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 1uj1_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQCSG DATA SEQUENCE V 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.897 175.800 0.161 0.000 0.967 3 F CA 0.000 58.027 58.000 0.045 0.000 1.383 3 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 4 R N 3.725 124.155 120.500 -0.117 0.000 2.539 4 R HA 0.377 4.717 4.340 0.000 0.000 0.275 4 R C -0.228 176.061 176.300 -0.019 0.000 1.077 4 R CA -0.611 55.467 56.100 -0.038 0.000 1.097 4 R CB 0.984 31.247 30.300 -0.061 0.000 1.018 4 R HN 0.469 nan 8.270 nan 0.000 0.483 5 K N 3.305 123.718 120.400 0.022 0.000 2.297 5 K HA 0.187 4.508 4.320 0.000 0.000 0.286 5 K C -0.013 176.463 176.600 -0.206 0.000 1.053 5 K CA 0.271 56.429 56.287 -0.215 0.000 0.940 5 K CB 0.962 33.197 32.500 -0.441 0.000 1.019 5 K HN 0.303 nan 8.250 nan 0.000 0.475 6 M N 1.769 121.225 119.600 -0.240 0.000 2.578 6 M HA 0.427 4.907 4.480 0.000 0.000 0.321 6 M C -0.314 175.802 176.300 -0.307 0.000 1.182 6 M CA -0.829 54.333 55.300 -0.231 0.000 0.965 6 M CB 2.121 34.592 32.600 -0.215 0.000 1.694 6 M HN 0.658 nan 8.290 nan 0.000 0.461 7 A N 1.290 123.966 122.820 -0.239 0.000 2.282 7 A HA 0.794 5.115 4.320 0.000 0.000 0.319 7 A C -0.926 176.520 177.584 -0.229 0.000 1.121 7 A CA -0.524 51.364 52.037 -0.249 0.000 0.836 7 A CB 0.472 19.396 19.000 -0.125 0.000 1.146 7 A HN 0.648 nan 8.150 nan 0.000 0.494 8 F N 0.565 120.459 119.950 -0.094 0.000 2.450 8 F HA 0.365 4.892 4.527 0.000 0.000 0.339 8 F C -1.687 174.177 175.800 0.107 0.000 1.146 8 F CA -1.308 56.701 58.000 0.015 0.000 1.267 8 F CB 0.087 39.132 39.000 0.074 0.000 1.178 8 F HN 0.294 nan 8.300 nan 0.000 0.585 9 P HA 0.019 nan 4.420 nan 0.000 0.264 9 P C 0.085 177.545 177.300 0.268 0.000 1.193 9 P CA 0.282 63.509 63.100 0.211 0.000 0.763 9 P CB 0.605 32.398 31.700 0.155 0.000 0.810 10 S N 1.328 117.158 115.700 0.218 0.000 2.575 10 S HA 0.039 4.509 4.470 0.000 0.000 0.215 10 S C 2.068 176.693 174.600 0.042 0.000 0.966 10 S CA 0.394 58.712 58.200 0.197 0.000 0.911 10 S CB -0.769 62.562 63.200 0.219 0.000 0.780 10 S HN 0.478 nan 8.310 nan 0.000 0.514 11 G N 2.818 111.644 108.800 0.043 0.000 2.513 11 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 11 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 11 G C 1.476 176.358 174.900 -0.030 0.000 1.160 11 G CA 0.972 46.079 45.100 0.012 0.000 0.767 11 G HN 0.569 nan 8.290 nan 0.000 0.571 12 K N -0.247 120.117 120.400 -0.060 0.000 2.152 12 K HA -0.014 4.307 4.320 0.000 0.000 0.206 12 K C 2.484 179.010 176.600 -0.122 0.000 1.048 12 K CA 1.088 57.321 56.287 -0.090 0.000 0.933 12 K CB -0.106 32.328 32.500 -0.109 0.000 0.721 12 K HN 0.307 nan 8.250 nan 0.000 0.447 13 V N 1.013 120.793 119.914 -0.222 0.000 2.599 13 V HA -0.114 4.006 4.120 0.000 0.000 0.245 13 V C 1.817 177.875 176.094 -0.060 0.000 1.046 13 V CA 1.217 63.401 62.300 -0.193 0.000 1.065 13 V CB -0.257 31.228 31.823 -0.563 0.000 0.703 13 V HN 0.258 nan 8.190 nan 0.000 0.464 14 E N 1.035 121.210 120.200 -0.042 0.000 2.097 14 E HA -0.208 4.142 4.350 0.000 0.000 0.196 14 E C 2.180 178.794 176.600 0.024 0.000 1.000 14 E CA 1.442 57.850 56.400 0.013 0.000 0.804 14 E CB -0.443 29.273 29.700 0.026 0.000 0.740 14 E HN 0.627 nan 8.360 nan 0.000 0.454 15 G N -0.434 108.368 108.800 0.004 0.000 2.708 15 G HA2 -0.175 3.786 3.960 0.000 0.000 0.210 15 G HA3 -0.175 3.786 3.960 0.000 0.000 0.210 15 G C 1.071 175.973 174.900 0.005 0.000 1.141 15 G CA 0.421 45.524 45.100 0.004 0.000 0.788 15 G HN 0.285 nan 8.290 nan 0.000 0.531 16 C N 0.236 119.550 119.300 0.023 0.000 3.183 16 C HA 0.440 4.900 4.460 0.000 0.000 0.285 16 C C 0.547 175.608 174.990 0.119 0.000 1.313 16 C CA -0.819 58.225 59.018 0.044 0.000 1.711 16 C CB -0.595 27.142 27.740 -0.004 0.000 2.135 16 C HN 0.248 nan 8.230 nan 0.000 0.651 17 M N 2.378 122.037 119.600 0.098 0.000 2.216 17 M HA 0.492 4.972 4.480 0.000 0.000 0.356 17 M C -0.073 176.289 176.300 0.104 0.000 1.205 17 M CA 0.218 55.567 55.300 0.080 0.000 1.122 17 M CB 0.513 33.144 32.600 0.052 0.000 1.571 17 M HN 0.207 nan 8.290 nan 0.000 0.464 18 V N 1.120 121.070 119.914 0.061 0.000 3.167 18 V HA 0.667 4.787 4.120 0.000 0.000 0.310 18 V C -1.013 175.071 176.094 -0.016 0.000 1.207 18 V CA -1.055 61.257 62.300 0.019 0.000 1.059 18 V CB 2.093 33.891 31.823 -0.042 0.000 1.079 18 V HN 0.873 nan 8.190 nan 0.000 0.446 19 Q N 0.683 120.465 119.800 -0.030 0.000 2.282 19 Q HA 0.752 5.093 4.340 0.000 0.000 0.260 19 Q C -1.730 174.244 176.000 -0.043 0.000 0.964 19 Q CA -0.613 55.175 55.803 -0.025 0.000 0.880 19 Q CB 2.097 30.832 28.738 -0.004 0.000 1.286 19 Q HN 0.797 nan 8.270 nan 0.000 0.445 20 V N 3.076 122.969 119.914 -0.035 0.000 2.604 20 V HA 0.549 4.669 4.120 0.000 0.000 0.305 20 V C -0.549 175.554 176.094 0.014 0.000 1.043 20 V CA -0.554 61.733 62.300 -0.022 0.000 0.888 20 V CB 2.116 33.911 31.823 -0.047 0.000 0.995 20 V HN 0.885 nan 8.190 nan 0.000 0.429 21 T N 3.029 117.608 114.554 0.042 0.000 2.881 21 T HA 0.396 4.747 4.350 0.000 0.000 0.290 21 T C -1.090 173.637 174.700 0.046 0.000 1.000 21 T CA -0.330 61.793 62.100 0.037 0.000 0.978 21 T CB 1.380 70.255 68.868 0.013 0.000 0.997 21 T HN 0.778 nan 8.240 nan 0.000 0.443 22 C N 3.839 123.154 119.300 0.024 0.000 2.383 22 C HA 0.751 5.212 4.460 0.000 0.000 0.330 22 C C 1.337 176.292 174.990 -0.058 0.000 1.168 22 C CA 0.927 59.908 59.018 -0.061 0.000 1.374 22 C CB -1.035 26.694 27.740 -0.018 0.000 2.014 22 C HN 1.271 nan 8.230 nan 0.000 0.439 23 G N 4.825 113.573 108.800 -0.086 0.000 2.596 23 G HA2 -0.347 3.613 3.960 0.000 0.000 0.304 23 G HA3 -0.347 3.613 3.960 0.000 0.000 0.304 23 G C 1.126 176.011 174.900 -0.026 0.000 1.189 23 G CA 1.107 46.172 45.100 -0.058 0.000 0.986 23 G HN 1.379 nan 8.290 nan 0.000 0.548 24 T N 0.681 115.229 114.554 -0.011 0.000 3.081 24 T HA 0.381 4.732 4.350 0.000 0.000 0.250 24 T C 1.042 175.754 174.700 0.021 0.000 1.100 24 T CA 1.789 63.892 62.100 0.004 0.000 1.038 24 T CB -0.368 68.503 68.868 0.006 0.000 0.962 24 T HN 0.716 nan 8.240 nan 0.000 0.516 25 T N 2.361 116.931 114.554 0.026 0.000 2.845 25 T HA 0.545 4.896 4.350 0.000 0.000 0.288 25 T C -0.590 174.136 174.700 0.042 0.000 0.980 25 T CA -0.330 61.799 62.100 0.048 0.000 1.071 25 T CB 1.488 70.399 68.868 0.071 0.000 0.941 25 T HN 0.148 nan 8.240 nan 0.000 0.487 26 T N 3.992 118.575 114.554 0.048 0.000 2.921 26 T HA 0.676 5.026 4.350 0.000 0.000 0.297 26 T C -0.859 173.862 174.700 0.035 0.000 1.013 26 T CA -0.771 61.351 62.100 0.037 0.000 0.990 26 T CB 1.062 69.954 68.868 0.041 0.000 1.023 26 T HN 0.499 nan 8.240 nan 0.000 0.447 27 L N 0.354 121.579 121.223 0.003 0.000 2.630 27 L HA 0.742 5.083 4.340 0.000 0.000 0.249 27 L C -0.834 176.009 176.870 -0.044 0.000 1.130 27 L CA -1.199 53.629 54.840 -0.020 0.000 0.987 27 L CB 0.567 42.586 42.059 -0.067 0.000 1.575 27 L HN 0.320 nan 8.230 nan 0.000 0.386 28 N N -0.406 118.250 118.700 -0.072 0.000 2.492 28 N HA 0.704 5.444 4.740 0.000 0.000 0.289 28 N C -0.605 174.848 175.510 -0.095 0.000 1.133 28 N CA 0.056 53.064 53.050 -0.069 0.000 0.961 28 N CB 1.864 40.311 38.487 -0.067 0.000 1.186 28 N HN 0.971 nan 8.380 nan 0.000 0.493 29 G N -0.063 108.695 108.800 -0.070 0.000 2.605 29 G HA2 0.557 4.518 3.960 0.000 0.000 0.296 29 G HA3 0.557 4.518 3.960 0.000 0.000 0.296 29 G C -1.397 173.484 174.900 -0.031 0.000 1.304 29 G CA -0.554 44.501 45.100 -0.074 0.000 0.941 29 G HN 0.425 nan 8.290 nan 0.000 0.475 30 L N 1.000 122.213 121.223 -0.017 0.000 2.325 30 L HA 0.595 4.935 4.340 0.000 0.000 0.281 30 L C -1.464 175.494 176.870 0.146 0.000 1.004 30 L CA -1.032 53.797 54.840 -0.018 0.000 0.823 30 L CB 1.359 43.284 42.059 -0.224 0.000 1.236 30 L HN 0.624 nan 8.230 nan 0.000 0.415 31 W N 8.034 129.288 121.300 -0.077 0.000 2.278 31 W HA 0.566 5.226 4.660 0.000 0.000 0.317 31 W C -1.898 174.586 176.519 -0.059 0.000 1.030 31 W CA -1.146 56.166 57.345 -0.055 0.000 1.334 31 W CB 0.757 30.186 29.460 -0.051 0.000 1.215 31 W HN 0.291 nan 8.180 nan 0.000 0.405 32 L N 7.989 129.260 121.223 0.080 0.000 2.356 32 L HA 0.279 4.619 4.340 0.000 0.000 0.277 32 L C 0.558 177.417 176.870 -0.018 0.000 0.996 32 L CA -0.807 53.962 54.840 -0.118 0.000 0.822 32 L CB 1.684 43.584 42.059 -0.265 0.000 1.256 32 L HN 0.441 nan 8.230 nan 0.000 0.413 33 D N 1.767 122.097 120.400 -0.116 0.000 3.417 33 D HA -0.280 4.361 4.640 0.000 0.000 0.163 33 D C 0.372 176.725 176.300 0.089 0.000 1.070 33 D CA 2.139 56.120 54.000 -0.032 0.000 1.047 33 D CB -0.156 40.680 40.800 0.060 0.000 0.514 33 D HN 0.935 nan 8.370 nan 0.000 0.532 34 D N 0.342 120.827 120.400 0.141 0.000 2.460 34 D HA 0.136 4.776 4.640 0.000 0.000 0.229 34 D C -0.199 176.184 176.300 0.139 0.000 1.170 34 D CA 0.111 54.235 54.000 0.207 0.000 0.827 34 D CB -0.177 40.695 40.800 0.119 0.000 0.973 34 D HN 0.090 nan 8.370 nan 0.000 0.496 35 T N -0.457 114.175 114.554 0.129 0.000 2.876 35 T HA 0.500 4.850 4.350 0.000 0.000 0.289 35 T C -0.609 174.036 174.700 -0.091 0.000 1.014 35 T CA -0.651 61.391 62.100 -0.097 0.000 0.986 35 T CB 2.574 71.269 68.868 -0.288 0.000 1.021 35 T HN -0.154 nan 8.240 nan 0.000 0.458 36 V N 3.326 123.078 119.914 -0.271 0.000 2.487 36 V HA 0.473 4.593 4.120 0.000 0.000 0.298 36 V C -1.355 174.522 176.094 -0.362 0.000 1.028 36 V CA -0.854 61.329 62.300 -0.196 0.000 0.860 36 V CB 1.027 32.724 31.823 -0.210 0.000 0.991 36 V HN 0.828 nan 8.190 nan 0.000 0.427 37 Y N 3.837 124.061 120.300 -0.126 0.000 2.360 37 Y HA 0.715 5.265 4.550 0.000 0.000 0.337 37 Y C 0.467 176.233 175.900 -0.222 0.000 1.039 37 Y CA -0.614 57.380 58.100 -0.177 0.000 1.109 37 Y CB 1.795 40.130 38.460 -0.208 0.000 1.201 37 Y HN 0.856 nan 8.280 nan 0.000 0.458 38 C N 0.970 120.203 119.300 -0.112 0.000 3.321 38 C HA 0.663 5.123 4.460 0.000 0.000 0.329 38 C C -3.088 171.724 174.990 -0.296 0.000 1.394 38 C CA -2.863 56.026 59.018 -0.215 0.000 1.291 38 C CB 1.668 29.284 27.740 -0.207 0.000 1.606 38 C HN 0.511 nan 8.230 nan 0.000 0.463 39 P HA 0.221 nan 4.420 nan 0.000 0.267 39 P C 0.848 177.940 177.300 -0.347 0.000 1.205 39 P CA 0.106 62.844 63.100 -0.603 0.000 0.765 39 P CB 0.462 31.542 31.700 -1.033 0.000 0.828 40 R N 4.711 125.110 120.500 -0.168 0.000 2.159 40 R HA -0.204 4.136 4.340 0.000 0.000 0.237 40 R C 1.631 177.992 176.300 0.102 0.000 1.131 40 R CA 1.530 57.584 56.100 -0.077 0.000 0.982 40 R CB -1.083 29.114 30.300 -0.171 0.000 0.868 40 R HN 0.625 nan 8.270 nan 0.000 0.453 41 H N 0.384 119.550 119.070 0.160 0.000 2.567 41 H HA 0.015 4.571 