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 1mvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKKILVVDD EESIVTLLQY NLERSGYDVI TASDGEEALK KAETEKPDLI DATA SEQUENCE VLDVMLPKLD GIEVCKQLRQ QKLMFPILML TAKDEEFDKV LGLELGADDY DATA SEQUENCE MTKPFSPREV NARVKAILRR S 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 2.864 121.565 118.700 0.001 0.000 2.225 2 N HA 0.163 4.903 4.740 -0.001 0.000 0.257 2 N C -0.182 175.366 175.510 0.063 0.000 1.252 2 N CA 0.203 53.263 53.050 0.016 0.000 0.833 2 N CB 0.665 39.162 38.487 0.017 0.000 1.068 2 N HN 0.724 nan 8.380 nan 0.000 0.468 3 K N 1.656 122.129 120.400 0.121 0.000 2.258 3 K HA 0.086 4.406 4.320 -0.001 0.000 0.264 3 K C 0.390 177.089 176.600 0.165 0.000 1.007 3 K CA -0.062 56.320 56.287 0.159 0.000 0.941 3 K CB 0.903 33.542 32.500 0.233 0.000 0.966 3 K HN 0.476 nan 8.250 nan 0.000 0.480 4 K N 3.155 123.610 120.400 0.091 0.000 2.274 4 K HA 0.358 4.678 4.320 -0.001 0.000 0.262 4 K C -0.752 175.851 176.600 0.004 0.000 0.961 4 K CA -0.453 55.868 56.287 0.056 0.000 0.833 4 K CB 0.678 33.204 32.500 0.044 0.000 1.102 4 K HN 0.463 nan 8.250 nan 0.000 0.436 5 I N 5.078 125.629 120.570 -0.033 0.000 2.378 5 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 5 I C -0.678 175.392 176.117 -0.078 0.000 0.992 5 I CA -1.285 59.956 61.300 -0.099 0.000 1.154 5 I CB 1.598 39.482 38.000 -0.194 0.000 1.315 5 I HN 0.481 nan 8.210 nan 0.000 0.448 6 L N 8.610 129.773 121.223 -0.099 0.000 2.260 6 L HA 0.471 4.811 4.340 -0.001 0.000 0.289 6 L C -0.644 176.162 176.870 -0.107 0.000 1.057 6 L CA -0.100 54.679 54.840 -0.103 0.000 0.811 6 L CB 1.172 43.143 42.059 -0.146 0.000 1.184 6 L HN 0.313 nan 8.230 nan 0.000 0.429 7 V N 6.131 125.999 119.914 -0.078 0.000 2.398 7 V HA 0.550 4.670 4.120 -0.001 0.000 0.286 7 V C -0.457 175.604 176.094 -0.055 0.000 1.026 7 V CA -0.572 61.688 62.300 -0.067 0.000 0.868 7 V CB 1.759 33.559 31.823 -0.037 0.000 0.982 7 V HN 0.528 nan 8.190 nan 0.000 0.443 8 V N 4.314 124.191 119.914 -0.062 0.000 2.447 8 V HA 0.616 4.736 4.120 -0.001 0.000 0.292 8 V C -0.774 175.298 176.094 -0.035 0.000 1.021 8 V CA -0.389 61.879 62.300 -0.052 0.000 0.850 8 V CB 1.621 33.399 31.823 -0.074 0.000 1.005 8 V HN 0.933 nan 8.190 nan 0.000 0.426 9 D N 2.688 123.079 120.400 -0.015 0.000 2.717 9 D HA 0.185 4.825 4.640 -0.001 0.000 0.223 9 D C -0.213 176.088 176.300 0.002 0.000 1.240 9 D CA -0.267 53.732 54.000 -0.001 0.000 0.801 9 D CB 2.954 43.768 40.800 0.023 0.000 1.556 9 D HN 0.623 nan 8.370 nan 0.000 0.462 10 D N 0.238 120.640 120.400 0.003 0.000 2.355 10 D HA -0.018 4.621 4.640 -0.001 0.000 0.218 10 D C 0.385 176.688 176.300 0.006 0.000 1.004 10 D CA 0.199 54.200 54.000 0.003 0.000 0.880 10 D CB 0.127 40.928 40.800 0.002 0.000 0.911 10 D HN 0.469 nan 8.370 nan 0.000 0.528 11 E N 0.543 120.749 120.200 0.011 0.000 2.130 11 E HA 0.439 4.789 4.350 -0.001 0.000 0.284 11 E C 1.035 177.641 176.600 0.010 0.000 1.018 11 E CA 0.160 56.566 56.400 0.009 0.000 0.817 11 E CB 0.051 29.758 29.700 0.011 0.000 1.078 11 E HN 0.357 nan 8.360 nan 0.000 0.396 12 E N 1.051 121.254 120.200 0.005 0.000 2.077 12 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 12 E C 2.320 178.924 176.600 0.006 0.000 0.989 12 E CA 1.954 58.357 56.400 0.005 0.000 0.800 12 E CB -0.831 28.869 29.700 0.001 0.000 0.746 12 E HN 1.054 nan 8.360 nan 0.000 0.452 13 S N 0.521 116.219 115.700 -0.002 0.000 2.383 13 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 13 S C 2.081 176.680 174.600 -0.002 0.000 1.030 13 S CA 1.401 59.594 58.200 -0.011 0.000 1.002 13 S CB -0.298 62.887 63.200 -0.025 0.000 0.829 13 S HN 0.472 nan 8.310 nan 0.000 0.467 14 I N 1.649 122.227 120.570 0.013 0.000 2.252 14 I HA -0.064 4.106 4.170 -0.001 0.000 0.245 14 I C 2.551 178.717 176.117 0.082 0.000 1.102 14 I CA 0.832 62.161 61.300 0.050 0.000 1.385 14 I CB -1.329 36.720 38.000 0.082 0.000 1.064 14 I HN 0.252 nan 8.210 nan 0.000 0.414 15 V N 0.788 120.735 119.914 0.055 0.000 2.343 15 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 15 V C 2.575 178.706 176.094 0.060 0.000 1.051 15 V CA 2.217 64.548 62.300 0.052 0.000 1.036 15 V CB -1.121 30.719 31.823 0.029 0.000 0.654 15 V HN 0.418 nan 8.190 nan 0.000 0.451 16 T N 0.525 