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 1nd0_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.034 0.000 2.045 1 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 1 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 2 V N 1.200 121.102 119.914 -0.020 0.000 2.485 2 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 2 V C 0.311 176.426 176.094 0.034 0.000 1.022 2 V CA -0.069 62.242 62.300 0.019 0.000 1.067 2 V CB 0.763 32.639 31.823 0.089 0.000 0.967 2 V HN 0.261 nan 8.190 nan 0.000 0.479 3 V N 6.999 126.935 119.914 0.037 0.000 2.481 3 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 3 V C 0.193 176.325 176.094 0.065 0.000 1.042 3 V CA -0.708 61.620 62.300 0.046 0.000 0.928 3 V CB 1.690 33.536 31.823 0.038 0.000 0.986 3 V HN 0.703 nan 8.190 nan 0.000 0.462 4 M N 3.431 123.074 119.600 0.072 0.000 2.114 4 M HA 0.382 4.862 4.480 -0.000 0.000 0.332 4 M C -0.240 176.112 176.300 0.087 0.000 1.014 4 M CA -0.228 55.118 55.300 0.077 0.000 0.956 4 M CB 1.023 33.662 32.600 0.066 0.000 1.551 4 M HN 0.560 nan 8.290 nan 0.000 0.427 5 T N 4.032 118.640 114.554 0.092 0.000 2.756 5 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 5 T C 0.148 174.915 174.700 0.112 0.000 0.985 5 T CA -0.522 61.634 62.100 0.093 0.000 0.955 5 T CB 1.066 69.982 68.868 0.081 0.000 0.930 5 T HN 0.481 nan 8.240 nan 0.000 0.451 6 Q N 1.951 121.822 119.800 0.118 0.000 2.235 6 Q HA 0.700 5.040 4.340 -0.000 0.000 0.256 6 Q C -0.372 175.702 176.000 0.124 0.000 0.951 6 Q CA -0.823 55.067 55.803 0.146 0.000 0.890 6 Q CB 1.783 30.618 28.738 0.162 0.000 1.279 6 Q HN 0.802 nan 8.270 nan 0.000 0.444 7 S N 0.688 116.469 115.700 0.134 0.000 2.537 7 S HA 0.646 5.116 4.470 -0.000 0.000 0.270 7 S C -2.865 171.790 174.600 0.092 0.000 1.142 7 S CA -1.310 56.948 58.200 0.097 0.000 0.870 7 S CB 2.036 65.284 63.200 0.080 0.000 1.112 7 S HN 0.343 nan 8.310 nan 0.000 0.466 8 P HA 0.371 nan 4.420 nan 0.000 0.279 8 P C 0.041 177.374 177.300 0.055 0.000 1.282 8 P CA -0.548 62.581 63.100 0.050 0.000 0.788 8 P CB 0.879 32.599 31.700 0.033 0.000 1.139 9 K N -0.895 119.532 120.400 0.045 0.000 2.062 9 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 9 K C 1.213 177.837 176.600 0.039 0.000 1.051 9 K CA 1.498 57.811 56.287 0.043 0.000 0.941 9 K CB -0.306 32.214 32.500 0.034 0.000 0.719 9 K HN 0.679 nan 8.250 nan 0.000 0.440 10 T N -2.288 112.287 114.554 0.036 0.000 2.838 10 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 10 T C -0.993 173.729 174.700 0.037 0.000 1.113 10 T CA -0.920 61.204 62.100 0.039 0.000 1.008 10 T CB 2.006 70.894 68.868 0.033 0.000 1.259 10 T HN 0.091 nan 8.240 nan 0.000 0.520 11 I N 0.503 121.099 120.570 0.045 0.000 2.741 11 I HA 0.508 4.677 4.170 -0.000 0.000 0.288 11 I C -1.595 174.553 176.117 0.051 0.000 1.482 11 I CA -0.379 60.943 61.300 0.036 0.000 1.050 11 I CB 1.970 39.978 38.000 0.014 0.000 1.388 11 I HN 0.900 nan 8.210 nan 0.000 0.428 12 S N 6.040 121.771 115.700 0.051 0.000 2.451 12 S HA 0.877 5.347 4.470 -0.000 0.000 0.301 12 S C -1.291 173.337 174.600 0.047 0.000 1.116 12 S CA -0.314 57.929 58.200 0.072 0.000 1.093 12 S CB 1.383 64.637 63.200 0.090 0.000 1.017 12 S HN 0.439 nan 8.310 nan 0.000 0.482 13 V N 3.880 123.820 119.914 0.044 0.000 2.808 13 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 13 V C 0.021 176.118 176.094 0.005 0.000 1.099 13 V CA -0.885 61.423 62.300 0.014 0.000 0.920 13 V CB 2.253 34.071 31.823 -0.009 0.000 1.014 13 V HN 0.920 nan 8.190 nan 0.000 0.425 14 T N 4.709 119.259 114.554 -0.007 0.000 2.913 14 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 14 T C 0.265 174.945 174.700 -0.034 0.000 1.029 14 T CA -0.004 62.083 62.100 -0.023 0.000 1.104 14 T CB 0.459 69.316 68.868 -0.018 0.000 0.964 14 T HN 0.398 nan 8.240 nan 0.000 0.532 15 I N 2.206 122.749 120.570 -0.046 0.000 2.618 15 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 15 I C 1.500 177.592 176.117 -0.042 0.000 1.146 15 I CA 0.669 61.942 61.300 -0.045 0.000 1.425 15 I CB 0.329 38.298 38.000 -0.051 0.000 1.383 15 I HN 0.997 nan 8.210 nan 0.000 0.562 16 G N 3.902 112.674 108.800 -0.046 0.000 2.157 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.239 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.239 16 G C 0.086 174.957 174.900 -0.049 0.000 0.982 16 G CA -0.487 44.585 45.100 -0.046 0.000 0.650 16 G HN 0.533 nan 8.290 nan 0.000 0.527 17 Q N 0.314 120.083 119.800 -0.051 0.000 2.248 17 Q HA 0.573 4.913 4.340 -0.000 0.000 0.263 17 Q C -2.426 173.532 176.000 -0.070 0.000 1.007 17 Q CA -1.682 54.090 55.803 -0.052 0.000 0.877 17 Q CB 2.715 31.429 28.738 -0.040 0.000 1.315 17 Q HN 0.327 nan 8.270 nan 0.000 0.454 18 P HA 0.493 nan 4.420 nan 0.000 0.281 18 P C -1.489 175.756 177.300 -0.091 0.000 1.264 18 P CA -0.324 62.721 63.100 -0.092 0.000 0.824 18 P CB 1.417 33.068 31.700 -0.081 0.000 1.092 19 A N 0.547 123.295 122.820 -0.119 0.000 2.527 19 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 19 A C -0.946 176.552 177.584 -0.144 0.000 1.117 19 A CA -0.646 51.317 52.037 -0.123 0.000 0.723 19 A CB 1.449 20.362 19.000 -0.145 0.000 1.313 19 A HN 0.516 nan 8.150 nan 0.000 0.411 20 S N 0.316 115.935 115.700 -0.135 0.000 2.626 20 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 20 S C -0.956 173.574 174.600 -0.117 0.000 1.175 20 S CA -0.533 57.584 58.200 -0.138 0.000 0.982 20 S CB 0.113 63.258 63.200 -0.090 0.000 1.093 20 S HN 1.378 nan 8.310 nan 0.000 0.472 21 I N 1.535 122.011 120.570 -0.158 0.000 2.797 21 I HA 0.846 5.016 4.170 -0.000 0.000 0.307 21 I C -0.181 175.980 176.117 0.073 0.000 1.033 21 I CA -0.824 60.444 61.300 -0.054 0.000 1.071 21 I CB 2.025 39.986 38.000 -0.066 0.000 1.255 21 I HN 0.542 nan 8.210 nan 0.000 0.445 22 S N 3.101 118.922 115.700 0.201 0.000 2.537 22 S HA 0.687 5.157 4.470 -0.000 0.000 0.301 22 S C -1.006 173.842 174.600 0.414 0.000 1.092 22 S CA -0.465 57.915 58.200 0.300 0.000 1.048 22 S CB 1.614 64.917 63.200 0.171 0.000 1.053 22 S HN 0.931 nan 8.310 nan 0.000 0.501 23 c N 5.087 123.949 118.600 0.436 0.000 2.505 23 c HA 0.666 5.236 4.570 -0.000 0.000 0.342 23 c C -1.282 172.977 174.090 0.282 0.000 1.121 23 c CA -0.582 55.916 56.329 0.281 0.000 1.306 23 c CB -0.069 42.465 42.510 0.040 0.000 1.897 23 c HN 0.986 nan 8.230 nan 0.000 0.446 24 K N 4.108 124.628 120.400 0.200 0.000 2.323 24 K HA 0.594 4.914 4.320 -0.000 0.000 0.259 24 K C -0.270 176.430 176.600 0.166 0.000 0.947 24 K CA -0.070 56.329 56.287 0.186 0.000 0.819 24 K CB 2.080 34.654 32.500 0.123 0.000 1.109 24 K HN 0.820 nan 8.250 nan 0.000 0.429 25 S N 0.034 115.856 115.700 0.202 0.000 2.525 25 S HA 0.115 4.584 4.470 -0.000 0.000 0.290 25 S C 0.967 175.640 174.600 0.123 0.000 1.152 25 S CA -0.744 57.552 58.200 0.161 0.000 1.072 25 S CB 1.623 64.944 63.200 0.201 0.000 1.027 25 S HN 0.610 nan 8.310 nan 0.000 0.500 26 S N 1.132 116.884 115.700 0.087 0.000 2.603 26 S HA -0.014 4.456 4.470 -0.000 0.000 0.229 26 S C 1.153 175.779 174.600 0.045 0.000 0.972 26 S CA 0.568 58.801 58.200 0.056 0.000 0.935 26 S CB -0.686 62.535 63.200 0.034 0.000 0.769 26 S HN 1.185 nan 8.310 nan 0.000 0.536 27 S N -0.308 115.417 115.700 0.042 0.000 2.661 27 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 27 S C 0.517 175.127 174.600 0.017 0.000 1.075 27 S CA -0.530 57.689 58.200 0.031 0.000 1.251 27 S CB -0.754 62.469 63.200 0.038 0.000 1.167 27 S HN 0.497 nan 8.310 nan 0.000 0.648 28 N N 1.501 120.208 118.700 0.012 0.000 2.251 28 N HA 0.355 5.095 4.740 -0.000 0.000 0.217 28 N C 1.005 176.491 