4.556 0.000 0.000 0.276 41 H C 1.601 177.026 175.328 0.161 0.000 1.016 41 H CA 0.747 56.970 56.048 0.293 0.000 1.186 41 H CB 0.035 29.962 29.762 0.275 0.000 1.351 41 H HN 0.185 nan 8.280 nan 0.000 0.605 42 V N 2.387 122.283 119.914 -0.030 0.000 2.594 42 V HA -0.194 3.926 4.120 0.000 0.000 0.253 42 V C 2.367 178.540 176.094 0.132 0.000 1.069 42 V CA 1.491 63.803 62.300 0.020 0.000 1.082 42 V CB -0.632 31.172 31.823 -0.033 0.000 0.680 42 V HN 0.654 nan 8.190 nan 0.000 0.469 43 I N -1.994 118.687 120.570 0.185 0.000 3.428 43 I HA 0.115 4.286 4.170 0.000 0.000 0.286 43 I C 0.821 177.002 176.117 0.107 0.000 1.287 43 I CA -0.072 61.322 61.300 0.156 0.000 1.396 43 I CB -0.865 37.254 38.000 0.199 0.000 1.062 43 I HN 0.195 nan 8.210 nan 0.000 0.471 44 C N 1.251 120.642 119.300 0.151 0.000 2.370 44 C HA 0.522 4.982 4.460 0.000 0.000 0.354 44 C C 1.002 176.036 174.990 0.073 0.000 1.218 44 C CA -0.213 58.855 59.018 0.084 0.000 2.154 44 C CB 1.172 28.974 27.740 0.103 0.000 2.391 44 C HN 0.468 nan 8.230 nan 0.000 0.540 45 T N 0.404 114.973 114.554 0.025 0.000 2.884 45 T HA 0.480 4.830 4.350 0.000 0.000 0.277 45 T C 1.138 175.846 174.700 0.014 0.000 0.976 45 T CA 0.280 62.392 62.100 0.021 0.000 0.956 45 T CB 0.985 69.853 68.868 0.001 0.000 1.113 45 T HN 0.789 nan 8.240 nan 0.000 0.554 46 A N 1.095 123.922 122.820 0.011 0.000 1.883 46 A HA -0.057 4.263 4.320 0.000 0.000 0.217 46 A C 2.205 179.783 177.584 -0.011 0.000 1.186 46 A CA 1.625 53.663 52.037 0.001 0.000 0.624 46 A CB -0.903 18.100 19.000 0.005 0.000 0.822 46 A HN 0.887 nan 8.150 nan 0.000 0.444 47 E N 0.260 120.453 120.200 -0.012 0.000 2.118 47 E HA -0.196 4.154 4.350 0.000 0.000 0.195 47 E C 1.465 178.044 176.600 -0.034 0.000 0.992 47 E CA 1.373 57.761 56.400 -0.020 0.000 0.804 47 E CB -0.430 29.259 29.700 -0.018 0.000 0.741 47 E HN 0.559 nan 8.360 nan 0.000 0.458 48 D N 0.073 120.448 120.400 -0.042 0.000 2.265 48 D HA -0.144 4.497 4.640 0.000 0.000 0.208 48 D C 1.755 178.002 176.300 -0.090 0.000 0.977 48 D CA 0.631 54.586 54.000 -0.076 0.000 0.871 48 D CB -0.091 40.655 40.800 -0.091 0.000 0.925 48 D HN 0.185 nan 8.370 nan 0.000 0.485 49 M N 0.009 119.577 119.600 -0.052 0.000 2.374 49 M HA -0.085 4.395 4.480 0.000 0.000 0.264 49 M C 1.987 178.268 176.300 -0.032 0.000 1.067 49 M CA 0.472 55.750 55.300 -0.038 0.000 1.103 49 M CB -0.489 32.092 32.600 -0.032 0.000 1.402 49 M HN 0.075 nan 8.290 nan 0.000 0.444 50 L N -0.126 121.077 121.223 -0.034 0.000 2.042 50 L HA -0.148 4.192 4.340 0.000 0.000 0.210 50 L C 0.953 177.807 176.870 -0.026 0.000 1.076 50 L CA 1.550 56.375 54.840 -0.025 0.000 0.749 50 L CB -0.941 41.104 42.059 -0.024 0.000 0.893 50 L HN 0.517 nan 8.230 nan 0.000 0.432 51 N N -0.901 117.774 118.700 -0.043 0.000 3.029 51 N HA 0.132 4.872 4.740 0.000 0.000 0.198 51 N C -2.642 172.818 175.510 -0.083 0.000 1.444 51 N CA -0.757 52.269 53.050 -0.041 0.000 0.784 51 N CB 1.033 39.503 38.487 -0.027 0.000 1.539 51 N HN -0.086 nan 8.380 nan 0.000 0.582 52 P HA 0.130 nan 4.420 nan 0.000 0.271 52 P C -1.012 176.131 177.300 -0.261 0.000 1.216 52 P CA -0.222 62.685 63.100 -0.322 0.000 0.776 52 P CB 0.604 31.872 31.700 -0.720 0.000 0.881 53 N N 2.133 120.706 118.700 -0.211 0.000 2.816 53 N HA 0.093 4.833 4.740 0.000 0.000 0.236 53 N C 0.474 175.940 175.510 -0.074 0.000 1.076 53 N CA -0.307 52.698 53.050 -0.075 0.000 0.902 53 N CB -0.093 38.374 38.487 -0.034 0.000 1.149 53 N HN 0.280 nan 8.380 nan 0.000 0.506 54 Y N 1.551 121.876 120.300 0.042 0.000 2.151 54 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 54 Y C 1.700 177.630 175.900 0.050 0.000 1.166 54 Y CA 1.606 59.738 58.100 0.053 0.000 1.163 54 Y CB 0.282 38.780 38.460 0.063 0.000 0.974 54 Y HN 0.473 nan 8.280 nan 0.000 0.511 55 E N -0.233 120.081 120.200 0.191 0.000 2.077 55 E HA -0.209 4.141 4.350 0.000 0.000 0.193 55 E C 1.709 178.363 176.600 0.089 0.000 0.989 55 E CA 1.516 57.992 56.400 0.127 0.000 0.800 55 E CB -0.346 29.411 29.700 0.094 0.000 0.746 55 E HN 0.493 nan 8.360 nan 0.000 0.452 56 D N -0.013 120.422 120.400 0.059 0.000 2.117 56 D HA -0.101 4.539 4.640 0.000 0.000 0.198 56 D C 1.725 178.040 176.300 0.026 0.000 0.982 56 D CA 0.852 54.870 54.000 0.031 0.000 0.828 56 D CB -0.035 40.769 40.800 0.007 0.000 0.967 56 D HN 0.113 nan 8.370 nan 0.000 0.464 57 L N -0.222 121.012 121.223 0.017 0.000 2.093 57 L HA -0.090 4.250 4.340 0.000 0.000 0.208 57 L C 2.314 179.215 176.870 0.052 0.000 1.085 57 L CA 0.372 55.218 54.840 0.010 0.000 0.755 57 L CB -0.343 41.700 42.059 -0.027 0.000 0.904 57 L HN 0.199 nan 8.230 nan 0.000 0.435 58 L N -0.489 120.798 121.223 0.105 0.000 2.201 58 L HA -0.162 4.178 4.340 0.000 0.000 0.212 58 L C 2.284 179.226 176.870 0.121 0.000 1.105 58 L CA 1.457 56.378 54.840 0.135 0.000 0.775 58 L CB -0.407 41.761 42.059 0.181 0.000 0.913 58 L HN 0.104 nan 8.230 nan 0.000 0.440 59 I N -0.189 120.436 120.570 0.093 0.000 2.226 59 I HA -0.261 3.909 4.170 0.000 0.000 0.245 59 I C 2.227 178.375 176.117 0.052 0.000 1.100 59 I CA 1.253 62.600 61.300 0.080 0.000 1.374 59 I CB -0.745 37.286 38.000 0.052 0.000 1.057 59 I HN 0.293 nan 8.210 nan 0.000 0.413 60 R N 0.431 120.943 120.500 0.020 0.000 2.339 60 R HA -0.006 4.334 4.340 0.000 0.000 0.199 60 R C 0.246 176.520 176.300 -0.043 0.000 1.018 60 R CA 0.339 56.432 56.100 -0.011 0.000 1.036 60 R CB 0.009 30.295 30.300 -0.023 0.000 0.899 60 R HN 0.149 nan 8.270 nan 0.000 0.473 61 K N 0.492 120.866 120.400 -0.044 0.000 2.123 61 K HA 0.313 4.633 4.320 0.000 0.000 0.259 61 K C 0.006 176.550 176.600 -0.094 0.000 0.960 61 K CA -0.332 55.863 56.287 -0.153 0.000 0.872 61 K CB 1.980 34.342 32.500 -0.230 0.000 1.079 61 K HN 0.013 nan 8.250 nan 0.000 0.440 62 S N 0.330 115.941 115.700 -0.150 0.000 2.677 62 S HA 0.328 4.798 4.470 0.000 0.000 0.304 62 S C 0.744 175.364 174.600 0.033 0.000 1.108 62 S CA -0.785 57.414 58.200 -0.000 0.000 0.944 62 S CB 1.179 64.296 63.200 -0.137 0.000 1.127 62 S HN 0.429 nan 8.310 nan 0.000 0.511 63 N N 1.218 120.040 118.700 0.203 0.000 2.091 63 N HA -0.172 4.568 4.740 0.000 0.000 0.193 63 N C 1.377 177.056 175.510 0.282 0.000 1.021 63 N CA 1.967 55.218 53.050 0.334 0.000 0.862 63 N CB -0.947 37.698 38.487 0.262 0.000 1.018 63 N HN 0.788 nan 8.380 nan 0.000 0.429 64 H N -0.557 118.539 119.070 0.044 0.000 2.543 64 H HA 0.100 4.656 4.556 0.000 0.000 0.286 64 H C 1.540 176.792 175.328 -0.128 0.000 1.037 64 H CA 0.301 56.335 56.048 -0.023 0.000 1.250 64 H CB 0.164 29.909 29.762 -0.028 0.000 1.373 64 H HN 0.135 nan 8.280 nan 0.000 0.580 65 S N 0.274 115.863 115.700 -0.186 0.000 2.481 65 S HA -0.031 4.439 4.470 0.000 0.000 0.231 65 S C 0.020 174.193 174.600 -0.712 0.000 0.996 65 S CA 0.629 58.513 58.200 -0.527 0.000 0.942 65 S CB 0.028 62.723 63.200 -0.841 0.000 0.768 65 S HN 0.155 nan 8.310 nan 0.000 0.520 66 F N 1.477 121.401 119.950 -0.043 0.000 2.444 66 F HA 0.530 5.057 4.527 0.000 0.000 0.342 66 F C -0.364 175.405 175.800 -0.050 0.000 1.121 66 F CA -1.539 56.426 58.000 -0.058 0.000 0.997 66 F CB 1.071 40.023 39.000 -0.080 0.000 1.130 66 F HN -0.110 nan 8.300 nan 0.000 0.454 67 L N 4.434 125.710 121.223 0.089 0.000 2.287 67 L HA 0.819 5.159 4.340 0.000 0.000 0.287 67 L C -1.328 175.544 176.870 0.004 0.000 1.022 67 L CA -0.534 54.321 54.840 0.024 0.000 0.814 67 L CB 1.297 43.352 42.059 -0.007 0.000 1.217 67 L HN 0.346 nan 8.230 nan 0.000 0.420 68 V N 5.112 124.999 119.914 -0.045 0.000 2.384 68 V HA 0.502 4.622 4.120 0.000 0.000 0.287 68 V C -0.227 175.783 176.094 -0.140 0.000 1.020 68 V CA -0.358 61.875 62.300 -0.112 0.000 0.850 68 V CB 1.311 33.017 31.823 -0.194 0.000 0.987 68 V HN 0.859 nan 8.190 nan 0.000 0.436 69 Q N 3.139 122.869 119.800 -0.117 0.000 2.333 69 Q HA 0.730 5.070 4.340 0.000 0.000 0.268 69 Q C -0.480 175.461 176.000 -0.098 0.000 1.007 69 Q CA -0.563 55.181 55.803 -0.099 0.000 0.810 69 Q CB 2.477 31.187 28.738 -0.047 0.000 1.264 69 Q HN 0.851 nan 8.270 nan 0.000 0.452 70 A N 2.534 125.288 122.820 -0.110 0.000 2.394 70 A HA 0.709 5.029 4.320 0.000 0.000 0.333 70 A C 0.703 178.307 177.584 0.033 0.000 1.397 70 A CA 0.320 52.338 52.037 -0.031 0.000 0.884 70 A CB -0.085 18.861 19.000 -0.089 0.000 1.147 70 A HN 0.937 nan 8.150 nan 0.000 0.505 71 G N 2.484 111.311 108.800 0.044 0.000 2.561 71 G HA2 -0.326 3.634 3.960 0.000 0.000 0.289 71 G HA3 -0.326 3.634 3.960 0.000 0.000 0.289 71 G C 0.538 175.453 174.900 0.025 0.000 1.169 71 G CA 0.434 45.562 45.100 0.046 0.000 0.980 71 G HN 0.723 nan 8.290 nan 0.000 0.550 72 N N 0.692 119.408 118.700 0.026 0.000 2.268 72 N HA 0.268 5.009 4.740 0.000 0.000 0.204 72 N C 0.087 175.600 175.510 0.004 0.000 1.124 72 N CA 0.642 53.700 53.050 0.014 0.000 0.838 72 N CB 0.870 39.368 38.487 0.017 0.000 0.994 72 N HN 0.419 nan 8.380 nan 0.000 0.489 73 V N 1.726 121.639 119.914 -0.002 0.000 2.435 73 V HA 0.220 4.340 4.120 0.000 0.000 0.290 73 V C 0.054 176.111 176.094 -0.061 0.000 1.030 73 V CA -0.890 61.399 62.300 -0.019 0.000 0.881 73 V CB 2.065 33.888 31.823 0.001 0.000 0.983 73 V HN -0.002 nan 8.190 nan 0.000 0.445 74 Q N 4.611 124.375 119.800 -0.060 0.000 2.294 74 Q HA 0.481 4.822 4.340 0.000 0.000 0.257 74 Q C -0.752 175.181 176.000 -0.112 0.000 0.955 74 Q CA -0.128 55.626 55.803 -0.081 0.000 0.936 74 Q CB 1.824 30.527 28.738 -0.058 0.000 1.188 74 Q HN 0.596 nan 8.270 nan 0.000 0.420 75 L N 2.654 123.772 121.223 -0.175 0.000 2.264 75 L HA 0.415 4.755 4.340 0.000 0.000 0.289 75 L C 0.693 177.477 176.870 -0.145 0.000 1.044 75 L CA -0.592 54.116 54.840 -0.219 0.000 0.807 75 L CB 0.939 42.735 42.059 -0.439 0.000 1.192 75 L HN 0.386 nan 8.230 nan 0.000 0.425 76 R N 2.922 123.366 120.500 -0.093 0.000 2.401 76 R HA 0.249 4.589 4.340 0.000 0.000 0.299 76 R C -0.678 175.601 176.300 -0.034 0.000 1.064 76 R CA -0.326 55.745 56.100 -0.048 0.000 1.000 76 R CB 1.162 31.445 30.300 -0.028 0.000 0.973 76 R HN 0.457 nan 8.270 nan 0.000 0.438 77 V N 8.025 127.944 119.914 0.008 0.000 2.461 77 V HA 0.220 4.340 4.120 0.000 0.000 0.275 77 V C 0.739 176.881 176.094 0.081 0.000 1.047 77 V CA -0.217 62.104 62.300 0.035 0.000 0.955 77 V CB 0.965 32.844 31.823 0.093 0.000 0.988 77 V HN 0.885 nan 8.190 nan 0.000 0.471 78 I N 4.429 125.027 120.570 0.047 0.000 4.050 78 I HA 0.768 4.938 4.170 0.000 0.000 0.327 78 I C 0.384 176.515 176.117 0.023 0.000 1.473 78 I CA 0.050 61.379 61.300 0.047 0.000 1.124 78 I CB 0.378 38.393 38.000 0.024 0.000 1.129 78 I HN 0.734 nan 8.210 nan 0.000 0.428 79 G N 1.934 110.750 108.800 0.026 0.000 2.429 79 G HA2 0.400 4.361 3.960 0.000 