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 3l71_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 E N -1.117 119.081 120.200 -0.003 0.000 8.933 2 E HA -0.030 4.320 4.350 -0.000 0.000 0.476 2 E C 0.189 176.780 176.600 -0.016 0.000 1.294 2 E CA 0.076 56.471 56.400 -0.008 0.000 2.268 2 E CB -0.506 29.193 29.700 -0.002 0.000 1.014 2 E HN 1.524 nan 8.360 nan 0.000 0.263 3 L N -1.080 120.128 121.223 -0.025 0.000 1.712 3 L HA -0.224 4.116 4.340 -0.000 0.000 0.402 3 L C 0.216 177.044 176.870 -0.071 0.000 1.004 3 L CA 2.177 56.989 54.840 -0.046 0.000 1.208 3 L CB -0.753 41.286 42.059 -0.034 0.000 0.528 3 L HN 0.602 nan 8.230 nan 0.000 0.369 4 E N 2.119 122.240 120.200 -0.132 0.000 2.331 4 E HA 0.705 5.055 4.350 -0.000 0.000 0.275 4 E C -1.194 175.203 176.600 -0.338 0.000 0.895 4 E CA -1.291 55.006 56.400 -0.173 0.000 0.753 4 E CB 2.348 31.984 29.700 -0.107 0.000 1.216 4 E HN 0.320 nan 8.360 nan 0.000 0.434 5 L N 2.576 123.657 121.223 -0.237 0.000 2.305 5 L HA 0.326 4.666 4.340 -0.000 0.000 0.281 5 L C -1.110 175.733 176.870 -0.045 0.000 1.085 5 L CA -0.017 54.683 54.840 -0.233 0.000 0.813 5 L CB 0.334 42.208 42.059 -0.308 0.000 1.157 5 L HN 0.614 nan 8.230 nan 0.000 0.436 6 H N 5.492 124.666 119.070 0.173 0.000 2.488 6 H HA 0.412 4.968 4.556 -0.000 0.000 0.322 6 H C -1.979 173.565 175.328 0.359 0.000 1.078 6 H CA -1.876 54.316 56.048 0.241 0.000 1.260 6 H CB 0.691 30.533 29.762 0.133 0.000 1.425 6 H HN 0.593 nan 8.280 nan 0.000 0.471 7 P HA 0.018 nan 4.420 nan 0.000 0.270 7 P C -2.488 174.975 177.300 0.273 0.000 1.227 7 P CA -1.027 62.304 63.100 0.385 0.000 0.788 7 P CB 0.536 32.399 31.700 0.272 0.000 0.926 8 P HA 0.316 nan 4.420 nan 0.000 0.284 8 P C -1.171 176.087 177.300 -0.070 0.000 1.287 8 P CA -0.708 62.366 63.100 -0.044 0.000 0.824 8 P CB 0.848 32.391 31.700 -0.262 0.000 1.180 9 A N 1.026 123.770 122.820 -0.127 0.000 2.366 9 A HA 0.509 4.829 4.320 -0.000 0.000 0.322 9 A C -0.348 177.140 177.584 -0.160 0.000 1.397 9 A CA -0.517 51.516 52.037 -0.007 0.000 0.984 9 A CB -1.048 17.973 19.000 0.035 0.000 1.149 9 A HN 0.309 nan 8.150 nan 0.000 0.540 10 F N 3.290 123.174 119.950 -0.111 0.000 2.410 10 F HA 0.370 4.897 4.527 -0.000 0.000 0.334 10 F C -1.311 174.224 175.800 -0.440 0.000 1.134 10 F CA -1.817 55.926 58.000 -0.428 0.000 1.227 10 F CB 0.713 39.148 39.000 -0.941 0.000 1.194 10 F HN 0.415 nan 8.300 nan 0.000 0.571 11 P HA 0.031 nan 4.420 nan 0.000 0.231 11 P C -1.176 176.013 177.300 -0.185 0.000 1.811 11 P CA -0.285 62.731 63.100 -0.140 0.000 1.051 11 P CB -0.492 31.146 31.700 -0.104 0.000 1.951 12 W N 1.318 122.528 121.300 -0.149 0.000 2.170 12 W HA 0.034 4.694 4.660 -0.000 0.000 0.342 12 W C 1.932 178.272 176.519 -0.298 0.000 1.294 12 W CA 0.075 57.222 57.345 -0.330 0.000 1.246 12 W CB -0.126 28.911 29.460 -0.706 0.000 1.156 12 W HN 0.267 nan 8.180 nan 0.000 0.572 13 S N 0.397 116.108 115.700 0.019 0.000 2.555 13 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 13 S C 0.989 175.655 174.600 0.110 0.000 0.978 13 S CA 1.188 59.425 58.200 0.061 0.000 0.934 13 S CB -0.762 62.499 63.200 0.102 0.000 0.766 13 S HN 0.697 nan 8.310 nan 0.000 0.533 14 H N -1.744 117.446 119.070 0.201 0.000 2.581 14 H HA 0.461 5.017 4.556 -0.000 0.000 0.275 14 H C 1.352 176.812 175.328 0.220 0.000 1.126 14 H CA 0.116 56.278 56.048 0.189 0.000 1.097 14 H CB -0.262 29.532 29.762 0.054 0.000 1.626 14 H HN 0.399 nan 8.280 nan 0.000 0.565 15 G N 1.016 109.855 108.800 0.066 0.000 2.453 15 G HA2 0.019 3.979 3.960 -0.000 0.000 0.215 15 G HA3 0.019 3.979 3.960 -0.000 0.000 0.215 15 G C 1.014 175.989 174.900 0.125 0.000 1.147 15 G CA 0.271 45.444 45.100 0.122 0.000 0.802 15 G HN 0.484 nan 8.290 nan 0.000 0.535 16 G N 1.042 109.906 108.800 0.106 0.000 2.432 16 G HA2 0.350 4.310 3.960 -0.000 0.000 0.239 16 G HA3 0.350 4.310 3.960 -0.000 0.000 0.239 16 G C -0.524 174.421 174.900 0.075 0.000 1.291 16 G CA -0.317 44.831 45.100 0.079 0.000 0.863 16 G HN 0.075 nan 8.290 nan 0.000 0.560 17 P HA -0.097 nan 4.420 nan 0.000 0.219 17 P C 1.263 178.570 177.300 0.011 0.000 1.146 17 P CA 1.013 64.124 63.100 0.019 0.000 0.808 17 P CB 0.284 31.990 31.700 0.010 0.000 0.779 18 L N -0.463 120.777 121.223 0.027 0.000 2.667 18 L HA 0.151 4.491 4.340 -0.000 0.000 0.232 18 L C 0.727 177.628 176.870 0.052 0.000 1.138 18 L CA -0.082 54.773 54.840 0.025 0.000 0.921 18 L CB -0.012 42.059 42.059 0.020 0.000 1.180 18 L HN -0.035 nan 8.230 nan 0.000 0.487 19 S N -0.148 115.603 115.700 0.086 0.000 2.429 19 S HA 0.717 5.187 4.470 -0.000 0.000 0.302 19 S C 0.222 174.962 174.600 0.233 0.000 1.115 19 S CA -0.751 57.528 58.200 0.131 0.000 1.095 19 S CB 2.106 65.382 63.200 0.125 0.000 0.987 19 S HN 0.134 nan 8.310 nan 0.000 0.474 20 A N 4.026 126.977 122.820 0.218 0.000 2.256 20 A HA 0.609 4.929 4.320 -0.000 0.000 0.276 20 A C 0.314 178.093 177.584 0.326 0.000 1.259 20 A CA -0.680 51.545 52.037 0.313 0.000 0.813 20 A CB -0.116 19.004 19.000 0.200 0.000 1.200 20 A HN 0.901 nan 8.150 nan 0.000 0.506 21 L N -0.384 121.009 121.223 0.282 0.000 2.399 21 L HA 0.256 4.596 4.340 -0.000 0.000 0.266 21 L C -0.168 176.872 176.870 0.284 0.000 1.114 21 L CA -0.404 54.544 54.840 0.179 0.000 0.804 21 L CB 0.850 42.899 42.059 -0.017 0.000 1.146 21 L HN 0.766 nan 8.230 nan 0.000 0.451 22 D N 0.092 120.621 120.400 0.215 0.000 2.393 22 D HA 0.061 4.701 4.640 -0.000 0.000 0.232 22 D C 1.120 177.523 176.300 0.172 0.000 1.192 22 D CA 0.103 54.207 54.000 0.172 0.000 0.882 22 D CB 0.444 41.320 40.800 0.126 0.000 1.038 22 D HN 0.410 nan 8.370 nan 0.000 0.499 23 H N 1.742 120.790 119.070 -0.037 0.000 2.489 23 H HA -0.081 4.475 4.556 -0.000 0.000 0.293 23 H C 1.469 176.737 175.328 -0.101 0.000 1.066 23 H CA 0.688 56.680 56.048 -0.093 0.000 1.305 23 H CB 0.555 30.257 29.762 -0.099 0.000 1.386 23 H HN 0.362 nan 8.280 nan 0.000 0.551 24 S N 0.003 115.729 115.700 0.043 0.000 2.368 24 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 24 S C 2.326 176.886 174.600 -0.067 0.000 1.029 24 S CA 1.070 59.251 58.200 -0.032 0.000 0.988 24 S CB -0.126 63.057 63.200 -0.028 0.000 0.838 24 S HN 0.344 nan 8.310 nan 0.000 0.462 25 S N 0.967 116.652 115.700 -0.025 0.000 2.383 25 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 25 S C 1.905 176.497 174.600 -0.013 0.000 1.026 25 S CA 0.986 59.172 58.200 -0.023 0.000 0.981 25 S CB -0.371 62.864 63.200 0.057 0.000 0.818 25 S HN 0.291 nan 8.310 nan 0.000 0.472 26 V N 2.320 122.220 119.914 -0.024 0.000 2.295 26 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 26 V C 2.691 178.791 176.094 0.010 0.000 1.049 26 V CA 2.170 64.460 62.300 -0.017 0.000 1.024 26 V CB -0.776 30.889 31.823 -0.264 0.000 0.648 26 V HN 0.494 nan 8.190 nan 0.000 0.447 27 R N -0.075 120.380 120.500 -0.075 0.000 2.091 27 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 27 R C 2.543 178.847 176.300 0.007 0.000 1.136 27 R CA 1.740 57.812 56.100 -0.047 0.000 0.959 27 R CB -0.169 30.026 30.300 -0.176 0.000 0.856 27 R HN 0.447 nan 8.270 nan 0.000 0.437 28 R N -0.817 119.612 120.500 -0.118 0.000 2.066 28 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 28 R C 2.406 178.653 176.300 -0.087 0.000 1.131 28 R CA 1.269 57.227 56.100 -0.236 0.000 0.955 28 R CB -0.579 29.322 30.300 -0.664 0.000 0.851 28 R HN 0.384 nan 8.270 nan 0.000 0.432 29 G N 0.892 109.669 108.800 -0.037 0.000 2.475 29 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 29 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 29 G C 1.219 175.890 174.900 -0.382 0.000 1.125 29 G CA 0.572 45.667 45.100 -0.008 0.000 0.755 29 G HN 0.312 nan 8.290 nan 0.000 0.565 30 F N 1.268 120.838 119.950 -0.634 0.000 2.146 30 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 30 F C 2.803 178.341 175.800 -0.437 0.000 1.096 30 F CA 1.839 59.261 58.000 -0.962 0.000 1.275 30 F CB -0.359 38.417 39.000 -0.373 0.000 1.008 30 F HN 0.228 nan 8.300 nan 0.000 0.480 31 Q N 0.067 119.633 119.800 -0.389 0.000 2.030 31 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 31 Q C 2.347 178.148 176.000 -0.331 0.000 0.986 31 Q CA 2.234 57.822 55.803 -0.359 0.000 0.843 31 Q CB -0.642 28.083 28.738 -0.021 0.000 0.904 31 Q HN 0.368 nan 8.270 nan 0.000 0.420 32 V N 0.466 120.282 119.914 -0.164 0.000 2.231 32 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 32 V C 2.004 177.963 176.094 -0.225 0.000 1.058 32 V CA 2.320 64.544 62.300 -0.127 0.000 1.022 