175.510 -0.039 0.000 1.124 28 N CA 0.243 53.291 53.050 -0.004 0.000 0.843 28 N CB 0.565 39.061 38.487 0.016 0.000 1.024 28 N HN 0.599 nan 8.380 nan 0.000 0.501 29 G N 1.311 110.085 108.800 -0.044 0.000 2.184 29 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 29 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 29 G C 0.093 174.921 174.900 -0.120 0.000 0.975 29 G CA 0.376 45.438 45.100 -0.063 0.000 0.642 29 G HN 0.284 nan 8.290 nan 0.000 0.536 30 K N 0.344 120.629 120.400 -0.191 0.000 2.098 30 K HA 0.581 4.901 4.320 -0.000 0.000 0.258 30 K C -0.446 175.909 176.600 -0.408 0.000 0.973 30 K CA -0.165 55.895 56.287 -0.379 0.000 0.898 30 K CB 1.206 33.323 32.500 -0.638 0.000 1.057 30 K HN 0.055 nan 8.250 nan 0.000 0.447 31 T N 2.732 117.024 114.554 -0.436 0.000 3.060 31 T HA 0.273 4.623 4.350 -0.000 0.000 0.367 31 T C -0.658 173.814 174.700 -0.381 0.000 1.229 31 T CA -0.587 61.341 62.100 -0.286 0.000 1.104 31 T CB -0.236 68.586 68.868 -0.077 0.000 1.083 31 T HN 0.248 nan 8.240 nan 0.000 0.524 32 F N 4.103 123.933 119.950 -0.200 0.000 2.662 32 F HA 0.282 4.809 4.527 -0.000 0.000 0.343 32 F C 0.384 175.974 175.800 -0.351 0.000 1.302 32 F CA -0.687 57.151 58.000 -0.270 0.000 1.142 32 F CB 0.067 38.877 39.000 -0.317 0.000 1.524 32 F HN 0.238 nan 8.300 nan 0.000 0.668 33 L N 4.064 125.150 121.223 -0.228 0.000 2.406 33 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 33 L C -1.464 175.258 176.870 -0.248 0.000 0.980 33 L CA -0.341 54.272 54.840 -0.378 0.000 0.831 33 L CB 1.329 42.960 42.059 -0.713 0.000 1.253 33 L HN 0.299 nan 8.230 nan 0.000 0.406 34 N N 3.857 122.420 118.700 -0.227 0.000 2.335 34 N HA 0.534 5.274 4.740 -0.000 0.000 0.304 34 N C -1.606 173.881 175.510 -0.038 0.000 1.135 34 N CA -0.118 52.915 53.050 -0.028 0.000 0.817 34 N CB 1.573 40.084 38.487 0.040 0.000 1.294 34 N HN 0.469 nan 8.380 nan 0.000 0.497 35 W N 1.228 122.621 121.300 0.154 0.000 2.573 35 W HA 0.656 5.316 4.660 -0.000 0.000 0.326 35 W C -0.503 176.131 176.519 0.192 0.000 1.049 35 W CA -0.503 56.961 57.345 0.199 0.000 1.220 35 W CB 1.103 30.676 29.460 0.188 0.000 1.373 35 W HN 0.091 nan 8.180 nan 0.000 0.507 36 L N 4.008 125.520 121.223 0.481 0.000 2.371 36 L HA 0.659 4.999 4.340 -0.000 0.000 0.262 36 L C -1.160 175.806 176.870 0.160 0.000 1.006 36 L CA -1.448 53.571 54.840 0.298 0.000 0.818 36 L CB 1.763 44.015 42.059 0.321 0.000 1.354 36 L HN 0.190 nan 8.230 nan 0.000 0.415 37 L N 1.996 123.176 121.223 -0.072 0.000 2.356 37 L HA 0.461 4.801 4.340 -0.000 0.000 0.277 37 L C -0.731 176.031 176.870 -0.180 0.000 0.996 37 L CA 0.078 54.679 54.840 -0.397 0.000 0.822 37 L CB 1.771 43.478 42.059 -0.586 0.000 1.256 37 L HN 0.675 nan 8.230 nan 0.000 0.413 38 Q N 5.166 124.881 119.800 -0.142 0.000 2.462 38 Q HA 0.449 4.789 4.340 -0.000 0.000 0.247 38 Q C -0.731 175.228 176.000 -0.068 0.000 1.044 38 Q CA -0.587 55.198 55.803 -0.029 0.000 0.803 38 Q CB 0.727 29.537 28.738 0.120 0.000 1.190 38 Q HN 0.690 nan 8.270 nan 0.000 0.507 39 R N 3.173 123.632 120.500 -0.067 0.000 2.679 39 R HA 0.233 4.573 4.340 -0.000 0.000 0.269 39 R C -2.278 174.009 176.300 -0.021 0.000 1.076 39 R CA -1.635 54.437 56.100 -0.047 0.000 1.160 39 R CB -0.147 30.131 30.300 -0.036 0.000 1.054 39 R HN 0.478 nan 8.270 nan 0.000 0.507 40 P HA -0.048 nan 4.420 nan 0.000 0.262 40 P C 0.469 177.766 177.300 -0.005 0.000 1.199 40 P CA 1.143 64.241 63.100 -0.003 0.000 0.763 40 P CB 0.441 32.136 31.700 -0.007 0.000 0.790 41 G N 2.008 110.808 108.800 0.001 0.000 2.205 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 41 G C 0.174 175.069 174.900 -0.009 0.000 0.980 41 G CA -0.118 44.981 45.100 -0.003 0.000 0.632 41 G HN 0.564 nan 8.290 nan 0.000 0.533 42 Q N 0.017 119.810 119.800 -0.011 0.000 2.286 42 Q HA 0.676 5.016 4.340 -0.000 0.000 0.250 42 Q C 0.448 176.437 176.000 -0.018 0.000 1.021 42 Q CA -0.142 55.652 55.803 -0.015 0.000 0.930 42 Q CB 1.474 30.201 28.738 -0.018 0.000 1.266 42 Q HN 0.597 nan 8.270 nan 0.000 0.491 43 S N -0.438 115.249 115.700 -0.021 0.000 2.687 43 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 43 S C -2.577 172.011 174.600 -0.020 0.000 1.170 43 S CA -1.509 56.672 58.200 -0.030 0.000 1.008 43 S CB 0.902 64.082 63.200 -0.033 0.000 1.026 43 S HN 0.224 nan 8.310 nan 0.000 0.541 44 P HA 0.217 nan 4.420 nan 0.000 0.265 44 P C -0.738 176.575 177.300 0.022 0.000 1.193 44 P CA 0.037 63.146 63.100 0.016 0.000 0.765 44 P CB 0.277 31.973 31.700 -0.007 0.000 0.823 45 K N 2.259 122.670 120.400 0.018 0.000 2.385 45 K HA 0.394 4.714 4.320 -0.000 0.000 0.248 45 K C 0.144 176.758 176.600 0.024 0.000 0.955 45 K CA -1.089 55.204 56.287 0.010 0.000 0.816 45 K CB 2.183 34.667 32.500 -0.025 0.000 1.250 45 K HN 0.438 nan 8.250 nan 0.000 0.434 46 R N 1.747 122.266 120.500 0.031 0.000 2.694 46 R HA 0.177 4.517 4.340 -0.000 0.000 0.268 46 R C 0.032 176.328 176.300 -0.007 0.000 1.061 46 R CA -0.067 56.062 56.100 0.047 0.000 1.133 46 R CB 0.315 30.634 30.300 0.032 0.000 1.020 46 R HN 0.617 nan 8.270 nan 0.000 0.475 47 L N 0.387 121.639 121.223 0.048 0.000 2.511 47 L HA 0.378 4.718 4.340 -0.000 0.000 0.173 47 L C -0.093 176.859 176.870 0.137 0.000 1.160 47 L CA -0.344 54.485 54.840 -0.018 0.000 0.964 47 L CB 0.454 42.466 42.059 -0.078 0.000 1.892 47 L HN 0.537 nan 8.230 nan 0.000 0.497 48 I N 0.356 121.085 120.570 0.265 0.000 2.608 48 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 48 I C -1.137 175.202 176.117 0.369 0.000 1.049 48 I CA -0.603 60.898 61.300 0.337 0.000 1.063 48 I CB 1.715 39.961 38.000 0.411 0.000 1.248 48 I HN 0.075 nan 8.210 nan 0.000 0.424 49 Y N 3.596 123.957 120.300 0.101 0.000 2.605 49 Y HA 0.710 5.260 4.550 -0.000 0.000 0.343 49 Y C 0.266 176.172 175.900 0.010 0.000 1.036 49 Y CA -1.868 56.255 58.100 0.037 0.000 1.065 49 Y CB 1.198 39.666 38.460 0.015 0.000 1.288 49 Y HN 0.451 nan 8.280 nan 0.000 0.481 50 L N 2.319 123.454 121.223 -0.147 0.000 3.843 50 L HA -0.326 4.014 4.340 -0.000 0.000 0.411 50 L C 1.332 178.078 176.870 -0.206 0.000 1.205 50 L CA 1.100 55.752 54.840 -0.314 0.000 0.945 50 L CB -1.564 40.165 42.059 -0.550 0.000 1.929 50 L HN 1.496 nan 8.230 nan 0.000 0.934 51 G N -0.714 108.028 108.800 -0.098 0.000 2.746 51 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.236 51 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.236 51 G C 0.636 175.639 174.900 0.172 0.000 1.172 51 G CA 1.372 46.496 45.100 0.040 0.000 0.736 51 G HN 0.977 nan 8.290 nan 0.000 0.519 52 T N -2.800 111.780 114.554 0.044 0.000 3.332 52 T HA 0.549 4.899 4.350 -0.000 0.000 0.304 52 T C 0.160 174.846 174.700 -0.023 0.000 0.971 52 T CA 0.094 62.228 62.100 0.057 0.000 0.954 52 T CB 0.706 69.602 68.868 0.047 0.000 1.175 52 T HN 0.332 nan 8.240 nan 0.000 0.519 53 K N 1.785 122.106 120.400 -0.131 0.000 2.235 53 K HA 0.440 4.760 4.320 -0.000 0.000 0.266 53 K C -0.673 175.975 176.600 0.079 0.000 0.980 53 K CA -0.944 55.232 56.287 -0.186 0.000 0.849 53 K CB 2.461 34.530 32.500 -0.717 0.000 1.098 53 K HN 0.190 nan 8.250 nan 0.000 0.445 54 L N 3.546 124.861 121.223 0.154 0.000 2.534 54 L HA 0.002 4.342 4.340 -0.000 0.000 0.271 54 L C 0.423 177.490 176.870 0.328 0.000 1.178 54 L CA 0.697 55.667 54.840 0.217 0.000 0.907 54 L CB -0.086 42.068 42.059 0.158 0.000 1.164 54 L HN 0.489 nan 8.230 nan 0.000 0.482 55 D N 2.195 122.767 120.400 0.286 0.000 2.377 55 D HA -0.002 4.638 4.640 -0.000 0.000 0.245 55 D C -0.317 176.007 176.300 0.040 0.000 1.196 55 D CA -0.086 53.998 54.000 0.140 0.000 0.962 55 D CB 1.398 42.237 40.800 0.064 0.000 