115.108 114.554 0.048 0.000 2.720 16 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 16 T C 2.208 176.963 174.700 0.092 0.000 1.037 16 T CA 2.178 64.311 62.100 0.054 0.000 1.144 16 T CB -0.624 68.256 68.868 0.020 0.000 0.864 16 T HN 0.496 nan 8.240 nan 0.000 0.444 17 L N 0.965 122.235 121.223 0.079 0.000 1.989 17 L HA 0.110 4.450 4.340 -0.001 0.000 0.211 17 L C 2.718 179.700 176.870 0.187 0.000 1.071 17 L CA 1.898 56.806 54.840 0.113 0.000 0.749 17 L CB -1.864 40.223 42.059 0.047 0.000 0.890 17 L HN 0.385 nan 8.230 nan 0.000 0.431 18 L N -1.332 119.995 121.223 0.173 0.000 2.056 18 L HA -0.261 4.079 4.340 -0.001 0.000 0.207 18 L C 2.890 179.831 176.870 0.119 0.000 1.078 18 L CA 1.932 56.869 54.840 0.161 0.000 0.749 18 L CB -0.455 41.679 42.059 0.125 0.000 0.901 18 L HN 0.715 nan 8.230 nan 0.000 0.433 19 Q N -0.793 119.073 119.800 0.110 0.000 2.050 19 Q HA -0.281 4.058 4.340 -0.001 0.000 0.202 19 Q C 2.274 178.346 176.000 0.120 0.000 0.980 19 Q CA 1.943 57.803 55.803 0.094 0.000 0.840 19 Q CB -0.276 28.511 28.738 0.081 0.000 0.898 19 Q HN 0.468 nan 8.270 nan 0.000 0.424 20 Y N 1.213 121.539 120.300 0.043 0.000 2.097 20 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 20 Y C 1.879 177.811 175.900 0.052 0.000 1.152 20 Y CA 2.127 60.251 58.100 0.040 0.000 1.136 20 Y CB -0.326 38.152 38.460 0.030 0.000 0.975 20 Y HN 0.218 nan 8.280 nan 0.000 0.498 21 N N 0.263 118.983 118.700 0.035 0.000 2.142 21 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 21 N C 1.910 177.410 175.510 -0.017 0.000 1.023 21 N CA 1.646 54.671 53.050 -0.043 0.000 0.852 21 N CB -0.333 38.230 38.487 0.127 0.000 0.998 21 N HN 0.414 nan 8.380 nan 0.000 0.424 22 L N 1.312 122.571 121.223 0.060 0.000 2.109 22 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 22 L C 2.169 179.128 176.870 0.149 0.000 1.086 22 L CA 0.908 55.847 54.840 0.165 0.000 0.760 22 L CB -0.273 41.850 42.059 0.108 0.000 0.910 22 L HN 0.118 nan 8.230 nan 0.000 0.437 23 E N 0.038 120.258 120.200 0.033 0.000 2.072 23 E HA -0.254 4.096 4.350 -0.001 0.000 0.191 23 E C 2.250 178.796 176.600 -0.090 0.000 0.985 23 E CA 0.897 57.291 56.400 -0.010 0.000 0.801 23 E CB -0.037 29.651 29.700 -0.021 0.000 0.750 23 E HN 0.306 nan 8.360 nan 0.000 0.452 24 R N 0.588 120.976 120.500 -0.186 0.000 2.096 24 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 24 R C 1.855 178.070 176.300 -0.142 0.000 1.127 24 R CA 1.468 57.436 56.100 -0.220 0.000 0.968 24 R CB 0.022 30.098 30.300 -0.374 0.000 0.861 24 R HN -0.053 nan 8.270 nan 0.000 0.440 25 S N -0.825 114.813 115.700 -0.103 0.000 2.607 25 S HA 0.137 4.607 4.470 -0.001 0.000 0.224 25 S C 0.844 175.259 174.600 -0.309 0.000 0.969 25 S CA 0.685 58.806 58.200 -0.130 0.000 0.927 25 S CB 0.814 64.011 63.200 -0.006 0.000 0.772 25 S HN 0.716 nan 8.310 nan 0.000 0.533 26 G N 0.471 109.116 108.800 -0.257 0.000 2.130 26 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 26 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 26 G C -0.237 174.449 174.900 -0.356 0.000 0.999 26 G CA -0.465 44.459 45.100 -0.294 0.000 0.686 26 G HN 0.509 nan 8.290 nan 0.000 0.515 27 Y N 0.381 120.661 120.300 -0.033 0.000 2.419 27 Y HA 0.577 5.127 4.550 -0.001 0.000 0.328 27 Y C 0.468 176.355 175.900 -0.022 0.000 1.162 27 Y CA -1.028 57.058 58.100 -0.024 0.000 1.174 27 Y CB 1.119 39.565 38.460 -0.024 0.000 1.228 27 Y HN 0.005 nan 8.280 nan 0.000 0.473 28 D N 1.174 121.668 120.400 0.156 0.000 2.255 28 D HA 0.421 5.061 4.640 -0.001 0.000 0.249 28 D C -0.982 175.363 176.300 0.076 0.000 1.078 28 D CA -0.019 54.031 54.000 0.083 0.000 0.896 28 D CB 1.810 42.644 40.800 0.057 0.000 1.194 28 D HN 0.131 nan 8.370 nan 0.000 0.429 29 V N 3.112 123.054 119.914 0.047 0.000 2.588 29 V HA 0.492 4.611 4.120 -0.001 0.000 0.304 29 V C 0.172 176.273 176.094 0.012 0.000 1.042 29 V CA -0.845 61.469 62.300 0.024 0.000 0.877 29 V CB 1.684 33.525 31.823 0.029 0.000 0.996 29 V HN 0.402 nan 8.190 nan 0.000 0.425 30 I N 1.760 122.327 120.570 -0.005 0.000 2.846 30 I HA 0.998 5.168 4.170 -0.001 0.000 0.307 30 I C -0.123 175.981 176.117 -0.022 0.000 1.053 30 I CA -0.470 60.824 61.300 -0.011 0.000 1.050 30 I CB 2.630 40.620 38.000 -0.016 0.000 1.239 30 I HN 0.679 nan 8.210 nan 0.000 