32 V CB -0.882 30.938 31.823 -0.006 0.000 0.640 32 V HN 0.405 nan 8.190 nan 0.000 0.445 33 Y N 1.325 121.397 120.300 -0.380 0.000 2.081 33 Y HA -0.325 4.225 4.550 -0.000 0.000 0.280 33 Y C 2.724 178.390 175.900 -0.389 0.000 1.163 33 Y CA 2.514 60.414 58.100 -0.333 0.000 1.135 33 Y CB -0.487 37.737 38.460 -0.393 0.000 0.970 33 Y HN 0.182 nan 8.280 nan 0.000 0.498 34 K N -0.079 119.837 120.400 -0.808 0.000 2.044 34 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 34 K C 1.954 178.218 176.600 -0.561 0.000 1.049 34 K CA 2.356 58.153 56.287 -0.817 0.000 0.927 34 K CB -0.279 31.643 32.500 -0.964 0.000 0.713 34 K HN 0.547 nan 8.250 nan 0.000 0.443 35 Q N -0.623 118.917 119.800 -0.433 0.000 2.424 35 Q HA 0.025 4.365 4.340 -0.000 0.000 0.204 35 Q C 1.437 177.278 176.000 -0.264 0.000 0.933 35 Q CA 0.282 55.907 55.803 -0.297 0.000 0.929 35 Q CB 0.890 29.491 28.738 -0.228 0.000 1.037 35 Q HN 0.152 nan 8.270 nan 0.000 0.511 36 V N -1.795 117.946 119.914 -0.288 0.000 3.264 36 V HA -0.108 4.012 4.120 -0.000 0.000 0.217 36 V C 1.831 177.810 176.094 -0.192 0.000 1.236 36 V CA 0.488 62.658 62.300 -0.215 0.000 1.287 36 V CB -0.182 31.534 31.823 -0.179 0.000 1.241 36 V HN 0.330 nan 8.190 nan 0.000 0.518 37 C N 1.603 120.798 119.300 -0.175 0.000 2.440 37 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 37 C C 3.100 177.988 174.990 -0.170 0.000 1.295 37 C CA 1.150 60.156 59.018 -0.020 0.000 1.738 37 C CB -1.191 26.678 27.740 0.215 0.000 1.987 37 C HN 0.728 nan 8.230 nan 0.000 0.492 38 S N 1.786 117.062 115.700 -0.707 0.000 2.584 38 S HA 0.008 4.478 4.470 -0.000 0.000 0.240 38 S C 1.645 176.059 174.600 -0.309 0.000 0.975 38 S CA 1.118 58.895 58.200 -0.705 0.000 0.949 38 S CB -0.385 62.201 63.200 -1.022 0.000 0.761 38 S HN 0.647 nan 8.310 nan 0.000 0.536 39 A N -0.059 122.615 122.820 -0.243 0.000 2.016 39 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 39 A C 2.064 179.544 177.584 -0.174 0.000 1.162 39 A CA 1.057 52.980 52.037 -0.191 0.000 0.662 39 A CB -0.720 18.192 19.000 -0.147 0.000 0.812 39 A HN 0.763 nan 8.150 nan 0.000 0.450 40 C N -2.318 116.910 119.300 -0.120 0.000 3.480 40 C HA 0.326 4.786 4.460 -0.000 0.000 0.480 40 C C 0.409 175.364 174.990 -0.058 0.000 1.410 40 C CA -0.783 58.203 59.018 -0.054 0.000 2.172 40 C CB -0.654 27.005 27.740 -0.135 0.000 3.162 40 C HN 0.513 nan 8.230 nan 0.000 0.635 41 H N 2.435 121.593 119.070 0.147 0.000 2.517 41 H HA 0.417 4.973 4.556 -0.000 0.000 0.317 41 H C 0.248 175.754 175.328 0.296 0.000 1.080 41 H CA 0.449 56.639 56.048 0.238 0.000 1.301 41 H CB 1.550 31.487 29.762 0.292 0.000 1.425 41 H HN 0.418 nan 8.280 nan 0.000 0.471 42 S N 2.507 118.441 115.700 0.391 0.000 2.652 42 S HA 0.427 4.897 4.470 -0.000 0.000 0.270 42 S C 0.435 175.232 174.600 0.328 0.000 1.243 42 S CA -0.908 57.486 58.200 0.324 0.000 0.999 42 S CB 1.576 64.910 63.200 0.223 0.000 0.973 42 S HN 0.711 nan 8.310 nan 0.000 0.544 43 M N 1.761 121.534 119.600 0.288 0.000 3.600 43 M HA 0.271 4.751 4.480 -0.000 0.000 0.397 43 M C -0.630 175.729 176.300 0.097 0.000 1.860 43 M CA -0.288 55.117 55.300 0.174 0.000 0.514 43 M CB 0.358 33.044 32.600 0.143 0.000 1.473 43 M HN 0.713 nan 8.290 nan 0.000 0.485 44 D N 0.796 121.198 120.400 0.002 0.000 2.203 44 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 44 D C 0.648 176.697 176.300 -0.418 0.000 0.997 44 D CA 1.967 55.820 54.000 -0.245 0.000 0.863 44 D CB -0.074 40.451 40.800 -0.459 0.000 0.928 44 D HN 0.632 nan 8.370 nan 0.000 0.458 45 Y N -0.163 120.103 120.300 -0.057 0.000 2.466 45 Y HA 0.160 4.710 4.550 -0.000 0.000 0.272 45 Y C 0.602 176.457 175.900 -0.074 0.000 1.169 45 Y CA -0.220 57.842 58.100 -0.063 0.000 1.285 45 Y CB 0.538 38.921 38.460 -0.128 0.000 1.078 45 Y HN -0.274 nan 8.280 nan 0.000 0.523 46 V N 0.277 120.099 119.914 -0.154 0.000 2.581 46 V HA 0.811 4.931 4.120 -0.000 0.000 0.303 46 V C 0.002 175.509 176.094 -0.978 0.000 1.041 46 V CA -1.192 60.775 62.300 -0.555 0.000 0.907 46 V CB 1.354 32.744 31.823 -0.721 0.000 0.994 46 V HN 0.112 nan 8.190 nan 0.000 0.442 47 A N 2.290 124.528 122.820 -0.971 0.000 2.384 47 A HA 0.807 5.127 4.320 -0.000 0.000 0.312 47 A C 0.175 177.400 177.584 -0.598 0.000 1.113 47 A CA -0.524 50.922 52.037 -0.986 0.000 0.779 47 A CB 0.801 19.125 19.000 -1.126 0.000 1.307 47 A HN 0.637 nan 8.150 nan 0.000 0.436 48 F N 0.626 120.480 119.950 -0.160 0.000 2.161 48 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 48 F C 2.652 178.418 175.800 -0.057 0.000 1.089 48 F CA 2.181 60.207 58.000 0.043 0.000 1.282 48 F CB -0.218 38.832 39.000 0.083 0.000 1.010 48 F HN 0.778 nan 8.300 nan 0.000 0.485 49 R N 0.519 121.056 120.500 0.062 0.000 2.159 49 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 49 R C 1.560 177.866 176.300 0.009 0.000 1.131 49 R CA 1.655 57.766 56.100 0.019 0.000 0.982 49 R CB -0.904 29.383 30.300 -0.022 0.000 0.868 49 R HN 0.243 nan 8.270 nan 0.000 0.453 50 N N 1.231 119.916 118.700 -0.025 0.000 2.289 50 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 50 N C 1.814 177.442 175.510 0.197 0.000 1.016 50 N CA 1.137 54.232 53.050 0.075 0.000 0.872 50 N CB -0.088 38.416 38.487 0.029 0.000 0.973 50 N HN 0.339 nan 8.380 nan 0.000 0.433 51 L N 0.903 122.172 121.223 0.077 0.000 2.156 51 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 51 L C 0.763 177.631 176.870 -0.004 0.000 1.095 51 L CA 0.268 55.072 54.840 -0.059 0.000 0.770 51 L CB -0.324 41.569 42.059 -0.276 0.000 0.914 51 L HN 0.015 nan 8.230 nan 0.000 0.439 52 I N 1.430 122.020 120.570 0.033 0.000 2.828 52 I HA -0.079 4.091 4.170 -0.000 0.000 0.292 52 I C 1.408 177.557 176.117 0.054 0.000 1.206 52 I CA 0.943 62.272 61.300 0.048 0.000 1.420 52 I CB -0.291 37.736 38.000 0.044 0.000 1.368 52 I HN 0.414 nan 8.210 nan 0.000 0.556 53 G N 3.980 112.810 108.800 0.050 0.000 2.159 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 53 G C 0.433 175.382 174.900 0.082 0.000 0.977 53 G CA 0.285 45.419 45.100 0.057 0.000 0.652 53 G HN 0.504 nan 8.290 nan 0.000 0.531 54 V N -0.758 119.182 119.914 0.043 0.000 3.029 54 V HA 0.277 4.397 4.120 -0.000 0.000 0.230 54 V C 2.150 178.186 176.094 -0.096 0.000 1.254 54 V CA 2.443 64.737 62.300 -0.010 0.000 1.276 54 V CB 0.370 32.083 31.823 -0.183 0.000 1.080 54 V HN 0.857 nan 8.190 nan 0.000 0.495 55 T N -3.026 111.443 114.554 -0.142 0.000 3.010 55 T HA 0.315 4.665 4.350 -0.000 0.000 0.253 55 T C 0.378 174.960 174.700 -0.197 0.000 0.939 55 T CA 0.123 62.127 62.100 -0.159 0.000 0.910 55 T CB 0.281 69.037 68.868 -0.186 0.000 1.226 55 T HN 0.447 nan 8.240 nan 0.000 0.508 56 H N 0.651 119.636 119.070 -0.141 0.000 2.855 56 H HA 0.748 5.304 4.556 -0.000 0.000 0.363 56 H C -0.317 174.985 175.328 -0.044 0.000 1.185 56 H CA -0.515 55.481 56.048 -0.087 0.000 1.174 56 H CB 1.370 31.068 29.762 -0.106 0.000 1.857 56 H HN -0.018 nan 8.280 nan 0.000 0.565 57 T N 0.028 114.647 114.554 0.109 0.000 2.849 57 T HA 0.017 4.367 4.350 -0.000 0.000 0.284 57 T C 1.434 176.175 174.700 0.069 0.000 1.004 57 T CA -0.350 61.787 62.100 0.061 0.000 1.021 57 T CB 0.783 69.676 68.868 0.041 0.000 1.013 57 T HN 0.749 nan 8.240 nan 0.000 0.527 58 E N 0.613 120.840 120.200 0.045 0.000 2.150 58 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 58 E C 2.128 178.749 176.600 0.035 0.000 0.985 58 E CA 1.060 57.482 56.400 0.038 0.000 0.814 58 E CB -0.168 29.548 29.700 0.027 0.000 0.752 58 E HN 0.673 nan 8.360 nan 0.000 0.466 59 A N 1.094 123.934 122.820 0.033 0.000 1.873 59 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 59 A C 1.948 179.555 177.584 0.039 0.000 1.186 59 A CA 1.527 53.581 52.037 0.028 0.000 0.616 59 A CB -0.484 18.530 19.000 0.024 0.000 0.823 59 A HN 0.325 nan 8.150 nan 0.000 0.442 60 E N -0.117 120.123 120.200 0.067 0.000 2.085 60 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 60 E C 2.328 178.977 176.600 0.082 0.000 0.994 60 E CA 1.013 57.477 56.400 0.108 0.000 0.801 60 E CB -0.310 29.508 29.700 0.197 0.000 0.743 60 E HN 0.615 nan 8.360 nan 0.000 0.453 61 A N 1.794 124.651 122.820 0.060 0.000 1.877 61 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 61 A C 2.086 179.675 177.584 0.009 0.000 1.186 61 A CA 1.670 53.726 52.037 0.033 0.000 0.620 61 A CB -0.422 18.606 19.000 0.046 0.000 0.822 61 A HN 0.066 nan 8.150 nan 0.000 0.443 62 K N -0.383 120.015 120.400 -0.004 0.000 2.103 62 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 