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 2q17_1_D DATA FIRST_RESID 20 DATA SEQUENCE PRSTRGQVRL PGGEFAMGDA FGEGYPADGE TPVHTVRLRP FHIDETAVTN DATA SEQUENCE ARFAAFVKAT GHVTDAERFG SSAVFHLVVA APDADVLGSA AGAPWWINVR DATA SEQUENCE GAHWRRPEGA RSDITGRPNH PVVHVSWNDA TAYARWAGKR LPTEAEWEYA DATA SEQUENCE ARGGLAGRRY AWGDELTPGG RWRCNIWQGR FPHVNTAEDG HLSTAPVKSY DATA SEQUENCE RPNGHGLWNT AGNVWEWCSD WFSPTYYAES PTVDPHGPGT GAARVLRGGS DATA SEQUENCE YLcHDSYcNR YRVAARSSNT PDSSSGNLGF RCANDA 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.208 177.300 -0.154 0.000 1.155 20 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 20 P CB 0.000 31.591 31.700 -0.181 0.000 0.726 21 R N 1.090 121.519 120.500 -0.118 0.000 2.697 21 R HA 0.412 4.752 4.340 -0.000 0.000 0.265 21 R C -0.486 175.733 176.300 -0.136 0.000 1.009 21 R CA 0.794 56.823 56.100 -0.118 0.000 1.099 21 R CB 0.266 30.511 30.300 -0.092 0.000 0.965 21 R HN 0.292 nan 8.270 nan 0.000 0.428 22 S N 0.972 116.587 115.700 -0.143 0.000 2.572 22 S HA 0.204 4.674 4.470 -0.000 0.000 0.274 22 S C -0.158 174.362 174.600 -0.134 0.000 1.150 22 S CA -0.455 57.662 58.200 -0.138 0.000 0.944 22 S CB 1.636 64.745 63.200 -0.151 0.000 1.071 22 S HN 0.742 nan 8.310 nan 0.000 0.479 23 T N 0.859 115.325 114.554 -0.147 0.000 3.174 23 T HA 0.335 4.685 4.350 -0.000 0.000 0.269 23 T C 0.528 175.195 174.700 -0.054 0.000 1.017 23 T CA -0.437 61.570 62.100 -0.155 0.000 0.899 23 T CB -0.160 68.497 68.868 -0.352 0.000 1.077 23 T HN 0.580 nan 8.240 nan 0.000 0.552 24 R N 1.200 121.676 120.500 -0.039 0.000 2.502 24 R HA 0.330 4.670 4.340 -0.000 0.000 0.292 24 R C 1.385 177.700 176.300 0.025 0.000 0.998 24 R CA 1.498 57.594 56.100 -0.006 0.000 1.056 24 R CB -0.473 29.821 30.300 -0.010 0.000 0.939 24 R HN 0.602 nan 8.270 nan 0.000 0.411 25 G N 2.927 111.749 108.800 0.036 0.000 2.155 25 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 25 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 25 G C -0.210 174.734 174.900 0.072 0.000 0.983 25 G CA 0.349 45.481 45.100 0.053 0.000 0.676 25 G HN 0.632 nan 8.290 nan 0.000 0.528 26 Q N -0.734 119.111 119.800 0.074 0.000 2.306 26 Q HA 0.648 4.988 4.340 -0.000 0.000 0.265 26 Q C -0.409 175.652 176.000 0.103 0.000 1.022 26 Q CA -0.905 54.960 55.803 0.102 0.000 0.853 26 Q CB 2.930 31.744 28.738 0.127 0.000 1.327 26 Q HN 0.132 nan 8.270 nan 0.000 0.449 27 V N 2.105 122.054 119.914 0.058 0.000 2.472 27 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 27 V C -0.078 175.936 176.094 -0.133 0.000 1.037 27 V CA -0.645 61.644 62.300 -0.018 0.000 0.908 27 V CB 1.582 33.373 31.823 -0.054 0.000 0.985 27 V HN 0.617 nan 8.190 nan 0.000 0.454 28 R N 4.533 124.917 120.500 -0.194 0.000 2.221 28 R HA 0.595 4.935 4.340 -0.000 0.000 0.327 28 R C -1.351 174.683 176.300 -0.445 0.000 1.033 28 R CA -0.402 55.411 56.100 -0.478 0.000 0.887 28 R CB 0.493 30.514 30.300 -0.466 0.000 1.057 28 R HN 0.660 nan 8.270 nan 0.000 0.455 29 L N 7.201 128.053 121.223 -0.619 0.000 2.346 29 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 29 L C -1.474 175.164 176.870 -0.386 0.000 1.006 29 L CA -2.094 52.431 54.840 -0.526 0.000 0.817 29 L CB 2.375 44.034 42.059 -0.667 0.000 1.272 29 L HN 0.572 nan 8.230 nan 0.000 0.421 30 P HA 0.035 nan 4.420 nan 0.000 0.236 30 P C 0.873 178.128 177.300 -0.076 0.000 1.177 30 P CA 0.989 64.022 63.100 -0.111 0.000 0.773 30 P CB 0.710 32.373 31.700 -0.062 0.000 0.878 31 G N -0.037 108.704 108.800 -0.098 0.000 2.523 31 G HA2 0.081 4.041 3.960 -0.000 0.000 0.271 31 G HA3 0.081 4.041 3.960 -0.000 0.000 0.271 31 G C 0.377 175.166 174.900 -0.185 0.000 1.146 31 G CA 0.156 45.068 45.100 -0.314 0.000 0.961 31 G HN 0.715 nan 8.290 nan 0.000 0.549 32 G N -1.080 107.645 108.800 -0.125 0.000 2.587 32 G HA2 0.233 4.193 3.960 -0.000 0.000 0.212 32 G HA3 0.233 4.193 3.960 -0.000 0.000 0.212 32 G C -0.275 174.636 174.900 0.018 0.000 1.327 32 G CA 0.715 45.801 45.100 -0.022 0.000 0.898 32 G HN 1.421 nan 8.290 nan 0.000 0.551 33 E N -0.205 120.049 120.200 0.089 0.000 2.313 33 E HA 0.610 4.960 4.350 -0.000 0.000 0.272 33 E C -0.208 176.573 176.600 0.302 0.000 1.038 33 E CA 0.057 56.541 56.400 0.139 0.000 0.863 33 E CB 1.097 30.835 29.700 0.064 0.000 1.060 33 E HN 0.870 nan 8.360 nan 0.000 0.402 34 F N -0.771 119.182 119.950 0.005 0.000 2.686 34 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 34 F C -1.633 174.134 175.800 -0.056 0.000 1.128 34 F CA -1.584 56.438 58.000 0.037 0.000 0.946 34 F CB 0.680 39.790 39.000 0.183 0.000 1.336 34 F HN 0.336 nan 8.300 nan 0.000 0.457 35 A N 4.161 126.810 122.820 -0.285 0.000 2.316 35 A HA 0.565 4.885 4.320 -0.000 0.000 0.311 35 A C -0.422 176.791 177.584 -0.619 0.000 1.339 35 A CA -0.476 51.300 52.037 -0.436 0.000 0.960 35 A CB -0.153 18.731 19.000 -0.193 0.000 1.152 35 A HN 0.919 nan 8.150 nan 0.000 0.547 36 M N 3.855 122.826 119.600 -1.049 0.000 2.188 36 M HA 0.545 5.025 4.480 -0.000 0.000 0.357 36 M C 0.417 176.414 176.300 -0.505 0.000 1.204 36 M CA 1.082 55.851 55.300 -0.885 0.000 1.095 36 M CB 0.793 32.633 32.600 -1.266 0.000 1.604 36 M HN 1.187 nan 8.290 nan 0.000 0.464 37 G N 3.208 111.947 108.800 -0.101 0.000 2.343 37 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.465 37 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.465 37 G C -1.904 173.083 174.900 0.144 0.000 1.282 37 G CA -0.873 44.329 45.100 0.170 0.000 0.996 37 G HN 0.674 nan 8.290 nan 0.000 0.521 38 D N 0.708 121.210 120.400 0.170 0.000 2.393 38 D HA 0.587 5.227 4.640 -0.000 0.000 0.232 38 D C 1.406 177.730 176.300 0.039 0.000 1.192 38 D CA 0.651 54.718 54.000 0.112 0.000 0.882 38 D CB 0.861 41.718 40.800 0.095 0.000 1.038 38 D HN 0.936 nan 8.370 nan 0.000 0.499 39 A N 3.325 126.130 122.820 -0.024 0.000 2.178 39 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 39 A C 1.227 178.538 177.584 -0.455 0.000 1.157 39 A CA 0.891 52.766 52.037 -0.271 0.000 0.689 39 A CB -0.430 18.314 19.000 -0.427 0.000 0.787 39 A HN 0.600 nan 8.150 nan 0.000 0.465 40 F N -1.872 118.032 119.950 -0.077 0.000 2.712 40 F HA 0.360 4.887 4.527 -0.000 0.000 0.297 40 F C 1.699 177.447 175.800 -0.087 0.000 1.114 40 F CA 0.455 58.402 58.000 -0.088 0.000 1.305 40 F CB 0.225 39.153 39.000 -0.120 0.000 1.086 40 F HN 0.277 nan 8.300 nan 0.000 0.599 41 G N 1.775 110.617 108.800 0.070 0.000 2.272 41 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 41 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 41 G C 0.554 175.416 174.900 -0.064 0.000 1.067 41 G CA 0.586 45.682 45.100 -0.007 0.000 0.902 41 G HN 0.576 nan 8.290 nan 0.000 0.500 42 E N -0.667 119.477 120.200 -0.094 0.000 2.498 42 E HA 0.381 4.731 4.350 -0.000 0.000 0.203 42 E C 1.378 177.724 176.600 -0.422 0.000 1.013 42 E CA 0.020 56.292 56.400 -0.213 0.000 0.927 42 E CB 0.736 30.340 29.700 -0.161 0.000 1.012 42 E HN 0.558 nan 8.360 nan 0.000 0.482 43 G N 0.620 109.200 108.800 -0.367 0.000 2.509 43 G HA2 0.388 4.348 3.960 -0.000 0.000 0.269 43 G HA3 0.388 4.348 3.960 -0.000 0.000 0.269 43 G C -1.082 173.402 174.900 -0.694 0.000 1.416 43 G CA -0.508 44.321 45.100 -0.452 0.000 1.052 43 G HN 0.092 nan 8.290 nan 0.000 0.542 44 Y N -0.906 119.391 120.300 -0.005 0.000 2.485 44 Y HA 0.396 4.946 4.550 -0.000 0.000 0.345 44 Y C -1.349 174.555 175.900 0.007 0.000 0.998 44 Y CA -1.873 56.227 58.100 0.000 0.000 1.059 44 Y CB 1.935 40.393 38.460 -0.003 0.000 1.234 44 Y HN 0.271 nan 8.280 nan 0.000 0.461 45 P HA -0.343 nan 4.420 nan 0.000 0.219 45 P C 1.293 178.641 177.300 0.080 0.000 1.161 45 P CA 3.005 66.153 63.100 0.082 0.000 0.909 45 P CB 0.018 31.763 31.700 0.076 0.000 0.793 46 A N -0.651 122.230 122.820 0.103 0.000 2.076 46 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 46 A C 1.954 179.644 177.584 0.177 0.000 1.160 46 A CA 1.876 53.979 52.037 0.110 0.000 0.653 46 A CB -1.205 17.846 19.000 0.085 0.000 0.801 46 A HN 0.178 nan 8.150 nan 0.000 0.455 47 D N -0.660 119.835 120.400 0.158 0.000 2.269 47 D HA 0.060 4.700 4.640 -0.000 0.000 0.208 47 D C 1.373 177.757 176.300 0.140 0.000 0.963 47 D CA 1.155 55.276 54.000 0.202 0.000 0.864 47 D CB -0.259 40.614 40.800 0.122 0.000 0.936 47 D HN 0.587 nan 8.370 nan 0.000 0.505 48 G N 2.019 110.825 108.800 0.009 0.000 2.338 48 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.296 48 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.296 48 G C 0.565 175.249 174.900 -0.360 0.000 1.040 48 G CA 0.435 45.441 45.100 -0.156 0.000 1.004 48 G HN 0.339 nan 8.290 nan 0.000 0.509 49 E N -0.585 119.513 120.200 -0.170 0.000 2.481 49 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 49 E C 1.597 178.288 176.600 0.151 0.000 1.047 49 E CA 0.962 57.313 56.400 -0.081 0.000 0.867 49 E CB 0.250 29.974 29.700 0.041 0.000 0.858 49 E HN 0.739 nan 8.360 nan 0.000 0.513 50 T N -1.104 113.502 114.554 0.085 0.000 2.942 50 T HA 0.469 4.819 4.350 -0.000 0.000 0.289 50 T C -2.707 172.078 174.700 0.142 0.000 1.044 50 T CA -2.357 59.840 62.100 0.162 0.000 1.023 50 T CB 1.948 70.854 68.868 0.063 0.000 1.123 50 T HN -0.257 nan 8.240 nan 0.000 0.512 51 P HA 0.304 nan 4.420 nan 0.000 0.277 51 P C -0.202 177.219 177.300 0.203 0.000 1.240 51 P CA -0.509 62.656 63.100 0.109 0.000 0.798 51 P CB 0.574 32.290 31.700 0.027 0.000 0.979 52 V N 4.764 124.747 119.914 0.114 0.000 2.617 52 V HA 0.024 4.144 4.120 -0.000 0.000 0.304 