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 1xcj_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLFAPGEDCG PAWRAAPAAY DTSDTHLQIL GKPVMERWET PYMHSLAAAA DATA SEQUENCE ASRGGRVLEV GFGMAIAASR VQQAPIKEHW IIECNDGVFQ RLQNWALKQP DATA SEQUENCE HKVVPLKGLW EEVAPTLPDG HFDGILYDTY PLSEETWHTH QFNFIKTHAF DATA SEQUENCE RLLKPGGILT YCNLTSWGEL MKSKYTDITA MFEETQVPAL LEAGFQRENI DATA SEQUENCE CTEVMALVPP ADCRYYAFPQ MITPLVTKH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.331 177.300 0.051 0.000 1.155 7 P CA 0.000 63.202 63.100 0.171 0.000 0.800 7 P CB 0.000 31.824 31.700 0.207 0.000 0.726 8 L N 0.209 121.425 121.223 -0.012 0.000 2.056 8 L HA 0.170 -2.083 4.340 -10.989 0.000 0.207 8 L C 0.602 177.130 176.870 -0.570 0.000 1.078 8 L CA 1.739 56.414 54.840 -0.275 0.000 0.749 8 L CB -0.672 41.188 42.059 -0.332 0.000 0.901 8 L HN 0.415 nan 8.230 nan 0.000 0.433 9 F N -1.320 118.385 119.950 -0.408 0.000 2.520 9 F HA 0.623 -1.489 4.527 -11.065 0.000 0.322 9 F C 0.441 176.234 175.800 -0.011 0.000 1.103 9 F CA -1.138 56.724 58.000 -0.230 0.000 0.926 9 F CB 0.997 39.792 39.000 -0.343 0.000 1.154 9 F HN -0.213 nan 8.300 nan 0.000 0.453 10 A N 3.837 126.757 122.820 0.167 0.000 2.322 10 A HA 0.629 -1.644 4.320 -10.989 0.000 0.269 10 A C -2.485 175.215 177.584 0.193 0.000 1.094 10 A CA -1.693 50.436 52.037 0.153 0.000 0.807 10 A CB -0.238 18.818 19.000 0.094 0.000 1.047 10 A HN 0.424 nan 8.150 nan 0.000 0.487 11 P HA 0.097 nan 4.420 nan 0.000 0.261 11 P C 0.893 178.272 177.300 0.130 0.000 1.183 11 P CA 1.831 65.023 63.100 0.154 0.000 0.761 11 P CB 0.281 32.053 31.700 0.121 0.000 0.785 12 G N 1.927 110.806 108.800 0.131 0.000 2.168 12 G HA2 -0.310 -2.943 3.960 -10.989 0.000 0.263 12 G HA3 -0.310 -2.943 3.960 -10.989 0.000 0.263 12 G C 0.204 175.172 174.900 0.113 0.000 0.977 12 G CA 0.339 45.502 45.100 0.106 0.000 0.659 12 G HN 0.692 nan 8.290 nan 0.000 0.533 13 E N 0.450 120.742 120.200 0.152 0.000 2.415 13 E HA 0.361 -1.882 4.350 -10.989 0.000 0.262 13 E C -0.722 175.979 176.600 0.168 0.000 1.038 13 E CA 0.001 56.501 56.400 0.168 0.000 0.921 13 E CB 0.396 30.232 29.700 0.227 0.000 0.950 13 E HN 0.118 nan 8.360 nan 0.000 0.438 14 D N 3.295 123.782 120.400 0.145 0.000 2.602 14 D HA 0.200 -1.753 4.640 -10.989 0.000 0.245 14 D C -0.867 175.522 176.300 0.148 0.000 1.325 14 D CA -0.604 53.473 54.000 0.127 0.000 0.952 14 D CB 0.783 41.633 40.800 0.082 0.000 1.317 14 D HN 0.404 nan 8.370 nan 0.000 0.577 15 C N 2.824 122.245 119.300 0.201 0.000 2.855 15 C HA 0.378 -1.755 4.460 -10.989 0.000 0.279 15 C C 2.181 177.335 174.990 0.275 0.000 1.270 15 C CA 0.193 59.379 59.018 0.280 0.000 1.702 15 C CB -0.602 27.424 27.740 0.477 0.000 1.949 15 C HN 0.742 nan 8.230 nan 0.000 0.618 16 G N 3.349 112.232 108.800 0.138 0.000 2.552 16 G HA2 -0.166 -2.800 3.960 -10.989 0.000 0.216 16 G HA3 -0.166 -2.800 3.960 -10.989 0.000 0.216 16 G C 0.018 174.987 174.900 0.115 0.000 1.240 16 G CA 1.193 46.344 45.100 0.086 0.000 0.796 16 G HN 0.406 nan 8.290 nan 0.000 0.568 17 P HA -0.095 nan 4.420 nan 0.000 0.216 17 P C 1.652 178.997 177.300 0.074 0.000 1.150 17 P CA 2.143 65.279 63.100 0.061 0.000 0.843 17 P CB -0.177 31.548 31.700 0.041 0.000 0.787 18 A N -1.952 120.927 122.820 0.098 0.000 2.195 18 A HA -0.024 -2.298 4.320 -10.989 0.000 0.210 18 A C 2.139 179.764 177.584 0.069 0.000 1.165 18 A CA -0.135 51.939 52.037 0.063 0.000 0.806 18 A CB -1.487 17.534 19.000 0.035 0.000 0.847 18 A HN 0.178 nan 8.150 nan 0.000 0.482 19 W N 1.241 122.523 121.300 -0.029 0.000 2.317 19 W HA -0.213 -2.276 4.660 -11.205 0.000 0.318 19 W C 2.385 178.880 176.519 -0.040 0.000 1.227 19 W CA 2.117 59.440 57.345 -0.037 0.000 1.269 19 W CB -0.294 29.148 29.460 -0.029 0.000 1.155 19 W HN 0.386 nan 8.180 nan 0.000 0.484 20 R N 0.479 121.068 120.500 0.147 0.000 2.094 20 R HA -0.206 -2.460 4.340 -10.989 0.000 0.239 20 R C 2.073 178.350 176.300 -0.038 0.000 1.137 20 R CA 2.338 58.470 56.100 0.053 0.000 0.943 20 R CB -0.827 29.497 30.300 0.041 0.000 0.850 20 R HN 0.119 nan 8.270 nan 0.000 0.433 21 A N 0.166 122.957 122.820 -0.048 0.000 2.251 21 A HA 0.315 -1.958 4.320 -10.989 0.000 0.209 21 A C 0.694 178.209 177.584 -0.116 0.000 1.187 21 A CA 0.475 52.472 52.037 -0.066 0.000 0.823 21 A CB -0.057 18.917 19.000 -0.043 0.000 0.846 21 A HN 0.438 nan 8.150 nan 0.000 0.486 22 A N 1.377 124.080 122.820 -0.195 0.000 2.488 22 A HA 0.506 -1.767 4.320 -10.989 0.000 0.249 22 A C -2.455 174.961 177.584 -0.280 0.000 1.083 22 A CA -1.073 50.796 52.037 -0.280 0.000 0.768 22 A CB -0.359 18.355 19.000 -0.475 0.000 1.017 22 A HN 0.226 nan 8.150 nan 0.000 0.496 23 P HA 0.262 nan 4.420 nan 0.000 0.268 23 P C -0.450 176.706 177.300 -0.239 0.000 1.204 23 P CA 0.234 63.230 63.100 -0.175 0.000 0.768 23 P CB 0.808 32.431 31.700 -0.127 0.000 0.842 24 A N 3.372 126.080 122.820 -0.186 0.000 2.391 24 A HA 0.540 -1.733 4.320 -10.989 0.000 0.316 24 A C 0.444 177.889 177.584 -0.232 0.000 1.381 24 A CA -0.447 51.428 52.037 -0.271 0.000 0.998 24 A CB -0.419 18.495 19.000 -0.144 0.000 1.147 24 A HN 0.522 nan 8.150 nan 0.000 0.545 25 A N 3.581 126.221 122.820 -0.300 0.000 2.506 25 A HA 0.570 -1.704 4.320 -10.989 0.000 0.320 25 A C -0.846 176.626 177.584 -0.186 0.000 1.424 25 A CA -0.265 51.668 52.037 -0.173 0.000 1.044 25 A CB -0.458 18.456 19.000 -0.144 0.000 1.140 25 A HN 0.695 nan 8.150 nan 0.000 0.538 26 Y N 2.414 122.695 120.300 -0.033 0.000 2.367 26 Y HA 0.293 -1.733 4.550 -10.961 0.000 0.342 26 Y C 0.678 176.582 175.900 0.007 0.000 0.979 26 Y CA -0.909 57.185 58.100 -0.010 0.000 1.161 26 Y CB 0.864 39.315 38.460 -0.014 0.000 1.155 26 Y HN 0.805 nan 8.280 nan 0.000 0.503 27 D N -0.304 120.193 120.400 0.161 0.000 2.361 27 D HA -0.077 -2.031 4.640 -10.989 0.000 0.239 27 D C 1.472 177.837 176.300 0.108 0.000 1.200 27 D CA 0.047 54.115 54.000 0.113 0.000 0.915 27 D CB 0.552 41.418 40.800 0.110 0.000 1.170 27 D HN 0.568 nan 8.370 nan 0.000 0.444 28 T N -0.461 114.137 114.554 0.073 0.000 2.685 28 T HA -0.242 -2.486 4.350 -10.989 0.000 0.268 28 T C 1.608 176.343 174.700 0.058 0.000 1.034 28 T CA 2.397 64.531 62.100 0.056 0.000 1.149 28 T CB -0.750 68.142 68.868 0.039 0.000 0.860 28 T HN 0.493 nan 8.240 nan 0.000 0.449 29 S N 0.319 116.064 115.700 0.076 0.000 2.522 29 S HA 0.062 -2.061 4.470 -10.989 0.000 0.227 29 S C 0.870 175.511 174.600 0.068 0.000 0.986 29 S CA 0.869 59.112 58.200 0.070 0.000 0.929 29 S CB -0.428 62.826 63.200 0.090 0.000 0.769 29 S HN 0.702 nan 8.310 nan 0.000 0.529 30 D N 0.516 120.969 120.400 0.088 0.000 2.699 30 D HA -0.153 -2.107 4.640 -10.989 0.000 0.239 30 D C 0.462 176.802 176.300 0.067 0.000 1.136 30 D CA 1.149 55.201 54.000 0.086 0.000 0.668 30 D CB -1.568 39.249 40.800 0.029 0.000 1.060 30 D HN 0.396 nan 8.370 nan 0.000 0.429 31 T N -1.479 113.129 114.554 0.091 0.000 2.975 31 T HA 0.182 -2.061 4.350 -10.989 0.000 0.257 31 T C -0.096 174.472 174.700 -0.220 0.000 1.003 31 T CA 0.333 62.419 62.100 -0.023 0.000 0.932 31 T CB 0.094 68.986 68.868 0.040 0.000 1.087 31 T HN 0.405 nan 8.240 nan 0.000 0.512 32 H N -0.090 119.024 119.070 0.074 0.000 2.961 32 H HA 0.640 -1.404 4.556 -11.000 0.000 0.371 32 H C -1.359 173.964 175.328 -0.009 0.000 1.190 32 H CA -0.684 55.394 56.048 0.049 0.000 1.138 32 H CB 1.809 31.603 29.762 0.054 0.000 1.816 32 H HN 0.053 nan 8.280 nan 0.000 0.551 33 L N 2.238 123.470 121.223 0.015 0.000 2.406 33 L HA 0.442 -1.812 4.340 -10.989 0.000 0.272 33 L C -1.334 175.400 176.870 -0.228 0.000 0.980 33 L CA -0.465 54.223 54.840 -0.254 0.000 0.831 33 L CB 1.698 43.508 42.059 -0.415 0.000 1.253 33 L HN 0.709 nan 8.230 nan 0.000 0.406 34 Q N 5.089 124.731 119.800 -0.264 0.000 2.340 34 Q HA 0.640 -1.613 4.340 -10.989 0.000 0.268 34 Q C -1.732 174.060 176.000 -0.346 0.000 1.031 34 Q CA -0.626 55.027 55.803 -0.249 0.000 0.804 34 Q CB 2.516 31.156 28.738 -0.164 0.000 1.286 34 Q HN 0.691 nan 8.270 nan 0.000 0.448 35 I N 5.006 125.328 120.570 -0.412 0.000 2.478 35 I HA 0.220 -2.203 4.170 -10.989 0.000 0.287 35 I