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 2biv_1_A DATA FIRST_RESID 32 DATA SEQUENCE DFHWEEYLKE TGSISAPSEC FRQSQIPPVN DFKVGMKLEA RDPRNATSVC DATA SEQUENCE IATVIGITGA RLRLRLDGSD NRNDFWRLVD SPDIQPVGTC EKEGDLLQPP DATA SEQUENCE LGYQMNTSSW PMFLLKTLNG SEMASATLFK KEPPKPPLNN FKVGMKLEAI DATA SEQUENCE DKKNPYLICP ATIGDVKGDE VHITFDGWSG AFDYWCKYDS RDIFPAGWCR DATA SEQUENCE LTGDVLQPPG TS 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.154 176.300 -0.243 0.000 2.045 32 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 32 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 33 F N 2.481 122.148 119.950 -0.472 0.000 2.396 33 F HA 0.448 4.975 4.527 -0.000 0.000 0.343 33 F C -0.310 175.034 175.800 -0.759 0.000 1.104 33 F CA 0.215 57.908 58.000 -0.511 0.000 1.161 33 F CB 0.599 39.317 39.000 -0.471 0.000 1.146 33 F HN 0.183 nan 8.300 nan 0.000 0.522 34 H N 5.767 124.253 119.070 -0.973 0.000 3.096 34 H HA 0.037 4.593 4.556 -0.000 0.000 0.335 34 H C -0.043 174.842 175.328 -0.738 0.000 0.990 34 H CA -0.966 54.727 56.048 -0.592 0.000 1.393 34 H CB 0.545 30.156 29.762 -0.251 0.000 1.742 34 H HN 0.909 nan 8.280 nan 0.000 0.501 35 W N 2.216 123.307 121.300 -0.350 0.000 2.318 35 W HA -0.203 4.457 4.660 -0.000 0.000 0.313 35 W C 2.433 178.943 176.519 -0.015 0.000 1.221 35 W CA 1.716 58.998 57.345 -0.106 0.000 1.266 35 W CB 0.237 29.762 29.460 0.109 0.000 1.150 35 W HN 0.697 nan 8.180 nan 0.000 0.496 36 E N 0.545 120.890 120.200 0.240 0.000 2.097 36 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 36 E C 1.766 178.420 176.600 0.090 0.000 1.000 36 E CA 1.964 58.449 56.400 0.143 0.000 0.804 36 E CB -0.150 29.598 29.700 0.080 0.000 0.740 36 E HN 0.421 nan 8.360 nan 0.000 0.454 37 E N -0.759 119.467 120.200 0.043 0.000 2.076 37 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 37 E C 1.925 178.548 176.600 0.040 0.000 0.979 37 E CA 0.838 57.248 56.400 0.017 0.000 0.807 37 E CB -0.250 29.447 29.700 -0.005 0.000 0.761 37 E HN 0.338 nan 8.360 nan 0.000 0.454 38 Y N 1.730 121.939 120.300 -0.151 0.000 2.224 38 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 38 Y C 1.908 177.857 175.900 0.082 0.000 1.146 38 Y CA 1.217 59.263 58.100 -0.090 0.000 1.182 38 Y CB -0.157 38.148 38.460 -0.258 0.000 0.983 38 Y HN -0.054 nan 8.280 nan 0.000 0.524 39 L N 0.075 121.397 121.223 0.164 0.000 2.083 39 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 39 L C 2.575 179.440 176.870 -0.009 0.000 1.083 39 L CA 1.865 56.764 54.840 0.098 0.000 0.752 39 L CB -0.514 41.661 42.059 0.194 0.000 0.899 39 L HN 0.142 nan 8.230 nan 0.000 0.433 40 K N 0.319 120.722 120.400 0.004 0.000 2.103 40 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 40 K C 2.077 178.650 176.600 -0.046 0.000 1.052 40 K CA 1.246 57.525 56.287 -0.013 0.000 0.945 40 K CB 0.063 32.563 32.500 0.001 0.000 0.722 40 K HN 0.247 nan 8.250 nan 0.000 0.443 41 E N -0.036 120.122 120.200 -0.070 0.000 2.077 41 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 41 E C 1.300 177.818 176.600 -0.137 0.000 0.989 41 E CA 1.774 58.123 56.400 -0.085 0.000 0.800 41 E CB 0.060 29.724 29.700 -0.060 0.000 0.746 41 E HN 0.459 nan 8.360 nan 0.000 0.452 42 T N -3.170 111.236 114.554 -0.248 0.000 3.081 42 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 42 T C 1.186 175.813 174.700 -0.122 0.000 1.100 42 T CA 0.373 62.332 62.100 -0.234 0.000 1.038 42 T CB 0.414 69.027 68.868 -0.425 0.000 0.962 42 T HN 0.297 nan 8.240 nan 0.000 0.516 43 G N 1.715 110.463 108.800 -0.087 0.000 2.350 43 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.298 43 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.298 43 G C 0.052 174.935 174.900 -0.027 0.000 1.037 43 G CA 0.327 45.401 45.100 -0.043 0.000 1.074 43 G HN 1.343 nan 8.290 nan 0.000 0.511 44 S N -1.095 114.594 115.700 -0.018 0.000 2.720 44 S HA 0.870 5.340 4.470 -0.000 0.000 0.287 44 S C -0.159 174.465 174.600 0.039 0.000 1.168 44 S CA -0.543 57.664 58.200 0.012 0.000 0.832 44 S CB 2.560 65.773 63.200 0.021 0.000 1.166 44 S HN 1.617 nan 8.310 nan 0.000 0.493 45 I N -0.924 119.673 120.570 0.046 0.000 2.892 45 I HA 0.798 4.968 4.170 -0.000 0.000 0.306 45 I C -0.405 175.735 176.117 0.039 0.000 1.078 45 I CA -0.995 60.330 61.300 0.042 0.000 1.032 45 I CB 2.330 40.345 38.000 0.026 0.000 1.229 45 I HN 0.776 nan 8.210 nan 0.000 0.435 46 S N 2.900 118.600 115.700 -0.000 0.000 2.585 46 S HA 0.765 5.235 4.470 -0.000 0.000 0.277 46 S C 0.198 174.813 174.600 0.024 0.000 1.241 46 S CA -0.621 57.544 58.200 -0.058 0.000 1.041 46 S CB 1.516 64.573 63.200 -0.237 0.000 0.987 46 S HN 1.061 nan 8.310 nan 0.000 0.512 47 A N 3.229 126.119 122.820 0.116 0.000 2.511 47 A HA 0.494 4.814 4.320 -0.000 0.000 0.242 47 A C -2.304 175.392 177.584 0.187 0.000 1.069 47 A CA -1.166 50.976 52.037 0.174 0.000 0.763 47 A CB -0.971 18.241 19.000 0.354 0.000 1.001 47 A HN 0.692 nan 8.150 nan 0.000 0.498 48 P HA 0.035 nan 4.420 nan 0.000 0.267 48 P C 1.065 178.478 177.300 0.187 0.000 1.200 48 P CA 0.481 63.621 63.100 0.067 0.000 0.772 48 P CB 0.743 32.435 31.700 -0.013 0.000 0.855 49 S N 1.223 117.027 115.700 0.173 0.000 2.419 49 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 49 S C 1.299 176.055 174.600 0.261 0.000 1.019 49 S CA 1.285 59.629 58.200 0.240 0.000 0.982 49 S CB -0.875 62.398 63.200 0.122 0.000 0.789 49 S HN 0.388 nan 8.310 nan 0.000 0.490 50 E N 0.578 120.844 120.200 0.110 0.000 2.401 50 E HA 0.027 4.377 4.350 -0.000 0.000 0.199 50 E C 1.780 178.357 176.600 -0.038 0.000 1.023 50 E CA 0.769 57.195 56.400 0.044 0.000 0.859 50 E CB -0.823 28.874 29.700 -0.005 0.000 0.780 50 E HN 0.665 nan 8.360 nan 0.000 0.523 51 C N 0.171 119.367 119.300 -0.172 0.000 2.468 51 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 51 C C 0.555 175.258 174.990 -0.480 0.000 1.400 51 C CA -0.209 58.416 59.018 -0.656 0.000 1.770 51 C CB -0.928 25.850 27.740 -1.604 0.000 1.905 51 C HN 0.140 nan 8.230 nan 0.000 0.519 52 F N -0.050 119.868 119.950 -0.054 0.000 2.399 52 F HA 0.395 4.922 4.527 -0.000 0.000 0.328 52 F C 0.798 176.615 175.800 0.029 0.000 1.084 52 F CA -0.938 57.105 58.000 0.072 0.000 1.053 52 F CB 0.366 39.394 39.000 0.047 0.000 1.209 52 F HN -0.215 nan 8.300 nan 0.000 0.502 53 R N 2.211 122.825 120.500 0.191 0.000 3.657 53 R HA 0.235 4.575 4.340 -0.000 0.000 0.220 53 R C -1.119 175.208 176.300 0.044 0.000 1.548 53 R CA -0.097 56.051 56.100 0.080 0.000 1.465 53 R CB -0.406 29.890 30.300 -0.006 0.000 1.330 53 R HN 0.559 nan 8.270 nan 0.000 0.707 54 Q N 0.544 120.399 119.800 0.092 0.000 2.340 54 Q HA 0.233 4.573 4.340 -0.000 0.000 0.276 54 Q C -0.924 175.195 176.000 0.198 0.000 1.048 54 Q CA -0.695 55.147 55.803 0.065 0.000 0.832 54 Q CB 2.369 31.021 28.738 -0.144 0.000 1.373 54 Q HN 0.302 nan 8.270 nan 0.000 0.409 55 S N 2.157 118.024 115.700 0.280 0.000 2.549 55 S HA 0.005 4.475 4.470 -0.000 0.000 0.283 55 S C 1.322 176.079 174.600 0.260 0.000 1.320 55 S CA -0.299 58.047 58.200 0.244 0.000 1.058 55 S CB 0.644 63.978 63.200 0.223 0.000 0.882 55 S HN 0.398 nan 8.310 nan 0.000 0.498 56 Q N 1.351 121.253 119.800 0.171 0.000 2.112 56 Q HA -0.062 4.278 4.340 -0.000 0.000 0.206 56 Q C 0.341 176.408 176.000 0.113 0.000 0.987 56 Q CA 1.319 57.204 55.803 0.137 0.000 0.858 56 Q CB -0.144 28.650 28.738 0.093 0.000 0.905 56 Q HN 0.660 nan 8.270 nan 0.000 0.420 57 I N 2.434 123.060 120.570 0.092 0.000 2.330 57 I HA 0.198 4.367 4.170 -0.000 0.000 0.286 57 I C -2.203 173.939 176.117 0.041 0.000 1.025 57 I CA -2.179 59.145 61.300 0.039 0.000 1.197 57 I CB 1.422 39.439 38.000 0.028 0.000 1.358 57 I HN -0.152 nan 8.210 nan 0.000 0.467 58 P HA 0.026 nan 4.420 nan 0.000 0.265 58 P C -2.287 174.985 177.300 -0.047 0.000 1.187 58 P CA -0.558 62.442 63.100 -0.167 0.000 0.766 58 P CB -0.227 31.042 31.700 -0.718 0.000 0.820 59 P HA 0.026 nan 4.420 nan 0.000 0.275 59 P C -0.621 176.696 177.300 0.028 0.000 1.228 59 P CA -0.077 63.073 63.100 0.084 0.000 0.786 59 P CB 0.480 32.279 31.700 0.166 0.000 0.927 60 V N -0.276 119.654 119.914 0.026 0.000 2.607 60 V HA 0.418 4.538 4.120 -0.000 0.000 0.289 60 V C 0.260 176.382 176.094 0.046 0.000 1.053 60 V CA -0.738 61.566 62.300 0.008 0.000 0.996 60 V CB 0.787 32.608 31.823 -0.004 0.000 0.995 60 V HN 0.503 nan 8.190 nan 0.000 0.476 61 N N 2.865 121.593 118.700 0.048 0.000 2.485 61 N HA 0.308 5.047 4.740 -0.000 0.000 0.243 61 N C -0.134 175.424 175.510 0.081 0.000 0.987 61 N CA -0.331 52.786 53.050 0.111 0.000 0.940 61 N CB 1.198 39.743 38.487 0.097 0.000 1.122 61 N HN 0.795 nan 8.380 nan 0.000 0.509 62 D N 2.509 122.934 120.400 0.043 0.000 2.398 62 D HA 0.051 4.691 4.640 -0.000 0.000 0.210 62 D C 0.102 176.345 176.300 -0.094 0.000 1.094 62 D CA 0.007 53.973 54.000 -0.056 0.000 0.839 62 D CB 0.270 40.990 40.800 -0.133 0.000 0.963 62 D HN 0.368 nan 8.370 nan 0.000 0.506 63 F N 1.666 121.564 119.950 -0.087 0.000 2.490 63 F HA 0.127 4.653 4.527 -0.000 0.000 0.336 63 F C 1.327 177.092 175.800 -0.058 0.000 1.178 63 F CA 0.147 58.091 58.000 -0.092 0.000 1.301 63 F CB 0.661 39.584 39.000 -0.128 0.000 1.175 63 F HN -0.484 nan 8.300 nan 0.000 0.593 64 K N 1.083 121.568 120.400 0.143 0.000 2.371 64 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 64 K C -1.082 175.561 176.600 0.071 0.000 0.934 64 K CA -0.895 55.436 56.287 0.074 0.000 0.798 64 K CB 2.157 34.675 32.500 0.029 0.000 1.204 64 K HN 0.263 nan 8.250 nan 0.000 0.427 65 V N 1.584 121.522 119.914 0.039 0.000 2.617 65 V HA 0.143 4.263 4.120 -0.000 0.000 0.304 65 V C 1.518 177.624 176.094 0.019 0.000 1.040 65 V CA 1.914 64.225 62.300 0.017 0.000 1.149 65 V CB 0.251 32.078 31.823 0.006 0.000 0.914 65 V HN 1.103 nan 8.190 nan 0.000 0.487 66 G N 3.825 112.633 108.800 0.013 0.000 2.259 66 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 66 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 66 G C 0.212 175.131 174.900 0.032 0.000 1.001 66 G CA 0.026 45.136 45.100 0.016 0.000 0.627 66 G HN 0.530 nan 8.290 nan 0.000 0.501 67 M N 1.300 120.934 119.600 0.058 0.000 2.248 67 M HA 0.328 4.808 4.480 -0.000 0.000 0.337 67 M C 0.400 176.760 176.300 0.099 0.000 1.121 67 M CA 0.387 55.741 55.300 0.090 0.000 1.155 67 M CB 0.512 33.203 32.600 0.153 0.000 1.514 67 M HN -0.042 nan 8.290 nan 0.000 0.452 68 K N 4.017 124.480 120.400 0.106 0.000 2.123 68 K HA 0.820 5.140 4.320 -0.000 0.000 0.259 68 K C -0.703 176.007 176.600 0.183 0.000 0.960 68 K CA -0.510 55.842 56.287 0.109 0.000 0.872 68 K CB 1.591 34.128 32.500 0.062 0.000 1.079 68 K HN 0.731 nan 8.250 nan 0.000 0.440 69 L N -2.299 119.039 121.223 0.191 0.000 2.933 69 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 69 L C -0.950 176.036 176.870 0.194 0.000 1.071 69 L CA -1.170 53.831 54.840 0.268 0.000 0.938 69 L CB 1.638 43.976 42.059 0.466 0.000 1.534 69 L HN 0.374 nan 8.230 nan 0.000 0.396 70 E N 0.411 120.719 120.200 0.179 0.000 2.204 70 E HA 0.772 5.122 4.350 -0.000 0.000 0.276 70 E C -0.930 175.775 176.600 0.174 0.000 0.974 70 E CA -0.901 55.586 56.400 0.144 0.000 0.815 70 E CB 2.204 31.954 29.700 0.083 0.000 1.119 70 E HN 0.783 nan 8.360 nan 0.000 0.393 71 A N 3.033 125.961 122.820 0.180 0.000 2.520 71 A HA 0.459 4.779 4.320 -0.000 0.000 0.298 71 A C -0.754 176.909 177.584 0.131 0.000 1.051 71 A CA -0.802 51.361 52.037 0.210 0.000 0.690 71 A CB 1.191 20.407 19.000 0.360 0.000 1.281 71 A HN 0.575 nan 8.150 nan 0.000 0.402 72 R N 1.608 122.155 120.500 0.079 0.000 2.442 72 R HA 0.122 4.462 4.340 -0.000 0.000 0.291 72 R C -0.601 175.634 176.300 -0.110 0.000 1.069 72 R CA -0.430 55.667 56.100 -0.004 0.000 1.022 72 R CB 0.579 30.874 30.300 -0.008 0.000 0.976 72 R HN 0.754 nan 8.270 nan 0.000 0.443 73 D N 5.094 125.415 120.400 -0.131 0.000 2.472 73 D HA -0.031 4.608 4.640 -0.000 0.000 0.248 73 D C -1.217 174.903 176.300 -0.301 0.000 1.174 73 D CA -1.451 52.413 54.000 -0.228 0.000 0.883 73 D CB 1.094 41.802 40.800 -0.153 0.000 1.149 73 D HN 0.314 nan 8.370 nan 0.000 0.488 74 P HA -0.109 nan 4.420 nan 0.000 0.222 74 P C 0.666 177.833 177.300 -0.222 0.000 1.147 74 P CA 0.817 63.671 63.100 -0.410 0.000 0.790 74 P CB 0.370 31.696 31.700 -0.624 0.000 0.780 75 R N -0.875 119.508 120.500 -0.194 0.000 2.432 75 R HA 0.243 4.582 4.340 -0.000 0.000 0.260 75 R C 0.526 176.764 176.300 -0.103 0.000 0.935 75 R CA -0.004 56.024 56.100 -0.121 0.000 1.080 75 R CB 0.022 30.264 30.300 -0.097 0.000 1.155 75 R HN 0.174 nan 8.270 nan 0.000 0.531 76 N N -0.067 118.563 118.700 -0.116 0.000 2.946 76 N HA 0.088 4.828 4.740 -0.000 0.000 0.213 76 N C 0.189 175.644 175.510 -0.090 0.000 1.440 76 N CA -0.073 52.921 53.050 -0.094 0.000 0.745 76 N CB 0.799 39.228 38.487 -0.096 0.000 1.471 76 N HN 0.035 nan 8.380 nan 0.000 0.569 77 A N 0.512 123.285 122.820 -0.079 0.000 1.997 77 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 77 A C 2.058 179.612 177.584 -0.049 0.000 1.172 77 A CA 2.424 54.422 52.037 -0.064 0.000 0.645 77 A CB -0.861 18.108 19.000 -0.051 0.000 0.813 77 A HN 0.706 nan 8.150 nan 0.000 0.454 78 T N -3.141 111.385 114.554 -0.048 0.000 3.160 78 T HA 0.192 4.542 4.350 -0.000 0.000 0.257 78 T C 0.634 175.310 174.700 -0.041 0.000 1.147 78 T CA 0.739 62.816 62.100 -0.039 0.000 1.064 78 T CB -0.226 68.619 68.868 -0.037 0.000 0.949 78 T HN 0.187 nan 8.240 nan 0.000 0.526 79 S N 0.800 116.468 115.700 -0.054 0.000 2.472 79 S HA 0.639 5.109 4.470 -0.000 0.000 0.303 79 S C -0.537 174.041 174.600 -0.038 0.000 1.099 79 S CA -0.758 57.408 58.200 -0.057 0.000 1.077 79 S CB 1.986 65.129 63.200 -0.094 0.000 1.031 79 S HN 0.220 nan 8.310 nan 0.000 0.487 80 V N 2.801 122.710 119.914 -0.008 0.000 2.398 80 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 80 V C -0.091 176.040 176.094 0.061 0.000 1.026 80 V CA -0.512 61.806 62.300 0.030 0.000 0.868 80 V CB 0.818 32.667 31.823 0.044 0.000 0.982 80 V HN 1.047 nan 8.190 nan 0.000 0.443 81 C N 4.864 124.219 119.300 0.092 0.000 2.973 81 C HA 0.620 5.080 4.460 -0.000 0.000 0.329 81 C C -0.222 174.900 174.990 0.220 0.000 1.327 81 C CA -0.932 58.183 59.018 0.161 0.000 1.632 81 C CB 1.731 29.527 27.740 0.093 0.000 2.098 81 C HN 0.580 nan 8.230 nan 0.000 0.469 82 I N 2.159 122.912 120.570 0.305 0.000 2.395 82 I HA 0.499 4.668 4.170 -0.000 0.000 0.289 82 I C 0.547 176.800 176.117 0.226 0.000 1.023 82 I CA 0.461 61.902 61.300 0.235 0.000 1.350 82 I CB 0.454 38.575 38.000 0.203 0.000 1.409 82 I HN 0.867 nan 8.210 nan 0.000 0.507 83 A N 5.301 128.227 122.820 0.177 0.000 2.413 83 A HA 0.827 5.147 4.320 -0.000 0.000 0.307 83 A C -0.336 177.295 177.584 0.078 0.000 1.087 83 A CA -0.451 51.671 52.037 0.141 0.000 0.750 83 A CB 1.438 20.524 19.000 0.143 0.000 1.296 83 A HN 0.641 nan 8.150 nan 0.000 0.423 84 T N 0.943 115.515 114.554 0.030 0.000 2.856 84 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 84 T C -0.344 174.313 174.700 -0.072 0.000 1.008 84 T CA -0.348 61.754 62.100 0.004 0.000 0.997 84 T CB 1.412 70.291 