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 1eg3_1_A DATA FIRST_RESID 47 DATA SEQUENCE PASQHFLSTS VQGPWERAIS PNKVPYYINH ETQTTCWDHP KMTELYQSLA DATA SEQUENCE DLNNVRFSAY RTAMKLRRLQ KALCLDLLSL SAACDALDQH NLKQNDQPMD DATA SEQUENCE ILQIINCLTT IYDRLEQEHN NLVNVPLCVD MCLNWLLNVY DTGRTGRIRV DATA SEQUENCE LSFKTGIISL CKAHLEDKYR YLFKQVASST GFCDQRRLGL LLHDSIQIPR DATA SEQUENCE QLGEVASFGG SNIEPSVRSC FQFANNKPEI EAALFLDWMR LEPQSMVWLP DATA SEQUENCE VLHRVAAAET 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.369 177.300 0.116 0.000 1.155 47 P CA 0.000 63.152 63.100 0.086 0.000 0.800 47 P CB 0.000 31.749 31.700 0.081 0.000 0.726 48 A N 1.981 124.844 122.820 0.072 0.000 1.948 48 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 48 A C 2.003 179.635 177.584 0.079 0.000 1.177 48 A CA 2.425 54.472 52.037 0.016 0.000 0.636 48 A CB -0.858 18.122 19.000 -0.034 0.000 0.815 48 A HN 0.816 nan 8.150 nan 0.000 0.449 49 S N -1.219 114.558 115.700 0.130 0.000 2.469 49 S HA -0.212 4.258 4.470 -0.001 0.000 0.238 49 S C 1.863 176.607 174.600 0.241 0.000 0.998 49 S CA 1.236 59.562 58.200 0.210 0.000 0.957 49 S CB -0.364 62.955 63.200 0.198 0.000 0.764 49 S HN 0.510 nan 8.310 nan 0.000 0.514 50 Q N 1.673 121.606 119.800 0.223 0.000 2.096 50 Q HA -0.213 4.126 4.340 -0.001 0.000 0.208 50 Q C 1.813 177.942 176.000 0.216 0.000 0.993 50 Q CA 2.279 58.187 55.803 0.175 0.000 0.862 50 Q CB -0.685 28.137 28.738 0.140 0.000 0.915 50 Q HN 0.816 nan 8.270 nan 0.000 0.416 51 H N -0.973 118.155 119.070 0.096 0.000 2.290 51 H HA -0.130 4.425 4.556 -0.001 0.000 0.298 51 H C 1.556 176.983 175.328 0.164 0.000 1.087 51 H CA 1.461 57.573 56.048 0.106 0.000 1.291 51 H CB -0.927 28.895 29.762 0.099 0.000 1.369 51 H HN 0.247 nan 8.280 nan 0.000 0.492 52 F N 1.210 121.264 119.950 0.174 0.000 2.095 52 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 52 F C 1.739 177.593 175.800 0.090 0.000 1.104 52 F CA 1.389 59.453 58.000 0.105 0.000 1.232 52 F CB -0.623 38.426 39.000 0.082 0.000 0.987 52 F HN 0.077 nan 8.300 nan 0.000 0.475 53 L N 0.251 121.384 121.223 -0.149 0.000 2.591 53 L HA 0.015 4.354 4.340 -0.001 0.000 0.228 53 L C 2.322 179.145 176.870 -0.078 0.000 1.133 53 L CA 0.723 55.407 54.840 -0.261 0.000 0.880 53 L CB -0.754 41.190 42.059 -0.191 0.000 1.033 53 L HN 0.264 nan 8.230 nan 0.000 0.450 54 S N -1.100 114.591 115.700 -0.014 0.000 2.442 54 S HA -0.159 4.311 4.470 -0.001 0.000 0.236 54 S C 1.864 176.473 174.600 0.014 0.000 1.007 54 S CA 1.343 59.544 58.200 0.001 0.000 0.965 54 S CB -0.727 62.469 63.200 -0.007 0.000 0.773 54 S HN 0.543 nan 8.310 nan 0.000 0.504 55 T N 0.114 114.670 114.554 0.004 0.000 3.194 55 T HA 0.144 4.493 4.350 -0.001 0.000 0.251 55 T C 1.603 176.308 174.700 0.008 0.000 1.132 55 T CA 0.584 62.692 62.100 0.013 0.000 1.028 55 T CB -0.450 68.431 68.868 0.022 0.000 0.976 55 T HN 0.575 nan 8.240 nan 0.000 0.535 56 S N -0.294 115.415 115.700 0.016 0.000 2.561 56 S HA 0.230 4.700 4.470 -0.001 0.000 0.225 56 S C 0.525 175.194 174.600 0.115 0.000 0.977 56 S CA -0.402 57.840 58.200 0.069 0.000 0.926 56 S CB -0.174 63.108 63.200 0.136 0.000 0.769 56 S HN 0.371 nan 8.310 nan 0.000 0.533 57 V N 1.318 121.259 119.914 0.045 0.000 3.102 57 V HA 0.663 4.782 4.120 -0.001 0.000 0.312 57 V C -1.123 175.008 176.094 0.062 0.000 1.135 57 V CA -0.652 61.639 62.300 -0.014 0.000 1.022 57 V CB 2.222 34.009 31.823 -0.060 0.000 1.056 57 V HN 0.706 nan 8.190 nan 0.000 0.436 58 Q N 2.004 121.869 119.800 0.109 0.000 2.819 58 Q HA 0.573 4.912 4.340 -0.001 0.000 0.335 58 Q C 0.303 176.422 176.000 0.199 0.000 0.779 58 Q CA -0.049 55.832 55.803 0.130 0.000 0.848 58 Q CB 1.217 30.003 28.738 0.079 0.000 1.332 58 Q HN 1.803 nan 8.270 nan 0.000 0.505 59 G N 1.111 109.991 108.800 0.134 0.000 2.536 59 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.280 59 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.280 59 G C -1.584 173.374 174.900 0.096 0.000 1.152 59 G CA 0.310 45.478 45.100 0.114 0.000 0.970 59 G HN 0.700 nan 8.290 nan 0.000 0.549 60 P HA 0.198 nan 4.420 nan 0.000 0.249 60 P C -0.009 177.256 177.300 -0.059 0.000 1.229 60 P CA 0.439 63.511 63.100 -0.046 0.000 0.788 60 P CB 0.075 31.647 31.700 -0.212 0.000 1.072 61 W N 1.329 122.660 121.300 0.053 0.000 2.381 61 W HA 0.459 5.118 4.660 -0.001 0.000 0.329 61 W C 0.589 177.131 176.519 0.039 0.000 1.157 61 W CA -0.379 56.971 57.345 0.008 0.000 1.240 61 W CB 1.127 30.563 29.460 -0.040 0.000 1.199 61 W HN -0.125 nan 8.180 nan 0.000 0.579 62 E N 2.903 123.263 120.200 0.267 0.000 2.275 62 E HA 0.269 4.618 4.350 -0.001 0.000 0.270 62 E C -0.797 175.827 176.600 0.040 0.000 0.882 62 E CA -0.949 55.538 56.400 0.146 0.000 0.758 62 E CB 1.288 31.074 29.700 0.143 0.000 1.195 62 E HN 0.436 nan 8.360 nan 0.000 0.419 63 R N 2.938 123.425 120.500 -0.022 0.000 2.390 63 R HA 0.612 4.951 4.340 -0.001 0.000 0.291 63 R C -1.192 174.876 176.300 -0.388 0.000 1.070 63 R CA 0.243 56.188 56.100 -0.258 0.000 1.014 63 R CB 1.077 31.292 30.300 -0.143 0.000 1.007 63 R HN 0.548 nan 8.270 nan 0.000 0.466 64 A N 4.663 127.066 122.820 -0.695 0.000 2.564 64 A HA 0.672 4.991 4.320 -0.001 0.000 0.288 64 A C -1.404 175.752 177.584 -0.714 0.000 1.164 64 A CA -0.835 50.774 52.037 -0.714 0.000 0.712 64 A CB 1.509 19.934 19.000 -0.957 0.000 1.303 64 A HN 0.548 nan 8.150 nan 0.000 0.418 65 I N 1.335 121.679 120.570 -0.377 0.000 2.533 65 I HA 0.399 4.568 4.170 -0.001 0.000 0.290 65 I C 0.731 176.967 176.117 0.199 0.000 1.056 65 I CA -0.257 61.007 61.300 -0.060 0.000 1.057 65 I CB 1.400 39.397 38.000 -0.005 0.000 1.240 65 I HN 0.865 nan 8.210 nan 0.000 0.423 66 S N 6.347 122.248 115.700 0.334 0.000 2.652 66 S HA 0.481 4.950 4.470 -0.001 0.000 0.267 66 S C -1.901 172.818 174.600 0.198 0.000 1.201 66 S CA -0.794 57.606 58.200 0.334 0.000 0.996 66 S CB 0.778 64.258 63.200 0.466 0.000 1.054 66 S HN 0.471 nan 8.310 nan 0.000 0.561 67 P HA 0.102 nan 4.420 nan 0.000 0.221 67 P C 0.290 177.645 177.300 0.091 0.000 1.150 67 P CA 0.813 63.976 63.100 0.105 0.000 0.800 67 P CB -0.154 31.597 31.700 0.085 0.000 0.787 68 N N -0.092 118.668 118.700 0.101 0.000 2.313 68 N HA 0.024 4.763 4.740 -0.001 0.000 0.207 68 N C 0.081 175.640 175.510 0.080 0.000 1.141 68 N CA 0.144 53.238 53.050 0.073 0.000 0.830 68 N CB -0.221 38.297 38.487 0.052 0.000 1.008 68 N HN -0.105 nan 8.380 nan 0.000 0.481 69 K N -1.768 118.692 120.400 0.101 0.000 3.391 69 K HA -0.118 4.201 4.320 -0.001 0.000 0.307 69 K C -0.600 176.073 176.600 0.120 0.000 1.304 69 K CA 0.252 56.598 56.287 0.098 0.000 0.904 69 K CB -2.534 30.009 32.500 0.072 0.000 1.293 69 K HN 0.063 nan 8.250 nan 0.000 0.470 70 V N 3.172 123.187 119.914 0.168 0.000 2.488 70 V HA 0.189 4.308 4.120 -0.001 0.000 0.277 70 V C -1.401 174.885 176.094 0.319 0.000 1.046 70 V CA -1.144 61.288 62.300 0.220 0.000 0.986 70 V CB 1.029 32.969 31.823 0.196 0.000 0.989 70 V HN 0.014 nan 8.190 nan 0.000 0.475 71 P HA 0.358 nan 4.420 nan 0.000 0.276 71 P C -1.429 175.960 177.300 0.149 0.000 1.244 71 P CA -0.072 63.054 63.100 0.042 0.000 0.801 71 P CB 0.796 32.462 31.700 -0.058 0.000 1.006 72 Y N -1.466 118.615 120.300 -0.366 0.000 2.638 72 Y HA 0.685 5.235 4.550 -0.001 0.000 0.335 72 Y C -1.906 173.539 175.900 -0.759 0.000 1.155 72 Y CA -1.483 56.351 58.100 -0.443 0.000 1.046 72 Y CB 0.823 38.881 38.460 -0.670 0.000 1.303 72 Y HN 0.204 nan 8.280 nan 0.000 0.460 73 Y N 2.189 122.521 120.300 0.053 0.000 2.376 73 Y HA 0.680 5.230 4.550 -0.001 0.000 0.340 73 Y C -0.588 175.438 175.900 0.209 0.000 0.965 73 Y CA -1.118 57.014 58.100 0.053 0.000 1.078 73 Y CB 1.985 40.436 38.460 -0.015 0.000 1.193 73 Y HN 0.539 nan 8.280 nan 0.000 0.452 74 I N 3.268 123.955 120.570 0.195 0.000 2.377 74 I HA 0.251 4.421 4.170 -0.001 0.000 0.293 74 I C -0.372 175.604 176.117 -0.234 0.000 0.987 74 I CA -0.687 60.591 61.300 -0.036 0.000 1.185 74 I CB 1.130 38.992 38.000 -0.230 0.000 1.341 74 I HN 0.576 nan 8.210 nan 0.000 0.455 75 N N 5.279 123.671 118.700 -0.514 0.000 2.485 75 N HA 0.188 4.927 4.740 -0.001 0.000 0.243 75 N C 0.632 175.796 175.510 -0.578 0.000 0.987 75 N CA -0.194 52.288 53.050 -0.947 0.000 0.940 75 N CB 0.731 38.492 38.487 -1.210 0.000 1.122 75 N HN 0.540 nan 8.380 nan 0.000 0.509 76 H N 2.185 121.049 119.070 -0.343 0.000 2.403 76 H HA 0.018 4.573 4.556 -0.001 0.000 0.298 76 H C 0.781 175.994 175.328 -0.192 0.000 1.059 76 H CA 0.982 56.908 56.048 -0.204 0.000 1.363 76 H CB 0.690 30.367 29.762 -0.142 0.000 1.410 76 H HN 0.670 nan 8.280 nan 0.000 0.528 77 E N 0.143 120.268 120.200 -0.124 0.000 2.072 77 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 77 E C 1.817 178.346 176.600 -0.118 0.000 0.985 77 E CA 1.664 57.998 56.400 -0.109 0.000 0.801 77 E CB 0.114 29.741 29.700 -0.122 0.000 0.750 77 E HN 0.435 nan 8.360 nan 0.000 0.452 78 T N -2.416 112.029 114.554 -0.183 0.000 3.122 78 T HA 0.066 4.416 4.350 -0.001 0.000 0.250 78 T C 0.433 175.054 174.700 -0.131 0.000 1.067 78 T CA -0.213 61.800 62.100 -0.145 0.000 0.966 78 T CB 0.157 68.931 68.868 -0.157 0.000 1.002 78 T HN 0.057 nan 8.240 nan 0.000 0.542 79 Q N 1.701 121.417 119.800 -0.139 0.000 2.411 79 Q HA -0.171 4.169 4.340 -0.001 0.000 0.305 79 Q C -0.236 175.693 176.000 -0.118 0.000 1.273 79 Q CA 0.909 56.646 55.803 -0.111 0.000 0.895 79 Q CB -2.094 26.609 28.738 -0.058 