C -0.114 175.697 176.117 -0.510 0.000 1.042 35 I CA -0.726 60.224 61.300 -0.584 0.000 1.067 35 I CB 1.730 39.138 38.000 -0.986 0.000 1.233 35 I HN 0.844 nan 8.210 nan 0.000 0.431 36 L N 6.521 127.501 121.223 -0.405 0.000 3.717 36 L HA -0.287 -2.541 4.340 -10.989 0.000 0.414 36 L C 1.172 177.931 176.870 -0.184 0.000 1.228 36 L CA 0.825 55.513 54.840 -0.255 0.000 0.918 36 L CB -1.641 40.294 42.059 -0.206 0.000 1.865 36 L HN 1.170 nan 8.230 nan 0.000 0.922 37 G N -1.632 107.056 108.800 -0.187 0.000 2.184 37 G HA2 -0.277 -2.911 3.960 -10.989 0.000 0.264 37 G HA3 -0.277 -2.911 3.960 -10.989 0.000 0.264 37 G C 0.325 175.129 174.900 -0.160 0.000 0.975 37 G CA 0.647 45.657 45.100 -0.149 0.000 0.642 37 G HN 0.315 nan 8.290 nan 0.000 0.536 38 K N 0.633 120.910 120.400 -0.204 0.000 2.123 38 K HA 0.519 -1.754 4.320 -10.989 0.000 0.259 38 K C -2.775 173.699 176.600 -0.210 0.000 0.960 38 K CA -2.085 54.074 56.287 -0.214 0.000 0.872 38 K CB 2.331 34.672 32.500 -0.266 0.000 1.079 38 K HN 0.072 nan 8.250 nan 0.000 0.440 39 P HA 0.143 nan 4.420 nan 0.000 0.258 39 P C 0.633 177.834 177.300 -0.165 0.000 1.647 39 P CA -0.325 62.778 63.100 0.006 0.000 1.099 39 P CB 0.586 32.459 31.700 0.288 0.000 1.604 40 V N 2.479 122.189 119.914 -0.340 0.000 2.407 40 V HA -0.012 -2.486 4.120 -10.989 0.000 0.245 40 V C 1.130 177.088 176.094 -0.227 0.000 1.041 40 V CA 1.893 63.917 62.300 -0.460 0.000 1.040 40 V CB -0.494 31.064 31.823 -0.443 0.000 0.671 40 V HN 0.437 nan 8.190 nan 0.000 0.455 41 M N -0.554 118.952 119.600 -0.158 0.000 2.470 41 M HA 0.529 -1.585 4.480 -10.989 0.000 0.285 41 M C -1.770 174.494 176.300 -0.059 0.000 1.213 41 M CA -0.682 54.540 55.300 -0.131 0.000 0.901 41 M CB 2.264 34.770 32.600 -0.157 0.000 1.718 41 M HN 0.141 nan 8.290 nan 0.000 0.469 42 E N 1.761 121.890 120.200 -0.118 0.000 2.290 42 E HA 0.390 -1.854 4.350 -10.989 0.000 0.274 42 E C -0.338 176.053 176.600 -0.348 0.000 0.889 42 E CA -0.577 55.717 56.400 -0.176 0.000 0.760 42 E CB 2.274 32.039 29.700 0.108 0.000 1.206 42 E HN 0.745 nan 8.360 nan 0.000 0.419 43 R N 3.011 123.360 120.500 -0.253 0.000 2.159 43 R HA -0.113 -2.367 4.340 -10.989 0.000 0.237 43 R C 1.818 178.021 176.300 -0.162 0.000 1.131 43 R CA 1.828 57.812 56.100 -0.195 0.000 0.982 43 R CB -0.014 30.221 30.300 -0.109 0.000 0.868 43 R HN 0.733 nan 8.270 nan 0.000 0.453 44 W N 0.496 121.737 121.300 -0.099 0.000 2.387 44 W HA -0.157 -2.094 4.660 -10.994 0.000 0.272 44 W C 0.272 176.761 176.519 -0.049 0.000 1.224 44 W CA 0.636 57.943 57.345 -0.063 0.000 1.210 44 W CB -0.413 29.019 29.460 -0.046 0.000 1.125 44 W HN 0.141 nan 8.180 nan 0.000 0.572 45 E N 0.795 120.524 120.200 -0.785 0.000 2.427 45 E HA -0.097 -2.341 4.350 -10.989 0.000 0.196 45 E C 2.028 178.421 176.600 -0.345 0.000 1.028 45 E CA 1.301 57.251 56.400 -0.750 0.000 0.864 45 E CB -0.149 29.041 29.700 -0.849 0.000 0.813 45 E HN 0.167 nan 8.360 nan 0.000 0.514 46 T N 1.550 115.912 114.554 -0.320 0.000 2.594 46 T HA -0.204 -2.448 4.350 -10.989 0.000 0.266 46 T C -0.947 173.436 174.700 -0.529 0.000 1.070 46 T CA 1.885 63.719 62.100 -0.443 0.000 1.166 46 T CB -1.403 67.237 68.868 -0.380 0.000 0.862 46 T HN 0.218 nan 8.240 nan 0.000 0.436 47 P HA -0.093 nan 4.420 nan 0.000 0.216 47 P C 1.172 178.482 177.300 0.017 0.000 1.150 47 P CA 1.141 64.185 63.100 -0.094 0.000 0.837 47 P CB -0.168 31.547 31.700 0.026 0.000 0.786 48 Y N -0.940 119.283 120.300 -0.129 0.000 2.243 48 Y HA -0.120 -2.169 4.550 -10.999 0.000 0.293 48 Y C 2.257 178.099 175.900 -0.098 0.000 1.124 48 Y CA 0.963 59.008 58.100 -0.092 0.000 1.159 48 Y CB -0.378 38.010 38.460 -0.120 0.000 1.008 48 Y HN -0.257 nan 8.280 nan 0.000 0.527 49 M N 0.098 119.526 119.600 -0.287 0.000 2.108 49 M HA -0.278 -2.392 4.480 -10.989 0.000 0.261 49 M C 1.928 178.157 176.300 -0.118 0.000 1.066 49 M CA 1.878 56.987 55.300 -0.318 0.000 1.107 49 M CB -1.633 30.821 32.600 -0.244 0.000 1.356 49 M HN 0.517 nan 8.290 nan 0.000 0.406 50 H N -1.454 117.533 119.070 -0.138 0.000 2.421 50 H HA -0.098 -2.135 4.556 -10.989 0.000 0.298 50 H C 2.434 177.710 175.328 -0.086 0.000 1.087 50 H CA 1.246 57.243 56.048 -0.085 0.000 1.330 50 H CB 0.144 29.884 29.762 -0.037 0.000 1.388 50 H HN 0.372 nan 8.280 nan 0.000 0.526 51 S N 0.606 116.327 115.700 0.036 0.000 2.356 51 S HA -0.113 -2.237 4.470 -10.989 0.000 0.223 51 S C 2.121 176.676 174.600 -0.075 0.000 1.032 51 S CA 0.797 59.000 58.200 0.005 0.000 1.005 51 S CB -0.217 63.026 63.200 0.072 0.000 0.867 51 S HN 0.297 nan 8.310 nan 0.000 0.449 52 L N 1.050 122.148 121.223 -0.208 0.000 2.093 52 L HA -0.015 -2.268 4.340 -10.989 0.000 0.208 52 L C 3.023 179.827 176.870 -0.109 0.000 1.085 52 L CA 1.144 55.862 54.840 -0.203 0.000 0.755 52 L CB -0.828 41.024 42.059 -0.346 0.000 0.904 52 L HN 0.414 nan 8.230 nan 0.000 0.435 53 A N 0.412 123.179 122.820 -0.089 0.000 1.877 53 A HA -0.171 -2.445 4.320 -10.989 0.000 0.216 53 A C 2.572 180.122 177.584 -0.056 0.000 1.186 53 A CA 1.781 53.781 52.037 -0.062 0.000 0.620 53 A CB -0.795 18.178 19.000 -0.045 0.000 0.822 53 A HN 0.379 nan 8.150 nan 0.000 0.443 54 A N -0.293 122.500 122.820 -0.045 0.000 1.978 54 A HA 0.116 -2.158 4.320 -10.989 0.000 0.220 54 A C 2.451 180.017 177.584 -0.031 0.000 1.170 54 A CA 2.223 54.238 52.037 -0.037 0.000 0.636 54 A CB -0.888 18.100 19.000 -0.021 0.000 0.810 54 A HN 1.048 nan 8.150 nan 0.000 0.448 55 A N -0.308 122.494 122.820 -0.030 0.000 1.897 55 A HA 0.266 -2.008 4.320 -10.989 0.000 0.215 55 A C 2.483 180.058 177.584 -0.015 0.000 1.181 55 A CA 1.743 53.768 52.037 -0.020 0.000 0.620 55 A CB -0.978 18.008 19.000 -0.023 0.000 0.821 55 A HN 1.058 nan 8.150 nan 0.000 0.443 56 A N -0.487 122.320 122.820 -0.021 0.000 2.019 56 A HA 0.245 -2.029 4.320 -10.989 0.000 0.219 56 A C 2.112 179.687 177.584 -0.015 0.000 1.164 56 A CA 1.817 53.849 52.037 -0.008 0.000 0.644 56 A CB -0.563 18.430 19.000 -0.011 0.000 0.805 56 A HN 1.091 nan 8.150 nan 0.000 0.449 57 A N -0.078 122.719 122.820 -0.038 0.000 2.387 57 A HA 0.314 -1.959 4.320 -10.989 0.000 0.234 57 A C 1.919 179.480 177.584 -0.039 0.000 1.253 57 A CA 0.939 52.945 52.037 -0.052 0.000 0.894 57 A CB -0.627 18.320 19.000 -0.090 0.000 0.963 57 A HN 0.824 nan 8.150 nan 0.000 0.508 58 S N -0.124 115.562 115.700 -0.023 0.000 2.462 58 S HA -0.166 -2.290 4.470 -10.989 0.000 0.243 58 S C 1.539 176.132 174.600 -0.011 0.000 1.003 58 S CA 1.502 59.693 58.200 -0.015 0.000 0.970 58 S CB -0.248 62.949 63.200 -0.005 0.000 0.762 58 S HN 0.545 nan 8.310 nan 0.000 0.510 59 R N 0.471 120.965 120.500 -0.009 0.000 2.397 59 R HA 0.401 -1.852 4.340 -10.989 0.000 0.241 59 R C 1.614 177.903 176.300 -0.019 0.000 0.914 59 R CA 0.528 56.624 56.100 -0.007 0.000 1.071 59 R CB 0.303 30.606 30.300 0.005 0.000 1.116 59 R HN 0.502 nan 8.270 nan 0.000 0.524 60 G N 0.162 108.942 108.800 -0.034 0.000 2.561 60 G HA2 -0.251 -2.885 3.960 -10.989 0.000 0.289 60 G HA3 -0.251 -2.885 3.960 -10.989 0.000 0.289 60 G C 0.742 175.620 174.900 -0.036 0.000 1.169 60 G CA -0.182 44.886 45.100 -0.054 0.000 0.980 60 G HN 0.708 nan 8.290 nan 0.000 0.550 61 G N 0.180 108.961 108.800 -0.032 0.000 2.614 61 G HA2 -0.119 -2.752 3.960 -10.989 0.000 0.303 61 G HA3 -0.119 -2.752 3.960 -10.989 0.000 0.303 61 G C 0.436 175.340 174.900 0.007 0.000 1.270 61 G CA 1.722 46.810 45.100 -0.021 0.000 0.988 61 G HN 1.725 nan 8.290 nan 0.000 0.551 62 R N -0.543 119.955 120.500 -0.003 0.000 2.229 62 R HA 0.557 -1.696 4.340 -10.989 0.000 0.328 62 R C -0.531 175.884 176.300 0.191 0.000 1.009 62 R CA -0.544 55.592 56.100 0.060 0.000 0.864 62 R CB 1.009 31.200 30.300 -0.183 0.000 1.085 62 R HN 0.460 nan 8.270 nan 0.000 0.453 63 V N 6.170 126.244 119.914 0.267 0.000 2.459 63 V HA 0.363 -2.111 4.120 -10.989 0.000 0.295 63 V C -0.643 175.617 176.094 0.277 0.000 1.029 63 V CA -0.952 61.489 62.300 0.236 0.000 0.874 63 V CB 1.529 33.405 31.823 0.089 0.000 0.985 63 V HN 0.622 nan 8.190 nan 0.000 0.438 64 L N 4.193 125.402 121.223 -0.024 0.000 2.296 64 L HA 0.662 -1.592 4.340 -10.989 0.000 0.286 64 L C -0.325 176.525 176.870 -0.033 0.000 1.023 64 L CA 0.176 54.849 54.840 -0.279 0.000 0.812 64 L CB 1.462 42.807 42.059 -1.191 0.000 1.223 64 L HN 0.830 nan 8.230 nan 0.000 0.421 65 E N 4.020 124.266 120.200 0.077 0.000 2.218 65 E HA 0.540 -1.703 4.350 -10.989 0.000 0.263 65 E C -1.762 174.827 176.600 -0.019 0.000 0.879 65 E CA -0.806 55.635 56.400 0.067 0.000 0.762 65 E CB 1.712 31.549 29.700 0.228 0.000 1.166 65 E HN 0.524 nan 8.360 nan 0.000 0.415 66 V N 3.495 123.327 119.914 -0.136 0.000 2.328 66 V HA 0.723 -1.751 4.120 -10.989 0.000 0.278 66 V C 0.349 176.276 176.094 -0.279 0.000 1.021 66 V CA -0.001 62.160 62.300 -0.230 0.000 0.838 66 V CB 0.686 32.222 31.823 -0.477 0.000 0.999 66 V HN 0.913 nan 8.190 nan 0.000 0.447 67 G N 3.557 112.288 108.800 -0.115 0.000 3.380 67 G HA2 -0.189 -2.823 3.960 -10.989 0.000 0.685 67 G HA3 -0.189 -2.823 3.960 -10.989 0.000 0.685 67 G C -0.472 174.424 174.900 -0.006 0.000 1.136 67 G CA -0.038 45.013 45.100 -0.082 0.000 1.011 67 G HN 0.754 nan 8.290 nan 0.000 0.471 68 F N 2.906 122.792 119.950 -0.107 0.000 2.262 68 F HA 0.349 -1.720 4.527 -10.992 0.000 0.292 68 F C 2.277 177.992 175.800 -0.143 0.000 1.081 68 F CA 2.285 60.186 58.000 -0.164 0.000 1.355 68 F CB 0.064 38.962 39.000 -0.171 0.000 1.069 68 F HN 1.556 nan 8.300 nan 0.000 0.506 69 G N 1.575 110.339 108.800 -0.061 0.000 2.672 69 G HA2 -0.433 -3.066 3.960 -10.989 0.000 0.332 69 G HA3 -0.433 -3.066 3.960 -10.989 0.000 0.332 69 G C 0.799 175.600 174.900 -0.165 0.000 1.213 69 G CA 0.882 45.907 45.100 -0.125 0.000 0.980 69 G HN 0.346 nan 8.290 nan 0.000 0.548 70 M N 1.895 121.324 119.600 -0.286 0.000 2.404 70 M HA 0.498 -1.615 4.480 -10.989 0.000 0.271 70 M C 1.578 177.545 176.300 -0.555 0.000 1.128 70 M CA 0.823 55.978 55.300 -0.243 0.000 0.982 70 M CB 0.578 33.114 32.600 -0.106 0.000 1.445 70 M HN 1.854 nan 8.290 nan 0.000 0.495 71 A N 0.369 122.548 122.820 -1.069 0.000 2.798 71 A HA -0.232 -2.505 4.320 -10.989 0.000 0.282 71 A C 1.076 178.350 177.584 -0.516 0.000 1.464 71 A CA 0.978 52.282 52.037 -1.222 0.000 0.844 71 A CB -2.448 15.700 19.000 -1.421 0.000 1.006 71 A HN 0.645 nan 8.150 nan 0.000 0.577 72 I N -1.273 119.090 120.570 -0.345 0.000 2.233 72 I HA -0.183 -2.606 4.170 -10.989 0.000 0.243 72 I C 2.746 178.845 176.117 -0.030 0.000 1.093 72 I CA 1.558 62.775 61.300 -0.138 0.000 1.380 72 I CB -0.340 37.556 38.000 -0.174 0.000 1.067 72 I HN 0.530 nan 8.210 nan 0.000 0.413 73 A N 0.523 123.275 122.820 -0.113 0.000 1.929 73 A HA -0.026 -2.300 4.320 -10.989 0.000 0.216 73 A C 2.517 180.099 177.584 -0.002 0.000 1.176 73 A CA 1.405 53.418 52.037 -0.040 0.000 0.628 73 A CB -0.761 18.173 19.000 -0.110 0.000 0.816 73 A HN 0.392 nan 8.150 nan 0.000 0.444 74 A N -0.213 122.568 122.820 -0.065 0.000 1.908 74 A HA -0.119 -2.393 4.320 -10.989 0.000 0.218 74 A C 2.415 180.226 177.584 0.378 0.000 1.181 74 A CA 2.186 54.305 52.037 0.135 0.000 0.627 74 A CB -0.897 17.890 19.000 -0.355 0.000 0.818 74 A HN 0.447 nan 8.150 nan 0.000 0.445 75 S N -0.928 114.935 115.700 0.272 0.000 2.402 75 S HA -0.123 -2.247 4.470 -10.989 0.000 0.229 75 S C 2.060 176.769 174.600 0.181 0.000 1.021 75 S CA 1.499 59.942 58.200 0.405 0.000 0.974 75 S CB -0.254 63.132 63.200 0.310 0.000 0.800 75 S HN 0.610 nan 8.310 nan 0.000 0.484 76 R N 1.543 122.069 120.500 0.043 0.000 2.119 76 R HA 0.117 -2.136 4.340 -10.989 0.000 0.222 76 R C 1.855 178.127 176.300 -0.047 0.000 1.088 76 R CA 0.926 56.955 56.100 -0.119 0.000 0.984 76 R CB -0.995 29.140 30.300 -0.275 0.000 0.884 76 R HN 0.240 nan 8.270 nan 0.000 0.447 77 V N 0.967 120.876 119.914 -0.008 0.000 2.343 77 V HA -0.225 -2.699 4.120 -10.989 0.000 0.247 77 V C 2.108 178.170 176.094 -0.054 0.000 1.051 77 V CA 1.766 64.005 62.300 -0.102 0.000 1.036 77 V CB -0.453 31.186 31.823 -0.306 0.000 0.654 77 V HN 0.373 nan 8.190 nan 0.000 0.451 78 Q N -0.364 119.510 119.800 0.123 0.000 2.291 78 Q HA -0.194 -2.448 4.340 -10.989 0.000 0.206 78 Q C 2.173 178.310 176.000 0.229 0.000 0.976 78 Q CA 1.268 57.222 55.803 0.252 0.000 0.875 78 Q CB -0.211 28.707 28.738 0.300 0.000 0.927 78 Q HN 0.723 nan 8.270 nan 0.000 0.450 79 Q N -0.497 119.362 119.800 0.100 0.000 2.389 79 Q HA 0.143 -2.110 4.340 -10.989 0.000 0.204 79 Q C 0.425 176.454 176.000 0.049 0.000 0.944 79 Q CA 0.208 56.053 55.803 0.071 0.000 0.908 79 Q CB 0.293 29.029 28.738 -0.002 0.000 1.002 79 Q HN 0.156 nan 8.270 nan 0.000 0.493 80 A N 2.374 125.185 122.820 -0.016 0.000 2.304 80 A HA 0.334 -1.939 4.320 -10.989 0.000 0.271 80 A C -2.259 175.237 177.584 -0.147 0.000 1.091 80 A CA -1.428 50.567 52.037 -0.070 0.000 0.812 80 A CB -0.036 18.903 19.000 -0.101 0.000 1.056 80 A HN -0.071 nan 8.150 nan 0.000 0.489 81 P HA 0.259 nan 4.420 nan 0.000 0.247 81 P C -0.652 176.491 177.300 -0.263 0.000 1.756 81 P CA 0.029 63.041 63.100 -0.146 0.000 1.117 81 P CB -0.178 31.508 31.700 -0.023 0.000 1.869 82 I N 2.429 122.646 120.570 -0.588 0.000 2.934 82 I HA 0.274 -2.150 4.170 -10.989 0.000 0.315 82 I C 1.640 177.606 176.117 -0.252 0.000 0.997 82 I CA -0.635 60.438 61.300 -0.378 0.000 1.184 82 I CB 1.017 38.806 38.000 -0.352 0.000 1.400 82 I HN 0.176 nan 8.210 nan 0.000 0.549 83 K N 0.967 121.341 120.400 -0.044 0.000 2.306 83 K HA 0.225 -2.048 4.320 -10.989 0.000 0.200 83 K C -0.215 176.479 176.600 0.157 0.000 1.083 83 K CA 0.453 56.780 56.287 0.067 0.000 0.959 83 K CB 0.673 33.206 32.500 0.056 0.000 0.994 83 K HN 0.557 nan 8.250 nan 0.000 0.492 84 E N -0.278 120.044 120.200 0.203 0.000 2.356 84 E HA 0.214 -2.029 4.350 -10.989 0.000 0.275 84 E C -1.543 175.351 176.600 0.491 0.000 0.904 84 E CA -0.433 56.187 56.400 0.366 0.000 0.757 84 E CB 2.549 32.555 29.700 0.509 0.000 1.232 84 E HN 0.132 nan 8.360 nan 0.000 0.442 85 H N 2.449 121.772 119.070 0.420 0.000 2.791 85 H HA 0.212 -1.826 4.556 -10.990 0.000 0.272 85 H C -1.329 174.292 175.328 0.488 0.000 1.188 85 H CA -0.942 55.356 56.048 0.418 0.000 1.436 85 H CB 0.527 30.492 29.762 0.340 0.000 1.467 85 H HN 0.383 nan 8.280 nan 0.000 0.500 86 W N 5.848 127.341 121.300 0.323 0.000 2.322 86 W HA 0.292 -1.644 4.660 -10.993 0.000 0.307 86 W C -0.205 176.352 176.519 0.062 0.000 1.220 86 W CA -0.747 56.722 57.345 0.206 0.000 1.210 86 W CB 0.222 29.889 29.460 0.346 0.000 1.223 86 W HN 0.459 nan 8.180 nan 0.000 0.511 87 I N 4.465 125.139 120.570 0.173 0.000 2.512 87 I HA 0.522 -1.901 4.170 -10.989 0.000 0.287 87 I C -1.269 174.913 176.117 0.108 0.000 1.069 87 I CA -0.890 60.449 61.300 0.065 0.000 1.056 87 I CB 0.852 38.784 38.000 -0.113 0.000 1.229 87 I HN 0.282 nan 8.210 nan 0.000 0.429 88 I N 6.450 127.091 120.570 0.118 0.000 2.353 88 I HA 0.575 -1.848 4.170 -10.989 0.000 0.293 88 I C -0.453 175.748 176.117 0.140 0.000 0.992 88 I CA -0.265 61.123 61.300 0.147 0.000 1.268 88 I CB 1.427 39.517 38.000 0.151 0.000 1.387 88 I HN 0.599 nan 8.210 nan 0.000 0.478 89 E N 4.833 125.151 120.200 0.196 0.000 2.287 89 E HA 0.230 -2.014 4.350 -10.989 0.000 0.274 89 E C -0.375 176.330 176.600 0.174 0.000 0.896 89 E CA -0.682 55.848 56.400 0.217 0.000 0.788 89 E CB 1.520 31.397 29.700 0.294 0.000 1.244 89 E HN 0.672 nan 8.360 nan 0.000 0.408 90 C N 4.932 124.324 119.300 0.153 0.000 2.507 90 C HA 0.291 -1.842 4.460 -10.989 0.000 0.280 90 C C 0.760 175.846 174.990 0.159 0.000 1.345 90 C CA 0.093 59.183 59.018 0.120 0.000 1.736 90 C CB -0.751 27.061 27.740 0.121 0.000 2.060 90 C HN 0.760 nan 8.230 nan 0.000 0.498 91 N N 1.320 120.167 118.700 0.245 0.000 2.483 91 N HA -0.029 -1.882 4.740 -10.989 0.000 0.264 91 N C 0.219 175.795 175.510 0.110 0.000 1.197 91 N CA 0.412 53.545 53.050 0.139 0.000 0.927 91 N CB 0.666 39.190 38.487 0.061 0.000 1.065 91 N HN 0.403 nan 8.380 nan 0.000 0.461 92 D N 3.488 123.915 120.400 0.045 0.000 2.123 92 D HA -0.114 -2.067 4.640 -10.989 0.000 0.196 92 D C 1.706 178.071 176.300 0.109 0.000 0.992 92 D CA 1.451 55.488 54.000 0.062 0.000 0.833 92 D CB -0.396 40.411 40.800 0.012 0.000 0.954 92 D HN 0.816 nan 8.370 nan 0.000 0.455 93 G