62 K C 2.155 178.710 176.600 -0.076 0.000 1.048 62 K CA 1.227 57.488 56.287 -0.043 0.000 0.930 62 K CB -0.311 32.177 32.500 -0.020 0.000 0.716 62 K HN 0.396 nan 8.250 nan 0.000 0.444 63 A N 1.331 124.130 122.820 -0.036 0.000 1.877 63 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 63 A C 2.116 179.662 177.584 -0.063 0.000 1.186 63 A CA 1.218 53.235 52.037 -0.033 0.000 0.620 63 A CB -0.656 18.350 19.000 0.009 0.000 0.822 63 A HN 0.320 nan 8.150 nan 0.000 0.443 64 L N -0.797 120.405 121.223 -0.036 0.000 2.079 64 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 64 L C 3.014 179.698 176.870 -0.310 0.000 1.081 64 L CA 1.145 55.981 54.840 -0.007 0.000 0.752 64 L CB -0.371 41.801 42.059 0.187 0.000 0.896 64 L HN 0.476 nan 8.230 nan 0.000 0.433 65 A N -0.567 121.852 122.820 -0.667 0.000 1.970 65 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 65 A C 2.044 179.317 177.584 -0.520 0.000 1.170 65 A CA 1.032 52.340 52.037 -1.216 0.000 0.645 65 A CB -0.274 18.121 19.000 -1.008 0.000 0.816 65 A HN 0.451 nan 8.150 nan 0.000 0.447 66 E N 0.056 120.087 120.200 -0.281 0.000 2.347 66 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 66 E C 1.330 177.868 176.600 -0.103 0.000 1.008 66 E CA 0.706 57.017 56.400 -0.148 0.000 0.852 66 E CB -0.096 29.548 29.700 -0.093 0.000 0.783 66 E HN 0.709 nan 8.360 nan 0.000 0.505 67 E N 0.524 120.659 120.200 -0.108 0.000 2.418 67 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 67 E C 0.018 176.594 176.600 -0.041 0.000 1.026 67 E CA 0.217 56.584 56.400 -0.055 0.000 0.862 67 E CB 0.445 30.127 29.700 -0.031 0.000 0.799 67 E HN -0.014 nan 8.360 nan 0.000 0.518 68 V N 1.589 121.466 119.914 -0.062 0.000 2.630 68 V HA 0.187 4.307 4.120 -0.000 0.000 0.305 68 V C 0.076 176.164 176.094 -0.010 0.000 1.046 68 V CA -0.796 61.496 62.300 -0.013 0.000 0.934 68 V CB 1.995 33.843 31.823 0.042 0.000 1.003 68 V HN -0.023 nan 8.190 nan 0.000 0.451 69 E N 2.626 122.832 120.200 0.011 0.000 2.134 69 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 69 E C -0.677 175.935 176.600 0.021 0.000 0.959 69 E CA -0.203 56.206 56.400 0.014 0.000 0.783 69 E CB 2.088 31.797 29.700 0.015 0.000 1.095 69 E HN 0.627 nan 8.360 nan 0.000 0.399 70 V N 1.014 120.937 119.914 0.015 0.000 2.769 70 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 70 V C -0.227 175.839 176.094 -0.048 0.000 1.058 70 V CA -0.952 61.352 62.300 0.007 0.000 0.952 70 V CB 1.924 33.764 31.823 0.029 0.000 1.019 70 V HN 0.623 nan 8.190 nan 0.000 0.445 71 Q N 2.265 122.021 119.800 -0.073 0.000 2.322 71 Q HA 0.356 4.696 4.340 -0.000 0.000 0.256 71 Q C -0.986 174.858 176.000 -0.259 0.000 0.960 71 Q CA -0.275 55.433 55.803 -0.157 0.000 0.934 71 Q CB 1.031 29.707 28.738 -0.103 0.000 1.200 71 Q HN 0.966 nan 8.270 nan 0.000 0.435 72 D N 1.808 121.881 120.400 -0.545 0.000 2.592 72 D HA 0.860 5.500 4.640 -0.000 0.000 0.259 72 D C -0.468 175.299 176.300 -0.887 0.000 1.144 72 D CA 0.486 54.097 54.000 -0.648 0.000 1.080 72 D CB 1.768 42.170 40.800 -0.664 0.000 1.225 72 D HN 0.771 nan 8.370 nan 0.000 0.619 73 G N -0.094 108.395 108.800 -0.520 0.000 2.354 73 G HA2 0.173 4.133 3.960 -0.000 0.000 0.582 73 G HA3 0.173 4.133 3.960 -0.000 0.000 0.582 73 G C -2.656 172.239 174.900 -0.008 0.000 1.316 73 G CA -0.668 44.340 45.100 -0.154 0.000 0.995 73 G HN 0.507 nan 8.290 nan 0.000 0.573 74 P HA 0.491 nan 4.420 nan 0.000 0.276 74 P C -0.480 176.955 177.300 0.226 0.000 1.261 74 P CA 0.031 63.209 63.100 0.129 0.000 0.800 74 P CB 1.088 32.835 31.700 0.078 0.000 1.066 75 D N -0.190 120.357 120.400 0.246 0.000 2.511 75 D HA 0.065 4.705 4.640 -0.000 0.000 0.283 75 D C 1.033 177.376 176.300 0.072 0.000 1.198 75 D CA -0.227 53.868 54.000 0.157 0.000 1.097 75 D CB -0.324 40.509 40.800 0.054 0.000 1.160 75 D HN 0.165 nan 8.370 nan 0.000 0.589 76 E N -0.757 119.457 120.200 0.023 0.000 2.118 76 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 76 E C 0.913 177.525 176.600 0.021 0.000 0.992 76 E CA 1.188 57.597 56.400 0.014 0.000 0.804 76 E CB -0.391 29.305 29.700 -0.006 0.000 0.741 76 E HN 0.349 nan 8.360 nan 0.000 0.458 77 N N -0.113 118.602 118.700 0.025 0.000 2.276 77 N HA 0.113 4.853 4.740 -0.000 0.000 0.212 77 N C 0.391 175.924 175.510 0.038 0.000 1.127 77 N CA 0.741 53.807 53.050 0.026 0.000 0.834 77 N CB 1.125 39.625 38.487 0.021 0.000 1.014 77 N HN 0.244 nan 8.380 nan 0.000 0.491 78 G N 1.169 110.000 108.800 0.051 0.000 2.246 78 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.273 78 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.273 78 G C -0.310 174.630 174.900 0.066 0.000 1.055 78 G CA 0.022 45.155 45.100 0.056 0.000 0.851 78 G HN 0.218 nan 8.290 nan 0.000 0.500 79 E N -0.594 119.664 120.200 0.097 0.000 2.202 79 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 79 E C 1.031 177.735 176.600 0.173 0.000 0.951 79 E CA -0.721 55.747 56.400 0.113 0.000 0.813 79 E CB 1.537 31.302 29.700 0.108 0.000 1.151 79 E HN 0.339 nan 8.360 nan 0.000 0.398 80 L N 2.326 123.614 121.223 0.109 0.000 2.456 80 L HA 0.463 4.803 4.340 -0.000 0.000 0.257 80 L C 0.077 177.036 176.870 0.148 0.000 1.162 80 L CA -0.454 54.407 54.840 0.036 0.000 0.808 80 L CB 0.163 42.207 42.059 -0.025 0.000 1.136 80 L HN 0.495 nan 8.230 nan 0.000 0.466 81 F N -1.279 118.679 119.950 0.012 0.000 2.741 81 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 81 F C -1.146 174.661 175.800 0.012 0.000 1.149 81 F CA -1.417 56.590 58.000 0.011 0.000 0.930 81 F CB 0.880 39.885 39.000 0.009 0.000 1.312 81 F HN 0.074 nan 8.300 nan 0.000 0.450 82 M N 2.216 121.954 119.600 0.230 0.000 2.368 82 M HA 0.664 5.144 4.480 -0.000 0.000 0.311 82 M C -0.366 176.082 176.300 0.247 0.000 1.168 82 M CA -0.330 55.043 55.300 0.121 0.000 1.044 82 M CB 1.673 34.326 32.600 0.088 0.000 1.506 82 M HN 0.945 nan 8.290 nan 0.000 0.475 83 R N 0.372 120.947 120.500 0.125 0.000 2.690 83 R HA 0.643 4.983 4.340 -0.000 0.000 0.269 83 R C -3.226 173.110 176.300 0.061 0.000 1.037 83 R CA -1.396 54.788 56.100 0.139 0.000 0.877 83 R CB 1.253 31.673 30.300 0.199 0.000 1.255 83 R HN 0.317 nan 8.270 nan 0.000 0.467 84 P HA 0.123 nan 4.420 nan 0.000 0.274 84 P C -0.099 177.192 177.300 -0.014 0.000 1.231 84 P CA 0.036 63.137 63.100 0.003 0.000 0.790 84 P CB 1.004 32.702 31.700 -0.004 0.000 0.951 85 G N 2.398 111.164 108.800 -0.057 0.000 2.527 85 G HA2 0.274 4.234 3.960 -0.000 0.000 0.248 85 G HA3 0.274 4.234 3.960 -0.000 0.000 0.248 85 G C -0.346 174.488 174.900 -0.110 0.000 1.231 85 G CA -0.472 44.577 45.100 -0.086 0.000 0.838 85 G HN 0.419 nan 8.290 nan 0.000 0.570 86 K N 0.227 120.587 120.400 -0.067 0.000 2.258 86 K HA 0.341 4.661 4.320 -0.000 0.000 0.236 86 K C 1.415 177.988 176.600 -0.046 0.000 1.008 86 K CA -0.817 55.442 56.287 -0.048 0.000 0.869 86 K CB 2.331 34.833 32.500 0.002 0.000 1.171 86 K HN 0.472 nan 8.250 nan 0.000 0.447 87 I N -1.700 118.861 120.570 -0.015 0.000 3.334 87 I HA -0.125 4.045 4.170 -0.000 0.000 0.282 87 I C 1.331 177.486 176.117 0.064 0.000 1.313 87 I CA 0.915 62.250 61.300 0.058 0.000 1.396 87 I CB -0.238 37.791 38.000 0.047 0.000 1.054 87 I HN 0.438 nan 8.210 nan 0.000 0.495 88 S N -0.759 114.959 115.700 0.029 0.000 2.558 88 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 88 S C 0.476 175.063 174.600 -0.021 0.000 0.975 88 S CA -0.399 57.793 58.200 -0.013 0.000 0.912 88 S CB -0.419 62.797 63.200 0.026 0.000 0.776 88 S HN 0.381 nan 8.310 nan 0.000 0.526 89 D N 1.301 121.756 120.400 0.092 0.000 2.313 89 D HA 0.322 4.962 4.640 -0.000 0.000 0.247 89 D C -0.642 175.736 176.300 0.130 0.000 1.094 89 D CA -0.041 54.078 54.000 0.199 0.000 0.925 89 D CB 0.475 41.430 40.800 0.257 0.000 1.188 89 D HN 0.233 nan 8.370 nan 0.000 0.430 90 Y N 0.135 120.508 120.300 0.122 0.000 2.354 90 Y HA 0.208 4.758 4.550 -0.000 0.000 0.322 90 Y C 0.767 176.744 175.900 0.128 0.000 1.253 90 Y CA -0.891 57.184 58.100 -0.042 0.000 1.272 90 Y CB 0.405 38.793 38.460 -0.120 0.000 1.255 90 Y HN 0.164 nan 8.280 nan 0.000 0.500 91 F N 2.403 122.352 119.950 -0.003 0.000 2.623 91 F HA 0.063 4.590 4.527 -0.000 0.000 0.383 91 F C -1.760 174.136 175.800 0.160 0.000 1.077 91 F CA -2.694 55.318 58.000 0.020 0.000 1.268 91 F CB -0.918 38.119 39.000 0.061 0.000 1.053 91 F HN 0.225 nan 8.300 nan 0.000 0.571 92 P HA 0.034 nan 4.420 nan 0.000 0.266 92 P C -0.595 176.802 177.300 0.162 0.000 1.195 92 P CA -0.065 63.172 63.100 0.228 0.000 0.768 92 