68.868 0.018 0.000 0.992 84 T HN 0.476 nan 8.240 nan 0.000 0.454 85 V N 4.920 124.798 119.914 -0.060 0.000 2.439 85 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 85 V C 0.875 176.907 176.094 -0.103 0.000 1.040 85 V CA -0.060 62.169 62.300 -0.118 0.000 1.002 85 V CB 0.223 32.012 31.823 -0.057 0.000 1.000 85 V HN 0.797 nan 8.190 nan 0.000 0.477 86 I N 3.365 123.836 120.570 -0.165 0.000 3.081 86 I HA 0.308 4.478 4.170 -0.000 0.000 0.274 86 I C 1.131 177.190 176.117 -0.097 0.000 1.178 86 I CA 0.923 62.145 61.300 -0.129 0.000 1.460 86 I CB -0.373 37.521 38.000 -0.178 0.000 1.137 86 I HN 0.710 nan 8.210 nan 0.000 0.443 87 G N 1.188 109.915 108.800 -0.121 0.000 2.677 87 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 87 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 87 G C -1.424 173.468 174.900 -0.014 0.000 1.435 87 G CA -0.243 44.838 45.100 -0.032 0.000 0.826 87 G HN -0.146 nan 8.290 nan 0.000 0.491 88 I N 0.899 121.501 120.570 0.054 0.000 2.466 88 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 88 I C -0.556 175.632 176.117 0.118 0.000 1.026 88 I CA -0.548 60.790 61.300 0.064 0.000 1.078 88 I CB 1.728 39.759 38.000 0.052 0.000 1.249 88 I HN 0.475 nan 8.210 nan 0.000 0.429 89 T N 4.297 118.927 114.554 0.128 0.000 3.186 89 T HA 0.585 4.935 4.350 -0.000 0.000 0.320 89 T C 0.302 175.027 174.700 0.042 0.000 0.955 89 T CA 0.572 62.737 62.100 0.108 0.000 1.030 89 T CB 0.602 69.566 68.868 0.160 0.000 1.013 89 T HN 1.164 nan 8.240 nan 0.000 0.454 90 G N 3.966 112.769 108.800 0.004 0.000 2.583 90 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.292 90 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.292 90 G C 0.960 175.860 174.900 -0.000 0.000 1.203 90 G CA 0.142 45.220 45.100 -0.036 0.000 0.987 90 G HN 1.723 nan 8.290 nan 0.000 0.554 91 A N 0.350 123.188 122.820 0.029 0.000 2.370 91 A HA 0.564 4.884 4.320 -0.000 0.000 0.238 91 A C 1.220 178.884 177.584 0.134 0.000 1.289 91 A CA 0.879 52.975 52.037 0.098 0.000 0.885 91 A CB -0.074 19.034 19.000 0.180 0.000 0.961 91 A HN 0.555 nan 8.150 nan 0.000 0.499 92 R N -0.845 119.721 120.500 0.110 0.000 2.787 92 R HA 0.755 5.095 4.340 -0.000 0.000 0.271 92 R C -1.232 175.095 176.300 0.044 0.000 0.993 92 R CA -0.620 55.552 56.100 0.120 0.000 0.993 92 R CB 1.393 31.823 30.300 0.216 0.000 1.155 92 R HN 0.233 nan 8.270 nan 0.000 0.486 93 L N 1.471 122.661 121.223 -0.055 0.000 2.365 93 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 93 L C -0.098 176.551 176.870 -0.369 0.000 1.000 93 L CA -0.838 53.867 54.840 -0.224 0.000 0.819 93 L CB 2.002 43.799 42.059 -0.437 0.000 1.284 93 L HN 0.425 nan 8.230 nan 0.000 0.418 94 R N 3.638 123.844 120.500 -0.490 0.000 2.202 94 R HA 0.661 5.001 4.340 -0.000 0.000 0.334 94 R C -1.395 174.451 176.300 -0.755 0.000 1.036 94 R CA -0.351 55.149 56.100 -1.000 0.000 0.878 94 R CB 0.582 30.401 30.300 -0.803 0.000 1.067 94 R HN 0.599 nan 8.270 nan 0.000 0.457 95 L N 3.735 124.374 121.223 -0.972 0.000 2.319 95 L HA 0.654 4.994 4.340 -0.000 0.000 0.267 95 L C -0.148 176.316 176.870 -0.676 0.000 1.011 95 L CA -1.105 53.226 54.840 -0.849 0.000 0.818 95 L CB 2.027 43.397 42.059 -1.149 0.000 1.316 95 L HN 0.594 nan 8.230 nan 0.000 0.432 96 R N 1.625 121.953 120.500 -0.287 0.000 2.564 96 R HA 0.526 4.866 4.340 -0.000 0.000 0.284 96 R C -1.671 174.699 176.300 0.117 0.000 1.031 96 R CA -0.668 55.416 56.100 -0.026 0.000 0.904 96 R CB 1.548 31.826 30.300 -0.036 0.000 1.199 96 R HN 0.584 nan 8.270 nan 0.000 0.443 97 L N 3.970 125.332 121.223 0.232 0.000 2.361 97 L HA 0.199 4.539 4.340 -0.000 0.000 0.278 97 L C -0.280 176.738 176.870 0.247 0.000 1.113 97 L CA -0.399 54.586 54.840 0.241 0.000 0.849 97 L CB 0.734 42.919 42.059 0.210 0.000 1.155 97 L HN 0.588 nan 8.230 nan 0.000 0.452 98 D N 2.804 123.386 120.400 0.304 0.000 2.533 98 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 98 D C 1.087 177.742 176.300 0.592 0.000 1.137 98 D CA 1.545 55.799 54.000 0.423 0.000 0.867 98 D CB 0.889 41.936 40.800 0.412 0.000 1.170 98 D HN 0.808 nan 8.370 nan 0.000 0.474 99 G N 1.235 110.344 108.800 0.516 0.000 2.176 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 99 G C 0.372 175.380 174.900 0.180 0.000 0.986 99 G CA 0.336 45.600 45.100 0.274 0.000 0.643 99 G HN 0.864 nan 8.290 nan 0.000 0.522 100 S N 0.156 115.961 115.700 0.176 0.000 2.689 100 S HA 0.704 5.174 4.470 -0.000 0.000 0.306 100 S C -0.023 174.621 174.600 0.074 0.000 1.104 100 S CA 0.199 58.459 58.200 0.099 0.000 0.973 100 S CB 2.249 65.511 63.200 0.103 0.000 1.121 100 S HN 0.737 nan 8.310 nan 0.000 0.523 101 D N 0.083 120.508 120.400 0.043 0.000 2.346 101 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 101 D C 0.348 176.675 176.300 0.044 0.000 1.308 101 D CA -0.372 53.649 54.000 0.035 0.000 0.987 101 D CB -0.116 40.695 40.800 0.019 0.000 1.114 101 D HN 0.657 nan 8.370 nan 0.000 0.529 102 N N -2.094 116.625 118.700 0.033 0.000 2.320 102 N HA 0.119 4.859 4.740 -0.000 0.000 0.237 102 N C 0.092 175.622 175.510 0.033 0.000 1.129 102 N CA -0.459 52.607 53.050 0.027 0.000 0.854 102 N CB 0.264 38.761 38.487 0.017 0.000 1.083 102 N HN 0.306 nan 8.380 nan 0.000 0.504 103 R N -0.373 120.151 120.500 0.041 0.000 2.397 103 R HA 0.276 4.616 4.340 -0.000 0.000 0.241 103 R C -0.141 176.199 176.300 0.067 0.000 0.914 103 R CA -0.094 56.035 56.100 0.048 0.000 1.071 103 R CB 0.172 30.493 30.300 0.035 0.000 1.116 103 R HN 0.203 nan 8.270 nan 0.000 0.524 104 N N 1.301 120.048 118.700 0.079 0.000 2.517 104 N HA 0.070 4.810 4.740 -0.000 0.000 0.285 104 N C -1.114 174.503 175.510 0.178 0.000 1.528 104 N CA -0.082 53.034 53.050 0.110 0.000 0.892 104 N CB 0.966 39.499 38.487 0.077 0.000 1.356 104 N HN 0.046 nan 8.380 nan 0.000 0.495 105 D N 1.171 121.643 120.400 0.120 0.000 2.399 105 D HA 0.180 4.820 4.640 -0.000 0.000 0.241 105 D C 0.205 176.572 176.300 0.111 0.000 1.133 105 D CA 0.573 54.575 54.000 0.004 0.000 0.890 105 D CB 0.530 41.183 40.800 -0.245 0.000 1.201 105 D HN 0.183 nan 8.370 nan 0.000 0.432 106 F N -1.257 118.554 119.950 -0.233 0.000 2.620 106 F HA 0.658 5.185 4.527 -0.000 0.000 0.320 106 F C -1.127 174.573 175.800 -0.167 0.000 1.069 106 F CA -1.556 56.440 58.000 -0.008 0.000 0.953 106 F CB 1.077 40.111 39.000 0.057 0.000 1.322 106 F HN 0.193 nan 8.300 nan 0.000 0.479 107 W N 2.293 123.657 121.300 0.106 0.000 2.587 107 W HA 0.618 5.278 4.660 -0.000 0.000 0.324 107 W C -0.550 176.013 176.519 0.073 0.000 1.040 107 W CA -0.702 56.648 57.345 0.008 0.000 1.222 107 W CB 2.201 31.691 29.460 0.049 0.000 1.381 107 W HN 0.361 nan 8.180 nan 0.000 0.483 108 R N 2.839 123.428 120.500 0.150 0.000 2.673 108 R HA 0.488 4.827 4.340 -0.000 0.000 0.281 108 R C -0.515 175.843 176.300 0.096 0.000 0.991 108 R CA -1.248 54.939 56.100 0.145 0.000 0.896 108 R CB 2.225 32.592 30.300 0.112 0.000 1.201 108 R HN 0.490 nan 8.270 nan 0.000 0.457 109 L N 1.697 123.011 121.223 0.151 0.000 2.452 109 L HA 0.079 4.419 4.340 -0.000 0.000 0.267 109 L C 2.011 178.935 176.870 0.091 0.000 1.188 109 L CA -0.242 54.698 54.840 0.167 0.000 0.821 109 L CB 0.793 42.998 42.059 0.244 0.000 1.102 109 L HN 0.525 nan 8.230 nan 0.000 0.470 110 V N -1.804 118.159 119.914 0.083 0.000 3.078 110 V HA -0.120 4.000 4.120 -0.000 0.000 0.265 110 V C 0.877 177.069 176.094 0.163 0.000 1.122 110 V CA 1.442 63.777 62.300 0.058 0.000 1.141 110 V CB -0.829 31.087 31.823 0.155 0.000 0.735 110 V HN 0.989 nan 8.190 nan 