1.127 55 D HN 0.602 nan 8.370 nan 0.000 0.471 56 S N -0.120 115.540 115.700 -0.066 0.000 2.673 56 S HA 0.188 4.658 4.470 -0.000 0.000 0.308 56 S C 1.153 175.750 174.600 -0.005 0.000 1.246 56 S CA 0.823 58.998 58.200 -0.042 0.000 1.077 56 S CB -0.570 62.580 63.200 -0.084 0.000 0.814 56 S HN 0.664 nan 8.310 nan 0.000 0.503 57 G N 3.238 112.048 108.800 0.017 0.000 2.187 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 57 G C 0.119 175.046 174.900 0.044 0.000 1.000 57 G CA 0.295 45.411 45.100 0.027 0.000 0.718 57 G HN 1.049 nan 8.290 nan 0.000 0.519 58 V N 1.053 121.003 119.914 0.060 0.000 2.509 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.284 58 V C -1.342 174.848 176.094 0.160 0.000 1.047 58 V CA -1.609 60.743 62.300 0.087 0.000 0.952 58 V CB 1.428 33.288 31.823 0.062 0.000 0.988 58 V HN 0.123 nan 8.190 nan 0.000 0.469 59 P HA 0.083 nan 4.420 nan 0.000 0.264 59 P C 0.144 177.591 177.300 0.244 0.000 1.193 59 P CA -0.128 63.107 63.100 0.225 0.000 0.763 59 P CB 0.334 32.187 31.700 0.255 0.000 0.810 60 D N 2.565 123.043 120.400 0.129 0.000 2.354 60 D HA -0.197 4.443 4.640 -0.000 0.000 0.216 60 D C 1.146 177.471 176.300 0.041 0.000 0.970 60 D CA 0.989 55.045 54.000 0.094 0.000 0.905 60 D CB -0.452 40.379 40.800 0.051 0.000 0.903 60 D HN 0.351 nan 8.370 nan 0.000 0.508 61 R N -0.648 119.834 120.500 -0.030 0.000 2.193 61 R HA -0.000 4.340 4.340 -0.000 0.000 0.229 61 R C -0.018 176.079 176.300 -0.339 0.000 1.110 61 R CA 0.398 56.366 56.100 -0.219 0.000 0.988 61 R CB -0.315 29.776 30.300 -0.348 0.000 0.871 61 R HN 0.232 nan 8.270 nan 0.000 0.458 62 F N 0.238 120.189 119.950 0.002 0.000 2.394 62 F HA 0.251 4.778 4.527 -0.000 0.000 0.340 62 F C 0.365 176.151 175.800 -0.024 0.000 1.105 62 F CA -0.078 57.914 58.000 -0.014 0.000 1.124 62 F CB 1.822 40.842 39.000 0.032 0.000 1.145 62 F HN -0.293 nan 8.300 nan 0.000 0.505 63 T N 1.839 116.447 114.554 0.090 0.000 3.071 63 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 63 T C -0.154 174.532 174.700 -0.024 0.000 1.042 63 T CA -0.934 61.188 62.100 0.036 0.000 1.028 63 T CB 1.531 70.396 68.868 -0.005 0.000 1.068 63 T HN 0.837 nan 8.240 nan 0.000 0.451 64 G N 1.524 110.338 108.800 0.022 0.000 2.410 64 G HA2 0.754 4.713 3.960 -0.000 0.000 0.330 64 G HA3 0.754 4.713 3.960 -0.000 0.000 0.330 64 G C -0.529 174.434 174.900 0.105 0.000 1.142 64 G CA -0.579 44.545 45.100 0.040 0.000 0.902 64 G HN 0.976 nan 8.290 nan 0.000 0.491 65 S N -0.898 114.902 115.700 0.165 0.000 2.643 65 S HA 0.923 5.393 4.470 -0.000 0.000 0.270 65 S C -0.084 174.616 174.600 0.167 0.000 1.166 65 S CA 0.063 58.342 58.200 0.132 0.000 0.815 65 S CB 1.442 64.671 63.200 0.048 0.000 1.139 65 S HN 2.635 nan 8.310 nan 0.000 0.472 66 G N -0.033 108.792 108.800 0.041 0.000 2.555 66 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 66 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 66 G C -0.472 174.285 174.900 -0.239 0.000 1.275 66 G CA 0.124 45.143 45.100 -0.135 0.000 0.871 66 G HN 2.379 nan 8.290 nan 0.000 0.603 67 S N -1.261 114.155 115.700 -0.474 0.000 2.643 67 S HA 0.990 5.460 4.470 -0.000 0.000 0.270 67 S C 1.188 175.536 174.600 -0.419 0.000 1.166 67 S CA 0.661 58.654 58.200 -0.345 0.000 0.815 67 S CB 1.282 64.420 63.200 -0.103 0.000 1.139 67 S HN 3.064 nan 8.310 nan 0.000 0.472 68 G N 1.283 110.002 108.800 -0.136 0.000 3.274 68 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.313 68 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.313 68 G C 0.854 175.764 174.900 0.016 0.000 1.295 68 G CA 1.694 46.765 45.100 -0.048 0.000 1.004 68 G HN 2.259 nan 8.290 nan 0.000 0.614 69 T N -2.397 112.101 114.554 -0.092 0.000 3.041 69 T HA 0.458 4.808 4.350 -0.000 0.000 0.276 69 T C -0.116 174.568 174.700 -0.026 0.000 0.948 69 T CA 1.046 63.191 62.100 0.076 0.000 0.885 69 T CB 0.800 69.717 68.868 0.082 0.000 1.175 69 T HN 0.413 nan 8.240 nan 0.000 0.529 70 D N 1.188 121.379 120.400 -0.349 0.000 2.349 70 D HA 0.617 5.257 4.640 -0.000 0.000 0.232 70 D C -1.280 174.695 176.300 -0.542 0.000 1.071 70 D CA -0.204 53.648 54.000 -0.246 0.000 0.832 70 D CB 0.847 41.565 40.800 -0.137 0.000 1.086 70 D HN 0.257 nan 8.370 nan 0.000 0.504 71 F N 0.621 120.675 119.950 0.173 0.000 2.551 71 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 71 F C 0.498 176.547 175.800 0.415 0.000 1.089 71 F CA -0.706 57.464 58.000 0.283 0.000 0.915 71 F CB 2.296 41.472 39.000 0.292 0.000 1.186 71 F HN -0.032 nan 8.300 nan 0.000 0.456 72 T N 3.516 118.355 114.554 0.475 0.000 2.861 72 T HA 0.581 4.931 4.350 -0.000 0.000 0.287 72 T C -1.596 173.036 174.700 -0.114 0.000 1.003 72 T CA -0.506 61.721 62.100 0.212 0.000 0.977 72 T CB 1.809 70.717 68.868 0.067 0.000 0.996 72 T HN 0.410 nan 8.240 nan 0.000 0.448 73 L N 3.154 124.025 121.223 -0.587 0.000 2.329 73 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 73 L C -0.771 175.835 176.870 -0.439 0.000 1.014 73 L CA -0.192 54.116 54.840 -0.888 0.000 0.814 73 L CB 1.023 42.080 42.059 -1.669 0.000 1.257 73 L HN 0.510 nan 8.230 nan 0.000 0.424 74 K N 5.339 125.571 120.400 -0.280 0.000 2.435 74 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 74 K C -1.467 175.018 176.600 -0.192 0.000 0.954 74 K CA -0.654 55.512 56.287 -0.201 0.000 0.820 74 K CB 2.454 34.871 32.500 -0.138 0.000 1.292 74 K HN 0.511 nan 8.250 nan 0.000 0.436 75 I N 1.990 122.423 120.570 -0.229 0.000 2.439 75 I HA 0.047 4.217 4.170 -0.000 0.000 0.285 75 I C 1.263 177.234 176.117 -0.243 0.000 1.021 75 I CA -0.378 60.722 61.300 -0.333 0.000 1.091 75 I CB 1.973 39.759 38.000 -0.356 0.000 1.242 75 I HN 0.779 nan 8.210 nan 0.000 0.439 76 S N 6.059 121.620 115.700 -0.232 0.000 2.353 76 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 76 S C 0.809 175.324 174.600 -0.141 0.000 1.035 76 S CA 0.830 58.937 58.200 -0.155 0.000 1.025 76 S CB -0.176 62.947 63.200 -0.129 0.000 0.902 76 S HN 0.785 nan 8.310 nan 0.000 0.440 77 R N 0.336 120.737 120.500 -0.165 0.000 2.605 77 R HA 0.596 4.936 4.340 -0.000 0.000 0.291 77 R C -1.562 174.658 176.300 -0.135 0.000 1.226 77 R CA -0.720 55.305 56.100 -0.125 0.000 0.981 77 R CB 0.829 31.075 30.300 -0.090 0.000 1.215 77 R HN 0.053 nan 8.270 nan 0.000 0.428 78 V N 2.639 122.482 119.914 -0.118 0.000 2.814 78 V HA -0.055 4.065 4.120 -0.000 0.000 0.307 78 V C 0.625 176.684 176.094 -0.057 0.000 1.089 78 V CA 0.693 62.940 62.300 -0.089 0.000 1.212 78 V CB 0.355 32.144 31.823 -0.057 0.000 0.912 78 V HN 0.751 nan 8.190 nan 0.000 0.497 79 E N 1.972 122.153 120.200 -0.031 0.000 2.320 79 E HA 0.610 4.960 4.350 -0.000 0.000 0.264 79 E C 0.929 177.533 176.600 0.006 0.000 0.923 79 E CA -0.345 56.047 56.400 -0.014 0.000 0.796 79 E CB 1.893 31.590 29.700 -0.004 0.000 1.262 79 E HN 0.613 nan 8.360 nan 0.000 0.428 80 A N 1.387 124.203 122.820 -0.006 0.000 1.917 80 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 80 A C 1.473 179.063 177.584 0.011 0.000 1.182 80 A CA 1.842 53.872 52.037 -0.011 0.000 0.633 80 A CB -0.521 18.462 19.000 -0.028 0.000 0.819 80 A HN 0.600 nan 8.150 nan 0.000 0.448 81 E N 0.546 120.763 120.200 0.028 0.000 2.512 81 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 81 E C 0.436 177.091 176.600 0.091 0.000 1.083 81 E CA 0.548 56.974 56.400 0.043 0.000 0.873 81 E CB -0.035 29.690 29.700 0.043 0.000 0.897 81 E HN 0.532 nan 8.360 nan 0.000 0.514 82 D N 0.164 120.641 120.400 0.129 0.000 2.349 82 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 82 D C 0.374 176.817 176.300 0.238 0.000 1.016 82 D CA 0.044 54.191 54.000 0.244 