P CB 0.442 32.251 31.700 0.181 0.000 0.838 93 K N 4.474 124.936 120.400 0.103 0.000 2.249 93 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 93 K C -1.590 174.990 176.600 -0.032 0.000 1.033 93 K CA -1.243 55.085 56.287 0.069 0.000 0.946 93 K CB 0.219 32.759 32.500 0.067 0.000 1.005 93 K HN 0.324 nan 8.250 nan 0.000 0.469 94 P HA -0.062 nan 4.420 nan 0.000 0.222 94 P C -0.842 176.033 177.300 -0.709 0.000 1.153 94 P CA 1.033 63.840 63.100 -0.489 0.000 0.798 94 P CB 0.263 31.557 31.700 -0.677 0.000 0.796 95 Y N -3.220 117.093 120.300 0.023 0.000 2.545 95 Y HA 0.350 4.900 4.550 -0.000 0.000 0.348 95 Y C -1.634 174.278 175.900 0.019 0.000 1.002 95 Y CA -2.510 55.599 58.100 0.015 0.000 1.039 95 Y CB 0.190 38.657 38.460 0.010 0.000 1.271 95 Y HN -0.296 nan 8.280 nan 0.000 0.467 96 P HA -0.074 nan 4.420 nan 0.000 0.216 96 P C -0.850 176.502 177.300 0.088 0.000 1.153 96 P CA 1.477 64.634 63.100 0.096 0.000 0.848 96 P CB 0.258 32.003 31.700 0.074 0.000 0.787 97 N N -4.185 114.574 118.700 0.099 0.000 2.732 97 N HA 0.205 4.945 4.740 -0.000 0.000 0.259 97 N C -2.581 172.959 175.510 0.050 0.000 1.402 97 N CA -2.098 50.991 53.050 0.064 0.000 0.829 97 N CB -0.237 38.273 38.487 0.038 0.000 1.495 97 N HN -0.253 nan 8.380 nan 0.000 0.511 98 P HA -0.118 nan 4.420 nan 0.000 0.220 98 P C 0.324 177.594 177.300 -0.051 0.000 1.148 98 P CA 1.361 64.457 63.100 -0.007 0.000 0.803 98 P CB 0.382 32.090 31.700 0.015 0.000 0.782 99 E N 0.713 120.897 120.200 -0.028 0.000 2.077 99 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 99 E C 2.313 178.872 176.600 -0.069 0.000 0.989 99 E CA 1.737 58.115 56.400 -0.036 0.000 0.800 99 E CB -1.203 28.489 29.700 -0.013 0.000 0.746 99 E HN 0.252 nan 8.360 nan 0.000 0.452 100 A N 0.633 123.416 122.820 -0.062 0.000 1.968 100 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 100 A C 2.304 179.699 177.584 -0.315 0.000 1.169 100 A CA 1.464 53.456 52.037 -0.075 0.000 0.638 100 A CB -0.617 18.412 19.000 0.049 0.000 0.812 100 A HN 0.267 nan 8.150 nan 0.000 0.446 101 A N 0.200 122.731 122.820 -0.482 0.000 1.877 101 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 101 A C 2.255 179.472 177.584 -0.611 0.000 1.186 101 A CA 1.532 52.922 52.037 -1.080 0.000 0.620 101 A CB -0.477 18.183 19.000 -0.566 0.000 0.822 101 A HN 0.526 nan 8.150 nan 0.000 0.443 102 R N -0.581 119.743 120.500 -0.295 0.000 2.081 102 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 102 R C 2.501 178.714 176.300 -0.145 0.000 1.131 102 R CA 1.178 57.178 56.100 -0.167 0.000 0.960 102 R CB -0.549 29.698 30.300 -0.088 0.000 0.856 102 R HN 0.510 nan 8.270 nan 0.000 0.436 103 A N 1.274 124.011 122.820 -0.138 0.000 1.948 103 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 103 A C 2.182 179.716 177.584 -0.083 0.000 1.177 103 A CA 1.984 53.969 52.037 -0.086 0.000 0.636 103 A CB -0.529 18.434 19.000 -0.063 0.000 0.815 103 A HN 0.429 nan 8.150 nan 0.000 0.449 104 A N -1.581 121.153 122.820 -0.143 0.000 2.275 104 A HA 0.172 4.492 4.320 -0.000 0.000 0.212 104 A C 0.958 178.502 177.584 -0.067 0.000 1.201 104 A CA 0.298 52.291 52.037 -0.074 0.000 0.843 104 A CB -0.099 18.904 19.000 0.004 0.000 0.873 104 A HN 0.493 nan 8.150 nan 0.000 0.492 105 N N 1.040 119.679 118.700 -0.101 0.000 2.451 105 N HA 0.055 4.795 4.740 -0.000 0.000 0.271 105 N C -0.933 174.557 175.510 -0.032 0.000 1.410 105 N CA -0.244 52.770 53.050 -0.061 0.000 0.884 105 N CB 0.370 38.803 38.487 -0.090 0.000 1.332 105 N HN 0.258 nan 8.380 nan 0.000 0.498 106 N N 0.852 119.538 118.700 -0.023 0.000 2.746 106 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 106 N C 0.925 176.430 175.510 -0.008 0.000 1.055 106 N CA 1.040 54.087 53.050 -0.005 0.000 0.699 106 N CB -1.356 37.141 38.487 0.017 0.000 0.919 106 N HN 0.625 nan 8.380 nan 0.000 0.548 107 G N -1.742 107.043 108.800 -0.025 0.000 2.200 107 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.268 107 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.268 107 G C 0.356 175.250 174.900 -0.011 0.000 0.986 107 G CA 1.322 46.411 45.100 -0.019 0.000 0.677 107 G HN 1.161 nan 8.290 nan 0.000 0.532 108 A N -0.795 122.016 122.820 -0.016 0.000 2.293 108 A HA 0.816 5.136 4.320 -0.000 0.000 0.302 108 A C -0.241 177.329 177.584 -0.023 0.000 1.119 108 A CA -0.418 51.620 52.037 0.001 0.000 0.823 108 A CB 1.382 20.387 19.000 0.007 0.000 1.097 108 A HN 1.302 nan 8.150 nan 0.000 0.491 109 L N 3.702 124.934 121.223 0.014 0.000 2.318 109 L HA 0.498 4.838 4.340 -0.000 0.000 0.277 109 L C -2.310 174.601 176.870 0.069 0.000 1.008 109 L CA -2.164 52.682 54.840 0.010 0.000 0.846 109 L CB 1.379 43.455 42.059 0.028 0.000 1.220 109 L HN 0.473 nan 8.230 nan 0.000 0.423 110 P HA 0.268 nan 4.420 nan 0.000 0.276 110 P C -2.698 174.769 177.300 0.277 0.000 1.264 110 P CA -1.037 62.141 63.100 0.130 0.000 0.769 110 P CB 0.225 31.761 31.700 -0.274 0.000 0.840 111 P HA 0.029 nan 4.420 nan 0.000 0.272 111 P C -0.069 177.430 177.300 0.332 0.000 1.230 111 P CA -0.038 63.230 63.100 0.279 0.000 0.788 111 P CB 0.974 32.804 31.700 0.216 0.000 0.949 112 D N 1.237 121.785 120.400 0.248 0.000 2.424 112 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 112 D C 0.821 177.227 176.300 0.176 0.000 1.134 112 D CA -0.023 54.118 54.000 0.236 0.000 0.881 112 D CB 0.696 41.625 40.800 0.216 0.000 1.191 112 D HN 0.281 nan 8.370 nan 0.000 0.445 113 L N 2.871 124.173 121.223 0.131 0.000 2.592 113 L HA -0.026 4.314 4.340 -0.000 0.000 0.227 113 L C 2.391 179.226 176.870 -0.058 0.000 1.127 113 L CA -0.196 54.657 54.840 0.022 0.000 0.884 113 L CB -0.028 42.025 42.059 -0.009 0.000 1.065 113 L HN 0.326 nan 8.230 nan 0.000 0.457 114 S N -0.078 115.595 115.700 -0.044 0.000 2.380 114 S HA -0.201 4.268 4.470 -0.000 0.000 0.229 114 S C 1.118 175.401 174.600 -0.528 0.000 1.043 114 S CA 1.733 59.779 58.200 -0.256 0.000 1.038 114 S CB -0.223 62.943 63.200 -0.057 0.000 0.872 114 S HN 0.483 nan 8.310 nan 0.000 0.456 115 Y N -0.891 119.357 120.300 -0.086 0.000 2.682 115 Y HA 0.405 4.955 4.550 -0.000 0.000 0.251 115 Y C 1.300 177.146 175.900 -0.089 0.000 1.172 115 Y CA -0.759 57.263 58.100 -0.129 0.000 1.186 115 Y CB 0.068 38.433 38.460 -0.158 0.000 1.216 115 Y HN 0.083 nan 8.280 nan 0.000 0.540 116 I N 0.651 121.240 120.570 0.033 0.000 2.194 116 I HA -0.260 3.910 4.170 -0.000 0.000 0.246 116 I C 2.321 178.458 176.117 0.034 0.000 1.093 116 I CA 1.743 63.069 61.300 0.045 0.000 1.355 116 I CB -0.382 37.640 38.000 0.037 0.000 1.046 116 I HN 0.181 nan 8.210 nan 0.000 0.413 117 V N -1.244 118.665 119.914 -0.008 0.000 3.241 117 V HA -0.085 4.035 4.120 -0.000 0.000 0.269 117 V C 1.627 177.708 176.094 -0.022 0.000 1.151 117 V CA 1.858 64.151 62.300 -0.013 0.000 1.158 117 V CB -1.133 30.640 31.823 -0.084 0.000 0.764 117 V HN 0.441 nan 8.190 nan 0.000 0.508 118 N N 0.438 119.128 118.700 -0.016 0.000 2.227 118 N HA 0.352 5.092 4.740 -0.000 0.000 0.196 118 N C 1.536 177.002 175.510 -0.074 0.000 1.142 118 N CA 0.972 53.999 53.050 -0.040 0.000 0.887 118 N CB 0.871 39.351 38.487 -0.011 0.000 1.022 118 N HN 0.580 nan 8.380 nan 0.000 0.500 119 A N 0.417 123.213 122.820 -0.041 0.000 2.251 119 A HA 0.192 4.512 4.320 -0.000 0.000 0.209 119 A C 0.470 177.993 177.584 -0.101 0.000 1.187 119 A CA 0.419 52.419 52.037 -0.063 0.000 0.823 119 A CB 0.258 19.259 19.000 0.001 0.000 0.846 119 A HN -0.083 nan 8.150 nan 0.000 0.486 120 R N -0.037 120.396 120.500 -0.111 0.000 2.628 120 R HA 0.375 4.715 4.340 -0.000 0.000 0.288 120 R C -1.468 174.717 176.300 -0.192 0.000 0.980 120 R CA -0.650 55.349 56.100 -0.168 0.000 0.891 120 R CB 0.644 30.879 30.300 -0.109 0.000 1.188 120 R HN 0.438 nan 8.270 nan 0.000 0.450 121 H N -0.259 118.703 119.070 -0.180 0.000 2.815 121 H HA 0.260 4.815 4.556 -0.000 0.000 0.350 121 H C 1.476 176.755 175.328 -0.080 0.000 1.080 121 H CA 2.119 58.097 56.048 -0.116 0.000 1.433 121 H CB 0.762 30.448 29.762 -0.126 0.000 1.432 121 H HN 0.919 nan 8.280 nan 0.000 0.592 122 G N 1.178 110.059 108.800 0.136 0.000 2.317 122 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 122 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 122 G C 1.002 176.026 174.900 0.207 0.000 1.042 122 G CA 0.354 45.575 45.100 0.203 0.000 0.623 122 G HN 1.412 nan 8.290 nan 0.000 0.509 123 G N 1.090 109.980 108.800 0.150 0.000 2.574 123 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.286 123 