300 0.118 0.000 1.121 77 R CA 2.571 58.753 56.100 0.136 0.000 0.915 77 R CB -0.679 29.661 30.300 0.066 0.000 0.856 77 R HN 0.522 nan 8.270 nan 0.000 0.431 78 K N 0.921 121.357 120.400 0.061 0.000 2.097 78 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 78 K C 2.148 178.772 176.600 0.040 0.000 1.052 78 K CA 1.923 58.233 56.287 0.038 0.000 0.932 78 K CB -0.349 32.159 32.500 0.013 0.000 0.716 78 K HN 0.243 nan 8.250 nan 0.000 0.455 79 L N -0.087 121.151 121.223 0.025 0.000 1.932 79 L HA -0.199 4.141 4.340 -0.000 0.000 0.217 79 L C 2.171 179.047 176.870 0.010 0.000 1.077 79 L CA 1.745 56.568 54.840 -0.028 0.000 0.765 79 L CB -0.522 41.457 42.059 -0.134 0.000 0.888 79 L HN 0.186 nan 8.230 nan 0.000 0.433 80 F N 1.150 121.088 119.950 -0.020 0.000 2.176 80 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 80 F C 1.129 176.914 175.800 -0.024 0.000 1.071 80 F CA 1.826 59.810 58.000 -0.026 0.000 1.289 80 F CB -0.396 38.588 39.000 -0.027 0.000 1.028 80 F HN 0.505 nan 8.300 nan 0.000 0.494 81 D N -2.306 118.202 120.400 0.181 0.000 2.997 81 D HA 0.204 4.844 4.640 -0.000 0.000 0.362 81 D C 0.446 176.772 176.300 0.043 0.000 1.298 81 D CA -0.000 54.055 54.000 0.091 0.000 0.756 81 D CB -0.090 40.747 40.800 0.062 0.000 1.216 81 D HN 0.433 nan 8.370 nan 0.000 0.496 82 E N -0.602 119.616 120.200 0.030 0.000 2.186 82 E HA 0.022 4.372 4.350 -0.000 0.000 0.244 82 E C 0.616 177.206 176.600 -0.016 0.000 1.089 82 E CA -0.176 56.225 56.400 0.002 0.000 1.667 82 E CB 0.112 29.818 29.700 0.010 0.000 3.574 82 E HN -0.007 nan 8.360 nan 0.000 1.014 83 I N 2.013 122.590 120.570 0.011 0.000 2.803 83 I HA 0.082 4.252 4.170 -0.000 0.000 0.227 83 I C 2.592 178.723 176.117 0.025 0.000 1.053 83 I CA 1.484 62.809 61.300 0.042 0.000 1.413 83 I CB -1.567 36.484 38.000 0.084 0.000 1.247 83 I HN 0.301 nan 8.210 nan 0.000 0.423 84 A N 1.899 124.756 122.820 0.063 0.000 1.968 84 A HA -0.250 4.070 4.320 -0.000 0.000 0.227 84 A C 0.064 177.668 177.584 0.034 0.000 1.381 84 A CA 2.945 55.020 52.037 0.062 0.000 0.697 84 A CB -2.569 16.436 19.000 0.009 0.000 0.836 84 A HN 0.362 nan 8.150 nan 0.000 0.497 85 P HA -0.192 nan 4.420 nan 0.000 0.216 85 P C 1.230 178.455 177.300 -0.125 0.000 1.150 85 P CA 1.681 64.757 63.100 -0.041 0.000 0.837 85 P CB -0.231 31.450 31.700 -0.032 0.000 0.786 86 R N -2.048 118.271 120.500 -0.303 0.000 2.357 86 R HA -0.056 4.284 4.340 -0.000 0.000 0.202 86 R C 0.550 176.489 176.300 -0.602 0.000 1.047 86 R CA 1.178 56.985 56.100 -0.487 0.000 1.034 86 R CB -0.890 29.032 30.300 -0.629 0.000 0.875 86 R HN 0.288 nan 8.270 nan 0.000 0.473 87 Y N -0.160 120.191 120.300 0.084 0.000 2.527 87 Y HA 0.305 4.855 4.550 -0.000 0.000 0.247 87 Y C 1.942 177.942 175.900 0.166 0.000 1.138 87 Y CA -1.316 56.888 58.100 0.173 0.000 1.228 87 Y CB 0.013 38.635 38.460 0.270 0.000 1.252 87 Y HN -0.096 nan 8.280 nan 0.000 0.531 88 R N 1.230 121.825 120.500 0.158 0.000 