52 V C 0.778 176.892 176.094 0.033 0.000 1.040 52 V CA 0.792 63.115 62.300 0.039 0.000 1.149 52 V CB -1.091 30.701 31.823 -0.051 0.000 0.914 52 V HN 0.793 nan 8.190 nan 0.000 0.487 53 H N 1.344 120.258 119.070 -0.260 0.000 2.894 53 H HA 0.407 4.963 4.556 -0.000 0.000 0.367 53 H C -0.660 174.466 175.328 -0.337 0.000 1.144 53 H CA -1.009 54.880 56.048 -0.266 0.000 1.180 53 H CB 1.144 30.743 29.762 -0.273 0.000 1.758 53 H HN 0.427 nan 8.280 nan 0.000 0.541 54 T N 2.712 117.110 114.554 -0.260 0.000 2.799 54 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 54 T C 0.322 174.846 174.700 -0.293 0.000 0.947 54 T CA -0.303 61.620 62.100 -0.295 0.000 1.141 54 T CB 0.231 69.011 68.868 -0.146 0.000 0.891 54 T HN 0.343 nan 8.240 nan 0.000 0.533 55 V N 4.433 124.108 119.914 -0.399 0.000 2.604 55 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 55 V C 0.131 176.218 176.094 -0.012 0.000 1.043 55 V CA -1.015 61.161 62.300 -0.207 0.000 0.888 55 V CB 2.028 33.697 31.823 -0.257 0.000 0.995 55 V HN 0.714 nan 8.190 nan 0.000 0.429 56 R N 3.504 124.009 120.500 0.008 0.000 2.343 56 R HA 0.639 4.979 4.340 -0.000 0.000 0.320 56 R C -1.702 174.595 176.300 -0.005 0.000 0.956 56 R CA -0.678 55.435 56.100 0.021 0.000 0.836 56 R CB 1.173 31.475 30.300 0.003 0.000 1.151 56 R HN 0.491 nan 8.270 nan 0.000 0.450 57 L N 4.066 125.256 121.223 -0.055 0.000 2.317 57 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 57 L C 0.327 177.158 176.870 -0.066 0.000 1.024 57 L CA -0.470 54.300 54.840 -0.117 0.000 0.810 57 L CB 1.541 43.425 42.059 -0.291 0.000 1.240 57 L HN 0.603 nan 8.230 nan 0.000 0.427 58 R N 3.655 124.144 120.500 -0.019 0.000 2.615 58 R HA 0.316 4.656 4.340 -0.000 0.000 0.270 58 R C -2.108 174.255 176.300 0.104 0.000 1.081 58 R CA -1.470 54.648 56.100 0.029 0.000 1.154 58 R CB 0.063 30.389 30.300 0.043 0.000 1.063 58 R HN 0.429 nan 8.270 nan 0.000 0.519 59 P HA -0.062 nan 4.420 nan 0.000 0.265 59 P C -1.060 176.338 177.300 0.162 0.000 1.187 59 P CA 0.634 63.759 63.100 0.041 0.000 0.766 59 P CB 0.273 31.949 31.700 -0.039 0.000 0.820 60 F N -0.829 119.039 119.950 -0.135 0.000 2.741 60 F HA 0.539 5.065 4.527 -0.000 0.000 0.313 60 F C -0.991 174.700 175.800 -0.183 0.000 1.153 60 F CA -1.096 56.862 58.000 -0.071 0.000 0.931 60 F CB 0.960 39.962 39.000 0.002 0.000 1.335 60 F HN 0.248 nan 8.300 nan 0.000 0.460 61 H N 1.482 120.596 119.070 0.074 0.000 2.499 61 H HA 0.752 5.308 4.556 -0.000 0.000 0.340 61 H C -1.148 174.253 175.328 0.121 0.000 1.148 61 H CA -0.715 55.318 56.048 -0.025 0.000 1.215 61 H CB 2.880 32.656 29.762 0.022 0.000 1.529 61 H HN 0.805 nan 8.280 nan 0.000 0.510 62 I N 1.773 122.430 120.570 0.145 0.000 2.656 62 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 62 I C -0.917 175.280 176.117 0.134 0.000 1.144 62 I CA -0.816 60.602 61.300 0.197 0.000 1.038 62 I CB 2.130 40.275 38.000 0.241 0.000 1.244 62 I HN 0.457 nan 8.210 nan 0.000 0.420 63 D N 5.672 126.162 120.400 0.151 0.000 2.493 63 D HA -0.027 4.613 4.640 -0.000 0.000 0.240 63 D C 1.091 177.460 176.300 0.116 0.000 1.142 63 D CA 0.366 54.440 54.000 0.122 0.000 0.872 63 D CB 0.979 41.847 40.800 0.115 0.000 1.173 63 D HN 0.631 nan 8.370 nan 0.000 0.467 64 E N 0.618 120.895 120.200 0.129 0.000 2.150 64 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 64 E C 0.607 177.368 176.600 0.268 0.000 0.985 64 E CA 0.610 57.134 56.400 0.207 0.000 0.814 64 E CB -0.063 29.797 29.700 0.266 0.000 0.752 64 E HN 0.457 nan 8.360 nan 0.000 0.466 65 T N -1.947 112.694 114.554 0.145 0.000 2.916 65 T HA 0.701 5.051 4.350 -0.000 0.000 0.292 65 T C -0.069 174.657 174.700 0.043 0.000 1.064 65 T CA -0.612 61.542 62.100 0.090 0.000 1.011 65 T CB 1.862 70.708 68.868 -0.037 0.000 1.152 65 T HN 0.245 nan 8.240 nan 0.000 0.510 66 A N 1.291 124.126 122.820 0.025 0.000 2.425 66 A HA 0.536 4.855 4.320 -0.000 0.000 0.242 66 A C 0.525 178.002 177.584 -0.179 0.000 1.077 66 A CA -0.590 51.415 52.037 -0.054 0.000 0.781 66 A CB -0.245 18.750 19.000 -0.008 0.000 1.020 66 A HN 0.967 nan 8.150 nan 0.000 0.494 67 V N 2.592 122.251 119.914 -0.426 0.000 2.540 67 V HA 0.197 4.317 4.120 -0.000 0.000 0.297 67 V C 1.284 177.190 176.094 -0.313 0.000 1.024 67 V CA 0.541 62.529 62.300 -0.520 0.000 1.105 67 V CB -0.015 31.095 31.823 -1.190 0.000 0.938 67 V HN 1.102 nan 8.190 nan 0.000 0.482 68 T N 2.032 116.496 114.554 -0.150 0.000 2.816 68 T HA 0.190 4.539 4.350 -0.000 0.000 0.282 68 T C 1.188 175.909 174.700 0.034 0.000 0.993 68 T CA -0.624 61.453 62.100 -0.037 0.000 0.994 68 T CB 0.679 69.549 68.868 0.002 0.000 1.025 68 T HN 0.504 nan 8.240 nan 0.000 0.529 69 N N 0.816 119.585 118.700 0.114 0.000 2.069 69 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 69 N C 2.249 177.908 175.510 0.248 0.000 1.031 69 N CA 1.681 54.866 53.050 0.225 0.000 0.852 69 N CB -1.056 37.576 38.487 0.242 0.000 1.018 69 N HN 0.833 nan 8.380 nan 0.000 0.423 70 A N 1.778 124.705 122.820 0.179 0.000 1.883 70 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 70 A C 2.266 179.961 177.584 0.185 0.000 1.186 70 A CA 1.227 53.367 52.037 0.172 0.000 0.624 70 A CB -0.258 18.815 19.000 0.122 0.000 0.822 70 A HN 0.115 nan 8.150 nan 0.000 0.444 71 R N -1.666 118.936 120.500 0.171 0.000 2.075 71 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 71 R C 1.882 178.370 176.300 0.312 0.000 1.126 71 R CA 1.249 57.493 56.100 0.241 0.000 0.963 71 R CB -1.281 29.148 30.300 0.216 0.000 0.858 71 R HN 0.618 nan 8.270 nan 0.000 0.435 72 F N 1.426 121.378 119.950 0.003 0.000 2.171 72 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 72 F C 2.177 177.889 175.800 -0.148 0.000 1.090 72 F CA 1.242 59.196 58.000 -0.078 0.000 1.293 72 F CB -0.210 38.609 39.000 -0.303 0.000 1.013 72 F HN 0.052 nan 8.300 nan 0.000 0.486 73 A N 0.019 122.863 122.820 0.039 0.000 1.972 73 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 73 A C 2.367 179.968 177.584 0.028 0.000 1.169 73 A CA 1.579 53.682 52.037 0.110 0.000 0.635 73 A CB -1.379 17.855 19.000 0.391 0.000 0.810 73 A HN 0.437 nan 8.150 nan 0.000 0.446 74 A N -0.922 121.933 122.820 0.058 0.000 1.898 74 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 74 A C 1.996 179.420 177.584 -0.268 0.000 1.181 74 A CA 1.507 53.569 52.037 0.042 0.000 0.620 74 A CB -0.705 18.432 19.000 0.227 0.000 0.819 74 A HN 0.754 nan 8.150 nan 0.000 0.442 75 F N 1.087 120.629 119.950 -0.680 0.000 2.095 75 F HA -0.171 4.356 4.527 0.000 0.000 0.298 75 F C 2.113 177.309 175.800 -1.006 0.000 1.104 75 F CA 2.083 59.217 58.000 -1.444 0.000 1.232 75 F CB -0.602 37.804 39.000 -0.990 0.000 0.987 75 F HN 0.018 nan 8.300 nan 0.000 0.475 76 V N 0.878 120.178 119.914 -1.023 0.000 2.358 76 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 76 V C 2.540 178.383 176.094 -0.417 0.000 1.047 76 V CA 2.233 64.080 62.300 -0.756 0.000 1.035 76 V CB -0.851 30.793 31.823 -0.298 0.000 0.658 76 V HN 0.351 nan 8.190 nan 0.000 0.452 77 K N 0.314 120.560 120.400 -0.257 0.000 2.063 77 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 77 K C 2.135 178.640 176.600 -0.159 0.000 1.048 77 K CA 1.667 57.881 56.287 -0.122 0.000 0.928 77 K CB -0.302 32.182 32.500 -0.027 0.000 0.713 77 K HN 0.445 nan 8.250 nan 0.000 0.442 78 A N 0.052 122.718 122.820 -0.257 0.000 1.968 78 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 78 A C 1.988 179.450 177.584 -0.202 0.000 1.169 78 A CA 1.909 53.856 52.037 -0.150 0.000 0.638 78 A CB -0.441 18.564 19.000 0.007 0.000 0.812 78 A HN 0.587 nan 8.150 nan 0.000 0.446 79 T N -5.732 108.561 114.554 -0.435 0.000 2.969 79 T HA 0.412 4.762 4.350 -0.000 0.000 0.250 79 T C 1.440 175.988 174.700 -0.254 0.000 1.021 79 T CA 1.115 62.998 62.100 -0.362 0.000 1.003 79 T CB 0.179 68.679 68.868 -0.613 0.000 1.040 79 T HN 1.628 nan 8.240 nan 0.000 0.492 80 G N 1.679 110.322 108.800 -0.262 0.000 2.153 80 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 80 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 80 G C -0.034 174.778 174.900 -0.147 0.000 0.994 80 G CA 0.425 45.432 45.100 -0.154 0.000 0.698 80 G HN 1.063 nan 8.290 nan 0.000 0.521 81 H N 0.156 118.995 119.070 -0.384 0.000 3.094 81 H HA 0.356 4.912 4.556 -0.000 0.000 0.320 81 H C 0.773 176.045 175.328 -0.094 0.000 1.000 81 H CA 0.849 56.713 56.048 -0.307 0.000 1.413 81 H CB 0.662 30.037 29.762 -0.645 0.000 1.405 81 H HN 0.808 nan 8.280 nan 0.000 0.586 82 V N 3.576 123.199 119.914 -0.485 0.000 2.370 82 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 82 V C 0.509 176.392 176.094 -0.352 0.000 1.023 82 V CA -0.374 61.775 62.300 -0.252 0.000 0.857 82 V CB 0.837 32.591 31.823 -0.115 0.000 0.985 82 V HN 0.981 nan 8.190 nan 0.000 0.443 83 T N 0.670 115.249 114.554 0.041 0.000 2.856 83 T HA 0.136 4.486 4.350 -0.000 0.000 0.306 83 T C 0.722 175.517 174.700 0.158 0.000 1.062 83 T CA 0.173 62.411 62.100 0.229 0.000 1.083 83 T CB 0.751 69.920 68.868 0.500 0.000 0.984 83 T HN 0.701 nan 8.240 nan 0.000 0.542 84 D N 1.187 121.699 120.400 0.188 0.000 2.182 84 D HA -0.090 4.549 4.640 -0.000 0.000 0.201 84 D C 2.348 178.770 176.300 0.204 0.000 0.986 84 D CA 1.570 55.666 54.000 0.160 0.000 0.847 84 D CB -0.683 40.197 40.800 0.134 0.000 0.942 84 D HN 0.769 nan 8.370 nan 0.000 0.467 85 A N 1.170 124.135 122.820 0.242 0.000 1.883 85 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 85 