N 0.472 109.310 108.800 0.063 0.000 2.433 93 G HA2 -0.209 -2.843 3.960 -10.989 0.000 0.216 93 G HA3 -0.209 -2.843 3.960 -10.989 0.000 0.216 93 G C 1.838 176.851 174.900 0.188 0.000 1.186 93 G CA 1.162 46.321 45.100 0.098 0.000 0.779 93 G HN 0.268 nan 8.290 nan 0.000 0.543 94 V N 0.300 120.339 119.914 0.209 0.000 2.343 94 V HA -0.125 -2.599 4.120 -10.989 0.000 0.247 94 V C 2.360 178.586 176.094 0.220 0.000 1.051 94 V CA 1.715 64.201 62.300 0.309 0.000 1.036 94 V CB -0.758 31.246 31.823 0.301 0.000 0.654 94 V HN 0.338 nan 8.190 nan 0.000 0.451 95 F N 0.952 120.928 119.950 0.044 0.000 2.202 95 F HA -0.240 -2.311 4.527 -10.996 0.000 0.301 95 F C 2.545 178.305 175.800 -0.066 0.000 1.082 95 F CA 2.059 60.027 58.000 -0.053 0.000 1.313 95 F CB -0.062 38.918 39.000 -0.034 0.000 1.024 95 F HN 0.159 nan 8.300 nan 0.000 0.495 96 Q N 0.513 120.363 119.800 0.082 0.000 2.119 96 Q HA -0.150 -2.403 4.340 -10.989 0.000 0.201 96 Q C 2.195 178.151 176.000 -0.073 0.000 0.972 96 Q CA 1.485 57.291 55.803 0.006 0.000 0.847 96 Q CB -0.210 28.567 28.738 0.064 0.000 0.903 96 Q HN 0.150 nan 8.270 nan 0.000 0.433 97 R N 0.060 120.550 120.500 -0.017 0.000 2.081 97 R HA -0.112 -2.365 4.340 -10.989 0.000 0.235 97 R C 2.241 178.509 176.300 -0.053 0.000 1.131 97 R CA 1.188 57.294 56.100 0.009 0.000 0.960 97 R CB -1.208 29.136 30.300 0.074 0.000 0.856 97 R HN 0.381 nan 8.270 nan 0.000 0.436 98 L N 1.746 122.723 121.223 -0.410 0.000 2.042 98 L HA -0.200 -2.453 4.340 -10.989 0.000 0.210 98 L C 2.032 178.590 176.870 -0.520 0.000 1.076 98 L CA 1.826 56.028 54.840 -1.062 0.000 0.749 98 L CB -0.494 40.668 42.059 -1.495 0.000 0.893 98 L HN 0.141 nan 8.230 nan 0.000 0.432 99 Q N -0.895 118.613 119.800 -0.487 0.000 2.230 99 Q HA -0.134 -2.387 4.340 -10.989 0.000 0.202 99 Q C 1.853 177.776 176.000 -0.128 0.000 0.963 99 Q CA 1.251 56.865 55.803 -0.314 0.000 0.866 99 Q CB -0.065 28.508 28.738 -0.275 0.000 0.931 99 Q HN 0.586 nan 8.270 nan 0.000 0.452 100 N N -0.256 118.403 118.700 -0.067 0.000 2.171 100 N HA -0.153 -2.006 4.740 -10.989 0.000 0.184 100 N C 1.039 176.590 175.510 0.069 0.000 1.021 100 N CA 0.919 53.968 53.050 -0.000 0.000 0.854 100 N CB -0.376 38.120 38.487 0.015 0.000 0.994 100 N HN 0.368 nan 8.380 nan 0.000 0.426 101 W N 1.989 123.240 121.300 -0.082 0.000 2.407 101 W HA 0.052 -1.872 4.660 -10.974 0.000 0.305 101 W C 2.217 178.707 176.519 -0.047 0.000 1.196 101 W CA 1.920 59.259 57.345 -0.010 0.000 1.311 101 W CB -0.416 29.141 29.460 0.163 0.000 1.135 101 W HN 0.052 nan 8.180 nan 0.000 0.514 102 A N 1.056 123.948 122.820 0.120 0.000 1.997 102 A HA -0.270 -2.543 4.320 -10.989 0.000 0.221 102 A C 2.021 179.441 177.584 -0.275 0.000 1.172 102 A CA 1.819 53.763 52.037 -0.155 0.000 0.645 102 A CB -1.145 17.812 19.000 -0.072 0.000 0.813 102 A HN 0.453 nan 8.150 nan 0.000 0.454 103 L N 0.250 121.361 121.223 -0.187 0.000 1.971 103 L HA -0.222 -2.476 4.340 -10.989 0.000 0.215 103 L C 2.476 179.219 176.870 -0.212 0.000 1.072 103 L CA 2.896 57.638 54.840 -0.164 0.000 0.758 103 L CB -0.995 41.000 42.059 -0.107 0.000 0.889 103 L HN 0.748 nan 8.230 nan 0.000 0.433 104 K N -0.538 119.703 120.400 -0.265 0.000 2.487 104 K HA -0.053 -2.326 4.320 -10.989 0.000 0.192 104 K C 0.513 176.907 176.600 -0.342 0.000 1.027 104 K CA 0.072 56.203 56.287 -0.260 0.000 1.054 104 K CB -0.007 32.368 32.500 -0.208 0.000 0.824 104 K HN 0.164 nan 8.250 nan 0.000 0.510 105 Q N 1.896 121.401 119.800 -0.492 0.000 2.311 105 Q HA 0.068 -2.185 4.340 -10.989 0.000 0.272 105 Q C -1.603 174.221 176.000 -0.293 0.000 1.012 105 Q CA -2.107 53.406 55.803 -0.484 0.000 0.891 105 Q CB 0.842 29.167 28.738 -0.689 0.000 1.201 105 Q HN 0.153 nan 8.270 nan 0.000 0.391 106 P HA -0.105 nan 4.420 nan 0.000 0.217 106 P C -0.470 176.594 177.300 -0.394 0.000 1.151 106 P CA 1.195 64.079 63.100 -0.360 0.000 0.828 106 P CB 0.324 31.741 31.700 -0.472 0.000 0.788 107 H N -0.372 118.680 119.070 -0.031 0.000 2.463 107 H HA 0.310 -1.728 4.556 -10.990 0.000 0.332 107 H C 0.436 175.788 175.328 0.040 0.000 1.127 107 H CA -0.858 55.204 56.048 0.022 0.000 1.238 107 H CB 0.934 30.732 29.762 0.061 0.000 1.478 107 H HN -0.129 nan 8.280 nan 0.000 0.499 108 K N 2.172 122.671 120.400 0.165 0.000 2.511 108 K HA 0.010 -2.263 4.320 -10.989 0.000 0.277 108 K C -0.946 175.745 176.600 0.151 0.000 1.025 108 K CA 0.138 56.490 56.287 0.109 0.000 1.112 108 K CB 0.133 32.697 32.500 0.107 0.000 0.859 108 K HN 0.327 nan 8.250 nan 0.000 0.485 109 V N 4.910 124.861 119.914 0.061 0.000 2.555 109 V HA 0.305 -2.169 4.120 -10.989 0.000 0.302 109 V C -0.528 175.525 176.094 -0.070 0.000 1.038 109 V CA -0.919 61.418 62.300 0.061 0.000 0.887 109 V CB 1.947 33.796 31.823 0.044 0.000 0.991 109 V HN 0.530 nan 8.190 nan 0.000 0.434 110 V N 6.254 126.084 119.914 -0.140 0.000 2.276 110 V HA 0.314 -2.160 4.120 -10.989 0.000 0.268 110 V C -2.382 173.633 176.094 -0.131 0.000 1.032 110 V CA -1.559 60.557 62.300 -0.307 0.000 0.810 110 V CB 1.565 32.832 31.823 -0.927 0.000 1.060 110 V HN 0.752 nan 8.190 nan 0.000 0.446 111 P HA 0.284 nan 4.420 nan 0.000 0.276 111 P C -0.819 176.634 177.300 0.255 0.000 1.264 111 P CA 0.016 63.126 63.100 0.015 0.000 0.769 111 P CB 0.897 32.471 31.700 -0.211 0.000 0.840 112 L N 3.760 125.161 121.223 0.296 0.000 2.295 112 L HA 0.431 -1.822 4.340 -10.989 0.000 0.281 112 L C 0.838 177.796 176.870 0.147 0.000 1.018 112 L CA -0.688 54.280 54.840 0.213 0.000 0.841 112 L CB 1.358 43.528 42.059 0.184 0.000 1.218 112 L HN 0.237 nan 8.230 nan 0.000 0.424 113 K N 2.782 123.040 120.400 -0.237 0.000 2.298 113 K HA 0.671 -1.602 4.320 -10.989 0.000 0.280 113 K C 0.223 176.669 176.600 -0.257 0.000 1.032 113 K CA 0.350 56.256 56.287 -0.635 0.000 0.958 113 K CB 0.937 32.584 32.500 -1.421 0.000 0.978 113 K HN 0.786 nan 8.250 nan 0.000 0.472 114 G N 2.208 110.920 108.800 -0.147 0.000 2.347 114 G HA2 -0.034 -2.667 3.960 -10.989 0.000 0.477 114 G HA3 -0.034 -2.667 3.960 -10.989 0.000 0.477 114 G C -1.315 173.577 174.900 -0.014 0.000 1.349 114 G CA -1.084 43.973 45.100 -0.072 0.000 1.000 114 G HN 0.551 nan 8.290 nan 0.000 0.605 115 L N 1.402 122.596 121.223 -0.049 0.000 2.439 115 L HA 0.215 -2.038 4.340 -10.989 0.000 0.269 115 L C 2.250 179.084 176.870 -0.059 0.000 1.179 115 L CA -0.462 54.312 54.840 -0.110 0.000 0.828 115 L CB 0.550 42.470 42.059 -0.232 0.000 1.106 115 L HN 0.856 nan 8.230 nan 0.000 0.467 116 W N 1.274 122.590 121.300 0.027 0.000 2.374 116 W HA -0.133 -2.080 4.660 -11.011 0.000 0.288 116 W C 1.070 177.628 176.519 0.065 0.000 1.218 116 W CA 0.653 58.034 57.345 0.059 0.000 1.245 116 W CB -0.459 29.064 29.460 0.105 0.000 1.126 116 W HN 0.618 nan 8.180 nan 0.000 0.545 117 E N 1.031 120.803 120.200 -0.713 0.000 2.204 117 E HA -0.178 -2.422 4.350 -10.989 0.000 0.195 117 E C 2.007 178.510 176.600 -0.162 0.000 0.990 117 E CA 1.986 57.991 56.400 -0.659 0.000 0.821 117 E CB -0.236 28.939 29.700 -0.875 0.000 0.750 117 E HN 0.461 nan 8.360 nan 0.000 0.477 118 E N -0.426 119.703 120.200 -0.118 0.000 2.290 118 E HA 0.026 -2.218 4.350 -10.989 0.000 0.197 118 E C 1.949 178.567 176.600 0.030 0.000 0.948 118 E CA 0.408 56.789 56.400 -0.032 0.000 0.895 118 E CB 0.427 30.096 29.700 -0.052 0.000 0.865 118 E HN 0.115 nan 8.360 nan 0.000 0.486 119 V N 1.720 121.669 119.914 0.057 0.000 2.379 119 V HA -0.076 -2.550 4.120 -10.989 0.000 0.243 119 V C 2.461 178.633 176.094 0.130 0.000 1.035 119 V CA 1.516 63.879 62.300 0.105 0.000 1.035 119 V CB -0.556 31.345 31.823 0.131 0.000 0.673 119 V HN 0.207 nan 8.190 nan 0.000 0.457 120 A N 1.068 123.950 122.820 0.103 0.000 1.903 120 A HA -0.183 -2.457 4.320 -10.989 0.000 0.219 120 A C 0.443 178.058 177.584 0.051 0.000 1.191 120 A CA 2.394 54.409 52.037 -0.036 0.000 0.638 120 A CB -2.067 16.575 19.000 -0.598 0.000 0.823 120 A HN 0.533 nan 8.150 nan 0.000 0.451 121 P HA -0.112 nan 4.420 nan 0.000 0.223 121 P C 1.230 178.632 177.300 0.170 0.000 1.144 121 P CA 1.785 65.040 63.100 0.258 0.000 0.783 121 P CB -0.321 31.524 31.700 0.243 