2.153 88 R HA -0.224 4.116 4.340 -0.000 0.000 0.252 88 R C 0.415 176.800 176.300 0.142 0.000 1.158 88 R CA 2.392 58.565 56.100 0.122 0.000 0.975 88 R CB -0.143 30.190 30.300 0.054 0.000 0.871 88 R HN 0.360 nan 8.270 nan 0.000 0.450 89 D N -0.498 119.982 120.400 0.133 0.000 2.338 89 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 89 D C 0.576 176.953 176.300 0.128 0.000 0.997 89 D CA 0.003 54.069 54.000 0.110 0.000 0.880 89 D CB 0.137 40.978 40.800 0.069 0.000 0.980 89 D HN 0.134 nan 8.370 nan 0.000 0.509 90 R N 1.843 122.452 120.500 0.182 0.000 2.442 90 R HA 0.074 4.414 4.340 -0.000 0.000 0.291 90 R C -0.249 176.101 176.300 0.083 0.000 1.069 90 R CA 0.098 56.270 56.100 0.121 0.000 1.022 90 R CB 0.442 30.830 30.300 0.147 0.000 0.976 90 R HN -0.016 nan 8.270 nan 0.000 0.443 91 Q N 3.022 122.793 119.800 -0.048 0.000 2.490 91 Q HA 0.228 4.568 4.340 -0.000 0.000 0.226 91 Q C 0.136 175.940 176.000 -0.328 0.000 1.132 91 Q CA 0.245 55.991 55.803 -0.096 0.000 0.928 91 Q CB 1.385 30.092 28.738 -0.052 0.000 1.299 91 Q HN 1.012 nan 8.270 nan 0.000 0.528 92 G N 1.211 109.635 108.800 -0.626 0.000 2.855 92 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.352 92 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.352 92 G C 0.378 174.653 174.900 -1.041 0.000 1.415 92 G CA -0.349 44.247 45.100 -0.840 0.000 0.871 92 G HN 1.159 nan 8.290 nan 0.000 0.543 93 G N -1.753 106.670 108.800 -0.628 0.000 2.359 93 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.298 93 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.298 93 G C 0.468 175.078 174.900 -0.482 0.000 1.030 93 G CA 1.332 46.189 45.100 -0.405 0.000 1.149 93 G HN 1.760 nan 8.290 nan 0.000 0.512 94 Y N -0.720 119.441 120.300 -0.231 0.000 2.466 94 Y HA 0.380 4.930 4.550 0.000 0.000 0.272 94 Y C 1.884 177.586 175.900 -0.330 0.000 1.169 94 Y CA 0.535 58.373 58.100 -0.436 0.000 1.285 94 Y CB 0.484 38.523 38.460 -0.702 0.000 1.078 94 Y HN 0.342 nan 8.280 nan 0.000 0.523 95 T N 1.195 115.712 114.554 -0.062 0.000 2.918 95 T HA 0.581 4.931 4.350 -0.000 0.000 0.286 95 T C -0.909 173.767 174.700 -0.040 0.000 1.026 95 T CA -0.742 61.334 62.100 -0.039 0.000 1.031 95 T CB 1.327 70.187 68.868 -0.014 0.000 1.046 95 T HN 0.198 nan 8.240 nan 0.000 0.479 96 R N 2.236 122.723 120.500 -0.022 0.000 2.771 96 R HA 0.769 5.109 4.340 -0.000 0.000 0.274 96 R C -2.196 174.094 176.300 -0.016 0.000 0.987 96 R CA -0.644 55.445 56.100 -0.019 0.000 0.908 96 R CB 1.801 32.096 30.300 -0.008 0.000 1.213 96 R HN 0.474 nan 8.270 nan 0.000 0.468 97 V N 4.898 124.801 119.914 -0.019 0.000 2.577 97 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 97 V C -0.665 175.419 176.094 -0.016 0.000 1.052 97 V CA -0.682 61.607 62.300 -0.019 0.000 0.891 97 V CB 1.696 33.504 31.823 -0.026 0.000 1.017 97 V HN 0.619 nan 8.190 nan 0.000 0.436 98 L N 4.561 125.776 121.223 -0.013 0.000 2.307 98 