A C 2.085 179.793 177.584 0.207 0.000 1.186 85 A CA 1.671 53.865 52.037 0.261 0.000 0.624 85 A CB -0.571 18.609 19.000 0.300 0.000 0.822 85 A HN 0.232 nan 8.150 nan 0.000 0.444 86 E N -0.757 119.529 120.200 0.144 0.000 2.150 86 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 86 E C 2.350 178.969 176.600 0.030 0.000 0.985 86 E CA 0.852 57.262 56.400 0.016 0.000 0.814 86 E CB -0.116 29.561 29.700 -0.039 0.000 0.752 86 E HN 0.544 nan 8.360 nan 0.000 0.466 87 R N -0.047 120.500 120.500 0.079 0.000 2.066 87 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 87 R C 2.210 178.575 176.300 0.107 0.000 1.131 87 R CA 1.112 57.256 56.100 0.074 0.000 0.955 87 R CB -0.402 29.951 30.300 0.088 0.000 0.851 87 R HN 0.151 nan 8.270 nan 0.000 0.432 88 F N 0.501 120.464 119.950 0.023 0.000 2.216 88 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 88 F C 1.570 177.380 175.800 0.015 0.000 1.085 88 F CA 1.868 59.884 58.000 0.026 0.000 1.326 88 F CB -0.041 38.986 39.000 0.045 0.000 1.027 88 F HN 0.321 nan 8.300 nan 0.000 0.497 89 G N -0.512 108.303 108.800 0.024 0.000 2.194 89 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 89 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 89 G C 0.314 175.217 174.900 0.005 0.000 0.987 89 G CA 0.487 45.551 45.100 -0.061 0.000 0.635 89 G HN 1.014 nan 8.290 nan 0.000 0.520 90 S N -1.619 114.174 115.700 0.155 0.000 2.625 90 S HA 0.873 5.342 4.470 -0.000 0.000 0.271 90 S C -0.782 173.998 174.600 0.300 0.000 1.161 90 S CA 0.542 58.863 58.200 0.202 0.000 0.820 90 S CB 2.182 65.486 63.200 0.172 0.000 1.137 90 S HN 1.605 nan 8.310 nan 0.000 0.470 91 S N -0.662 115.155 115.700 0.196 0.000 2.596 91 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 91 S C -1.221 173.529 174.600 0.251 0.000 1.155 91 S CA -0.238 58.083 58.200 0.201 0.000 0.827 91 S CB 1.334 64.612 63.200 0.130 0.000 1.130 91 S HN 1.732 nan 8.310 nan 0.000 0.467 92 A N 1.934 124.934 122.820 0.301 0.000 2.354 92 A HA 0.650 4.970 4.320 -0.000 0.000 0.281 92 A C -0.698 177.292 177.584 0.676 0.000 1.174 92 A CA -0.256 51.990 52.037 0.347 0.000 0.828 92 A CB -0.018 18.976 19.000 -0.010 0.000 1.099 92 A HN 0.715 nan 8.150 nan 0.000 0.516 93 V N 3.432 123.774 119.914 0.713 0.000 2.540 93 V HA 0.304 4.424 4.120 -0.000 0.000 0.302 93 V C -0.236 176.234 176.094 0.628 0.000 1.035 93 V CA -0.591 62.136 62.300 0.712 0.000 0.873 93 V CB 1.437 33.530 31.823 0.449 0.000 0.992 93 V HN 0.827 nan 8.190 nan 0.000 0.428 94 F N 4.383 124.506 119.950 0.287 0.000 2.578 94 F HA 0.160 4.687 4.527 -0.000 0.000 0.376 94 F C 1.817 177.670 175.800 0.088 0.000 1.085 94 F CA 0.251 58.200 58.000 -0.084 0.000 1.260 94 F CB 0.490 39.372 39.000 -0.197 0.000 1.095 94 F HN 0.850 nan 8.300 nan 0.000 0.573 95 H N 3.813 122.467 119.070 -0.693 0.000 2.394 95 H HA -0.222 4.334 4.556 -0.000 0.000 0.297 95 H C 1.491 176.712 175.328 -0.177 0.000 1.113 95 H CA 2.269 58.090 56.048 -0.377 0.000 1.277 95 H CB -0.439 29.072 29.762 -0.418 0.000 1.370 95 H HN 0.683 nan 8.280 nan 0.000 0.506 96 L N 1.081 121.828 121.223 -0.793 0.000 2.275 96 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 96 L C 1.903 178.746 176.870 -0.044 0.000 1.119 96 L CA 1.019 55.644 54.840 -0.359 0.000 0.790 96 L CB -0.016 41.956 42.059 -0.144 0.000 0.919 96 L HN 0.531 nan 8.230 nan 0.000 0.443 97 V N -4.933 115.025 119.914 0.074 0.000 3.578 97 V HA 0.198 4.318 4.120 -0.000 0.000 0.290 97 V C 0.942 177.097 176.094 0.102 0.000 1.376 97 V CA -0.472 61.891 62.300 0.106 0.000 1.083 97 V CB 0.002 31.925 31.823 0.168 0.000 0.911 97 V HN -0.064 nan 8.190 nan 0.000 0.433 98 V N 2.520 122.490 119.914 0.092 0.000 2.557 98 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 98 V C 0.923 177.056 176.094 0.066 0.000 1.026 98 V CA 1.156 63.515 62.300 0.098 0.000 1.137 98 V CB 0.452 32.329 31.823 0.091 0.000 0.917 98 V HN 0.706 nan 8.190 nan 0.000 0.484 99 A N 4.989 127.849 122.820 0.066 0.000 2.978 99 A HA 0.829 5.149 4.320 -0.000 0.000 0.341 99 A C 0.025 177.632 177.584 0.039 0.000 1.105 99 A CA 0.201 52.264 52.037 0.042 0.000 0.819 99 A CB 0.514 19.534 19.000 0.033 0.000 1.080 99 A HN 1.336 nan 8.150 nan 0.000 0.476 100 A N 2.288 125.131 122.820 0.037 0.000 2.594 100 A HA 0.913 5.233 4.320 -0.000 0.000 0.295 100 A C -3.147 174.453 177.584 0.027 0.000 1.071 100 A CA -1.355 50.703 52.037 0.035 0.000 0.685 100 A CB 1.012 20.041 19.000 0.047 0.000 1.285 100 A HN 0.398 nan 8.150 nan 0.000 0.405 101 P HA 0.149 nan 4.420 nan 0.000 0.271 101 P C -0.267 177.045 177.300 0.019 0.000 1.233 101 P CA 0.026 63.136 63.100 0.016 0.000 0.789 101 P CB 0.640 32.347 31.700 0.012 0.000 0.951 102 D N 0.889 121.298 120.400 0.016 0.000 2.149 102 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 102 D C 2.020 178.329 176.300 0.015 0.000 0.990 102 D CA 1.894 55.904 54.000 0.016 0.000 0.839 102 D CB -0.726 40.081 40.800 0.012 0.000 0.948 102 D HN 0.426 nan 8.370 nan 0.000 0.460 103 A N 0.969 123.796 122.820 0.011 0.000 1.948 103 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 103 A C 1.636 179.226 177.584 0.010 0.000 1.177 103 A CA 1.801 53.843 52.037 0.008 0.000 0.636 103 A CB -0.326 18.676 19.000 0.004 0.000 0.815 103 A HN 0.056 nan 8.150 nan 0.000 0.449 104 D N -0.907 119.503 120.400 0.017 0.000 2.355 104 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 104 D C 0.128 176.449 176.300 0.035 0.000 1.004 104 D CA 0.204 54.218 54.000 0.022 0.000 0.880 104 D CB 0.034 40.850 40.800 0.026 0.000 0.911 104 D HN 0.160 nan 8.370 nan 0.000 0.528 105 V N 2.219 122.154 119.914 0.036 0.000 2.405 105 V HA 0.066 4.186 4.120 -0.000 0.000 0.264 105 V C 1.554 177.670 176.094 0.037 0.000 1.048 105 V CA 0.029 62.356 62.300 0.045 0.000 0.966 105 V CB 1.223 33.071 31.823 0.043 0.000 1.015 105 V HN 0.055 nan 8.190 nan 0.000 0.477 106 L N 4.274 125.525 121.223 0.047 0.000 2.354 106 L HA 0.462 4.802 4.340 -0.000 0.000 0.212 106 L C 1.168 178.059 176.870 0.036 0.000 1.091 106 L CA 0.937 55.799 54.840 0.037 0.000 0.828 106 L CB -0.065 42.020 42.059 0.044 0.000 0.973 106 L HN 0.870 nan 8.230 nan 0.000 0.461 107 G N -0.593 108.234 108.800 0.044 0.000 2.352 107 G HA2 0.169 4.128 3.960 -0.000 0.000 0.283 107 G HA3 0.169 4.128 3.960 -0.000 0.000 0.283 107 G C -1.418 173.508 174.900 0.043 0.000 1.308 107 G CA -0.107 45.013 45.100 0.033 0.000 0.892 107 G HN 0.065 nan 8.290 nan 0.000 0.504 108 S N -1.029 114.683 115.700 0.020 0.000 2.599 108 S HA 0.867 5.337 4.470 -0.000 0.000 0.287 108 S C 0.185 174.779 174.600 -0.010 0.000 1.105 108 S CA 0.142 58.351 58.200 0.014 0.000 0.899 108 S CB 1.652 64.831 63.200 -0.035 0.000 1.100 108 S HN 2.363 nan 8.310 nan 0.000 0.482 109 A N 0.885 123.699 122.820 -0.010 0.000 2.546 109 A HA 0.574 4.893 4.320 -0.000 0.000 0.243 109 A C 1.456 178.972 177.584 -0.113 0.000 1.063 109 A CA 0.006 52.012 52.037 -0.052 0.000 0.757 109 A CB -0.591 18.379 19.000 -0.050 0.000 0.991 109 A HN 1.583 nan 8.150 nan 0.000 0.503 110 A N 3.001 125.770 122.820 -0.084 0.000 1.902 110 A HA 0.082 4.401 4.320 -0.000 0.000 0.217 110 A C 2.099 179.613 177.584 -0.117 0.000 1.181 110 A CA 2.114 54.101 52.037 -0.084 0.000 0.623 110 A CB -0.888 18.082 19.000 -0.051 0.000 0.818 110 A HN 1.360 nan 8.150 nan 0.000 0.443 111 G N -1.748 106.978 108.800 -0.124 0.000 2.683 111 G HA2 0.380 4.340 3.960 -0.000 0.000 0.213 111 G HA3 0.380 4.340 3.960 -0.000 0.000 0.213 111 G C 0.477 175.223 174.900 -0.257 0.000 1.142 111 G CA 0.874 45.899 45.100 -0.125 0.000 0.793 111 G HN 1.095 nan 8.290 nan 0.000 0.534 112 A N 0.786 123.344 122.820 -0.437 0.000 2.943 112 A HA 0.651 4.970 4.320 -0.000 0.000 0.327 112 A C -1.714 175.203 177.584 -1.112 0.000 1.141 112 A CA -1.001 50.375 52.037 -1.101 0.000 0.773 112 A CB 1.359 19.967 19.000 -0.654 0.000 1.143 112 A HN 0.015 nan 8.150 nan 0.000 0.463 113 P HA -0.099 nan 4.420 nan 0.000 0.234 113 P C 0.860 177.920 177.300 -0.399 0.000 1.167 113 P CA 0.658 63.489 63.100 -0.447 0.000 0.763 113 P CB -0.262 31.288 31.700 -0.250 0.000 0.835 114 W N -2.386 118.737 121.300 -0.296 0.000 2.699 114 W HA 0.178 4.837 4.660 -0.000 0.000 0.249 114 W C 0.218 176.483 176.519 -0.424 0.000 1.280 114 W CA -0.796 56.185 57.345 -0.606 0.000 1.345 114 W CB -1.563 27.454 29.460 -0.739 0.000 1.128 114 W HN -0.203 nan 8.180 nan 0.000 0.642 115 W N 2.261 123.436 121.300 -0.208 0.000 2.332 115 W HA 0.370 5.030 4.660 -0.000 0.000 0.306 115 W C -0.212 176.297 176.519 -0.016 0.000 1.149 115 W CA -0.957 56.395 57.345 0.012 0.000 1.271 115 W CB 0.600 30.053 29.460 -0.011 0.000 1.243 115 W HN -0.414 nan 8.180 nan 0.000 0.459 116 I N 4.519 125.296 120.570 0.345 0.000 2.377 116 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 116 I C -0.103 176.163 176.117 0.248 0.000 0.987 116 I CA -1.317 60.112 61.300 0.215 0.000 1.185 116 I CB 0.829 38.925 38.000 0.159 0.000 1.341 116 I HN 0.358 nan 8.210 nan 0.000 0.455 117 N N 5.747 124.553 118.700 0.177 0.000 2.401 117 N HA 0.219 4.959 4.740 -0.000 0.000 0.255 117 N C -0.561 175.036 175.510 0.146 0.000 1.110 117 N CA -0.071 53.083 53.050 0.174 0.000 0.949 117 N CB 1.655 40.234 38.487 0.155 0.000 1.110 117 N HN 0.261 nan 8.380 nan 0.000 0.490 118 V N 2.993 123.000 119.914 0.155 0.000 2.357 118 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 118 V C 0.799 176.945 176.094 0.088 0.000 1.018 118 V CA -0.948 61.420 62.300 