0.439 31 T N 1.210 115.753 114.554 -0.019 0.000 2.906 31 T HA 0.909 5.258 4.350 -0.001 0.000 0.295 31 T C -0.721 173.964 174.700 -0.026 0.000 1.075 31 T CA -0.668 61.419 62.100 -0.021 0.000 1.005 31 T CB 1.854 70.718 68.868 -0.006 0.000 1.136 31 T HN 1.243 nan 8.240 nan 0.000 0.498 32 A N 0.702 123.504 122.820 -0.030 0.000 2.539 32 A HA 0.762 5.081 4.320 -0.001 0.000 0.296 32 A C 0.505 178.075 177.584 -0.023 0.000 1.073 32 A CA -0.325 51.694 52.037 -0.030 0.000 0.700 32 A CB 1.487 20.462 19.000 -0.043 0.000 1.296 32 A HN 1.519 nan 8.150 nan 0.000 0.405 33 S N -0.686 115.004 115.700 -0.017 0.000 2.559 33 S HA 0.406 4.876 4.470 -0.001 0.000 0.226 33 S C -0.143 174.449 174.600 -0.013 0.000 1.000 33 S CA 0.566 58.759 58.200 -0.012 0.000 0.948 33 S CB -0.475 62.721 63.200 -0.006 0.000 0.870 33 S HN 1.006 nan 8.310 nan 0.000 0.497 34 D N -1.670 118.720 120.400 -0.017 0.000 2.615 34 D HA 0.534 5.174 4.640 -0.001 0.000 0.267 34 D C 0.946 177.232 176.300 -0.023 0.000 1.236 34 D CA -0.412 53.578 54.000 -0.016 0.000 0.839 34 D CB 0.524 41.318 40.800 -0.010 0.000 1.380 34 D HN -0.088 nan 8.370 nan 0.000 0.433 35 G N -1.279 107.509 108.800 -0.020 0.000 2.448 35 G HA2 0.045 4.004 3.960 -0.001 0.000 0.218 35 G HA3 0.045 4.004 3.960 -0.001 0.000 0.218 35 G C 1.283 176.167 174.900 -0.026 0.000 1.135 35 G CA 1.164 46.249 45.100 -0.026 0.000 0.784 35 G HN 0.730 nan 8.290 nan 0.000 0.543 36 E N 1.027 121.216 120.200 -0.018 0.000 2.047 36 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 36 E C 2.097 178.684 176.600 -0.022 0.000 0.987 36 E CA 1.526 57.917 56.400 -0.016 0.000 0.799 36 E CB -0.750 28.944 29.700 -0.010 0.000 0.752 36 E HN 0.655 nan 8.360 nan 0.000 0.449 37 E N -0.265 119.921 120.200 -0.023 0.000 2.077 37 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 37 E C 2.388 178.963 176.600 -0.042 0.000 0.989 37 E CA 1.041 57.424 56.400 -0.027 0.000 0.800 37 E CB -0.250 29.436 29.700 -0.023 0.000 0.746 37 E HN 0.482 nan 8.360 nan 0.000 0.452 38 A N 1.051 123.840 122.820 -0.051 0.000 1.877 38 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 38 A C 2.141 179.669 177.584 -0.094 0.000 1.186 38 A CA 1.381 53.371 52.037 -0.079 0.000 0.620 38 A CB -0.698 18.253 19.000 -0.082 0.000 0.822 38 A HN 0.381 nan 8.150 nan 0.000 0.443 39 L N -0.519 120.662 121.223 -0.069 0.000 2.083 39 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 39 L C 2.228 179.068 176.870 -0.051 0.000 1.083 39 L CA 2.572 57.374 54.840 -0.063 0.000 0.752 39 L CB -0.500 41.539 42.059 -0.033 0.000 0.899 39 L HN 0.327 nan 8.230 nan 0.000 0.433 40 K N 0.129 120.506 120.400 -0.038 0.000 2.025 40 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 40 K C 2.062 178.644 176.600 -0.031 0.000 1.049 40 K CA 1.701 57.974 56.287 -0.024 0.000 0.933 40 K CB -0.183 32.306 32.500 -0.017 0.000 0.714 40 K HN 0.288 nan 8.250 nan 0.000 0.438 41 K N -0.225 120.145 120.400 -0.050 0.000 2.097 41 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 41 K C 2.080 178.629 176.600 -0.085 0.000 1.049 41 K CA 1.166 57.419 56.287 -0.057 0.000 0.933 41 K CB -0.195 32.267 32.500 -0.063 0.000 0.717 41 K HN 0.226 nan 8.250 nan 0.000 0.442 42 A N 1.742 124.470 122.820 -0.153 0.000 1.873 42 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 42 A C 1.914 179.470 177.584 -0.045 0.000 1.186 42 A CA 1.486 53.348 52.037 -0.292 0.000 0.616 42 A CB -0.392 18.302 19.000 -0.510 0.000 0.823 42 A HN 0.279 nan 8.150 nan 0.000 0.442 43 E N -0.738 119.469 120.200 0.010 0.000 2.110 43 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 43 E C 2.221 178.868 176.600 0.078 0.000 0.988 43 E CA 1.774 58.226 56.400 0.087 0.000 0.804 43 E CB -0.201 29.529 29.700 0.049 0.000 0.745 43 E HN 0.869 nan 8.360 nan 0.000 0.458 44 T N -1.123 113.455 114.554 0.040 0.000 2.983 44 T HA 0.034 4.383 4.350 -0.001 0.000 0.250 44 T C 1.595 176.319 174.700 0.040 0.000 1.037 44 T CA 0.291 62.411 62.100 0.034 0.000 1.142 44 T CB 0.084 68.961 68.868 0.015 0.000 0.876 44 T HN -0.053 nan 8.240 nan 0.000 0.455 45 E N 1.129 121.348 120.200 0.032 0.000 2.474 45 E HA 0.095 4.445 4.350 -0.001 0.000 0.194 45 E C -0.116 176.525 176.600 0.068 0.000 1.041 45 E CA -0.033 56.387 56.400 0.033 0.000 0.874 45 E CB 0.023 