0.000 1.198 79 Q HN 0.902 nan 8.270 nan 0.000 0.470 80 T N -4.550 109.908 114.554 -0.160 0.000 2.858 80 T HA 0.741 5.091 4.350 -0.001 0.000 0.285 80 T C 0.024 174.668 174.700 -0.094 0.000 1.052 80 T CA -0.768 61.269 62.100 -0.106 0.000 1.009 80 T CB 2.469 71.298 68.868 -0.066 0.000 1.241 80 T HN -0.030 nan 8.240 nan 0.000 0.542 81 T N 0.201 114.733 114.554 -0.037 0.000 2.900 81 T HA 0.667 5.017 4.350 -0.001 0.000 0.295 81 T C -1.379 173.343 174.700 0.037 0.000 1.044 81 T CA -0.521 61.577 62.100 -0.002 0.000 0.995 81 T CB 1.339 70.131 68.868 -0.127 0.000 1.072 81 T HN 0.988 nan 8.240 nan 0.000 0.473 82 C N 2.433 121.807 119.300 0.123 0.000 2.880 82 C HA 0.505 4.964 4.460 -0.001 0.000 0.320 82 C C 0.257 175.359 174.990 0.187 0.000 1.176 82 C CA -0.894 58.217 59.018 0.154 0.000 1.390 82 C CB 0.462 28.366 27.740 0.273 0.000 1.846 82 C HN 1.175 nan 8.230 nan 0.000 0.478 83 W N 1.210 122.660 121.300 0.250 0.000 2.467 83 W HA 0.106 4.766 4.660 -0.001 0.000 0.275 83 W C 0.687 177.409 176.519 0.337 0.000 1.239 83 W CA 0.325 57.832 57.345 0.270 0.000 1.266 83 W CB 0.152 29.709 29.460 0.162 0.000 1.112 83 W HN 0.626 nan 8.180 nan 0.000 0.576 84 D N -0.662 120.017 120.400 0.465 0.000 2.225 84 D HA 0.013 4.652 4.640 -0.001 0.000 0.249 84 D C -0.073 176.229 176.300 0.003 0.000 1.052 84 D CA -0.294 53.891 54.000 0.307 0.000 0.909 84 D CB 0.455 41.412 40.800 0.261 0.000 1.186 84 D HN -0.113 nan 8.370 nan 0.000 0.431 85 H N 2.582 121.438 119.070 -0.357 0.000 2.928 85 H HA 0.005 4.561 4.556 -0.001 0.000 0.338 85 H C -1.658 173.229 175.328 -0.735 0.000 1.047 85 H CA -0.953 54.484 56.048 -1.017 0.000 1.435 85 H CB 1.191 30.540 29.762 -0.687 0.000 1.428 85 H HN 0.076 nan 8.280 nan 0.000 0.590 86 P HA -0.143 nan 4.420 nan 0.000 0.216 86 P C 1.263 178.339 177.300 -0.375 0.000 1.150 86 P CA 1.689 64.261 63.100 -0.879 0.000 0.843 86 P CB 0.280 31.047 31.700 -1.555 0.000 0.787 87 K N -1.547 118.788 120.400 -0.109 0.000 2.155 87 K HA 0.018 4.338 4.320 -0.001 0.000 0.203 87 K C 1.959 178.416 176.600 -0.238 0.000 1.052 87 K CA 0.991 57.194 56.287 -0.139 0.000 0.948 87 K CB -0.272 32.142 32.500 -0.143 0.000 0.728 87 K HN 0.092 nan 8.250 nan 0.000 0.448 88 M N 0.288 119.730 119.600 -0.264 0.000 2.132 88 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 88 M C 2.120 178.089 176.300 -0.551 0.000 1.065 88 M CA 1.624 56.640 55.300 -0.473 0.000 1.122 88 M CB -1.164 31.248 32.600 -0.313 0.000 1.365 88 M HN 0.039 nan 8.290 nan 0.000 0.411 89 T N 0.455 114.882 114.554 -0.211 0.000 2.665 89 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 89 T C 1.734 176.388 174.700 -0.077 0.000 1.035 89 T CA 1.928 64.007 62.100 -0.035 0.000 1.151 89 T CB -0.291 68.574 68.868 -0.005 0.000 0.862 89 T HN 0.518 nan 8.240 nan 0.000 0.438 90 E N 0.455 120.580 120.200 -0.124 0.000 2.110 90 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 90 E C 2.247 178.777 176.600 -0.117 0.000 0.988 90 E CA 0.978 57.323 56.400 -0.091 0.000 0.804 90 E CB -0.226 29.415 29.700 -0.098 0.000 0.745 90 E HN 0.364 nan 8.360 nan 0.000 0.458 91 L N 0.338 121.426 121.223 -0.225 0.000 2.027 91 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 91 L C 2.062 178.843 176.870 -0.148 0.000 1.074 91 L CA 1.670 56.368 54.840 -0.237 0.000 0.745 91 L CB -0.702 41.135 42.059 -0.369 0.000 0.898 91 L HN 0.164 nan 8.230 nan 0.000 0.433 92 Y N 0.191 120.477 120.300 -0.023 0.000 2.145 92 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 92 Y C 2.741 178.639 175.900 -0.004 0.000 1.145 92 Y CA 1.578 59.673 58.100 -0.008 0.000 1.148 92 Y CB -1.146 37.320 38.460 0.010 0.000 0.981 92 Y HN 0.348 nan 8.280 nan 0.000 0.507 93 Q N -0.298 119.587 119.800 0.141 0.000 2.135 93 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 93 Q C 2.463 178.492 176.000 0.049 0.000 0.981 93 Q CA 2.005 57.858 55.803 0.082 0.000 0.856 93 Q CB -0.377 28.395 28.738 0.056 0.000 0.902 93 Q HN 0.584 nan 8.270 nan 0.000 0.425 94 S N 0.545 116.259 115.700 0.024 0.000 2.447 94 S HA -0.080 4.389 4.470 -0.001 0.000 0.233 94 S C 1.867 176.478 174.600 0.018 0.000 1.006 94 S CA 0.601 58.805 58.200 0.007 0.000 0.957 94 S CB -0.382 62.807 63.200 -0.019 0.000 0.773 94 S HN 0.330 nan 8.310 nan 0.000 0.507 95 L N 0.940 122.185 121.223 0.038 0.000 2.353 95 L HA 0.011 4.351 4.340 -0.001 0.000 0.220 95 L C 2.977 179.870 176.870 0.038 0.000 1.133 95 L CA 0.869 55.736 54.840 0.044 0.000 0.798 95 L CB -0.778 41.326 42.059 0.075 0.000 0.922 95 L HN 0.497 nan 8.230 nan 0.000 0.445 96 A N 0.749 123.591 122.820 0.036 0.000 2.119 96 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 96 A C 1.806 179.401 177.584 0.018 0.000 1.153 96 A CA 1.432 53.485 52.037 0.027 0.000 0.692 96 A CB -0.438 18.577 19.000 0.026 0.000 0.799 96 A HN 0.585 nan 8.150 nan 0.000 0.458 97 D N -0.191 120.219 120.400 0.016 0.000 2.371 97 D HA -0.068 4.572 4.640 -0.001 0.000 0.221 97 D C 1.150 177.457 176.300 0.011 0.000 0.986 97 D CA 0.629 54.635 54.000 0.010 0.000 0.899 97 D CB -0.421 40.382 40.800 0.006 0.000 0.902 97 D HN 0.456 nan 8.370 nan 0.000 0.530 98 L N -0.444 120.789 121.223 0.018 0.000 2.640 98 L HA 0.214 4.553 4.340 -0.001 0.000 0.230 98 L C 1.369 178.252 176.870 0.022 0.000 1.123 98 L CA -0.203 54.651 54.840 0.023 0.000 0.900 98 L CB -0.162 41.918 42.059 0.035 0.000 1.146 98 L HN -0.109 nan 8.230 nan 0.000 0.484 99 N N 1.296 120.005 118.700 0.015 0.000 2.520 99 N HA -0.116 4.623 4.740 -0.001 0.000 0.185 99 N C 1.200 176.708 175.510 -0.003 0.000 1.068 99 N CA 0.767 53.823 53.050 0.011 0.000 0.911 99 N CB -0.141 38.352 38.487 0.009 0.000 0.961 99 N HN 0.503 nan 8.380 nan 0.000 0.446 100 N N -0.186 118.508 118.700 -0.011 0.000 2.314 100 N HA -0.007 4.732 4.740 -0.001 0.000 0.200 100 N C -0.219 175.266 175.510 -0.043 0.000 1.135 100 N CA -0.115 52.918 53.050 -0.030 0.000 0.835 100 N CB -0.268 38.201 38.487 -0.030 0.000 0.989 100 N HN -0.190 nan 8.380 nan 0.000 0.478 101 V N 1.936 121.838 119.914 -0.021 0.000 2.529 101 V HA 0.028 4.148 4.120 -0.001 0.000 0.292 101 V C 1.344 177.395 176.094 -0.072 0.000 1.028 101 V CA -0.225 62.061 62.300 -0.023 0.000 1.074 101 V CB 0.555 32.403 31.823 0.042 0.000 0.958 101 V HN 0.138 nan 8.190 nan 0.000 0.481 102 R N 3.483 123.869 120.500 -0.191 0.000 2.062 102 R HA 0.043 4.382 4.340 -0.001 0.000 0.231 102 R C 0.244 176.294 176.300 -0.417 0.000 1.136 102 R CA 1.269 57.129 56.100 -0.400 0.000 0.948 102 R CB -0.186 29.653 30.300 -0.768 0.000 0.845 102 R HN 0.582 nan 8.270 nan 0.000 0.430 103 F N 0.418 120.401 119.950 0.055 0.000 2.404 103 F HA 0.178 4.704 4.527 -0.001 0.000 0.345 103 F C 1.613 177.512 175.800 0.165 0.000 1.110 103 F CA -0.411 57.658 58.000 0.115 0.000 1.130 103 F CB 1.669 40.776 39.000 0.177 0.000 1.129 103 F HN -0.054 nan 8.300 nan 0.000 0.500 104 S N 2.156 118.011 115.700 0.258 0.000 2.372 104 S HA -0.302 4.167 4.470 -0.001 0.000 0.227 104 S C 2.259 177.033 174.600 0.289 0.000 1.044 104 S CA 1.769 60.059 58.200 0.150 0.000 1.050 104 S CB -0.349 62.803 63.200 -0.078 0.000 0.901 104 S HN 0.789 nan 8.310 nan 0.000 0.447 105 A N -0.069 122.950 122.820 0.332 0.000 1.940 105 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 105 A C 1.904 179.638 177.584 0.250 0.000 1.176 105 A CA 1.587 53.856 52.037 0.388 0.000 0.631 105 A CB -0.865 18.267 19.000 0.220 0.000 0.814 105 A HN 0.604 nan 8.150 nan 0.000 0.446 106 Y N -0.773 119.677 120.300 0.249 0.000 2.263 106 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 106 Y C 2.576 178.575 175.900 0.165 0.000 1.130 106 Y CA 1.593 59.811 58.100 0.197 0.000 1.179 106 Y CB -0.204 38.382 38.460 0.209 0.000 0.998 106 Y HN 0.302 nan 8.280 nan 0.000 0.532 107 R N -0.212 120.476 120.500 0.314 0.000 2.066 107 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 107 R C 1.885 178.292 176.300 0.178 0.000 1.131 107 R CA 2.048 58.266 56.100 0.197 0.000 0.955 107 R CB -0.447 29.940 30.300 0.144 0.000 0.851 107 R HN 0.195 nan 8.270 nan 0.000 0.432 108 T N 0.684 115.380 114.554 0.236 0.000 2.746 108 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 108 T C 1.828 176.614 174.700 0.143 0.000 1.039 108 T CA 1.287 63.508 62.100 0.202 0.000 1.142 108 T CB -0.283 68.795 68.868 0.350 0.000 0.866 108 T HN 0.460 nan 8.240 nan 0.000 0.444 109 A N 1.348 124.273 122.820 0.175 0.000 1.933 109 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 109 A C 2.327 179.964 177.584 0.089 0.000 1.175 109 A CA 1.483 53.599 52.037 0.131 0.000 0.628 109 A CB -0.679 18.371 19.000 0.083 0.000 0.814 109 A HN 0.455 nan 8.150 nan 0.000 0.444 110 M N -0.874 118.786 119.600 0.100 0.000 2.175 110 M HA -0.151 4.328 4.480 -0.001 0.000 0.264 110 M C 2.098 178.422 176.300 0.040 0.000 1.063 110 M CA 1.599 56.942 55.300 0.071 0.000 1.119 110 M CB -0.278 32.377 32.600 0.091 0.000 1.377 110 M HN 0.350 nan 8.290 nan 0.000 0.415 111 K N 0.527 120.955 120.400 0.047 0.000 2.026 111 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 111 K C 1.814 178.406 176.600 -0.014 0.000 1.048 111 K CA 1.193 57.493 56.287 0.021 0.000 0.929 111 K CB -0.307 32.213 32.500 0.034 0.000 0.713 111 K HN 0.299 nan 8.250 nan 0.000 0.439 112 L N 0.684 121.898 121.223 -0.016 0.000 2.201 112 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 112 L C 2.552 179.380 176.870 -0.071 0.000 1.105 112 L CA 0.658 55.463 