0.000 0.300 79 G HA3 0.400 4.361 3.960 0.000 0.000 0.300 79 G C -1.586 173.296 174.900 -0.030 0.000 1.598 79 G CA -0.556 44.517 45.100 -0.046 0.000 0.863 79 G HN 0.518 nan 8.290 nan 0.000 0.614 80 H N -1.285 117.746 119.070 -0.065 0.000 3.016 80 H HA 0.887 5.444 4.556 0.000 0.000 0.362 80 H C -0.448 174.827 175.328 -0.088 0.000 1.233 80 H CA -0.473 55.495 56.048 -0.134 0.000 1.124 80 H CB 1.909 31.574 29.762 -0.162 0.000 1.850 80 H HN 1.395 nan 8.280 nan 0.000 0.549 81 S N 1.647 117.361 115.700 0.025 0.000 2.655 81 S HA 0.470 4.940 4.470 0.000 0.000 0.266 81 S C -1.131 173.473 174.600 0.007 0.000 1.149 81 S CA -1.100 57.111 58.200 0.019 0.000 0.818 81 S CB 2.248 65.425 63.200 -0.038 0.000 1.130 81 S HN 0.785 nan 8.310 nan 0.000 0.476 82 M N 1.342 120.952 119.600 0.017 0.000 2.456 82 M HA 0.560 5.040 4.480 0.000 0.000 0.324 82 M C -1.500 174.798 176.300 -0.004 0.000 1.124 82 M CA -0.270 55.031 55.300 0.001 0.000 0.959 82 M CB 2.014 34.630 32.600 0.027 0.000 1.692 82 M HN 0.871 nan 8.290 nan 0.000 0.444 83 Q N 4.759 124.552 119.800 -0.013 0.000 2.533 83 Q HA 0.312 4.652 4.340 0.000 0.000 0.251 83 Q C -0.764 175.220 176.000 -0.027 0.000 0.966 83 Q CA -0.442 55.360 55.803 -0.002 0.000 0.714 83 Q CB 0.640 29.397 28.738 0.031 0.000 1.284 83 Q HN 1.053 nan 8.270 nan 0.000 0.478 84 N N 1.060 119.741 118.700 -0.032 0.000 1.258 84 N HA -0.259 4.481 4.740 0.000 0.000 0.141 84 N C 0.092 175.550 175.510 -0.086 0.000 0.811 84 N CA 1.687 54.708 53.050 -0.049 0.000 0.960 84 N CB -1.314 37.137 38.487 -0.059 0.000 1.205 84 N HN 0.698 nan 8.380 nan 0.000 0.527 85 C N 1.822 121.062 119.300 -0.101 0.000 2.578 85 C HA 0.386 4.846 4.460 0.000 0.000 0.285 85 C C 1.039 175.991 174.990 -0.064 0.000 1.297 85 C CA -0.329 58.617 59.018 -0.119 0.000 1.690 85 C CB -1.760 25.916 27.740 -0.107 0.000 1.773 85 C HN 0.154 nan 8.230 nan 0.000 0.594 86 L N 0.502 121.683 121.223 -0.070 0.000 2.334 86 L HA 0.544 4.884 4.340 0.000 0.000 0.272 86 L C -0.229 176.596 176.870 -0.075 0.000 1.020 86 L CA -0.446 54.357 54.840 -0.061 0.000 0.812 86 L CB 1.354 43.399 42.059 -0.025 0.000 1.264 86 L HN 0.081 nan 8.230 nan 0.000 0.439 87 L N 2.425 123.581 121.223 -0.111 0.000 2.307 87 L HA 0.497 4.838 4.340 0.000 0.000 0.284 87 L C -0.611 176.144 176.870 -0.191 0.000 1.023 87 L CA -0.539 54.210 54.840 -0.151 0.000 0.810 87 L CB 1.311 43.244 42.059 -0.210 0.000 1.231 87 L HN 0.636 nan 8.230 nan 0.000 0.423 88 R N 5.482 125.860 120.500 -0.202 0.000 2.393 88 R HA 0.581 4.921 4.340 0.000 0.000 0.315 88 R C -1.370 174.760 176.300 -0.284 0.000 0.952 88 R CA -0.522 55.404 56.100 -0.291 0.000 0.842 88 R CB 1.566 31.735 30.300 -0.219 0.000 1.163 88 R HN 0.558 nan 8.270 nan 0.000 0.450 89 L N 3.794 124.816 121.223 -0.335 0.000 2.325 89 L HA 0.462 4.802 4.340 0.000 0.000 0.281 89 L C -0.160 176.587 176.870 -0.205 0.000 1.004 89 L CA -0.807 53.870 54.840 -0.272 0.000 0.823 89 L CB 1.745 43.604 42.059 -0.334 0.000 1.236 89 L HN 0.377 nan 8.230 nan 0.000 0.415 90 K N 2.958 123.280 120.400 -0.130 0.000 2.249 90 K HA 0.501 4.822 4.320 0.000 0.000 0.280 90 K C -0.400 176.161 176.600 -0.065 0.000 1.033 90 K CA -0.437 55.800 56.287 -0.084 0.000 0.946 90 K CB 1.766 34.233 32.500 -0.055 0.000 1.005 90 K HN 0.431 nan 8.250 nan 0.000 0.469 91 V N -1.214 118.672 119.914 -0.047 0.000 3.046 91 V HA 0.246 4.366 4.120 0.000 0.000 0.316 91 V C 0.383 176.483 176.094 0.010 0.000 1.104 91 V CA -0.871 61.395 62.300 -0.058 0.000 1.006 91 V CB 1.740 33.460 31.823 -0.172 0.000 1.058 91 V HN 0.830 nan 8.190 nan 0.000 0.440 92 D N -0.306 120.098 120.400 0.007 0.000 2.349 92 D HA 0.062 4.702 4.640 0.000 0.000 0.224 92 D C 0.496 176.841 176.300 0.076 0.000 1.029 92 D CA 0.351 54.372 54.000 0.035 0.000 0.879 92 D CB -0.087 40.726 40.800 0.021 0.000 0.906 92 D HN 0.619 nan 8.370 nan 0.000 0.528 93 T N -0.179 114.456 114.554 0.134 0.000 2.841 93 T HA 0.358 4.708 4.350 0.000 0.000 0.285 93 T C -0.815 174.124 174.700 0.399 0.000 0.991 93 T CA -0.786 61.454 62.100 0.234 0.000 0.966 93 T CB 1.764 70.798 68.868 0.277 0.000 0.962 93 T HN -0.008 nan 8.240 nan 0.000 0.438 94 S N 3.105 118.944 115.700 0.231 0.000 2.523 94 S HA 0.178 4.648 4.470 0.000 0.000 0.275 94 S C 0.411 174.964 174.600 -0.079 0.000 1.281 94 S CA -0.691 57.586 58.200 0.129 0.000 1.050 94 S CB 0.043 63.265 63.200 0.036 0.000 0.937 94 S HN 0.629 nan 8.310 nan 0.000 0.492 95 N N 5.391 123.727 118.700 -0.606 0.000 2.414 95 N HA 0.106 4.846 4.740 0.000 0.000 0.268 95 N C -1.850 173.305 175.510 -0.590 0.000 1.286 95 N CA -1.520 50.726 53.050 -1.340 0.000 0.896 95 N CB 1.024 38.337 38.487 -1.956 0.000 1.093 95 N HN 0.387 nan 8.380 nan 0.000 0.480 96 P HA -0.061 nan 4.420 nan 0.000 0.222 96 P C 0.210 177.398 177.300 -0.187 0.000 1.147 96 P CA 1.297 64.281 63.100 -0.195 0.000 0.790 96 P CB 0.273 31.912 31.700 -0.102 0.000 0.780 97 K N -1.360 118.886 120.400 -0.258 0.000 2.417 97 K HA 0.117 4.437 4.320 0.000 0.000 0.196 97 K C 0.128 176.630 176.600 -0.163 0.000 1.023 97 K CA 0.107 56.291 56.287 -0.172 0.000 1.122 97 K CB -0.254 32.160 32.500 -0.143 0.000 0.850 97 K HN 0.068 nan 8.250 nan 0.000 0.521 98 T N 4.641 119.068 114.554 -0.211 0.000 2.831 98 T HA 0.021 4.372 4.350 0.000 0.000 0.291 98 T C -1.818 172.872 174.700 -0.017 0.000 0.981 98 T CA -0.663 61.361 62.100 -0.127 0.000 1.174 98 T CB 0.366 69.165 68.868 -0.116 0.000 0.929 98 T HN 0.192 nan 8.240 nan 0.000 0.532 99 P HA 0.373 nan 4.420 nan 0.000 0.281 99 P C -0.611 176.777 177.300 0.146 0.000 1.281 99 P CA -0.950 62.185 63.100 0.059 0.000 0.811 99 P CB 1.081 32.797 31.700 0.027 0.000 1.154 100 K N 0.324 120.769 120.400 0.075 0.000 2.401 100 K HA 0.269 4.589 4.320 0.000 0.000 0.278 100 K C -0.137 176.531 176.600 0.113 0.000 1.018 100 K CA 0.356 56.665 56.287 0.038 0.000 0.981 100 K CB -0.065 32.423 32.500 -0.021 0.000 0.933 100 K HN 0.525 nan 8.250 nan 0.000 0.477 101 Y N -0.981 119.304 120.300 -0.026 0.000 2.705 101 Y HA 0.603 5.153 4.550 0.000 0.000 0.332 101 Y C -1.397 174.491 175.900 -0.021 0.000 1.221 101 Y CA -1.396 56.705 58.100 0.002 0.000 1.059 101 Y CB 1.490 40.065 38.460 0.192 0.000 1.298 101 Y HN 0.333 nan 8.280 nan 0.000 0.459 102 K N 1.070 121.596 120.400 0.209 0.000 2.536 102 K HA 0.486 4.807 4.320 0.000 0.000 0.269 102 K C -2.083 174.822 176.600 0.509 0.000 0.965 102 K CA -0.782 55.569 56.287 0.106 0.000 0.860 102 K CB 2.960 35.492 32.500 0.053 0.000 1.423 102 K HN 0.677 nan 8.250 nan 0.000 0.438 103 F N 1.499 121.568 119.950 0.197 0.000 2.444 103 F HA 0.493 5.021 4.527 0.000 0.000 0.342 103 F C -0.177 175.678 175.800 0.092 0.000 1.121 103 F CA -1.241 56.854 58.000 0.160 0.000 0.997 103 F CB 2.026 41.073 39.000 0.080 0.000 1.130 103 F HN 0.072 nan 8.300 nan 0.000 0.454 104 V N 5.206 125.280 119.914 0.267 0.000 2.962 104 V HA 0.540 4.660 4.120 0.000 0.000 0.313 104 V C -1.180 175.004 176.094 0.151 0.000 1.099 104 V CA -0.813 61.590 62.300 0.171 0.000 0.971 104 V CB 2.431 34.339 31.823 0.142 0.000 1.028 104 V HN 0.819 nan 8.190 nan 0.000 0.430 105 R N 4.273 124.856 120.500 0.139 0.000 2.229 105 R HA 0.556 4.896 4.340 0.000 0.000 0.332 105 R C -0.952 175.502 176.300 0.257 0.000 0.989 105 R CA -0.583 55.629 56.100 0.187 0.000 0.842 105 R CB 1.249 31.592 30.300 0.072 0.000 1.119 105 R HN 0.715 nan 8.270 nan 0.000 0.456 106 I N 2.652 123.439 120.570 0.362 0.000 2.764 106 I HA 0.072 4.242 4.170 0.000 0.000 0.294 106 I C 0.218 176.505 176.117 0.282 0.000 1.045 106 I CA 0.106 61.553 61.300 0.245 0.000 1.340 106 I CB 1.392 39.475 38.000 0.138 0.000 1.436 106 I HN 0.508 nan 8.210 nan 0.000 0.567 107 Q N 5.160 125.083 119.800 0.205 0.000 2.214 107 Q HA 0.420 4.760 4.340 0.000 0.000 0.251 107 Q C -2.280 173.821 176.000 0.168 0.000 0.936 107 Q CA -1.984 53.942 55.803 0.205 0.000 0.894 107 Q CB 0.600 29.441 28.738 0.172 0.000 1.252 107 Q HN 0.287 nan 8.270 nan 0.000 0.448 108 P HA 0.016 nan 4.420 nan 0.000 0.266 108 P C 0.612 177.948 177.300 0.059 0.000 1.195 108 P CA 1.141 64.293 63.100 0.087 0.000 0.768 108 P CB 0.381 32.102 31.700 0.035 0.000 0.838 109 G N 1.214 110.023 108.800 0.014 0.000 2.258 109 G HA2 -0.223 3.737 3.960 0.000 0.000 0.233 109 G HA3 -0.223 3.737 3.960 0.000 0.000 0.233 109 G C 0.085 174.996 174.900 0.018 0.000 1.006 109 G CA -0.350 44.748 45.100 -0.004 0.000 0.620 109 G HN 0.584 nan 8.290 nan 0.000 0.511 110 Q N 1.487 121.327 119.800 0.067 0.000 2.354 110 Q HA 0.507 4.847 4.340 0.000 0.000 0.244 110 Q C 0.716 176.771 176.000 0.093 0.000 0.969 110 Q CA 0.577 56.443 55.803 0.105 0.000 0.885 110 Q CB 0.952 29.782 28.738 0.152 0.000 1.241 110 Q HN 0.561 nan 8.270 nan 0.000 0.461 111 T N -1.252 113.353 114.554 0.085 0.000 2.936 111 T HA 0.775 5.126 4.350 0.000 0.000 0.282 111 T C -0.417 174.385 174.700 0.169 0.000 1.003 111 T CA -0.686 61.395 62.100 -0.031 0.000 1.005 111 T CB 0.693 69.491 68.868 -0.117 0.000 1.097 111 T HN 0.552 nan 8.240 nan 0.000 0.532 112 F N -2.616 117.287 119.950 -0.078 0.000 2.807 112 F HA 0.699 5.226 4.527 0.000 0.000 0.316 112 F C -1.094 174.569 175.800 -0.230 0.000 1.162 112 F CA -1.304 56.641 58.000 -0.092 0.000 0.910 112 F CB 0.793 39.743 39.000 -0.083 0.000 1.314 112 F HN 0.585 nan 8.300 nan 0.000 0.454 113 S N 0.879 116.495 115.700 -0.140 0.000 2.541 113 S HA 0.773 5.243 4.470 0.000 0.000 0.283 113 S C -0.908 173.480 174.600 -0.353 0.000 1.196 113 S CA -0.700 57.245 58.200 -0.425 0.000 1.062 113 S CB 1.780 64.596 63.200 -0.640 0.000 1.009 113 S HN 0.561 nan 8.310 nan 0.000 0.502 114 V N 3.486 123.154 119.914 -0.409 0.000 2.448 114 V HA 0.393 4.513 4.120 0.000 0.000 0.295 114 V C -0.722 175.243 176.094 -0.216 0.000 1.025 114 V CA -0.733 61.409 62.300 -0.263 0.000 0.859 114 V CB 1.568 33.045 31.823 -0.576 0.000 0.988 114 V HN 0.689 nan 8.190 nan 0.000 0.431 115 L N 5.725 127.042 121.223 0.156 0.000 2.288 115 L HA 0.711 5.051 4.340 0.000 0.000 0.283 115 L C 0.625 177.555 176.870 0.100 0.000 1.072 115 L CA -0.120 54.814 54.840 0.157 0.000 0.862 115 L CB 0.519 42.730 42.059 0.254 0.000 1.245 115 L HN 0.744 nan 8.230 nan 0.000 0.432 116 A N 4.665 127.518 122.820 0.055 0.000 2.454 116 A HA 0.488 4.809 4.320 0.000 0.000 0.260 116 A C -0.104 177.478 177.584 -0.002 0.000 1.106 116 A CA -0.164 51.921 52.037 0.079 0.000 0.780 116 A CB -0.223 18.882 19.000 0.175 0.000 1.044 116 A HN 0.804 nan 8.150 nan 0.000 0.498 117 C N 0.899 120.071 119.300 -0.213 0.000 2.848 117 C HA 0.760 5.221 4.460 0.000 0.000 0.317 117 C C -1.176 173.360 174.990 -0.757 0.000 1.260 117 C CA -0.518 58.351 59.018 -0.249 0.000 1.656 117 C CB 1.176 28.860 27.740 -0.092 0.000 2.174 117 C HN 0.784 nan 8.230 nan 0.000 0.479 118 Y N 1.804 122.163 120.300 0.099 0.000 2.333 118 Y HA 0.324 4.874 4.550 0.001 0.000 0.324 118 Y C 0.276 176.216 175.900 0.066 0.000 1.033 118 Y CA -0.589 57.564 58.100 0.087 0.000 1.224 118 Y CB 0.613 39.122 38.460 0.082 0.000 1.120 118 Y HN 0.786 nan 8.280 nan 0.000 0.457 119 N N 2.317 121.086 118.700 0.116 0.000 2.738 119 N HA -0.191 4.549 4.740 0.000 0.000 0.249 119 N C 1.063 176.605 175.510 0.053 0.000 1.047 119 N CA 1.580 54.678 53.050 0.081 0.000 0.707 119 N CB -1.139 37.409 38.487 0.101 0.000 0.937 119 N HN 1.216 nan 8.380 nan 0.000 0.545 120 G N -1.743 107.073 108.800 0.028 0.000 2.205 120 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 120 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 120 G C 0.019 174.947 174.900 0.048 0.000 0.980 120 G CA 0.686 45.802 45.100 0.027 0.000 0.632 120 G HN 1.158 nan 8.290 nan 0.000 0.533 121 S N 1.702 117.442 115.700 0.067 0.000 2.448 121 S HA 0.653 5.123 4.470 0.000 0.000 0.320 121 S C -2.397 172.260 174.600 0.096 0.000 1.071 121 S CA -1.279 56.971 58.200 0.084 0.000 1.113 121 S CB 1.451 64.711 63.200 0.100 0.000 0.972 121 S HN 0.098 nan 8.310 nan 0.000 0.465 122 P HA 0.083 nan 4.420 nan 0.000 0.261 122 P C 0.057 177.431 177.300 0.124 0.000 1.183 122 P CA 0.169 63.323 63.100 0.090 0.000 0.761 122 P CB 0.968 32.715 31.700 0.080 0.000 0.785 123 S N 2.196 117.991 115.700 0.158 0.000 2.545 123 S HA 0.422 4.893 4.470 0.000 0.000 0.232 123 S C 0.599 175.295 174.600 0.160 0.000 1.070 123 S CA 0.693 59.014 58.200 0.201 0.000 0.923 123 S CB -0.039 63.388 63.200 0.379 0.000 0.806 123 S HN 0.590 nan 8.310 nan 0.000 0.506 124 G N -0.031 108.861 108.800 0.153 0.000 2.547 124 G HA2 0.502 4.463 3.960 0.000 0.000 0.291 124 G HA3 0.502 4.463 3.960 0.000 0.000 0.291 124 G C -2.144 172.830 174.900 0.123 0.000 1.471 124 G CA -0.077 45.103 45.100 0.135 0.000 0.798 124 G HN 0.557 nan 8.290 nan 0.000 0.504 125 V N 0.908 120.884 119.914 0.104 0.000 2.709 125 V HA 0.920 5.040 4.120 0.000 0.000 0.308 125 V C -1.319 174.803 176.094 0.047 0.000 1.062 125 V CA -0.827 61.493 62.300 0.033 0.000 0.901 125 V CB 1.408 33.276 31.823 0.074 0.000 1.003 125 V HN 1.316 nan 8.190 nan 0.000 0.425 126 Y N 3.178 123.429 120.300 -0.082 0.000 2.615 126 Y HA 0.710 5.260 4.550 0.000 0.000 0.341 126 Y C -0.798 174.975 175.900 -0.212 0.000 1.089 126 Y CA -1.090 56.918 58.100 -0.154 0.000 1.049 126 Y CB 1.393 39.742 38.460 -0.184 0.000 1.296 126 Y HN 0.610 nan 8.280 nan 0.000 0.470 127 Q N 2.003 121.755 119.800 -0.079 0.000 2.235 127 Q HA 0.745 5.085 4.340 0.000 0.000 0.256 127 Q C -0.821 175.040 176.000 -0.230 0.000 0.951 127 Q CA -0.299 55.352 55.803 -0.253 0.000 0.890 127 Q CB 1.997 30.549 28.738 -0.311 0.000 1.279 127 Q HN 1.145 nan 8.270 nan 0.000 0.444 128 C N -0.211 118.826 119.300 -0.438 0.000 3.314 128 C HA 1.012 5.473 4.460 0.000 0.000 0.344 128 C C -1.239 173.369 174.990 -0.637 0.000 1.461 128 C CA -0.463 58.281 59.018 -0.457 0.000 1.249 128 C CB 0.988 28.502 27.740 -0.378 0.000 1.632 128 C HN 0.966 nan 8.230 nan 0.000 0.452 129 A N 0.586 123.106 122.820 -0.499 0.000 2.435 129 A HA 0.807 5.127 4.320 0.000 0.000 0.304 129 A C -0.689 176.724 177.584 -0.285 0.000 1.064 129 A CA -0.385 51.419 52.037 -0.388 0.000 0.727 129 A CB 1.385 20.243 19.000 -0.236 0.000 1.284 129 A HN 1.581 nan 8.150 nan 0.000 0.415 130 M N 2.606 122.131 119.600 -0.124 0.000 2.184 130 M HA 0.280 4.761 4.480 0.000 0.000 0.351 130 M C 0.340 176.611 176.300 -0.048 0.000 1.395 130 M CA -0.024 55.265 55.300 -0.017 0.000 1.117 130 M CB -0.140 32.487 32.600 0.045 0.000 1.708 130 M HN 0.625 nan 8.290 nan 0.000 0.468 131 R N 5.587 126.060 120.500 -0.044 0.000 2.679 131 R HA 0.196 4.536 4.340 0.000 0.000 0.269 131 R C -1.790 174.443 176.300 -0.112 0.000 1.076 131 R CA -1.429 54.631 56.100 -0.066 0.000 1.160 131 R CB -0.295 29.983 30.300 -0.036 0.000 1.054 131 R HN 0.481 nan 8.270 nan 0.000 0.507 132 P HA -0.122 nan 4.420 nan 0.000 0.219 132 P C 0.495 177.584 177.300 -0.351 0.000 1.146 132 P CA 1.263 64.254 63.100 -0.182 0.000 0.808 132 P CB 0.140 31.786 31.700 -0.091 0.000 0.779 133 N N -1.451 117.140 118.700 -0.181 0.000 2.362 133 N HA -0.114 4.626 4.740 0.000 0.000 0.204 133 N C -0.051 175.495 175.510 0.060 0.000 1.166 133 N CA -0.016 52.989 53.050 -0.075 0.000 0.831 133 N CB -1.402 37.135 38.487 0.082 0.000 1.008 133 N HN 0.251 nan 8.380 nan 0.000 0.472 134 H N -1.908 117.292 119.070 0.217 0.000 2.992 134 H HA -0.152 4.404 4.556 0.000 0.000 0.266 134 H C -0.268 175.300 175.328 0.401 0.000 1.200 134 H CA 1.309 57.546 56.048 0.316 0.000 1.135 134 H CB -2.587 27.396 29.762 0.367 0.000 1.282 134 H HN 0.669 nan 8.280 nan 0.000 0.351 135 T N -1.470 113.263 114.554 0.299 0.000 2.926 135 T HA 0.761 5.112 4.350 0.000 0.000 0.289 135 T C 0.570 175.349 174.700 0.132 0.000 1.054 135 T CA -0.646 61.587 62.100 0.221 0.000 1.015 135 T CB 3.146 72.085 68.868 0.119 0.000 1.167 135 T HN 0.394 nan 8.240 nan 0.000 0.526 136 I N -1.655 119.004 120.570 0.149 0.000 2.569 136 I HA 0.655 4.825 4.170 0.000 0.000 0.296 136 I C -0.973 175.232 176.117 0.145 0.000 1.028 136 I CA -1.337 60.015 61.300 0.086 0.000 1.082 136 I CB 2.173 40.189 38.000 0.026 0.000 1.264 136 I HN 0.536 nan 8.210 nan 0.000 0.429 137 K N 4.935 125.360 120.400 0.041 0.000 2.266 137 K HA 0.587 4.907 4.320 0.000 0.000 0.274 137 K C 0.039 176.640 176.600 0.002 0.000 1.090 137 K CA -0.257 56.047 56.287 0.029 0.000 0.925 137 K CB 1.458 33.924 32.500 -0.058 0.000 1.225 137 K HN 0.916 nan 8.250 nan 0.000 0.458 138 G N 0.191 109.072 108.800 0.134 0.000 3.243 138 G HA2 0.394 4.355 3.960 0.000 0.000 0.248 138 G HA3 0.394 4.355 3.960 0.000 0.000 0.248 138 G C -1.202 173.443 174.900 -0.425 0.000 1.267 138 G CA -0.473 44.465 45.100 -0.268 0.000 0.906 138 G HN 0.302 nan 8.290 nan 0.000 0.592 139 S N -0.487 114.664 115.700 -0.914 0.000 2.721 139 S HA 0.649 5.119 4.470 0.000 0.000 0.264 139 S C -1.862 172.331 174.600 -0.679 0.000 1.161 139 S CA -0.632 57.209 58.200 -0.598 0.000 1.113 139 S CB -0.144 62.732 63.200 -0.541 0.000 1.079 139 S HN 0.352 nan 8.310 nan 0.000 0.479 140 F N 5.245 125.131 119.950 -0.107 0.000 2.610 140 F HA 0.469 4.996 4.527 0.000 0.000 0.355 140 F C -0.134 175.792 175.800 0.212 0.000 1.140 140 F CA -0.817 57.193 58.000 0.017 0.000 1.037 140 F CB 1.040 39.878 39.000 -0.269 0.000 1.287 140 F HN 0.323 nan 8.300 nan 0.000 0.457 141 L N 1.597 123.118 121.223 0.496 0.000 2.600 141 L HA 0.294 4.635 4.340 0.000 0.000 0.221 141 L C 0.173 177.298 176.870 0.425 0.000 1.197 141 L CA -0.744 54.276 54.840 0.301 0.000 0.838 141 L CB 0.231 42.282 42.059 -0.014 0.000 1.474 141 L HN 0.533 nan 8.230 nan 0.000 0.514 142 N N 0.393 119.231 118.700 0.230 0.000 2.374 142 N HA 0.321 5.061 4.740 0.000 0.000 0.269 142 N C 0.546 176.285 175.510 0.381 0.000 1.310 142 N CA 0.645 53.835 53.050 0.233 0.000 0.877 142 N CB -0.110 38.446 38.487 0.115 0.000 1.096 142 N HN 0.892 nan 8.380 nan 0.000 0.484 143 G N 0.786 109.802 108.800 0.360 0.000 2.140 143 G HA2 -0.277 3.683 3.960 0.000 0.000 0.211 143 G HA3 -0.277 3.683 3.960 0.000 0.000 0.211 143 G C 0.544 175.567 174.900 0.205 0.000 1.013 143 G CA 0.222 45.523 45.100 0.335 0.000 0.705 143 G HN 1.056 nan 8.290 nan 0.000 0.508 144 S N -1.875 113.924 115.700 0.166 0.000 2.523 144 S HA 0.334 4.804 4.470 0.000 0.000 0.217 144 S C 1.236 175.859 174.600 0.040 0.000 0.996 144 S CA 0.431 58.574 58.200 -0.095 0.000 0.921 144 S CB 0.250 63.507 63.200 0.096 0.000 0.829 144 S HN 0.798 nan 8.310 nan 0.000 0.495 145 C N 2.557 121.904 119.300 0.078 0.000 2.597 145 C HA 0.486 4.946 4.460 0.000 0.000 0.412 145 C C 1.941 176.858 174.990 -0.121 0.000 1.348 145 C CA 1.304 60.305 59.018 -0.029 0.000 1.769 145 C CB -0.613 27.113 27.740 -0.023 0.000 2.641 145 C HN 1.015 nan 8.230 nan 0.000 0.612 146 G N 3.259 111.932 108.800 -0.212 0.000 2.217 146 G HA2 -0.212 3.749 3.960 0.000 0.000 0.246 146 G HA3 -0.212 3.749 3.960 0.000 0.000 0.246 146 G C 0.292 175.126 174.900 -0.110 0.000 0.990 146 G CA 0.255 45.221 45.100 -0.223 0.000 0.627 146 G HN 0.787 nan 8.290 nan 0.000 0.522 147 S N 0.009 115.698 115.700 -0.018 0.000 2.568 147 S HA 0.503 4.974 4.470 0.000 0.000 0.282 147 S C 0.656 175.343 174.600 0.145 0.000 1.338 147 S CA 0.268 58.520 58.200 0.086 0.000 1.045 147 S CB 1.705 65.033 63.200 0.214 0.000 0.873 147 S HN 1.613 nan 8.310 nan 0.000 0.516 148 V N 0.210 120.244 119.914 0.199 0.000 2.919 148 V HA 1.015 5.136 4.120 0.000 0.000 0.316 148 V C 0.303 176.673 176.094 0.459 0.000 1.077 148 V CA -0.803 61.656 62.300 0.265 0.000 0.977 148 V CB 1.464 33.393 31.823 0.176 0.000 1.039 148 V HN 0.833 nan 8.190 nan 0.000 0.441 149 G N 2.067 111.139 108.800 0.452 0.000 2.417 149 G HA2 0.865 4.825 3.960 0.000 0.000 0.334 149 G HA3 0.865 4.825 3.960 0.000 0.000 0.334 149 G C -1.214 173.871 174.900 0.307 0.000 1.150 149 G CA -0.591 44.718 45.100 0.348 0.000 0.923 149 G HN 1.641 nan 8.290 nan 0.000 0.485 150 F N -1.119 118.915 119.950 0.140 0.000 2.773 150 F HA 0.610 5.137 4.527 0.000 0.000 0.314 150 F C -1.293 174.527 175.800 0.034 0.000 1.160 150 F CA -1.548 56.454 58.000 0.003 0.000 0.920 150 F CB 1.313 40.220 39.000 -0.156 0.000 1.323 150 F HN 0.361 nan 8.300 nan 0.000 0.457 151 N N 1.077 119.764 118.700 -0.021 0.000 2.240 151 N HA 0.675 5.415 4.740 0.000 0.000 0.302 151 N C -1.679 173.521 175.510 -0.517 0.000 1.106 151 N CA -0.489 52.349 53.050 -0.354 0.000 0.778 151 N CB 2.990 41.450 38.487 -0.046 0.000 1.431 151 N HN 0.631 nan 8.380 nan 0.000 0.479 152 I N 0.854 120.706 120.570 -1.197 0.000 2.509 152 I HA 0.301 4.471 4.170 0.000 0.000 0.293 152 I C -0.992 174.925 176.117 -0.333 0.000 1.020 152 I CA -0.641 60.313 61.300 -0.576 0.000 1.088 152 I CB 1.837 39.588 38.000 -0.415 0.000 1.267 152 I HN 0.337 nan 8.210 nan 0.000 0.430 153 D N 5.756 126.127 120.400 -0.049 0.000 2.473 153 D HA 0.505 5.145 4.640 0.000 0.000 0.253 153 D C -0.671 175.830 176.300 0.335 0.000 1.233 153 D CA -0.161 53.921 54.000 0.136 0.000 0.908 153 D CB 1.049 42.023 40.800 0.290 0.000 1.170 153 D HN 0.443 nan 8.370 nan 0.000 0.558 154 Y N 1.365 121.691 120.300 0.044 0.000 2.852 154 Y HA -0.430 4.120 4.550 0.000 0.000 0.469 154 Y C 1.657 177.563 175.900 0.011 0.000 1.171 154 Y CA 1.659 59.779 58.100 0.034 0.000 2.627 154 Y CB -1.134 37.342 38.460 0.026 0.000 1.196 154 Y HN 0.540 nan 8.280 nan 0.000 0.624 155 D N -0.566 119.964 120.400 0.216 0.000 2.433 155 