29.728 29.700 0.008 0.000 0.914 45 E HN 0.316 nan 8.360 nan 0.000 0.498 46 K N 1.669 122.145 120.400 0.127 0.000 4.040 46 K HA -0.139 4.181 4.320 -0.001 0.000 0.279 46 K C -2.365 174.371 176.600 0.227 0.000 0.890 46 K CA 0.368 56.806 56.287 0.251 0.000 0.782 46 K CB -1.753 30.842 32.500 0.158 0.000 1.613 46 K HN 0.299 nan 8.250 nan 0.000 0.440 47 P HA 0.089 nan 4.420 nan 0.000 0.272 47 P C 0.419 177.843 177.300 0.207 0.000 1.230 47 P CA -0.173 62.993 63.100 0.111 0.000 0.788 47 P CB 0.715 32.399 31.700 -0.026 0.000 0.949 48 D N -0.029 120.437 120.400 0.110 0.000 2.277 48 D HA 0.075 4.715 4.640 -0.001 0.000 0.208 48 D C 0.628 176.980 176.300 0.088 0.000 0.962 48 D CA 1.024 55.082 54.000 0.097 0.000 0.865 48 D CB 0.443 41.277 40.800 0.057 0.000 0.939 48 D HN 0.232 nan 8.370 nan 0.000 0.510 49 L N 0.192 121.438 121.223 0.039 0.000 2.556 49 L HA 0.371 4.710 4.340 -0.001 0.000 0.257 49 L C -1.899 174.923 176.870 -0.080 0.000 0.955 49 L CA -0.602 54.228 54.840 -0.016 0.000 0.850 49 L CB 2.481 44.484 42.059 -0.094 0.000 1.398 49 L HN -0.294 nan 8.230 nan 0.000 0.412 50 I N 4.448 124.954 120.570 -0.107 0.000 2.406 50 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 50 I C -0.736 175.284 176.117 -0.161 0.000 0.999 50 I CA -0.972 60.229 61.300 -0.165 0.000 1.124 50 I CB 1.937 39.799 38.000 -0.230 0.000 1.289 50 I HN 0.200 nan 8.210 nan 0.000 0.441 51 V N 7.170 126.987 119.914 -0.161 0.000 2.350 51 V HA 0.352 4.472 4.120 -0.001 0.000 0.276 51 V C -0.381 175.624 176.094 -0.148 0.000 1.028 51 V CA -0.498 61.700 62.300 -0.169 0.000 0.860 51 V CB 1.477 33.197 31.823 -0.171 0.000 0.990 51 V HN 0.403 nan 8.190 nan 0.000 0.453 52 L N 4.641 125.769 121.223 -0.158 0.000 2.372 52 L HA 0.626 4.965 4.340 -0.001 0.000 0.274 52 L C -0.446 176.346 176.870 -0.130 0.000 0.988 52 L CA -0.238 54.520 54.840 -0.136 0.000 0.833 52 L CB 1.669 43.640 42.059 -0.147 0.000 1.236 52 L HN 0.614 nan 8.230 nan 0.000 0.410 53 D N 3.024 123.370 120.400 -0.089 0.000 2.424 53 D HA 0.081 4.721 4.640 -0.001 0.000 0.244 53 D C 1.017 177.269 176.300 -0.079 0.000 1.134 53 D CA 0.120 54.080 54.000 -0.067 0.000 0.881 53 D CB 1.584 42.366 40.800 -0.029 0.000 1.191 53 D HN 0.397 nan 8.370 nan 0.000 0.445 54 V N 3.617 123.475 119.914 -0.093 0.000 2.270 54 V HA -0.129 3.990 4.120 -0.001 0.000 0.245 54 V C 1.219 177.309 176.094 -0.008 0.000 1.043 54 V CA 1.071 63.316 62.300 -0.091 0.000 1.014 54 V CB -0.280 31.466 31.823 -0.128 0.000 0.645 54 V HN 0.628 nan 8.190 nan 0.000 0.447 55 M N 1.419 121.025 119.600 0.009 0.000 2.151 55 M HA 0.386 4.866 4.480 -0.001 0.000 0.349 55 M C -0.775 175.531 176.300 0.010 0.000 1.284 55 M CA 0.609 55.922 55.300 0.023 0.000 1.173 55 M CB 0.226 32.845 32.600 0.032 0.000 1.469 55 M HN 0.129 nan 8.290 nan 0.000 0.439 56 L N 5.648 126.875 121.223 0.007 0.000 2.381 56 L HA 0.621 4.961 4.340 -0.001 0.000 0.268 56 L C -2.126 174.746 176.870 0.004 0.000 0.997 56 L CA -1.775 53.065 54.840 -0.000 0.000 0.818 56 L CB 3.129 45.182 42.059 -0.011 0.000 1.310 56 L HN 0.345 nan 8.230 nan 0.000 0.416 57 P HA 0.260 nan 4.420 nan 0.000 0.274 57 P C -0.349 176.951 177.300 0.000 0.000 1.237 57 P CA -0.128 62.974 63.100 0.002 0.000 0.793 57 P CB 1.015 32.716 31.700 0.001 0.000 0.977 58 K N -1.297 119.104 120.400 0.002 0.000 7.487 58 K HA -0.194 4.125 4.320 -0.001 0.000 0.481 58 K C -0.081 176.521 176.600 0.003 0.000 0.360 58 K CA 1.296 57.583 56.287 0.001 0.000 1.960 58 K CB -1.607 30.891 32.500 -0.002 0.000 0.652 58 K HN 0.344 nan 8.250 nan 0.000 0.846 59 L N 2.544 123.767 121.223 0.001 0.000 2.438 59 L HA 0.291 4.631 4.340 -0.001 0.000 0.270 59 L C -0.295 176.577 176.870 0.003 0.000 0.972 59 L CA -1.060 53.782 54.840 0.003 0.000 0.831 59 L CB 1.783 43.841 42.059 -0.002 0.000 1.273 59 L HN 0.273 nan 8.230 nan 0.000 0.405 60 D N 1.856 122.263 120.400 0.013 0.000 2.433 60 D HA 0.139 4.778 4.640 -0.001 0.000 0.255 60 D C 1.252 177.558 176.300 0.011 0.000 1.226 60 D CA -0.104 53.905 54.000 0.016 0.000 1.015 60 D CB 0.868 41.688 40.800 0.034 0.000 1.091 60 D HN 0.493 nan 8.370 nan 0.000 0.527 61 G N -0.401 108.401 108.800 0.004 0.000 2.440 61 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 61 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 