0.114 0.000 0.841 118 V CB 1.617 33.515 31.823 0.125 0.000 0.991 118 V HN 0.519 nan 8.190 nan 0.000 0.437 119 R N 3.246 123.782 120.500 0.059 0.000 2.522 119 R HA 0.316 4.656 4.340 -0.000 0.000 0.284 119 R C 1.279 177.601 176.300 0.037 0.000 1.032 119 R CA 1.303 57.424 56.100 0.034 0.000 1.049 119 R CB 0.180 30.485 30.300 0.009 0.000 0.956 119 R HN 1.162 nan 8.270 nan 0.000 0.422 120 G N 2.137 110.958 108.800 0.035 0.000 2.179 120 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.260 120 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.260 120 G C 0.075 175.062 174.900 0.145 0.000 0.977 120 G CA 0.208 45.342 45.100 0.056 0.000 0.641 120 G HN 0.919 nan 8.290 nan 0.000 0.533 121 A N 1.663 124.523 122.820 0.067 0.000 2.451 121 A HA 0.648 4.968 4.320 -0.000 0.000 0.266 121 A C 0.608 178.129 177.584 -0.106 0.000 1.119 121 A CA 0.876 52.883 52.037 -0.051 0.000 0.786 121 A CB -0.001 18.931 19.000 -0.114 0.000 1.061 121 A HN 1.628 nan 8.150 nan 0.000 0.503 122 H N 0.553 119.463 119.070 -0.267 0.000 2.950 122 H HA 0.199 4.755 4.556 -0.000 0.000 0.272 122 H C 0.850 176.240 175.328 0.104 0.000 1.495 122 H CA -0.310 55.687 56.048 -0.084 0.000 1.183 122 H CB -0.293 29.488 29.762 0.031 0.000 1.867 122 H HN 0.736 nan 8.280 nan 0.000 0.597 123 W N 1.436 122.806 121.300 0.118 0.000 2.321 123 W HA -0.083 4.577 4.660 -0.000 0.000 0.306 123 W C 1.137 177.610 176.519 -0.078 0.000 1.217 123 W CA 1.249 58.643 57.345 0.082 0.000 1.257 123 W CB -0.882 28.642 29.460 0.106 0.000 1.145 123 W HN 0.482 nan 8.180 nan 0.000 0.509 124 R N 0.589 120.320 120.500 -1.281 0.000 2.148 124 R HA 0.019 4.359 4.340 -0.000 0.000 0.223 124 R C 0.880 176.821 176.300 -0.598 0.000 1.088 124 R CA 1.007 56.463 56.100 -1.072 0.000 0.985 124 R CB -0.149 29.464 30.300 -1.145 0.000 0.880 124 R HN 0.083 nan 8.270 nan 0.000 0.451 125 R N 0.472 120.568 120.500 -0.673 0.000 2.644 125 R HA 0.178 4.518 4.340 -0.000 0.000 0.271 125 R C -2.231 173.987 176.300 -0.137 0.000 1.687 125 R CA -1.263 54.654 56.100 -0.305 0.000 1.655 125 R CB 1.417 31.583 30.300 -0.224 0.000 1.285 125 R HN 0.046 nan 8.270 nan 0.000 0.643 126 P HA -0.057 nan 4.420 nan 0.000 0.230 126 P C 0.169 177.673 177.300 0.341 0.000 1.158 126 P CA 1.034 64.311 63.100 0.294 0.000 0.769 126 P CB 0.552 32.420 31.700 0.280 0.000 0.807 127 E N -1.042 119.260 120.200 0.169 0.000 2.539 127 E HA 0.408 4.758 4.350 -0.000 0.000 0.215 127 E C 0.838 177.507 176.600 0.115 0.000 0.965 127 E CA 0.227 56.731 56.400 0.173 0.000 1.019 127 E CB 0.802 30.578 29.700 0.126 0.000 1.059 127 E HN 0.198 nan 8.360 nan 0.000 0.496 128 G N 0.155 108.993 108.800 0.065 0.000 2.353 128 G HA2 0.122 4.082 3.960 -0.000 0.000 0.424 128 G HA3 0.122 4.082 3.960 -0.000 0.000 0.424 128 G C 0.407 175.321 174.900 0.023 0.000 1.320 128 G CA -0.451 44.678 45.100 0.047 0.000 0.995 128 G HN 0.120 nan 8.290 nan 0.000 0.580 129 A N -0.558 122.278 122.820 0.026 0.000 2.076 129 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 129 A C 1.927 179.513 177.584 0.004 0.000 1.160 129 A CA 1.945 53.992 52.037 0.017 0.000 0.653 129 A CB -0.247 18.765 19.000 0.018 0.000 0.801 129 A HN 0.581 nan 8.150 nan 0.000 0.455 130 R N 0.195 120.700 120.500 0.007 0.000 2.721 130 R HA 0.184 4.524 4.340 -0.000 0.000 0.296 130 R C -0.218 176.079 176.300 -0.003 0.000 1.174 130 R CA 0.505 56.606 56.100 0.002 0.000 1.129 130 R CB 0.034 30.338 30.300 0.007 0.000 1.316 130 R HN 0.561 nan 8.270 nan 0.000 0.571 131 S N -0.303 115.390 115.700 -0.012 0.000 2.627 131 S HA 0.622 5.092 4.470 -0.000 0.000 0.283 131 S C -1.187 173.383 174.600 -0.049 0.000 1.127 131 S CA -0.979 57.209 58.200 -0.021 0.000 0.863 131 S CB 2.535 65.734 63.200 -0.002 0.000 1.121 131 S HN 0.193 nan 8.310 nan 0.000 0.479 132 D N -1.106 119.260 120.400 -0.056 0.000 2.665 132 D HA 0.392 5.032 4.640 -0.000 0.000 0.287 132 D C 0.115 176.372 176.300 -0.072 0.000 1.266 132 D CA -0.802 53.151 54.000 -0.079 0.000 0.830 132 D CB 0.282 41.043 40.800 -0.066 0.000 1.356 132 D HN 0.733 nan 8.370 nan 0.000 0.437 133 I N -2.381 118.148 120.570 -0.069 0.000 3.927 133 I HA 0.242 4.411 4.170 -0.000 0.000 0.332 133 I C 1.263 177.367 176.117 -0.022 0.000 1.485 133 I CA -0.148 61.127 61.300 -0.042 0.000 1.131 133 I CB 0.143 38.153 38.000 0.017 0.000 1.092 133 I HN 0.477 nan 8.210 nan 0.000 0.410 134 T N -1.358 113.180 114.554 -0.027 0.000 2.803 134 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 134 T C 1.670 176.361 174.700 -0.013 0.000 1.052 134 T CA 1.455 63.550 62.100 -0.009 0.000 1.136 134 T CB -0.675 68.186 68.868 -0.012 0.000 0.864 134 T HN 0.513 nan 8.240 nan 0.000 0.467 135 G N 0.346 109.122 108.800 -0.041 0.000 3.189 135 G HA2 0.279 4.238 3.960 -0.000 0.000 0.225 135 G HA3 0.279 4.238 3.960 -0.000 0.000 0.225 135 G C 0.903 175.754 174.900 -0.081 0.000 1.159 135 G CA -0.695 44.377 45.100 -0.048 0.000 0.763 135 G HN 0.477 nan 8.290 nan 0.000 0.549 136 R N 0.394 120.835 120.500 -0.099 0.000 2.772 136 R HA 0.176 4.516 4.340 -0.000 0.000 0.358 136 R C -1.657 174.663 176.300 0.033 0.000 1.143 136 R CA -1.181 54.824 56.100 -0.158 0.000 1.153 136 R CB 1.279 31.291 30.300 -0.480 0.000 1.329 136 R HN 0.118 nan 8.270 nan 0.000 0.615 137 P HA -0.116 nan 4.420 nan 0.000 0.219 137 P C 0.068 177.432 177.300 0.106 0.000 1.150 137 P CA 1.225 64.384 63.100 0.097 0.000 0.814 137 P CB 0.224 31.969 31.700 0.076 0.000 0.787 138 N N -1.796 116.972 118.700 0.112 0.000 2.235 138 N HA 0.041 4.781 4.740 -0.000 0.000 0.209 138 N C 0.425 175.973 175.510 0.064 0.000 1.122 138 N CA -0.198 52.889 53.050 0.060 0.000 0.845 138 N CB -0.147 38.337 38.487 -0.006 0.000 1.004 138 N HN 0.311 nan 8.380 nan 0.000 0.499 139 H N 1.128 120.182 119.070 -0.027 0.000 2.547 139 H HA 0.157 4.713 4.556 -0.000 0.000 0.362 139 H C -2.162 173.158 175.328 -0.014 0.000 1.181 139 H CA -1.720 54.310 56.048 -0.030 0.000 1.376 139 H CB 0.842 30.594 29.762 -0.017 0.000 1.488 139 H HN 0.036 nan 8.280 nan 0.000 0.583 140 P HA -0.058 nan 4.420 nan 0.000 0.271 140 P C 0.093 177.432 177.300 0.065 0.000 1.216 140 P CA -0.020 63.096 63.100 0.027 0.000 0.771 140 P CB 1.012 32.730 31.700 0.030 0.000 0.864 141 V N 4.863 124.774 119.914 -0.005 0.000 2.673 141 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 141 V C 0.478 176.597 176.094 0.042 0.000 1.046 141 V CA 0.391 62.690 62.300 -0.003 0.000 1.126 141 V CB 0.622 32.303 31.823 -0.236 0.000 0.934 141 V HN 0.473 nan 8.190 nan 0.000 0.487 142 V N 4.131 124.111 119.914 0.110 0.000 3.145 142 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 142 V C 0.347 176.545 176.094 0.172 0.000 1.238 142 V CA -0.653 61.706 62.300 0.098 0.000 1.066 142 V CB 1.559 33.404 31.823 0.037 0.000 1.144 142 V HN 0.970 nan 8.190 nan 0.000 0.465 143 H N -1.146 118.066 119.070 0.236 0.000 2.791 143 H HA -0.116 4.440 4.556 -0.000 0.000 0.302 143 H C -0.154 175.324 175.328 0.251 0.000 1.198 143 H CA 0.974 57.172 56.048 0.250 0.000 1.145 143 H CB -1.567 28.364 29.762 0.281 0.000 1.385 143 H HN 1.101 nan 8.280 nan 0.000 0.409 144 V N -0.898 119.191 119.914 0.291 0.000 2.448 144 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 144 V C 0.854 177.162 176.094 0.357 0.000 1.025 144 V CA -0.315 62.123 62.300 0.231 0.000 0.859 144 V CB 2.143 33.989 31.823 0.038 0.000 0.988 144 V HN 0.393 nan 8.190 nan 0.000 0.431 145 S N 3.460 119.296 115.700 0.226 0.000 2.634 145 S HA 0.238 4.707 4.470 -0.000 0.000 0.261 145 S C 0.537 174.857 174.600 -0.467 0.000 1.271 145 S CA 0.073 58.349 58.200 0.127 0.000 0.985 145 S CB 0.712 63.958 63.200 0.075 0.000 0.968 145 S HN 1.053 nan 8.310 nan 0.000 0.568 146 W N 1.565 122.008 121.300 -1.427 0.000 2.342 146 W HA -0.117 4.543 4.660 -0.000 0.000 0.297 146 W C 1.804 177.843 176.519 -0.800 0.000 1.213 146 W CA 1.777 58.062 57.345 -1.767 0.000 1.251 146 W CB -0.445 27.959 29.460 -1.760 0.000 1.136 146 W HN 0.709 nan 8.180 nan 0.000 0.526 147 N N 0.475 119.016 118.700 -0.265 0.000 2.142 147 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 147 N C 1.133 176.523 175.510 -0.200 0.000 1.023 147 N CA 1.898 54.856 53.050 -0.153 0.000 0.852 147 N CB -0.836 37.681 38.487 0.050 0.000 0.998 147 N HN 0.237 nan 8.380 nan 0.000 0.424 148 D N 1.236 121.569 120.400 -0.112 0.000 2.117 148 D HA -0.051 4.588 4.640 -0.000 0.000 0.198 148 D C 1.896 177.990 176.300 -0.345 0.000 0.982 148 D CA 0.958 54.969 54.000 0.018 0.000 0.828 148 D CB -0.307 40.647 40.800 0.256 0.000 0.967 148 D HN 0.196 nan 8.370 nan 0.000 0.464 149 A N 0.736 123.109 122.820 -0.744 0.000 1.858 149 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 149 A C 2.416 179.468 177.584 -0.886 0.000 1.190 149 A CA 2.321 53.519 52.037 -1.398 0.000 0.617 149 A CB -1.083 17.079 19.000 -1.398 0.000 0.827 149 A HN 0.209 nan 8.150 nan 0.000 0.443 150 T N 0.383 114.403 114.554 -0.890 0.000 2.684 150 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 150 T C 2.185 176.623 174.700 -0.436 0.000 1.036 150 T CA 1.851 63.511 62.100 -0.734 0.000 1.148 150 T CB -0.499 67.732 68.868 -1.062 0.000 0.863 150 T HN 0.617 nan 8.240 nan 0.000 0.436 151 A N 0.300 122.891 122.820 -0.381 0.000 1.930 151 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 151 A C 2.081 179.359 177.584 -0.510 0.000 1.175 151 A CA 1.541 53.419 52.037 -0.265 0.000 0.627 151 A CB -0.976 17.951 19.000 -0.122 0.000 0.815 