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 98 L C 0.257 177.119 176.870 -0.013 0.000 1.023 98 L CA -0.732 54.101 54.840 -0.011 0.000 0.810 98 L CB 1.940 43.995 42.059 -0.007 0.000 1.231 98 L HN 0.559 nan 8.230 nan 0.000 0.423 99 K N 3.147 123.539 120.400 -0.013 0.000 2.295 99 K HA 0.362 4.682 4.320 -0.000 0.000 0.270 99 K C -0.861 175.733 176.600 -0.011 0.000 1.011 99 K CA -0.640 55.639 56.287 -0.013 0.000 0.953 99 K CB 0.978 33.471 32.500 -0.013 0.000 0.956 99 K HN 0.214 nan 8.250 nan 0.000 0.477 100 L N 2.271 123.488 121.223 -0.011 0.000 2.307 100 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 100 L C 0.225 177.090 176.870 -0.009 0.000 1.023 100 L CA -0.274 54.560 54.840 -0.010 0.000 0.810 100 L CB 1.166 43.218 42.059 -0.011 0.000 1.231 100 L HN 0.840 nan 8.230 nan 0.000 0.423 101 A N 3.420 126.235 122.820 -0.008 0.000 2.346 101 A HA 0.408 4.728 4.320 -0.000 0.000 0.252 101 A C 0.122 177.702 177.584 -0.007 0.000 1.089 101 A CA -0.022 52.011 52.037 -0.007 0.000 0.797 101 A CB -0.010 18.987 19.000 -0.006 0.000 1.047 101 A HN 0.834 nan 8.150 nan 0.000 0.494 102 E N -1.480 118.716 120.200 -0.007 0.000 7.670 102 E HA -0.153 4.197 4.350 -0.000 0.000 0.463 102 E C -0.467 176.129 176.600 -0.007 0.000 0.435 102 E CA 1.060 57.456 56.400 -0.006 0.000 0.770 102 E CB -0.122 29.574 29.700 -0.006 0.000 0.972 102 E HN 0.864 nan 8.360 nan 0.000 0.272 103 R N 2.835 123.331 120.500 -0.007 0.000 2.837 103 R HA 0.646 4.986 4.340 -0.000 0.000 0.271 103 R C -0.634 175.661 176.300 -0.008 0.000 0.993 103 R CA -1.300 54.795 56.100 -0.008 0.000 0.931 103 R CB 0.806 31.102 30.300 -0.008 0.000 1.206 103 R HN 0.355 nan 8.270 nan 0.000 0.474 104 R N 1.497 121.992 120.500 -0.008 0.000 2.955 104 R HA -0.122 4.218 4.340 -0.000 0.000 0.334 104 R C -0.318 175.978 176.300 -0.006 0.000 0.778 104 R CA 0.589 56.685 56.100 -0.008 0.000 1.110 104 R CB 0.065 30.360 30.300 -0.008 0.000 0.889 104 R HN 0.447 nan 8.270 nan 0.000 0.396 105 R N 3.299 123.796 120.500 -0.006 0.000 3.268 105 R HA 0.132 4.472 4.340 -0.000 0.000 0.217 105 R C 0.828 177.126 176.300 -0.004 0.000 1.568 105 R CA 0.478 56.575 56.100 -0.005 0.000 1.322 105 R CB 0.553 30.850 30.300 -0.004 0.000 1.280 105 R HN 0.921 nan 8.270 nan 0.000 0.667 106 G N 1.012 109.809 108.800 -0.004 0.000 4.094 106 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.177 106 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.177 106 G C 0.274 175.172 174.900 -0.003 0.000 1.135 106 G CA -0.060 45.038 45.100 -0.003 0.000 0.922 106 G HN 0.534 nan 8.290 nan 0.000 0.533 107 D N -0.371 120.027 120.400 -0.004 0.000 2.530 107 D HA 0.271 4.911 4.640 -0.000 0.000 0.253 107 D C 1.221 177.518 176.300 -0.005 0.000 1.338 107 D CA 0.540 54.538 54.000 -0.004 0.000 0.806 107 D CB -0.369 40.429 40.800 -0.004 0.000 1.160 107 D HN 1.209 nan 8.370 nan 0.000 0.514 108 G N 0.641 109.438 108.800 -0.005 0.000 2.370 108 G HA2 0.115 4.075 3.960 -0.000 0.000 0.293 108 G HA3 0.115 4.075 3.960 -0.000 0.000 0.293 108 G C 0.250 175.146 174.900 -0.007 0.000 0.992 108 G CA 0.200 45.297 45.100 -0.006 0.000 1.247 108 G HN 0.883 nan 8.290 nan 0.000 0.505 109 A N 1.674 124.489 122.820 -0.008 0.000 2.337 109 A HA 0.925 5.245 4.320 -0.000 0.000 0.329 109 A C -1.822 175.755 177.584 -0.011 0.000 1.146 109 A CA -1.756 50.275 52.037 -0.010 0.000 0.800 109 A CB 1.753 20.746 19.000 -0.010 0.000 1.220 109 A HN 0.302 nan 8.150 nan 0.000 0.472 110 P HA 0.152 nan 4.420 nan 0.000 0.275 110 P C -0.684 176.607 177.300 -0.015 0.000 1.276 110 P CA 0.080 63.172 63.100 -0.013 0.000 0.782 110 P CB 0.434 32.126 31.700 -0.013 0.000 0.851 111 L N 3.263 124.477 121.223 -0.014 0.000 2.395 111 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 111 L C 0.988 177.848 176.870 -0.017 0.000 1.133 111 L CA -0.256 54.575 54.840 -0.016 0.000 0.812 111 L CB 0.669 42.719 42.059 -0.015 0.000 1.125 111 L HN 0.410 nan 8.230 nan 0.000 0.452 112 A N 3.018 125.827 122.820 -0.019 0.000 2.389 112 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 112 A C -1.313 176.260 177.584 -0.018 0.000 1.186 112 A CA -0.502 51.524 52.037 -0.020 0.000 0.828 112 A CB 1.880 20.865 19.000 -0.024 0.000 1.369 112 A HN 0.542 nan 8.150 nan 0.000 0.446 113 L N 0.325 121.538 121.223 -0.017 0.000 2.491 113 L HA 0.603 4.943 4.340 -0.000 0.000 0.267 113 L C -1.623 175.241 176.870 -0.010 0.000 0.971 113 L CA -0.198 54.635 54.840 -0.013 0.000 0.857 113 L CB 1.754 43.807 42.059 -0.009 0.000 1.226 113 L HN 0.410 nan 8.230 nan 0.000 0.408 114 V N 4.937 124.846 119.914 -0.008 0.000 2.398 114 V HA 0.638 4.758 4.120 -0.000 0.000 0.286 114 V C -0.239 175.862 176.094 0.012 0.000 1.026 114 V CA -0.369 61.929 62.300 -0.003 0.000 0.868 114 V CB 1.482 33.301 31.823 -0.007 0.000 0.982 114 V HN 0.847 nan 8.190 nan 0.000 0.443 115 E N 4.561 124.771 120.200 0.016 0.000 2.393 115 E HA 0.691 5.041 4.350 -0.000 0.000 0.273 115 E C -1.748 174.874 176.600 0.037 0.000 0.918 115 E CA -1.183 55.237 56.400 0.033 0.000 0.773 115 E CB 2.021 31.743 29.700 0.035 0.000 1.275 115 E HN 0.313 nan 8.360 nan 0.000 0.451 116 L N 1.839 123.100 121.223 0.064 0.000 2.319 116 L HA 0.187 4.527 4.340 -0.000 0.000 0.280 116 L C -0.027 176.917 176.870 0.123 0.000 1.099 116 L CA -0.413 54.474 54.840 0.080 0.000 0.828 116 L CB 1.161 43.306 42.059 0.142 0.000 1.150 116 L HN 0.437 nan 8.230 nan 0.000 0.442 117 V N 2.858 122.818 119.914 0.076 0.000 3.061 117 V HA 0.175 4.295 4.120 -0.000 0.000 0.306 117 V C 0.390 176.661 176.094 0.295 0.000 1.118 117 V CA 0.462 62.837 62.300 0.124 0.000 1.231 117 V CB 0.790 32.639 31.823 0.043 0.000 0.956 117 V HN 0.936 nan 8.190 nan 0.000 0.499 118 E N 0.000 120.317 120.200 0.195 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.495 56.400 0.158 0.000 0.976 118 E CB 0.000 29.789 29.700 0.148 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440