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.286 123 G C 1.113 176.098 174.900 0.143 0.000 1.212 123 G CA 1.761 46.922 45.100 0.101 0.000 0.979 123 G HN 1.711 nan 8.290 nan 0.000 0.557 124 E N 0.740 120.930 120.200 -0.016 0.000 2.204 124 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 124 E C 1.648 178.431 176.600 0.305 0.000 0.990 124 E CA 1.866 58.212 56.400 -0.089 0.000 0.821 124 E CB -0.354 28.877 29.700 -0.782 0.000 0.750 124 E HN 0.546 nan 8.360 nan 0.000 0.477 125 D N 0.429 121.104 120.400 0.457 0.000 2.144 125 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 125 D C 1.735 178.306 176.300 0.451 0.000 0.978 125 D CA 0.961 55.354 54.000 0.654 0.000 0.833 125 D CB -0.443 40.730 40.800 0.622 0.000 0.961 125 D HN 0.304 nan 8.370 nan 0.000 0.470 126 Y N 1.469 121.910 120.300 0.234 0.000 2.133 126 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 126 Y C 2.168 178.130 175.900 0.103 0.000 1.134 126 Y CA 1.118 59.302 58.100 0.140 0.000 1.133 126 Y CB -0.521 38.023 38.460 0.139 0.000 0.987 126 Y HN -0.213 nan 8.280 nan 0.000 0.502 127 V N 0.406 120.316 119.914 -0.007 0.000 2.332 127 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 127 V C 2.236 178.289 176.094 -0.067 0.000 1.055 127 V CA 2.175 64.404 62.300 -0.118 0.000 1.038 127 V CB -1.122 30.746 31.823 0.074 0.000 0.651 127 V HN 0.519 nan 8.190 nan 0.000 0.450 128 F N 1.213 121.123 119.950 -0.067 0.000 2.113 128 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 128 F C 2.621 178.290 175.800 -0.219 0.000 1.103 128 F CA 1.946 59.880 58.000 -0.111 0.000 1.248 128 F CB -0.336 38.566 39.000 -0.163 0.000 0.999 128 F HN 0.063 nan 8.300 nan 0.000 0.475 129 S N 0.707 116.318 115.700 -0.148 0.000 2.370 129 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 129 S C 1.903 176.174 174.600 -0.548 0.000 1.033 129 S CA 1.414 59.339 58.200 -0.459 0.000 1.011 129 S CB -0.716 61.945 63.200 -0.899 0.000 0.852 129 S HN 0.416 nan 8.310 nan 0.000 0.457 130 L N 1.766 122.676 121.223 -0.521 0.000 1.994 130 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 130 L C 2.025 178.711 176.870 -0.306 0.000 1.071 130 L CA 1.618 56.219 54.840 -0.397 0.000 0.745 130 L CB -0.497 41.240 42.059 -0.536 0.000 0.892 130 L HN 0.271 nan 8.230 nan 0.000 0.431 131 L N -0.840 120.245 121.223 -0.231 0.000 2.079 131 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 131 L C 2.087 178.924 176.870 -0.055 0.000 1.081 131 L CA 1.809 56.601 54.840 -0.080 0.000 0.752 131 L CB -0.978 41.015 42.059 -0.110 0.000 0.896 131 L HN 0.559 nan 8.230 nan 0.000 0.433 132 T N -4.930 109.482 114.554 -0.237 0.000 3.105 132 T HA 0.141 4.491 4.350 -0.000 0.000 0.253 132 T C 1.321 176.014 174.700 -0.012 0.000 1.047 132 T CA 0.375 62.372 62.100 -0.171 0.000 0.944 132 T CB 0.431 69.048 68.868 -0.418 0.000 1.016 132 T HN 0.270 nan 8.240 nan 0.000 0.544 133 G N -0.089 108.717 108.800 0.010 0.000 3.337 133 G HA2 0.278 4.238 3.960 -0.000 0.000 0.246 133 G HA3 0.278 4.238 3.960 -0.000 0.000 0.246 133 G C -0.237 174.731 174.900 0.112 0.000 1.131 133 G CA -0.618 44.576 45.100 0.157 0.000 0.773 133 G HN 0.509 nan 8.290 nan 0.000 0.544 134 Y N 0.607 120.971 120.300 0.108 0.000 2.597 134 Y HA 0.330 4.880 4.550 -0.000 0.000 0.336 134 Y C 1.279 177.264 175.900 0.142 0.000 1.216 134 Y CA -0.165 58.007 58.100 0.120 0.000 1.463 134 Y CB 0.497 39.009 38.460 0.087 0.000 1.303 134 Y HN 0.354 nan 8.280 nan 0.000 0.576 135 C N -0.074 119.440 119.300 0.358 0.000 3.272 135 C HA 0.426 4.886 4.460 -0.000 0.000 0.363 135 C C -1.379 173.766 174.990 0.259 0.000 1.514 135 C CA -1.345 57.828 59.018 0.258 0.000 1.185 135 C CB 1.248 29.109 27.740 0.201 0.000 1.716 135 C HN 0.679 nan 8.230 nan 0.000 0.440 136 D N 2.921 123.384 120.400 0.104 0.000 2.302 136 D HA 0.437 5.077 4.640 -0.000 0.000 0.248 136 D C -2.164 173.968 176.300 -0.280 0.000 1.094 136 D CA -0.156 53.831 54.000 -0.021 0.000 0.897 136 D CB 1.233 42.014 40.800 -0.032 0.000 1.200 136 D HN 0.565 nan 8.370 nan 0.000 0.429 137 P HA 0.111 nan 4.420 nan 0.000 0.268 137 P C -2.304 174.696 177.300 -0.499 0.000 1.205 137 P CA -0.858 61.631 63.100 -1.018 0.000 0.771 137 P CB 0.016 31.323 31.700 -0.655 0.000 0.858 138 P HA 0.121 nan 4.420 nan 0.000 0.274 138 P C -0.296 176.921 177.300 -0.137 0.000 1.256 138 P CA -0.341 62.643 63.100 -0.192 0.000 0.795 138 P CB 0.413 32.043 31.700 -0.117 0.000 1.038 139 A N -0.148 122.623 122.820 -0.082 0.000 2.531 139 A HA 0.389 4.709 4.320 -0.000 0.000 0.236 139 A C 1.466 179.023 177.584 -0.045 0.000 1.062 139 A CA 0.841 52.844 52.037 -0.057 0.000 0.760 139 A CB -1.469 17.508 19.000 -0.038 0.000 0.995 139 A HN 0.950 nan 8.150 nan 0.000 0.501 140 G N 0.421 109.199 108.800 -0.035 0.000 2.225 140 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 140 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 140 G C 0.179 175.071 174.900 -0.014 0.000 0.988 140 G CA 0.245 45.333 45.100 -0.020 0.000 0.625 140 G HN 1.562 nan 8.290 nan 0.000 0.527 141 V N 1.655 121.549 119.914 -0.033 0.000 2.398 141 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 141 V C 0.522 176.604 176.094 -0.020 0.000 1.026 141 V CA -0.285 62.007 62.300 -0.014 0.000 0.868 141 V CB 1.682 33.493 31.823 -0.020 0.000 0.982 141 V HN 1.140 nan 8.190 nan 0.000 0.443 142 V N 3.519 123.444 119.914 0.020 0.000 2.487 142 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 142 V C -0.439 175.691 176.094 0.060 0.000 1.028 142 V CA -0.659 61.654 62.300 0.021 0.000 0.860 142 V CB 1.601 33.432 31.823 0.014 0.000 0.991 142 V HN 0.463 nan 8.190 nan 0.000 0.427 143 V N 6.685 126.640 119.914 0.069 0.000 2.432 143 V HA 0.445 4.565 4.120 -0.000 0.000 0.275 143 V C 0.889 177.013 176.094 0.049 0.000 1.043 143 V CA -0.530 61.830 62.300 0.100 0.000 0.925 143 V CB 1.124 33.031 31.823 0.139 0.000 0.985 143 V HN 1.176 nan 8.190 nan 0.000 0.466 144 R N 3.667 124.198 120.500 0.051 0.000 2.694 144 R HA 0.212 4.551 4.340 -0.000 0.000 0.268 144 R C 0.314 176.619 176.300 0.008 0.000 1.061 144 R CA -0.450 55.667 56.100 0.029 0.000 1.133 144 R CB 0.803 31.125 30.300 0.036 0.000 1.020 144 R HN 0.782 nan 8.270 nan 0.000 0.475 145 E N 0.863 121.061 120.200 -0.005 0.000 2.608 145 E HA -0.051 4.299 4.350 -0.000 0.000 0.259 145 E C 0.520 177.109 176.600 -0.018 0.000 0.951 145 E CA 1.409 57.795 56.400 -0.023 0.000 0.945 145 E CB 0.079 29.771 29.700 -0.014 0.000 0.916 145 E HN 0.861 nan 8.360 nan 0.000 0.477 146 G N 3.597 112.368 108.800 -0.048 0.000 2.234 146 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 146 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 146 G C 0.130 175.047 174.900 0.029 0.000 0.997 146 G CA 0.219 45.315 45.100 -0.005 0.000 0.623 146 G HN 0.459 nan 8.290 nan 0.000 0.514 147 L N 1.126 122.344 121.223 -0.007 0.000 2.352 147 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 147 L C 0.320 177.175 176.870 -0.024 0.000 1.034 147 L CA -1.105 53.788 54.840 0.088 0.000 0.806 147 L CB 1.364 43.477 42.059 0.090 0.000 1.244 147 L HN 0.169 nan 8.230 nan 0.000 0.447 148 H N 0.296 119.421 119.070 0.092 0.000 2.622 148 H HA 0.222 4.778 4.556 -0.000 0.000 0.363 148 H C -1.424 174.038 175.328 0.224 0.000 1.151 148 H CA -0.621 55.526 56.048 0.164 0.000 1.184 148 H CB 2.543 32.403 29.762 0.163 0.000 1.643 148 H HN 0.431 nan 8.280 nan 0.000 0.531 149 Y N 2.614 123.066 120.300 0.254 0.000 2.359 149 Y HA 0.075 4.625 4.550 -0.000 0.000 0.334 149 Y C -0.086 175.933 175.900 0.199 0.000 1.058 149 Y CA 0.098 58.312 58.100 0.189 0.000 1.244 149 Y CB 0.406 38.940 38.460 0.123 0.000 1.187 149 Y HN 0.542 nan 8.280 nan 0.000 0.510 150 N N 8.121 126.581 118.700 -0.400 0.000 2.500 150 N HA 0.217 4.957 4.740 -0.000 0.000 0.291 150 N C -2.457 172.771 175.510 -0.470 0.000 1.092 150 N CA -1.764 51.074 53.050 -0.354 0.000 0.890 150 N CB 2.473 40.691 38.487 -0.448 0.000 1.466 150 N HN 0.327 nan 8.380 nan 0.000 0.507 151 P HA -0.097 nan 4.420 nan 0.000 0.220 151 P C 0.790 177.931 177.300 -0.264 0.000 1.148 151 P CA 1.081 63.977 63.100 -0.339 0.000 0.803 151 P CB 0.229 31.797 31.700 -0.221 0.000 0.782 152 Y N -1.458 118.819 120.300 -0.038 0.000 2.516 152 Y HA 0.109 4.659 4.550 -0.000 0.000 0.291 152 Y C 1.399 177.427 175.900 0.214 0.000 1.131 152 Y CA 0.063 58.209 58.100 0.076 0.000 1.281 152 Y CB -0.760 37.711 38.460 0.019 0.000 1.013 152 Y HN -0.134 nan 8.280 nan 0.000 0.554 153 F N 3.999 124.008 119.950 0.100 0.000 2.396 153 F HA 0.366 