0.000 0.498 111 D N -0.111 120.401 120.400 0.186 0.000 2.501 111 D HA 0.203 4.843 4.640 -0.000 0.000 0.226 111 D C 0.685 177.090 176.300 0.174 0.000 1.198 111 D CA 0.189 54.307 54.000 0.198 0.000 0.830 111 D CB 0.094 41.011 40.800 0.196 0.000 1.014 111 D HN 0.414 nan 8.370 nan 0.000 0.496 112 S N 1.417 117.217 115.700 0.167 0.000 2.565 112 S HA 0.271 4.741 4.470 -0.000 0.000 0.274 112 S C -1.336 173.355 174.600 0.150 0.000 1.309 112 S CA -1.112 57.173 58.200 0.141 0.000 1.043 112 S CB 1.255 64.537 63.200 0.137 0.000 0.939 112 S HN -0.014 nan 8.310 nan 0.000 0.504 113 P HA 0.065 nan 4.420 nan 0.000 0.237 113 P C 0.036 177.394 177.300 0.098 0.000 1.178 113 P CA 0.525 63.684 63.100 0.098 0.000 0.766 113 P CB 0.096 31.834 31.700 0.064 0.000 0.876 114 D N 0.542 121.009 120.400 0.111 0.000 2.349 114 D HA 0.096 4.735 4.640 -0.000 0.000 0.224 114 D C 1.142 177.536 176.300 0.157 0.000 1.029 114 D CA 0.404 54.472 54.000 0.113 0.000 0.879 114 D CB 0.280 41.145 40.800 0.108 0.000 0.906 114 D HN 0.410 nan 8.370 nan 0.000 0.528 115 I N -1.475 119.213 120.570 0.197 0.000 2.689 115 I HA 0.504 4.674 4.170 -0.000 0.000 0.299 115 I C -1.055 175.229 176.117 0.278 0.000 1.059 115 I CA -0.941 60.523 61.300 0.274 0.000 1.055 115 I CB 2.255 40.444 38.000 0.313 0.000 1.243 115 I HN -0.276 nan 8.210 nan 0.000 0.425 116 Q N 3.452 123.343 119.800 0.152 0.000 2.575 116 Q HA 0.585 4.925 4.340 -0.000 0.000 0.290 116 Q C -3.159 172.481 176.000 -0.600 0.000 0.963 116 Q CA -1.957 53.631 55.803 -0.359 0.000 0.783 116 Q CB 2.287 30.924 28.738 -0.169 0.000 1.467 116 Q HN 0.413 nan 8.270 nan 0.000 0.402 117 P HA 0.044 nan 4.420 nan 0.000 0.272 117 P C -0.002 177.208 177.300 -0.149 0.000 1.223 117 P CA -0.249 62.564 63.100 -0.478 0.000 0.784 117 P CB 0.786 32.221 31.700 -0.441 0.000 0.923 118 V N 1.946 121.851 119.914 -0.015 0.000 2.694 118 V HA 0.224 4.344 4.120 -0.000 0.000 0.306 118 V C 1.850 177.930 176.094 -0.025 0.000 1.054 118 V CA 2.042 64.344 62.300 0.003 0.000 1.161 118 V CB -0.556 31.282 31.823 0.025 0.000 0.916 118 V HN 1.102 nan 8.190 nan 0.000 0.490 119 G N 3.555 112.344 108.800 -0.018 0.000 2.213 119 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 119 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 119 G C 0.772 175.656 174.900 -0.028 0.000 0.992 119 G CA 0.361 45.448 45.100 -0.022 0.000 0.632 119 G HN 0.673 nan 8.290 nan 0.000 0.511 120 T N 0.101 114.628 114.554 -0.044 0.000 2.777 120 T HA -0.120 4.229 4.350 -0.000 0.000 0.266 120 T C 2.439 177.127 174.700 -0.020 0.000 1.040 120 T CA 1.982 64.053 62.100 -0.048 0.000 1.141 120 T CB -0.576 68.243 68.868 -0.083 0.000 0.868 120 T HN 0.771 nan 8.240 nan 0.000 0.444 121 C N 2.010 121.307 119.300 -0.004 0.000 2.393 121 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 121 C C 2.669 177.666 174.990 0.011 0.000 1.215 121 C CA 1.248 60.273 59.018 0.012 0.000 1.743 121 C CB -1.117 26.644 27.740 0.034 0.000 2.044 121 C HN 0.591 nan 8.230 nan 0.000 0.464 122 E N 0.013 120.220 120.200 0.011 0.000 2.106 122 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 122 E C 2.203 178.804 176.600 0.002 0.000 0.984 122 E CA 1.136 57.541 56.400 0.009 0.000 0.806 122 E CB -0.356 29.348 29.700 0.007 0.000 0.750 122 E HN 0.679 nan 8.360 nan 0.000 0.458 123 K N 1.283 121.680 120.400 -0.005 0.000 2.280 123 K HA -0.166 4.153 4.320 -0.000 0.000 0.202 123 K C 1.107 177.703 176.600 -0.006 0.000 1.047 123 K CA 1.118 57.400 56.287 -0.008 0.000 0.942 123 K CB 0.144 32.634 32.500 -0.016 0.000 0.739 123 K HN 0.086 nan 8.250 nan 0.000 0.457 124 E N -0.837 119.361 120.200 -0.004 0.000 2.444 124 E HA 0.084 4.433 4.350 -0.000 0.000 0.191 124 E C 0.378 176.979 176.600 0.001 0.000 1.041 124 E CA 0.275 56.674 56.400 -0.002 0.000 0.883 124 E CB 0.709 30.408 29.700 -0.003 0.000 1.024 124 E HN 0.536 nan 8.360 nan 0.000 0.470 125 G N 2.320 111.122 108.800 0.003 0.000 2.143 125 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 125 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 125 G C -0.038 174.867 174.900 0.008 0.000 0.991 125 G CA 0.609 45.712 45.100 0.005 0.000 0.689 125 G HN 0.355 nan 8.290 nan 0.000 0.522 126 D N -0.618 119.788 120.400 0.011 0.000 2.494 126 D HA 0.763 5.403 4.640 -0.000 0.000 0.259 126 D C 0.352 176.668 176.300 0.026 0.000 1.109 126 D CA -0.609 53.400 54.000 0.015 0.000 1.040 126 D CB 0.928 41.736 40.800 0.013 0.000 1.175 126 D HN 0.177 nan 8.370 nan 0.000 0.584 127 L N 1.244 122.488 121.223 0.035 0.000 2.410 127 L HA 0.379 4.719 4.340 -0.000 0.000 0.270 127 L C -0.313 176.610 176.870 0.088 0.000 0.983 127 L CA -0.958 53.919 54.840 0.060 0.000 0.822 127 L CB 1.905 43.999 42.059 0.059 0.000 1.285 127 L HN 0.296 nan 8.230 nan 0.000 0.409 128 L N 3.824 125.134 121.223 0.145 0.000 2.525 128 L HA 0.073 4.412 4.340 -0.000 0.000 0.278 128 L C 0.047 177.079 176.870 0.270 0.000 1.218 128 L CA 0.111 55.086 54.840 0.226 0.000 0.878 128 L CB 0.174 42.415 42.059 0.303 0.000 1.127 128 L HN 0.543 nan 8.230 nan 0.000 0.492 129 Q N 4.511 124.345 119.800 0.057 0.000 2.306 129 Q HA 0.485 4.825 4.340 -0.000 0.000 0.265 129 Q C -2.315 173.168 176.000 -0.862 0.000 1.022 129 Q CA -2.087 53.531 55.803 -0.307 0.000 0.853 129 Q CB 1.776 30.378 28.738 -0.228 0.000 1.327 129 Q HN 0.323 nan 8.270 nan 0.000 0.449 130 P HA 0.151 nan 4.420 nan 0.000 0.272 130 P C -2.440 174.352 177.300 -0.847 0.000 1.223 130 P CA -1.139 60.732 63.100 -2.048 0.000 0.784 130 P CB -0.023 30.580 31.700 -1.830 0.000 0.923 131 P HA 0.122 nan 4.420 nan 0.000 0.272 131 P C -0.045 177.174 177.300 -0.135 0.000 1.230 131 P CA -0.285 62.695 63.100 -0.199 0.000 0.788 131 P CB 0.755 32.438 31.700 -0.029 0.000 0.949 132 L N 1.655 122.819 121.223 -0.100 0.000 2.433 132 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 132 L C 1.090 177.944 176.870 -0.027 0.000 1.128 132 L CA 1.081 55.879 54.840 -0.070 0.000 0.875 132 L CB -1.024 40.990 42.059 -0.073 0.000 1.171 132 L HN 0.854 nan 8.230 nan 0.000 0.463 133 G N 2.765 111.561 108.800 -0.007 0.000 2.175 133 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.182 133 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.182 133 G C -0.182 174.737 174.900 0.032 0.000 1.003 133 G CA -0.188 44.915 45.100 0.005 0.000 0.666 133 G HN 0.655 nan 8.290 nan 0.000 0.506 134 Y N 2.200 122.432 120.300 -0.114 0.000 2.805 134 Y HA 0.254 4.804 4.550 -0.000 0.000 0.331 134 Y C 1.634 177.465 175.900 -0.114 0.000 1.241 134 Y CA 1.115 59.133 58.100 -0.138 0.000 1.546 134 Y CB 0.584 38.925 38.460 -0.199 0.000 1.248 134 Y HN 0.376 nan 8.280 nan 0.000 0.559 135 Q N 3.369 122.854 119.800 -0.525 0.000 2.432 135 Q HA 0.017 4.356 4.340 -0.000 0.000 0.205 135 Q C -0.375 175.265 176.000 -0.602 0.000 0.945 135 Q CA 0.422 55.952 55.803 -0.454 0.000 0.924 135 Q CB 0.174 28.736 28.738 -0.293 0.000 1.016 135 Q HN 0.622 nan 8.270 nan 0.000 0.503 136 M N -0.484 118.408 119.600 -1.179 0.000 2.872 136 M HA 0.199 4.679 4.480 -0.000 0.000 0.290 136 M C -0.239 175.838 176.300 -0.372 0.000 1.180 136 M CA -0.975 53.886 55.300 -0.730 0.000 0.839 136 M CB 0.662 32.869 32.600 -0.656 0.000 1.667 136 M HN -0.208 nan 8.290 nan 0.000 0.512 137 N N -0.692 117.965 118.700 -0.071 0.000 2.513 137 N HA 0.136 4.876 4.740 -0.000 0.000 0.268 137 N C 0.386 176.049 175.510 0.255 0.000 1.180 137 N CA 0.447 53.539 53.050 0.071 0.000 0.948 137 N CB 0.779 39.297 38.487 0.052 0.000 1.083 137 N HN 0.610 nan 8.380 nan 0.000 0.455 