0.000 0.870 82 D CB -0.010 40.948 40.800 0.264 0.000 0.917 82 D HN 0.224 nan 8.370 nan 0.000 0.524 83 L N -0.781 120.520 121.223 0.130 0.000 2.439 83 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 83 L C 0.710 177.617 176.870 0.062 0.000 1.179 83 L CA 0.155 55.064 54.840 0.114 0.000 0.828 83 L CB 0.770 42.859 42.059 0.051 0.000 1.106 83 L HN 0.034 nan 8.230 nan 0.000 0.467 84 G N 1.131 109.973 108.800 0.070 0.000 2.340 84 G HA2 0.301 4.261 3.960 -0.000 0.000 0.282 84 G HA3 0.301 4.261 3.960 -0.000 0.000 0.282 84 G C -1.623 173.271 174.900 -0.009 0.000 1.312 84 G CA -0.457 44.637 45.100 -0.011 0.000 0.942 84 G HN 0.732 nan 8.290 nan 0.000 0.495 85 V N 0.763 120.614 119.914 -0.105 0.000 2.398 85 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 85 V C -0.780 175.121 176.094 -0.321 0.000 1.026 85 V CA -0.669 61.529 62.300 -0.169 0.000 0.868 85 V CB 0.987 32.643 31.823 -0.279 0.000 0.982 85 V HN 0.566 nan 8.190 nan 0.000 0.443 86 Y N 4.065 124.251 120.300 -0.191 0.000 2.308 86 Y HA 0.630 5.180 4.550 -0.000 0.000 0.329 86 Y C -0.299 175.530 175.900 -0.118 0.000 1.111 86 Y CA -0.405 57.686 58.100 -0.015 0.000 1.179 86 Y CB 1.105 39.666 38.460 0.169 0.000 1.201 86 Y HN 0.526 nan 8.280 nan 0.000 0.483 87 Y N 0.990 121.514 120.300 0.374 0.000 2.536 87 Y HA 0.579 5.128 4.550 -0.000 0.000 0.347 87 Y C -0.216 175.800 175.900 0.194 0.000 1.000 87 Y CA -1.556 56.704 58.100 0.266 0.000 1.051 87 Y CB 1.576 40.162 38.460 0.210 0.000 1.259 87 Y HN 0.721 nan 8.280 nan 0.000 0.468 88 c N -0.025 118.652 118.600 0.128 0.000 2.435 88 c HA 0.790 5.360 4.570 -0.000 0.000 0.333 88 c C -1.298 172.782 174.090 -0.015 0.000 1.202 88 c CA -0.878 55.260 56.329 -0.319 0.000 1.830 88 c CB 0.925 42.881 42.510 -0.923 0.000 2.326 88 c HN 0.890 nan 8.230 nan 0.000 0.507 89 W N 4.218 125.303 121.300 -0.359 0.000 2.900 89 W HA 0.586 5.246 4.660 -0.000 0.000 0.336 89 W C -1.226 175.048 176.519 -0.408 0.000 1.064 89 W CA -0.803 56.249 57.345 -0.488 0.000 1.237 89 W CB 1.553 30.629 29.460 -0.641 0.000 1.391 89 W HN 0.951 nan 8.180 nan 0.000 0.468 90 Q N 3.285 123.015 119.800 -0.116 0.000 2.293 90 Q HA 0.733 5.073 4.340 -0.000 0.000 0.261 90 Q C 0.071 175.909 176.000 -0.271 0.000 0.960 90 Q CA -0.518 55.151 55.803 -0.223 0.000 0.882 90 Q CB 1.996 30.675 28.738 -0.097 0.000 1.275 90 Q HN 0.632 nan 8.270 nan 0.000 0.445 91 G N 1.393 109.971 108.800 -0.370 0.000 3.993 91 G HA2 0.165 4.125 3.960 -0.000 0.000 0.294 91 G HA3 0.165 4.125 3.960 -0.000 0.000 0.294 91 G C 0.090 174.807 174.900 -0.304 0.000 1.043 91 G CA -0.131 44.619 45.100 -0.584 0.000 0.839 91 G HN 0.653 nan 8.290 nan 0.000 0.516 92 T N -0.107 114.420 114.554 -0.046 0.000 3.033 92 T HA 0.126 4.476 4.350 -0.000 0.000 0.248 92 T C 0.349 174.937 174.700 -0.186 0.000 1.040 92 T CA 0.558 62.592 62.100 -0.111 0.000 1.133 92 T CB 0.115 68.802 68.868 -0.301 0.000 0.895 92 T HN 0.259 nan 8.240 nan 0.000 0.465 93 H N 0.284 119.506 119.070 0.254 0.000 2.587 93 H HA 0.346 4.902 4.556 -0.000 0.000 0.325 93 H C -1.128 174.213 175.328 0.022 0.000 1.012 93 H CA -1.577 54.572 56.048 0.168 0.000 1.213 93 H CB 0.610 30.422 29.762 0.084 0.000 1.431 93 H HN 0.161 nan 8.280 nan 0.000 0.492 94 F N 6.581 126.462 119.950 -0.115 0.000 2.495 94 F HA 0.260 4.787 4.527 -0.000 0.000 0.365 94 F C -1.853 173.787 175.800 -0.267 0.000 1.090 94 F CA -1.532 56.145 58.000 -0.540 0.000 1.235 94 F CB 0.751 39.544 39.000 -0.345 0.000 1.119 94 F HN 0.323 nan 8.300 nan 0.000 0.562 95 P HA 0.147 nan 4.420 nan 0.000 0.284 95 P C -1.595 175.327 177.300 -0.631 0.000 1.253 95 P CA -0.253 62.106 63.100 -1.235 0.000 0.800 95 P CB 0.556 31.671 31.700 -0.976 0.000 0.961 96 Y N 0.759 121.040 120.300 -0.032 0.000 2.526 96 Y HA 0.316 4.866 4.550 -0.000 0.000 0.330 96 Y C 1.562 177.533 175.900 0.119 0.000 1.156 96 Y CA 0.056 58.203 58.100 0.079 0.000 1.419 96 Y CB -0.126 38.419 38.460 0.142 0.000 1.250 96 Y HN 0.331 nan 8.280 nan 0.000 0.540 97 T N 0.166 114.844 114.554 0.206 0.000 2.907 97 T HA 0.759 5.109 4.350 -0.000 0.000 0.292 97 T C -0.862 173.857 174.700 0.031 0.000 1.043 97 T CA -0.971 61.200 62.100 0.119 0.000 1.003 97 T CB 1.289 70.207 68.868 0.083 0.000 1.084 97 T HN 0.218 nan 8.240 nan 0.000 0.483 98 F N 0.351 120.289 119.950 -0.020 0.000 2.450 98 F HA 0.715 5.242 4.527 -0.000 0.000 0.328 98 F C 1.334 177.148 175.800 0.022 0.000 1.068 98 F CA -0.475 57.494 58.000 -0.052 0.000 1.007 98 F CB 1.021 39.862 39.000 -0.265 0.000 1.251 98 F HN 0.987 nan 8.300 nan 0.000 0.492 99 G N -0.286 108.679 108.800 0.275 0.000 2.588 99 G HA2 0.396 4.356 3.960 -0.000 0.000 0.281 99 G HA3 0.396 4.356 3.960 -0.000 0.000 0.281 99 G C 0.917 175.978 174.900 0.268 0.000 1.236 99 G CA -0.305 44.919 45.100 0.207 0.000 0.969 99 G HN 0.905 nan 8.290 nan 0.000 0.504 100 G N -1.587 107.332 108.800 0.199 0.000 2.744 100 G HA2 0.472 4.432 3.960 -0.000 0.000 0.211 100 G HA3 0.472 4.432 3.960 -0.000 0.000 0.211 100 G C 0.981 176.001 174.900 0.199 0.000 1.143 100 G CA 0.961 46.173 45.100 0.187 0.000 0.788 100 G HN 1.953 nan 8.290 nan 0.000 0.534 101 G N -1.643 107.257 108.800 0.165 0.000 2.705 101 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 101 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 101 G C -0.566 174.311 174.900 -0.039 0.000 1.285 101 G CA -0.333 44.681 45.100 -0.144 0.000 0.800 101 G HN 0.649 nan 8.290 nan 0.000 0.611 102 T N 1.634 116.172 114.554 -0.028 0.000 2.879 102 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 102 T C 0.054 174.804 174.700 0.083 0.000 0.993 102 T CA -0.623 61.516 62.100 0.063 0.000 0.975 102 T CB 1.694 70.636 68.868 0.125 0.000 0.981 102 T HN 0.718 nan 8.240 nan 0.000 0.439 103 K N 3.337 123.776 120.400 0.064 0.000 2.248 103 K HA 0.495 4.815 4.320 -0.000 0.000 0.281 103 K C -0.812 175.857 176.600 0.115 0.000 1.054 103 K CA -0.819 55.522 56.287 0.089 0.000 0.903 103 K CB 0.501 33.035 32.500 0.057 0.000 1.077 103 K HN 0.324 nan 8.250 nan 0.000 0.474 104 L N 4.723 126.051 121.223 0.175 0.000 2.265 104 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 104 L C -0.910 176.043 176.870 0.139 0.000 1.033 104 L CA 0.163 55.092 54.840 0.148 0.000 0.814 104 L CB 1.065 43.243 42.059 0.197 0.000 1.203 104 L HN 0.631 nan 8.230 nan 0.000 0.423 105 E N 5.807 126.081 120.200 0.123 0.000 2.191 105 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 105 E C -0.684 175.996 176.600 0.133 0.000 0.972 105 E CA -0.915 55.579 56.400 0.157 0.000 0.804 105 E CB 2.051 31.872 29.700 0.202 0.000 1.110 105 E HN 0.460 nan 8.360 nan 0.000 0.394 106 I N 2.702 123.341 120.570 0.115 0.000 2.474 106 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 106 I C 0.318 176.452 176.117 0.028 0.000 1.048 106 I CA -0.482 60.845 61.300 0.045 0.000 1.383 106 I CB 0.685 38.676 38.000 -0.015 0.000 1.412 106 I HN 0.332 nan 8.210 nan 0.000 0.531 107 K N 7.592 127.978 120.400 -0.022 0.000 2.211 107 K HA 0.501 4.821 4.320 -0.000 0.000 0.275 107 K C -0.471 175.982 176.600 -0.246 0.000 1.024 107 K CA -0.413 55.828 56.287 -0.076 0.000 0.887 107 K CB 0.829 33.344 32.500 0.024 0.000 1.084 107 K HN 0.724 nan 8.250 nan 0.000 0.463 108 R N 2.089 122.253 120.500 -0.560 0.000 2.831 108 R HA 0.796 5.136 4.340 -0.000 0.000 0.266 108 R C -0.938 175.170 176.300 -0.319 0.000 1.051 108 R CA -1.210 54.636 56.100 -0.423 0.000 0.943 108 R CB 0.582 30.614 30.300 -0.446 0.000 1.228 108 R HN 0.442 nan 8.270 nan 0.000 0.467 109 A N 0.977 123.719 122.820 -0.130 0.000 2.466 109 A HA 0.152 4.472 4.320 -0.000 0.000 0.238 109 A C -0.438 177.217 177.584 0.118 0.000 1.074 109 A CA -0.124 51.917 52.037 0.008 0.000 0.774 109 A CB -0.153 18.857 19.000 0.017 0.000 1.015 109 A HN 0.685 nan 8.150 nan 0.000 0.498 110 D N 0.150 120.679 120.400 0.215 0.000 2.419 110 D HA 0.422 5.062 4.640 -0.000 0.000 0.236 110 D C 0.088 176.546 176.300 0.263 0.000 1.165 110 D CA 1.517 55.715 54.000 0.330 0.000 0.882 110 D CB 0.872 41.830 40.800 0.264 0.000 1.201 110 D HN 0.772 nan 8.370 nan 0.000 0.443 111 A N 0.671 123.683 122.820 0.320 0.000 2.456 111 A HA 0.613 4.933 4.320 -0.000 0.000 0.288 111 A C -0.373 177.291 177.584 0.134 0.000 1.042 111 A CA -0.648 51.513 52.037 0.207 0.000 0.738 111 A CB 1.267 20.386 19.000 0.199 0.000 1.266 111 A HN 0.549 nan 8.150 nan 0.000 0.407 112 A N 3.905 126.761 122.820 0.060 0.000 2.386 112 A HA 0.729 5.049 4.320 -0.000 0.000 0.248 112 A C -2.226 175.336 177.584 -0.038 0.000 1.082 112 A CA -1.104 50.897 52.037 -0.061 0.000 0.789 112 A CB -0.280 18.719 19.000 -0.002 0.000 1.025 112 A HN 0.593 nan 8.150 nan 0.000 0.490 113 P HA 0.238 nan 4.420 nan 0.000 0.282 113 P C -0.637 176.682 177.300 0.030 0.000 1.249 113 P CA -0.097 63.009 63.100 0.010 0.000 0.806 113 P CB 0.975 32.574 31.700 -0.170 0.000 0.984 114 T N 2.304 116.913 114.554 0.090 0.000 2.747 114 T HA 0.267 4.617 4.350 -0.000 0.000 0.301 114 T C 0.254 175.013 174.700 0.098 0.000 0.952 114 T CA -0.198 61.948 62.100 0.076 0.000 0.983 114 T CB -0.080 68.838 68.868 0.083 0.000 0.930 114 T HN 0.085 nan 8.240 nan 0.000 0.494 115 V N 3.669 123.620 119.914 0.061 0.000 2.539 115 V HA 0.615 4.735 4.120 -0.000 0.000 0.292 115 V C 0.227 176.369 176.094 0.080 0.000 1.045 115 V CA -0.570 61.771 62.300 0.069 0.000 0.945 115 V CB 1.728 33.548 31.823 -0.005 0.000 0.993 115 V HN 0.881 nan 8.190 nan 0.000 0.464 116 S N 4.140 119.928 115.700 0.146 0.000 2.540 116 S HA 0.698 5.168 4.470 -0.000 0.000 0.275 116 S C -0.753 173.881 174.600 0.057 0.000 1.123 116 S CA -0.439 57.813 58.200 0.087 0.000 0.907 116 S CB 2.063 65.430 63.200 0.278 0.000 1.081 116 S HN 0.672 nan 8.310 nan 0.000 0.476 117 I N 2.169 122.608 120.570 -0.218 0.000 2.646 117 I HA 0.705 4.875 4.170 -0.000 0.000 0.299 117 I C -1.959 173.868 176.117 -0.484 0.000 1.036 117 I CA -1.068 60.170 61.300 -0.103 0.000 1.074 117 I CB 1.169 39.192 38.000 0.039 0.000 1.258 117 I HN 0.579 nan 8.210 nan 0.000 0.430 118 F N 6.201 126.080 119.950 -0.118 0.000 2.557 118 F HA 0.553 5.080 4.527 -0.000 0.000 0.316 118 F C -2.411 173.187 175.800 -0.337 0.000 1.141 118 F CA -2.239 55.624 58.000 -0.228 0.000 0.922 118 F CB 1.367 40.279 39.000 -0.148 0.000 1.194 118 F HN 0.209 nan 8.300 nan 0.000 0.443 119 P HA 0.306 nan 4.420 nan 0.000 0.276 119 P C -2.544 174.629 177.300 -0.212 0.000 1.252 119 P CA -1.245 61.584 63.100 -0.452 0.000 0.802 119 P CB 0.235 31.579 31.700 -0.595 0.000 1.035 120 P HA 0.041 nan 4.420 nan 0.000 0.270 120 P C -0.273 176.945 177.300 -0.137 0.000 1.227 120 P CA 0.066 63.008 63.100 -0.263 0.000 0.788 120 P CB 0.173 31.598 31.700 -0.459 0.000 0.926 121 S N -0.569 115.068 115.700 -0.104 0.000 2.616 121 S HA 0.221 4.691 4.470 -0.000 0.000 0.277 121 S C 1.145 175.723 174.600 -0.038 0.000 1.234 121 S CA -0.372 57.796 58.200 -0.053 0.000 1.028 121 S CB 0.850 64.023 63.200 -0.045 0.000 0.988 121 S HN 0.296 nan 8.310 nan 0.000 0.522 122 S N 1.870 117.562 115.700 -0.012 0.000 2.374 122 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 122 S C 1.655 176.251 174.600 -0.006 0.000 1.037 122 S CA 1.949 60.151 58.200 0.002 0.000 1.024 122 S CB -0.636 62.570 63.200 0.010 0.000 0.861 122 S HN 0.870 nan 8.310 nan 0.000 0.456 123 E N 1.406 121.598 120.200 -0.013 0.000 2.058 123 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 123 E C 2.191 178.776 176.600 -0.025 0.000 0.997 123 E CA 1.252 57.642 56.400 -0.016 0.000 0.801 123 E CB -0.318 29.371 29.700 -0.018 0.000 0.746 123 E HN 0.627 nan 8.360 nan 0.000 0.450 124 Q N 0.477 120.254 119.800 -0.040 0.000 2.124 124 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 124 Q C 2.108 178.080 176.000 -0.048 0.000 0.977 124 Q CA 1.034 56.806 55.803 -0.053 0.000 0.850 124 Q CB -0.091 28.597 28.738 -0.082 0.000 0.901 124 Q HN 0.309 nan 8.270 nan 0.000 0.429 125 L N 0.558 121.756 121.223 -0.041 0.000 1.970 125 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 125 L C 2.813 179.682 176.870 -0.001 0.000 1.071 125 L CA 1.944 56.775 54.840 -0.016 0.000 0.751 125 L CB -1.072 40.995 42.059 0.014 0.000 0.889 125 L HN 0.467 nan 8.230 nan 0.000 0.432 126 T N -4.329 110.226 114.554 0.001 0.000 2.996 126 T HA -0.192 4.158 4.350 -0.000 0.000 0.271 126 T C 1.817 176.516 174.700 -0.002 0.000 1.126 126 T CA 1.421 63.524 62.100 0.004 0.000 1.103 126 T CB -0.304 68.566 68.868 0.003 0.000 0.870 126 T HN 0.248 nan 8.240 nan 0.000 0.528 127 S N -0.085 115.609 115.700 -0.010 0.000 2.558 127 S HA 0.395 4.865 4.470 -0.000 0.000 0.217 127 S C 1.671 176.264 174.600 -0.011 0.000 0.975 127 S CA 0.677 58.870 58.200 -0.012 0.000 0.912 127 S CB -0.816 62.372 63.200 -0.020 0.000 0.776 127 S HN 1.204 nan 8.310 nan 0.000 0.526 128 G N -0.339 108.457 108.800 -0.008 0.000 2.144 128 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 128 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 128 G C 0.245 175.138 174.900 -0.012 0.000 0.988 128 G CA -0.143 44.955 45.100 -0.003 0.000 0.659 128 G HN 0.973 nan 8.290 nan 0.000 0.522 129 G N -1.101 107.680 108.800 -0.031 0.000 2.600 129 G HA2 0.966 4.926 3.960 -0.000 0.000 0.303 129 G HA3 0.966 4.926 3.960 -0.000 0.000 0.303 129 G C -0.527 174.315 174.900 -0.097 0.000 1.253 129 G CA -0.141 44.926 45.100 -0.055 0.000 0.974 129 G HN 1.714 nan 8.290 nan 0.000 0.483 130 A N 0.150 122.882 122.820 -0.146 0.000 2.497 130 A HA 0.720 5.040 4.320 -0.000 0.000 0.280 130 A C -0.599 176.799 177.584 -0.311 0.000 1.065 130 A CA -0.422 51.442 52.037 -0.288 0.000 0.781 130 A CB 1.304 20.107 19.000 -0.328 0.000 1.289 130 A HN 0.846 nan 8.150 nan 0.000 0.415 131 S N 0.934 116.439 115.700 -0.326 0.000 2.561 131 S HA 0.585 5.055 4.470 -0.000 0.000 0.303 131 S C -0.499 173.916 174.600 -0.308 0.000 1.110 131 S CA -0.491 57.535 58.200 -0.290 0.000 1.034 131 S CB 1.622 64.699 63.200 -0.206 0.000 1.010 131 S HN 0.773 nan 8.310 nan 0.000 0.482 132 V N 3.973 123.690 119.914 -0.327 0.000 2.328 132 V HA 0.415 4.535 4.120 -0.000 0.000 0.278 132 V C -0.169 175.871 176.094 -0.090 0.000 1.021 132 V CA -0.663 61.519 62.300 -0.197 0.000 0.838 132 V CB 1.012 32.713 31.823 -0.203 0.000 0.999 132 V HN 0.657 nan 8.190 nan 0.000 0.447 133 V N 4.014 123.924 119.914 -0.007 0.000 2.472 133 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 133 V C 0.021 176.136 176.094 0.035 0.000 1.037 133 V CA -0.405 61.846 62.300 -0.082 0.000 0.908 133 V CB 1.715 33.321 31.823 -0.362 0.000 0.985 133 V HN 0.990 nan 8.190 nan 0.000 0.454 134 c N 6.155 124.733 118.600 -0.037 0.000 2.482 134 c HA 0.771 5.341 4.570 -0.000 0.000 0.317 134 c C -0.955 173.013 174.090 -0.204 0.000 1.197 134 c CA -0.662 55.647 56.329 -0.034 0.000 1.432 134 c CB 0.215 42.712 42.510 -0.023 0.000 2.062 134 c HN 0.683 nan 8.230 nan 0.000 0.471 135 F N 5.477 125.546 119.950 0.198 0.000 2.469 135 F HA 0.728 5.255 4.527 -0.000 0.000 0.332 135 F C -0.175 175.688 175.800 0.105 0.000 1.103 135 F CA -1.024 57.056 58.000 0.133 0.000 0.979 135 F CB 1.522 40.610 39.000 0.147 0.000 1.137 135 F HN 0.267 nan 8.300 nan 0.000 0.463 136 L N 4.470 125.889 121.223 0.327 0.000 2.417 136 L HA 0.417 4.757 4.340 -0.000 0.000 0.259 136 L C -0.664 