54.840 -0.057 0.000 0.775 112 L CB -0.257 41.791 42.059 -0.017 0.000 0.913 112 L HN 0.115 nan 8.230 nan 0.000 0.440 113 R N 0.873 121.351 120.500 -0.036 0.000 2.073 113 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 113 R C 2.335 178.584 176.300 -0.084 0.000 1.134 113 R CA 1.674 57.741 56.100 -0.056 0.000 0.952 113 R CB -0.427 29.856 30.300 -0.028 0.000 0.850 113 R HN 0.155 nan 8.270 nan 0.000 0.433 114 R N -0.126 120.332 120.500 -0.069 0.000 2.083 114 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 114 R C 2.328 178.548 176.300 -0.133 0.000 1.137 114 R CA 1.852 57.900 56.100 -0.086 0.000 0.951 114 R CB -0.551 29.713 30.300 -0.060 0.000 0.851 114 R HN 0.374 nan 8.270 nan 0.000 0.434 115 L N 0.844 121.970 121.223 -0.161 0.000 2.017 115 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 115 L C 2.712 179.396 176.870 -0.309 0.000 1.073 115 L CA 1.925 56.611 54.840 -0.257 0.000 0.745 115 L CB -0.423 41.450 42.059 -0.310 0.000 0.894 115 L HN 0.393 nan 8.230 nan 0.000 0.432 116 Q N -0.158 119.475 119.800 -0.278 0.000 2.061 116 Q HA -0.280 4.060 4.340 -0.001 0.000 0.204 116 Q C 2.131 178.020 176.000 -0.185 0.000 0.984 116 Q CA 2.080 57.734 55.803 -0.248 0.000 0.846 116 Q CB -0.064 28.565 28.738 -0.181 0.000 0.902 116 Q HN 0.533 nan 8.270 nan 0.000 0.421 117 K N -0.184 120.123 120.400 -0.156 0.000 2.097 117 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 117 K C 2.102 178.622 176.600 -0.133 0.000 1.050 117 K CA 0.898 57.107 56.287 -0.131 0.000 0.938 117 K CB -0.134 32.300 32.500 -0.110 0.000 0.718 117 K HN 0.259 nan 8.250 nan 0.000 0.442 118 A N 1.118 123.845 122.820 -0.155 0.000 1.972 118 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 118 A C 1.775 179.257 177.584 -0.171 0.000 1.169 118 A CA 1.265 53.201 52.037 -0.167 0.000 0.635 118 A CB -0.202 18.680 19.000 -0.197 0.000 0.810 118 A HN 0.100 nan 8.150 nan 0.000 0.446 119 L N -1.661 119.462 121.223 -0.166 0.000 2.592 119 L HA 0.144 4.484 4.340 -0.001 0.000 0.227 119 L C 0.972 177.864 176.870 0.036 0.000 1.127 119 L CA 0.155 54.937 54.840 -0.097 0.000 0.884 119 L CB -0.963 41.020 42.059 -0.127 0.000 1.065 119 L HN 0.557 nan 8.230 nan 0.000 0.457 120 C N -0.836 118.449 119.300 -0.026 0.000 4.297 120 C HA -0.212 4.247 4.460 -0.001 0.000 0.290 120 C C 2.140 177.122 174.990 -0.013 0.000 1.444 120 C CA 0.398 59.414 59.018 -0.002 0.000 1.982 120 C CB -2.556 25.237 27.740 0.088 0.000 1.276 120 C HN 0.479 nan 8.230 nan 0.000 0.797 121 L N 1.051 122.244 121.223 -0.051 0.000 2.478 121 L HA -0.025 4.314 4.340 -0.001 0.000 0.223 121 L C 2.246 179.048 176.870 -0.114 0.000 1.140 121 L CA 1.604 56.392 54.840 -0.087 0.000 0.842 121 L CB -0.329 41.668 42.059 -0.103 0.000 0.953 121 L HN 0.595 nan 8.230 nan 0.000 0.452 122 D N 0.308 120.633 120.400 -0.125 0.000 2.371 122 D HA -0.145 4.494 4.640 -0.001 0.000 0.221 122 D C 1.647 177.862 176.300 -0.142 0.000 0.986 122 D CA 0.722 54.639 54.000 -0.139 0.000 0.899 122 D CB 0.004 40.719 40.800 -0.140 0.000 0.902 122 D HN 0.370 nan 8.370 nan 0.000 0.530 123 L N -0.479 120.656 121.223 -0.148 0.000 2.607 123 L HA 0.223 4.563 4.340 -0.001 0.000 0.228 123 L C 0.517 177.339 176.870 -0.080 0.000 1.123 123 L CA -0.347 54.395 54.840 -0.163 0.000 0.890 123 L CB 0.231 42.098 42.059 -0.319 0.000 1.103 123 L HN -0.028 nan 8.230 nan 0.000 0.468 124 L N 1.246 122.413 121.223 -0.094 0.000 2.255 124 L HA 0.316 4.655 4.340 -0.001 0.000 0.289 124 L C 0.696 177.514 176.870 -0.087 0.000 1.046 124 L CA -0.229 54.558 54.840 -0.088 0.000 0.816 124 L CB 0.970 42.952 42.059 -0.129 0.000 1.197 124 L HN 0.086 nan 8.230 nan 0.000 0.427 125 S N 3.935 119.596 115.700 -0.065 0.000 2.614 125 S HA 0.144 4.614 4.470 -0.001 0.000 0.265 125 S C 1.042 175.591 174.600 -0.085 0.000 1.303 125 S CA -0.455 57.703 58.200 -0.071 0.000 1.000 125 S CB 0.874 64.046 63.200 -0.047 0.000 0.935 125 S HN 0.737 nan 8.310 nan 0.000 0.551 126 L N 1.738 122.907 121.223 -0.090 0.000 2.046 126 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 126 L C 2.621 179.425 176.870 -0.109 0.000 1.077 126 L CA 2.315 57.080 54.840 -0.125 0.000 0.747 126 L CB -1.441 40.553 42.059 -0.109 0.000 0.896 126 L HN 0.952 nan 8.230 nan 0.000 0.432 127 S N -0.726 114.940 115.700 -0.057 0.000 2.359 127 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 127 S C 2.145 176.727 174.600 -0.030 0.000 1.035 127 S CA 1.333 59.515 58.200 -0.030 0.000 1.018 127 S CB -0.475 62.719 63.200 -0.010 0.000 0.876 127 S HN 0.677 nan 8.310 nan 0.000 0.448 128 A N 1.178 123.977 122.820 -0.035 0.000 1.930 128 A HA 0.249 4.569 4.320 -0.001 0.000 0.217 128 A C 2.447 180.010 177.584 -0.035 0.000 1.175 128 A CA 1.764 53.786 52.037 -0.026 0.000 0.627 128 A CB -1.313 17.672 19.000 -0.025 0.000 0.815 128 A HN 0.736 nan 8.150 nan 0.000 0.443 129 A N -0.797 121.980 122.820 -0.072 0.000 1.877 129 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 129 A C 2.302 179.860 177.584 -0.043 0.000 1.186 129 A CA 1.731 53.720 52.037 -0.080 0.000 0.620 129 A CB -1.338 17.573 19.000 -0.147 0.000 0.822 129 A HN 0.602 nan 8.150 nan 0.000 0.443 130 C N -0.464 118.795 119.300 -0.068 0.000 2.425 130 C HA -0.098 4.361 4.460 -0.001 0.000 0.277 130 C C 2.369 177.386 174.990 0.044 0.000 1.280 130 C CA 1.001 60.013 59.018 -0.009 0.000 1.744 130 C CB -1.255 26.480 27.740 -0.009 0.000 1.989 130 C HN 0.595 nan 8.230 nan 0.000 0.491 131 D N 1.003 121.421 120.400 0.030 0.000 2.104 131 D HA -0.113 4.527 4.640 -0.001 0.000 0.194 131 D C 2.310 178.657 176.300 0.078 0.000 0.994 131 D CA 1.923 55.950 54.000 0.045 0.000 0.830 131 D CB -0.515 40.303 40.800 0.030 0.000 0.959 131 D HN 0.504 nan 8.370 nan 0.000 0.452 132 A N 0.394 123.267 122.820 0.088 0.000 1.930 132 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 132 A C 2.426 180.144 177.584 0.224 0.000 1.175 132 A CA 0.772 52.908 52.037 0.165 0.000 0.627 132 A CB -0.705 18.370 19.000 0.125 0.000 0.815 132 A HN 0.209 nan 8.150 nan 0.000 0.443 133 L N -0.518 120.809 121.223 0.173 0.000 2.046 133 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 133 L C 2.104 179.076 176.870 0.170 0.000 1.077 133 L CA 1.499 56.458 54.840 0.200 0.000 0.747 133 L CB -0.682 41.495 42.059 0.196 0.000 0.896 133 L HN 0.263 nan 8.230 nan 0.000 0.432 134 D N -0.373 120.105 120.400 0.130 0.000 2.097 134 D HA -0.234 4.405 4.640 -0.001 0.000 0.195 134 D C 2.177 178.516 176.300 0.064 0.000 0.989 134 D CA 1.119 55.174 54.000 0.092 0.000 0.827 134 D CB -0.091 40.752 40.800 0.070 0.000 0.966 134 D HN 0.325 nan 8.370 nan 0.000 0.456 135 Q N -0.387 119.449 119.800 0.060 0.000 2.170 135 Q HA -0.172 4.168 4.340 -0.001 0.000 0.203 135 Q C 0.899 176.802 176.000 -0.162 0.000 0.976 135 Q CA 1.363 57.144 55.803 -0.038 0.000 0.858 135 Q CB -0.030 28.687 28.738 -0.034 0.000 0.907 135 Q HN 0.407 nan 8.270 nan 0.000 0.433 136 H N 0.278 119.364 119.070 0.027 0.000 2.517 136 H HA 0.210 4.765 4.556 -0.001 0.000 0.282 136 H C -0.398 174.935 175.328 0.008 0.000 1.023 136 H CA 0.203 56.258 56.048 0.012 0.000 1.169 136 H CB 0.402 30.167 29.762 0.006 0.000 1.454 136 H HN 0.295 nan 8.280 nan 0.000 0.556 137 N N 0.664 119.408 118.700 0.074 0.000 2.721 137 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 137 N C -0.892 174.656 175.510 0.062 0.000 1.072 137 N CA 0.480 53.561 53.050 0.052 0.000 0.710 137 N CB -1.439 37.062 38.487 0.022 0.000 0.993 137 N HN 0.440 nan 8.380 nan 0.000 0.547 138 L N 0.430 121.707 121.223 0.090 0.000 2.422 138 L HA 0.159 4.498 4.340 -0.001 0.000 0.256 138 L C 1.596 178.514 176.870 0.079 0.000 1.202 138 L CA -0.022 54.864 54.840 0.076 0.000 1.119 138 L CB 0.323 42.441 42.059 0.098 0.000 1.383 138 L HN -0.001 nan 8.230 nan 0.000 0.411 139 K N 0.080 120.511 120.400 0.051 0.000 2.399 139 K HA 0.158 4.478 4.320 -0.001 0.000 0.196 139 K C 0.218 176.830 176.600 0.019 0.000 1.117 139 K CA 0.019 56.331 56.287 0.040 0.000 0.965 139 K CB 0.802 33.321 32.500 0.031 0.000 0.983 139 K HN 0.423 nan 8.250 nan 0.000 0.531 140 Q N 1.851 121.658 119.800 0.013 0.000 2.406 140 Q HA 0.159 4.499 4.340 -0.001 0.000 0.242 140 Q C 0.040 176.038 176.000 -0.002 0.000 1.036 140 Q CA -0.028 55.775 55.803 -0.000 0.000 0.904 140 Q CB 1.065 29.801 28.738 -0.003 0.000 1.244 140 Q HN 0.122 nan 8.270 nan 0.000 0.478 141 N N 1.620 120.314 118.700 -0.010 0.000 2.396 141 N HA -0.124 4.615 4.740 -0.001 0.000 0.180 141 N C 0.757 176.256 175.510 -0.019 0.000 1.028 141 N CA 0.782 53.825 53.050 -0.011 0.000 0.893 141 N CB 0.314 38.784 38.487 -0.027 0.000 0.967 141 N HN 0.564 nan 8.380 nan 0.000 0.440 142 D N -0.330 120.057 120.400 -0.022 0.000 2.340 142 D HA -0.043 4.596 4.640 -0.001 0.000 0.220 142 D C 0.265 176.553 176.300 -0.020 0.000 1.039 142 D CA 0.189 54.175 54.000 -0.024 0.000 0.866 142 D CB -0.140 40.644 40.800 -0.027 0.000 0.913 142 D HN 0.196 nan 8.370 nan 0.000 0.523 143 Q N 0.976 120.766 119.800 -0.017 0.000 2.221 143 Q HA 0.397 4.736 4.340 -0.001 0.000 0.242 143 Q C -2.373 173.614 176.000 -0.021 0.000 0.940 143 Q CA -2.020 53.773 55.803 -0.017 0.000 0.896 143 Q CB 1.439 30.169 28.738 -0.014 0.000 1.226 143 Q HN 0.117 nan 8.270 nan 0.000 0.463 144 P HA 0.157 nan 4.420 nan 0.000 0.282 144 P C -1.054 176.224 177.300 -0.037 0.000 1.249 144 P CA -0.044 63.040 63.100 -0.026 0.000 0.806 144 P CB 0.821 32.510 31.700 -0.018 