0.000 0.771 122 T N -5.073 109.569 114.554 0.147 0.000 3.107 122 T HA 0.160 -2.084 4.350 -10.989 0.000 0.249 122 T C 0.445 175.234 174.700 0.148 0.000 1.096 122 T CA -0.055 62.123 62.100 0.131 0.000 1.012 122 T CB -0.365 68.576 68.868 0.121 0.000 0.977 122 T HN -0.220 nan 8.240 nan 0.000 0.527 123 L N 2.602 123.930 121.223 0.174 0.000 2.309 123 L HA 0.603 -1.650 4.340 -10.989 0.000 0.282 123 L C -2.350 174.553 176.870 0.055 0.000 1.036 123 L CA -2.805 52.135 54.840 0.167 0.000 0.806 123 L CB 1.144 43.398 42.059 0.325 0.000 1.220 123 L HN -0.016 nan 8.230 nan 0.000 0.429 124 P HA 0.124 nan 4.420 nan 0.000 0.271 124 P C -0.858 176.405 177.300 -0.061 0.000 1.218 124 P CA -0.457 62.536 63.100 -0.178 0.000 0.780 124 P CB 0.431 31.862 31.700 -0.448 0.000 0.901 125 D N 1.105 121.501 120.400 -0.005 0.000 2.400 125 D HA 0.211 -1.742 4.640 -10.989 0.000 0.238 125 D C 1.363 177.674 176.300 0.018 0.000 1.157 125 D CA 1.011 55.028 54.000 0.028 0.000 0.889 125 D CB -0.159 40.655 40.800 0.023 0.000 1.199 125 D HN 0.639 nan 8.370 nan 0.000 0.436 126 G N 0.800 109.609 108.800 0.016 0.000 2.421 126 G HA2 -0.338 -2.971 3.960 -10.989 0.000 0.300 126 G HA3 -0.338 -2.971 3.960 -10.989 0.000 0.300 126 G C 0.666 175.545 174.900 -0.035 0.000 0.974 126 G CA 0.958 46.051 45.100 -0.012 0.000 1.062 126 G HN 0.652 nan 8.290 nan 0.000 0.514 127 H N -1.266 117.648 119.070 -0.260 0.000 2.582 127 H HA 0.423 -1.615 4.556 -10.990 0.000 0.269 127 H C 0.563 175.349 175.328 -0.904 0.000 0.962 127 H CA 0.218 55.887 56.048 -0.631 0.000 1.230 127 H CB 0.251 29.453 29.762 -0.933 0.000 1.445 127 H HN 0.380 nan 8.280 nan 0.000 0.528 128 F N 0.080 119.967 119.950 -0.105 0.000 2.469 128 F HA 0.237 -1.826 4.527 -10.983 0.000 0.332 128 F C 1.068 176.822 175.800 -0.077 0.000 1.103 128 F CA -0.936 56.982 58.000 -0.137 0.000 0.979 128 F CB 1.625 40.572 39.000 -0.087 0.000 1.137 128 F HN -0.005 nan 8.300 nan 0.000 0.463 129 D N 1.720 122.169 120.400 0.082 0.000 2.289 129 D HA 0.112 -1.841 4.640 -10.989 0.000 0.207 129 D C 0.702 177.050 176.300 0.080 0.000 0.966 129 D CA 0.722 54.751 54.000 0.048 0.000 0.868 129 D CB 0.588 41.393 40.800 0.009 0.000 0.943 129 D HN 0.656 nan 8.370 nan 0.000 0.514 130 G N 0.534 109.408 108.800 0.123 0.000 2.760 130 G HA2 0.534 -2.100 3.960 -10.989 0.000 0.296 130 G HA3 0.534 -2.100 3.960 -10.989 0.000 0.296 130 G C -1.230 173.727 174.900 0.095 0.000 1.427 130 G CA -0.546 44.609 45.100 0.093 0.000 1.109 130 G HN -0.040 nan 8.290 nan 0.000 0.553 131 I N 2.106 122.728 120.570 0.087 0.000 2.465 131 I HA 0.438 -1.986 4.170 -10.989 0.000 0.291 131 I C -1.038 175.128 176.117 0.081 0.000 1.014 131 I CA -1.081 60.261 61.300 0.070 0.000 1.093 131 I CB 2.299 40.387 38.000 0.145 0.000 1.267 131 I HN 0.309 nan 8.210 nan 0.000 0.431 132 L N 8.081 129.335 121.223 0.051 0.000 2.345 132 L HA 0.414 -1.839 4.340 -10.989 0.000 0.274 132 L C -1.778 175.103 176.870 0.018 0.000 0.999 132 L CA -0.622 54.243 54.840 0.042 0.000 0.849 132 L CB 0.858 42.922 42.059 0.008 0.000 1.220 132 L HN 0.487 nan 8.230 nan 0.000 0.422 133 Y N 4.649 124.891 120.300 -0.097 0.000 2.491 133 Y HA 0.560 -1.475 4.550 -10.976 0.000 0.334 133 Y C -0.877 174.936 175.900 -0.144 0.000 0.969 133 Y CA -0.340 57.615 58.100 -0.241 0.000 1.241 133 Y CB 0.781 38.999 38.460 -0.403 0.000 1.105 133 Y HN 0.719 nan 8.280 nan 0.000 0.503 134 D N 4.634 124.792 120.400 -0.403 0.000 2.375 134 D HA 0.216 -1.738 4.640 -10.989 0.000 0.259 134 D C -0.633 175.415 176.300 -0.419 0.000 1.235 134 D CA 0.028 53.841 54.000 -0.312 0.000 0.924 134 D CB 1.163 41.835 40.800 -0.214 0.000 1.143 134 D HN 0.562 nan 8.370 nan 0.000 0.529 135 T N 1.695 115.922 114.554 -0.546 0.000 2.855 135 T HA 0.507 -1.736 4.350 -10.989 0.000 0.275 135 T C -1.426 173.170 174.700 -0.174 0.000 1.022 135 T CA -0.334 61.518 62.100 -0.413 0.000 0.977 135 T CB 0.571 69.058 68.868 -0.634 0.000 1.559 135 T HN 0.254 nan 8.240 nan 0.000 0.600 136 Y N 0.767 120.816 120.300 -0.417 0.000 2.512 136 Y HA 0.537 5.111 4.550 0.040 0.000 0.348 136 Y C -2.534 172.935 175.900 -0.718 0.000 0.990 136 Y CA -2.477 55.370 58.100 -0.422 0.000 1.033 136 Y CB 1.931 40.201 38.460 -0.317 0.000 1.259 136 Y HN 0.391 nan 8.280 nan 0.000 0.461 137 P HA 0.073 nan 4.420 nan 0.000 0.271 137 P C -0.188 176.864 177.300 -0.413 0.000 1.226 137 P CA 0.027 62.654 63.100 -0.789 0.000 0.765 137 P CB 0.727 32.031 31.700 -0.660 0.000 0.835 138 L N 1.660 122.646 121.223 -0.393 0.000 2.592 138 L HA 0.163 -2.091 4.340 -10.989 0.000 0.227 138 L C 0.847 177.711 176.870 -0.010 0.000 1.127 138 L CA 0.851 55.544 54.840 -0.246 0.000 0.884 138 L CB -1.269 40.600 42.059 -0.317 0.000 1.065 138 L HN 0.429 nan 8.230 nan 0.000 0.457 139 S N -3.413 112.213 115.700 -0.123 0.000 2.547 139 S HA 0.260 -1.863 4.470 -10.989 0.000 0.270 139 S C 0.678 175.032 174.600 -0.409 0.000 1.150 139 S CA -0.679 57.473 58.200 -0.080 0.000 0.850 139 S CB 1.557 64.743 63.200 -0.023 0.000 1.118 139 S HN 0.067 nan 8.310 nan 0.000 0.461 140 E N 1.126 121.210 120.200 -0.193 0.000 2.110 140 E HA -0.231 -2.475 4.350 -10.989 0.000 0.193 140 E C 1.582 178.170 176.600 -0.020 0.000 0.988 140 E CA 1.725 58.019 56.400 -0.177 0.000 0.804 140 E CB -0.134 29.668 29.700 0.170 0.000 0.745 140 E HN 0.887 nan 8.360 nan 0.000 0.458 141 E N -0.528 119.680 120.200 0.013 0.000 2.338 141 E HA -0.120 -2.363 4.350 -10.989 0.000 0.197 141 E C 1.336 177.969 176.600 0.055 0.000 1.007 141 E CA 1.325 57.758 56.400 0.056 0.000 0.849 141 E CB -0.004 29.730 29.700 0.056 0.000 0.774 141 E HN -0.004 nan 8.360 nan 0.000 0.506 142 T N -0.315 114.241 114.554 0.003 0.000 3.132 142 T HA 0.030 -2.214 4.350 -10.989 0.000 0.274 142 T C 0.431 175.163 174.700 0.053 0.000 1.011 142 T CA -0.313 61.819 62.100 0.054 0.000 0.899 142 T CB -0.340 68.570 68.868 0.070 0.000 1.089 142 T HN 0.398 nan 8.240 nan 0.000 0.543 143 W N 2.181 123.264 121.300 -0.363 0.000 2.304 143 W HA -0.180 -2.076 4.660 -10.927 0.000 0.315 143 W C 1.101 177.358 176.519 -0.436 0.000 1.233 143 W CA 1.695 58.681 57.345 -0.598 0.000 1.261 143 W CB -0.556 28.429 29.460 -0.792 0.000 1.150 143 W HN 0.526 nan 8.180 nan 0.000 0.494 144 H N -1.638 117.485 119.070 0.089 0.000 2.652 144 H HA 0.178 -1.848 4.556 -10.970 0.000 0.274 144 H C 1.537 176.811 175.328 -0.090 0.000 1.021 144 H CA 1.391 57.428 56.048 -0.019 0.000 1.187 144 H CB -0.156 29.568 29.762 -0.063 0.000 1.505 144 H HN 0.211 nan 8.280 nan 0.000 0.530 145 T N -2.954 111.607 114.554 0.012 0.000 2.986 145 T HA -0.065 -2.308 4.350 -10.989 0.000 0.264 145 T C 1.672 176.293 174.700 -0.133 0.000 0.964 145 T CA 0.103 62.186 62.100 -0.029 0.000 0.895 145 T CB -0.250 68.755 68.868 0.230 0.000 1.163 145 T HN 0.430 nan 8.240 nan 0.000 0.517 146 H N 2.628 121.673 119.070 -0.043 0.000 2.353 146 H HA -0.182 -2.206 4.556 -10.966 0.000 0.298 146 H C 2.277 177.606 175.328 0.003 0.000 1.103 146 H CA 1.999 58.091 56.048 0.074 0.000 1.293 146 H CB -0.547 29.285 29.762 0.116 0.000 1.372 146 H HN 0.467 nan 8.280 nan 0.000 0.501 147 Q N 1.167 120.541 119.800 -0.709 0.000 2.135 147 Q HA -0.203 -2.456 4.340 -10.989 0.000 0.204 147 Q C 2.030 177.694 176.000 -0.559 0.000 0.981 147 Q CA 1.812 57.181 55.803 -0.723 0.000 0.856 147 Q CB -0.927 27.337 28.738 -0.790 0.000 0.902 147 Q HN 0.674 nan 8.270 nan 0.000 0.425 148 F N 1.852 121.654 119.950 -0.246 0.000 2.216 148 F HA -0.133 -2.189 4.527 -10.972 0.000 0.300 148 F C 2.214 177.947 175.800 -0.112 0.000 1.085 148 F CA 0.640 58.532 58.000 -0.180 0.000 1.326 148 F CB -0.286 38.656 39.000 -0.096 0.000 1.027 148 F HN 0.150 nan 8.300 nan 0.000 0.497 149 N N 0.460 119.249 118.700 0.148 0.000 2.120 149 N HA -0.206 -2.060 4.740 -10.989 0.000 0.188 149 N C 1.692 177.285 175.510 0.139 0.000 1.024 149 N CA 1.301 54.489 53.050 0.230 0.000 0.852 149 N CB -0.747 38.000 38.487 0.434 0.000 1.003 149 N HN 0.296 nan 8.380 nan 0.000 0.424 150 F N 1.543 121.260 119.950 -0.388 0.000 2.163 150 F HA 0.055 -2.004 4.527 -10.977 0.000 0.297 150 F C 2.062 177.615 