138 T N 0.936 115.619 114.554 0.215 0.000 2.685 138 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 138 T C 1.791 176.616 174.700 0.209 0.000 1.034 138 T CA 2.042 64.258 62.100 0.194 0.000 1.149 138 T CB -0.493 68.416 68.868 0.069 0.000 0.860 138 T HN 0.773 nan 8.240 nan 0.000 0.449 139 S N 1.781 117.579 115.700 0.163 0.000 2.442 139 S HA -0.118 4.352 4.470 -0.000 0.000 0.236 139 S C 2.125 176.837 174.600 0.188 0.000 1.007 139 S CA 1.320 59.608 58.200 0.148 0.000 0.965 139 S CB -0.603 62.657 63.200 0.099 0.000 0.773 139 S HN 0.643 nan 8.310 nan 0.000 0.504 140 S N -0.231 115.617 115.700 0.247 0.000 2.527 140 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 140 S C 1.434 176.248 174.600 0.357 0.000 0.985 140 S CA -0.043 58.317 58.200 0.266 0.000 0.921 140 S CB -1.063 62.291 63.200 0.257 0.000 0.772 140 S HN 0.767 nan 8.310 nan 0.000 0.529 141 W N 3.036 124.416 121.300 0.133 0.000 2.317 141 W HA -0.121 4.539 4.660 -0.000 0.000 0.318 141 W C -1.646 174.935 176.519 0.103 0.000 1.227 141 W CA 1.737 59.105 57.345 0.038 0.000 1.269 141 W CB -1.384 27.995 29.460 -0.135 0.000 1.155 141 W HN 0.314 nan 8.180 nan 0.000 0.484 142 P HA -0.264 nan 4.420 nan 0.000 0.216 142 P C 1.903 179.118 177.300 -0.143 0.000 1.154 142 P CA 2.329 65.358 63.100 -0.119 0.000 0.865 142 P CB -0.336 31.371 31.700 0.011 0.000 0.789 143 M N -3.045 116.538 119.600 -0.028 0.000 2.334 143 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 143 M C 1.997 178.281 176.300 -0.026 0.000 1.082 143 M CA 1.125 56.413 55.300 -0.019 0.000 1.141 143 M CB -1.553 31.071 32.600 0.041 0.000 1.380 143 M HN -0.058 nan 8.290 nan 0.000 0.440 144 F N 1.439 121.318 119.950 -0.119 0.000 2.171 144 F HA -0.153 4.373 4.527 -0.000 0.000 0.300 144 F C 1.962 177.591 175.800 -0.285 0.000 1.090 144 F CA 1.332 59.270 58.000 -0.103 0.000 1.293 144 F CB -0.330 38.714 39.000 0.073 0.000 1.013 144 F HN -0.016 nan 8.300 nan 0.000 0.486 145 L N -0.258 120.627 121.223 -0.563 0.000 1.970 145 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 145 L C 2.558 179.170 176.870 -0.430 0.000 1.071 145 L CA 1.670 56.103 54.840 -0.679 0.000 0.751 145 L CB -0.905 40.703 42.059 -0.752 0.000 0.889 145 L HN 0.197 nan 8.230 nan 0.000 0.432 146 L N -0.246 120.796 121.223 -0.302 0.000 2.012 146 L HA -0.290 4.049 4.340 -0.000 0.000 0.210 146 L C 2.711 179.456 176.870 -0.209 0.000 1.073 146 L CA 1.569 56.287 54.840 -0.204 0.000 0.748 146 L CB -0.617 41.359 42.059 -0.138 0.000 0.891 146 L HN 0.312 nan 8.230 nan 0.000 0.431 147 K N -0.374 119.885 120.400 -0.235 0.000 1.991 147 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 147 K C 2.215 178.644 176.600 -0.284 0.000 1.049 147 K CA 2.228 58.383 56.287 -0.220 0.000 0.932 147 K CB -0.301 32.084 32.500 -0.193 0.000 0.717 147 K HN 0.118 nan 8.250 nan 0.000 0.441 148 T N 0.667 114.928 114.554 -0.487 0.000 2.788 148 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 148 T C 1.754 176.305 174.700 -0.249 0.000 1.044 148 T CA 1.274 63.106 62.100 -0.448 0.000 1.139 148 T CB -0.070 68.366 68.868 -0.720 0.000 0.867 148 T HN 0.248 nan 8.240 nan 0.000 0.454 149 L N 1.001 122.086 121.223 -0.230 0.000 2.395 149 L HA 0.141 4.480 4.340 -0.000 0.000 0.218 149 L C 1.354 178.162 176.870 -0.103 0.000 1.130 149 L CA 0.010 54.768 54.840 -0.138 0.000 0.826 149 L CB -0.392 41.589 42.059 -0.129 0.000 0.941 149 L HN 0.268 nan 8.230 nan 0.000 0.451 150 N N 1.017 119.646 118.700 -0.117 0.000 2.475 150 N HA -0.005 4.735 4.740 -0.000 0.000 0.267 150 N C 0.994 176.465 175.510 -0.065 0.000 1.169 150 N CA 1.142 54.142 53.050 -0.083 0.000 0.947 150 N CB 1.157 39.592 38.487 -0.085 0.000 1.061 150 N HN 0.270 nan 8.380 nan 0.000 0.466 151 G N 2.126 110.898 108.800 -0.046 0.000 2.166 151 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 151 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 151 G C 0.149 175.031 174.900 -0.030 0.000 0.986 151 G CA 0.858 45.938 45.100 -0.034 0.000 0.683 151 G HN 0.945 nan 8.290 nan 0.000 0.527 152 S N -1.273 114.407 115.700 -0.033 0.000 2.690 152 S HA 0.681 5.151 4.470 -0.000 0.000 0.291 152 S C -0.133 174.462 174.600 -0.009 0.000 1.138 152 S CA -0.165 58.022 58.200 -0.022 0.000 1.013 152 S CB 2.362 65.544 63.200 -0.030 0.000 1.053 152 S HN 0.510 nan 8.310 nan 0.000 0.539 153 E N 1.566 121.768 120.200 0.003 0.000 2.046 153 E HA 0.230 4.580 4.350 -0.000 0.000 0.279 153 E C -0.567 176.052 176.600 0.032 0.000 0.989 153 E CA -0.587 55.820 56.400 0.012 0.000 0.798 153 E CB 0.406 30.113 29.700 0.011 0.000 1.086 153 E HN 0.575 nan 8.360 nan 0.000 0.399 154 M N 3.140 122.759 119.600 0.033 0.000 2.146 154 M HA 0.240 4.720 4.480 -0.000 0.000 0.352 154 M C 0.156 176.508 176.300 0.087 0.000 1.343 154 M CA -0.414 54.924 55.300 0.064 0.000 1.115 154 M CB 0.778 33.404 32.600 0.044 0.000 1.657 154 M HN 0.510 nan 8.290 nan 0.000 0.471 155 A N 3.582 126.498 122.820 0.160 0.000 2.548 155 A HA 0.166 4.486 4.320 -0.000 0.000 0.247 155 A C 0.706 178.408 177.584 0.196 0.000 1.067 155 A CA 0.096 52.223 52.037 0.149 0.000 0.757 155 A CB 0.003 19.195 19.000 0.320 0.000 0.996 155 A HN 0.845 nan 8.150 nan 0.000 0.504 156 S N 2.091 117.824 115.700 0.055 0.000 2.572 156 S HA 0.351 4.821 4.470 -0.000 0.000 0.279 156 S C 1.505 176.225 174.600 0.200 0.000 1.341 156 S CA -0.024 58.220 58.200 0.073 0.000 1.043 156 S CB 0.667 63.864 63.200 -0.006 0.000 0.887 156 S HN 1.506 nan 8.310 nan 0.000 0.516 157 A N 3.811 126.728 122.820 0.161 0.000 2.024 157 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 157 A C 2.121 179.852 177.584 0.245 0.000 1.164 157 A CA 2.213 54.371 52.037 0.203 0.000 0.643 157 A CB -1.457 17.569 19.000 0.044 0.000 0.806 157 A HN 0.902 nan 8.150 nan 0.000 0.451 158 T N 0.554 115.173 114.554 0.108 0.000 2.897 158 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 158 T C 1.560 176.264 174.700 0.007 0.000 1.084 158 T CA 1.347 63.476 62.100 0.049 0.000 1.123 158 T CB -0.348 68.518 68.868 -0.003 0.000 0.865 158 T HN 0.460 nan 8.240 nan 0.000 0.496 159 L N -0.642 120.530 121.223 -0.084 0.000 2.313 159 L HA 0.178 4.518 4.340 -0.000 0.000 0.214 159 L C 0.098 176.832 176.870 -0.228 0.000 1.119 159 L CA 0.322 54.914 54.840 -0.413 0.000 0.809 159 L CB -0.304 41.028 42.059 -1.211 0.000 0.933 159 L HN 0.195 nan 8.230 nan 0.000 0.449 160 F N 1.662 121.655 119.950 0.072 0.000 2.413 160 F HA 0.212 4.738 4.527 -0.000 0.000 0.359 160 F C 0.754 176.635 175.800 0.135 0.000 1.122 160 F CA -0.592 57.529 58.000 0.203 0.000 1.160 160 F CB 0.165 39.274 39.000 0.182 0.000 1.146 160 F HN -0.199 nan 8.300 nan 0.000 0.514 161 K N 3.233 123.784 120.400 0.251 0.000 2.154 161 K HA 0.179 4.499 4.320 -0.000 0.000 0.264 161 K C 0.056 176.764 176.600 0.180 0.000 1.008 161 K CA -0.803 55.594 56.287 0.183 0.000 0.937 161 K CB 0.794 33.386 32.500 0.154 0.000 1.002 161 K HN 0.600 nan 8.250 nan 0.000 0.469 162 K N 0.824 121.308 120.400 0.140 0.000 2.489 162 K HA -0.016 4.304 4.320 -0.000 0.000 0.278 162 K C 0.065 176.741 176.600 0.126 0.000 1.000 162 K CA 0.047 56.407 56.287 0.121 0.000 1.012 162 K CB 0.499 33.056 32.500 0.096 0.000 0.903 162 K HN 0.510 nan 8.250 nan 0.000 0.485 163 E N 4.211 124.479 120.200 0.114 0.000 2.376 163 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 163 E C -1.794 174.863 176.600 0.095 0.000 1.009 163 E CA -1.919 54.544 56.400 0.105 0.000 0.902 163 E CB 0.570 30.322 29.700 0.086 0.000 0.972 163 E HN 0.478 nan 8.360 nan 0.000 