D HA 0.195 4.836 4.640 0.000 0.000 0.211 155 D C 0.142 176.468 176.300 0.043 0.000 1.114 155 D CA 0.637 54.691 54.000 0.090 0.000 0.837 155 D CB -0.317 40.521 40.800 0.063 0.000 0.984 155 D HN 0.365 nan 8.370 nan 0.000 0.505 156 C N 1.662 120.995 119.300 0.056 0.000 2.325 156 C HA 0.531 4.991 4.460 0.000 0.000 0.347 156 C C 0.096 175.059 174.990 -0.046 0.000 1.263 156 C CA -0.476 58.547 59.018 0.008 0.000 1.806 156 C CB -0.097 27.650 27.740 0.011 0.000 2.405 156 C HN 0.095 nan 8.230 nan 0.000 0.537 157 V N 7.215 127.069 119.914 -0.099 0.000 2.385 157 V HA 0.250 4.371 4.120 0.000 0.000 0.269 157 V C 0.504 176.443 176.094 -0.259 0.000 1.043 157 V CA 0.270 62.403 62.300 -0.280 0.000 0.906 157 V CB 1.284 32.768 31.823 -0.565 0.000 0.995 157 V HN 0.968 nan 8.190 nan 0.000 0.467 158 S N 6.095 121.690 115.700 -0.176 0.000 2.415 158 S HA 0.517 4.988 4.470 0.000 0.000 0.313 158 S C -0.325 174.269 174.600 -0.010 0.000 1.067 158 S CA -0.344 57.845 58.200 -0.018 0.000 1.099 158 S CB -0.154 63.065 63.200 0.032 0.000 0.991 158 S HN 0.448 nan 8.310 nan 0.000 0.491 159 F N 1.892 121.977 119.950 0.225 0.000 2.456 159 F HA 0.204 4.732 4.527 0.000 0.000 0.358 159 F C 1.571 177.395 175.800 0.042 0.000 1.095 159 F CA -0.739 57.339 58.000 0.130 0.000 1.216 159 F CB 0.448 39.474 39.000 0.043 0.000 1.125 159 F HN 0.706 nan 8.300 nan 0.000 0.549 160 C N 1.481 120.868 119.300 0.146 0.000 3.882 160 C HA 0.430 4.890 4.460 0.000 0.000 0.340 160 C C -0.523 174.497 174.990 0.051 0.000 1.563 160 C CA -0.726 58.322 59.018 0.051 0.000 1.870 160 C CB -1.132 26.584 27.740 -0.040 0.000 2.795 160 C HN 0.722 nan 8.230 nan 0.000 0.692 161 Y N 1.160 121.354 120.300 -0.176 0.000 2.513 161 Y HA 0.690 5.240 4.550 0.000 0.000 0.340 161 Y C -1.142 174.730 175.900 -0.045 0.000 1.055 161 Y CA -1.017 57.002 58.100 -0.134 0.000 1.020 161 Y CB 1.579 39.757 38.460 -0.470 0.000 1.301 161 Y HN 0.297 nan 8.280 nan 0.000 0.453 162 M N 5.617 124.786 119.600 -0.718 0.000 2.327 162 M HA 0.356 4.836 4.480 0.000 0.000 0.298 162 M C -1.998 173.869 176.300 -0.722 0.000 1.065 162 M CA -0.761 54.233 55.300 -0.510 0.000 0.916 162 M CB 1.240 33.620 32.600 -0.367 0.000 1.630 162 M HN 0.941 nan 8.290 nan 0.000 0.442 163 H N 2.991 121.761 119.070 -0.500 0.000 2.610 163 H HA 0.350 4.906 4.556 0.000 0.000 0.336 163 H C -0.334 174.864 175.328 -0.217 0.000 1.087 163 H CA 0.889 56.726 56.048 -0.350 0.000 1.405 163 H CB 0.629 30.109 29.762 -0.470 0.000 1.460 163 H HN 0.749 nan 8.280 nan 0.000 0.538 164 H N 3.359 122.031 119.070 -0.663 0.000 2.573 164 H HA 0.190 4.747 4.556 0.000 0.000 0.236 164 H C -0.045 175.113 175.328 -0.282 0.000 0.907 164 H CA 0.001 55.879 56.048 -0.284 0.000 1.058 164 H CB 0.829 30.595 29.762 0.005 0.000 1.417 164 H HN 0.419 nan 8.280 nan 0.000 0.425 165 M N 0.953 120.449 119.600 -0.174 0.000 2.550 165 M HA 0.315 4.795 4.480 0.000 0.000 0.292 165 M C -0.688 175.699 176.300 0.145 0.000 1.221 165 M CA -0.618 54.665 55.300 -0.028 0.000 0.873 165 M CB 2.995 35.631 32.600 0.060 0.000 1.727 165 M HN 0.044 nan 8.290 nan 0.000 0.459 166 E N 1.430 121.734 120.200 0.173 0.000 2.231 166 E HA 0.637 4.987 4.350 0.000 0.000 0.277 166 E C -1.701 174.913 176.600 0.024 0.000 0.999 166 E CA -0.637 55.888 56.400 0.209 0.000 0.827 166 E CB 1.346 31.193 29.700 0.246 0.000 1.101 166 E HN 0.453 nan 8.360 nan 0.000 0.393 167 L N 5.971 127.148 121.223 -0.076 0.000 2.334 167 L HA 0.359 4.699 4.340 0.000 0.000 0.272 167 L C -1.491 175.342 176.870 -0.062 0.000 1.020 167 L CA -2.067 52.716 54.840 -0.095 0.000 0.812 167 L CB 1.023 42.976 42.059 -0.177 0.000 1.264 167 L HN 0.577 nan 8.230 nan 0.000 0.439 168 P HA -0.230 nan 4.420 nan 0.000 0.219 168 P C 0.840 178.127 177.300 -0.021 0.000 1.149 168 P CA 1.630 64.722 63.100 -0.012 0.000 0.835 168 P CB -0.055 31.647 31.700 0.003 0.000 0.778 169 T N -2.116 112.415 114.554 -0.037 0.000 3.085 169 T HA 0.234 4.584 4.350 0.000 0.000 0.263 169 T C 1.541 176.202 174.700 -0.065 0.000 1.127 169 T CA 0.969 63.044 62.100 -0.040 0.000 1.103 169 T CB -0.493 68.353 68.868 -0.036 0.000 0.921 169 T HN 0.364 nan 8.240 nan 0.000 0.510 170 G N 0.911 109.652 108.800 -0.099 0.000 2.157 170 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 170 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 170 G C 0.195 174.898 174.900 -0.329 0.000 0.979 170 G CA 0.004 45.029 45.100 -0.126 0.000 0.650 170 G HN 0.513 nan 8.290 nan 0.000 0.529 171 V N 0.257 119.970 119.914 -0.335 0.000 3.134 171 V HA 0.740 4.860 4.120 0.000 0.000 0.313 171 V C 0.501 176.247 176.094 -0.580 0.000 1.069 171 V CA -0.603 61.475 62.300 -0.370 0.000 1.048 171 V CB 1.537 33.280 31.823 -0.134 0.000 1.119 171 V HN 0.432 nan 8.190 nan 0.000 0.461 172 H N 0.237 119.408 119.070 0.169 0.000 2.679 172 H HA 0.825 5.381 4.556 0.000 0.000 0.367 172 H C -0.249 175.231 175.328 0.253 0.000 1.162 172 H CA -0.170 56.051 56.048 0.289 0.000 1.181 172 H CB 1.695 31.731 29.762 0.457 0.000 1.693 172 H HN 0.876 nan 8.280 nan 0.000 0.538 173 A N 1.152 124.206 122.820 0.390 0.000 2.401 173 A HA 0.861 5.182 4.320 0.000 0.000 0.310 173 A C -0.174 177.711 177.584 0.501 0.000 1.075 173 A CA -0.002 52.245 52.037 0.351 0.000 0.746 173 A CB 1.492 20.467 19.000 -0.042 0.000 1.277 173 A HN 0.911 nan 8.150 nan 0.000 0.425 174 G N -0.616 108.467 108.800 0.473 0.000 2.561 174 G HA2 0.741 4.701 3.960 0.000 0.000 0.310 174 G HA3 0.741 4.701 3.960 0.000 0.000 0.310 174 G C -0.495 174.116 174.900 -0.483 0.000 1.292 174 G CA 0.349 45.354 45.100 -0.159 0.000 0.811 174 G HN 1.575 nan 8.290 nan 0.000 0.482 175 T N -1.810 112.317 114.554 -0.712 0.000 2.910 175 T HA 0.661 5.011 4.350 0.000 0.000 0.287 175 T C -0.373 174.134 174.700 -0.322 0.000 1.050 175 T CA -0.049 61.683 62.100 -0.614 0.000 1.011 175 T CB 1.873 70.266 68.868 -0.792 0.000 1.195 175 T HN 0.769 nan 8.240 nan 0.000 0.540 176 D N 0.414 120.552 120.400 -0.438 0.000 2.414 176 D HA 0.142 4.782 4.640 0.000 0.000 0.259 176 D C 1.100 177.194 176.300 -0.343 0.000 1.269 176 D CA -0.965 52.876 54.000 -0.265 0.000 1.028 176 D CB 0.158 40.772 40.800 -0.309 0.000 1.093 176 D HN 0.283 nan 8.370 nan 0.000 0.545 177 L N -0.588 120.376 121.223 -0.432 0.000 2.627 177 L HA 0.064 4.404 4.340 0.000 0.000 0.233 177 L C 1.247 177.769 176.870 -0.581 0.000 1.144 177 L CA 0.978 55.345 54.840 -0.788 0.000 0.892 177 L CB -1.075 39.959 42.059 -1.708 0.000 1.039 177 L HN 0.547 nan 8.230 nan 0.000 0.442 178 E N -0.614 119.412 120.200 -0.290 0.000 2.481 178 E HA 0.136 4.487 4.350 0.000 0.000 0.198 178 E C 1.209 177.725 176.600 -0.139 0.000 1.027 178 E CA 0.367 56.693 56.400 -0.122 0.000 0.900 178 E CB 0.403 30.070 29.700 -0.055 0.000 0.993 178 E HN 0.467 nan 8.360 nan 0.000 0.482 179 G N 2.719 111.388 108.800 -0.218 0.000 2.148 179 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 179 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 179 G C 0.229 174.973 174.900 -0.260 0.000 0.981 179 G CA 0.624 45.594 45.100 -0.217 0.000 0.670 179 G HN 0.121 nan 8.290 nan 0.000 0.528 180 K N 0.655 120.888 120.400 -0.279 0.000 2.253 180 K HA 0.655 4.975 4.320 0.000 0.000 0.277 180 K C 0.187 176.580 176.600 -0.344 0.000 1.053 180 K CA -1.280 54.864 56.287 -0.238 0.000 0.892 180 K CB -0.133 32.245 32.500 -0.203 0.000 1.102 180 K HN 0.000 nan 8.250 nan 0.000 0.469 181 F N 3.413 123.217 119.950 -0.243 0.000 2.589 181 F HA 0.050 4.577 4.527 0.000 0.000 0.352 181 F C 0.239 175.957 175.800 -0.137 0.000 1.168 181 F CA 0.775 58.677 58.000 -0.164 0.000 1.353 181 F CB 0.373 39.339 39.000 -0.057 0.000 1.116 181 F HN 0.454 nan 8.300 nan 0.000 0.608 182 Y N 1.701 122.188 120.300 0.313 0.000 2.326 182 Y HA 0.501 5.051 4.550 0.000 0.000 0.337 182 Y C 0.681 176.797 175.900 0.360 0.000 1.023 182 Y CA 0.019 58.297 58.100 0.296 0.000 1.143 182 Y CB 0.963 39.648 38.460 0.375 0.000 1.183 182 Y HN 0.831 nan 8.280 nan 0.000 0.485 183 G N 4.391 113.280 108.800 0.148 0.000 2.757 183 G HA2 -0.176 3.784 3.960 0.000 0.000 0.638 183 G HA3 -0.176 3.784 3.960 0.000 0.000 0.638 183 G C -2.174 172.525 174.900 -0.335 0.000 1.344 183 G CA -0.649 44.325 45.100 -0.210 0.000 0.855 183 G HN 0.493 nan 8.290 nan 0.000 0.537 184 P HA 0.186 nan 4.420 nan 0.000 0.245 184 P C 0.613 177.625 177.300 -0.479 0.000 1.212 184 P CA 0.157 62.964 63.100 -0.489 0.000 0.774 184 P CB -0.049 31.381 31.700 -0.450 0.000 0.999 185 F N 1.557 121.422 119.950 -0.142 0.000 2.586 185 F HA 0.136 4.663 4.527 0.001 0.000 0.344 185 F C 1.406 176.719 175.800 -0.812 0.000 1.188 185 F CA -0.292 57.491 58.000 -0.362 0.000 1.359 185 F CB -0.242 38.599 39.000 -0.265 0.000 1.129 185 F HN -0.206 nan 8.300 nan 0.000 0.609 186 V N -1.654 117.901 119.914 -0.599 0.000 3.007 186 V HA 0.483 4.603 4.120 0.000 0.000 0.311 186 V C -1.159 174.652 176.094 -0.472 0.000 1.120 186 V CA -1.322 60.593 62.300 -0.642 0.000 0.980 186 V CB 1.968 33.658 31.823 -0.221 0.000 1.033 186 V HN 0.662 nan 8.190 nan 0.000 0.429 187 D N 2.538 122.836 120.400 -0.170 0.000 2.558 187 D HA 0.475 5.115 4.640 0.000 0.000 0.221 187 D C 0.134 176.543 176.300 0.183 0.000 1.143 187 D CA -0.149 53.940 54.000 0.148 0.000 1.010 187 D CB -0.192 40.852 40.800 0.406 0.000 1.068 187 D HN 0.920 nan 8.370 nan 0.000 0.511 188 R N -0.830 119.706 120.500 0.059 0.000 2.765 188 R HA 0.382 4.723 4.340 0.000 0.000 0.277 188 R C -1.354 174.946 176.300 -0.001 0.000 1.028 188 R CA -1.075 55.054 56.100 0.049 0.000 0.860 188 R CB 0.359 30.698 30.300 0.066 0.000 1.270 188 R HN -0.107 nan 8.270 nan 0.000 0.484 189 Q N 1.736 121.532 119.800 -0.007 0.000 2.344 189 Q HA 0.319 4.660 4.340 0.000 0.000 0.253 189 Q C -0.741 175.256 176.000 -0.005 0.000 1.050 189 Q CA 0.541 56.338 55.803 -0.011 0.000 0.912 189 Q CB 0.993 29.723 28.738 -0.013 0.000 1.258 189 Q HN 0.741 nan 8.270 nan 0.000 0.443 190 T N -1.231 113.322 114.554 -0.001 0.000 2.693 190 T HA 0.751 5.101 4.350 0.000 0.000 0.278 190 T C 0.360 175.068 174.700 0.012 0.000 0.994 190 T CA -0.269 61.833 62.100 0.004 0.000 1.033 190 T CB 0.845 69.715 68.868 0.002 0.000 1.342 190 T HN 0.265 nan 8.240 nan 0.000 0.538 191 A N 0.061 122.890 122.820 0.016 0.000 2.251 191 A HA 0.233 4.553 4.320 0.000 0.000 0.209 191 A C 1.182 178.790 177.584 0.041 0.000 1.187 191 A CA 0.051 52.102 52.037 0.022 0.000 0.823 191 A CB -1.135 17.875 19.000 0.017 0.000 0.846 191 A HN 0.875 nan 8.150 nan 0.000 0.486 192 Q N -0.246 119.587 119.800 0.055 0.000 2.348 192 Q HA 0.304 4.644 4.340 0.000 0.000 0.331 192 Q C -0.214 175.872 176.000 0.143 0.000 1.099 192 Q CA 0.680 