4.893 4.527 -0.000 0.000 0.343 153 F C -2.197 173.643 175.800 0.066 0.000 1.104 153 F CA -3.760 54.318 58.000 0.131 0.000 1.161 153 F CB 0.582 39.599 39.000 0.028 0.000 1.146 153 F HN -0.210 nan 8.300 nan 0.000 0.522 154 P HA 0.145 nan 4.420 nan 0.000 0.265 154 P C 0.412 177.564 177.300 -0.246 0.000 1.193 154 P CA 1.091 63.976 63.100 -0.358 0.000 0.765 154 P CB 0.864 32.319 31.700 -0.408 0.000 0.823 155 G N 3.061 111.818 108.800 -0.072 0.000 2.205 155 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 155 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 155 G C 0.693 175.636 174.900 0.070 0.000 0.980 155 G CA 0.637 45.753 45.100 0.026 0.000 0.632 155 G HN 0.452 nan 8.290 nan 0.000 0.533 156 Q N -2.417 117.404 119.800 0.036 0.000 2.224 156 Q HA -0.222 4.118 4.340 -0.000 0.000 0.189 156 Q C 0.987 176.905 176.000 -0.137 0.000 0.639 156 Q CA 2.589 58.285 55.803 -0.179 0.000 1.436 156 Q CB -2.030 26.454 28.738 -0.424 0.000 1.626 156 Q HN 2.252 nan 8.270 nan 0.000 0.768 157 A N 0.373 123.282 122.820 0.148 0.000 2.322 157 A HA 0.671 4.991 4.320 -0.000 0.000 0.327 157 A C -0.411 177.242 177.584 0.115 0.000 1.394 157 A CA -0.459 51.666 52.037 0.148 0.000 0.921 157 A CB 0.435 19.536 19.000 0.168 0.000 1.153 157 A HN 0.341 nan 8.150 nan 0.000 0.523 158 I N 2.189 122.704 120.570 -0.091 0.000 2.498 158 I HA 0.533 4.703 4.170 -0.000 0.000 0.301 158 I C 1.203 177.244 176.117 -0.126 0.000 0.984 158 I CA -0.381 60.620 61.300 -0.498 0.000 1.204 158 I CB 1.982 39.539 38.000 -0.739 0.000 1.362 158 I HN 0.581 nan 8.210 nan 0.000 0.471 159 G N 6.475 115.179 108.800 -0.160 0.000 2.985 159 G HA2 0.056 4.016 3.960 -0.000 0.000 0.209 159 G HA3 0.056 4.016 3.960 -0.000 0.000 0.209 159 G C 0.407 175.292 174.900 -0.026 0.000 1.165 159 G CA -0.229 44.870 45.100 -0.002 0.000 0.776 159 G HN 0.533 nan 8.290 nan 0.000 0.541 160 M N 1.919 121.465 119.600 -0.090 0.000 2.088 160 M HA 0.699 5.179 4.480 -0.000 0.000 0.346 160 M C 0.064 176.174 176.300 -0.316 0.000 1.111 160 M CA -0.696 54.538 55.300 -0.110 0.000 1.017 160 M CB 1.388 33.992 32.600 0.007 0.000 1.568 160 M HN 0.022 nan 8.290 nan 0.000 0.445 161 A N 6.553 129.026 122.820 -0.579 0.000 2.407 161 A HA 0.512 4.832 4.320 -0.000 0.000 0.248 161 A C -2.473 174.727 177.584 -0.641 0.000 1.082 161 A CA -1.258 50.182 52.037 -0.996 0.000 0.785 161 A CB -0.658 17.953 19.000 -0.648 0.000 1.020 161 A HN 0.643 nan 8.150 nan 0.000 0.489 162 P HA -0.031 nan 4.420 nan 0.000 0.253 162 P C -1.689 175.442 177.300 -0.281 0.000 1.159 162 P CA -0.298 62.304 63.100 -0.829 0.000 0.779 162 P CB 0.205 31.459 31.700 -0.743 0.000 0.745 163 P HA 0.002 nan 4.420 nan 0.000 0.224 163 P C 0.308 177.545 177.300 -0.104 0.000 1.157 163 P CA 1.056 64.113 63.100 -0.071 0.000 0.799 163 P CB 0.333 32.029 31.700 -0.006 0.000 0.809 164 I N -2.369 118.148 120.570 -0.090 0.000 2.608 164 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 164 I C -1.165 174.906 176.117 -0.076 0.000 1.049 164 I CA -1.725 59.466 61.300 -0.183 0.000 1.063 164 I CB 2.172 40.087 38.000 -0.141 0.000 1.248 164 I HN -0.185 nan 8.210 nan 0.000 0.424 165 Y N 1.665 121.926 120.300 -0.066 0.000 2.588 165 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 165 Y C -0.503 175.360 175.900 -0.062 0.000 1.065 165 Y CA -1.409 56.657 58.100 -0.058 0.000 1.038 165 Y CB 0.573 38.998 38.460 -0.059 0.000 1.297 165 Y HN 0.523 nan 8.280 nan 0.000 0.467 166 N N 2.308 121.109 118.700 0.167 0.000 2.232 166 N HA -0.108 4.632 4.740 -0.000 0.000 0.251 166 N C -0.111 175.450 175.510 0.086 0.000 1.242 166 N CA 1.685 54.781 53.050 0.076 0.000 0.837 166 N CB 0.196 38.724 38.487 0.069 0.000 1.079 166 N HN 0.966 nan 8.380 nan 0.000 0.461 167 E N -0.261 119.919 120.200 -0.032 0.000 2.971 167 E HA -0.273 4.077 4.350 -0.000 0.000 0.271 167 E C 0.833 177.388 176.600 -0.076 0.000 1.053 167 E CA 0.167 56.533 56.400 -0.057 0.000 0.817 167 E CB -1.190 28.512 29.700 0.003 0.000 1.410 167 E HN 0.628 nan 8.360 nan 0.000 0.445 168 I N 0.593 121.030 120.570 -0.222 0.000 3.010 168 I HA -0.076 4.094 4.170 -0.000 0.000 0.271 168 I C 0.868 176.817 176.117 -0.280 0.000 1.293 168 I CA 0.949 61.986 61.300 -0.439 0.000 1.452 168 I CB 0.102 37.471 38.000 -1.050 0.000 1.082 168 I HN 0.264 nan 8.210 nan 0.000 0.484 169 L N -1.996 119.076 121.223 -0.251 0.000 2.940 169 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 169 L C -1.921 174.798 176.870 -0.252 0.000 1.030 169 L CA -0.981 53.724 54.840 -0.226 0.000 0.928 169 L CB 1.684 43.593 42.059 -0.250 0.000 1.506 169 L HN -0.165 nan 8.230 nan 0.000 0.405 170 E N 1.070 121.158 120.200 -0.185 0.000 2.165 170 E HA 0.365 4.715 4.350 -0.000 0.000 0.266 170 E C -1.773 174.789 176.600 -0.063 0.000 0.889 170 E CA -0.548 55.764 56.400 -0.147 0.000 0.756 170 E CB 2.114 31.778 29.700 -0.060 0.000 1.131 170 E HN 0.481 nan 8.360 nan 0.000 0.411 171 Y N 2.310 122.593 120.300 -0.027 0.000 2.537 171 Y HA -0.048 4.502 4.550 -0.000 0.000 0.339 171 Y C 1.262 177.152 175.900 -0.016 0.000 1.066 171 Y CA -0.665 57.421 58.100 -0.023 0.000 1.357 171 Y CB 0.381 38.832 38.460 -0.014 0.000 1.175 171 Y HN 0.653 nan 8.280 nan 0.000 0.525 172 D N -0.161 120.330 120.400 0.152 0.000 2.392 172 D HA -0.197 4.443 4.640 -0.000 0.000 0.228 172 D C 0.789 177.123 176.300 0.056 0.000 1.003 172 D CA 0.761 54.807 54.000 0.077 0.000 0.917 172 D CB -0.081 40.752 40.800 0.055 0.000 0.890 172 D HN 0.607 nan 8.370 nan 0.000 0.532 173 D N -0.424 120.015 120.400 0.064 0.000 2.363 173 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 173 D C 1.302 177.625 176.300 0.039 0.000 1.093 173 D CA 0.131 54.144 54.000 0.020 0.000 0.837 173 D CB -0.464 40.318 40.800 -0.031 0.000 0.948 173 D HN 0.217 nan 8.370 nan 0.000 0.507 174 G N 0.458 109.303 108.800 0.075 0.000 2.326 174 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.286 174 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.286 174 G C -0.107 174.847 174.900 0.090 0.000 1.096 174 G CA 0.370 45.513 45.100 0.070 0.000 1.003 174 G HN 0.411 nan 8.290 nan 0.000 0.503 175 T N 0.833 115.488 114.554 0.168 0.000 2.823 175 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 175 T C -2.381 172.452 174.700 0.222 0.000 0.998 175 T CA -1.094 61.124 62.100 0.197 0.000 0.994 175 T CB 2.184 71.180 68.868 0.213 0.000 0.960 175 T HN 0.042 nan 8.240 nan 0.000 0.448 176 P HA 0.220 nan 4.420 nan 0.000 0.263 176 P C -0.363 176.977 177.300 0.066 0.000 1.276 176 P CA -0.192 62.955 63.100 0.078 0.000 0.986 176 P CB -0.072 31.666 31.700 0.064 0.000 1.105 177 A N 3.422 126.209 122.820 -0.054 0.000 3.004 177 A HA 0.132 4.452 4.320 -0.000 0.000 0.254 177 A C 1.034 178.556 177.584 -0.103 0.000 1.857 177 A CA -0.039 51.867 52.037 -0.217 0.000 1.460 177 A CB -1.353 17.375 19.000 -0.453 0.000 0.963 177 A HN 0.504 nan 8.150 nan 0.000 0.624 178 T N -2.375 112.175 114.554 -0.007 0.000 2.813 178 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 178 T C 1.257 175.962 174.700 0.007 0.000 1.036 178 T CA -0.044 62.063 62.100 0.013 0.000 1.044 178 T CB 0.601 69.496 68.868 0.045 0.000 0.993 178 T HN 0.442 nan 8.240 nan 0.000 0.535 179 M N 1.463 121.069 119.600 0.010 0.000 2.080 179 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 179 M C 2.351 178.654 176.300 0.005 0.000 1.068 179 M CA 2.514 57.811 55.300 -0.006 0.000 1.109 179 M CB -0.618 31.985 32.600 0.006 0.000 1.342 179 M HN 0.925 nan 8.290 nan 0.000 0.405 180 S N -0.380 115.340 115.700 0.034 0.000 2.383 180 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 180 S C 1.740 176.466 174.600 0.210 0.000 1.026 180 S CA 1.354 59.607 58.200 0.088 0.000 0.981 180 S CB -0.597 62.693 63.200 0.150 0.000 0.818 180 S HN 0.632 nan 8.310 nan 0.000 0.472 181 Q N 1.696 121.594 119.800 0.163 0.000 2.096 181 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 181 Q C 1.886 178.043 176.000 0.261 0.000 0.982 181 Q CA 1.920 57.844 55.803 0.202 0.000 0.850 181 Q CB -0.735 28.124 28.738 0.201 0.000 0.901 181 Q HN 0.712 nan 8.270 nan 0.000 0.422 182 I N 0.123 120.815 120.570 0.204 0.000 2.113 182 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 182 I C 2.265 178.508 176.117 0.210 0.000 1.070 182 I CA 1.129 62.552 61.300 0.205 0.000 1.332 182 I CB -0.643 37.369 38.000 0.020 0.000 1.044 182 I HN 0.366 nan 8.210 nan 0.000 0.402 183 A N 0.577 123.498 122.820 0.168 0.000 1.917 183 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 