61 G C 1.681 176.590 174.900 0.015 0.000 1.154 61 G CA 0.697 45.784 45.100 -0.022 0.000 0.767 61 G HN 0.548 nan 8.290 nan 0.000 0.552 62 I N 0.336 120.950 120.570 0.074 0.000 2.208 62 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 62 I C 2.695 178.853 176.117 0.069 0.000 1.097 62 I CA 1.535 62.906 61.300 0.118 0.000 1.363 62 I CB -0.093 38.003 38.000 0.159 0.000 1.051 62 I HN 0.188 nan 8.210 nan 0.000 0.413 63 E N 0.702 120.930 120.200 0.048 0.000 2.072 63 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 63 E C 2.129 178.742 176.600 0.021 0.000 0.985 63 E CA 1.148 57.567 56.400 0.032 0.000 0.801 63 E CB -0.136 29.579 29.700 0.025 0.000 0.750 63 E HN 0.227 nan 8.360 nan 0.000 0.452 64 V N 0.008 119.926 119.914 0.007 0.000 2.255 64 V HA -0.383 3.737 4.120 -0.001 0.000 0.247 64 V C 2.525 178.620 176.094 0.002 0.000 1.051 64 V CA 1.932 64.227 62.300 -0.009 0.000 1.018 64 V CB -0.666 31.135 31.823 -0.037 0.000 0.641 64 V HN 0.482 nan 8.190 nan 0.000 0.445 65 C N -0.541 118.766 119.300 0.011 0.000 2.429 65 C HA -0.173 4.286 4.460 -0.001 0.000 0.277 65 C C 2.785 177.802 174.990 0.044 0.000 1.262 65 C CA 1.379 60.414 59.018 0.029 0.000 1.733 65 C CB -0.954 26.810 27.740 0.039 0.000 2.010 65 C HN 0.585 nan 8.230 nan 0.000 0.483 66 K N 0.439 120.866 120.400 0.044 0.000 2.057 66 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 66 K C 2.194 178.816 176.600 0.037 0.000 1.049 66 K CA 1.485 57.798 56.287 0.043 0.000 0.931 66 K CB -0.177 32.347 32.500 0.041 0.000 0.714 66 K HN 0.580 nan 8.250 nan 0.000 0.440 67 Q N 0.255 120.074 119.800 0.032 0.000 2.119 67 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 67 Q C 2.234 178.259 176.000 0.042 0.000 0.972 67 Q CA 1.134 56.955 55.803 0.030 0.000 0.847 67 Q CB -0.015 28.736 28.738 0.021 0.000 0.903 67 Q HN 0.334 nan 8.270 nan 0.000 0.433 68 L N 0.312 121.567 121.223 0.053 0.000 2.046 68 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 68 L C 2.703 179.622 176.870 0.080 0.000 1.077 68 L CA 1.243 56.139 54.840 0.092 0.000 0.747 68 L CB -0.439 41.701 42.059 0.135 0.000 0.896 68 L HN 0.193 nan 8.230 nan 0.000 0.432 69 R N 0.116 120.654 120.500 0.063 0.000 2.081 69 R HA -0.247 4.093 4.340 -0.001 0.000 0.235 69 R C 2.342 178.663 176.300 0.034 0.000 1.131 69 R CA 1.769 57.897 56.100 0.047 0.000 0.960 69 R CB -0.123 30.203 30.300 0.043 0.000 0.856 69 R HN 0.237 nan 8.270 nan 0.000 0.436 70 Q N 0.830 120.650 119.800 0.033 0.000 2.170 70 Q HA -0.164 4.176 4.340 -0.001 0.000 0.203 70 Q C 1.427 177.441 176.000 0.024 0.000 0.976 70 Q CA 1.766 57.585 55.803 0.025 0.000 0.858 70 Q CB 0.035 28.787 28.738 0.024 0.000 0.907 70 Q HN 0.468 nan 8.270 nan 0.000 0.433 71 Q N -0.331 119.488 119.800 0.031 0.000 2.444 71 Q HA 0.031 4.371 4.340 -0.001 0.000 0.206 71 Q C -0.305 175.707 176.000 0.021 0.000 0.948 71 Q CA 0.273 56.094 55.803 0.030 0.000 0.946 71 Q CB 0.474 29.238 28.738 0.045 0.000 1.027 71 Q HN 0.199 nan 8.270 nan 0.000 0.513 72 K N -0.609 119.801 120.400 0.017 0.000 3.281 72 K HA -0.187 4.133 4.320 -0.001 0.000 0.295 72 K C -0.602 175.988 176.600 -0.016 0.000 1.233 72 K CA 0.630 56.917 56.287 0.001 0.000 0.866 72 K CB -2.293 30.203 32.500 -0.006 0.000 1.265 72 K HN 0.299 nan 8.250 nan 0.000 0.482 73 L N 0.762 121.989 121.223 0.006 0.000 2.326 73 L HA 0.440 4.779 4.340 -0.001 0.000 0.278 73 L C 0.590 177.426 176.870 -0.058 0.000 1.092 73 L CA -0.192 54.626 54.840 -0.036 0.000 0.810 73 L CB 1.100 43.220 42.059 0.103 0.000 1.153 73 L HN 0.123 nan 8.230 nan 0.000 0.439 74 M N 4.133 123.591 119.600 -0.236 0.000 2.134 74 M HA 0.496 4.976 4.480 -0.001 0.000 0.310 74 M C -1.803 174.271 176.300 -0.377 0.000 0.966 74 M CA -0.246 54.947 55.300 -0.178 0.000 0.922 74 M CB 1.054 33.578 32.600 -0.128 0.000 1.537 74 M HN 0.326 nan 8.290 nan 0.000 0.424 75 F N 4.810 124.742 119.950 -0.030 0.000 2.563 75 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 75 F C -2.179 173.590 175.800 -0.052 0.000 1.076 75 F CA -1.952 56.024 58.000 -0.040 0.000 0.921 75 F CB 1.691 40.664 39.000 -0.045 0.000 1.209 75 F HN 0.436 nan 8.300 nan 0.000 0.462 76 P HA 0.280 nan 4.420 nan 0.000 0.271 76 P C -0.872 176.435 177.300 0.011 0.000 1.226 76 P CA 0.303 63.425 63.100 0.037 