175.800 -0.412 0.000 1.094 150 F CA 0.835 58.310 58.000 -0.874 0.000 1.290 150 F CB -0.245 37.685 39.000 -1.782 0.000 1.017 150 F HN -0.117 nan 8.300 nan 0.000 0.483 151 I N 0.707 121.033 120.570 -0.406 0.000 2.226 151 I HA -0.286 -2.709 4.170 -10.989 0.000 0.245 151 I C 2.291 178.325 176.117 -0.138 0.000 1.100 151 I CA 1.425 62.565 61.300 -0.267 0.000 1.374 151 I CB -0.566 37.360 38.000 -0.122 0.000 1.057 151 I HN 0.056 nan 8.210 nan 0.000 0.413 152 K N 0.117 120.456 120.400 -0.101 0.000 2.155 152 K HA -0.057 -2.330 4.320 -10.989 0.000 0.203 152 K C 2.073 178.578 176.600 -0.157 0.000 1.052 152 K CA 1.592 57.824 56.287 -0.093 0.000 0.948 152 K CB -0.186 32.278 32.500 -0.060 0.000 0.728 152 K HN 0.370 nan 8.250 nan 0.000 0.448 153 T N -0.363 114.063 114.554 -0.213 0.000 2.901 153 T HA -0.015 -2.259 4.350 -10.989 0.000 0.252 153 T C 1.335 175.717 174.700 -0.530 0.000 1.035 153 T CA 1.117 63.008 62.100 -0.348 0.000 1.142 153 T CB -0.077 68.581 68.868 -0.351 0.000 0.869 153 T HN 0.338 nan 8.240 nan 0.000 0.442 154 H N 0.245 119.112 119.070 -0.338 0.000 2.501 154 H HA 0.573 -1.465 4.556 -10.990 0.000 0.281 154 H C 2.429 177.538 175.328 -0.365 0.000 0.988 154 H CA 0.387 56.223 56.048 -0.354 0.000 1.232 154 H CB -0.340 29.166 29.762 -0.428 0.000 1.455 154 H HN 0.279 nan 8.280 nan 0.000 0.501 155 A N 1.167 123.675 122.820 -0.520 0.000 1.903 155 A HA -0.269 -2.542 4.320 -10.989 0.000 0.219 155 A C 2.070 179.745 177.584 0.152 0.000 1.191 155 A CA 2.065 54.012 52.037 -0.151 0.000 0.638 155 A CB -1.055 17.913 19.000 -0.053 0.000 0.823 155 A HN 0.437 nan 8.150 nan 0.000 0.451 156 F N 1.219 121.172 119.950 0.004 0.000 2.113 156 F HA -0.190 -2.258 4.527 -10.991 0.000 0.297 156 F C 2.519 178.268 175.800 -0.084 0.000 1.103 156 F CA 2.090 60.015 58.000 -0.125 0.000 1.248 156 F CB -0.186 38.535 39.000 -0.464 0.000 0.999 156 F HN 0.351 nan 8.300 nan 0.000 0.475 157 R N 0.270 120.849 120.500 0.132 0.000 2.189 157 R HA -0.048 -2.301 4.340 -10.989 0.000 0.218 157 R C 1.770 178.090 176.300 0.033 0.000 1.074 157 R CA 1.663 57.804 56.100 0.068 0.000 0.991 157 R CB -0.906 29.449 30.300 0.091 0.000 0.883 157 R HN 0.398 nan 8.270 nan 0.000 0.457 158 L N 0.808 122.080 121.223 0.082 0.000 2.240 158 L HA 0.122 -2.132 4.340 -10.989 0.000 0.211 158 L C 0.882 177.858 176.870 0.177 0.000 1.106 158 L CA 0.204 55.155 54.840 0.184 0.000 0.793 158 L CB -0.155 42.065 42.059 0.267 0.000 0.927 158 L HN 0.164 nan 8.230 nan 0.000 0.446 159 L N 1.329 122.595 121.223 0.072 0.000 2.416 159 L HA 0.055 -2.199 4.340 -10.989 0.000 0.272 159 L C 0.601 177.454 176.870 -0.028 0.000 1.161 159 L CA -0.058 54.811 54.840 0.048 0.000 0.845 159 L CB 0.763 42.835 42.059 0.022 0.000 1.119 159 L HN 0.113 nan 8.230 nan 0.000 0.464 160 K N 6.011 126.407 120.400 -0.006 0.000 2.219 160 K HA 0.270 -2.003 4.320 -10.989 0.000 0.258 160 K C -2.370 174.218 176.600 -0.019 0.000 1.008 160 K CA -1.215 55.053 56.287 -0.032 0.000 0.928 160 K CB 0.644 33.117 32.500 -0.044 0.000 0.983 160 K HN 0.198 nan 8.250 nan 0.000 0.484 161 P HA 0.098 nan 4.420 nan 0.000 0.273 161 P C 0.072 177.435 177.300 0.105 0.000 1.319 161 P CA 0.337 63.483 63.100 0.076 0.000 0.885 161 P CB 0.436 32.195 31.700 0.099 0.000 1.015 162 G N 2.216 111.100 108.800 0.139 0.000 2.273 162 G HA2 -0.080 -2.713 3.960 -10.989 0.000 0.162 162 G HA3 -0.080 -2.713 3.960 -10.989 0.000 0.162 162 G C 0.382 175.323 174.900 0.068 0.000 1.006 162 G CA -0.253 44.910 45.100 0.105 0.000 0.704 162 G HN 0.790 nan 8.290 nan 0.000 0.487 163 G N -0.380 108.455 108.800 0.059 0.000 2.562 163 G HA2 0.634 -2.000 3.960 -10.989 0.000 0.275 163 G HA3 0.634 -2.000 3.960 -10.989 0.000 0.275 163 G C -0.345 174.598 174.900 0.072 0.000 1.196 163 G CA -0.076 45.059 45.100 0.058 0.000 0.908 163 G HN 1.032 nan 8.290 nan 0.000 0.524 164 I N -0.321 120.290 120.570 0.069 0.000 2.608 164 I HA 0.627 -1.796 4.170 -10.989 0.000 0.295 164 I C -1.437 174.717 176.117 0.061 0.000 1.049 164 I CA -1.219 60.116 61.300 0.058 0.000 1.063 164 I CB 2.139 40.162 38.000 0.039 0.000 1.248 164 I HN 0.430 nan 8.210 nan 0.000 0.424 165 L N 7.013 128.256 121.223 0.034 0.000 2.333 165 L HA 0.693 -1.560 4.340 -10.989 0.000 0.280 165 L C -0.841 176.078 176.870 0.081 0.000 1.004 165 L CA 0.346 55.218 54.840 0.053 0.000 0.820 165 L CB 1.821 43.872 42.059 -0.014 0.000 1.247 165 L HN 0.681 nan 8.230 nan 0.000 0.416 166 T N 3.714 118.348 114.554 0.134 0.000 2.906 166 T HA 0.809 -1.435 4.350 -10.989 0.000 0.295 166 T C -1.495 173.362 174.700 0.261 0.000 1.061 166 T CA -0.078 62.107 62.100 0.141 0.000 1.000 166 T CB 0.949 69.833 68.868 0.028 0.000 1.103 166 T HN 0.741 nan 8.240 nan 0.000 0.486 167 Y N -0.213 120.137 120.300 0.084 0.000 2.818 167 Y HA 0.684 -1.365 4.550 -10.998 0.000 0.341 167 Y C -1.380 174.568 175.900 0.080 0.000 1.283 167 Y CA -1.575 56.577 58.100 0.087 0.000 1.075 167 Y CB 0.332 38.877 38.460 0.140 0.000 1.370 167 Y HN 1.007 nan 8.280 nan 0.000 0.448 168 C N 1.341 120.622 119.300 -0.031 0.000 3.283 168 C HA 0.707 -1.427 4.460 -10.989 0.000 0.359 168 C C -1.997 172.713 174.990 -0.466 0.000 1.160 168 C CA -0.748 57.982 59.018 -0.480 0.000 1.232 168 C CB 1.444 29.049 27.740 -0.226 0.000 1.571 168 C HN 1.114 nan 8.230 nan 0.000 0.522 169 N N 2.067 120.116 118.700 -1.084 0.000 2.690 169 N HA 0.387 -1.466 4.740 -10.989 0.000 0.255 169 N C 0.124 175.195 175.510 -0.733 0.000 1.195 169 N CA -0.560 52.085 53.050 -0.675 0.000 0.790 169 N CB 0.889 39.036 38.487 -0.568 0.000 1.216 169 N HN 0.726 nan 8.380 nan 0.000 0.528 170 L N 1.343 122.396 121.223 -0.283 0.000 2.141 170 L HA 0.049 -2.204 4.340 -10.989 0.000 0.209 170 L C 2.055 179.172 176.870 0.412 0.000 1.094 170 L CA 1.501 56.428 54.840 0.146 0.000 0.763 170 L CB -0.731 41.438 42.059 0.183 0.000 0.908 170 L HN 0.457 nan 8.230 nan 0.000 0.437 171 T N -1.924 112.746 114.554 0.193 0.000 2.833 171 T HA -0.166 -2.409 4.350 -10.989 0.000 0.269 171 T C 2.149 177.218 174.700 0.616 0.000 1.054 171 T CA 1.545 63.841 62.100 0.327 0.000 1.135 171 T CB -0.074 68.771 68.868 -0.039 0.000 0.869 171 T HN 0.376 nan 8.240 nan 0.000 0.466 172 S N -0.486 115.469 115.700 0.425 0.000 2.356 172 S HA -0.056 -2.179 4.470 -10.989 0.000 0.219 172 S C 1.748 176.723 174.600 0.624 0.000 1.036 172 S CA 0.555 59.042 58.200 0.478 0.000 0.965 172 S CB -0.424 63.006 63.200 0.383 0.000 0.864 172 S HN 0.576 nan 8.310 nan 0.000 0.471 173 W N 2.023 123.515 121.300 0.318 0.000 2.338 173 W HA 0.136 -1.777 4.660 -10.954 0.000 0.304 173 W C 2.711 179.326 176.519 0.160 0.000 1.212 173 W CA 0.486 57.971 57.345 0.233 0.000 1.264 173 W CB -1.700 27.932 29.460 0.287 0.000 1.142 173 W HN 0.500 nan 8.180 nan 0.000 0.512 174 G N -0.008 109.102 108.800 0.517 0.000 2.442 174 G HA2 -0.318 -2.951 3.960 -10.989 0.000 0.219 174 G HA3 -0.318 -2.951 3.960 -10.989 0.000 0.219 174 G C 1.434 176.436 174.900 0.171 0.000 1.141 174 G CA 1.477 46.661 45.100 0.141 0.000 0.763 174 G HN 0.284 nan 8.290 nan 0.000 0.554 175 E N -0.040 120.356 120.200 0.327 0.000 2.107 175 E HA -0.018 -2.262 4.350 -10.989 0.000 0.191 175 E C 2.337 179.027 176.600 0.150 0.000 0.982 175 E CA 0.418 56.979 56.400 0.268 0.000 0.809 175 E CB -0.347 29.557 29.700 0.340 0.000 0.756 175 E HN 0.246 nan 8.360 nan 0.000 0.459 176 L N 0.017 121.336 121.223 0.160 0.000 2.141 176 L HA -0.018 -2.272 4.340 -10.989 0.000 0.209 176 L C 1.915 178.859 176.870 0.123 0.000 1.094 176 L CA 1.234 56.142 54.840 0.113 0.000 0.763 176 L CB -0.569 41.531 42.059 0.069 0.000 0.908 176 L HN 0.269 nan 8.230 nan 0.000 0.437 177 M N -1.546 118.062 119.600 0.013 0.000 2.619 177 M HA -0.055 -2.169 4.480 -10.989 0.000 0.251 177 M C 1.856 178.169 176.300 0.021 0.000 1.106 177 M CA 0.960 56.198 55.300 -0.103 0.000 1.086 177 M CB -0.714 31.665 32.600 -0.368 0.000 1.465 177 M HN 0.176 nan 8.290 nan 0.000 0.506 178 K N -0.552 119.881 120.400 0.054 0.000 2.240 178 K HA 0.031 -2.242 4.320 -10.989 0.000 0.202 178 K C 2.143 178.769 176.600 0.045 0.000 1.053 178 K CA 1.024 57.351 