56.551 55.803 0.112 0.000 1.021 192 Q CB 0.144 28.980 28.738 0.162 0.000 1.166 192 Q HN 0.556 nan 8.270 nan 0.000 0.393 193 A N 1.831 124.771 122.820 0.200 0.000 2.594 193 A HA 0.708 5.028 4.320 0.000 0.000 0.295 193 A C -0.967 176.799 177.584 0.302 0.000 1.071 193 A CA -0.464 51.684 52.037 0.186 0.000 0.685 193 A CB 1.460 20.519 19.000 0.098 0.000 1.285 193 A HN 1.101 nan 8.150 nan 0.000 0.405 194 A N 0.697 123.676 122.820 0.264 0.000 2.540 194 A HA 0.520 4.840 4.320 0.000 0.000 0.239 194 A C 0.933 178.636 177.584 0.199 0.000 1.061 194 A CA 0.667 52.895 52.037 0.319 0.000 0.758 194 A CB -0.295 18.810 19.000 0.175 0.000 0.991 194 A HN 2.046 nan 8.150 nan 0.000 0.502 195 G N 0.927 109.843 108.800 0.194 0.000 2.588 195 G HA2 0.478 4.438 3.960 0.000 0.000 0.281 195 G HA3 0.478 4.438 3.960 0.000 0.000 0.281 195 G C 0.472 175.425 174.900 0.088 0.000 1.236 195 G CA 0.222 45.390 45.100 0.113 0.000 0.969 195 G HN 1.268 nan 8.290 nan 0.000 0.504 196 T N -1.359 113.230 114.554 0.059 0.000 2.946 196 T HA 0.263 4.613 4.350 0.000 0.000 0.311 196 T C -0.272 174.449 174.700 0.035 0.000 1.063 196 T CA -0.149 61.975 62.100 0.040 0.000 1.139 196 T CB 1.332 70.218 68.868 0.030 0.000 0.994 196 T HN 0.453 nan 8.240 nan 0.000 0.547 197 D N 0.408 120.819 120.400 0.018 0.000 2.326 197 D HA 0.627 5.268 4.640 0.000 0.000 0.248 197 D C -0.070 176.221 176.300 -0.015 0.000 1.001 197 D CA -0.383 53.616 54.000 -0.001 0.000 0.961 197 D CB 1.852 42.646 40.800 -0.011 0.000 1.183 197 D HN 0.861 nan 8.370 nan 0.000 0.502 198 T N -1.937 112.595 114.554 -0.037 0.000 2.907 198 T HA 0.575 4.925 4.350 0.000 0.000 0.290 198 T C -0.213 174.411 174.700 -0.126 0.000 1.066 198 T CA -0.851 61.218 62.100 -0.052 0.000 1.012 198 T CB 1.129 69.986 68.868 -0.019 0.000 1.184 198 T HN 0.207 nan 8.240 nan 0.000 0.522 199 T N 1.532 115.946 114.554 -0.233 0.000 2.869 199 T HA 0.403 4.754 4.350 0.000 0.000 0.295 199 T C 0.381 174.863 174.700 -0.363 0.000 0.987 199 T CA -0.407 61.439 62.100 -0.424 0.000 1.109 199 T CB -0.031 68.283 68.868 -0.924 0.000 0.932 199 T HN 0.481 nan 8.240 nan 0.000 0.518 200 I N 3.908 124.316 120.570 -0.269 0.000 2.278 200 I HA 0.058 4.228 4.170 0.000 0.000 0.300 200 I C 1.743 177.782 176.117 -0.130 0.000 1.174 200 I CA -0.198 61.005 61.300 -0.162 0.000 1.347 200 I CB -0.010 37.917 38.000 -0.122 0.000 1.473 200 I HN 0.735 nan 8.210 nan 0.000 0.595 201 T N 4.473 118.995 114.554 -0.053 0.000 2.699 201 T HA -0.229 4.121 4.350 0.000 0.000 0.268 201 T C 1.866 176.610 174.700 0.074 0.000 1.036 201 T CA 1.407 63.596 62.100 0.149 0.000 1.147 201 T CB -0.118 68.960 68.868 0.351 0.000 0.862 201 T HN 0.512 nan 8.240 nan 0.000 0.446 202 L N 1.961 123.141 121.223 -0.073 0.000 2.042 202 L HA -0.110 4.230 4.340 0.000 0.000 0.210 202 L C 1.822 178.708 176.870 0.026 0.000 1.076 202 L CA 1.798 56.585 54.840 -0.090 0.000 0.749 202 L CB -0.825 41.062 42.059 -0.287 0.000 0.893 202 L HN 0.113 nan 8.230 nan 0.000 0.432 203 N N -0.900 117.813 118.700 0.022 0.000 2.216 203 N HA -0.085 4.656 4.740 0.000 0.000 0.183 203 N C 1.887 177.483 175.510 0.143 0.000 1.017 203 N CA 1.489 54.592 53.050 0.089 0.000 0.861 203 N CB -0.482 38.031 38.487 0.044 0.000 0.986 203 N HN 0.267 nan 8.380 nan 0.000 0.428 204 V N 1.519 121.492 119.914 0.099 0.000 2.343 204 V HA -0.165 3.955 4.120 0.000 0.000 0.247 204 V C 2.303 178.527 176.094 0.216 0.000 1.051 204 V CA 1.212 63.607 62.300 0.158 0.000 1.036 204 V CB -0.520 31.414 31.823 0.185 0.000 0.654 204 V HN 0.221 nan 8.190 nan 0.000 0.451 205 L N -0.052 121.271 121.223 0.167 0.000 2.056 205 L HA -0.141 4.199 4.340 0.000 0.000 0.207 205 L C 2.752 179.774 176.870 0.254 0.000 1.078 205 L CA 1.500 56.426 54.840 0.144 0.000 0.749 205 L CB -0.818 41.317 42.059 0.126 0.000 0.901 205 L HN 0.347 nan 8.230 nan 0.000 0.433 206 A N -0.478 122.499 122.820 0.261 0.000 1.892 206 A HA -0.307 4.013 4.320 0.000 0.000 0.218 206 A C 2.024 179.755 177.584 0.244 0.000 1.188 206 A CA 1.997 54.198 52.037 0.273 0.000 0.631 206 A CB -1.243 17.889 19.000 0.220 0.000 0.822 206 A HN 0.641 nan 8.150 nan 0.000 0.447 207 W N 0.523 121.827 121.300 0.007 0.000 2.363 207 W HA -0.113 4.547 4.660 0.000 0.000 0.296 207 W C 1.761 178.165 176.519 -0.192 0.000 1.212 207 W CA 1.767 59.037 57.345 -0.125 0.000 1.260 207 W CB -0.240 29.185 29.460 -0.058 0.000 1.131 207 W HN 0.269 nan 8.180 nan 0.000 0.530 208 L N -0.901 120.277 121.223 -0.074 0.000 2.141 208 L HA -0.235 4.105 4.340 0.000 0.000 0.209 208 L C 2.192 178.915 176.870 -0.244 0.000 1.094 208 L CA 1.103 55.731 54.840 -0.353 0.000 0.763 208 L CB -1.043 40.785 42.059 -0.384 0.000 0.908 208 L HN -0.020 nan 8.230 nan 0.000 0.437 209 Y N 0.024 120.253 120.300 -0.118 0.000 2.200 209 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 209 Y C 2.664 178.435 175.900 -0.216 0.000 1.137 209 Y CA 1.165 59.198 58.100 -0.112 0.000 1.163 209 Y CB -0.616 37.803 38.460 -0.069 0.000 0.988 209 Y HN 0.114 nan 8.280 nan 0.000 0.518 210 A N 0.099 122.813 122.820 -0.177 0.000 1.908 210 A HA -0.221 4.099 4.320 0.000 0.000 0.218 210 A C 2.458 179.711 177.584 -0.553 0.000 1.181 210 A CA 2.058 53.819 52.037 -0.459 0.000 0.627 210 A CB -1.303 17.205 19.000 -0.820 0.000 0.818 210 A HN 0.423 nan 8.150 nan 0.000 0.445 211 A N -0.649 121.811 122.820 -0.600 0.000 1.858 211 A HA -0.033 4.287 4.320 0.000 0.000 0.216 211 A C 2.251 179.677 177.584 -0.264 0.000 1.190 211 A CA 1.891 53.635 52.037 -0.490 0.000 0.617 211 A CB -1.069 17.660 19.000 -0.450 0.000 0.827 211 A HN 0.435 nan 8.150 nan 0.000 0.443 212 V N 0.619 120.422 119.914 -0.183 0.000 2.332 212 V HA -0.247 3.873 4.120 0.000 0.000 0.248 212 V C 2.420 178.426 176.094 -0.147 0.000 1.055 212 V CA 1.789 63.979 62.300 -0.183 0.000 1.038 212 V CB -0.709 31.014 31.823 -0.166 0.000 0.651 212 V HN 0.682 nan 8.190 nan 0.000 0.450 213 I N 0.985 121.477 120.570 -0.130 0.000 2.264 213 I HA -0.205 3.965 4.170 0.000 0.000 0.248 213 I C 1.715 177.758 176.117 -0.122 0.000 1.111 213 I CA 1.871 63.107 61.300 -0.106 0.000 1.382 213 I CB -0.795 37.148 38.000 -0.095 0.000 1.060 213 I HN 0.409 nan 8.210 nan 0.000 0.418 214 N N 1.368 119.964 118.700 -0.173 0.000 2.370 214 N HA 0.058 4.799 4.740 0.000 0.000 0.198 214 N C 1.292 176.736 175.510 -0.110 0.000 1.156 214 N CA 0.881 53.846 53.050 -0.141 0.000 0.839 214 N CB 0.293 38.666 38.487 -0.189 0.000 0.989 214 N HN 0.616 nan 8.380 nan 0.000 0.468 215 G N 1.097 109.828 108.800 -0.116 0.000 2.159 215 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 215 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 215 G C -0.213 174.629 174.900 -0.097 0.000 0.977 215 G CA -0.008 45.034 45.100 -0.098 0.000 0.652 215 G HN 0.348 nan 8.290 nan 0.000 0.531 216 D N 0.580 120.910 120.400 -0.116 0.000 2.467 216 D HA 0.496 5.136 4.640 0.000 0.000 0.220 216 D C 1.438 177.601 176.300 -0.228 0.000 1.103 216 D CA -0.572 53.391 54.000 -0.063 0.000 0.886 216 D CB 0.082 40.869 40.800 -0.021 0.000 1.025 216 D HN 0.607 nan 8.370 nan 0.000 0.514 217 R N 3.680 123.966 120.500 -0.358 0.000 2.569 217 R HA 0.120 4.460 4.340 0.000 0.000 0.422 217 R C 1.393 177.192 176.300 -0.835 0.000 0.980 217 R CA -0.576 55.019 56.100 -0.842 0.000 1.164 217 R CB -0.592 29.396 30.300 -0.521 0.000 1.520 217 R HN 0.346 nan 8.270 nan 0.000 0.567 218 W N 1.456 122.496 121.300 -0.433 0.000 2.364 218 W HA -0.180 4.481 4.660 0.000 0.000 0.281 218 W C 0.565 176.953 176.519 -0.218 0.000 1.219 218 W CA 0.543 57.746 57.345 -0.236 0.000 1.220 218 W CB -0.797 28.621 29.460 -0.070 0.000 1.127 218 W HN 0.148 nan 8.180 nan 0.000 0.556 219 F N 0.548 120.044 119.950 -0.757 0.000 2.780 219 F HA 0.369 4.896 4.527 0.000 0.000 0.299 219 F C 1.031 176.643 175.800 -0.313 0.000 1.146 219 F CA -0.807 56.783 58.000 -0.683 0.000 1.428 219 F CB -1.407 36.884 39.000 -1.182 0.000 1.115 219 F HN -0.340 nan 8.300 nan 0.000 0.583 220 L N 2.609 123.466 121.223 -0.609 0.000 2.461 220 L HA 0.141 4.481 4.340 0.000 0.000 0.272 220 L C -0.041 176.754 176.870 -0.126 0.000 1.197 220 L CA -0.241 54.411 54.840 -0.314 0.000 0.836 220 L CB 0.342 42.170 42.059 -0.385 0.000 1.105 220 L HN 0.402 nan 8.230 nan 0.000 0.477 221 N N 0.810 119.476 118.700 -0.057 0.000 3.038 221 N HA 0.285 5.026 4.740 0.000 0.000 0.307 221 N C -0.202 175.239 175.510 -0.115 0.000 1.441 221 N CA -0.951 52.090 53.050 -0.014 0.000 0.772 221 N CB 0.842 39.423 38.487 0.158 0.000 1.651 221 N HN 0.390 nan 8.380 nan 0.000 0.593 222 R N -0.524 119.800 120.500 -0.293 0.000 2.359 222 R HA 0.286 4.626 4.340 0.000 0.000 0.231 222 R C -0.783 175.077 176.300 -0.732 0.000 0.913 222 R CA -0.049 55.726 56.100 -0.540 0.000 1.075 222 R CB -0.507 29.391 30.300 -0.669 0.000 1.087 222 R HN 0.514 nan 8.270 nan 0.000 0.515 223 F N -1.470 118.476 119.950 -0.006 0.000 2.585 223 F HA 0.460 4.987 4.527 0.000 0.000 0.350 223 F C 0.789 176.592 175.800 0.004 0.000 1.074 223 F CA -0.679 57.323 58.000 0.003 0.000 1.032 223 F CB 1.562 40.569 39.000 0.010 0.000 1.330 223 F HN -0.299 nan 8.300 nan 0.000 0.495 224 T N -1.371 113.325 114.554 0.238 0.000 2.696 224 T HA 0.622 4.972 4.350 0.000 0.000 0.291 224 T C -1.329 173.449 174.700 0.131 0.000 1.095 224 T CA -0.345 61.835 62.100 0.133 0.000 1.026 224 T CB 1.808 70.725 68.868 0.082 0.000 1.390 224 T HN 0.789 nan 8.240 nan 0.000 0.513 225 T N 0.153 114.768 114.554 0.102 0.000 2.853 225 T HA 0.538 4.888 4.350 0.000 0.000 0.311 225 T C -0.754 174.005 174.700 0.099 0.000 1.307 225 T CA -0.334 61.832 62.100 0.109 0.000 1.019 225 T CB 1.674 70.632 68.868 0.149 0.000 1.264 225 T HN 0.631 nan 8.240 nan 0.000 0.497 226 T N 3.055 117.670 114.554 0.101 0.000 2.899 226 T HA 0.294 4.645 4.350 0.000 0.000 0.295 226 T C 1.591 176.371 174.700 0.133 0.000 1.033 226 T CA -0.478 61.678 62.100 0.093 0.000 1.084 226 T CB 0.527 69.442 68.868 0.078 0.000 0.979 226 T HN 0.544 nan 8.240 nan 0.000 0.532 227 L N 2.759 124.054 121.223 0.119 0.000 2.017 227 L HA -0.127 4.214 4.340 0.000 0.000 0.208 227 L C 2.311 179.303 176.870 0.203 0.000 1.073 227 L CA 1.753 56.689 54.840 0.160 0.000 0.745 227 L CB -0.412 41.716 42.059 0.115 0.000 0.894 227 L HN 0.668 nan 8.230 nan 0.000 0.432 228 N N 0.066 118.846 118.700 0.133 0.000 2.166 228 N HA -0.208 4.532 4.740 0.000 0.000 0.186 228 N C 1.407 176.975 175.510 0.096 0.000 1.019 228 N CA 1.514 54.628 53.050 0.106 0.000 0.856 228 N CB 0.013 38.543 38.487 0.071 0.000 0.993 228 N HN 0.262 nan 8.380 nan 0.000 0.426 229 D N -0.935 119.527 120.400 0.103 0.000 2.178 229 D HA -0.108 4.532 4.640 0.000 0.000 