0.000 0.765 76 P CB 0.463 32.169 31.700 0.011 0.000 0.835 77 I N 3.760 124.299 120.570 -0.052 0.000 2.478 77 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 77 I C -0.667 175.332 176.117 -0.198 0.000 1.042 77 I CA -1.003 60.230 61.300 -0.111 0.000 1.067 77 I CB 1.968 39.909 38.000 -0.097 0.000 1.233 77 I HN 0.122 nan 8.210 nan 0.000 0.431 78 L N 7.901 128.995 121.223 -0.215 0.000 2.276 78 L HA 0.521 4.861 4.340 -0.001 0.000 0.286 78 L C -0.464 176.231 176.870 -0.292 0.000 1.024 78 L CA -0.208 54.470 54.840 -0.270 0.000 0.826 78 L CB 0.815 42.737 42.059 -0.229 0.000 1.211 78 L HN 0.448 nan 8.230 nan 0.000 0.422 79 M N 5.362 124.727 119.600 -0.392 0.000 2.216 79 M HA 0.300 4.779 4.480 -0.001 0.000 0.356 79 M C -0.695 175.471 176.300 -0.223 0.000 1.205 79 M CA -0.436 54.664 55.300 -0.334 0.000 1.122 79 M CB 1.179 33.509 32.600 -0.451 0.000 1.571 79 M HN 0.457 nan 8.290 nan 0.000 0.464 80 L N 3.337 124.456 121.223 -0.173 0.000 2.296 80 L HA 0.524 4.864 4.340 -0.001 0.000 0.286 80 L C 0.201 177.038 176.870 -0.055 0.000 1.023 80 L CA 0.113 54.893 54.840 -0.101 0.000 0.812 80 L CB 1.616 43.630 42.059 -0.076 0.000 1.223 80 L HN 0.882 nan 8.230 nan 0.000 0.421 81 T N 1.524 116.080 114.554 0.003 0.000 2.912 81 T HA 0.905 5.255 4.350 -0.001 0.000 0.288 81 T C -0.053 174.686 174.700 0.064 0.000 1.030 81 T CA -0.663 61.456 62.100 0.031 0.000 1.020 81 T CB 1.695 70.600 68.868 0.062 0.000 1.056 81 T HN 0.686 nan 8.240 nan 0.000 0.480 82 A N 0.964 123.821 122.820 0.061 0.000 2.272 82 A HA 0.758 5.078 4.320 -0.001 0.000 0.275 82 A C 0.780 178.399 177.584 0.059 0.000 1.096 82 A CA -0.498 51.575 52.037 0.060 0.000 0.822 82 A CB -0.474 18.556 19.000 0.049 0.000 1.088 82 A HN 1.448 nan 8.150 nan 0.000 0.495 83 K N -0.345 120.084 120.400 0.049 0.000 2.451 83 K HA 0.428 4.748 4.320 -0.001 0.000 0.280 83 K C 0.698 177.321 176.600 0.038 0.000 1.020 83 K CA 1.309 57.621 56.287 0.042 0.000 1.008 83 K CB -1.662 30.856 32.500 0.031 0.000 0.917 83 K HN 2.346 nan 8.250 nan 0.000 0.478 84 D N -0.752 119.671 120.400 0.037 0.000 2.811 84 D HA 0.030 4.670 4.640 -0.001 0.000 0.231 84 D C 0.209 176.532 176.300 0.039 0.000 1.157 84 D CA 2.033 56.052 54.000 0.033 0.000 0.716 84 D CB -2.221 38.594 40.800 0.024 0.000 1.077 84 D HN 1.783 nan 8.370 nan 0.000 0.428 85 E N -1.197 119.035 120.200 0.053 0.000 2.683 85 E HA 0.630 4.979 4.350 -0.001 0.000 0.224 85 E C 0.035 176.691 176.600 0.093 0.000 1.046 85 E CA 0.831 57.272 56.400 0.069 0.000 0.811 85 E CB 0.003 29.749 29.700 0.077 0.000 1.296 85 E HN 1.782 nan 8.360 nan 0.000 0.421 86 E N 0.886 121.128 120.200 0.070 0.000 2.392 86 E HA 0.561 4.910 4.350 -0.001 0.000 0.264 86 E C -0.679 175.992 176.600 0.118 0.000 1.024 86 E CA -0.336 56.107 56.400 0.072 0.000 0.903 86 E CB 0.578 30.291 29.700 0.022 0.000 0.963 86 E HN 0.693 nan 8.360 nan 0.000 0.432 87 F N 1.698 121.625 119.950 -0.038 0.000 2.480 87 F HA 0.367 4.894 4.527 -0.001 0.000 0.329 87 F C -0.103 175.643 175.800 -0.090 0.000 1.091 87 F CA -1.261 56.717 58.000 -0.038 0.000 0.972 87 F CB 2.392 41.392 39.000 0.000 0.000 1.150 87 F HN 0.467 nan 8.300 nan 0.000 0.467 88 D N 4.770 124.720 120.400 -0.751 0.000 2.352 88 D HA 0.109 4.749 4.640 -0.001 0.000 0.245 88 D C 0.541 176.634 176.300 -0.345 0.000 1.224 88 D CA 0.229 53.947 54.000 -0.470 0.000 0.879 88 D CB 0.852 41.388 40.800 -0.440 0.000 1.057 88 D HN 0.619 nan 8.370 nan 0.000 0.491 89 K N 2.130 122.424 120.400 -0.175 0.000 2.365 89 K HA -0.021 4.299 4.320 -0.001 0.000 0.199 89 K C 1.728 178.342 176.600 0.023 0.000 1.045 89 K CA 0.382 56.608 56.287 -0.101 0.000 0.962 89 K CB 0.440 32.744 32.500 -0.327 0.000 0.759 89 K HN 0.281 nan 8.250 nan 0.000 0.469 90 V N 1.373 121.267 119.914 -0.033 0.000 2.379 90 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 90 V C 2.065 178.167 176.094 0.014 0.000 1.044 90 V CA 1.159 63.457 62.300 -0.004 0.000 1.036 90 V CB -0.321 31.485 31.823 -0.029 0.000 0.664 90 V HN 0.247 nan 8.190 nan 0.000 0.453 91 L N 1.735 122.936 121.223 -0.036 0.000 2.046 91 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 91 L C 2.356 179.301 176.870 0.124 0.000 1.077 91 L CA 2.483 57.313 54.840 -0.016 0.000 0.747 91 L CB -1.393 40.575 42.059 -0.151 0.000 0.896 