176.453 176.870 0.411 0.000 1.023 136 L CA -0.434 54.550 54.840 0.240 0.000 0.901 136 L CB 0.436 42.534 42.059 0.064 0.000 1.227 136 L HN 0.417 nan 8.230 nan 0.000 0.454 137 N N 1.800 120.688 118.700 0.313 0.000 2.466 137 N HA 0.334 5.074 4.740 -0.000 0.000 0.294 137 N C -0.205 175.451 175.510 0.245 0.000 1.129 137 N CA -0.790 52.412 53.050 0.253 0.000 0.931 137 N CB 1.006 39.561 38.487 0.114 0.000 1.193 137 N HN 0.412 nan 8.380 nan 0.000 0.500 138 N N -0.293 118.475 118.700 0.112 0.000 2.642 138 N HA -0.218 4.522 4.740 -0.000 0.000 0.269 138 N C -1.319 174.277 175.510 0.144 0.000 1.073 138 N CA 0.621 53.703 53.050 0.053 0.000 0.748 138 N CB -1.526 36.992 38.487 0.052 0.000 0.894 138 N HN 0.479 nan 8.380 nan 0.000 0.548 139 F N -1.822 118.210 119.950 0.137 0.000 2.598 139 F HA 0.856 5.383 4.527 -0.000 0.000 0.327 139 F C -0.446 175.542 175.800 0.314 0.000 1.057 139 F CA -1.515 56.544 58.000 0.098 0.000 0.957 139 F CB 1.399 40.326 39.000 -0.121 0.000 1.278 139 F HN 0.030 nan 8.300 nan 0.000 0.484 140 Y N 2.251 122.811 120.300 0.434 0.000 2.482 140 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 140 Y C -2.993 173.207 175.900 0.499 0.000 1.091 140 Y CA -2.314 56.046 58.100 0.433 0.000 1.027 140 Y CB 2.571 41.191 38.460 0.267 0.000 1.306 140 Y HN 0.538 nan 8.280 nan 0.000 0.446 141 P HA 0.120 nan 4.420 nan 0.000 0.277 141 P C -0.158 176.980 177.300 -0.270 0.000 1.271 141 P CA -0.190 62.343 63.100 -0.946 0.000 0.795 141 P CB 1.184 32.426 31.700 -0.764 0.000 1.101 142 K N -0.226 119.790 120.400 -0.640 0.000 2.160 142 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 142 K C 0.353 176.917 176.600 -0.061 0.000 1.047 142 K CA 1.361 57.277 56.287 -0.619 0.000 0.930 142 K CB -0.916 30.936 32.500 -1.080 0.000 0.720 142 K HN 0.282 nan 8.250 nan 0.000 0.450 143 D N 1.036 121.353 120.400 -0.139 0.000 2.450 143 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 143 D C -0.750 175.541 176.300 -0.014 0.000 1.162 143 D CA 0.282 54.226 54.000 -0.092 0.000 0.879 143 D CB 0.379 41.083 40.800 -0.159 0.000 1.163 143 D HN 0.362 nan 8.370 nan 0.000 0.472 144 I N 2.675 123.263 120.570 0.030 0.000 2.785 144 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 144 I C -1.691 174.444 176.117 0.031 0.000 1.446 144 I CA -0.740 60.562 61.300 0.003 0.000 1.028 144 I CB 1.502 39.405 38.000 -0.162 0.000 1.349 144 I HN 0.383 nan 8.210 nan 0.000 0.438 145 N N 5.762 124.459 118.700 -0.005 0.000 2.442 145 N HA 0.509 5.249 4.740 -0.000 0.000 0.274 145 N C -1.463 174.033 175.510 -0.023 0.000 1.002 145 N CA -0.523 52.536 53.050 0.014 0.000 0.910 145 N CB 2.914 41.402 38.487 0.003 0.000 1.244 145 N HN 0.216 nan 8.380 nan 0.000 0.492 146 V N 2.680 122.587 119.914 -0.012 0.000 2.483 146 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 146 V C -0.692 175.358 176.094 -0.075 0.000 1.035 146 V CA -0.338 61.908 62.300 -0.090 0.000 0.896 146 V CB 1.376 33.126 31.823 -0.121 0.000 0.986 146 V HN 0.587 nan 8.190 nan 0.000 0.447 147 K N 5.579 125.890 120.400 -0.148 0.000 2.378 147 K HA 0.430 4.750 4.320 -0.000 0.000 0.252 147 K C -1.835 174.668 176.600 -0.161 0.000 0.931 147 K CA -0.666 55.578 56.287 -0.072 0.000 0.794 147 K CB 1.552 34.032 32.500 -0.035 0.000 1.181 147 K HN 0.711 nan 8.250 nan 0.000 0.425 148 W N 3.072 124.378 121.300 0.011 0.000 2.469 148 W HA 0.417 5.077 4.660 -0.000 0.000 0.320 148 W C -0.263 176.254 176.519 -0.003 0.000 1.086 148 W CA -0.531 56.826 57.345 0.019 0.000 1.211 148 W CB 1.534 31.015 29.460 0.035 0.000 1.298 148 W HN 0.265 nan 8.180 nan 0.000 0.525 149 K N 4.079 124.630 120.400 0.253 0.000 2.507 149 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 149 K C -1.037 175.575 176.600 0.020 0.000 0.943 149 K CA -0.719 55.621 56.287 0.089 0.000 0.808 149 K CB 1.810 34.316 32.500 0.010 0.000 1.142 149 K HN 0.360 nan 8.250 nan 0.000 0.426 150 I N 3.392 123.901 120.570 -0.103 0.000 2.330 150 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 150 I C -0.362 175.537 176.117 -0.364 0.000 1.025 150 I CA -0.274 60.813 61.300 -0.355 0.000 1.197 150 I CB 0.916 38.673 38.000 -0.405 0.000 1.358 150 I HN 0.683 nan 8.210 nan 0.000 0.467 151 D N 5.633 125.822 120.400 -0.353 0.000 2.723 151 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 151 D C 1.141 177.357 176.300 -0.140 0.000 1.138 151 D CA 1.467 55.334 54.000 -0.221 0.000 0.676 151 D CB -0.733 39.972 40.800 -0.158 0.000 1.069 151 D HN 1.121 nan 8.370 nan 0.000 0.430 152 G N -0.861 107.867 108.800 -0.120 0.000 2.299 152 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 152 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 152 G C 0.393 175.255 174.900 -0.062 0.000 1.027 152 G CA 0.667 45.721 45.100 -0.076 0.000 0.619 152 G HN 0.860 nan 8.290 nan 0.000 0.513 153 S N 0.846 116.497 115.700 -0.080 0.000 2.513 153 S HA 0.489 4.959 4.470 -0.000 0.000 0.276 153 S C 0.284 174.862 174.600 -0.037 0.000 1.254 153 S CA 0.203 58.368 58.200 -0.059 0.000 1.053 153 S CB 1.164 64.320 63.200 -0.075 0.000 0.958 153 S HN 0.500 nan 8.310 nan 0.000 0.491 154 E N 2.297 122.492 120.200 -0.007 0.000 2.384 154 E HA 0.160 4.510 4.350 -0.000 0.000 0.266 154 E C -0.331 176.290 176.600 0.036 0.000 1.012 154 E CA -0.294 56.123 56.400 0.029 0.000 0.901 154 E CB 0.487 30.205 29.700 0.029 0.000 0.967 154 E HN 0.408 nan 8.360 nan 0.000 0.435 155 R N 2.897 123.448 120.500 0.085 0.000 2.476 155 R HA 0.164 4.504 4.340 -0.000 0.000 0.305 155 R C -0.201 176.158 176.300 0.097 0.000 0.965 155 R CA -0.066 56.074 56.100 0.066 0.000 0.867 155 R CB 1.039 31.368 30.300 0.049 0.000 1.176 155 R HN 0.663 nan 8.270 nan 0.000 0.447 156 Q N 1.664 121.499 119.800 0.059 0.000 2.431 156 Q HA 0.231 4.571 4.340 -0.000 0.000 0.244 156 Q C -0.389 175.630 176.000 0.032 0.000 0.880 156 Q CA 0.039 55.882 55.803 0.067 0.000 0.954 156 Q CB 0.535 29.309 28.738 0.061 0.000 1.105 156 Q HN 0.545 nan 8.270 nan 0.000 0.558 157 N N 0.393 119.100 118.700 0.011 0.000 2.520 157 N HA 0.313 5.053 4.740 -0.000 0.000 0.273 157 N C 0.512 176.002 175.510 -0.034 0.000 1.155 157 N CA 0.980 54.028 53.050 -0.003 0.000 0.967 157 N CB 0.927 39.414 38.487 -0.000 0.000 1.092 157 N HN 0.295 nan 8.380 nan 0.000 0.457 158 G N -0.401 108.376 108.800 -0.038 0.000 2.159 158 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 158 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 158 G C -0.280 174.551 174.900 -0.116 0.000 0.977 158 G CA 0.008 45.065 45.100 -0.071 0.000 0.652 158 G HN 0.465 nan 8.290 nan 0.000 0.531 159 V N 1.315 121.176 119.914 -0.089 0.000 2.481 159 V HA 0.729 4.849 4.120 -0.000 0.000 0.286 159 V C 0.527 176.601 176.094 -0.033 0.000 1.042 159 V CA -0.437 61.803 62.300 -0.099 0.000 0.928 159 V CB 1.664 33.480 31.823 -0.012 0.000 0.986 159 V HN 0.311 nan 8.190 nan 0.000 0.462 160 L N 5.169 126.364 121.223 -0.047 0.000 2.410 160 L HA 0.571 4.911 4.340 -0.000 0.000 0.270 160 L C -0.426 176.401 176.870 -0.071 0.000 0.983 160 L CA -0.390 54.429 54.840 -0.035 0.000 0.822 160 L CB 2.033 44.064 42.059 -0.046 0.000 1.285 160 L HN 0.641 nan 8.230 nan 0.000 0.409 161 N N 0.955 119.573 118.700 -0.137 0.000 2.335 161 N HA 0.666 5.406 4.740 -0.000 0.000 0.304 161 N C -1.214 173.910 175.510 -0.642 0.000 1.135 161 N CA -0.650 52.148 53.050 -0.420 0.000 0.817 161 N CB 2.292 40.450 38.487 -0.548 0.000 1.294 161 N HN 0.381 nan 8.380 nan 0.000 0.497 162 S N 0.798 116.009 115.700 -0.816 0.000 2.603 162 S HA 0.422 4.892 4.470 -0.000 0.000 0.274 162 S C -1.879 172.477 174.600 -0.408 0.000 1.168 162 S CA -0.692 