0.000 0.984 145 M N 2.023 121.590 119.600 -0.055 0.000 2.294 145 M HA 0.280 4.759 4.480 -0.001 0.000 0.335 145 M C 0.327 176.591 176.300 -0.060 0.000 1.079 145 M CA -0.618 54.631 55.300 -0.085 0.000 0.982 145 M CB 1.481 33.980 32.600 -0.168 0.000 1.651 145 M HN 0.365 nan 8.290 nan 0.000 0.437 146 D N 1.751 122.123 120.400 -0.046 0.000 2.529 146 D HA 0.339 4.978 4.640 -0.001 0.000 0.273 146 D C 0.798 177.085 176.300 -0.021 0.000 1.197 146 D CA -0.556 53.432 54.000 -0.020 0.000 1.070 146 D CB 0.855 41.652 40.800 -0.004 0.000 1.134 146 D HN 0.568 nan 8.370 nan 0.000 0.590 147 I N -0.876 119.700 120.570 0.010 0.000 2.208 147 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 147 I C 2.175 178.308 176.117 0.027 0.000 1.097 147 I CA 0.912 62.229 61.300 0.029 0.000 1.363 147 I CB -0.259 37.775 38.000 0.057 0.000 1.051 147 I HN 0.294 nan 8.210 nan 0.000 0.413 148 L N 0.564 121.804 121.223 0.028 0.000 2.093 148 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 148 L C 2.430 179.304 176.870 0.007 0.000 1.085 148 L CA 1.813 56.675 54.840 0.037 0.000 0.755 148 L CB -0.682 41.402 42.059 0.043 0.000 0.904 148 L HN 0.240 nan 8.230 nan 0.000 0.435 149 Q N -0.717 119.063 119.800 -0.032 0.000 2.119 149 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 149 Q C 2.238 178.115 176.000 -0.205 0.000 0.972 149 Q CA 1.891 57.641 55.803 -0.088 0.000 0.847 149 Q CB -0.166 28.508 28.738 -0.106 0.000 0.903 149 Q HN 0.572 nan 8.270 nan 0.000 0.433 150 I N 0.415 120.869 120.570 -0.193 0.000 2.142 150 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 150 I C 2.188 178.276 176.117 -0.047 0.000 1.078 150 I CA 1.214 62.386 61.300 -0.214 0.000 1.343 150 I CB -0.318 37.653 38.000 -0.048 0.000 1.046 150 I HN 0.192 nan 8.210 nan 0.000 0.405 151 I N 0.895 121.483 120.570 0.029 0.000 2.163 151 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 151 I C 2.296 178.470 176.117 0.094 0.000 1.085 151 I CA 1.427 62.791 61.300 0.106 0.000 1.347 151 I CB -0.558 37.522 38.000 0.133 0.000 1.044 151 I HN 0.315 nan 8.210 nan 0.000 0.408 152 N N 0.187 118.902 118.700 0.026 0.000 2.069 152 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 152 N C 1.926 177.312 175.510 -0.207 0.000 1.031 152 N CA 1.551 54.615 53.050 0.024 0.000 0.852 152 N CB -0.834 37.709 38.487 0.093 0.000 1.018 152 N HN 0.429 nan 8.380 nan 0.000 0.423 153 C N 0.877 119.884 119.300 -0.488 0.000 2.446 153 C HA 0.087 4.546 4.460 -0.001 0.000 0.277 153 C C 2.664 177.605 174.990 -0.082 0.000 1.275 153 C CA 0.182 58.833 59.018 -0.611 0.000 1.727 153 C CB -1.195 26.229 27.740 -0.527 0.000 2.010 153 C HN 0.380 nan 8.230 nan 0.000 0.486 154 L N 0.301 121.586 121.223 0.103 0.000 2.046 154 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 154 L C 2.716 179.745 176.870 0.265 0.000 1.077 154 L CA 2.054 57.034 54.840 0.234 0.000 0.747 154 L CB -1.196 41.083 42.059 0.367 0.000 0.896 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 T N -1.344 113.355 114.554 0.242 0.000 2.833 155 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 155 T C 1.902 176.726 174.700 0.206 0.000 1.054 155 T CA 1.728 64.002 62.100 0.289 0.000 1.135 155 T CB -0.174 68.869 68.868 0.292 0.000 0.869 155 T HN 0.341 nan 8.240 nan 0.000 0.466 156 T N 1.811 116.458 114.554 0.155 0.000 2.812 156 T HA 0.131 4.481 4.350 -0.001 0.000 0.264 156 T C 1.967 176.724 174.700 0.094 0.000 1.042 156 T CA 0.601 62.791 62.100 0.150 0.000 1.140 156 T CB -0.275 68.739 68.868 0.244 0.000 0.870 156 T HN 0.306 nan 8.240 nan 0.000 0.445 157 I N -0.110 120.482 120.570 0.037 0.000 2.142 157 I HA -0.200 3.969 4.170 -0.001 0.000 0.240 157 I C 1.998 178.050 176.117 -0.108 0.000 1.078 157 I CA 1.685 62.929 61.300 -0.095 0.000 1.343 157 I CB -0.313 37.539 38.000 -0.247 0.000 1.046 157 I HN 0.288 nan 8.210 nan 0.000 0.405 158 Y N 0.201 120.555 120.300 0.091 0.000 2.395 158 Y HA -0.185 4.364 4.550 -0.001 0.000 0.293 158 Y C 2.268 178.223 175.900 0.091 0.000 1.123 158 Y CA 0.596 58.746 58.100 0.084 0.000 1.227 158 Y CB -0.205 38.306 38.460 0.085 0.000 1.012 158 Y HN 0.166 nan 8.280 nan 0.000 0.552 159 D N 0.134 120.668 120.400 0.224 0.000 2.117 159 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 159 D C 2.176 178.543 176.300 0.111 0.000 0.987 159 D CA 1.150 55.241 54.000 0.153 0.000 0.829 159 D CB -0.209 40.660 40.800 0.114 0.000 0.961 159 D HN 0.248 nan 8.370 nan 0.000 0.460 160 R N 0.355 120.908 120.500 0.089 0.000 2.075 160 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 160 R C 2.430 178.776 176.300 0.076 0.000 1.126 160 R CA 0.745 56.882 56.100 0.061 0.000 0.963 160 R CB -0.275 30.048 30.300 0.040 0.000 0.858 160 R HN 0.160 nan 8.270 nan 0.000 0.435 161 L N 0.765 122.053 121.223 0.108 0.000 2.046 161 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 161 L C 2.795 179.791 176.870 0.210 0.000 1.077 161 L CA 1.304 56.256 54.840 0.186 0.000 0.747 161 L CB -0.604 41.564 42.059 0.181 0.000 0.896 161 L HN 0.358 nan 8.230 nan 0.000 0.432 162 E N 0.821 121.123 120.200 0.170 0.000 2.077 162 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 162 E C 2.087 178.738 176.600 0.084 0.000 0.989 162 E CA 1.702 58.185 56.400 0.137 0.000 0.800 162 E CB -0.013 29.762 29.700 0.126 0.000 0.746 162 E HN 0.699 nan 8.360 nan 0.000 0.452 163 Q N -0.307 119.528 119.800 0.058 0.000 2.369 163 Q HA -0.096 4.243 4.340 -0.001 0.000 0.206 163 Q C 1.311 177.290 176.000 -0.036 0.000 0.963 163 Q CA 1.213 57.026 55.803 0.016 0.000 0.894 163 Q CB -0.167 28.579 28.738 0.015 0.000 0.965 163 Q HN 0.284 nan 8.270 nan 0.000 0.475 164 E N 0.050 120.203 120.200 -0.078 0.000 2.447 164 E HA 0.071 4.421 4.350 -0.001 0.000 0.195 164 E C -0.193 176.080 176.600 -0.544 0.000 1.028 164 E CA 0.170 56.400 56.400 -0.282 0.000 0.876 164 E CB 0.357 29.870 29.700 -0.311 0.000 0.885 164 E HN 0.397 nan 8.360 nan 0.000 0.500 165 H N 0.425 119.505 119.070 0.016 0.000 2.667 165 H HA 0.244 4.800 4.556 -0.001 0.000 0.353 165 H C -0.888 174.448 175.328 0.015 0.000 1.072 165 H CA -0.797 55.258 56.048 0.013 0.000 1.214 165 H CB 1.103 30.873 29.762 0.013 0.000 1.600 165 H HN -0.017 nan 8.280 nan 0.000 0.527 166 N N 3.675 122.439 118.700 0.106 0.000 2.410 166 N HA -0.059 4.680 4.740 -0.001 0.000 0.281 166 N C 0.136 175.679 175.510 0.055 0.000 1.241 166 N CA -0.073 53.014 53.050 0.061 0.000 0.998 166 N CB -0.069 38.443 38.487 0.042 0.000 1.376 166 N HN 0.490 nan 8.380 nan 0.000 0.490 167 N N 0.830 119.561 118.700 0.051 0.000 2.693 167 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 167 N C 0.290 175.817 175.510 0.029 0.000 1.119 167 N CA 0.547 53.619 53.050 0.035 0.000 0.717 167 N CB -0.788 37.713 38.487 0.022 0.000 1.071 167 N HN 0.572 nan 8.380 nan 0.000 0.555 168 L N -0.928 120.324 121.223 0.049 0.000 2.209 168 L HA 0.054 4.394 4.340 -0.001 0.000 0.207 168 L C 0.640 177.515 176.870 0.008 0.000 1.094 168 L CA 0.870 55.723 54.840 0.021 0.000 0.790 168 L CB 0.234 42.303 42.059 0.016 0.000 0.932 168 L HN -0.068 nan 8.230 nan 0.000 0.447 169 V N 0.841 120.779 119.914 0.040 0.000 2.357 169 V HA 0.239 4.359 4.120 -0.001 0.000 0.284 169 V C -0.330 175.772 176.094 0.014 0.000 1.018 169 V CA -0.745 61.574 62.300 0.032 0.000 0.841 169 V CB 1.337 33.227 31.823 0.112 0.000 0.991 169 V HN 0.168 nan 8.190 nan 0.000 0.437 170 N N 4.713 123.389 118.700 -0.040 0.000 2.527 170 N HA 0.213 4.952 4.740 -0.001 0.000 0.236 170 N C 0.746 176.213 175.510 -0.071 0.000 0.999 170 N CA -0.152 52.875 53.050 -0.039 0.000 0.935 170 N CB 1.742 40.193 38.487 -0.060 0.000 1.132 170 N HN 0.321 nan 8.380 nan 0.000 0.511 171 V N 5.781 125.701 119.914 0.010 0.000 2.231 171 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 171 V C -0.704 175.354 176.094 -0.060 0.000 1.054 171 V CA 1.811 64.139 62.300 0.046 0.000 1.015 171 V CB -1.371 30.587 31.823 0.225 0.000 0.638 171 V HN 0.571 nan 8.190 nan 0.000 0.444 172 P HA -0.159 nan 4.420 nan 0.000 0.215 172 P C 1.926 179.061 177.300 -0.275 0.000 1.153 172 P CA 1.307 64.168 63.100 -0.397 0.000 0.853 172 P CB -0.109 31.383 31.700 -0.347 0.000 0.788 173 L N -0.457 120.641 121.223 -0.207 0.000 1.994 173 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 173 L C 2.329 178.992 176.870 -0.345 0.000 1.071 173 L CA 1.986 56.685 54.840 -0.234 0.000 0.745 173 L CB -1.366 40.577 42.059 -0.194 0.000 0.892 173 L HN -0.012 nan 8.230 nan 0.000 0.431 174 C N -1.812 117.228 119.300 -0.434 0.000 2.432 174 C HA -0.128 4.331 4.460 -0.001 0.000 0.277 174 C C 2.725 177.321 174.990 -0.657 0.000 1.249 174 C CA 0.835 59.417 59.018 -0.726 0.000 1.725 174 C CB -0.863 26.106 27.740 -1.284 0.000 2.028 174 C HN 0.490 nan 8.230 nan 0.000 0.477 175 V N 1.058 120.717 119.914 -0.426 0.000 2.252 175 V HA -0.258 3.861 4.120 -0.001 0.000 0.249 175 V C 2.248 178.321 176.094 -0.036 0.000 1.056 175 V CA 2.601 64.863 62.300 -0.064 0.000 1.022 175 V CB -0.729 31.119 31.823 0.042 0.000 0.641 175 V HN 0.462 nan 8.190 nan 0.000 0.445 176 D N -0.755 119.580 120.400 -0.109 0.000 2.144 176 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 176 D C 2.198 178.461 176.300 -0.062 0.000 0.978 176 D CA 1.384 55.369 54.000 -0.025 0.000 0.833 176 D CB -0.137 40.677 40.800 0.024 0.000 0.961 176 D HN 0.354 nan 8.370 nan 0.000 0.470 177 M N -0.765 118.691 119.600 -0.239 0.000 2.200 177 M HA -0.104 