56.287 0.067 0.000 0.973 178 K CB 0.336 32.887 32.500 0.086 0.000 0.924 178 K HN 0.287 nan 8.250 nan 0.000 0.477 179 S N 1.213 116.934 115.700 0.035 0.000 2.371 179 S HA -0.079 -2.203 4.470 -10.989 0.000 0.224 179 S C 1.464 176.024 174.600 -0.068 0.000 1.029 179 S CA 0.922 59.117 58.200 -0.007 0.000 0.978 179 S CB -0.055 63.135 63.200 -0.017 0.000 0.833 179 S HN 0.217 nan 8.310 nan 0.000 0.466 180 K N -0.917 119.425 120.400 -0.097 0.000 2.521 180 K HA 0.320 -1.953 4.320 -10.989 0.000 0.213 180 K C -1.023 175.215 176.600 -0.603 0.000 1.223 180 K CA -0.200 55.871 56.287 -0.360 0.000 1.013 180 K CB 0.653 32.835 32.500 -0.530 0.000 1.017 180 K HN 0.361 nan 8.250 nan 0.000 0.591 181 Y N 0.583 120.833 120.300 -0.084 0.000 2.477 181 Y HA 0.209 -1.834 4.550 -10.990 0.000 0.347 181 Y C 0.861 176.719 175.900 -0.070 0.000 0.981 181 Y CA -0.967 57.072 58.100 -0.101 0.000 1.033 181 Y CB 2.251 40.606 38.460 -0.175 0.000 1.245 181 Y HN 0.008 nan 8.280 nan 0.000 0.455 182 T N -3.445 111.202 114.554 0.156 0.000 3.091 182 T HA 0.170 -2.074 4.350 -10.989 0.000 0.277 182 T C -0.548 174.322 174.700 0.284 0.000 0.996 182 T CA -0.142 62.115 62.100 0.262 0.000 0.897 182 T CB 0.171 69.148 68.868 0.181 0.000 1.109 182 T HN 0.472 nan 8.240 nan 0.000 0.534 183 D N 0.650 121.132 120.400 0.136 0.000 2.421 183 D HA 0.346 -1.608 4.640 -10.989 0.000 0.254 183 D C 0.730 176.974 176.300 -0.093 0.000 1.238 183 D CA -0.755 53.301 54.000 0.094 0.000 0.919 183 D CB 1.168 42.028 40.800 0.101 0.000 1.152 183 D HN 0.113 nan 8.370 nan 0.000 0.552 184 I N 2.623 123.070 120.570 -0.205 0.000 2.264 184 I HA -0.264 -2.687 4.170 -10.989 0.000 0.248 184 I C 2.112 178.090 176.117 -0.233 0.000 1.111 184 I CA 1.862 62.960 61.300 -0.337 0.000 1.382 184 I CB 0.303 38.152 38.000 -0.252 0.000 1.060 184 I HN 0.530 nan 8.210 nan 0.000 0.418 185 T N -1.482 113.003 114.554 -0.115 0.000 2.857 185 T HA -0.019 -2.262 4.350 -10.989 0.000 0.266 185 T C 1.924 176.573 174.700 -0.085 0.000 1.048 185 T CA 0.796 62.845 62.100 -0.085 0.000 1.139 185 T CB -0.552 68.294 68.868 -0.038 0.000 0.874 185 T HN 0.344 nan 8.240 nan 0.000 0.455 186 A N 2.348 125.118 122.820 -0.085 0.000 1.930 186 A HA 0.075 -2.198 4.320 -10.989 0.000 0.217 186 A C 2.423 179.839 177.584 -0.281 0.000 1.175 186 A CA 2.046 54.046 52.037 -0.062 0.000 0.627 186 A CB -0.782 18.266 19.000 0.080 0.000 0.815 186 A HN 0.728 nan 8.150 nan 0.000 0.443 187 M N -2.008 117.229 119.600 -0.604 0.000 2.132 187 M HA 0.038 -2.076 4.480 -10.989 0.000 0.263 187 M C 1.901 177.802 176.300 -0.666 0.000 1.065 187 M CA 2.081 56.664 55.300 -1.196 0.000 1.122 187 M CB -0.967 30.896 32.600 -1.228 0.000 1.365 187 M HN 0.201 nan 8.290 nan 0.000 0.411 188 F N 0.988 120.587 119.950 -0.585 0.000 2.134 188 F HA -0.129 -2.199 4.527 -10.994 0.000 0.299 188 F C 2.336 177.975 175.800 -0.268 0.000 1.097 188 F CA 2.209 59.928 58.000 -0.469 0.000 1.264 188 F CB -0.294 38.446 39.000 -0.433 0.000 1.001 188 F HN 0.327 nan 8.300 nan 0.000 0.479 189 E N 0.547 120.702 120.200 -0.075 0.000 2.077 189 E HA -0.211 -2.455 4.350 -10.989 0.000 0.193 189 E C 1.994 178.500 176.600 -0.156 0.000 0.989 189 E CA 1.994 58.352 56.400 -0.071 0.000 0.800 189 E CB -0.232 29.461 29.700 -0.011 0.000 0.746 189 E HN 0.579 nan 8.360 nan 0.000 0.452 190 E N -1.174 118.922 120.200 -0.174 0.000 2.112 190 E HA -0.065 -2.309 4.350 -10.989 0.000 0.190 190 E C 1.872 178.366 176.600 -0.177 0.000 0.979 190 E CA 1.518 57.840 56.400 -0.130 0.000 0.814 190 E CB 0.054 29.740 29.700 -0.023 0.000 0.762 190 E HN 0.429 nan 8.360 nan 0.000 0.460 191 T N -1.939 112.455 114.554 -0.267 0.000 3.014 191 T HA 0.082 -2.161 4.350 -10.989 0.000 0.250 191 T C 1.671 176.240 174.700 -0.217 0.000 1.060 191 T CA -0.027 61.948 62.100 -0.209 0.000 1.040 191 T CB 0.399 69.164 68.868 -0.172 0.000 0.971 191 T HN -0.103 nan 8.240 nan 0.000 0.497 192 Q N 0.566 120.108 119.800 -0.429 0.000 2.462 192 Q HA 0.312 -1.941 4.340 -10.989 0.000 0.224 192 Q C 2.531 178.237 176.000 -0.490 0.000 0.911 192 Q CA 0.528 56.062 55.803 -0.448 0.000 0.925 192 Q CB -0.483 27.614 28.738 -1.069 0.000 1.063 192 Q HN 0.397 nan 8.270 nan 0.000 0.572 193 V N 2.855 122.466 119.914 -0.505 0.000 2.324 193 V HA -0.218 -2.692 4.120 -10.989 0.000 0.250 193 V C -0.697 175.275 176.094 -0.202 0.000 1.060 193 V CA 2.335 64.489 62.300 -0.242 0.000 1.042 193 V CB -1.700 30.047 31.823 -0.126 0.000 0.650 193 V HN 0.195 nan 8.190 nan 0.000 0.450 194 P HA -0.194 nan 4.420 nan 0.000 0.215 194 P C 1.702 178.828 177.300 -0.290 0.000 1.157 194 P CA 2.253 65.210 63.100 -0.238 0.000 0.874 194 P CB -0.192 31.360 31.700 -0.247 0.000 0.790 195 A N -1.142 121.377 122.820 -0.503 0.000 1.930 195 A HA -0.153 -2.427 4.320 -10.989 0.000 0.217 195 A C 2.067 179.515 177.584 -0.226 0.000 1.175 195 A CA 1.339 53.047 52.037 -0.548 0.000 0.627 195 A CB -1.576 16.594 19.000 -1.382 0.000 0.815 195 A HN 0.050 nan 8.150 nan 0.000 0.443 196 L N -0.807 120.335 121.223 -0.135 0.000 2.012 196 L HA -0.145 -2.398 4.340 -10.989 0.000 0.210 196 L C 2.357 179.312 176.870 0.143 0.000 1.073 196 L CA 1.398 56.285 54.840 0.079 0.000 0.748 196 L CB -1.152 40.959 42.059 0.086 0.000 0.891 196 L HN 0.260 nan 8.230 nan 0.000 0.431 197 L N -0.692 120.547 121.223 0.026 0.000 2.083 197 L HA -0.201 -2.455 4.340 -10.989 0.000 0.209 197 L C 2.541 179.376 176.870 -0.058 0.000 1.083 197 L CA 1.440 56.285 54.840 0.008 0.000 0.752 197 L CB -0.966 41.072 42.059 -0.035 0.000 0.899 197 L HN 0.366 nan 8.230 nan 0.000 0.433 198 E N -0.893 119.250 120.200 -0.095 0.000 2.110 198 E HA -0.171 -2.414 4.350 -10.989 0.000 0.193 198 E C 2.158 178.664 176.600 -0.156 0.000 0.988 198 E CA 0.949 57.271 56.400 -0.130 0.000 0.804 198 E CB -0.051 29.564 29.700 -0.142 0.000 0.745 198 E HN 0.474 nan 8.360 nan 0.000 0.458 199 A N -0.482 122.279 122.820 -0.098 0.000 2.172 199 A HA 0.059 -2.214 4.320 -10.989 0.000 0.216 199 A C 1.782 179.083 177.584 -0.472 0.000 1.154 199 A CA 1.373 53.326 52.037 -0.140 0.000 0.701 199 A CB -0.280 18.795 19.000 0.124 0.000 0.789 199 A HN 0.449 nan 8.150 nan 0.000 0.465 200 G N -2.839 105.691 108.800 -0.450 0.000 2.229 200 G HA2 -0.146 -2.779 3.960 -10.989 0.000 0.189 200 G HA3 -0.146 -2.779 3.960 -10.989 0.000 0.189 200 G C 0.022 174.614 174.900 -0.513 0.000 1.000 200 G CA -0.173 44.456 45.100 -0.784 0.000 0.663 200 G HN 0.312 nan 8.290 nan 0.000 0.493 201 F N 2.135 122.079 119.950 -0.009 0.000 2.389 201 F HA 0.572 -1.494 4.527 -10.989 0.000 0.337 201 F C 1.125 176.944 175.800 0.030 0.000 1.112 201 F CA -0.236 57.826 58.000 0.103 0.000 1.192 201 F CB 0.721 39.802 39.000 0.136 0.000 1.185 201 F HN 0.003 nan 8.300 nan 0.000 0.552 202 Q N 2.097 122.028 119.800 0.219 0.000 2.235 202 Q HA 0.244 -2.009 4.340 -10.989 0.000 0.250 202 Q C 1.089 177.162 176.000 0.122 0.000 0.909 202 Q CA -0.878 54.995 55.803 0.117 0.000 0.910 202 Q CB 1.508 30.293 28.738 0.078 0.000 1.223 202 Q HN 0.546 nan 8.270 nan 0.000 0.432 203 R N 1.598 122.147 120.500 0.082 0.000 2.139 203 R HA -0.181 -2.435 4.340 -10.989 0.000 0.243 203 R C 1.653 177.997 176.300 0.073 0.000 1.145 203 R CA 1.236 57.381 56.100 0.075 0.000 0.976 203 R CB 0.011 30.339 30.300 0.047 0.000 0.866 203 R HN 0.734 nan 8.270 nan 0.000 0.449 204 E N 0.624 120.864 120.200 0.066 0.000 2.204 204 E HA -0.140 -2.383 4.350 -10.989 0.000 0.195 204 E C 0.217 176.859 176.600 0.069 0.000 0.990 204 E CA 0.859 57.294 56.400 0.059 0.000 0.821 204 E CB 0.066 29.798 29.700 0.054 0.000 0.750 204 E HN 0.211 nan 8.360 nan 0.000 0.477 205 N N 0.678 119.432 118.700 0.089 0.000 2.279 205 N HA 0.079 -1.774 4.740 -10.989 0.000 0.226 205 N C -0.193 175.370 175.510 0.090 0.000 1.126 205 N CA -0.034 53.073 53.050 0.095 0.000 0.846 205 N CB 0.917 39.475 38.487 0.118 0.000 1.050 205 N HN 0.172 nan 8.380 nan 0.000 0.502 206 I N 1.383 122.005 120.570 0.087 0.000 2.420 206 I HA 0.302 -2.121 4.170 -10.989 0.000 0.282 206 I C -0.780 175.378 176.117 0.068 0.000 1.019 206 I CA -0.200 61.153 61.300 0.089 0.000 1.130 