151 A HN 0.629 nan 8.150 nan 0.000 0.443 152 Y N 0.666 120.402 120.300 -0.941 0.000 2.145 152 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 152 Y C 2.628 178.262 175.900 -0.443 0.000 1.145 152 Y CA 1.493 58.810 58.100 -1.305 0.000 1.148 152 Y CB -0.541 37.516 38.460 -0.672 0.000 0.981 152 Y HN 0.306 nan 8.280 nan 0.000 0.507 153 A N 0.729 123.469 122.820 -0.133 0.000 1.865 153 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 153 A C 2.337 179.825 177.584 -0.161 0.000 1.191 153 A CA 1.960 53.971 52.037 -0.045 0.000 0.623 153 A CB -0.990 18.032 19.000 0.037 0.000 0.826 153 A HN 0.573 nan 8.150 nan 0.000 0.444 154 R N -1.607 118.798 120.500 -0.159 0.000 2.115 154 R HA -0.270 4.070 4.340 -0.000 0.000 0.239 154 R C 2.023 178.270 176.300 -0.089 0.000 1.133 154 R CA 2.484 58.520 56.100 -0.105 0.000 0.935 154 R CB -0.620 29.635 30.300 -0.074 0.000 0.853 154 R HN 0.735 nan 8.270 nan 0.000 0.433 155 W N 0.449 121.579 121.300 -0.284 0.000 2.363 155 W HA -0.115 4.545 4.660 -0.000 0.000 0.296 155 W C 1.786 178.136 176.519 -0.283 0.000 1.212 155 W CA 1.758 58.971 57.345 -0.219 0.000 1.260 155 W CB -0.290 29.109 29.460 -0.102 0.000 1.131 155 W HN 0.242 nan 8.180 nan 0.000 0.530 156 A N 0.120 122.687 122.820 -0.422 0.000 2.235 156 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 156 A C 1.733 179.083 177.584 -0.390 0.000 1.172 156 A CA 1.134 52.832 52.037 -0.565 0.000 0.786 156 A CB -1.208 17.483 19.000 -0.516 0.000 0.804 156 A HN 0.980 nan 8.150 nan 0.000 0.479 157 G N -0.931 107.687 108.800 -0.304 0.000 2.149 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 157 G C 0.093 174.919 174.900 -0.124 0.000 1.018 157 G CA 0.740 45.716 45.100 -0.205 0.000 0.728 157 G HN 0.646 nan 8.290 nan 0.000 0.508 158 K N -1.172 119.171 120.400 -0.094 0.000 2.126 158 K HA 0.859 5.179 4.320 -0.000 0.000 0.245 158 K C 0.454 177.056 176.600 0.004 0.000 1.068 158 K CA -0.909 55.368 56.287 -0.016 0.000 0.877 158 K CB 1.348 33.872 32.500 0.040 0.000 1.406 158 K HN 0.457 nan 8.250 nan 0.000 0.490 159 R N -0.499 120.036 120.500 0.059 0.000 2.810 159 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 159 R C -1.202 175.162 176.300 0.107 0.000 1.061 159 R CA -0.978 55.151 56.100 0.048 0.000 0.943 159 R CB 0.406 30.738 30.300 0.053 0.000 1.237 159 R HN 0.304 nan 8.270 nan 0.000 0.459 160 L N 1.736 123.004 121.223 0.074 0.000 2.418 160 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 160 L C -1.856 175.130 176.870 0.194 0.000 1.143 160 L CA -2.203 52.726 54.840 0.149 0.000 0.809 160 L CB 1.108 43.205 42.059 0.064 0.000 1.124 160 L HN 0.504 nan 8.230 nan 0.000 0.456 161 P HA 0.088 nan 4.420 nan 0.000 0.274 161 P C -0.506 176.926 177.300 0.221 0.000 1.231 161 P CA -0.390 62.855 63.100 0.242 0.000 0.790 161 P CB 0.659 32.573 31.700 0.357 0.000 0.951 162 T N -2.197 112.434 114.554 0.128 0.000 2.813 162 T HA 0.044 4.394 4.350 -0.000 0.000 0.297 162 T C 1.275 176.101 174.700 0.210 0.000 1.036 162 T CA -0.273 61.904 62.100 0.130 0.000 1.044 162 T CB 0.553 69.411 68.868 -0.017 0.000 0.993 162 T HN 0.529 nan 8.240 nan 0.000 0.535 163 E N 0.675 121.013 120.200 0.230 0.000 2.085 163 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 163 E C 2.336 179.152 176.600 0.360 0.000 0.994 163 E CA 1.212 57.795 56.400 0.305 0.000 0.801 163 E CB -0.586 29.297 29.700 0.304 0.000 0.743 163 E HN 0.814 nan 8.360 nan 0.000 0.453 164 A N 1.023 124.008 122.820 0.275 0.000 1.902 164 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 164 A C 1.929 179.641 177.584 0.215 0.000 1.181 164 A CA 1.752 53.972 52.037 0.306 0.000 0.623 164 A CB -0.538 18.588 19.000 0.210 0.000 0.818 164 A HN 0.335 nan 8.150 nan 0.000 0.443 165 E N -1.768 118.433 120.200 0.003 0.000 2.077 165 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 165 E C 1.774 178.487 176.600 0.189 0.000 0.989 165 E CA 1.268 57.543 56.400 -0.209 0.000 0.800 165 E CB -0.238 29.086 29.700 -0.626 0.000 0.746 165 E HN 0.846 nan 8.360 nan 0.000 0.452 166 W N 2.022 123.398 121.300 0.127 0.000 2.354 166 W HA -0.209 4.451 4.660 -0.000 0.000 0.315 166 W C 2.297 178.932 176.519 0.193 0.000 1.206 166 W CA 1.902 59.364 57.345 0.196 0.000 1.290 166 W CB 0.030 29.616 29.460 0.211 0.000 1.152 166 W HN 0.024 nan 8.180 nan 0.000 0.489 167 E N -1.041 119.550 120.200 0.652 0.000 2.051 167 E HA -0.355 3.995 4.350 -0.000 0.000 0.192 167 E C 2.160 178.860 176.600 0.166 0.000 0.991 167 E CA 1.696 58.401 56.400 0.507 0.000 0.799 167 E CB -0.798 29.259 29.700 0.595 0.000 0.748 167 E HN 0.453 nan 8.360 nan 0.000 0.449 168 Y N 0.768 120.929 120.300 -0.231 0.000 2.114 168 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 168 Y C 2.016 177.829 175.900 -0.146 0.000 1.165 168 Y CA 2.138 59.843 58.100 -0.659 0.000 1.148 168 Y CB -0.629 37.211 38.460 -1.033 0.000 0.972 168 Y HN 0.124 nan 8.280 nan 0.000 0.504 169 A N 0.591 123.382 122.820 -0.048 0.000 1.898 169 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 169 A C 2.421 179.902 177.584 -0.172 0.000 1.181 169 A CA 1.782 53.786 52.037 -0.056 0.000 0.620 169 A CB -1.519 17.510 19.000 0.049 0.000 0.819 169 A HN 0.661 nan 8.150 nan 0.000 0.442 170 A N -0.195 122.410 122.820 -0.359 0.000 1.933 170 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 170 A C 2.180 179.611 177.584 -0.256 0.000 1.175 170 A CA 1.384 53.169 52.037 -0.421 0.000 0.628 170 A CB -0.454 18.114 19.000 -0.720 0.000 0.814 170 A HN 0.534 nan 8.150 nan 0.000 0.444 171 R N -1.314 119.057 120.500 -0.216 0.000 2.193 171 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 171 R C 1.372 177.462 176.300 -0.350 0.000 1.110 171 R CA 0.602 56.582 56.100 -0.200 0.000 0.988 171 R CB -0.393 29.852 30.300 -0.092 0.000 0.871 171 R HN 0.738 nan 8.270 nan 0.000 0.458 172 G N -0.306 108.131 108.800 -0.605 0.000 2.198 172 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 172 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 172 G C 0.742 175.018 174.900 -1.041 0.000 1.025 172 G CA 0.526 45.064 45.100 -0.937 0.000 0.769 172 G HN 0.605 nan 8.290 nan 0.000 0.507 173 G N -1.947 106.261 108.800 -0.988 0.000 2.179 173 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 173 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 173 G C 0.487 175.266 174.900 -0.202 0.000 0.977 173 G CA 0.655 45.499 45.100 -0.427 0.000 0.641 173 G HN 1.364 nan 8.290 nan 0.000 0.533 174 L N 0.823 121.924 121.223 -0.204 0.000 2.375 174 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 174 L C 0.865 177.709 176.870 -0.044 0.000 1.107 174 L CA -0.285 54.497 54.840 -0.098 0.000 0.806 174 L CB 1.541 43.545 42.059 -0.092 0.000 1.146 174 L HN 0.294 nan 8.230 nan 0.000 0.447 175 A N 1.298 124.111 122.820 -0.011 0.000 2.292 175 A HA 0.566 4.886 4.320 -0.000 0.000 0.319 175 A C 0.881 178.465 177.584 0.001 0.000 1.206 175 A CA 0.108 52.154 52.037 0.014 0.000 0.835 175 A CB 0.874 19.882 19.000 0.013 0.000 1.164 175 A HN 1.017 nan 8.150 nan 0.000 0.505 176 G N 1.920 110.722 108.800 0.004 0.000 2.379 176 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.297 176 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.297 176 G C 0.337 175.259 174.900 0.037 0.000 1.004 176 G CA 0.470 45.554 45.100 -0.026 0.000 0.921 176 G HN 0.727 nan 8.290 nan 0.000 0.511 177 R N -0.823 119.713 120.500 0.060 0.000 2.528 177 R HA 0.418 4.758 4.340 -0.000 0.000 0.271 177 R C 1.584 177.926 176.300 0.070 0.000 1.056 177 R CA -0.735 55.415 56.100 0.083 0.000 1.117 177 R CB 0.282 30.562 30.300 -0.033 0.000 1.085 177 R HN 0.372 nan 8.270 nan 0.000 0.530 178 R N 0.216 120.625 120.500 -0.151 0.000 2.075 178 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 178 R C -0.095 175.698 176.300 -0.846 0.000 1.126 178 R CA 1.527 57.221 56.100 -0.677 0.000 0.963 178 R CB 0.215 29.750 30.300 -1.275 0.000 0.858 178 R HN 0.450 nan 8.270 nan 0.000 0.435 179 Y N -2.461 117.586 120.300 -0.422 0.000 2.659 179 Y HA 0.452 5.002 4.550 -0.000 0.000 0.333 179 Y C 1.005 176.483 175.900 -0.704 0.000 1.064 179 Y CA -0.584 57.080 58.100 -0.726 0.000 1.141 179 Y CB 0.968 38.578 38.460 -1.416 0.000 1.316 179 Y HN -0.106 nan 8.280 nan 0.000 0.509 180 A N 0.449 122.937 122.820 -0.554 0.000 1.958 180 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 180 A C 1.366 178.859 177.584 -0.152 0.000 1.178 180 A CA 2.365 54.238 52.037 -0.273 0.000 0.642 180 A CB -1.127 17.831 19.000 -0.070 0.000 0.816 180 A HN 0.985 nan 8.150 nan 0.000 0.453 181 W N -2.755 118.559 121.300 0.023 0.000 3.220 181 W HA 0.517 5.177 4.660 -0.000 0.000 0.328 181 W C 0.619 177.145 176.519 0.013 0.000 1.205 181 W CA -0.018 57.316 57.345 -0.018 0.000 1.773 181 W CB -0.381 29.055 29.460 -0.041 0.000 1.086 181 W HN 0.635 nan 8.180 nan 0.000 0.622 182 G N 0.588 109.301 108.800 -0.145 0.000 2.278 182 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.265 182 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.265 182 G C -0.471 174.411 174.900 -0.029 0.000 1.329 182 G CA 0.029 45.125 45.100 -0.007 0.000 1.017 182 G HN -0.087 nan 8.290 nan 0.000 0.472 183 D N 0.454 120.892 120.400 0.062 0.000 2.327 183 D HA 0.168 4.808 4.640 -0.000 0.000 0.205 183 D C 0.565 176.955 176.300 0.150 0.000 0.989 183 D CA 0.741 54.744 54.000 0.005 0.000 0.873 183 D CB 0.359 41.169 40.800 0.016 0.000 0.955 183 D HN 0.294 nan 8.370 nan 0.000 0.515 184 E