4.375 4.480 -0.001 0.000 0.265 177 M C 2.535 178.836 176.300 0.002 0.000 1.066 177 M CA 0.611 55.770 55.300 -0.235 0.000 1.127 177 M CB -0.284 32.080 32.600 -0.395 0.000 1.379 177 M HN 0.186 nan 8.290 nan 0.000 0.420 178 C N 0.675 120.013 119.300 0.064 0.000 2.446 178 C HA -0.125 4.335 4.460 -0.001 0.000 0.277 178 C C 2.681 177.874 174.990 0.338 0.000 1.275 178 C CA 0.746 59.929 59.018 0.275 0.000 1.727 178 C CB -1.019 26.944 27.740 0.372 0.000 2.010 178 C HN 0.549 nan 8.230 nan 0.000 0.486 179 L N 2.107 123.475 121.223 0.242 0.000 1.990 179 L HA -0.186 4.154 4.340 -0.001 0.000 0.213 179 L C 2.087 179.089 176.870 0.221 0.000 1.072 179 L CA 2.760 57.736 54.840 0.226 0.000 0.755 179 L CB -1.389 40.777 42.059 0.179 0.000 0.889 179 L HN 0.493 nan 8.230 nan 0.000 0.432 180 N N -1.600 117.232 118.700 0.220 0.000 2.084 180 N HA -0.279 4.461 4.740 -0.001 0.000 0.190 180 N C 1.653 177.329 175.510 0.277 0.000 1.030 180 N CA 1.680 54.875 53.050 0.243 0.000 0.849 180 N CB -0.516 38.107 38.487 0.227 0.000 1.012 180 N HN 0.564 nan 8.380 nan 0.000 0.423 181 W N 1.298 122.671 121.300 0.122 0.000 2.315 181 W HA -0.156 4.503 4.660 -0.001 0.000 0.323 181 W C 1.760 178.336 176.519 0.094 0.000 1.233 181 W CA 1.570 58.990 57.345 0.125 0.000 1.267 181 W CB -0.852 28.662 29.460 0.089 0.000 1.160 181 W HN 0.117 nan 8.180 nan 0.000 0.474 182 L N 0.110 121.290 121.223 -0.072 0.000 2.043 182 L HA -0.287 4.052 4.340 -0.001 0.000 0.212 182 L C 2.592 179.411 176.870 -0.085 0.000 1.075 182 L CA 1.621 56.338 54.840 -0.206 0.000 0.752 182 L CB -1.089 41.034 42.059 0.106 0.000 0.891 182 L HN 0.083 nan 8.230 nan 0.000 0.432 183 L N -0.690 120.542 121.223 0.015 0.000 2.156 183 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 183 L C 2.245 179.076 176.870 -0.066 0.000 1.095 183 L CA 0.699 55.546 54.840 0.011 0.000 0.770 183 L CB -0.615 41.478 42.059 0.057 0.000 0.914 183 L HN 0.329 nan 8.230 nan 0.000 0.439 184 N N -0.203 118.453 118.700 -0.074 0.000 2.244 184 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 184 N C 1.865 177.213 175.510 -0.269 0.000 1.016 184 N CA 1.045 54.023 53.050 -0.120 0.000 0.866 184 N CB -0.195 38.264 38.487 -0.047 0.000 0.980 184 N HN 0.125 nan 8.380 nan 0.000 0.430 185 V N -0.525 119.109 119.914 -0.466 0.000 2.346 185 V HA -0.126 3.993 4.120 -0.001 0.000 0.244 185 V C 1.154 176.823 176.094 -0.708 0.000 1.037 185 V CA 1.408 63.264 62.300 -0.739 0.000 1.029 185 V CB -0.455 30.610 31.823 -1.262 0.000 0.663 185 V HN 0.265 nan 8.190 nan 0.000 0.454 186 Y N -1.574 118.606 120.300 -0.201 0.000 2.445 186 Y HA 0.346 4.895 4.550 -0.001 0.000 0.247 186 Y C 0.757 176.609 175.900 -0.080 0.000 1.129 186 Y CA -0.078 57.948 58.100 -0.123 0.000 1.251 186 Y CB 0.796 39.197 38.460 -0.099 0.000 1.176 186 Y HN 0.202 nan 8.280 nan 0.000 0.522 187 D N -0.139 120.269 120.400 0.014 0.000 2.772 187 D HA 0.072 4.711 4.640 -0.001 0.000 0.326 187 D C 0.958 177.213 176.300 -0.075 0.000 1.207 187 D CA 0.150 54.144 54.000 -0.010 0.000 0.777 187 D CB 0.216 41.015 40.800 -0.000 0.000 1.169 187 D HN 0.197 nan 8.370 nan 0.000 0.506 188 T N -3.149 111.356 114.554 -0.082 0.000 2.995 188 T HA 0.030 4.379 4.350 -0.001 0.000 0.269 188 T C 1.896 176.515 174.700 -0.135 0.000 1.091 188 T CA 0.724 62.753 62.100 -0.119 0.000 1.128 188 T CB 0.050 68.854 68.868 -0.106 0.000 0.891 188 T HN 0.180 nan 8.240 nan 0.000 0.492 189 G N 0.818 109.557 108.800 -0.102 0.000 2.848 189 G HA2 0.093 4.053 3.960 -0.001 0.000 0.208 189 G HA3 0.093 4.053 3.960 -0.001 0.000 0.208 189 G C 0.527 175.339 174.900 -0.146 0.000 1.152 189 G CA -0.572 44.465 45.100 -0.105 0.000 0.789 189 G HN 0.393 nan 8.290 nan 0.000 0.531 190 R N -0.433 119.953 120.500 -0.189 0.000 3.416 190 R HA -0.167 4.172 4.340 -0.001 0.000 0.263 190 R C 1.845 178.074 176.300 -0.119 0.000 1.053 190 R CA 1.028 56.990 56.100 -0.230 0.000 0.705 190 R CB -2.615 27.429 30.300 -0.426 0.000 1.124 190 R HN 0.545 nan 8.270 nan 0.000 0.444 191 T N -4.967 109.547 114.554 -0.068 0.000 3.067 191 T HA 0.231 4.581 4.350 -0.001 0.000 0.261 191 T C 1.555 176.250 174.700 -0.009 0.000 1.110 191 T CA 0.892 62.974 62.100 -0.030 0.000 1.113 191 T CB 0.442 69.299 68.868 -0.019 0.000 0.917 191 T HN 0.997 nan 8.240 nan 0.000 0.499 192 G N 1.151 109.947 108.800 -0.007 0.000 2.157 192 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.248 192 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.248 192 G C 0.054 174.962 174.900 0.014 0.000 0.979 192 G CA 0.012 45.122 45.100 0.016 0.000 0.650 192 G HN 0.762 nan 8.290 nan 0.000 0.529 193 R N -0.534 119.970 120.500 0.007 0.000 2.740 193 R HA 0.789 5.129 4.340 -0.001 0.000 0.273 193 R C -0.079 176.227 176.300 0.009 0.000 0.998 193 R CA -0.572 55.530 56.100 0.002 0.000 0.900 193 R CB 1.893 32.191 30.300 -0.003 0.000 1.223 193 R HN 0.572 nan 8.270 nan 0.000 0.466 194 I N -2.426 118.145 120.570 0.001 0.000 2.969 194 I HA 0.583 4.752 4.170 -0.001 0.000 0.307 194 I C -0.620 175.475 176.117 -0.035 0.000 1.149 194 I CA -1.391 59.908 61.300 -0.001 0.000 1.008 194 I CB 2.315 40.326 38.000 0.018 0.000 1.232 194 I HN 0.345 nan 8.210 nan 0.000 0.435 195 R N 2.055 122.521 120.500 -0.058 0.000 2.594 195 R HA 0.270 4.609 4.340 -0.001 0.000 0.272 195 R C 0.912 177.181 176.300 -0.052 0.000 1.074 195 R CA -0.460 55.608 56.100 -0.055 0.000 1.105 195 R CB 1.377 31.646 30.300 -0.051 0.000 1.008 195 R HN 0.594 nan 8.270 nan 0.000 0.472 196 V N 3.012 122.913 119.914 -0.021 0.000 2.332 196 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 196 V C 2.144 178.268 176.094 0.050 0.000 1.055 196 V CA 1.765 64.082 62.300 0.028 0.000 1.038 196 V CB -0.552 31.286 31.823 0.025 0.000 0.651 196 V HN 0.638 nan 8.190 nan 0.000 0.450 197 L N 0.420 121.641 121.223 -0.004 0.000 2.043 197 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 197 L C 2.511 179.336 176.870 -0.076 0.000 1.075 197 L CA 2.391 57.222 54.840 -0.015 0.000 0.752 197 L CB -0.699 41.345 42.059 -0.026 0.000 0.891 197 L HN 0.340 nan 8.230 nan 0.000 0.432 198 S N -0.780 114.788 115.700 -0.221 0.000 2.368 198 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 198 S C 1.799 176.103 174.600 -0.492 0.000 1.030 198 S CA 1.491 59.300 58.200 -0.651 0.000 0.999 198 S CB -0.781 61.714 63.200 -1.175 0.000 0.844 198 S HN 0.539 nan 8.310 nan 0.000 0.459 199 F N 2.639 122.401 119.950 -0.312 0.000 2.095 199 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 199 F C 2.048 177.838 175.800 -0.016 0.000 1.104 199 F CA 1.420 59.345 58.000 -0.125 0.000 1.232 199 F CB -0.308 38.656 39.000 -0.061 0.000 0.987 199 F HN 0.036 nan 8.300 nan 0.000 0.475 200 K N -0.674 119.762 120.400 0.059 0.000 2.057 200 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 200 K C 1.986 178.630 176.600 0.074 0.000 1.049 200 K CA 1.966 58.297 56.287 0.072 0.000 0.931 200 K CB -0.623 32.011 32.500 0.223 0.000 0.714 200 K HN 0.237 nan 8.250 nan 0.000 0.440 201 T N 0.320 114.916 114.554 0.069 0.000 2.746 201 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 201 T C 1.927 176.742 174.700 0.193 0.000 1.039 201 T CA 1.558 63.747 62.100 0.149 0.000 1.142 201 T CB -0.549 68.409 68.868 0.151 0.000 0.866 201 T HN 0.494 nan 8.240 nan 0.000 0.444 202 G N 1.702 110.593 108.800 0.151 0.000 2.414 202 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.215 202 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.215 202 G C 1.452 176.534 174.900 0.304 0.000 1.188 202 G CA 0.386 45.647 45.100 0.269 0.000 0.783 202 G HN 0.353 nan 8.290 nan 0.000 0.537 203 I N 1.365 121.956 120.570 0.034 0.000 2.252 203 I HA -0.076 4.093 4.170 -0.001 0.000 0.245 203 I C 2.741 178.855 176.117 -0.005 0.000 1.102 203 I CA 0.711 61.992 61.300 -0.033 0.000 1.385 203 I CB -0.809 36.989 38.000 -0.337 0.000 1.064 203 I HN 0.094 nan 8.210 nan 0.000 0.414 204 I N 0.500 121.069 120.570 -0.003 0.000 2.252 204 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 204 I C 2.614 178.789 176.117 0.097 0.000 1.102 204 I CA 1.056 62.359 61.300 0.004 0.000 1.385 204 I CB -1.394 36.614 38.000 0.014 0.000 1.064 204 I HN 0.132 nan 8.210 nan 0.000 0.414 205 S N 0.862 116.677 115.700 0.192 0.000 2.400 205 S HA -0.056 4.414 4.470 -0.001 0.000 0.232 205 S C 1.841 176.570 174.600 0.215 0.000 1.025 205 S CA 1.002 59.352 58.200 0.249 0.000 0.993 205 S CB -0.201 63.250 63.200 0.418 0.000 0.808 205 S HN 0.399 nan 8.310 nan 0.000 0.478 206 L N 1.532 122.852 121.223 0.162 0.000 2.628 206 L HA 0.188 4.528 4.340 -0.001 0.000 0.229 206 L C 1.254 178.109 176.870 -0.025 0.000 1.137 206 L CA -0.473 54.399 54.840 0.053 0.000 0.909 206 L CB -0.494 41.537 42.059 -0.046 0.000 1.137 206 L HN 0.485 nan 8.230 nan 0.000 0.470 207 C N -0.561 118.727 119.300 -0.020 0.000 2.641 207 C HA 0.167 4.626 4.460 -0.001 0.000 0.318 207 C C 1.868 176.799 174.990 -0.098 0.000 1.490 207 C CA -0.617 58.357 59.018 -0.073 0.000 2.260 207 C CB 0.596 28.285 27.740 -0.086 0.000 2.103 207 C HN 0.597 nan 8.230 nan 0.000 0.641 208 K N 0.646 120.973 120.400 -0.122 0.000 2.417 208 K HA 0.447 4.766 4.320 -0.001 0.000 0.196 208 K C 0.572 177.069 176.600 -0.172 0.000 1.023 208 K CA 0.430 56.619 56.287 -0.164 0.000 1.122 208 K CB -0.244 32.161 32.500 -0.157 0.000 0.850 208 K HN 0.787 nan 8.250 nan 0.000 0.521 209 A N 1.618 124.369 122.820 -0.115 0.000 2.429 209 