0.439 164 P HA 0.151 nan 4.420 nan 0.000 0.274 164 P C -2.566 174.778 177.300 0.073 0.000 1.231 164 P CA -1.307 61.850 63.100 0.096 0.000 0.790 164 P CB 0.323 32.091 31.700 0.113 0.000 0.951 165 P HA 0.129 nan 4.420 nan 0.000 0.272 165 P C -0.363 176.972 177.300 0.059 0.000 1.223 165 P CA -0.124 63.012 63.100 0.060 0.000 0.784 165 P CB 0.799 32.535 31.700 0.060 0.000 0.923 166 K N 3.390 123.820 120.400 0.049 0.000 2.276 166 K HA 0.320 4.640 4.320 -0.000 0.000 0.285 166 K C -2.234 174.424 176.600 0.097 0.000 1.062 166 K CA -1.929 54.387 56.287 0.047 0.000 0.918 166 K CB -0.109 32.401 32.500 0.017 0.000 1.055 166 K HN 0.267 nan 8.250 nan 0.000 0.477 167 P HA -0.009 nan 4.420 nan 0.000 0.264 167 P C -2.110 175.324 177.300 0.223 0.000 1.193 167 P CA -1.075 62.128 63.100 0.171 0.000 0.763 167 P CB 0.575 32.400 31.700 0.208 0.000 0.810 168 P HA -0.101 nan 4.420 nan 0.000 0.218 168 P C 0.030 177.374 177.300 0.073 0.000 1.148 168 P CA 1.533 64.690 63.100 0.095 0.000 0.822 168 P CB 0.448 32.171 31.700 0.039 0.000 0.784 169 L N -1.687 119.501 121.223 -0.058 0.000 2.327 169 L HA 0.427 4.767 4.340 -0.000 0.000 0.258 169 L C 0.197 176.629 176.870 -0.730 0.000 1.024 169 L CA -1.253 53.418 54.840 -0.281 0.000 0.825 169 L CB 1.442 43.389 42.059 -0.186 0.000 1.386 169 L HN -0.271 nan 8.230 nan 0.000 0.417 170 N N 1.236 119.368 118.700 -0.947 0.000 2.402 170 N HA 0.099 4.839 4.740 -0.000 0.000 0.252 170 N C -0.294 174.964 175.510 -0.421 0.000 1.118 170 N CA 0.094 52.573 53.050 -0.953 0.000 0.945 170 N CB 0.366 38.503 38.487 -0.583 0.000 1.147 170 N HN 0.484 nan 8.380 nan 0.000 0.495 171 N N 2.925 121.370 118.700 -0.426 0.000 2.230 171 N HA 0.055 4.795 4.740 -0.000 0.000 0.202 171 N C -0.524 174.798 175.510 -0.313 0.000 1.119 171 N CA -0.064 52.787 53.050 -0.330 0.000 0.851 171 N CB 0.137 38.424 38.487 -0.333 0.000 0.990 171 N HN 0.378 nan 8.380 nan 0.000 0.497 172 F N 1.688 121.530 119.950 -0.179 0.000 2.506 172 F HA 0.150 4.677 4.527 -0.000 0.000 0.351 172 F C 1.054 176.794 175.800 -0.099 0.000 1.136 172 F CA 0.179 58.087 58.000 -0.153 0.000 1.298 172 F CB 0.665 39.566 39.000 -0.165 0.000 1.145 172 F HN -0.371 nan 8.300 nan 0.000 0.593 173 K N 1.885 122.364 120.400 0.133 0.000 2.371 173 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 173 K C -0.965 175.668 176.600 0.055 0.000 0.934 173 K CA -0.934 55.391 56.287 0.063 0.000 0.798 173 K CB 1.958 34.474 32.500 0.026 0.000 1.204 173 K HN 0.267 nan 8.250 nan 0.000 0.427 174 V N 1.581 121.514 119.914 0.031 0.000 2.720 174 V HA 0.109 4.229 4.120 -0.000 0.000 0.307 174 V C 1.593 177.692 176.094 0.010 0.000 1.071 174 V CA 1.995 64.300 62.300 0.008 0.000 1.199 174 V CB 0.076 31.906 31.823 0.011 0.000 0.900 174 V HN 1.089 nan 8.190 nan 0.000 0.494 175 G N 3.602 112.400 108.800 -0.003 0.000 2.284 175 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.230 175 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.230 175 G C 0.232 175.149 174.900 0.028 0.000 1.021 175 G CA 0.114 45.220 45.100 0.009 0.000 0.619 175 G HN 0.561 nan 8.290 nan 0.000 0.510 176 M N 1.404 121.028 119.600 0.041 0.000 2.249 176 M HA 0.296 4.776 4.480 -0.000 0.000 0.340 176 M C 0.700 177.045 176.300 0.076 0.000 1.166 176 M CA 0.764 56.107 55.300 0.072 0.000 1.115 176 M CB 0.503 33.177 32.600 0.123 0.000 1.606 176 M HN 0.129 nan 8.290 nan 0.000 0.448 177 K N 3.463 123.919 120.400 0.093 0.000 2.123 177 K HA 0.855 5.175 4.320 -0.000 0.000 0.248 177 K C -0.652 175.980 176.600 0.053 0.000 0.969 177 K CA -0.687 55.676 56.287 0.127 0.000 0.882 177 K CB 1.565 34.243 32.500 0.297 0.000 1.080 177 K HN 0.645 nan 8.250 nan 0.000 0.441 178 L N -2.632 118.656 121.223 0.107 0.000 2.947 178 L HA 0.521 4.860 4.340 -0.000 0.000 0.272 178 L C -1.488 175.520 176.870 0.229 0.000 1.071 178 L CA -1.183 53.725 54.840 0.113 0.000 0.987 178 L CB 1.583 43.833 42.059 0.318 0.000 1.577 178 L HN 0.431 nan 8.230 nan 0.000 0.373 179 E N 0.432 120.761 120.200 0.215 0.000 2.176 179 E HA 0.751 5.101 4.350 -0.000 0.000 0.267 179 E C -1.098 175.643 176.600 0.235 0.000 0.893 179 E CA -0.855 55.702 56.400 0.262 0.000 0.761 179 E CB 2.236 32.110 29.700 0.290 0.000 1.133 179 E HN 0.784 nan 8.360 nan 0.000 0.409 180 A N 3.533 126.442 122.820 0.147 0.000 2.475 180 A HA 0.562 4.881 4.320 -0.000 0.000 0.301 180 A C -0.585 177.187 177.584 0.313 0.000 1.059 180 A CA -0.717 51.422 52.037 0.169 0.000 0.710 180 A CB 0.864 19.793 19.000 -0.118 0.000 1.288 180 A HN 0.631 nan 8.150 nan 0.000 0.408 181 I N 1.509 122.300 120.570 0.368 0.000 2.529 181 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 181 I C -0.125 176.239 176.117 0.411 0.000 1.082 181 I CA -0.011 61.468 61.300 0.297 0.000 1.406 181 I CB 0.893 39.025 38.000 0.219 0.000 1.405 181 I HN 0.656 nan 8.210 nan 0.000 0.548 182 D N 6.621 127.127 120.400 0.176 0.000 2.374 182 D HA 0.059 4.699 4.640 -0.000 0.000 0.240 182 D C 0.823 177.127 176.300 0.008 0.000 1.229 182 D CA -0.047 53.935 54.000 -0.030 0.000 0.895 182 D CB 0.748 41.356 40.800 -0.320 0.000 1.046 182 D HN 0.349 nan 8.370 nan 0.000 0.498 183 K N 2.415 122.857 120.400 0.070 0.000 2.442 183 K HA -0.080 4.240 4.320 -0.000 0.000 0.198 183 K C 1.318 177.898 176.600 -0.033 0.000 1.044 183 K CA 0.604 56.870 56.287 -0.035 0.000 0.948 183 K CB 0.387 32.773 32.500 -0.191 0.000 0.762 183 K HN 0.276 nan 8.250 nan 0.000 0.472 184 K N 0.341 120.718 120.400 -0.038 0.000 2.314 184 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 184 K C 0.293 176.873 176.600 -0.033 0.000 1.045 184 K CA 0.590 56.847 56.287 -0.051 0.000 0.988 184 K CB 0.343 32.785 32.500 -0.097 0.000 0.783 184 K HN 0.145 nan 8.250 nan 0.000 0.484 185 N N 1.007 119.671 118.700 -0.060 0.000 2.716 185 N HA 0.096 4.836 4.740 -0.000 0.000 0.245 185 N C -2.318 173.088 175.510 -0.172 0.000 1.495 185 N CA -0.887 52.108 53.050 -0.091 0.000 0.759 185 N CB 1.613 40.036 38.487 -0.108 0.000 1.261 185 N HN -0.110 nan 8.380 nan 0.000 0.515 186 P HA -0.243 nan 4.420 nan 0.000 0.219 186 P C 1.233 178.125 177.300 -0.680 0.000 1.145 186 P CA 1.125 64.081 63.100 -0.240 0.000 0.813 186 P CB 0.185 31.916 31.700 0.051 0.000 0.771 187 Y N 0.721 120.303 120.300 -1.197 0.000 2.439 187 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 187 Y C 1.037 176.580 175.900 -0.595 0.000 1.130 187 Y CA 0.381 57.674 58.100 -1.345 0.000 1.254 187 Y CB -0.444 37.383 38.460 -1.055 0.000 1.000 187 Y HN -0.204 nan 8.280 nan 0.000 0.554 188 L N 2.474 123.463 121.223 -0.389 0.000 2.276 188 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 188 L C -0.642 176.102 176.870 -0.210 0.000 1.061 188 L CA -0.322 54.349 54.840 -0.282 0.000 0.807 188 L CB 1.288 43.235 42.059 -0.187 0.000 1.177 188 L HN -0.009 nan 8.230 nan 0.000 0.429 189 I N 2.693 123.145 120.570 -0.196 0.000 2.404 189 I HA 0.432 4.601 4.170 -0.000 0.000 0.293 189 I C -0.451 175.638 176.117 -0.047 0.000 0.992 189 I CA -0.356 60.904 61.300 -0.066 0.000 1.149 189 I CB 1.721 39.650 38.000 -0.119 0.000 1.315 189 I HN 0.657 nan 8.210 nan 0.000 0.446 190 C N 5.402 124.737 119.300 0.058 0.000 2.971 190 C HA 0.516 4.976 4.460 -0.000 0.000 0.310 190 C C -2.674 172.314 174.990 -0.004 0.000 1.285 190 C CA -1.805 57.220 59.018 0.011 0.000 1.593 190 C CB 1.848 29.671 27.740 0.139 0.000 2.076 190 C HN 0.414 nan 8.230 nan 0.000 0.472 191 P HA 0.403 nan 4.420 nan 0.000 0.271 191 P C -0.599 176.699 177.300 -0.003 0.000 1.226 191 P CA 0.817 63.882 63.100 -0.057 0.000 0.765 191 P CB 0.465 31.873 31.700 -0.485 0.000 0.835 192 A N 2.954 125.792 122.820 0.030 0.000 2.532 192 A HA 0.880 5.200 4.320 -0.000 0.000 0.290 192 A C -0.782 176.764 177.584 -0.064 0.000 1.143 192 A CA -0.382 51.526 52.037 -0.215 0.000 0.728 192 A CB 1.271 19.899 19.000 -0.620 0.000 1.317 192 A HN 0.378 nan 8.150 nan 0.000 0.414 193 T N 1.016 115.466 114.554 -0.173 0.000 2.900 193 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 193 T C -0.561 174.007 174.700 -0.220 0.000 1.044 193 T CA -0.381 61.656 62.100 -0.106 0.000 0.995 193 T CB 1.058 69.900 68.868 -0.044 0.000 1.072 193 T HN 0.426 nan 8.240 nan 0.000 0.473 194 I N 3.323 123.790 120.570 -0.172 0.000 2.329 194 I HA 0.183 4.353 4.170 -0.000 0.000 0.295 194 I C 1.608 177.617 176.117 -0.181 0.000 1.109 194 I CA 0.187 61.348 61.300 -0.231 0.000 1.297 194 I CB 0.084 37.989 38.000 -0.158 0.000 1.433 194 I HN 0.981 nan 8.210 nan 0.000 0.509 195 G N 4.877 113.523 108.800 -0.257 0.000 2.464 195 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 195 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 195 G C 0.349 175.191 174.900 -0.096 0.000 1.138 195 G CA 0.449 45.442 45.100 -0.179 0.000 0.793 195 G HN 0.574 nan 8.290 nan 0.000 0.539 196 D N -2.002 118.313 120.400 -0.141 0.000 2.648 196 D HA 0.422 5.062 4.640 -0.000 0.000 0.244 196 D C -1.409 174.875 176.300 -0.026 0.000 1.244 196 D CA -0.428 53.549 54.000 -0.039 0.000 0.772 196 D CB 1.795 42.623 40.800 0.046 0.000 1.379 196 D HN -0.082 nan 8.370 nan 0.000 0.428 197 V N 1.983 121.974 119.914 0.127 0.000 2.638 197 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 197 V C -0.733 175.523 176.094 0.269 0.000 1.052 197 V CA -0.730 61.684 62.300 0.189 0.000 0.885 197 V CB 1.777 33.667 31.823 0.112 0.000 0.999 197 V HN 0.556 nan 8.190 nan 0.000 0.424 198 K N 3.595 124.198 120.400 0.338 0.000 2.705 198 K HA 0.681 5.001 4.320 -0.000 0.000 0.238 198 K C 0.352 177.019 176.600 0.110 0.000 0.996 198 K CA 0.586 56.981 56.287 0.180 0.000 1.007 198 K CB 0.897 33.431 32.500 0.057 0.000 1.206 198 K HN 1.126 nan 8.250 nan 0.000 0.488 199 G N 3.582 112.425 108.800 0.072 0.000 2.574 199 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.301 199 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.301 199 G C 0.209 175.159 174.900 0.083 0.000 1.166 199 G CA 0.524 45.655 45.100 0.051 0.000 0.971 199 G HN 0.745 nan 8.290 nan 0.000 0.542 200 D N 2.026 122.507 120.400 0.135 0.000 2.342 200 D HA 0.205 4.845 4.640 -0.000 0.000 0.221 200 D C 0.554 177.067 176.300 0.355 0.000 1.101 200 D CA 0.623 54.792 54.000 0.282 0.000 0.837 200 D CB 0.139 41.132 40.800 0.322 0.000 0.938 200 D HN 0.703 nan 8.370 nan 0.000 0.508 201 E N 0.040 120.405 120.200 0.275 0.000 2.221 201 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 201 E C -0.498 176.355 176.600 0.421 0.000 0.933 201 E CA -1.234 55.380 56.400 0.356 0.000 0.809 201 E CB 2.978 32.888 29.700 0.350 0.000 1.190 201 E HN 0.052 nan 8.360 nan 0.000 0.406 202 V N -1.484 118.632 119.914 0.338 0.000 2.876 202 V HA 0.382 4.502 4.120 -0.000 0.000 0.312 202 V C -0.775 175.168 176.094 -0.252 0.000 1.085 202 V CA -0.907 61.403 62.300 0.017 0.000 0.945 202 V CB 1.825 33.498 31.823 -0.250 0.000 1.017 202 V HN 0.793 nan 8.190 nan 0.000 0.428 203 H N 4.619 123.145 119.070 -0.908 0.000 2.641 203 H HA 0.514 5.070 4.556 -0.000 0.000 0.295 203 H C -0.942 173.956 175.328 -0.718 0.000 1.070 203 H CA -1.006 54.278 56.048 -1.273 0.000 1.257 203 H CB 1.132 29.854 29.762 -1.734 0.000 1.393 203 H HN 0.575 nan 8.280 nan 0.000 0.464 204 I N 5.418 125.574 120.570 -0.690 0.000 2.371 204 I HA 0.031 4.200 4.170 -0.000 0.000 0.290 204 I C 0.880 176.513 176.117 -0.806 0.000 1.028 204 I CA -0.085 60.750 61.300 -0.774 0.000 1.345 204 I CB 0.833 38.255 38.000 -0.963 0.000 1.407 204 I HN 0.577 nan 8.210 nan 0.000 0.501 205 T N 3.386 117.545 114.554 -0.659 0.000 2.863 205 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 205 T C -0.643 173.838 174.700 -0.366 0.000 1.009 205 T CA -0.608 61.249 62.100 -0.404 0.000 0.989 205 T CB 1.223 69.903 68.868 -0.314 0.000 1.004 205 T HN 0.098 nan 8.240 nan 0.000 0.455 206 F N 1.729 121.622 119.950 -0.095 0.000 2.391 206 F HA 0.341 4.868 4.527 -0.000 0.000 0.359 206 F C 0.448 176.303 175.800 0.091 0.000 1.122 206 F CA -1.007 56.988 58.000 -0.009 0.000 1.120 206 F CB 0.556 39.528 39.000 -0.047 0.000 1.142 206 F HN 0.535 nan 8.300 nan 0.000 0.483 207 D N 2.447 122.955 120.400 0.180 0.000 2.502 207 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 207 D C 1.204 177.595 176.300 0.152 0.000 1.188 207 D CA 1.531 55.630 54.000 0.164 0.000 0.890 207 D CB 0.538 41.448 40.800 0.183 0.000 1.140 207 D HN 0.853 nan 8.370 nan 0.000 0.505 208 G N 1.174 110.006 108.800 0.054 0.000 2.176 208 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 208 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 208 G C -0.129 174.575 174.900 -0.326 0.000 0.979 208 G CA -0.167 44.846 45.100 -0.145 0.000 0.641 208 G HN 0.451 nan 8.290 nan 0.000 0.530 209 W N 0.978 122.263 121.300 -0.026 0.000 2.762 209 W HA 0.689 5.349 4.660 -0.000 0.000 0.355 209 W C 0.984 177.544 176.519 0.068 0.000 1.124 209 W CA -0.231 57.079 57.345 -0.058 0.000 1.141 209 W CB 1.053 30.335 29.460 -0.296 0.000 1.432 209 W HN 0.459 nan 8.180 nan 0.000 0.586 210 S N -0.067 115.901 115.700 0.447 0.000 2.593 210 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 210 S C 1.131 175.951 174.600 0.366 0.000 1.334 210 S CA -0.031 58.375 58.200 0.344 0.000 1.015 210 S CB 1.037 64.430 63.200 0.321 0.000 0.912 210 S HN 0.836 nan 8.310 nan 0.000 0.541 211 G N 0.377 109.313 108.800 0.227 0.000 2.586 211 G HA2 0.081 4.041 3.960 -0.000 0.000 0.215 211 G HA3 0.081 4.041 3.960 -0.000 0.000 0.215 211 G C 1.326 176.330 174.900 0.173 0.000 1.128 211 G CA 0.426 45.639 45.100 0.189 0.000 0.774 211 G HN 1.134 nan 8.290 nan 0.000 0.543 212 A N 0.089 122.991 122.820 0.137 0.000 2.125 212 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 212 A C 1.778 179.230 177.584 -0.220 0.000 1.156 212 A CA 0.842 52.840 52.037 -0.066 0.000 0.671 212 A CB -0.362 18.521 19.000 -0.193 0.000 0.794 212 A HN 0.352 nan 8.150 nan 0.000 0.459 213 F N 0.105 120.043 119.950 -0.019 0.000 2.746 213 F HA 0.154 4.681 4.527 -0.000 0.000 0.297 213 F C 0.210 176.012 175.800 0.004 0.000 1.113 213 F CA -0.813 57.087 58.000 -0.166 0.000 1.367 213 F CB -0.069 38.615 39.000 -0.526 0.000 1.111 213 F HN 0.027 nan 8.300 nan 0.000 0.590 214 D N 0.061 120.626 120.400 0.275 0.000 2.378 214 D HA 0.220 4.860 4.640 -0.000 0.000 0.238 214 D C -0.570 175.893 176.300 0.270 0.000 1.180 214 D CA 0.817 54.927 54.000 0.183 0.000 0.895 214 D CB 0.307 41.118 40.800 0.019 0.000 1.192 214 D HN 0.202 nan 8.370 nan 0.000 0.438 215 Y N -2.844 117.563 120.300 0.178 0.000 2.620 215 Y HA 0.482 5.032 4.550 -0.000 0.000 0.331 215 Y C -1.947 174.087 175.900 0.223 0.000 1.173 215 Y CA -1.702 56.538 58.100 0.233 0.000 1.076 215 Y CB 0.114 38.690 38.460 0.194 0.000 1.336 215 Y HN 0.331 nan 8.280 nan 0.000 0.459 216 W N 2.292 123.862 121.300 0.450 0.000 2.449 216 W HA 0.683 5.343 4.660 -0.000 0.000 0.331 216 W C -0.227 176.463 176.519 0.285 0.000 1.119 216 W CA 0.132 57.652 57.345 0.292 0.000 1.240 216 W CB 1.803 31.335 29.460 0.121 0.000 1.251 216 W HN 1.036 nan 8.180 nan 0.000 0.576 217 C N 0.826 120.396 119.300 0.449 0.000 3.321 217 C HA 0.555 5.015 4.460 -0.000 