57.232 58.200 -0.459 0.000 0.963 162 S CB 0.615 63.750 63.200 -0.110 0.000 1.078 162 S HN 0.499 nan 8.310 nan 0.000 0.477 163 W N 2.906 124.285 121.300 0.131 0.000 2.627 163 W HA 0.427 5.087 4.660 -0.000 0.000 0.339 163 W C 0.393 176.985 176.519 0.123 0.000 1.058 163 W CA -0.938 56.499 57.345 0.153 0.000 1.223 163 W CB 1.561 31.117 29.460 0.160 0.000 1.389 163 W HN 0.709 nan 8.180 nan 0.000 0.541 164 T N -1.303 113.449 114.554 0.330 0.000 2.922 164 T HA 0.202 4.552 4.350 -0.000 0.000 0.285 164 T C 0.066 174.894 174.700 0.213 0.000 1.005 164 T CA -0.690 61.528 62.100 0.196 0.000 1.061 164 T CB 1.777 70.704 68.868 0.098 0.000 1.007 164 T HN 0.196 nan 8.240 nan 0.000 0.502 165 D N 1.060 121.538 120.400 0.129 0.000 2.363 165 D HA 0.050 4.690 4.640 -0.000 0.000 0.240 165 D C 0.497 176.757 176.300 -0.067 0.000 1.236 165 D CA -0.092 53.969 54.000 0.102 0.000 0.927 165 D CB 0.490 41.323 40.800 0.054 0.000 1.150 165 D HN 0.731 nan 8.370 nan 0.000 0.458 166 Q N 0.836 120.487 119.800 -0.249 0.000 2.315 166 Q HA -0.078 4.262 4.340 -0.000 0.000 0.289 166 Q C -0.240 175.564 176.000 -0.328 0.000 1.044 166 Q CA 0.111 55.496 55.803 -0.697 0.000 0.920 166 Q CB 0.595 28.954 28.738 -0.631 0.000 1.214 166 Q HN 0.274 nan 8.270 nan 0.000 0.392 167 D N 1.753 121.963 120.400 -0.317 0.000 2.390 167 D HA -0.037 4.603 4.640 -0.000 0.000 0.249 167 D C 0.407 176.630 176.300 -0.128 0.000 1.144 167 D CA 0.290 54.188 54.000 -0.169 0.000 0.880 167 D CB 0.964 41.680 40.800 -0.141 0.000 1.182 167 D HN 0.694 nan 8.370 nan 0.000 0.451 168 S N 3.143 118.794 115.700 -0.082 0.000 2.607 168 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 168 S C 1.302 175.876 174.600 -0.043 0.000 0.969 168 S CA 0.312 58.480 58.200 -0.053 0.000 0.927 168 S CB 0.376 63.557 63.200 -0.032 0.000 0.772 168 S HN 0.552 nan 8.310 nan 0.000 0.533 169 K N 1.442 121.811 120.400 -0.052 0.000 2.273 169 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 169 K C 0.786 177.357 176.600 -0.048 0.000 1.072 169 K CA 1.240 57.502 56.287 -0.041 0.000 0.953 169 K CB 0.058 32.537 32.500 -0.035 0.000 1.043 169 K HN 0.457 nan 8.250 nan 0.000 0.477 170 D N -0.975 119.390 120.400 -0.059 0.000 2.369 170 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 170 D C -0.036 176.213 176.300 -0.084 0.000 1.077 170 D CA 0.151 54.115 54.000 -0.059 0.000 0.842 170 D CB 0.730 41.504 40.800 -0.043 0.000 0.947 170 D HN 0.064 nan 8.370 nan 0.000 0.509 171 S N -1.026 114.607 115.700 -0.112 0.000 3.382 171 S HA -0.192 4.278 4.470 -0.000 0.000 0.293 171 S C 0.587 175.101 174.600 -0.143 0.000 1.262 171 S CA 1.055 59.165 58.200 -0.150 0.000 0.969 171 S CB -2.644 60.465 63.200 -0.151 0.000 1.136 171 S HN 0.842 nan 8.310 nan 0.000 0.635 172 T N -1.265 113.210 114.554 -0.131 0.000 2.897 172 T HA 0.752 5.102 4.350 -0.000 0.000 0.278 172 T C -0.337 174.186 174.700 -0.294 0.000 0.981 172 T CA -0.555 61.511 62.100 -0.056 0.000 0.973 172 T CB 0.992 69.851 68.868 -0.014 0.000 1.092 172 T HN 0.168 nan 8.240 nan 0.000 0.543 173 Y N -0.867 119.226 120.300 -0.346 0.000 2.562 173 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 173 Y C 0.413 175.829 175.900 -0.806 0.000 1.025 173 Y CA -0.872 56.916 58.100 -0.519 0.000 1.082 173 Y CB 2.679 40.780 38.460 -0.598 0.000 1.264 173 Y HN 0.790 nan 8.280 nan 0.000 0.478 174 S N 2.563 118.157 115.700 -0.176 0.000 2.595 174 S HA 0.765 5.235 4.470 -0.000 0.000 0.281 174 S C -1.355 173.428 174.600 0.305 0.000 1.117 174 S CA -0.885 57.358 58.200 0.072 0.000 0.873 174 S CB 2.026 65.264 63.200 0.064 0.000 1.108 174 S HN 0.656 nan 8.310 nan 0.000 0.477 175 M N 2.181 122.026 119.600 0.408 0.000 2.465 175 M HA 0.549 5.029 4.480 -0.000 0.000 0.284 175 M C -1.800 174.608 176.300 0.179 0.000 1.212 175 M CA -0.392 55.037 55.300 0.215 0.000 0.910 175 M CB 2.032 34.769 32.600 0.230 0.000 1.725 175 M HN 0.718 nan 8.290 nan 0.000 0.477 176 S N 2.109 117.832 115.700 0.038 0.000 2.532 176 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 176 S C -1.149 173.407 174.600 -0.073 0.000 1.105 176 S CA -0.561 57.704 58.200 0.109 0.000 1.018 176 S CB 1.933 65.285 63.200 0.253 0.000 1.021 176 S HN 0.712 nan 8.310 nan 0.000 0.483 177 S N 2.269 117.961 115.700 -0.013 0.000 2.478 177 S HA 0.723 5.193 4.470 -0.000 0.000 0.312 177 S C -0.865 173.856 174.600 0.201 0.000 1.094 177 S CA -0.354 57.910 58.200 0.107 0.000 1.081 177 S CB 1.003 64.342 63.200 0.231 0.000 1.007 177 S HN 0.836 nan 8.310 nan 0.000 0.475 178 T N 5.020 119.613 114.554 0.065 0.000 2.841 178 T HA 0.451 4.801 4.350 -0.000 0.000 0.285 178 T C -1.154 173.365 174.700 -0.301 0.000 0.991 178 T CA -0.437 61.607 62.100 -0.094 0.000 0.966 178 T CB 1.181 69.973 68.868 -0.126 0.000 0.962 178 T HN 0.527 nan 8.240 nan 0.000 0.438 179 L N 4.053 124.900 121.223 -0.627 0.000 2.280 179 L HA 0.605 4.945 4.340 -0.000 0.000 0.287 179 L C -0.334 176.270 176.870 -0.443 0.000 1.023 179 L CA 0.151 54.539 54.840 -0.753 0.000 0.819 179 L CB 0.882 42.112 42.059 -1.382 0.000 1.212 179 L HN 0.600 nan 8.230 nan 0.000 0.420 180 T N 6.481 120.861 114.554 -0.290 0.000 2.794 180 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 180 T C -0.304 174.310 174.700 -0.145 0.000 0.987 180 T CA -0.367 61.611 62.100 -0.203 0.000 0.993 180 T CB 0.994 69.774 68.868 -0.146 0.000 0.939 180 T HN 0.477 nan 8.240 nan 0.000 0.449 181 L N 1.682 122.835 121.223 -0.116 0.000 2.359 181 L HA 0.622 4.962 4.340 -0.000 0.000 0.256 181 L C 0.675 177.538 176.870 -0.012 0.000 1.026 181 L CA -1.422 53.398 54.840 -0.033 0.000 0.828 181 L CB 2.164 44.248 42.059 0.042 0.000 1.406 181 L HN 0.669 nan 8.230 nan 0.000 0.413 182 T N -3.000 111.572 114.554 0.029 0.000 2.898 182 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 182 T C 0.852 175.596 174.700 0.073 0.000 1.049 182 T CA -0.450 61.670 62.100 0.033 0.000 1.095 182 T CB 1.347 70.237 68.868 0.037 0.000 0.976 182 T HN 0.758 nan 8.240 nan 0.000 0.539 183 K N 1.154 121.590 120.400 0.059 0.000 2.074 183 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 183 K C 1.396 178.080 176.600 0.140 0.000 1.048 183 K CA 2.188 58.538 56.287 0.105 0.000 0.926 183 K CB -0.362 32.178 32.500 0.066 0.000 0.713 183 K HN 0.722 nan 8.250 nan 0.000 0.444 184 D N 0.207 120.659 120.400 0.087 0.000 2.097 184 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 184 D C 1.798 178.145 176.300 0.078 0.000 0.989 184 D CA 1.331 55.370 54.000 0.065 0.000 0.827 184 D CB 0.047 40.869 40.800 0.038 0.000 0.966 184 D HN 0.380 nan 8.370 nan 0.000 0.456 185 E N -1.032 119.235 120.200 0.112 0.000 2.150 185 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 185 E C 1.817 178.572 176.600 0.258 0.000 0.985 185 E CA 0.570 57.064 56.400 0.157 0.000 0.814 185 E CB -0.087 29.710 29.700 0.161 0.000 0.752 185 E HN 0.377 nan 8.360 nan 0.000 0.466 186 Y N 1.730 122.110 120.300 0.133 0.000 2.163 186 Y HA -0.126 4.423 4.550 -0.000 0.000 0.288 186 Y C 1.495 177.512 175.900 0.196 0.000 1.136 186 Y CA 1.995 60.200 58.100 0.174 0.000 1.147 186 Y CB -0.065 38.412 38.460 0.028 0.000 0.987 186 Y HN 0.043 nan 8.280 nan 0.000 0.509 187 E N -0.216 119.952 120.200 -0.053 0.000 2.516 187 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 187 E C 1.761 178.275 176.600 -0.144 0.000 1.069 187 E CA 0.200 56.508 56.400 -0.155 0.000 0.876 187 E CB -0.041 29.643 29.700 -0.027 0.000 0.843 187 E HN 0.475 nan 8.360 nan 0.000 0.530 188 R N 0.234 120.644 120.500 -0.150 0.000 2.310 188 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 188 R C 0.385 176.339 