0.202 229 D C 1.463 177.811 176.300 0.079 0.000 0.974 229 D CA 0.421 54.466 54.000 0.076 0.000 0.841 229 D CB -0.277 40.568 40.800 0.075 0.000 0.953 229 D HN 0.314 nan 8.370 nan 0.000 0.478 230 F N 1.835 121.805 119.950 0.033 0.000 2.113 230 F HA -0.124 4.403 4.527 0.000 0.000 0.297 230 F C 1.849 177.672 175.800 0.040 0.000 1.103 230 F CA 1.125 59.142 58.000 0.029 0.000 1.248 230 F CB -0.233 38.790 39.000 0.038 0.000 0.999 230 F HN -0.164 nan 8.300 nan 0.000 0.475 231 N N 0.998 119.685 118.700 -0.023 0.000 2.166 231 N HA -0.159 4.581 4.740 0.000 0.000 0.186 231 N C 2.090 177.526 175.510 -0.123 0.000 1.019 231 N CA 1.473 54.472 53.050 -0.085 0.000 0.856 231 N CB -0.619 37.930 38.487 0.104 0.000 0.993 231 N HN 0.374 nan 8.380 nan 0.000 0.426 232 L N 0.235 121.416 121.223 -0.069 0.000 2.079 232 L HA -0.154 4.186 4.340 0.000 0.000 0.210 232 L C 2.112 178.930 176.870 -0.086 0.000 1.081 232 L CA 0.873 55.681 54.840 -0.053 0.000 0.752 232 L CB -0.239 41.807 42.059 -0.022 0.000 0.896 232 L HN -0.002 nan 8.230 nan 0.000 0.433 233 V N -0.655 119.175 119.914 -0.141 0.000 2.300 233 V HA -0.131 3.989 4.120 0.000 0.000 0.241 233 V C 2.644 178.683 176.094 -0.093 0.000 1.034 233 V CA 1.487 63.729 62.300 -0.096 0.000 1.021 233 V CB -0.750 31.009 31.823 -0.108 0.000 0.662 233 V HN 0.419 nan 8.190 nan 0.000 0.458 234 A N -0.161 122.422 122.820 -0.396 0.000 1.917 234 A HA -0.303 4.017 4.320 0.000 0.000 0.219 234 A C 2.221 179.767 177.584 -0.063 0.000 1.182 234 A CA 2.531 54.330 52.037 -0.396 0.000 0.633 234 A CB -0.651 17.830 19.000 -0.866 0.000 0.819 234 A HN 0.521 nan 8.150 nan 0.000 0.448 235 M N -0.479 119.084 119.600 -0.062 0.000 2.358 235 M HA -0.145 4.335 4.480 0.000 0.000 0.264 235 M C 1.640 177.941 176.300 0.002 0.000 1.064 235 M CA 1.187 56.501 55.300 0.023 0.000 1.093 235 M CB -0.258 32.349 32.600 0.010 0.000 1.401 235 M HN 0.299 nan 8.290 nan 0.000 0.440 236 K N -0.239 120.124 120.400 -0.061 0.000 2.288 236 K HA -0.099 4.221 4.320 0.000 0.000 0.201 236 K C 0.646 177.048 176.600 -0.330 0.000 1.048 236 K CA 1.237 57.400 56.287 -0.207 0.000 0.956 236 K CB -0.268 32.035 32.500 -0.327 0.000 0.746 236 K HN 0.437 nan 8.250 nan 0.000 0.461 237 Y N 0.945 121.230 120.300 -0.026 0.000 2.583 237 Y HA 0.115 4.665 4.550 0.000 0.000 0.294 237 Y C 0.289 176.298 175.900 0.182 0.000 1.170 237 Y CA -0.726 57.398 58.100 0.039 0.000 1.265 237 Y CB -0.312 38.118 38.460 -0.049 0.000 1.119 237 Y HN 0.123 nan 8.280 nan 0.000 0.522 238 N N -0.303 118.517 118.700 0.201 0.000 2.754 238 N HA -0.268 4.472 4.740 0.000 0.000 0.248 238 N C -1.336 174.312 175.510 0.230 0.000 1.093 238 N CA 0.381 53.532 53.050 0.168 0.000 0.699 238 N CB -1.676 36.872 38.487 0.103 0.000 1.016 238 N HN 0.295 nan 8.380 nan 0.000 0.552 239 Y N 0.505 120.838 120.300 0.054 0.000 2.352 239 Y HA 0.415 4.965 4.550 0.000 0.000 0.326 239 Y C 1.076 177.012 175.900 0.059 0.000 1.166 239 Y CA -0.662 57.473 58.100 0.058 0.000 1.182 239 Y CB 0.799 39.298 38.460 0.066 0.000 1.216 239 Y HN 0.019 nan 8.280 nan 0.000 0.474 240 E N 3.773 124.059 120.200 0.145 0.000 2.392 240 E HA 0.121 4.471 4.350 0.000 0.000 0.264 240 E C -2.385 174.344 176.600 0.214 0.000 1.024 240 E CA -1.704 54.778 56.400 0.136 0.000 0.903 240 E CB 0.406 30.162 29.700 0.094 0.000 0.963 240 E HN 0.317 nan 8.360 nan 0.000 0.432 241 P HA 0.021 nan 4.420 nan 0.000 0.269 241 P C -0.452 177.039 177.300 0.318 0.000 1.209 241 P CA -0.283 62.950 63.100 0.223 0.000 0.776 241 P CB 0.410 32.207 31.700 0.160 0.000 0.876 242 L N 3.568 125.021 121.223 0.383 0.000 2.292 242 L HA 0.437 4.777 4.340 0.000 0.000 0.284 242 L C 0.406 177.462 176.870 0.309 0.000 1.065 242 L CA 0.303 55.401 54.840 0.431 0.000 0.806 242 L CB 0.572 42.854 42.059 0.372 0.000 1.175 242 L HN 0.470 nan 8.230 nan 0.000 0.431 243 T N 0.589 115.291 114.554 0.247 0.000 2.923 243 T HA 0.293 4.643 4.350 0.000 0.000 0.281 243 T C 0.696 175.401 174.700 0.009 0.000 0.995 243 T CA -0.443 61.657 62.100 0.000 0.000 0.985 243 T CB 1.191 69.916 68.868 -0.238 0.000 1.114 243 T HN 0.581 nan 8.240 nan 0.000 0.548 244 Q N -0.102 119.694 119.800 -0.006 0.000 2.170 244 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 244 Q C 1.702 177.700 176.000 -0.004 0.000 0.976 244 Q CA 1.865 57.674 55.803 0.011 0.000 0.858 244 Q CB -0.570 28.173 28.738 0.008 0.000 0.907 244 Q HN 0.864 nan 8.270 nan 0.000 0.433 245 D N -1.498 118.861 120.400 -0.069 0.000 2.144 245 D HA -0.170 4.470 4.640 0.000 0.000 0.200 245 D C 1.380 177.696 176.300 0.027 0.000 0.978 245 D CA 1.041 55.009 54.000 -0.054 0.000 0.833 245 D CB 0.085 40.818 40.800 -0.110 0.000 0.961 245 D HN 0.382 nan 8.370 nan 0.000 0.470 246 H N -0.547 118.554 119.070 0.050 0.000 2.357 246 H HA -0.032 4.524 4.556 0.000 0.000 0.301 246 H C 2.356 177.707 175.328 0.038 0.000 1.082 246 H CA 0.891 56.971 56.048 0.053 0.000 1.342 246 H CB -0.617 29.186 29.762 0.068 0.000 1.389 246 H HN 0.097 nan 8.280 nan 0.000 0.511 247 V N 1.487 121.491 119.914 0.150 0.000 2.287 247 V HA -0.235 3.885 4.120 0.000 0.000 0.248 247 V C 1.983 178.110 176.094 0.055 0.000 1.053 247 V CA 2.109 64.457 62.300 0.080 0.000 1.027 247 V CB -0.349 31.506 31.823 0.054 0.000 0.646 247 V HN 0.345 nan 8.190 nan 0.000 0.447 248 D N -0.087 120.343 120.400 0.050 0.000 2.144 248 D HA -0.101 4.539 4.640 0.000 0.000 0.199 248 D C 2.029 178.350 176.300 0.034 0.000 0.984 248 D CA 1.195 55.214 54.000 0.032 0.000 0.834 248 D CB -0.230 40.586 40.800 0.026 0.000 0.955 248 D HN 0.411 nan 8.370 nan 0.000 0.465 249 I N 0.399 121.007 120.570 0.064 0.000 2.361 249 I HA -0.197 3.974 4.170 0.000 0.000 0.251 249 I C 1.929 178.065 176.117 0.032 0.000 1.133 249 I CA 0.648 61.987 61.300 0.065 0.000 1.413 249 I CB -0.040 38.029 38.000 0.115 0.000 1.073 249 I HN -0.039 nan 8.210 nan 0.000 0.424 250 L N 0.367 121.599 121.223 0.014 0.000 2.599 250 L HA 0.050 4.391 4.340 0.000 0.000 0.230 250 L C 2.440 179.221 176.870 -0.149 0.000 1.141 250 L CA 0.251 55.047 54.840 -0.073 0.000 0.877 250 L CB -0.735 41.303 42.059 -0.035 0.000 1.009 250 L HN 0.253 nan 8.230 nan 0.000 0.447 251 G N 1.586 110.344 108.800 -0.070 0.000 2.529 251 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 251 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 251 G C -0.643 174.197 174.900 -0.100 0.000 1.177 251 G CA 0.776 45.834 45.100 -0.070 0.000 0.773 251 G HN 0.312 nan 8.290 nan 0.000 0.573 252 P HA -0.049 nan 4.420 nan 0.000 0.215 252 P C 2.078 179.297 177.300 -0.136 0.000 1.153 252 P CA 0.749 63.807 63.100 -0.069 0.000 0.853 252 P CB -0.127 31.563 31.700 -0.017 0.000 0.788 253 L N -1.302 119.772 121.223 -0.248 0.000 2.093 253 L HA -0.141 4.199 4.340 0.000 0.000 0.208 253 L C 2.599 179.157 176.870 -0.520 0.000 1.085 253 L CA 1.524 56.113 54.840 -0.419 0.000 0.755 253 L CB -1.046 40.614 42.059 -0.665 0.000 0.904 253 L HN 0.051 nan 8.230 nan 0.000 0.435 254 S N -0.230 115.158 115.700 -0.521 0.000 2.368 254 S HA -0.203 4.267 4.470 0.000 0.000 0.225 254 S C 2.120 176.679 174.600 -0.068 0.000 1.030 254 S CA 1.369 59.431 58.200 -0.229 0.000 0.999 254 S CB -0.077 63.058 63.200 -0.110 0.000 0.844 254 S HN 0.441 nan 8.310 nan 0.000 0.459 255 A N 0.845 123.617 122.820 -0.080 0.000 1.898 255 A HA -0.115 4.205 4.320 0.000 0.000 0.216 255 A C 2.170 179.737 177.584 -0.029 0.000 1.181 255 A CA 1.731 53.746 52.037 -0.037 0.000 0.620 255 A CB -1.005 17.976 19.000 -0.033 0.000 0.819 255 A HN 0.731 nan 8.150 nan 0.000 0.442 256 Q N -0.227 119.546 119.800 -0.045 0.000 2.135 256 Q HA -0.193 4.148 4.340 0.000 0.000 0.204 256 Q C 1.912 177.907 176.000 -0.008 0.000 0.981 256 Q CA 2.399 58.186 55.803 -0.028 0.000 0.856 256 Q CB -0.231 28.485 28.738 -0.038 0.000 0.902 256 Q HN 0.750 nan 8.270 nan 0.000 0.425 257 T N -4.798 109.767 114.554 0.017 0.000 3.044 257 T HA 0.283 4.633 4.350 0.000 0.000 0.250 257 T C 1.225 175.949 174.700 0.039 0.000 1.081 257 T CA 0.524 62.654 62.100 0.051 0.000 1.040 257 T CB 0.505 69.468 68.868 0.158 0.000 0.962 257 T HN 0.509 nan 8.240 nan 0.000 0.506 258 G N 1.598 110.418 108.800 0.034 0.000 2.153 258 G HA2 -0.206 3.755 3.960 0.000 0.000 0.252 258 G HA3 -0.206 3.755 3.960 0.000 0.000 0.252 258 G C -0.039 174.884 174.900 0.037 0.000 0.994 258 G CA 0.229 45.342 45.100 0.021 0.000 0.698 258 G HN 0.672 nan 8.290 nan 0.000 0.521 259 I N 1.235 121.865 120.570 0.100 0.000 2.354 259 I HA 0.572 4.742 4.170 0.000 0.000 0.286 259 I C 0.915 177.130 176.117 0.162 0.000 1.007 259 I CA -0.664 60.700 61.300 0.106 0.000 1.167 259 I CB 1.547 39.600 38.000 0.089 0.000 1.320 259 I HN 0.277 nan 8.210 nan 0.000 0.458 260 A N 5.474 128.345 122.820 0.083 0.000 2.520 260 A HA 0.174 4.494 4.320 0.000 0.000 0.235 260 A C 1.343 178.996 177.584 0.116 0.000 1.065 260 A CA -0.196 51.889 52.037 0.079 0.000 0.764 260 A CB 0.462 19.486 19.000 0.039 0.000 1.002 260 A HN 0.641 nan 8.150 nan 0.000 0.502 261 V N 2.756 122.743 119.914 0.122 0.000 2.332 261 V HA -0.271 3.849 4.120 0.000 0.000 0.248 261 V C 2.354 178.457 176.094 0.015 0.000 1.055 261 V CA 2.353 64.727 62.300 0.123 0.000 1.038 261 V CB -0.969 30.903 31.823 0.082 0.000 0.651 261 V HN 0.803 nan 8.190 nan 0.000 0.450 262 L N -0.192 121.033 121.223 0.004 0.000 2.201 262 L HA -0.143 4.198 4.340 0.000 0.000 0.212 262 L C 2.192 179.058 176.870 -0.007 0.000 1.105 262 L CA 1.134 55.962 54.840 -0.020 0.000 0.775 262 L CB -0.672 41.395 42.059 0.014 0.000 0.913 262 L HN 0.349 nan 8.230 nan 0.000 0.440 263 D N -0.343 120.060 120.400 0.006 0.000 2.149 263 D HA -0.177 4.464 4.640 0.000 0.000 0.201 263 D C 2.053 178.337 176.300 -0.028 0.000 0.972 263 D CA 1.013 55.015 54.000 0.004 0.000 0.835 263 D CB -0.046 40.751 40.800 -0.006 0.000 0.966 263 D HN 0.151 nan 8.370 nan 0.000 0.476 264 M N 0.222 119.782 119.600 -0.067 0.000 2.229 264 M HA -0.090 4.390 4.480 0.000 0.000 0.264 264 M C 1.801 178.026 176.300 -0.124 0.000 1.063 264 M CA 1.138 56.348 55.300 -0.150 0.000 1.114 264 M CB -0.359 32.045 32.600 -0.326 0.000 1.387 264 M HN 0.008 nan 8.290 nan 0.000 0.420 265 C N -0.110 119.094 119.300 -0.160 0.000 2.425 265 C HA -0.048 4.413 4.460 0.000 0.000 0.277 265 C C 2.869 177.879 174.990 0.033 0.000 1.280 265 C CA 0.910 59.770 59.018 -0.264 0.000 1.744 265 C CB -1.792 25.622 27.740 -0.542 0.000 1.989 265 C HN 0.712 nan 8.230 nan 0.000 0.491 266 A N 0.466 123.319 122.820 0.054 0.000 1.933 266 A HA 0.079 4.399 4.320 0.000 0.000 0.218 266 A C 2.359 179.998 177.584 0.092 0.000 1.175 266 A CA 1.979 54.084 52.037 0.112 0.000 0.628 266 A CB -0.801 18.277 