N 0.898 121.243 120.200 0.241 0.000 2.249 184 E HA 0.074 4.424 4.350 -0.000 0.000 0.280 184 E C 0.995 177.785 176.600 0.317 0.000 1.016 184 E CA -0.431 56.108 56.400 0.233 0.000 0.830 184 E CB 2.367 32.133 29.700 0.110 0.000 1.081 184 E HN -0.033 nan 8.360 nan 0.000 0.395 185 L N 3.201 124.497 121.223 0.122 0.000 2.027 185 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 185 L C 1.094 177.823 176.870 -0.235 0.000 1.074 185 L CA 1.824 56.554 54.840 -0.182 0.000 0.745 185 L CB -0.191 41.739 42.059 -0.215 0.000 0.898 185 L HN 0.584 nan 8.230 nan 0.000 0.433 186 T N -1.109 113.235 114.554 -0.349 0.000 3.250 186 T HA 0.474 4.824 4.350 -0.000 0.000 0.391 186 T C -2.642 171.874 174.700 -0.306 0.000 1.502 186 T CA -1.932 59.853 62.100 -0.524 0.000 1.320 186 T CB 0.418 68.754 68.868 -0.885 0.000 1.102 186 T HN 0.077 nan 8.240 nan 0.000 0.610 187 P HA 0.309 nan 4.420 nan 0.000 0.271 187 P C 1.109 178.320 177.300 -0.150 0.000 1.220 187 P CA 0.630 63.657 63.100 -0.122 0.000 0.768 187 P CB 0.593 32.257 31.700 -0.060 0.000 0.848 188 G N 2.871 111.606 108.800 -0.109 0.000 2.179 188 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.257 188 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.257 188 G C 0.873 175.699 174.900 -0.124 0.000 1.010 188 G CA 0.540 45.582 45.100 -0.098 0.000 0.736 188 G HN 1.053 nan 8.290 nan 0.000 0.513 189 G N -1.239 107.456 108.800 -0.174 0.000 2.168 189 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 189 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 189 G C 0.361 175.101 174.900 -0.268 0.000 0.977 189 G CA 1.392 46.367 45.100 -0.208 0.000 0.659 189 G HN 1.417 nan 8.290 nan 0.000 0.533 190 R N -0.598 119.738 120.500 -0.274 0.000 2.407 190 R HA 0.517 4.857 4.340 -0.000 0.000 0.303 190 R C -0.180 175.908 176.300 -0.354 0.000 0.981 190 R CA -0.982 54.984 56.100 -0.224 0.000 0.905 190 R CB 0.514 30.733 30.300 -0.135 0.000 1.099 190 R HN 0.178 nan 8.270 nan 0.000 0.459 191 W N 4.003 125.213 121.300 -0.150 0.000 2.216 191 W HA 0.193 4.853 4.660 -0.000 0.000 0.326 191 W C 1.015 177.301 176.519 -0.389 0.000 1.319 191 W CA -0.354 56.846 57.345 -0.242 0.000 1.213 191 W CB 0.810 30.192 29.460 -0.130 0.000 1.171 191 W HN 0.431 nan 8.180 nan 0.000 0.557 192 R N 2.409 122.611 120.500 -0.498 0.000 2.404 192 R HA 0.197 4.537 4.340 -0.000 0.000 0.237 192 R C -0.132 175.504 176.300 -1.107 0.000 0.907 192 R CA 0.091 55.652 56.100 -0.899 0.000 1.063 192 R CB -0.544 28.693 30.300 -1.771 0.000 1.134 192 R HN 0.528 nan 8.270 nan 0.000 0.529 193 C N -1.512 117.129 119.300 -1.099 0.000 3.311 193 C HA 0.508 4.968 4.460 -0.000 0.000 0.325 193 C C -0.756 173.829 174.990 -0.674 0.000 1.352 193 C CA -1.505 56.972 59.018 -0.902 0.000 1.308 193 C CB 1.489 29.118 27.740 -0.184 0.000 1.619 193 C HN 0.194 nan 8.230 nan 0.000 0.469 194 N N 1.212 119.773 118.700 -0.231 0.000 2.558 194 N HA 0.629 5.369 4.740 -0.000 0.000 0.233 194 N C -0.275 175.217 175.510 -0.029 0.000 1.038 194 N CA -0.416 52.640 53.050 0.010 0.000 0.934 194 N CB -0.093 38.509 38.487 0.192 0.000 1.175 194 N HN 0.830 nan 8.380 nan 0.000 0.512 195 I N -1.750 118.731 120.570 -0.149 0.000 3.869 195 I HA 0.688 4.858 4.170 -0.000 0.000 0.260 195 I C -0.654 175.436 176.117 -0.044 0.000 1.160 195 I CA -1.124 60.118 61.300 -0.097 0.000 1.248 195 I CB 1.122 38.974 38.000 -0.246 0.000 1.393 195 I HN 0.160 nan 8.210 nan 0.000 0.473 196 W N 1.966 123.179 121.300 -0.145 0.000 2.469 196 W HA 0.552 5.212 4.660 -0.000 0.000 0.320 196 W C -1.580 174.831 176.519 -0.179 0.000 1.086 196 W CA -0.240 57.032 57.345 -0.120 0.000 1.211 196 W CB 1.855 31.312 29.460 -0.004 0.000 1.298 196 W HN 0.563 nan 8.180 nan 0.000 0.525 197 Q N 2.759 122.368 119.800 -0.318 0.000 2.365 197 Q HA 0.734 5.074 4.340 -0.000 0.000 0.269 197 Q C 0.226 176.088 176.000 -0.230 0.000 1.061 197 Q CA 0.098 55.795 55.803 -0.176 0.000 0.816 197 Q CB 2.102 30.696 28.738 -0.240 0.000 1.325 197 Q HN 0.832 nan 8.270 nan 0.000 0.446 198 G N 0.878 109.653 108.800 -0.042 0.000 2.526 198 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.250 198 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.250 198 G C -1.232 173.776 174.900 0.180 0.000 1.289 198 G CA -0.884 44.253 45.100 0.062 0.000 0.947 198 G HN 0.609 nan 8.290 nan 0.000 0.517 199 R N 0.124 120.782 120.500 0.262 0.000 2.419 199 R HA 0.467 4.807 4.340 -0.000 0.000 0.305 199 R C 0.149 176.604 176.300 0.258 0.000 1.242 199 R CA -0.578 55.669 56.100 0.244 0.000 1.105 199 R CB -0.478 29.945 30.300 0.203 0.000 1.116 199 R HN 0.530 nan 8.270 nan 0.000 0.523 200 F N 6.824 126.674 119.950 -0.166 0.000 2.529 200 F HA 0.194 4.721 4.527 -0.000 0.000 0.365 200 F C -1.418 174.009 175.800 -0.622 0.000 1.102 200 F CA -1.637 55.889 58.000 -0.790 0.000 1.271 200 F CB 1.085 39.347 39.000 -1.229 0.000 1.120 200 F HN 0.498 nan 8.300 nan 0.000 0.579 201 P HA 0.130 nan 4.420 nan 0.000 0.266 201 P C -0.108 176.949 177.300 -0.405 0.000 1.381 201 P CA 0.721 62.732 63.100 -1.816 0.000 0.940 201 P CB -0.063 30.494 31.700 -1.905 0.000 1.435 202 H N -1.234 117.872 119.070 0.060 0.000 2.476 202 H HA 0.200 4.756 4.556 -0.000 0.000 0.292 202 H C 0.348 175.834 175.328 0.263 0.000 1.019 202 H CA 0.239 56.407 56.048 0.200 0.000 1.330 202 H CB 0.623 30.438 29.762 0.088 0.000 1.451 202 H HN -0.138 nan 8.280 nan 0.000 0.535 203 V N 1.879 122.057 119.914 0.440 0.000 2.525 203 V HA 0.185 4.305 4.120 -0.000 0.000 0.299 203 V C -0.722 175.434 176.094 0.104 0.000 1.034 203 V CA -1.025 61.410 62.300 0.226 0.000 0.863 203 V CB 1.623 33.529 31.823 0.138 0.000 0.999 203 V HN 0.330 nan 8.190 nan 0.000 0.423 204 N N 2.774 121.243 118.700 -0.386 0.000 2.518 204 N HA 0.181 4.921 4.740 -0.000 0.000 0.254 204 N C 1.085 176.265 175.510 -0.551 0.000 0.979 204 N CA 0.078 52.505 53.050 -1.039 0.000 0.930 204 N CB 2.116 39.540 38.487 -1.771 0.000 1.152 204 N HN 0.770 nan 8.380 nan 0.000 0.505 205 T N 0.669 114.973 114.554 -0.417 0.000 3.113 205 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 205 T C 1.057 175.592 174.700 -0.275 0.000 1.143 205 T CA 0.555 62.500 62.100 -0.257 0.000 1.090 205 T CB -0.331 68.439 68.868 -0.163 0.000 0.922 205 T HN 0.717 nan 8.240 nan 0.000 0.521 206 A N 1.024 123.619 122.820 -0.374 0.000 2.783 206 A HA -0.275 4.045 4.320 -0.000 0.000 0.292 206 A C 1.200 178.598 177.584 -0.309 0.000 1.495 206 A CA 1.332 53.165 52.037 -0.341 0.000 0.787 206 A CB -2.514 16.320 19.000 -0.276 0.000 1.017 206 A HN 0.722 nan 8.150 nan 0.000 0.516 207 E N -0.184 119.815 120.200 -0.335 0.000 2.160 207 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 207 E C 1.492 177.875 176.600 -0.362 0.000 0.991 207 E CA 1.310 57.553 56.400 -0.261 0.000 0.810 207 E CB -0.158 29.457 29.700 -0.142 0.000 0.742 207 E HN 0.996 nan 8.360 nan 0.000 0.466 208 D N -1.294 118.701 120.400 -0.676 0.000 2.363 208 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 208 D C 1.231 177.465 176.300 -0.110 0.000 1.020 208 D CA 0.856 54.549 54.000 -0.511 0.000 0.892 208 D CB 0.379 40.718 40.800 -0.768 0.000 0.900 208 D HN 0.224 nan 8.370 nan 0.000 0.531 209 G N -0.794 107.849 108.800 -0.261 0.000 2.201 209 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.212 209 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.212 209 G C -0.141 174.294 174.900 -0.774 0.000 0.994 209 G CA -0.138 44.684 45.100 -0.463 0.000 0.644 209 G HN 0.536 nan 8.290 nan 0.000 0.508 210 H N -0.823 118.155 119.070 -0.154 0.000 2.877 210 H HA 0.448 5.004 4.556 -0.000 0.000 0.347 210 H C 0.683 175.885 175.328 -0.209 0.000 1.042 210 H CA -0.117 55.839 56.048 -0.154 0.000 1.276 210 H CB 1.966 31.663 29.762 -0.109 0.000 1.681 210 H HN 0.134 nan 8.280 nan 0.000 0.521 211 L N 1.887 123.029 121.223 -0.135 0.000 2.102 211 L HA 0.066 4.406 4.340 -0.000 0.000 0.202 211 L C 1.194 177.915 176.870 -0.248 0.000 1.076 211 L CA 1.215 55.926 54.840 -0.215 0.000 0.761 211 L CB 0.161 42.096 42.059 -0.207 0.000 0.921 211 L HN 0.390 nan 8.230 nan 0.000 0.444 212 S N -1.598 113.891 115.700 -0.352 0.000 2.496 212 S HA 0.280 4.750 4.470 -0.000 0.000 0.260 212 S C 0.155 174.226 174.600 -0.881 0.000 1.122 212 S CA -0.029 57.656 58.200 -0.858 0.000 1.019 212 S CB 0.312 63.257 63.200 -0.426 0.000 1.226 212 S HN 0.536 nan 8.310 nan 0.000 0.502 213 T N 0.477 114.649 114.554 -0.635 0.000 2.903 213 T HA 0.580 4.930 4.350 -0.000 0.000 0.314 213 T C -0.093 174.510 174.700 -0.161 0.000 1.078 213 T CA -0.251 61.737 62.100 -0.187 0.000 1.114 213 T CB 0.350 69.279 68.868 0.102 0.000 0.987 213 T HN 0.762 nan 8.240 nan 0.000 0.548 214 A N 2.831 125.412 122.820 -0.399 0.000 2.354 214 A HA 0.797 5.116 4.320 -0.000 0.000 0.321 214 A C -2.750 174.256 177.584 -0.963 0.000 1.125 214 A CA -2.533 49.006 52.037 -0.830 0.000 0.799 214 A CB 0.623 18.968 19.000 -1.091 0.000 1.293 214 A HN 0.677 nan 8.150 nan 0.000 0.452 215 P HA 0.055 nan 4.420 nan 0.000 0.265 215 P C 1.265 178.336 177.300 -0.381 0.000 1.187 215 P CA 0.228 62.959 63.100 -0.616 0.000 0.766 215 P CB 0.410 31.895 31.700 -0.358 0.000 0.820 216 V N 1.026 120.778 119.914 -0.270 0.000 2.867 216 V HA -0.135 3.985 4.120 -0.000 0.000 0.260 216 V C 0.964 176.935 176.094 -0.205 0.000 1.099 216 V CA 1.480 63.675 62.300 -0.175 0.000 1.122 216 V CB -1.121 30.621 31.823 -0.134 0.000 0.708 216 V HN 0.424 nan 8.190 nan 0.000 0.490 217 K N 