A HA 0.070 4.390 4.320 -0.001 0.000 0.242 209 A C -0.739 176.801 177.584 -0.073 0.000 1.088 209 A CA -0.221 51.748 52.037 -0.113 0.000 0.784 209 A CB -0.236 18.738 19.000 -0.042 0.000 1.038 209 A HN 0.527 nan 8.150 nan 0.000 0.501 210 H N -0.277 118.810 119.070 0.029 0.000 2.897 210 H HA 0.081 4.637 4.556 -0.001 0.000 0.347 210 H C 1.193 176.484 175.328 -0.062 0.000 1.068 210 H CA 0.474 56.535 56.048 0.022 0.000 1.426 210 H CB 0.415 30.165 29.762 -0.020 0.000 1.410 210 H HN 0.605 nan 8.280 nan 0.000 0.597 211 L N 2.551 123.721 121.223 -0.089 0.000 2.043 211 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 211 L C 2.258 178.758 176.870 -0.617 0.000 1.075 211 L CA 2.126 56.600 54.840 -0.610 0.000 0.752 211 L CB -0.483 41.067 42.059 -0.849 0.000 0.891 211 L HN 0.842 nan 8.230 nan 0.000 0.432 212 E N -1.271 118.742 120.200 -0.311 0.000 2.150 212 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 212 E C 1.533 178.134 176.600 0.001 0.000 0.985 212 E CA 1.363 57.683 56.400 -0.133 0.000 0.814 212 E CB -0.188 29.496 29.700 -0.026 0.000 0.752 212 E HN 0.534 nan 8.360 nan 0.000 0.466 213 D N 0.891 121.303 120.400 0.019 0.000 2.144 213 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 213 D C 1.727 178.096 176.300 0.115 0.000 0.978 213 D CA 1.061 55.113 54.000 0.088 0.000 0.833 213 D CB -0.020 40.840 40.800 0.099 0.000 0.961 213 D HN 0.262 nan 8.370 nan 0.000 0.470 214 K N -0.199 120.218 120.400 0.029 0.000 2.026 214 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 214 K C 2.334 179.087 176.600 0.256 0.000 1.048 214 K CA 0.849 57.195 56.287 0.098 0.000 0.929 214 K CB -0.289 32.206 32.500 -0.009 0.000 0.713 214 K HN 0.333 nan 8.250 nan 0.000 0.439 215 Y N 0.944 121.328 120.300 0.140 0.000 2.128 215 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 215 Y C 2.646 178.723 175.900 0.295 0.000 1.154 215 Y CA 0.672 58.917 58.100 0.242 0.000 1.149 215 Y CB -0.096 38.462 38.460 0.163 0.000 0.976 215 Y HN 0.050 nan 8.280 nan 0.000 0.505 216 R N -0.709 120.016 120.500 0.375 0.000 2.091 216 R HA -0.240 4.100 4.340 -0.001 0.000 0.238 216 R C 2.167 178.625 176.300 0.263 0.000 1.136 216 R CA 1.988 58.255 56.100 0.277 0.000 0.959 216 R CB -0.713 29.701 30.300 0.191 0.000 0.856 216 R HN 0.415 nan 8.270 nan 0.000 0.437 217 Y N 1.411 121.812 120.300 0.167 0.000 2.145 217 Y HA -0.190 4.359 4.550 -0.001 0.000 0.286 217 Y C 1.977 177.954 175.900 0.128 0.000 1.145 217 Y CA 1.537 59.712 58.100 0.126 0.000 1.148 217 Y CB -0.210 38.307 38.460 0.095 0.000 0.981 217 Y HN -0.048 nan 8.280 nan 0.000 0.507 218 L N -1.247 120.112 121.223 0.227 0.000 2.093 218 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 218 L C 2.328 179.180 176.870 -0.030 0.000 1.085 218 L CA 1.456 56.359 54.840 0.106 0.000 0.755 218 L CB -0.728 41.488 42.059 0.261 0.000 0.904 218 L HN 0.293 nan 8.230 nan 0.000 0.435 219 F N 1.152 121.019 119.950 -0.138 0.000 2.134 219 F HA -0.257 4.269 4.527 -0.002 0.000 0.299 219 F C 2.628 178.289 175.800 -0.233 0.000 1.097 219 F CA 1.752 59.556 58.000 -0.327 0.000 1.264 219 F CB -0.109 38.663 39.000 -0.381 0.000 1.001 219 F HN -0.106 nan 8.300 nan 0.000 0.479 220 K N -0.253 120.115 120.400 -0.054 0.000 2.209 220 K HA -0.185 4.134 4.320 -0.001 0.000 0.204 220 K C 1.872 178.308 176.600 -0.274 0.000 1.048 220 K CA 1.231 57.429 56.287 -0.148 0.000 0.940 220 K CB -0.071 32.364 32.500 -0.109 0.000 0.729 220 K HN 0.285 nan 8.250 nan 0.000 0.451 221 Q N 0.080 119.675 119.800 -0.342 0.000 2.224 221 Q HA -0.085 4.255 4.340 -0.001 0.000 0.203 221 Q C 2.073 177.937 176.000 -0.228 0.000 0.970 221 Q CA 1.413 57.044 55.803 -0.287 0.000 0.865 221 Q CB 0.143 28.723 28.738 -0.264 0.000 0.922 221 Q HN 0.440 nan 8.270 nan 0.000 0.445 222 V N -3.346 116.389 119.914 -0.298 0.000 3.523 222 V HA 0.447 4.566 4.120 -0.001 0.000 0.255 222 V C 1.095 176.986 176.094 -0.338 0.000 1.226 222 V CA 0.216 62.351 62.300 -0.275 0.000 1.092 222 V CB -0.490 31.182 31.823 -0.252 0.000 0.817 222 V HN 0.045 nan 8.190 nan 0.000 0.458 223 A N 2.091 124.608 122.820 -0.504 0.000 2.386 223 A HA 0.569 4.889 4.320 -0.001 0.000 0.246 223 A C 0.967 178.442 177.584 -0.182 0.000 1.089 223 A CA 0.591 52.363 52.037 -0.442 0.000 0.790 223 A CB 0.031 18.686 19.000 -0.574 0.000 1.042 223 A HN 0.981 nan 8.150 nan 0.000 0.497 224 S N 0.268 115.928 115.700 -0.067 0.000 2.606 224 S HA 0.142 4.612 4.470 -0.001 0.000 0.257 224 S C 1.426 176.034 174.600 0.012 0.000 1.327 224 S CA 0.212 58.411 58.200 -0.002 0.000 0.984 224 S CB 0.401 63.644 63.200 0.072 0.000 0.941 224 S HN 1.822 nan 8.310 nan 0.000 0.576 225 S N -0.097 115.616 115.700 0.022 0.000 2.419 225 S HA -0.133 4.337 4.470 -0.001 0.000 0.235 225 S C 1.506 176.144 174.600 0.064 0.000 1.019 225 S CA 1.304 59.521 58.200 0.028 0.000 0.982 225 S CB -1.579 61.634 63.200 0.023 0.000 0.789 225 S HN 1.109 nan 8.310 nan 0.000 0.490 226 T N -3.072 111.555 114.554 0.121 0.000 3.163 226 T HA 0.554 4.904 4.350 -0.001 0.000 0.252 226 T C 1.313 176.158 174.700 0.243 0.000 1.056 226 T CA 0.320 62.535 62.100 0.192 0.000 0.947 226 T CB -0.071 68.936 68.868 0.231 0.000 1.016 226 T HN 1.237 nan 8.240 nan 0.000 0.554 227 G N 0.727 109.608 108.800 0.135 0.000 2.132 227 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.228 227 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.228 227 G C -0.271 174.541 174.900 -0.147 0.000 1.000 227 G CA -0.504 44.598 45.100 0.004 0.000 0.693 227 G HN 0.533 nan 8.290 nan 0.000 0.515 228 F N -0.426 119.573 119.950 0.082 0.000 2.480 228 F HA 0.686 5.212 4.527 -0.001 0.000 0.329 228 F C 0.642 176.448 175.800 0.011 0.000 1.091 228 F CA -0.911 57.152 58.000 0.104 0.000 0.972 228 F CB 2.017 41.060 39.000 0.071 0.000 1.150 228 F HN 0.148 nan 8.300 nan 0.000 0.467 229 C N 4.173 123.614 119.300 0.234 0.000 2.369 229 C HA 0.545 5.004 4.460 -0.001 0.000 0.322 229 C C -0.628 174.535 174.990 0.289 0.000 1.258 229 C CA -0.672 58.404 59.018 0.096 0.000 1.487 229 C CB -0.333 27.372 27.740 -0.057 0.000 2.165 229 C HN 0.901 nan 8.230 nan 0.000 0.483 230 D N 3.016 123.515 120.400 0.165 0.000 2.529 230 D HA 0.216 4.856 4.640 -0.001 0.000 0.273 230 D C 0.772 177.031 176.300 -0.068 0.000 1.197 230 D CA -0.437 53.620 54.000 0.096 0.000 1.070 230 D CB 0.445 41.231 40.800 -0.023 0.000 1.134 230 D HN 0.645 nan 8.370 nan 0.000 0.590 231 Q N -0.944 118.552 119.800 -0.508 0.000 2.084 231 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 231 Q C 2.142 178.027 176.000 -0.190 0.000 0.978 231 Q CA 1.167 56.629 55.803 -0.568 0.000 0.844 231 Q CB -0.039 28.278 28.738 -0.702 0.000 0.898 231 Q HN 0.468 nan 8.270 nan 0.000 0.426 232 R N 1.067 121.477 120.500 -0.150 0.000 2.080 232 R HA -0.168 4.171 4.340 -0.001 0.000 0.236 232 R C 2.183 178.449 176.300 -0.056 0.000 1.137 232 R CA 1.611 57.658 56.100 -0.087 0.000 0.943 232 R CB 0.010 30.263 30.300 -0.078 0.000 0.846 232 R HN 0.122 nan 8.270 nan 0.000 0.431 233 R N 0.113 120.580 120.500 -0.056 0.000 2.081 233 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 233 R C 2.365 178.630 176.300 -0.057 0.000 1.131 233 R CA 1.383 57.440 56.100 -0.071 0.000 0.960 233 R CB -0.501 29.734 30.300 -0.109 0.000 0.856 233 R HN 0.211 nan 8.270 nan 0.000 0.436 234 L N 0.533 121.762 121.223 0.010 0.000 2.046 234 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 234 L C 2.108 179.038 176.870 0.100 0.000 1.077 234 L CA 2.169 57.054 54.840 0.076 0.000 0.747 234 L CB -1.044 41.173 42.059 0.265 0.000 0.896 234 L HN 0.194 nan 8.230 nan 0.000 0.432 235 G N -0.337 108.510 108.800 0.078 0.000 2.442 235 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 235 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 235 G C 1.613 176.577 174.900 0.106 0.000 1.141 235 G CA 1.159 46.314 45.100 0.092 0.000 0.763 235 G HN 0.461 nan 8.290 nan 0.000 0.554 236 L N -0.509 120.745 121.223 0.052 0.000 2.046 236 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 236 L C 2.707 179.642 176.870 0.109 0.000 1.077 236 L CA 0.724 55.599 54.840 0.057 0.000 0.747 236 L CB -0.458 41.599 42.059 -0.005 0.000 0.896 236 L HN 0.256 nan 8.230 nan 0.000 0.432 237 L N -0.180 121.090 121.223 0.078 0.000 2.027 237 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 237 L C 2.291 179.277 176.870 0.193 0.000 1.074 237 L CA 1.685 56.589 54.840 0.106 0.000 0.745 237 L CB -0.406 41.677 42.059 0.039 0.000 0.898 237 L HN 0.091 nan 8.230 nan 0.000 0.433 238 L N -1.232 120.126 121.223 0.224 0.000 2.093 238 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 238 L C 2.597 179.615 176.870 0.246 0.000 1.085 238 L CA 1.385 56.383 54.840 0.262 0.000 0.755 238 L CB -0.812 41.421 42.059 0.290 0.000 0.904 238 L HN 0.444 nan 8.230 nan 0.000 0.435 239 H N 0.277 119.435 119.070 0.148 0.000 2.321 239 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 239 H C 1.945 177.372 175.328 0.164 0.000 1.087 239 H CA 1.922 58.050 56.048 0.133 0.000 1.319 239 H CB 0.096 29.915 29.762 0.096 0.000 1.379 239 H HN 0.176 nan 8.280 nan 0.000 0.501 240 D N -0.539 119.994 120.400 0.222 0.000 2.144 240 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 240 D C 2.317 178.765 176.300 0.247 0.000 0.984 240 D CA 1.311 55.450 54.000 0.232 0.000 0.834 240 D CB -0.163 40.740 40.800 0.172 0.000 0.955 240 D HN 0.358 nan 8.370 nan 0.000 0.465 241 S N 