176.300 -0.576 0.000 0.933 188 R CA 0.405 56.312 56.100 -0.323 0.000 1.054 188 R CB 0.325 30.405 30.300 -0.366 0.000 0.985 188 R HN 0.202 nan 8.270 nan 0.000 0.489 189 H N -1.568 117.446 119.070 -0.093 0.000 2.834 189 H HA 0.168 4.724 4.556 -0.000 0.000 0.369 189 H C 0.031 175.241 175.328 -0.197 0.000 1.174 189 H CA -0.644 55.307 56.048 -0.163 0.000 1.165 189 H CB 2.121 31.747 29.762 -0.227 0.000 1.820 189 H HN -0.147 nan 8.280 nan 0.000 0.558 190 N N -0.515 118.108 118.700 -0.129 0.000 2.557 190 N HA -0.056 4.684 4.740 -0.000 0.000 0.217 190 N C -0.092 175.265 175.510 -0.254 0.000 1.062 190 N CA 0.189 53.155 53.050 -0.141 0.000 0.863 190 N CB 0.764 39.193 38.487 -0.096 0.000 1.390 190 N HN 0.317 nan 8.380 nan 0.000 0.445 191 S N -0.376 115.094 115.700 -0.383 0.000 2.499 191 S HA 0.399 4.869 4.470 -0.000 0.000 0.279 191 S C -1.623 172.552 174.600 -0.708 0.000 1.219 191 S CA -0.392 57.561 58.200 -0.411 0.000 1.062 191 S CB 0.027 63.077 63.200 -0.250 0.000 0.978 191 S HN 0.229 nan 8.310 nan 0.000 0.489 192 Y N 2.501 122.574 120.300 -0.378 0.000 2.329 192 Y HA 0.386 4.936 4.550 -0.000 0.000 0.328 192 Y C 0.320 176.197 175.900 -0.038 0.000 0.992 192 Y CA -0.616 57.360 58.100 -0.206 0.000 1.151 192 Y CB 2.114 40.354 38.460 -0.366 0.000 1.150 192 Y HN 0.533 nan 8.280 nan 0.000 0.450 193 T N 1.919 116.584 114.554 0.184 0.000 2.887 193 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 193 T C -1.238 173.415 174.700 -0.079 0.000 1.021 193 T CA -0.610 61.535 62.100 0.074 0.000 1.000 193 T CB 1.582 70.443 68.868 -0.012 0.000 1.034 193 T HN 0.666 nan 8.240 nan 0.000 0.467 194 c N 3.115 121.551 118.600 -0.273 0.000 2.301 194 c HA 0.530 5.100 4.570 -0.000 0.000 0.323 194 c C -0.203 173.666 174.090 -0.368 0.000 1.265 194 c CA -0.448 55.491 56.329 -0.651 0.000 1.503 194 c CB -0.804 41.291 42.510 -0.691 0.000 2.195 194 c HN 0.920 nan 8.230 nan 0.000 0.477 195 E N 3.578 123.569 120.200 -0.349 0.000 2.145 195 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 195 E C -0.599 175.889 176.600 -0.187 0.000 0.906 195 E CA -0.176 56.102 56.400 -0.203 0.000 0.761 195 E CB 1.787 31.405 29.700 -0.135 0.000 1.116 195 E HN 0.832 nan 8.360 nan 0.000 0.408 196 A N 2.634 125.367 122.820 -0.146 0.000 2.303 196 A HA 0.534 4.854 4.320 -0.000 0.000 0.320 196 A C -0.201 177.336 177.584 -0.079 0.000 1.192 196 A CA -0.696 51.264 52.037 -0.128 0.000 0.821 196 A CB 0.980 19.890 19.000 -0.150 0.000 1.188 196 A HN 0.543 nan 8.150 nan 0.000 0.492 197 T N 0.224 114.744 114.554 -0.057 0.000 2.797 197 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 197 T C -0.705 174.006 174.700 0.019 0.000 0.991 197 T CA -0.480 61.606 62.100 -0.022 0.000 0.979 197 T CB 1.016 69.867 68.868 -0.029 0.000 0.943 197 T HN 0.790 nan 8.240 nan 0.000 0.444 198 H N 2.243 121.262 119.070 -0.086 0.000 3.046 198 H HA 0.254 4.810 4.556 -0.000 0.000 0.363 198 H C 0.611 175.917 175.328 -0.038 0.000 1.203 198 H CA -0.694 55.304 56.048 -0.084 0.000 1.169 198 H CB 2.327 32.013 29.762 -0.126 0.000 1.851 198 H HN 0.854 nan 8.280 nan 0.000 0.546 199 K N 0.813 121.010 120.400 -0.338 0.000 2.520 199 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 199 K C 0.793 177.420 176.600 0.045 0.000 1.044 199 K CA 1.942 58.147 56.287 -0.138 0.000 0.938 199 K CB -0.166 32.218 32.500 -0.194 0.000 0.767 199 K HN 0.447 nan 8.250 nan 0.000 0.481 200 T N -2.459 112.250 114.554 0.259 0.000 3.148 200 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 200 T C 0.464 175.236 174.700 0.121 0.000 1.134 200 T CA -0.000 62.236 62.100 0.227 0.000 1.051 200 T CB 0.131 69.169 68.868 0.285 0.000 0.959 200 T HN 0.189 nan 8.240 nan 0.000 0.525 201 S N -0.745 115.009 115.700 0.090 0.000 2.570 201 S HA 0.355 4.825 4.470 -0.000 0.000 0.286 201 S C 0.536 175.154 174.600 0.029 0.000 1.143 201 S CA -0.177 58.052 58.200 0.049 0.000 0.921 201 S CB 1.445 64.669 63.200 0.040 0.000 1.108 201 S HN 0.111 nan 8.310 nan 0.000 0.456 202 T N 2.318 116.882 114.554 0.017 0.000 2.995 202 T HA 0.110 4.460 4.350 -0.000 0.000 0.269 202 T C 0.770 175.471 174.700 0.001 0.000 1.091 202 T CA 1.397 63.501 62.100 0.005 0.000 1.128 202 T CB -0.439 68.431 68.868 0.003 0.000 0.891 202 T HN 0.877 nan 8.240 nan 0.000 0.492 203 S N 3.081 118.782 115.700 0.002 0.000 2.457 203 S HA 0.563 5.033 4.470 -0.000 0.000 0.289 203 S C -2.680 171.916 174.600 -0.007 0.000 1.163 203 S CA -1.525 56.672 58.200 -0.004 0.000 1.078 203 S CB 1.353 64.551 63.200 -0.004 0.000 0.987 203 S HN 0.233 nan 8.310 nan 0.000 0.482 204 P HA 0.166 nan 4.420 nan 0.000 0.267 204 P C -0.512 176.768 177.300 -0.033 0.000 1.200 204 P CA -0.289 62.795 63.100 -0.027 0.000 0.772 204 P CB 0.434 32.111 31.700 -0.038 0.000 0.855 205 I N 2.113 122.657 120.570 -0.043 0.000 2.396 205 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 205 I C 0.347 176.425 176.117 -0.064 0.000 1.056 205 I CA -0.490 60.782 61.300 -0.047 0.000 1.365 205 I CB 0.876 38.844 38.000 -0.054 0.000 1.407 205 I HN 0.025 nan 8.210 nan 0.000 0.509 206 V N 7.383 127.266 119.914 -0.052 0.000 2.555 206 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 206 V C -0.052 176.014 176.094 -0.047 0.000 1.038 206 V CA -0.766 61.498 62.300 -0.060 0.000 0.887 206 V CB 1.908 33.703 31.823 -0.047 0.000 0.991 206 V HN 0.570 nan 8.190 nan 0.000 0.434 207 K N 2.969 123.335 120.400 -0.056 0.000 2.482 207 K HA 0.778 5.098 4.320 -0.000 0.000 0.251 207 K C -0.735 175.879 176.600 0.024 0.000 0.936 207 K CA -0.333 55.941 56.287 -0.021 0.000 0.791 207 K CB 2.376 34.854 32.500 -0.038 0.000 1.213 207 K HN 0.957 nan 8.250 nan 0.000 0.428 208 S N 1.017 116.771 115.700 0.090 0.000 2.672 208 S HA 0.844 5.314 4.470 -0.000 0.000 0.271 208 S C -1.149 173.630 174.600 0.299 0.000 1.171 208 S CA -0.910 57.397 58.200 0.178 0.000 0.817 208 S CB 1.485 64.717 63.200 0.054 0.000 1.150 208 S HN 0.527 nan 8.310 nan 0.000 0.478 209 F N -1.256 118.757 119.950 0.104 0.000 2.741 209 F HA 0.749 5.276 4.527 -0.000 0.000 0.311 209 F C -1.923 173.967 175.800 0.151 0.000 1.149 209 F CA -0.955 57.106 58.000 0.101 0.000 0.930 209 F CB 0.851 39.908 39.000 0.096 0.000 1.312 209 F HN 0.597 nan 8.300 nan 0.000 0.450 210 N N 1.590 120.327 118.700 0.062 0.000 2.284 210 N HA 0.430 5.170 4.740 -0.000 0.000 0.300 210 N C -0.974 174.634 175.510 0.163 0.000 1.047 210 N CA -0.857 52.178 53.050 -0.026 0.000 0.821 210 N CB 2.496 40.978 38.487 -0.008 0.000 1.337 210 N HN 0.618 nan 8.380 nan 0.000 0.482 211 R N 0.994 121.577 120.500 0.138 0.000 2.758 211 R HA -0.005 4.335 4.340 -0.000 0.000 0.263 211 R C -0.294 176.081 176.300 0.126 0.000 1.010 211 R CA 0.349 56.565 56.100 0.194 0.000 1.114 211 R CB -0.081 30.268 30.300 0.081 0.000 0.985 211 R HN 0.610 nan 8.270 nan 0.000 0.439 212 N N 1.325 120.101 118.700 0.126 0.000 2.469 212 N HA -0.182 4.558 4.740 -0.000 0.000 0.283 212 N C -0.506 175.053 175.510 0.083 0.000 1.326 212 N CA 1.304 54.404 53.050 0.083 0.000 0.646 212 N CB -0.564 37.953 38.487 0.050 0.000 0.894 212 N HN 0.857 nan 8.380 nan 0.000 0.533 213 E N -1.178 119.074 120.200 0.085 0.000 2.198 213 E HA 0.143 4.493 4.350 -0.000 0.000 0.284 213 E C -0.953 175.686 176.600 0.065 0.000 1.064 213 E CA 0.354 56.798 56.400 0.073 0.000 2.132 213 E CB -0.060 29.693 29.700 0.090 0.000 2.672 213 E HN 0.492 nan 8.360 nan 0.000 1.133 214 C N 0.000 119.346 119.300 0.077 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.045 59.018 0.045 0.000 1.963 214 C CB 0.000 27.758 27.740 0.029 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568