1.109 121.280 120.400 -0.382 0.000 2.681 217 K HA 0.360 4.680 4.320 -0.000 0.000 0.211 217 K C 0.341 176.781 176.600 -0.267 0.000 1.075 217 K CA -0.155 55.720 56.287 -0.687 0.000 1.141 217 K CB 0.530 32.299 32.500 -1.217 0.000 0.896 217 K HN 0.471 nan 8.250 nan 0.000 0.470 218 S N 0.731 116.367 115.700 -0.107 0.000 2.593 218 S HA 0.225 4.695 4.470 -0.000 0.000 0.269 218 S C -0.225 174.444 174.600 0.115 0.000 1.334 218 S CA -0.358 57.740 58.200 -0.170 0.000 1.015 218 S CB 0.182 63.097 63.200 -0.474 0.000 0.912 218 S HN 0.284 nan 8.310 nan 0.000 0.541 219 Y N -0.645 119.750 120.300 0.157 0.000 2.920 219 Y HA -0.290 4.260 4.550 -0.000 0.000 0.465 219 Y C 0.694 176.685 175.900 0.151 0.000 1.213 219 Y CA 0.270 58.433 58.100 0.105 0.000 2.445 219 Y CB -0.684 37.792 38.460 0.026 0.000 1.249 219 Y HN 0.605 nan 8.280 nan 0.000 0.635 220 R N 1.937 122.537 120.500 0.166 0.000 2.664 220 R HA 0.535 4.875 4.340 -0.000 0.000 0.286 220 R C -2.526 173.559 176.300 -0.358 0.000 0.967 220 R CA -1.760 54.276 56.100 -0.106 0.000 0.933 220 R CB 1.208 31.438 30.300 -0.115 0.000 1.146 220 R HN 0.249 nan 8.270 nan 0.000 0.468 221 P HA 0.003 nan 4.420 nan 0.000 0.274 221 P C -0.994 176.057 177.300 -0.416 0.000 1.246 221 P CA -0.433 62.089 63.100 -0.964 0.000 0.795 221 P CB 0.483 31.349 31.700 -1.390 0.000 1.006 222 N N -0.634 117.893 118.700 -0.288 0.000 2.418 222 N HA 0.090 4.830 4.740 -0.000 0.000 0.283 222 N C 1.412 176.805 175.510 -0.196 0.000 1.267 222 N CA -0.105 52.845 53.050 -0.168 0.000 0.975 222 N CB -1.080 37.333 38.487 -0.123 0.000 1.167 222 N HN 0.445 nan 8.380 nan 0.000 0.581 223 G N -2.211 106.465 108.800 -0.206 0.000 2.653 223 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 223 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 223 G C 0.585 175.388 174.900 -0.162 0.000 1.138 223 G CA 0.505 45.480 45.100 -0.208 0.000 0.782 223 G HN 0.810 nan 8.290 nan 0.000 0.535 224 H N -1.512 117.443 119.070 -0.191 0.000 2.755 224 H HA 0.304 4.860 4.556 -0.000 0.000 0.273 224 H C 1.839 177.064 175.328 -0.171 0.000 1.055 224 H CA -0.188 55.741 56.048 -0.199 0.000 1.191 224 H CB 0.892 30.499 29.762 -0.258 0.000 1.536 224 H HN 0.340 nan 8.280 nan 0.000 0.529 225 G N 1.399 110.146 108.800 -0.088 0.000 2.147 225 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 225 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 225 G C -0.366 174.450 174.900 -0.140 0.000 1.005 225 G CA -0.157 44.856 45.100 -0.145 0.000 0.713 225 G HN 0.080 nan 8.290 nan 0.000 0.515 226 L N -0.261 120.873 121.223 -0.148 0.000 2.289 226 L HA 0.739 5.079 4.340 -0.000 0.000 0.285 226 L C 0.128 176.925 176.870 -0.121 0.000 1.049 226 L CA -0.829 53.982 54.840 -0.050 0.000 0.804 226 L CB 0.655 42.679 42.059 -0.059 0.000 1.195 226 L HN 0.201 nan 8.230 nan 0.000 0.428 227 W N 3.471 124.780 121.300 0.015 0.000 2.433 227 W HA 0.434 5.094 4.660 -0.000 0.000 0.315 227 W C 0.526 177.081 176.519 0.060 0.000 1.087 227 W CA -0.669 56.701 57.345 0.041 0.000 1.205 227 W CB 0.459 29.935 29.460 0.028 0.000 1.288 227 W HN 0.535 nan 8.180 nan 0.000 0.504 228 N N 0.628 119.508 118.700 0.300 0.000 2.740 228 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 228 N C 1.118 176.760 175.510 0.221 0.000 1.062 228 N CA 1.425 54.626 53.050 0.252 0.000 0.704 228 N CB -1.485 37.148 38.487 0.243 0.000 0.968 228 N HN 0.710 nan 8.380 nan 0.000 0.547 229 T N -3.152 111.508 114.554 0.176 0.000 2.867 229 T HA 0.107 4.457 4.350 -0.000 0.000 0.268 229 T C 0.976 175.879 174.700 0.339 0.000 1.057 229 T CA 1.005 63.212 62.100 0.178 0.000 1.136 229 T CB 0.129 68.880 68.868 -0.194 0.000 0.874 229 T HN 0.488 nan 8.240 nan 0.000 0.466 230 A N 1.153 124.139 122.820 0.278 0.000 2.309 230 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 230 A C 1.168 178.870 177.584 0.195 0.000 1.206 230 A CA -0.065 52.142 52.037 0.283 0.000 0.850 230 A CB -0.638 18.577 19.000 0.357 0.000 1.118 230 A HN 1.398 nan 8.150 nan 0.000 0.523 231 G N 2.808 111.674 108.800 0.109 0.000 2.598 231 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.244 231 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.244 231 G C 0.552 175.487 174.900 0.058 0.000 1.302 231 G CA 0.828 45.944 45.100 0.027 0.000 0.903 231 G HN 2.125 nan 8.290 nan 0.000 0.575 232 N N -2.865 115.892 118.700 0.094 0.000 3.788 232 N HA -0.263 4.477 4.740 -0.000 0.000 0.214 232 N C 0.565 176.191 175.510 0.193 0.000 0.294 232 N CA 4.409 57.552 53.050 0.155 0.000 2.466 232 N CB -1.288 37.267 38.487 0.114 0.000 1.407 232 N HN 2.418 nan 8.380 nan 0.000 0.362 233 V N -3.832 116.159 119.914 0.129 0.000 2.962 233 V HA 0.749 4.869 4.120 -0.000 0.000 0.313 233 V C -0.099 176.033 176.094 0.063 0.000 1.099 233 V CA -1.022 61.356 62.300 0.129 0.000 0.971 233 V CB 1.334 33.272 31.823 0.191 0.000 1.028 233 V HN 0.426 nan 8.190 nan 0.000 0.430 234 W N 0.819 122.136 121.300 0.028 0.000 2.148 234 W HA 0.443 5.103 4.660 -0.000 0.000 0.347 234 W C 0.527 177.013 176.519 -0.054 0.000 1.288 234 W CA 0.428 57.735 57.345 -0.063 0.000 1.252 234 W CB 0.342 29.684 29.460 -0.195 0.000 1.156 234 W HN 0.642 nan 8.180 nan 0.000 0.580 235 E N 1.459 121.790 120.200 0.219 0.000 2.218 235 E HA 0.137 4.487 4.350 -0.000 0.000 0.263 235 E C -1.356 175.331 176.600 0.145 0.000 0.879 235 E CA -0.917 55.615 56.400 0.219 0.000 0.762 235 E CB 0.942 30.870 29.700 0.381 0.000 1.166 235 E HN 0.316 nan 8.360 nan 0.000 0.415 236 W N 2.547 123.993 121.300 0.244 0.000 2.264 236 W HA 0.090 4.750 4.660 -0.000 0.000 0.331 236 W C 0.085 176.729 176.519 0.208 0.000 1.364 236 W CA -0.384 57.089 57.345 0.214 0.000 1.253 236 W CB 0.477 30.050 29.460 0.189 0.000 1.215 236 W HN 0.366 nan 8.180 nan 0.000 0.561 237 C N 1.465 121.055 119.300 0.483 0.000 2.505 237 C HA 0.245 4.705 4.460 -0.000 0.000 0.358 237 C C 1.831 177.103 174.990 0.469 0.000 1.226 237 C CA -0.323 58.922 59.018 0.379 0.000 1.900 237 C CB 1.626 29.516 27.740 0.250 0.000 2.306 237 C HN 0.797 nan 8.230 nan 0.000 0.512 238 S N 0.016 115.931 115.700 0.359 0.000 2.406 238 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 238 S C 0.042 174.763 174.600 0.203 0.000 1.020 238 S CA 0.674 59.104 58.200 0.384 0.000 0.965 238 S CB -0.671 62.679 63.200 0.251 0.000 0.798 238 S HN 0.841 nan 8.310 nan 0.000 0.488 239 D N 1.457 121.941 120.400 0.140 0.000 2.449 239 D HA 0.190 4.830 4.640 -0.000 0.000 0.236 239 D C -0.491 175.771 176.300 -0.063 0.000 1.149 239 D CA 0.174 54.194 54.000 0.033 0.000 0.878 239 D CB 0.150 40.994 40.800 0.072 0.000 1.198 239 D HN 0.468 nan 8.370 nan 0.000 0.446 240 W N 1.386 122.640 121.300 -0.077 0.000 2.190 240 W HA 0.192 4.852 4.660 -0.000 0.000 0.330 240 W C 0.459 176.946 176.519 -0.054 0.000 1.299 240 W CA -0.913 56.371 57.345 -0.102 0.000 1.215 240 W CB 0.344 29.722 29.460 -0.137 0.000 1.147 240 W HN 0.254 nan 8.180 nan 0.000 0.563 241 F N 3.738 123.795 119.950 0.179 0.000 2.412 241 F HA 0.408 4.935 4.527 -0.000 0.000 0.348 241 F C 0.215 176.033 175.800 0.029 0.000 1.102 241 F CA 0.114 58.154 58.000 0.066 0.000 1.196 241 F CB 0.814 39.835 39.000 0.036 0.000 1.144 241 F HN 0.084 nan 8.300 nan 0.000 0.541 242 S N 6.594 121.707 115.700 -0.978 0.000 2.546 242 S HA 0.465 4.934 4.470 -0.000 0.000 0.272 242 S C -2.303 171.684 174.600 -1.022 0.000 1.140 242 S CA -1.261 56.470 58.200 -0.782 0.000 0.920 242 S CB 1.926 64.958 63.200 -0.280 0.000 1.083 242 S HN 0.503 nan 8.310 nan 0.000 0.476 243 P HA 0.122 nan 4.420 nan 0.000 0.249 243 P C 0.809 177.978 177.300 -0.219 0.000 1.229 243 P CA 0.503 63.380 63.100 -0.371 0.000 0.788 243 P CB -0.235 31.426 31.700 -0.065 0.000 1.072 244 T N -6.442 108.012 114.554 -0.166 0.000 3.129 244 T HA 0.090 4.440 4.350 -0.000 0.000 0.267 244 T C 1.298 175.977 174.700 -0.037 0.000 1.018 244 T CA -0.331 61.717 62.100 -0.087 0.000 0.903 244 T CB -0.778 68.056 68.868 -0.056 0.000 1.067 244 T HN -0.149 nan 8.240 nan 0.000 0.549 245 Y N 1.082 121.283 120.300 -0.164 0.000 2.243 245 Y HA 0.063 4.612 4.550 -0.000 0.000 0.293 245 Y C 1.786 177.685 175.900 -0.001 0.000 1.124 245 Y CA 0.496 58.554 58.100 -0.070 0.000 1.159 245 Y CB -0.339 38.089 38.460 -0.054 0.000 1.008 245 Y HN 0.166 nan 8.280 nan 0.000 0.527 246 Y N 0.104 120.203 120.300 -0.335 0.000 2.114 246 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 246 Y C 2.726 178.223 175.900 -0.671 0.000 1.165 246 Y CA 1.032 58.731 58.100 -0.669 0.000 1.148 246 Y CB -1.480 36.746 38.460 -0.389 0.000 0.972 246 Y HN 0.237 nan 8.280 nan 0.000 0.504 247 A N 0.114 122.813 122.820 -0.201 0.000 2.121 247 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 247 A C 1.696 179.158 177.584 -0.203 0.000 1.154 247 A CA 1.654 53.586 52.037 -0.176 0.000 0.679 247 A CB -0.615 18.327 19.000 -0.096 0.000 0.795 247 A HN 0.664 nan 8.150 nan 0.000 0.458 248 E N -0.987 119.052 120.200 -0.270 0.000 2.660 248 E HA 0.248 4.598 4.350 -0.000 0.000 0.216 248 E C 0.216 176.602 176.600 -0.357 0.000 0.986 248 E CA 0.014 56.275 56.400 -0.230 0.000 1.037 248 E CB -0.139 29.490 29.700 -0.118 0.000 1.041 248 E HN 0.196 nan 8.360 nan 0.000 0.480 249 S N 3.081 118.421 115.700 -0.600 0.000 2.549 249 S HA 0.168 4.638 4.470 -0.000 0.000 0.283 249 S C -1.678 172.767 174.600 -0.258 0.000 1.320 249 S CA -1.221 56.573 58.200 -0.676 0.000 1.058 249 S CB 0.408 63.164 63.200 -0.741 0.000 0.882 249 S HN 0.162 nan 8.310 