206 I CB 0.500 38.585 38.000 0.142 0.000 1.262 206 I HN -0.113 nan 8.210 nan 0.000 0.454 207 C N 4.542 123.856 119.300 0.023 0.000 2.668 207 C HA 0.894 -1.239 4.460 -10.989 0.000 0.355 207 C C 0.371 175.299 174.990 -0.103 0.000 1.277 207 C CA -0.230 58.778 59.018 -0.018 0.000 1.787 207 C CB 1.963 29.697 27.740 -0.011 0.000 2.233 207 C HN 0.820 nan 8.230 nan 0.000 0.495 208 T N -1.076 113.398 114.554 -0.134 0.000 2.923 208 T HA 0.647 -1.597 4.350 -10.989 0.000 0.311 208 T C -1.568 173.056 174.700 -0.127 0.000 1.183 208 T CA -0.585 61.379 62.100 -0.228 0.000 1.020 208 T CB 1.451 70.079 68.868 -0.400 0.000 1.165 208 T HN 0.699 nan 8.240 nan 0.000 0.482 209 E N 1.109 121.249 120.200 -0.100 0.000 2.234 209 E HA 0.609 -1.634 4.350 -10.989 0.000 0.266 209 E C -1.031 175.557 176.600 -0.021 0.000 0.877 209 E CA -1.026 55.351 56.400 -0.039 0.000 0.758 209 E CB 2.540 32.235 29.700 -0.007 0.000 1.170 209 E HN 0.536 nan 8.360 nan 0.000 0.415 210 V N 4.292 124.203 119.914 -0.005 0.000 2.472 210 V HA 0.506 -1.967 4.120 -10.989 0.000 0.290 210 V C 0.049 176.170 176.094 0.045 0.000 1.037 210 V CA -0.537 61.775 62.300 0.019 0.000 0.908 210 V CB 0.983 32.821 31.823 0.024 0.000 0.985 210 V HN 0.684 nan 8.190 nan 0.000 0.454 211 M N 3.354 122.992 119.600 0.063 0.000 2.572 211 M HA 0.962 -1.151 4.480 -10.989 0.000 0.299 211 M C -0.643 175.703 176.300 0.077 0.000 1.205 211 M CA -0.736 54.606 55.300 0.071 0.000 0.876 211 M CB 2.308 34.963 32.600 0.092 0.000 1.728 211 M HN 0.531 nan 8.290 nan 0.000 0.458 212 A N 2.407 125.268 122.820 0.068 0.000 2.309 212 A HA 0.823 -1.450 4.320 -10.989 0.000 0.298 212 A C -1.138 176.495 177.584 0.081 0.000 1.165 212 A CA -0.574 51.501 52.037 0.064 0.000 0.821 212 A CB 0.782 19.803 19.000 0.035 0.000 1.102 212 A HN 0.900 nan 8.150 nan 0.000 0.500 213 L N 3.185 124.468 121.223 0.101 0.000 2.661 213 L HA 0.393 -1.860 4.340 -10.989 0.000 0.263 213 L C -1.211 175.725 176.870 0.110 0.000 0.956 213 L CA -0.075 54.848 54.840 0.138 0.000 0.918 213 L CB 1.828 44.017 42.059 0.216 0.000 1.280 213 L HN 0.386 nan 8.230 nan 0.000 0.416 214 V N 7.344 127.278 119.914 0.033 0.000 2.372 214 V HA 0.399 -2.075 4.120 -10.989 0.000 0.261 214 V C -1.654 174.327 176.094 -0.188 0.000 1.055 214 V CA -1.038 61.226 62.300 -0.059 0.000 0.930 214 V CB 0.529 32.313 31.823 -0.065 0.000 1.031 214 V HN 0.673 nan 8.190 nan 0.000 0.479 215 P HA 0.261 nan 4.420 nan 0.000 0.272 215 P C -2.557 174.356 177.300 -0.645 0.000 1.223 215 P CA -1.411 61.102 63.100 -0.978 0.000 0.784 215 P CB 0.016 31.126 31.700 -0.983 0.000 0.923 216 P HA 0.045 nan 4.420 nan 0.000 0.271 216 P C 0.608 177.744 177.300 -0.274 0.000 1.216 216 P CA -0.068 62.810 63.100 -0.370 0.000 0.776 216 P CB 0.514 32.042 31.700 -0.286 0.000 0.881 217 A N 3.264 125.989 122.820 -0.158 0.000 1.978 217 A HA -0.199 -2.473 4.320 -10.989 0.000 0.220 217 A C 1.577 179.110 177.584 -0.085 0.000 1.170 217 A CA 1.926 53.897 52.037 -0.109 0.000 0.636 217 A CB -1.109 17.849 19.000 -0.070 0.000 0.810 217 A HN 0.658 nan 8.150 nan 0.000 0.448 218 D N -1.026 119.333 120.400 -0.069 0.000 2.363 218 D HA -0.033 -1.986 4.640 -10.989 0.000 0.226 218 D C 0.485 176.775 176.300 -0.018 0.000 1.020 218 D CA 0.086 54.070 54.000 -0.027 0.000 0.892 218 D CB -1.287 39.514 40.800 0.002 0.000 0.900 218 D HN 0.233 nan 8.370 nan 0.000 0.531 219 C N 1.415 120.656 119.300 -0.099 0.000 2.555 219 C HA 0.322 -1.812 4.460 -10.989 0.000 0.385 219 C C 1.709 176.650 174.990 -0.081 0.000 1.296 219 C CA -0.631 58.309 59.018 -0.131 0.000 1.757 219 C CB -0.746 26.767 27.740 -0.379 0.000 2.445 219 C HN 0.261 nan 8.230 nan 0.000 0.571 220 R N 2.697 123.216 120.500 0.033 0.000 2.193 220 R HA -0.014 -2.267 4.340 -10.989 0.000 0.213 220 R C 0.851 177.287 176.300 0.227 0.000 1.055 220 R CA 1.433 57.612 56.100 0.131 0.000 0.995 220 R CB -0.037 30.375 30.300 0.187 0.000 0.893 220 R HN 0.997 nan 8.270 nan 0.000 0.459 221 Y N -3.866 116.612 120.300 0.298 0.000 2.444 221 Y HA 0.354 -1.624 4.550 -10.880 0.000 0.249 221 Y C -0.340 175.845 175.900 0.474 0.000 1.134 221 Y CA -1.097 57.227 58.100 0.374 0.000 1.261 221 Y CB 0.264 38.959 38.460 0.392 0.000 1.143 221 Y HN -0.166 nan 8.280 nan 0.000 0.523 222 Y N 0.366 120.612 120.300 -0.090 0.000 2.358 222 Y HA 0.647 -1.400 4.550 -10.996 0.000 0.324 222 Y C 0.059 175.928 175.900 -0.052 0.000 1.123 222 Y CA -0.834 57.303 58.100 0.062 0.000 1.067 222 Y CB 2.126 40.708 38.460 0.204 0.000 1.230 222 Y HN -0.001 nan 8.280 nan 0.000 0.429 223 A N 4.618 127.404 122.820 -0.057 0.000 2.211 223 A HA 0.192 -2.081 4.320 -10.989 0.000 0.208 223 A C -0.287 177.289 177.584 -0.012 0.000 1.250 223 A CA -0.152 51.862 52.037 -0.040 0.000 0.935 223 A CB 0.072 19.061 19.000 -0.019 0.000 0.982 223 A HN 0.572 nan 8.150 nan 0.000 0.490 224 F N 2.315 122.113 119.950 -0.255 0.000 2.578 224 F HA 0.277 -1.791 4.527 -10.991 0.000 0.376 224 F C -1.497 174.344 175.800 0.067 0.000 1.085 224 F CA -1.503 56.416 58.000 -0.135 0.000 1.260 224 F CB 1.160 40.016 39.000 -0.242 0.000 1.095 224 F HN 0.039 nan 8.300 nan 0.000 0.573 225 P HA -0.008 nan 4.420 nan 0.000 0.259 225 P C -1.148 176.171 177.300 0.031 0.000 1.480 225 P CA 0.612 63.648 63.100 -0.105 0.000 0.842 225 P CB 0.089 31.657 31.700 -0.220 0.000 1.513 226 Q N -0.301 119.682 119.800 0.305 0.000 2.416 226 Q HA 0.560 -1.694 4.340 -10.989 0.000 0.281 226 Q C -0.713 175.529 176.000 0.404 0.000 1.067 226 Q CA -0.830 55.178 55.803 0.341 0.000 0.809 226 Q CB 2.208 31.182 28.738 0.394 0.000 1.418 226 Q HN -0.065 nan 8.270 nan 0.000 0.411 227 M N 1.857 121.540 119.600 0.138 0.000 2.602 227 M HA 0.589 -1.524 4.480 -10.989 0.000 0.312 227 M C -0.971 175.280 176.300 -0.082 0.000 1.181 227 M CA -0.700 54.521 55.300 -0.132 0.000 0.910 227 M CB 1.553 33.759 32.600 -0.657 0.000 1.723 227 M HN 0.695 nan 8.290 nan 0.000 0.459 228 I N 0.921 121.450 120.570 -0.067 0.000 2.466 228 I HA 0.409 -2.015 4.170 -10.989 0.000 0.289 228 I C -0.813 175.391 176.117 0.145 0.000 1.026 228 I CA -0.010 61.281 61.300 -0.015 0.000 1.078 228 I CB 1.758 39.650 38.000 -0.180 0.000 1.249 228 I HN 0.664 nan 8.210 nan 0.000 0.429 229 T N 8.734 123.340 114.554 0.086 0.000 2.753 229 T HA 0.419 -1.824 4.350 -10.989 0.000 0.297 229 T C -2.567 172.047 174.700 -0.143 0.000 0.981 229 T CA -1.150 60.995 62.100 0.075 0.000 0.956 229 T CB 0.944 69.867 68.868 0.091 0.000 0.936 229 T HN 0.335 nan 8.240 nan 0.000 0.463 230 P HA 0.330 nan 4.420 nan 0.000 0.276 230 P C -1.008 176.244 177.300 -0.080 0.000 1.230 230 P CA -0.687 62.270 63.100 -0.238 0.000 0.776 230 P CB 0.533 32.143 31.700 -0.151 0.000 0.888 231 L N 4.395 125.582 121.223 -0.060 0.000 2.417 231 L HA 0.302 -1.952 4.340 -10.989 0.000 0.259 231 L C -0.658 176.208 176.870 -0.007 0.000 1.023 231 L CA -0.402 54.425 54.840 -0.021 0.000 0.901 231 L CB 1.122 43.167 42.059 -0.023 0.000 1.227 231 L HN 0.091 nan 8.230 nan 0.000 0.454 232 V N 2.046 121.946 119.914 -0.024 0.000 2.384 232 V HA 0.826 -1.648 4.120 -10.989 0.000 0.287 232 V C 0.445 176.485 176.094 -0.090 0.000 1.020 232 V CA -0.396 61.836 62.300 -0.113 0.000 0.850 232 V CB 1.688 33.320 31.823 -0.319 0.000 0.987 232 V HN 0.799 nan 8.190 nan 0.000 0.436 233 T N 1.253 115.820 114.554 0.022 0.000 2.831 233 T HA 0.522 -1.722 4.350 -10.989 0.000 0.287 233 T C 0.334 175.173 174.700 0.232 0.000 1.070 233 T CA -0.815 61.355 62.100 0.117 0.000 1.010 233 T CB 2.419 71.342 68.868 0.091 0.000 1.264 233 T HN 0.396 nan 8.240 nan 0.000 0.532 234 K N -0.605 119.859 120.400 0.106 0.000 2.352 234 K HA 0.197 -2.077 4.320 -10.989 0.000 0.194 234 K C 0.311 176.623 176.600 -0.480 0.000 1.038 234 K CA 0.166 56.374 56.287 -0.132 0.000 1.023 234 K CB 0.145 32.476 32.500 -0.281 0.000 0.840 234 K HN 0.548 nan 8.250 nan 0.000 0.519 235 H N 0.000 119.124 119.070 0.089 0.000 2.539 235 H HA 0.000 -2.037 4.556 -10.989 0.000 0.296 235 H CA 0.000 56.087 56.048 0.065 0.000 1.023 235 H CB 0.000 29.785 29.762 0.039 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496