183 A C 2.403 180.279 177.584 0.486 0.000 1.182 183 A CA 1.891 54.056 52.037 0.214 0.000 0.633 183 A CB -0.601 18.345 19.000 -0.091 0.000 0.819 183 A HN 0.305 nan 8.150 nan 0.000 0.448 184 K N -0.179 120.559 120.400 0.564 0.000 2.009 184 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 184 K C 1.475 178.290 176.600 0.357 0.000 1.049 184 K CA 2.109 58.622 56.287 0.376 0.000 0.929 184 K CB -0.532 32.054 32.500 0.142 0.000 0.714 184 K HN 0.445 nan 8.250 nan 0.000 0.440 185 D N 0.576 121.135 120.400 0.265 0.000 2.097 185 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 185 D C 1.937 178.373 176.300 0.227 0.000 0.989 185 D CA 0.966 55.085 54.000 0.197 0.000 0.827 185 D CB -0.465 40.397 40.800 0.104 0.000 0.966 185 D HN 0.060 nan 8.370 nan 0.000 0.456 186 V N 0.494 120.550 119.914 0.236 0.000 2.490 186 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 186 V C 2.409 178.673 176.094 0.284 0.000 1.061 186 V CA 1.529 63.978 62.300 0.249 0.000 1.064 186 V CB -0.326 31.614 31.823 0.194 0.000 0.670 186 V HN 0.275 nan 8.190 nan 0.000 0.461 187 C N -0.597 118.858 119.300 0.259 0.000 2.446 187 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 187 C C 2.796 177.789 174.990 0.004 0.000 1.275 187 C CA 1.684 60.786 59.018 0.141 0.000 1.727 187 C CB -1.302 26.572 27.740 0.224 0.000 2.010 187 C HN 0.658 nan 8.230 nan 0.000 0.486 188 T N 0.914 115.533 114.554 0.109 0.000 2.720 188 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 188 T C 1.461 176.175 174.700 0.024 0.000 1.037 188 T CA 1.780 63.901 62.100 0.036 0.000 1.144 188 T CB -0.440 68.534 68.868 0.177 0.000 0.864 188 T HN 0.578 nan 8.240 nan 0.000 0.444 189 F N 1.785 121.738 119.950 0.004 0.000 2.102 189 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 189 F C 1.862 177.714 175.800 0.087 0.000 1.105 189 F CA 1.128 59.165 58.000 0.061 0.000 1.239 189 F CB -0.523 38.542 39.000 0.108 0.000 0.991 189 F HN 0.055 nan 8.300 nan 0.000 0.474 190 L N 0.071 121.280 121.223 -0.023 0.000 2.131 190 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 190 L C 2.581 179.284 176.870 -0.278 0.000 1.092 190 L CA 1.274 55.992 54.840 -0.203 0.000 0.759 190 L CB -0.719 41.315 42.059 -0.041 0.000 0.903 190 L HN 0.141 nan 8.230 nan 0.000 0.435 191 R N 0.130 120.467 120.500 -0.271 0.000 2.066 191 R HA -0.242 4.098 4.340 -0.000 0.000 0.232 191 R C 2.056 178.156 176.300 -0.332 0.000 1.131 191 R CA 1.754 57.646 56.100 -0.346 0.000 0.955 191 R CB -1.152 28.812 30.300 -0.560 0.000 0.851 191 R HN 0.422 nan 8.270 nan 0.000 0.432 192 W N 0.814 121.820 121.300 -0.491 0.000 2.358 192 W HA -0.052 4.608 4.660 -0.000 0.000 0.303 192 W C 1.943 178.183 176.519 -0.465 0.000 1.208 192 W CA 2.425 59.500 57.345 -0.450 0.000 1.274 192 W CB -0.576 28.628 29.460 -0.427 0.000 1.138 192 W HN 0.225 nan 8.180 nan 0.000 0.515 193 A N 0.516 122.951 122.820 -0.641 0.000 1.972 193 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 193 A C 2.056 179.168 177.584 -0.787 0.000 1.169 193 A CA 2.195 53.711 52.037 -0.869 0.000 0.635 193 A CB -1.360 17.197 19.000 -0.737 0.000 0.810 193 A HN 0.415 nan 8.150 nan 0.000 0.446 194 A N -0.126 122.336 122.820 -0.597 0.000 1.970 194 A HA 0.110 4.429 4.320 -0.000 0.000 0.216 194 A C 0.807 178.146 177.584 -0.408 0.000 1.170 194 A CA 1.178 52.907 52.037 -0.513 0.000 0.645 194 A CB -0.182 18.656 19.000 -0.270 0.000 0.816 194 A HN 0.708 nan 8.150 nan 0.000 0.447 195 E N -2.009 117.936 120.200 -0.425 0.000 2.829 195 E HA 0.288 4.638 4.350 -0.000 0.000 0.350 195 E C -2.692 173.693 176.600 -0.358 0.000 1.119 195 E CA -1.670 54.547 56.400 -0.305 0.000 0.764 195 E CB 0.822 30.444 29.700 -0.129 0.000 1.576 195 E HN 0.012 nan 8.360 nan 0.000 0.379 196 P HA -0.252 nan 4.420 nan 0.000 0.221 196 P C 1.184 178.411 177.300 -0.122 0.000 1.145 196 P CA 1.129 63.900 63.100 -0.549 0.000 0.795 196 P CB 0.207 31.552 31.700 -0.591 0.000 0.775 197 E N -0.966 119.175 120.200 -0.098 0.000 2.347 197 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 197 E C 1.710 178.332 176.600 0.036 0.000 1.008 197 E CA 0.653 57.041 56.400 -0.019 0.000 0.852 197 E CB -1.304 28.370 29.700 -0.045 0.000 0.783 197 E HN 0.382 nan 8.360 nan 0.000 0.505 198 H N 2.429 121.469 119.070 -0.050 0.000 2.280 198 H HA -0.238 4.318 4.556 -0.000 0.000 0.284 198 H C 0.955 176.303 175.328 0.034 0.000 1.108 198 H CA 2.902 58.942 56.048 -0.014 0.000 1.163 198 H CB -0.113 29.634 29.762 -0.025 0.000 1.358 198 H HN 0.193 nan 8.280 nan 0.000 0.505 199 D N 0.068 120.632 120.400 0.272 0.000 2.097 199 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 199 D C 2.472 178.811 176.300 0.065 0.000 0.989 199 D CA 1.428 55.546 54.000 0.196 0.000 0.827 199 D CB -0.628 40.332 40.800 0.266 0.000 0.966 199 D HN 0.579 nan 8.370 nan 0.000 0.456 200 Q N 0.390 120.230 119.800 0.066 0.000 2.135 200 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 200 Q C 2.223 178.218 176.000 -0.009 0.000 0.981 200 Q CA 1.129 56.950 55.803 0.028 0.000 0.856 200 Q CB 0.094 28.850 28.738 0.031 0.000 0.902 200 Q HN 0.086 nan 8.270 nan 0.000 0.425 201 R N 0.417 120.897 120.500 -0.034 0.000 2.091 201 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 201 R C 1.947 178.200 176.300 -0.078 0.000 1.136 201 R CA 1.731 57.792 56.100 -0.064 0.000 0.959 201 R CB 0.029 30.271 30.300 -0.096 0.000 0.856 201 R HN 0.265 nan 8.270 nan 0.000 0.437 202 K N -0.298 120.037 120.400 -0.107 0.000 2.062 202 K HA -0.108 4.211 4.320 -0.000 0.000 0.205 202 K C 2.238 178.816 176.600 -0.037 0.000 1.051 202 K CA 0.782 57.016 56.287 -0.089 0.000 0.941 202 K CB -0.195 32.234 32.500 -0.118 0.000 0.719 202 K HN 0.118 nan 8.250 nan 0.000 0.440 203 R N 1.052 121.541 120.500 -0.019 0.000 2.105 203 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 203 R C 2.221 178.515 176.300 -0.010 0.000 1.135 203 R CA 1.348 57.445 56.100 -0.005 0.000 0.967 203 R CB -0.055 30.249 30.300 0.006 0.000 0.861 203 R HN 0.170 nan 8.270 nan 0.000 0.442 204 M N -0.803 118.788 119.600 -0.015 0.000 2.175 204 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 204 M C 2.203 178.493 176.300 -0.018 0.000 1.063 204 M CA 1.621 56.912 55.300 -0.015 0.000 1.119 204 M CB -0.234 32.355 32.600 -0.018 0.000 1.377 204 M HN 0.384 nan 8.290 nan 0.000 0.415 205 G N 0.467 109.252 108.800 -0.025 0.000 2.422 205 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 205 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 205 G C 1.373 176.264 174.900 -0.015 0.000 1.146 205 G CA 0.586 45.672 45.100 -0.023 0.000 0.769 205 G HN 0.347 nan 8.290 nan 0.000 0.547 206 L N 0.622 121.838 121.223 -0.012 0.000 2.017 206 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 206 L C 2.726 179.592 176.870 -0.005 0.000 1.073 206 L CA 2.062 56.898 54.840 -0.007 0.000 0.745 206 L CB -0.545 41.512 42.059 -0.003 0.000 0.894 206 L HN 0.144 nan 8.230 nan 0.000 0.432 207 K N -1.079 119.318 120.400 -0.006 0.000 2.057 207 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 207 K C 2.124 178.722 176.600 -0.005 0.000 1.049 207 K CA 1.665 57.950 56.287 -0.004 0.000 0.931 207 K CB -0.426 32.072 32.500 -0.004 0.000 0.714 207 K HN 0.357 nan 8.250 nan 0.000 0.440 208 M N 1.464 121.059 119.600 -0.007 0.000 2.065 208 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 208 M C 1.942 178.238 176.300 -0.006 0.000 1.069 208 M CA 1.735 57.030 55.300 -0.007 0.000 1.110 208 M CB -0.511 32.082 32.600 -0.011 0.000 1.328 208 M HN 0.184 nan 8.290 nan 0.000 0.405 209 L N 0.046 121.266 121.223 -0.007 0.000 1.989 209 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 209 L C 2.575 179.443 176.870 -0.003 0.000 1.071 209 L CA 1.218 56.054 54.840 -0.006 0.000 0.749 209 L CB -0.736 41.319 42.059 -0.006 0.000 0.890 209 L HN 0.354 nan 8.230 nan 0.000 0.431 210 L N -0.719 120.503 121.223 -0.002 0.000 1.989 210 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 210 L C 2.557 179.428 176.870 0.001 0.000 1.071 210 L CA 1.118 55.958 54.840 -0.001 0.000 0.749 210 L CB -0.524 41.534 42.059 -0.001 0.000 0.890 210 L HN 0.247 nan 8.230 nan 0.000 0.431 211 I N -0.596 119.974 120.570 0.001 0.000 2.286 211 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 211 I C 2.809 178.929 176.117 0.006 0.000 1.115 211 I CA 1.375 62.677 61.300 0.003 0.000 1.392 211 I CB -1.098 36.903 38.000 0.003 0.000 1.065 211 I HN 0.253 nan 8.210 nan 0.000 0.418 212 S N 0.548 116.250 115.700 0.003 