91 L HN 0.259 nan 8.230 nan 0.000 0.432 92 G N -0.260 108.702 108.800 0.271 0.000 2.469 92 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.219 92 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.219 92 G C 1.599 176.667 174.900 0.281 0.000 1.150 92 G CA 1.113 46.507 45.100 0.488 0.000 0.763 92 G HN 0.431 nan 8.290 nan 0.000 0.561 93 L N 0.705 122.056 121.223 0.212 0.000 2.093 93 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 93 L C 2.689 179.615 176.870 0.094 0.000 1.085 93 L CA 1.953 56.875 54.840 0.136 0.000 0.755 93 L CB -0.590 41.531 42.059 0.104 0.000 0.904 93 L HN 0.385 nan 8.230 nan 0.000 0.435 94 E N -0.564 119.686 120.200 0.084 0.000 2.118 94 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 94 E C 2.054 178.695 176.600 0.069 0.000 0.992 94 E CA 1.467 57.904 56.400 0.062 0.000 0.804 94 E CB -0.273 29.456 29.700 0.049 0.000 0.741 94 E HN 0.512 nan 8.360 nan 0.000 0.458 95 L N -0.662 120.618 121.223 0.096 0.000 2.591 95 L HA 0.128 4.467 4.340 -0.001 0.000 0.228 95 L C 1.395 178.308 176.870 0.072 0.000 1.133 95 L CA 0.373 55.268 54.840 0.092 0.000 0.880 95 L CB 0.145 42.284 42.059 0.134 0.000 1.033 95 L HN 0.322 nan 8.230 nan 0.000 0.450 96 G N 0.004 108.844 108.800 0.067 0.000 2.157 96 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 96 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 96 G C 0.401 175.312 174.900 0.018 0.000 0.979 96 G CA -0.028 45.099 45.100 0.045 0.000 0.650 96 G HN 0.475 nan 8.290 nan 0.000 0.529 97 A N -0.032 122.795 122.820 0.012 0.000 2.462 97 A HA 0.563 4.883 4.320 -0.001 0.000 0.243 97 A C 1.046 178.561 177.584 -0.116 0.000 1.076 97 A CA 0.817 52.787 52.037 -0.111 0.000 0.773 97 A CB 0.332 19.214 19.000 -0.196 0.000 1.010 97 A HN 0.257 nan 8.150 nan 0.000 0.493 98 D N -0.258 120.030 120.400 -0.187 0.000 2.388 98 D HA 0.115 4.755 4.640 -0.001 0.000 0.208 98 D C -0.395 175.816 176.300 -0.147 0.000 1.035 98 D CA 0.692 54.622 54.000 -0.116 0.000 0.875 98 D CB 0.574 41.325 40.800 -0.082 0.000 0.984 98 D HN 0.666 nan 8.370 nan 0.000 0.508 99 D N -1.528 118.655 120.400 -0.361 0.000 2.692 99 D HA 0.241 4.881 4.640 -0.001 0.000 0.290 99 D C -1.921 173.975 176.300 -0.674 0.000 1.281 99 D CA -0.510 53.316 54.000 -0.291 0.000 0.804 99 D CB 1.045 41.769 40.800 -0.126 0.000 1.331 99 D HN -0.245 nan 8.370 nan 0.000 0.432 100 Y N 0.101 120.368 120.300 -0.055 0.000 2.492 100 Y HA 0.609 5.158 4.550 -0.001 0.000 0.346 100 Y C -0.367 175.489 175.900 -0.074 0.000 0.997 100 Y CA -0.886 57.171 58.100 -0.072 0.000 1.025 100 Y CB 2.215 40.658 38.460 -0.028 0.000 1.263 100 Y HN 0.318 nan 8.280 nan 0.000 0.454 101 M N 2.924 122.536 119.600 0.021 0.000 2.386 101 M HA 0.539 5.019 4.480 -0.001 0.000 0.293 101 M C -1.019 175.294 176.300 0.021 0.000 1.120 101 M CA -0.484 54.800 55.300 -0.025 0.000 0.909 101 M CB 1.977 34.465 32.600 -0.185 0.000 1.661 101 M HN 0.822 nan 8.290 nan 0.000 0.452 102 T N 0.970 115.570 114.554 0.077 0.000 2.934 102 T HA 0.556 4.906 4.350 -0.001 0.000 0.283 102 T C -0.571 174.258 174.700 0.215 0.000 1.005 102 T CA -0.851 61.319 62.100 0.116 0.000 1.041 102 T CB 1.306 70.232 68.868 0.096 0.000 1.042 102 T HN 0.709 nan 8.240 nan 0.000 0.505 103 K N 2.512 123.034 120.400 0.202 0.000 2.182 103 K HA 0.479 4.799 4.320 -0.001 0.000 0.262 103 K C -2.308 174.348 176.600 0.094 0.000 0.957 103 K CA -2.001 54.419 56.287 0.222 0.000 0.842 103 K CB 1.376 33.983 32.500 0.179 0.000 1.099 103 K HN 0.564 nan 8.250 nan 0.000 0.438 104 P HA 0.209 nan 4.420 nan 0.000 0.276 104 P C -1.033 176.296 177.300 0.048 0.000 1.244 104 P CA -0.316 62.751 63.100 -0.055 0.000 0.801 104 P CB 0.405 32.047 31.700 -0.098 0.000 1.006 105 F N -1.842 118.115 119.950 0.012 0.000 2.613 105 F HA 0.634 5.161 4.527 -0.001 0.000 0.314 105 F C -0.231 175.579 175.800 0.017 0.000 1.075 105 F CA -1.270 56.738 58.000 0.014 0.000 0.945 105 F CB 0.908 39.915 39.000 0.011 0.000 1.310 105 F HN 0.339 nan 8.300 nan 0.000 0.467 106 S N 0.385 116.209 115.700 0.207 0.000 2.672 106 S HA 0.553 5.022 4.470 -0.001 0.000 0.276 106 S C -2.232 172.503 174.600 0.225 0.000 1.207 106 S CA -1.242 57.034 58.200 0.126 0.000 1.002 106 S CB 1.623 64.877 63.200 0.090 0.000 0.998 106 S HN 0.526 nan 8.310 nan 