19.000 0.129 0.000 0.814 266 A HN 0.562 nan 8.150 nan 0.000 0.444 267 A N -0.393 122.461 122.820 0.057 0.000 1.902 267 A HA -0.044 4.277 4.320 0.000 0.000 0.217 267 A C 2.202 179.794 177.584 0.014 0.000 1.181 267 A CA 1.431 53.503 52.037 0.059 0.000 0.623 267 A CB -0.588 18.467 19.000 0.092 0.000 0.818 267 A HN 0.507 nan 8.150 nan 0.000 0.443 268 L N -0.462 120.762 121.223 0.001 0.000 2.046 268 L HA -0.213 4.127 4.340 0.000 0.000 0.208 268 L C 2.651 179.510 176.870 -0.019 0.000 1.077 268 L CA 2.254 57.087 54.840 -0.012 0.000 0.747 268 L CB -0.360 41.754 42.059 0.090 0.000 0.896 268 L HN 0.558 nan 8.230 nan 0.000 0.432 269 K N 0.158 120.605 120.400 0.078 0.000 2.044 269 K HA -0.309 4.011 4.320 0.000 0.000 0.210 269 K C 1.960 178.505 176.600 -0.092 0.000 1.049 269 K CA 2.191 58.461 56.287 -0.028 0.000 0.927 269 K CB -0.171 32.368 32.500 0.065 0.000 0.713 269 K HN 0.390 nan 8.250 nan 0.000 0.443 270 E N 0.513 120.697 120.200 -0.027 0.000 2.077 270 E HA -0.184 4.166 4.350 0.000 0.000 0.193 270 E C 2.160 178.737 176.600 -0.039 0.000 0.989 270 E CA 0.977 57.367 56.400 -0.016 0.000 0.800 270 E CB -0.051 29.673 29.700 0.041 0.000 0.746 270 E HN 0.359 nan 8.360 nan 0.000 0.452 271 L N 0.485 121.673 121.223 -0.057 0.000 2.083 271 L HA -0.195 4.145 4.340 0.000 0.000 0.209 271 L C 2.475 179.253 176.870 -0.154 0.000 1.083 271 L CA 0.849 55.652 54.840 -0.061 0.000 0.752 271 L CB -0.218 41.779 42.059 -0.104 0.000 0.899 271 L HN 0.264 nan 8.230 nan 0.000 0.433 272 L N -1.230 119.803 121.223 -0.317 0.000 2.109 272 L HA -0.182 4.158 4.340 0.000 0.000 0.207 272 L C 2.534 179.017 176.870 -0.644 0.000 1.086 272 L CA 1.124 55.575 54.840 -0.648 0.000 0.760 272 L CB -0.403 41.005 42.059 -1.086 0.000 0.910 272 L HN 0.304 nan 8.230 nan 0.000 0.437 273 Q N -0.331 119.247 119.800 -0.370 0.000 2.245 273 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 273 Q C 1.114 177.098 176.000 -0.028 0.000 0.955 273 Q CA 0.850 56.583 55.803 -0.117 0.000 0.870 273 Q CB 0.204 28.918 28.738 -0.041 0.000 0.945 273 Q HN 0.514 nan 8.270 nan 0.000 0.461 274 N N -0.949 117.731 118.700 -0.032 0.000 2.181 274 N HA 0.142 4.883 4.740 0.000 0.000 0.207 274 N C 0.432 175.964 175.510 0.037 0.000 1.182 274 N CA 0.878 53.939 53.050 0.019 0.000 0.893 274 N CB 1.640 40.150 38.487 0.039 0.000 1.032 274 N HN 0.190 nan 8.380 nan 0.000 0.513 275 G N 1.534 110.344 108.800 0.017 0.000 2.750 275 G HA2 -0.292 3.668 3.960 0.000 0.000 0.228 275 G HA3 -0.292 3.668 3.960 0.000 0.000 0.228 275 G C 0.541 175.521 174.900 0.134 0.000 1.367 275 G CA 0.110 45.242 45.100 0.053 0.000 0.871 275 G HN 0.134 nan 8.290 nan 0.000 0.560 276 M N 0.273 119.971 119.600 0.162 0.000 2.510 276 M HA 0.198 4.678 4.480 0.000 0.000 0.256 276 M C 1.010 177.363 176.300 0.089 0.000 1.132 276 M CA 0.887 56.352 55.300 0.275 0.000 1.105 276 M CB -0.163 32.617 32.600 0.300 0.000 1.375 276 M HN 0.683 nan 8.290 nan 0.000 0.477 277 N N 1.148 119.872 118.700 0.041 0.000 2.726 277 N HA -0.175 4.565 4.740 0.000 0.000 0.253 277 N C 0.669 176.137 175.510 -0.071 0.000 1.059 277 N CA -0.141 52.896 53.050 -0.021 0.000 0.701 277 N CB -1.213 37.249 38.487 -0.041 0.000 0.899 277 N HN 0.686 nan 8.380 nan 0.000 0.548 278 G N -0.949 107.830 108.800 -0.035 0.000 2.322 278 G HA2 -0.419 3.541 3.960 0.000 0.000 0.264 278 G HA3 -0.419 3.541 3.960 0.000 0.000 0.264 278 G C 0.635 175.487 174.900 -0.080 0.000 0.992 278 G CA 0.971 46.043 45.100 -0.047 0.000 0.624 278 G HN 0.431 nan 8.290 nan 0.000 0.543 279 R N 1.365 121.760 120.500 -0.174 0.000 2.822 279 R HA 0.595 4.935 4.340 0.000 0.000 0.277 279 R C 1.061 177.358 176.300 -0.004 0.000 1.102 279 R CA 0.727 56.662 56.100 -0.275 0.000 1.207 279 R CB -0.032 29.721 30.300 -0.911 0.000 1.139 279 R HN 0.694 nan 8.270 nan 0.000 0.557 280 T N -2.425 112.184 114.554 0.091 0.000 2.887 280 T HA 0.727 5.077 4.350 0.000 0.000 0.292 280 T C 0.043 175.014 174.700 0.451 0.000 1.087 280 T CA -0.785 61.465 62.100 0.251 0.000 1.009 280 T CB 1.349 70.310 68.868 0.156 0.000 1.203 280 T HN 0.353 nan 8.240 nan 0.000 0.518 281 I N 1.773 122.553 120.570 0.351 0.000 2.478 281 I HA 0.348 4.518 4.170 0.000 0.000 0.287 281 I C 0.015 176.154 176.117 0.035 0.000 1.042 281 I CA -1.072 60.330 61.300 0.171 0.000 1.067 281 I CB 1.728 39.677 38.000 -0.085 0.000 1.233 281 I HN 0.783 nan 8.210 nan 0.000 0.431 282 L N 6.596 127.778 121.223 -0.068 0.000 3.737 282 L HA -0.309 4.031 4.340 0.000 0.000 0.418 282 L C 1.275 178.234 176.870 0.148 0.000 1.216 282 L CA 0.824 55.636 54.840 -0.047 0.000 0.915 282 L CB -1.481 40.437 42.059 -0.236 0.000 1.834 282 L HN 1.163 nan 8.230 nan 0.000 0.943 283 G N -1.253 107.634 108.800 0.145 0.000 2.245 283 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 283 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 283 G C 0.348 175.359 174.900 0.186 0.000 0.985 283 G CA 0.709 45.900 45.100 0.150 0.000 0.625 283 G HN 0.710 nan 8.290 nan 0.000 0.536 284 S N 0.046 115.910 115.700 0.274 0.000 2.586 284 S HA 0.576 5.046 4.470 0.000 0.000 0.274 284 S C 1.623 176.372 174.600 0.248 0.000 1.281 284 S CA 0.924 59.291 58.200 0.277 0.000 1.035 284 S CB 1.246 64.681 63.200 0.392 0.000 0.962 284 S HN 1.046 nan 8.310 nan 0.000 0.512 285 T N 1.933 116.586 114.554 0.165 0.000 3.086 285 T HA 0.347 4.698 4.350 0.000 0.000 0.250 285 T C 0.234 175.010 174.700 0.127 0.000 1.074 285 T CA -0.030 62.154 62.100 0.140 0.000 0.988 285 T CB -0.260 68.660 68.868 0.086 0.000 0.988 285 T HN 0.379 nan 8.240 nan 0.000 0.530 286 I N 0.900 121.535 120.570 0.108 0.000 2.785 286 I HA 0.458 4.628 4.170 0.000 0.000 0.302 286 I C -0.986 175.100 176.117 -0.052 0.000 1.069 286 I CA -1.771 59.548 61.300 0.032 0.000 1.045 286 I CB 2.290 40.276 38.000 -0.023 0.000 1.236 286 I HN 0.119 nan 8.210 nan 0.000 0.429 287 L N 5.311 126.477 121.223 -0.095 0.000 2.315 287 L HA 0.309 4.650 4.340 0.000 0.000 0.283 287 L C 0.175 176.704 176.870 -0.568 0.000 1.089 287 L CA -0.536 54.151 54.840 -0.254 0.000 0.833 287 L CB 0.116 42.184 42.059 0.015 0.000 1.170 287 L HN 0.456 nan 8.230 nan 0.000 0.442 288 E N 3.328 122.730 120.200 -1.331 0.000 2.344 288 E HA -0.014 4.337 4.350 0.000 0.000 0.270 288 E C 0.069 176.338 176.600 -0.551 0.000 1.021 288 E CA 0.160 55.947 56.400 -1.021 0.000 0.887 288 E CB 1.322 30.060 29.700 -1.604 0.000 0.997 288 E HN 0.567 nan 8.360 nan 0.000 0.429 289 D N 1.818 122.028 120.400 -0.315 0.000 2.540 289 D HA -0.004 4.636 4.640 0.000 0.000 0.229 289 D C -0.016 176.199 176.300 -0.141 0.000 1.250 289 D CA 0.003 53.888 54.000 -0.191 0.000 0.817 289 D CB 0.155 40.822 40.800 -0.222 0.000 1.060 289 D HN 0.309 nan 8.370 nan 0.000 0.508 290 E N 0.116 120.218 120.200 -0.164 0.000 2.609 290 E HA 0.198 4.548 4.350 0.000 0.000 0.208 290 E C -0.871 175.564 176.600 -0.274 0.000 1.013 290 E CA -0.315 55.953 56.400 -0.219 0.000 1.093 290 E CB 0.401 29.922 29.700 -0.298 0.000 1.129 290 E HN 0.157 nan 8.360 nan 0.000 0.450 291 F N 1.179 121.108 119.950 -0.034 0.000 2.460 291 F HA 0.154 4.682 4.527 0.000 0.000 0.341 291 F C 0.899 176.750 175.800 0.085 0.000 1.130 291 F CA -0.867 57.171 58.000 0.064 0.000 0.962 291 F CB 1.578 40.714 39.000 0.227 0.000 1.171 291 F HN -0.154 nan 8.300 nan 0.000 0.436 292 T N 0.706 115.415 114.554 0.259 0.000 2.816 292 T HA 0.293 4.643 4.350 0.000 0.000 0.282 292 T C -2.055 172.788 174.700 0.239 0.000 0.993 292 T CA -1.864 60.364 62.100 0.213 0.000 0.994 292 T CB 1.496 70.486 68.868 0.202 0.000 1.025 292 T HN 0.215 nan 8.240 nan 0.000 0.529 293 P HA -0.024 nan 4.420 nan 0.000 0.218 293 P C 1.095 178.531 177.300 0.226 0.000 1.148 293 P CA 0.612 63.817 63.100 0.174 0.000 0.822 293 P CB -0.109 31.671 31.700 0.133 0.000 0.784 294 F N 0.773 120.784 119.950 0.101 0.000 2.206 294 F HA -0.106 4.421 4.527 0.000 0.000 0.298 294 F C 1.608 177.482 175.800 0.124 0.000 1.090 294 F CA 1.318 59.379 58.000 0.101 0.000 1.323 294 F CB -0.659 38.405 39.000 0.106 0.000 1.028 294 F HN -0.157 nan 8.300 nan 0.000 0.492 295 D N -0.136 120.317 120.400 0.089 0.000 2.144 295 D HA -0.141 4.499 4.640 0.000 0.000 0.199 295 D C 2.559 178.905 176.300 0.078 0.000 0.984 295 D CA 1.423 55.450 54.000 0.046 0.000 0.834 295 D CB -0.495 40.455 40.800 0.251 0.000 0.955 295 D HN 0.212 nan 8.370 nan 0.000 0.465 296 V N 0.791 120.791 119.914 0.143 0.000 2.307 296 V HA -0.199 3.921 4.120 0.000 0.000 0.245 296 V C 2.714 178.823 176.094 0.025 0.000 1.045 296 V CA 1.000 63.371 62.300 0.118 0.000 1.024 296 V CB -0.517 31.350 31.823 0.073 0.000 0.651 296 V HN 0.041 nan 8.190 nan 0.000 0.449 297 V N 0.131 120.032 119.914 -0.021 0.000 2.255 297 V HA -0.321 3.799 4.120 0.000 0.000 0.247 297 V C 2.604 178.620 176.094 -0.130 0.000 1.051 297 V CA 2.629 64.899 62.300 -0.050 0.000 1.018 297 V CB -0.776 31.052 31.823 0.007 0.000 0.641 297 V HN 0.526 nan 8.190 nan 0.000 0.445 298 R N -0.234 120.082 120.500 -0.306 0.000 2.083 298 R HA -0.230 4.110 4.340 0.000 0.000 0.237 298 R C 2.297 178.506 176.300 -0.152 0.000 1.137 298 R CA 2.115 58.018 56.100 -0.328 0.000 0.951 298 R CB -0.214 29.770 30.300 -0.526 0.000 0.851 298 R HN 0.606 nan 8.270 nan 0.000 0.434 299 Q N -1.256 118.495 119.800 -0.082 0.000 2.331 299 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 299 Q C 1.865 177.889 176.000 0.039 0.000 0.944 299 Q CA 0.941 56.732 55.803 -0.021 0.000 0.892 299 Q CB 0.487 29.224 28.738 -0.002 0.000 0.983 299 Q HN 0.443 nan 8.270 nan 0.000 0.482 300 C N -0.915 118.409 119.300 0.039 0.000 2.865 300 C HA 0.172 4.632 4.460 0.000 0.000 0.280 300 C C 1.980 176.970 174.990 -0.001 0.000 1.255 300 C CA -0.093 58.944 59.018 0.032 0.000 1.705 300 C CB 0.130 27.875 27.740 0.009 0.000 2.080 300 C HN 0.296 nan 8.230 nan 0.000 0.591 301 S N 0.154 115.844 115.700 -0.017 0.000 2.554 301 S HA 0.307 4.777 4.470 0.000 0.000 0.226 301 S C 1.818 176.404 174.600 -0.023 0.000 0.980 301 S CA 0.642 58.831 58.200 -0.018 0.000 0.939 301 S CB 0.125 63.316 63.200 -0.015 0.000 0.832 301 S HN 0.732 nan 8.310 nan 0.000 0.486 302 G N 2.432 111.214 108.800 -0.031 0.000 3.191 302 G HA2 -0.417 3.543 3.960 0.000 0.000 0.357 302 G HA3 -0.417 3.543 3.960 0.000 0.000 0.357 302 G C 0.729 175.606 174.900 -0.039 0.000 1.651 302 G CA 1.321 46.400 45.100 -0.036 0.000 1.737 302 G HN 0.469 nan 8.290 nan 0.000 0.865 303 V N 0.000 119.901 119.914 -0.022 0.000 2.409 303 V HA 0.000 4.120 4.120 0.000 0.000 0.244 303 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 303 V CB 0.000 31.823 31.823 0.000 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556