0.000 0.329 217 C C -0.713 174.398 174.990 0.201 0.000 1.394 217 C CA -1.592 57.591 59.018 0.276 0.000 1.291 217 C CB 1.038 28.933 27.740 0.258 0.000 1.606 217 C HN 0.537 nan 8.230 nan 0.000 0.463 218 K N 1.153 121.617 120.400 0.107 0.000 2.295 218 K HA 0.157 4.477 4.320 -0.000 0.000 0.270 218 K C 0.852 177.473 176.600 0.034 0.000 1.011 218 K CA 0.013 56.340 56.287 0.067 0.000 0.953 218 K CB 0.339 32.813 32.500 -0.044 0.000 0.956 218 K HN 1.003 nan 8.250 nan 0.000 0.477 219 Y N 0.665 121.011 120.300 0.078 0.000 2.315 219 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 219 Y C 0.948 176.924 175.900 0.128 0.000 1.154 219 Y CA 1.392 59.562 58.100 0.118 0.000 1.229 219 Y CB -0.323 38.283 38.460 0.244 0.000 0.980 219 Y HN 0.567 nan 8.280 nan 0.000 0.540 220 D N 0.331 120.345 120.400 -0.643 0.000 2.336 220 D HA 0.054 4.694 4.640 -0.000 0.000 0.228 220 D C 0.392 176.568 176.300 -0.206 0.000 1.120 220 D CA 0.170 53.905 54.000 -0.442 0.000 0.839 220 D CB -0.404 40.008 40.800 -0.646 0.000 0.932 220 D HN 0.254 nan 8.370 nan 0.000 0.509 221 S N 0.387 116.003 115.700 -0.141 0.000 2.558 221 S HA 0.018 4.488 4.470 -0.000 0.000 0.288 221 S C 1.133 175.643 174.600 -0.150 0.000 1.318 221 S CA -0.440 57.695 58.200 -0.107 0.000 1.056 221 S CB 0.679 63.845 63.200 -0.056 0.000 0.853 221 S HN 0.061 nan 8.310 nan 0.000 0.505 222 R N 2.401 122.807 120.500 -0.156 0.000 2.310 222 R HA 0.126 4.466 4.340 -0.000 0.000 0.202 222 R C 0.078 176.144 176.300 -0.389 0.000 0.933 222 R CA 0.214 56.173 56.100 -0.235 0.000 1.054 222 R CB -0.479 29.762 30.300 -0.098 0.000 0.985 222 R HN 0.631 nan 8.270 nan 0.000 0.489 223 D N 0.809 121.035 120.400 -0.291 0.000 2.349 223 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 223 D C 0.813 176.911 176.300 -0.337 0.000 1.063 223 D CA 0.207 54.076 54.000 -0.219 0.000 0.847 223 D CB 0.499 41.286 40.800 -0.022 0.000 0.933 223 D HN 0.308 nan 8.370 nan 0.000 0.513 224 I N -2.614 117.610 120.570 -0.577 0.000 2.569 224 I HA 0.617 4.786 4.170 -0.000 0.000 0.296 224 I C -1.087 174.591 176.117 -0.732 0.000 1.028 224 I CA -0.979 60.112 61.300 -0.349 0.000 1.082 224 I CB 1.751 39.753 38.000 0.002 0.000 1.264 224 I HN -0.401 nan 8.210 nan 0.000 0.429 225 F N 3.310 123.132 119.950 -0.213 0.000 2.613 225 F HA 0.690 5.217 4.527 -0.000 0.000 0.314 225 F C -2.541 172.629 175.800 -1.049 0.000 1.075 225 F CA -2.457 55.094 58.000 -0.750 0.000 0.945 225 F CB 1.727 40.238 39.000 -0.814 0.000 1.310 225 F HN 0.294 nan 8.300 nan 0.000 0.467 226 P HA 0.226 nan 4.420 nan 0.000 0.274 226 P C -0.845 176.303 177.300 -0.254 0.000 1.231 226 P CA -0.242 62.373 63.100 -0.808 0.000 0.790 226 P CB 0.906 32.281 31.700 -0.542 0.000 0.951 227 A N 1.501 124.109 122.820 -0.354 0.000 2.546 227 A HA 0.384 4.703 4.320 -0.000 0.000 0.243 227 A C 1.477 178.915 177.584 -0.243 0.000 1.063 227 A CA 0.994 52.636 52.037 -0.659 0.000 0.757 227 A CB -1.577 16.489 19.000 -1.558 0.000 0.991 227 A HN 0.893 nan 8.150 nan 0.000 0.503 228 G N 0.756 109.616 108.800 0.100 0.000 2.213 228 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 228 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.226 228 G C 1.033 176.033 174.900 0.167 0.000 0.992 228 G CA 0.676 45.896 45.100 0.200 0.000 0.632 228 G HN 1.141 nan 8.290 nan 0.000 0.511 229 W N 1.001 122.297 121.300 -0.007 0.000 2.335 229 W HA -0.189 4.471 4.660 -0.000 0.000 0.311 229 W C 2.306 178.766 176.519 -0.099 0.000 1.213 229 W CA 2.227 59.530 57.345 -0.071 0.000 1.274 229 W CB -0.845 28.540 29.460 -0.125 0.000 1.148 229 W HN 0.377 nan 8.180 nan 0.000 0.498 230 C N 0.487 119.852 119.300 0.107 0.000 2.413 230 C HA -0.211 4.248 4.460 -0.000 0.000 0.276 230 C C 2.784 177.724 174.990 -0.083 0.000 1.248 230 C CA 1.587 60.589 59.018 -0.027 0.000 1.742 230 C CB -1.482 26.272 27.740 0.023 0.000 2.017 230 C HN 0.362 nan 8.230 nan 0.000 0.481 231 R N 0.909 121.410 120.500 0.002 0.000 2.081 231 R HA -0.042 4.297 4.340 -0.000 0.000 0.235 231 R C 1.970 178.222 176.300 -0.079 0.000 1.131 231 R CA 1.608 57.707 56.100 -0.001 0.000 0.960 231 R CB -0.719 29.631 30.300 0.083 0.000 0.856 231 R HN 0.534 nan 8.270 nan 0.000 0.436 232 L N -0.354 120.783 121.223 -0.143 0.000 2.141 232 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 232 L C 1.902 178.592 176.870 -0.299 0.000 1.094 232 L CA 1.814 56.526 54.840 -0.212 0.000 0.763 232 L CB -0.488 41.412 42.059 -0.264 0.000 0.908 232 L HN 0.452 nan 8.230 nan 0.000 0.437 233 T N -4.552 109.750 114.554 -0.421 0.000 3.086 233 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 233 T C 1.376 175.949 174.700 -0.213 0.000 1.074 233 T CA 0.396 62.258 62.100 -0.397 0.000 0.988 233 T CB 0.644 69.136 68.868 -0.627 0.000 0.988 233 T HN 0.412 nan 8.240 nan 0.000 0.530 234 G N 1.203 109.908 108.800 -0.158 0.000 2.143 234 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 234 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 234 G C -0.138 174.716 174.900 -0.076 0.000 0.991 234 G CA 0.210 45.257 45.100 -0.088 0.000 0.689 234 G HN 0.631 nan 8.290 nan 0.000 0.522 235 D N -0.844 119.492 120.400 -0.108 0.000 2.440 235 D HA 0.541 5.181 4.640 -0.000 0.000 0.269 235 D C 0.554 176.798 176.300 -0.093 0.000 1.249 235 D CA -0.102 53.837 54.000 -0.102 0.000 1.055 235 D CB 1.360 42.085 40.800 -0.124 0.000 1.104 235 D HN 0.155 nan 8.370 nan 0.000 0.561 236 V N 1.982 121.813 119.914 -0.139 0.000 2.384 236 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 236 V C -0.203 175.803 176.094 -0.147 0.000 1.020 236 V CA -0.781 61.448 62.300 -0.117 0.000 0.850 236 V CB 1.404 33.173 31.823 -0.091 0.000 0.987 236 V HN 0.308 nan 8.190 nan 0.000 0.436 237 L N 5.473 126.626 121.223 -0.115 0.000 2.287 237 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 237 L C 0.206 176.944 176.870 -0.220 0.000 1.022 237 L CA 0.101 54.847 54.840 -0.155 0.000 0.814 237 L CB 1.385 43.369 42.059 -0.126 0.000 1.217 237 L HN 0.581 nan 8.230 nan 0.000 0.420 238 Q N 6.208 125.877 119.800 -0.218 0.000 2.392 238 Q HA 0.317 4.656 4.340 -0.000 0.000 0.262 238 Q C -2.243 173.543 176.000 -0.357 0.000 1.003 238 Q CA -1.472 54.209 55.803 -0.202 0.000 0.888 238 Q CB 0.325 28.986 28.738 -0.129 0.000 1.260 238 Q HN 0.490 nan 8.270 nan 0.000 0.435 239 P HA 0.278 nan 4.420 nan 0.000 0.276 239 P C -2.503 174.609 177.300 -0.314 0.000 1.252 239 P CA -1.613 61.240 63.100 -0.412 0.000 0.802 239 P CB -0.247 31.337 31.700 -0.193 0.000 1.035 240 P HA 0.059 nan 4.420 nan 0.000 0.268 240 P C 0.515 177.734 177.300 -0.135 0.000 1.208 240 P CA 0.414 63.392 63.100 -0.204 0.000 0.777 240 P CB -0.048 31.535 31.700 -0.194 0.000 0.875 241 G N 0.660 109.332 108.800 -0.214 0.000 2.432 241 G HA2 0.154 4.113 3.960 -0.000 0.000 0.239 241 G HA3 0.154 4.113 3.960 -0.000 0.000 0.239 241 G C 0.234 174.783 174.900 -0.584 0.000 1.291 241 G CA -0.237 44.344 45.100 -0.865 0.000 0.863 241 G HN 0.421 nan 8.290 nan 0.000 0.560 242 T N 0.588 114.788 114.554 -0.589 0.000 3.287 242 T HA 0.397 4.747 4.350 -0.000 0.000 0.253 242 T C 0.755 175.242 174.700 -0.356 0.000 0.975 242 T CA 0.203 62.095 62.100 -0.347 0.000 0.912 242 T CB -0.535 68.191 68.868 -0.237 0.000 1.071 242 T HN 0.800 nan 8.240 nan 0.000 0.578 243 S N 0.000 115.427 115.700 -0.455 0.000 2.498 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 243 S CA 0.000 58.007 58.200 -0.322 0.000 1.107 243 S CB 0.000 62.979 63.200 -0.368 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517