0.000 2.356 212 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 212 S C 2.255 176.859 174.600 0.006 0.000 1.032 212 S CA 1.449 59.651 58.200 0.004 0.000 1.005 212 S CB -0.090 63.109 63.200 -0.002 0.000 0.867 212 S HN 0.477 nan 8.310 nan 0.000 0.449 213 A N 1.638 124.460 122.820 0.003 0.000 1.858 213 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 213 A C 2.158 179.749 177.584 0.013 0.000 1.190 213 A CA 1.773 53.812 52.037 0.004 0.000 0.617 213 A CB -1.097 17.904 19.000 0.001 0.000 0.827 213 A HN 0.565 nan 8.150 nan 0.000 0.443 214 L N -0.742 120.487 121.223 0.012 0.000 1.955 214 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 214 L C 2.255 179.141 176.870 0.026 0.000 1.072 214 L CA 2.318 57.167 54.840 0.015 0.000 0.755 214 L CB -0.860 41.205 42.059 0.008 0.000 0.888 214 L HN 0.306 nan 8.230 nan 0.000 0.432 215 L N -0.602 120.636 121.223 0.025 0.000 2.081 215 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 215 L C 2.393 179.295 176.870 0.052 0.000 1.080 215 L CA 2.475 57.336 54.840 0.035 0.000 0.754 215 L CB -1.159 40.916 42.059 0.026 0.000 0.893 215 L HN 0.444 nan 8.230 nan 0.000 0.433 216 T N -1.375 113.207 114.554 0.046 0.000 2.777 216 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 216 T C 1.976 176.738 174.700 0.103 0.000 1.040 216 T CA 1.425 63.561 62.100 0.059 0.000 1.141 216 T CB -0.189 68.693 68.868 0.024 0.000 0.868 216 T HN 0.395 nan 8.240 nan 0.000 0.444 217 S N 1.776 117.530 115.700 0.090 0.000 2.351 217 S HA -0.035 4.434 4.470 -0.000 0.000 0.220 217 S C 2.074 176.784 174.600 0.183 0.000 1.035 217 S CA 1.039 59.321 58.200 0.135 0.000 1.031 217 S CB -0.683 62.566 63.200 0.083 0.000 0.928 217 S HN 0.335 nan 8.310 nan 0.000 0.433 218 L N 1.035 122.330 121.223 0.120 0.000 2.013 218 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 218 L C 2.341 179.315 176.870 0.173 0.000 1.073 218 L CA 1.334 56.246 54.840 0.120 0.000 0.753 218 L CB -0.646 41.452 42.059 0.065 0.000 0.890 218 L HN 0.290 nan 8.230 nan 0.000 0.432 219 L N -1.985 119.328 121.223 0.150 0.000 2.201 219 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 219 L C 2.466 179.445 176.870 0.182 0.000 1.105 219 L CA 0.984 55.912 54.840 0.145 0.000 0.775 219 L CB -0.489 41.638 42.059 0.113 0.000 0.913 219 L HN 0.253 nan 8.230 nan 0.000 0.440 220 Y N -0.611 119.740 120.300 0.086 0.000 2.163 220 Y HA -0.368 4.182 4.550 -0.000 0.000 0.288 220 Y C 2.727 178.684 175.900 0.095 0.000 1.136 220 Y CA 1.637 59.778 58.100 0.068 0.000 1.147 220 Y CB -0.203 38.292 38.460 0.057 0.000 0.987 220 Y HN 0.119 nan 8.280 nan 0.000 0.509 221 Y N 0.549 120.824 120.300 -0.042 0.000 2.165 221 Y HA -0.348 4.202 4.550 -0.000 0.000 0.286 221 Y C 2.160 178.031 175.900 -0.049 0.000 1.155 221 Y CA 2.180 60.225 58.100 -0.093 0.000 1.164 221 Y CB -0.426 38.029 38.460 -0.009 0.000 0.978 221 Y HN 0.161 nan 8.280 nan 0.000 0.513 222 M N -0.060 119.559 119.600 0.030 0.000 2.132 222 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 222 M C 2.348 178.648 176.300 -0.000 0.000 1.065 222 M CA 1.641 56.947 55.300 0.010 0.000 1.122 222 M CB -0.356 32.308 32.600 0.107 0.000 1.365 222 M HN 0.058 nan 8.290 nan 0.000 0.411 223 K N 0.807 121.206 120.400 -0.002 0.000 2.026 223 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 223 K C 1.994 178.619 176.600 0.042 0.000 1.048 223 K CA 1.546 57.873 56.287 0.068 0.000 0.929 223 K CB -0.162 32.345 32.500 0.011 0.000 0.713 223 K HN 0.223 nan 8.250 nan 0.000 0.439 224 R N -0.177 120.186 120.500 -0.228 0.000 2.081 224 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 224 R C 2.381 178.578 176.300 -0.173 0.000 1.131 224 R CA 1.694 57.638 56.100 -0.261 0.000 0.960 224 R CB -1.194 28.803 30.300 -0.505 0.000 0.856 224 R HN 0.518 nan 8.270 nan 0.000 0.436 225 H N 1.450 120.281 119.070 -0.398 0.000 2.319 225 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 225 H C 1.802 177.037 175.328 -0.155 0.000 1.092 225 H CA 1.902 57.733 56.048 -0.360 0.000 1.302 225 H CB 0.249 29.714 29.762 -0.496 0.000 1.373 225 H HN -0.119 nan 8.280 nan 0.000 0.497 226 K N -0.165 120.182 120.400 -0.088 0.000 2.025 226 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 226 K C 2.172 178.663 176.600 -0.182 0.000 1.049 226 K CA 1.307 57.509 56.287 -0.142 0.000 0.933 226 K CB -0.829 31.647 32.500 -0.041 0.000 0.714 226 K HN 0.445 nan 8.250 nan 0.000 0.438 227 W N 2.160 123.372 121.300 -0.147 0.000 2.465 227 W HA -0.137 4.523 4.660 -0.000 0.000 0.268 227 W C 2.386 178.826 176.519 -0.132 0.000 1.242 227 W CA 1.523 58.797 57.345 -0.119 0.000 1.248 227 W CB -0.720 28.683 29.460 -0.097 0.000 1.118 227 W HN 0.192 nan 8.180 nan 0.000 0.587 228 S N -0.176 115.524 115.700 0.001 0.000 2.413 228 S HA -0.276 4.194 4.470 -0.000 0.000 0.237 228 S C 1.765 176.327 174.600 -0.064 0.000 1.044 228 S CA 1.816 59.984 58.200 -0.053 0.000 1.024 228 S CB -1.166 61.951 63.200 -0.138 0.000 0.829 228 S HN 0.114 nan 8.310 nan 0.000 0.475 229 V N 1.730 121.574 119.914 -0.117 0.000 2.407 229 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 229 V C 2.473 178.519 176.094 -0.079 0.000 1.055 229 V CA 2.002 64.231 62.300 -0.117 0.000 1.049 229 V CB -0.727 30.997 31.823 -0.165 0.000 0.662 229 V HN 0.531 nan 8.190 nan 0.000 0.455 230 L N -1.395 119.789 121.223 -0.065 0.000 2.249 230 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 230 L C 2.552 179.455 176.870 0.055 0.000 1.090 230 L CA 0.591 55.423 54.840 -0.014 0.000 0.802 230 L CB -0.542 41.503 42.059 -0.022 0.000 0.947 230 L HN 0.132 nan 8.230 nan 0.000 0.453 231 K N 0.639 121.091 120.400 0.086 0.000 2.057 231 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 231 K C 2.242 178.862 176.600 0.034 0.000 1.049 231 K CA 1.861 58.194 56.287 0.077 0.000 0.931 231 K CB -0.357 32.188 32.500 0.075 0.000 0.714 231 K HN 0.382 nan 8.250 nan 0.000 0.440 232 S N 0.309 116.017 115.700 0.012 0.000 2.548 232 S HA 0.019 4.489 4.470 -0.000 0.000 0.215 232 S C 0.930 175.529 174.600 -0.001 0.000 0.976 232 S CA -0.395 57.806 58.200 0.002 0.000 0.908 232 S CB 0.045 63.240 63.200 -0.008 0.000 0.781 232 S HN 0.167 nan 8.310 nan 0.000 0.519 233 R N 2.080 122.578 120.500 -0.003 0.000 2.638 233 R HA 0.081 4.421 4.340 -0.000 0.000 0.268 233 R C -0.862 175.438 176.300 0.001 0.000 1.006 233 R CA 0.618 56.713 56.100 -0.007 0.000 1.088 233 R CB 0.287 30.580 30.300 -0.012 0.000 0.950 233 R HN 0.320 nan 8.270 nan 0.000 0.419 234 K N 5.507 125.907 120.400 0.000 0.000 2.371 234 K HA 0.395 4.715 4.320 -0.000 0.000 0.251 234 K C -0.540 176.065 176.600 0.008 0.000 0.934 234 K CA -0.777 55.514 56.287 0.006 0.000 0.798 234 K CB 2.139 34.642 32.500 0.006 0.000 1.204 234 K HN 0.593 nan 8.250 nan 0.000 0.427 235 M N -0.440 119.169 119.600 0.015 0.000 2.658 235 M HA 0.873 5.353 4.480 -0.000 0.000 0.295 235 M C -1.603 174.718 176.300 0.036 0.000 1.248 235 M CA -0.964 54.350 55.300 0.022 0.000 0.843 235 M CB 2.475 35.087 32.600 0.020 0.000 1.749 235 M HN 0.617 nan 8.290 nan 0.000 0.464 236 A N 1.200 124.052 122.820 0.053 0.000 2.549 236 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 236 A C -2.406 175.263 177.584 0.143 0.000 1.061 236 A CA -0.510 51.574 52.037 0.078 0.000 0.690 236 A CB 1.560 20.588 19.000 0.047 0.000 1.287 236 A HN 0.853 nan 8.150 nan 0.000 0.402 237 Y N 2.239 122.538 120.300 -0.002 0.000 2.385 237 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 237 Y C 0.192 176.090 175.900 -0.002 0.000 0.965 237 Y CA -0.955 57.144 58.100 -0.002 0.000 1.180 237 Y CB 0.798 39.257 38.460 -0.002 0.000 1.139 237 Y HN 0.585 nan 8.280 nan 0.000 0.502 238 R N 7.796 128.186 120.500 -0.183 0.000 2.860 238 R HA 0.269 4.609 4.340 -0.000 0.000 0.282 238 R C -2.451 173.635 176.300 -0.358 0.000 1.408 238 R CA -1.519 54.423 56.100 -0.263 0.000 1.636 238 R CB 0.373 30.613 30.300 -0.101 0.000 1.187 238 R HN 0.584 nan 8.270 nan 0.000 0.611 239 P HA 0.198 nan 4.420 nan 0.000 0.272 239 P C -2.124 175.048 177.300 -0.213 0.000 1.230 239 P CA -1.008 61.839 63.100 -0.422 0.000 0.788 239 P CB 0.822 32.195 31.700 -0.546 0.000 0.949 240 P HA -0.109 nan 4.420 nan 0.000 0.218 240 P C 0.292 177.547 177.300 -0.075 0.000 1.148 240 P CA 0.908 63.963 63.100 -0.075 0.000 0.822 240 P CB -0.065 31.608 31.700 -0.044 0.000 0.784 241 K N 0.000 120.351 120.400 -0.082 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 241 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543