0.679 116.527 115.700 0.246 0.000 2.356 241 S HA -0.146 4.323 4.470 -0.001 0.000 0.223 241 S C 1.988 176.752 174.600 0.273 0.000 1.032 241 S CA 0.317 58.717 58.200 0.333 0.000 1.005 241 S CB -0.156 63.268 63.200 0.374 0.000 0.867 241 S HN 0.184 nan 8.310 nan 0.000 0.449 242 I N 2.015 122.687 120.570 0.171 0.000 2.700 242 I HA -0.138 4.032 4.170 -0.001 0.000 0.261 242 I C 1.893 177.953 176.117 -0.094 0.000 1.219 242 I CA 1.018 62.363 61.300 0.074 0.000 1.463 242 I CB -0.209 37.849 38.000 0.096 0.000 1.092 242 I HN 0.120 nan 8.210 nan 0.000 0.452 243 Q N -0.018 119.692 119.800 -0.151 0.000 2.291 243 Q HA -0.089 4.251 4.340 -0.001 0.000 0.205 243 Q C 2.268 178.058 176.000 -0.350 0.000 0.970 243 Q CA 1.412 57.045 55.803 -0.282 0.000 0.876 243 Q CB -0.316 28.192 28.738 -0.383 0.000 0.935 243 Q HN 0.556 nan 8.270 nan 0.000 0.455 244 I N 1.593 121.968 120.570 -0.326 0.000 2.163 244 I HA -0.208 3.962 4.170 -0.001 0.000 0.240 244 I C -0.600 175.242 176.117 -0.457 0.000 1.081 244 I CA 1.215 62.292 61.300 -0.371 0.000 1.353 244 I CB -1.380 36.410 38.000 -0.349 0.000 1.054 244 I HN 0.128 nan 8.210 nan 0.000 0.407 245 P HA -0.148 nan 4.420 nan 0.000 0.222 245 P C 1.532 178.704 177.300 -0.213 0.000 1.153 245 P CA 1.293 64.082 63.100 -0.518 0.000 0.798 245 P CB -0.231 31.026 31.700 -0.739 0.000 0.796 246 R N 0.398 120.783 120.500 -0.192 0.000 2.096 246 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 246 R C 2.443 178.657 176.300 -0.143 0.000 1.127 246 R CA 1.243 57.271 56.100 -0.120 0.000 0.968 246 R CB -0.534 29.687 30.300 -0.130 0.000 0.861 246 R HN 0.099 nan 8.270 nan 0.000 0.440 247 Q N 0.795 120.477 119.800 -0.197 0.000 2.226 247 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 247 Q C 1.639 177.538 176.000 -0.169 0.000 0.975 247 Q CA 1.069 56.754 55.803 -0.198 0.000 0.866 247 Q CB 0.042 28.643 28.738 -0.229 0.000 0.915 247 Q HN 0.424 nan 8.270 nan 0.000 0.440 248 L N -0.652 120.497 121.223 -0.124 0.000 2.612 248 L HA 0.140 4.479 4.340 -0.001 0.000 0.230 248 L C 1.214 178.051 176.870 -0.055 0.000 1.140 248 L CA 0.481 55.270 54.840 -0.085 0.000 0.896 248 L CB -0.169 41.861 42.059 -0.047 0.000 1.065 248 L HN 0.355 nan 8.230 nan 0.000 0.447 249 G N 0.187 108.952 108.800 -0.058 0.000 2.148 249 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.254 249 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.254 249 G C 0.550 175.454 174.900 0.008 0.000 0.981 249 G CA 0.115 45.198 45.100 -0.029 0.000 0.670 249 G HN 0.445 nan 8.290 nan 0.000 0.528 250 E N -0.431 119.794 120.200 0.042 0.000 2.496 250 E HA 0.255 4.605 4.350 -0.001 0.000 0.200 250 E C 1.890 178.600 176.600 0.184 0.000 1.016 250 E CA 0.137 56.605 56.400 0.113 0.000 0.962 250 E CB 0.807 30.645 29.700 0.229 0.000 1.071 250 E HN 0.356 nan 8.360 nan 0.000 0.457 251 V N 0.945 120.936 119.914 0.127 0.000 2.759 251 V HA -0.182 3.937 4.120 -0.001 0.000 0.256 251 V C 2.128 178.295 176.094 0.121 0.000 1.080 251 V CA 1.827 64.233 62.300 0.177 0.000 1.101 251 V CB -0.211 31.661 31.823 0.083 0.000 0.698 251 V HN 0.312 nan 8.190 nan 0.000 0.477 252 A N -0.876 121.964 122.820 0.034 0.000 1.972 252 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 252 A C 2.320 179.850 177.584 -0.090 0.000 1.169 252 A CA 2.081 54.111 52.037 -0.011 0.000 0.635 252 A CB -0.490 18.499 19.000 -0.019 0.000 0.810 252 A HN 0.564 nan 8.150 nan 0.000 0.446 253 S N -1.250 114.302 115.700 -0.247 0.000 2.603 253 S HA 0.159 4.629 4.470 -0.001 0.000 0.220 253 S C 0.329 174.479 174.600 -0.750 0.000 0.967 253 S CA 0.230 58.130 58.200 -0.501 0.000 0.920 253 S CB -0.327 62.468 63.200 -0.675 0.000 0.773 253 S HN 0.579 nan 8.310 nan 0.000 0.529 254 F N 0.594 120.595 119.950 0.085 0.000 2.708 254 F HA 0.421 4.947 4.527 -0.001 0.000 0.300 254 F C 1.562 177.422 175.800 0.100 0.000 1.118 254 F CA -0.196 57.874 58.000 0.115 0.000 1.307 254 F CB 0.399 39.506 39.000 0.178 0.000 0.986 254 F HN 0.206 nan 8.300 nan 0.000 0.522 255 G N -0.154 108.724 108.800 0.130 0.000 2.176 255 G HA2 0.096 4.055 3.960 -0.001 0.000 0.232 255 G HA3 0.096 4.055 3.960 -0.001 0.000 0.232 255 G C 0.636 175.601 174.900 0.108 0.000 0.986 255 G CA -0.135 45.035 45.100 0.116 0.000 0.643 255 G HN 1.209 nan 8.290 nan 0.000 0.522 256 G N -1.347 107.522 108.800 0.115 0.000 2.712 256 G HA2 0.206 4.165 3.960 -0.001 0.000 0.683 256 G HA3 0.206 4.165 3.960 -0.001 0.000 0.683 256 G C 0.730 175.693 174.900 0.105 0.000 1.320 256 G CA 0.369 45.525 45.100 0.092 0.000 0.847 256 G HN 1.330 nan 8.290 nan 0.000 0.553 257 S N 0.073 115.822 115.700 0.081 0.000 2.474 257 S HA -0.019 4.450 4.470 -0.001 0.000 0.235 257 S C 1.128 175.795 174.600 0.112 0.000 0.997 257 S CA 1.045 59.292 58.200 0.078 0.000 0.949 257 S CB -0.159 63.075 63.200 0.057 0.000 0.766 257 S HN 0.746 nan 8.310 nan 0.000 0.517 258 N N 1.799 120.565 118.700 0.111 0.000 2.420 258 N HA 0.140 4.879 4.740 -0.001 0.000 0.249 258 N C 0.156 175.749 175.510 0.138 0.000 1.033 258 N CA -0.435 52.688 53.050 0.122 0.000 0.944 258 N CB 0.703 39.243 38.487 0.089 0.000 1.113 258 N HN 0.095 nan 8.380 nan 0.000 0.502 259 I N 0.950 121.620 120.570 0.167 0.000 3.812 259 I HA 0.309 4.478 4.170 -0.001 0.000 0.320 259 I C 1.387 177.598 176.117 0.156 0.000 1.276 259 I CA 0.183 61.590 61.300 0.179 0.000 1.164 259 I CB -0.300 37.830 38.000 0.215 0.000 1.009 259 I HN 0.284 nan 8.210 nan 0.000 0.431 260 E N 2.238 122.508 120.200 0.117 0.000 2.118 260 E HA -0.104 4.245 4.350 -0.001 0.000 0.195 260 E C -0.359 176.295 176.600 0.091 0.000 0.992 260 E CA 1.533 57.984 56.400 0.086 0.000 0.804 260 E CB -1.472 28.262 29.700 0.057 0.000 0.741 260 E HN 0.366 nan 8.360 nan 0.000 0.458 261 P HA -0.051 nan 4.420 nan 0.000 0.217 261 P C 1.229 178.614 177.300 0.141 0.000 1.150 261 P CA 1.421 64.584 63.100 0.105 0.000 0.832 261 P CB 0.076 31.837 31.700 0.102 0.000 0.787 262 S N -0.925 114.885 115.700 0.183 0.000 2.383 262 S HA -0.089 4.381 4.470 -0.001 0.000 0.227 262 S C 1.965 176.686 174.600 0.203 0.000 1.026 262 S CA 0.998 59.360 58.200 0.270 0.000 0.981 262 S CB -1.112 62.292 63.200 0.339 0.000 0.818 262 S HN -0.048 nan 8.310 nan 0.000 0.472 263 V N 2.220 122.227 119.914 0.156 0.000 2.261 263 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 263 V C 2.486 178.657 176.094 0.128 0.000 1.047 263 V CA 1.693 64.067 62.300 0.124 0.000 1.015 263 V CB -0.627 31.256 31.823 0.100 0.000 0.642 263 V HN 0.390 nan 8.190 nan 0.000 0.446 264 R N -0.070 120.486 120.500 0.093 0.000 2.083 264 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 264 R C 2.689 179.045 176.300 0.093 0.000 1.137 264 R CA 1.800 57.955 56.100 0.091 0.000 0.951 264 R CB -0.726 29.613 30.300 0.065 0.000 0.851 264 R HN 0.512 nan 8.270 nan 0.000 0.434 265 S N 0.325 116.075 115.700 0.083 0.000 2.370 265 S HA -0.221 4.249 4.470 -0.001 0.000 0.226 265 S C 2.230 176.781 174.600 -0.082 0.000 1.033 265 S CA 1.560 59.812 58.200 0.086 0.000 1.011 265 S CB -0.453 62.864 63.200 0.194 0.000 0.852 265 S HN 0.579 nan 8.310 nan 0.000 0.457 266 C N 0.458 119.464 119.300 -0.489 0.000 2.429 266 C HA -0.007 4.452 4.460 -0.001 0.000 0.277 266 C C 2.261 176.953 174.990 -0.496 0.000 1.262 266 C CA 0.947 59.255 59.018 -1.183 0.000 1.733 266 C CB -2.044 24.576 27.740 -1.866 0.000 2.010 266 C HN 0.671 nan 8.230 nan 0.000 0.483 267 F N 1.080 120.891 119.950 -0.233 0.000 2.234 267 F HA -0.079 4.446 4.527 -0.002 0.000 0.299 267 F C 2.647 178.427 175.800 -0.032 0.000 1.087 267 F CA 1.841 59.786 58.000 -0.090 0.000 1.340 267 F CB -0.605 38.358 39.000 -0.062 0.000 1.031 267 F HN 0.350 nan 8.300 nan 0.000 0.500 268 Q N -0.806 119.064 119.800 0.117 0.000 2.084 268 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 268 Q C 2.164 178.222 176.000 0.097 0.000 0.978 268 Q CA 1.894 57.755 55.803 0.097 0.000 0.844 268 Q CB -0.554 28.244 28.738 0.101 0.000 0.898 268 Q HN 0.485 nan 8.270 nan 0.000 0.426 269 F N 0.936 120.841 119.950 -0.075 0.000 2.171 269 F HA -0.108 4.420 4.527 0.001 0.000 0.300 269 F C 1.750 177.498 175.800 -0.086 0.000 1.090 269 F CA 1.281 59.245 58.000 -0.061 0.000 1.293 269 F CB -0.138 38.828 39.000 -0.056 0.000 1.013 269 F HN -0.045 nan 8.300 nan 0.000 0.486 270 A N 0.222 122.986 122.820 -0.093 0.000 2.276 270 A HA 0.033 4.352 4.320 -0.001 0.000 0.212 270 A C 1.050 178.563 177.584 -0.117 0.000 1.230 270 A CA 0.641 52.560 52.037 -0.197 0.000 0.844 270 A CB -1.312 17.549 19.000 -0.231 0.000 0.860 270 A HN 0.701 nan 8.150 nan 0.000 0.486 271 N N -0.331 118.324 118.700 -0.075 0.000 2.776 271 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 271 N C -0.372 175.148 175.510 0.018 0.000 1.111 271 N CA 0.628 53.658 53.050 -0.033 0.000 0.711 271 N CB -1.411 37.042 38.487 -0.056 0.000 1.065 271 N HN 0.724 nan 8.380 nan 0.000 0.556 272 N N -1.352 117.386 118.700 0.063 0.000 2.725 272 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 272 N C -1.025 174.558 175.510 0.122 0.000 1.103 272 N CA 1.091 54.206 53.050 0.109 0.000 0.707 272 N CB -0.209 38.317 38.487 0.065 0.000 1.043 272 N HN 0.375 nan 8.380 nan 0.000 0.553 273 K N 0.344 120.825 120.400 0.135 0.000 2.202 273 K HA 0.176 4.496 4.320 -0.001 0.000 0.264 273 K C -1.198 175.547 176.600 0.241 0.000 1.010 273 K CA -1.618 54.751 56.287 0.137 0.000 0.940 273 K CB 0.286 32.844 32.500 0.097 0.000 0.983 273 K HN -0.060 nan 8.250 nan 0.000 0.475 274 P HA -0.131 nan 4.420 nan 0.000 0.219 274 P C -0.314 177.141 177.300 0.258 0.000 1.150 274 P CA 1.247 64.430 63.100 0.139 0.000 0.814 274 P CB 0.383 32.116 31.700 0.055 0.000 0.787 275 E N -0.306 120.087 120.200 0.322 0.000 2.413 275 E HA 0.554 4.903 4.350 -0.001 0.000 0.277 275 E C -0.649 176.184 176.600 0.389 0.000 0.958 275 E CA -1.182 55.481 56.400 0.439 0.000 0.779 275 E CB 1.942 31.856 29.700 0.357 0.000 1.278 275 E HN 0.012 nan 8.360 nan 0.000 0.456 276 I N -2.054 118.717 120.570 0.334 0.000 2.957 276 I HA 0.640 4.809 4.170 -0.001 0.000 0.310 276 I C -0.473 175.729 176.117 0.142 0.000 1.063 276 I CA -1.051 60.338 61.300 0.149 0.000 1.033 276 I CB 2.171 40.124 38.000 -0.078 0.000 1.230 276 I HN 0.532 nan 8.210 nan 0.000 0.447 277 E N 1.259 121.409 120.200 -0.082 0.000 2.303 277 E HA 0.568 4.917 4.350 -0.001 0.000 0.254 277 E C 0.695 176.991 176.600 -0.507 0.000 0.979 277 E CA -0.642 55.592 56.400 -0.278 0.000 0.843 277 E CB 1.851 31.290 29.700 -0.435 0.000 1.245 277 E HN 0.741 nan 8.360 nan 0.000 0.413 278 A N 0.731 123.144 122.820 -0.678 0.000 1.933 278 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 278 A C 2.063 179.397 177.584 -0.415 0.000 1.175 278 A CA 2.121 53.585 52.037 -0.955 0.000 0.628 278 A CB -0.862 17.847 19.000 -0.486 0.000 0.814 278 A HN 0.598 nan 8.150 nan 0.000 0.444 279 A N -0.442 122.235 122.820 -0.238 0.000 1.933 279 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 279 A C 2.131 179.670 177.584 -0.075 0.000 1.175 279 A CA 1.551 53.516 52.037 -0.119 0.000 0.628 279 A CB -0.483 18.464 19.000 -0.087 0.000 0.814 279 A HN 0.500 nan 8.150 nan 0.000 0.444 280 L N -1.484 119.689 121.223 -0.083 0.000 2.056 280 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 280 L C 2.282 179.209 176.870 0.096 0.000 1.078 280 L CA 2.184 57.028 54.840 0.008 0.000 0.749 280 L CB -0.988 41.049 42.059 -0.038 0.000 0.901 280 L HN 0.466 nan 8.230 nan 0.000 0.433 281 F N 0.689 120.528 119.950 -0.184 0.000 2.134 281 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 281 F C 2.327 178.076 175.800 -0.085 0.000 1.097 281 F CA 1.602 59.528 58.000 -0.122 0.000 1.264 281 F CB -0.301 38.479 39.000 -0.366 0.000 1.001 281 F HN 0.005 nan 8.300 nan 0.000 0.479 282 L N -0.199 120.944 121.223 -0.133 0.000 2.083 282 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 282 L C 2.088 178.864 176.870 -0.157 0.000 1.083 282 L CA 1.455 56.186 54.840 -0.182 0.000 0.752 282 L CB -0.795 41.242 42.059 -0.037 0.000 0.899 282 L HN 0.066 nan 8.230 nan 0.000 0.433 283 D N -0.959 119.426 120.400 -0.025 0.000 2.144 283 D HA -0.229 4.411 4.640 -0.001 0.000 0.199 283 D C 1.678 178.007 176.300 0.047 0.000 0.984 283 D CA 0.927 54.976 54.000 0.082 0.000 0.834 283 D CB -0.182 40.745 40.800 0.212 0.000 0.955 283 D HN 0.379 nan 8.370 nan 0.000 0.465 284 W N 0.817 121.956 121.300 -0.269 0.000 2.388 284 W HA -0.090 4.569 4.660 -0.000 0.000 0.294 284 W C 1.796 177.935 176.519 -0.633 0.000 1.212 284 W CA 0.951 57.845 57.345 -0.753 0.000 1.271 284 W CB -0.198 28.878 29.460 -0.641 0.000 1.126 284 W HN -0.167 nan 8.180 nan 0.000 0.535 285 M N 0.481 119.634 119.600 -0.745 0.000 2.374 285 M HA -0.095 4.385 4.480 -0.001 0.000 0.264 285 M C 1.932 177.895 176.300 -0.560 0.000 1.067 285 M CA 1.354 56.096 55.300 -0.930 0.000 1.103 285 M CB -1.439 30.401 32.600 -1.266 0.000 1.402 285 M HN 0.004 nan 8.290 nan 0.000 0.444 286 R N 0.833 121.115 120.500 -0.364 0.000 2.189 286 R HA 0.009 4.348 4.340 -0.001 0.000 0.223 286 R C 1.638 177.788 176.300 -0.250 0.000 1.092 286 R CA 0.942 56.910 56.100 -0.219 0.000 0.989 286 R CB -0.548 29.681 30.300 -0.118 0.000 0.876 286 R HN 0.386 nan 8.270 nan 0.000 0.457 287 L N 1.123 122.128 121.223 -0.364 0.000 2.599 287 L HA 0.104 4.444 4.340 -0.001 0.000 0.230 287 L C -0.332 176.313 176.870 -0.375 0.000 1.141 287 L CA 0.235 54.872 54.840 -0.337 0.000 0.877 287 L CB -0.538 41.288 42.059 -0.389 0.000 1.009 287 L HN 0.294 nan 8.230 nan 0.000 0.447 288 E N -0.871 119.063 120.200 -0.444 0.000 2.273 288 E HA -0.173 4.176 4.350 -0.001 0.000 0.177 288 E C -2.157 174.193 176.600 -0.415 0.000 1.511 288 E CA -0.504 55.653 56.400 -0.404 0.000 0.675 288 E CB -1.445 28.105 29.700 -0.250 0.000 1.094 288 E HN 0.281 nan 8.360 nan 0.000 0.348 289 P HA -0.099 nan 4.420 nan 0.000 0.266 289 P C 0.680 177.835 177.300 -0.241 0.000 1.195 289 P CA 0.125 62.903 63.100 -0.537 0.000 0.768 289 P CB 0.740 31.808 31.700 -1.052 0.000 0.838 290 Q N 2.667 122.430 119.800 -0.061 0.000 2.181 290 Q HA -0.195 4.144 4.340 -0.001 0.000 0.205 290 Q C 1.839 177.978 176.000 0.233 0.000 0.980 290 Q CA 2.351 58.210 55.803 0.093 0.000 0.862 290 Q CB -0.813 27.985 28.738 0.099 0.000 0.905 290 Q HN 0.574 nan 8.270 nan 0.000 0.429 291 S N -1.491 114.307 115.700 0.163 0.000 2.447 291 S HA -0.079 4.390 4.470 -0.001 0.000 0.233 291 S C 1.443 176.157 174.600 0.190 0.000 1.006 291 S CA 1.191 59.537 58.200 0.243 0.000 0.957 291 S CB 0.012 63.350 63.200 0.229 0.000 0.773 291 S HN 0.363 nan 8.310 nan 0.000 0.507 292 M N 0.301 119.861 119.600 -0.067 0.000 2.289 292 M HA 0.344 4.824 4.480 -0.001 0.000 0.335 292 M C 1.650 177.531 176.300 -0.698 0.000 0.961 292 M CA 0.060 55.102 55.300 -0.429 0.000 1.018 292 M CB 0.093 32.449 32.600 -0.407 0.000 1.678 292 M HN 0.300 nan 8.290 nan 0.000 0.589 293 V N 2.421 122.155 119.914 -0.299 0.000 2.568 293 V HA -0.199 3.921 4.120 -0.001 0.000 0.253 293 V C 2.116 178.086 176.094 -0.206 0.000 1.072 293 V CA 2.040 64.214 62.300 -0.211 0.000 1.084 293 V CB -0.506 31.308 31.823 -0.016 0.000 0.676 293 V HN 0.689 nan 8.190 nan 0.000 0.469 294 W N -0.933 120.277 121.300 -0.150 0.000 2.331 294 W HA -0.215 4.445 4.660 -0.000 0.000 0.291 294 W C 2.025 178.472 176.519 -0.120 0.000 1.214 294 W CA 1.099 58.334 57.345 -0.184 0.000 1.228 294 W CB -1.321 27.878 29.460 -0.435 0.000 1.135 294 W HN 0.279 nan 8.180 nan 0.000 0.537 295 L N 2.247 122.975 121.223 -0.825 0.000 2.005 295 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 295 L C 0.211 176.922 176.870 -0.266 0.000 1.072 295 L CA 1.814 56.314 54.840 -0.567 0.000 0.744 295 L CB -1.895 39.630 42.059 -0.890 0.000 0.895 295 L HN -0.223 nan 8.230 nan 0.000 0.433 296 P HA -0.140 nan 4.420 nan 0.000 0.216 296 P C 1.845 179.068 177.300 -0.128 0.000 1.150 296 P CA 1.396 64.358 63.100 -0.230 0.000 0.837 296 P CB -0.082 31.499 31.700 -0.199 0.000 0.786 297 V N 0.062 119.885 119.914 -0.152 0.000 2.515 297 V HA -0.195 3.925 4.120 -0.001 0.000 0.250 297 V C 2.624 178.674 176.094 -0.074 0.000 1.058 297 V CA 1.367 63.550 62.300 -0.195 0.000 1.064 297 V CB -1.355 30.266 31.823 -0.337 0.000 0.675 297 V HN 0.034 nan 8.190 nan 0.000 0.461 298 L N -0.185 121.059 121.223 0.034 0.000 2.083 298 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 298 L C 2.398 179.307 176.870 0.065 0.000 1.083 298 L CA 2.044 56.935 54.840 0.084 0.000 0.752 298 L CB -0.995 41.167 42.059 0.170 0.000 0.899 298 L HN 0.398 nan 8.230 nan 0.000 0.433 299 H N -0.485 118.542 119.070 -0.071 0.000 2.389 299 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 299 H C 2.209 177.508 175.328 -0.049 0.000 1.081 299 H CA 1.423 57.428 56.048 -0.071 0.000 1.345 299 H CB 0.229 29.931 29.762 -0.100 0.000 1.393 299 H HN 0.398 nan 8.280 nan 0.000 0.520 300 R N 0.317 120.854 120.500 0.062 0.000 2.092 300 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 300 R C 2.442 178.771 176.300 0.049 0.000 1.119 300 R CA 0.764 56.888 56.100 0.040 0.000 0.970 300 R CB -0.251 30.062 30.300 0.022 0.000 0.864 300 R HN 0.087 nan 8.270 nan 0.000 0.440 301 V N 1.318 121.254 119.914 0.037 0.000 2.255 301 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 301 V C 2.527 178.630 176.094 0.015 0.000 1.051 301 V CA 2.134 64.464 62.300 0.051 0.000 1.018 301 V CB -0.742 31.112 31.823 0.052 0.000 0.641 301 V HN 0.395 nan 8.190 nan 0.000 0.445 302 A N -0.262 122.542 122.820 -0.027 0.000 1.933 302 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 302 A C 2.374 179.933 177.584 -0.041 0.000 1.175 302 A CA 1.999 54.000 52.037 -0.061 0.000 0.628 302 A CB -0.749 18.168 19.000 -0.138 0.000 0.814 302 A HN 0.594 nan 8.150 nan 0.000 0.444 303 A N -0.311 122.495 122.820 -0.023 0.000 1.969 303 A HA 0.228 4.547 4.320 -0.001 0.000 0.218 303 A C 2.343 179.931 177.584 0.007 0.000 1.169 303 A CA 1.732 53.765 52.037 -0.006 0.000 0.635 303 A CB -0.736 18.272 19.000 0.013 0.000 0.810 303 A HN 1.030 nan 8.150 nan 0.000 0.445 304 A N -2.429 120.403 122.820 0.020 0.000 2.119 304 A HA 0.243 4.563 4.320 -0.001 0.000 0.217 304 A C 1.285 178.879 177.584 0.017 0.000 1.153 304 A CA 2.006 54.061 52.037 0.030 0.000 0.692 304 A CB -0.139 18.894 19.000 0.054 0.000 0.799 304 A HN 0.477 nan 8.150 nan 0.000 0.458 305 E N -3.796 116.407 120.200 0.005 0.000 2.926 305 E HA -0.082 4.268 4.350 -0.001 0.000 0.177 305 E C 0.650 177.241 176.600 -0.014 0.000 0.574 305 E CA 0.960 57.356 56.400 -0.006 0.000 2.516 305 E CB -1.341 28.358 29.700 -0.003 0.000 2.782 305 E HN 0.297 nan 8.360 nan 0.000 0.716 306 T N 0.000 114.551 114.554 -0.005 0.000 3.816 306 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 306 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 306 T CB 0.000 68.869 68.868 0.001 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658