0.000 0.542 107 P HA -0.073 nan 4.420 nan 0.000 0.216 107 P C 1.404 178.785 177.300 0.135 0.000 1.153 107 P CA 1.267 64.468 63.100 0.167 0.000 0.858 107 P CB 0.049 31.826 31.700 0.128 0.000 0.789 108 R N -0.478 120.084 120.500 0.104 0.000 2.115 108 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 108 R C 2.361 178.708 176.300 0.077 0.000 1.111 108 R CA 1.080 57.228 56.100 0.079 0.000 0.976 108 R CB -0.448 29.889 30.300 0.061 0.000 0.870 108 R HN 0.340 nan 8.270 nan 0.000 0.445 109 E N 0.541 120.802 120.200 0.100 0.000 2.047 109 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 109 E C 1.931 178.553 176.600 0.036 0.000 0.987 109 E CA 1.235 57.682 56.400 0.079 0.000 0.799 109 E CB 0.027 29.794 29.700 0.112 0.000 0.752 109 E HN 0.125 nan 8.360 nan 0.000 0.449 110 V N 1.232 121.175 119.914 0.048 0.000 2.343 110 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 110 V C 1.577 177.654 176.094 -0.028 0.000 1.051 110 V CA 2.456 64.713 62.300 -0.071 0.000 1.036 110 V CB -0.605 31.135 31.823 -0.137 0.000 0.654 110 V HN 0.346 nan 8.190 nan 0.000 0.451 111 N N 0.162 118.885 118.700 0.039 0.000 2.104 111 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 111 N C 1.946 177.485 175.510 0.049 0.000 1.024 111 N CA 1.342 54.432 53.050 0.066 0.000 0.853 111 N CB -0.356 38.184 38.487 0.088 0.000 1.008 111 N HN 0.587 nan 8.380 nan 0.000 0.424 112 A N 1.529 124.369 122.820 0.033 0.000 1.898 112 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 112 A C 2.118 179.704 177.584 0.004 0.000 1.181 112 A CA 1.121 53.173 52.037 0.024 0.000 0.620 112 A CB -0.326 18.689 19.000 0.025 0.000 0.819 112 A HN 0.207 nan 8.150 nan 0.000 0.442 113 R N -0.778 119.709 120.500 -0.022 0.000 2.075 113 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 113 R C 2.022 178.285 176.300 -0.063 0.000 1.126 113 R CA 1.359 57.431 56.100 -0.047 0.000 0.963 113 R CB -0.525 29.727 30.300 -0.080 0.000 0.858 113 R HN 0.380 nan 8.270 nan 0.000 0.435 114 V N 1.636 121.501 119.914 -0.081 0.000 2.358 114 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 114 V C 2.426 178.492 176.094 -0.047 0.000 1.047 114 V CA 1.736 63.963 62.300 -0.121 0.000 1.035 114 V CB -0.441 31.250 31.823 -0.221 0.000 0.658 114 V HN 0.320 nan 8.190 nan 0.000 0.452 115 K N 0.390 120.805 120.400 0.025 0.000 2.026 115 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 115 K C 2.180 178.799 176.600 0.032 0.000 1.048 115 K CA 1.692 58.022 56.287 0.072 0.000 0.929 115 K CB -0.358 32.190 32.500 0.080 0.000 0.713 115 K HN 0.409 nan 8.250 nan 0.000 0.439 116 A N 1.198 124.025 122.820 0.012 0.000 1.902 116 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 116 A C 2.098 179.680 177.584 -0.003 0.000 1.181 116 A CA 1.542 53.582 52.037 0.005 0.000 0.623 116 A CB -0.550 18.451 19.000 0.002 0.000 0.818 116 A HN 0.369 nan 8.150 nan 0.000 0.443 117 I N -0.463 120.095 120.570 -0.020 0.000 2.252 117 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 117 I C 2.274 178.382 176.117 -0.016 0.000 1.102 117 I CA 1.018 62.301 61.300 -0.029 0.000 1.385 117 I CB -0.264 37.701 38.000 -0.058 0.000 1.064 117 I HN 0.266 nan 8.210 nan 0.000 0.414 118 L N 0.102 121.321 121.223 -0.007 0.000 2.201 118 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 118 L C 2.686 179.568 176.870 0.020 0.000 1.105 118 L CA 1.088 55.937 54.840 0.014 0.000 0.775 118 L CB -0.446 41.641 42.059 0.048 0.000 0.913 118 L HN 0.202 nan 8.230 nan 0.000 0.440 119 R N 0.238 120.749 120.500 0.018 0.000 2.073 119 R HA -0.060 4.279 4.340 -0.001 0.000 0.229 119 R C 2.294 178.598 176.300 0.008 0.000 1.120 119 R CA 0.794 56.903 56.100 0.016 0.000 0.967 119 R CB 0.029 30.339 30.300 0.016 0.000 0.862 119 R HN 0.211 nan 8.270 nan 0.000 0.436 120 R N 0.370 120.873 120.500 0.004 0.000 2.355 120 R HA -0.050 4.289 4.340 -0.001 0.000 0.219 120 R C 0.463 176.763 176.300 -0.001 0.000 1.107 120 R CA 0.979 57.080 56.100 0.001 0.000 1.021 120 R CB -0.047 30.253 30.300 -0.001 0.000 0.852 120 R HN 0.266 nan 8.270 nan 0.000 0.475 121 S N 0.000 115.700 115.700 -0.000 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 121 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 121 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517