nan 0.000 0.498 250 P HA 0.152 nan 4.420 nan 0.000 0.270 250 P C 0.630 177.918 177.300 -0.020 0.000 1.223 250 P CA -0.311 62.772 63.100 -0.029 0.000 0.785 250 P CB 0.301 32.025 31.700 0.040 0.000 0.923 251 T N -0.334 114.212 114.554 -0.013 0.000 2.812 251 T HA 0.024 4.374 4.350 -0.000 0.000 0.264 251 T C 0.888 175.586 174.700 -0.004 0.000 1.042 251 T CA 0.815 62.906 62.100 -0.015 0.000 1.140 251 T CB -0.102 68.755 68.868 -0.018 0.000 0.870 251 T HN 0.185 nan 8.240 nan 0.000 0.445 252 V N 2.822 122.743 119.914 0.011 0.000 2.439 252 V HA 0.218 4.338 4.120 -0.000 0.000 0.282 252 V C -0.205 175.902 176.094 0.021 0.000 1.039 252 V CA -0.839 61.469 62.300 0.015 0.000 0.913 252 V CB 1.193 33.029 31.823 0.022 0.000 0.983 252 V HN 0.418 nan 8.190 nan 0.000 0.460 253 D N 3.619 124.010 120.400 -0.015 0.000 2.829 253 D HA -0.130 4.510 4.640 -0.000 0.000 0.219 253 D C -2.336 173.879 176.300 -0.142 0.000 1.239 253 D CA 0.358 54.304 54.000 -0.090 0.000 0.685 253 D CB -0.518 40.260 40.800 -0.035 0.000 0.950 253 D HN 0.400 nan 8.370 nan 0.000 0.398 254 P HA 0.070 nan 4.420 nan 0.000 0.271 254 P C 0.613 177.874 177.300 -0.065 0.000 1.216 254 P CA 0.115 63.268 63.100 0.088 0.000 0.776 254 P CB 0.541 32.376 31.700 0.226 0.000 0.881 255 H N 1.276 120.461 119.070 0.192 0.000 2.893 255 H HA 0.277 4.833 4.556 -0.000 0.000 0.270 255 H C 1.113 176.435 175.328 -0.009 0.000 1.095 255 H CA 0.676 56.782 56.048 0.096 0.000 1.186 255 H CB 0.527 30.336 29.762 0.078 0.000 1.562 255 H HN 0.711 nan 8.280 nan 0.000 0.536 256 G N 2.356 111.089 108.800 -0.112 0.000 2.756 256 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.678 256 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.678 256 G C -2.660 171.937 174.900 -0.506 0.000 1.349 256 G CA -0.868 43.763 45.100 -0.782 0.000 0.847 256 G HN 0.045 nan 8.290 nan 0.000 0.548 257 P HA 0.275 nan 4.420 nan 0.000 0.270 257 P C 1.301 178.648 177.300 0.078 0.000 1.223 257 P CA 0.683 63.727 63.100 -0.095 0.000 0.785 257 P CB 0.452 32.096 31.700 -0.094 0.000 0.923 258 G N 0.798 109.644 108.800 0.075 0.000 2.422 258 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 258 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 258 G C 0.494 175.449 174.900 0.092 0.000 1.140 258 G CA 1.045 46.213 45.100 0.113 0.000 0.775 258 G HN 0.763 nan 8.290 nan 0.000 0.545 259 T N -3.772 110.682 114.554 -0.167 0.000 2.887 259 T HA 0.741 5.091 4.350 -0.000 0.000 0.292 259 T C -0.236 173.852 174.700 -1.021 0.000 1.087 259 T CA -0.046 61.691 62.100 -0.606 0.000 1.009 259 T CB 2.569 71.213 68.868 -0.374 0.000 1.203 259 T HN 0.977 nan 8.240 nan 0.000 0.518 260 G N -1.096 106.737 108.800 -1.612 0.000 2.340 260 G HA2 0.634 4.594 3.960 -0.000 0.000 0.299 260 G HA3 0.634 4.594 3.960 -0.000 0.000 0.299 260 G C -0.159 174.035 174.900 -1.176 0.000 1.291 260 G CA -0.143 44.266 45.100 -1.151 0.000 0.841 260 G HN 1.207 nan 8.290 nan 0.000 0.500 261 A N -1.531 120.989 122.820 -0.500 0.000 2.226 261 A HA 0.840 5.160 4.320 -0.000 0.000 0.207 261 A C 0.953 178.596 177.584 0.099 0.000 1.293 261 A CA 1.670 53.570 52.037 -0.228 0.000 0.968 261 A CB 0.190 19.113 19.000 -0.130 0.000 1.044 261 A HN 2.221 nan 8.150 nan 0.000 0.493 262 A N 0.541 123.503 122.820 0.236 0.000 2.393 262 A HA 0.706 5.025 4.320 -0.000 0.000 0.306 262 A C -0.579 177.222 177.584 0.362 0.000 1.050 262 A CA -0.724 51.466 52.037 0.256 0.000 0.724 262 A CB 1.023 20.078 19.000 0.091 0.000 1.248 262 A HN 0.168 nan 8.150 nan 0.000 0.424 263 R N 1.068 121.660 120.500 0.154 0.000 2.459 263 R HA 0.413 4.753 4.340 -0.000 0.000 0.281 263 R C -0.247 176.179 176.300 0.211 0.000 1.050 263 R CA -0.616 55.484 56.100 0.001 0.000 1.055 263 R CB 1.233 31.203 30.300 -0.551 0.000 1.045 263 R HN 0.497 nan 8.270 nan 0.000 0.495 264 V N 4.274 124.319 119.914 0.219 0.000 2.673 264 V HA 0.046 4.166 4.120 -0.000 0.000 0.303 264 V C 0.726 176.888 176.094 0.113 0.000 1.046 264 V CA 0.414 62.832 62.300 0.197 0.000 1.126 264 V CB 0.298 32.258 31.823 0.229 0.000 0.934 264 V HN 0.418 nan 8.190 nan 0.000 0.487 265 L N 6.388 127.556 121.223 -0.092 0.000 2.346 265 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 265 L C -0.140 176.697 176.870 -0.055 0.000 1.007 265 L CA -0.837 53.888 54.840 -0.192 0.000 0.818 265 L CB 1.939 43.656 42.059 -0.571 0.000 1.284 265 L HN 0.528 nan 8.230 nan 0.000 0.424 266 R N 0.952 121.398 120.500 -0.091 0.000 2.771 266 R HA 0.633 4.973 4.340 -0.000 0.000 0.274 266 R C 0.344 176.469 176.300 -0.291 0.000 0.987 266 R CA -0.107 55.750 56.100 -0.404 0.000 0.908 266 R CB 1.778 31.148 30.300 -1.549 0.000 1.213 266 R HN 0.855 nan 8.270 nan 0.000 0.468 267 G N -0.121 108.521 108.800 -0.264 0.000 2.307 267 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.210 267 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.210 267 G C 0.491 175.192 174.900 -0.332 0.000 1.005 267 G CA 0.089 45.175 45.100 -0.023 0.000 0.634 267 G HN 1.312 nan 8.290 nan 0.000 0.496 268 G N -0.918 107.170 108.800 -1.188 0.000 2.855 268 G HA2 0.398 4.357 3.960 -0.000 0.000 0.352 268 G HA3 0.398 4.357 3.960 -0.000 0.000 0.352 268 G C 0.173 174.496 174.900 -0.962 0.000 1.415 268 G CA 1.060 45.328 45.100 -1.386 0.000 0.871 268 G HN 2.497 nan 8.290 nan 0.000 0.543 269 S N -1.902 113.432 115.700 -0.609 0.000 2.794 269 S HA 0.671 5.141 4.470 -0.000 0.000 0.299 269 S C 0.753 175.291 174.600 -0.102 0.000 1.179 269 S CA 0.322 58.340 58.200 -0.304 0.000 0.838 269 S CB 0.951 63.970 63.200 -0.302 0.000 1.206 269 S HN 2.165 nan 8.310 nan 0.000 0.523 270 Y N -0.073 120.238 120.300 0.018 0.000 2.651 270 Y HA 0.338 4.887 4.550 -0.000 0.000 0.296 270 Y C 1.126 177.097 175.900 0.118 0.000 1.150 270 Y CA 0.554 58.674 58.100 0.033 0.000 1.348 270 Y CB -0.734 37.742 38.460 0.027 0.000 0.983 270 Y HN 0.442 nan 8.280 nan 0.000 0.555 271 L N -0.754 120.369 121.223 -0.166 0.000 2.607 271 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 271 L C 0.490 177.407 176.870 0.079 0.000 1.123 271 L CA -0.401 54.447 54.840 0.014 0.000 0.890 271 L CB -0.033 41.908 42.059 -0.196 0.000 1.103 271 L HN 0.173 nan 8.230 nan 0.000 0.468 272 c N 0.722 119.354 118.600 0.053 0.000 2.629 272 c HA 0.281 4.851 4.570 -0.000 0.000 0.410 272 c C 0.303 174.485 174.090 0.154 0.000 1.339 272 c CA 0.030 56.358 56.329 -0.001 0.000 1.810 272 c CB -0.959 41.629 42.510 0.130 0.000 2.549 272 c HN 0.307 nan 8.230 nan 0.000 0.589 273 H N 1.974 120.965 119.070 -0.132 0.000 2.894 273 H HA 0.282 4.837 4.556 -0.000 0.000 0.367 273 H C 0.747 176.077 175.328 0.004 0.000 1.144 273 H CA -0.516 55.551 56.048 0.032 0.000 1.180 273 H CB 1.127 30.887 29.762 -0.003 0.000 1.758 273 H HN 0.637 nan 8.280 nan 0.000 0.541 274 D N 1.844 122.009 120.400 -0.392 0.000 2.192 274 D HA -0.298 4.342 4.640 -0.000 0.000 0.189 274 D C 1.979 178.140 176.300 -0.231 0.000 1.007 274 D CA 2.411 56.257 54.000 -0.257 0.000 0.859 274 D CB -0.721 39.938 40.800 -0.235 0.000 0.936 274 D HN 0.619 nan 8.370 nan 0.000 0.447 275 S N -0.220 115.298 115.700 -0.304 0.000 2.423 275 S HA -0.262 4.208 4.470 -0.000 0.000 0.238 275 S C 1.862 176.501 174.600 0.065 0.000 1.028 275 S CA 1.718 59.899 58.200 -0.031 0.000 1.000 275 S CB -0.604 62.670 63.200 0.123 0.000 0.797 275 S HN 0.654 nan 8.310 nan 0.000 0.487 276 Y N -0.364 119.825 120.300 -0.186 0.000 2.438 276 Y HA 0.533 5.083 4.550 -0.000 0.000 0.274 276 Y C 0.437 176.259 175.900 -0.130 0.000 1.085 276 Y CA -0.990 57.008 58.100 -0.171 0.000 1.199 276 Y CB 0.069 38.369 38.460 -0.266 0.000 1.317 276 Y HN 0.646 nan 8.280 nan 0.000 0.545 277 c N 2.025 120.153 118.600 -0.786 0.000 3.090 277 c HA 0.755 5.325 4.570 -0.000 0.000 0.305 277 c C -0.733 173.158 174.090 -0.331 0.000 1.292 277 c CA -0.123 55.841 56.329 -0.607 0.000 1.482 277 c CB 1.723 43.691 42.510 -0.903 0.000 1.897 277 c HN 0.635 nan 8.230 nan 0.000 0.469 278 N N 0.113 118.626 118.700 -0.312 0.000 2.475 278 N HA 0.161 4.901 4.740 -0.000 0.000 0.272 278 N C 0.353 175.439 175.510 -0.707 0.000 1.482 278 N CA -0.485 52.229 53.050 -0.559 0.000 0.863 278 N CB -0.233 38.057 38.487 -0.328 0.000 1.400 278 N HN 0.718 nan 8.380 nan 0.000 0.489 279 R N 0.395 120.621 120.500 -0.456 0.000 2.319 279 R HA 0.054 4.393 4.340 -0.000 0.000 0.204 279 R C 0.150 176.290 176.300 -0.267 0.000 0.954 279 R CA 0.311 56.265 56.100 -0.244 0.000 1.066 279 R CB -0.339 29.972 30.300 0.020 0.000 0.991 279 R HN 0.554 nan 8.270 nan 0.000 0.486 280 Y N -0.745 119.522 120.300 -0.055 0.000 2.523 280 Y HA 0.270 4.820 4.550 -0.000 0.000 0.279 280 Y C 0.566 176.554 175.900 0.146 0.000 1.139 280 Y CA -0.819 57.287 58.100 0.010 0.000 1.296 280 Y CB -0.326 38.158 38.460 0.040 0.000 1.045 280 Y HN -0.265 nan 8.280 nan 0.000 0.538 281 R N 1.100 121.571 120.500 -0.048 0.000 2.583 281 R HA 0.004 4.344 4.340 -0.000 0.000 0.274 281 R C 1.326 177.641 176.300 0.025 0.000 0.998 281 R CA 0.451 56.515 56.100 -0.060 0.000 1.081 281 R CB 1.040 31.182 30.300 -0.264 0.000 0.940 281 R HN 0.277 nan 8.270 nan 0.000 0.413 282 V N 2.888 122.806 119.914 0.007 0.000 2.594 282 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 282 V C 1.616 177.843 176.094 0.223 0.000 1.069 282 V CA 2.560 64.943 62.300 0.138 0.000 1.082 282 V CB -0.214 31.632 31.823 0.040 0.000 0.680 282 V HN 0.928 nan 8.190 nan 0.000 0.469 283 A N -0.590 122.311 122.820 0.134 0.000 2.275 283 A HA 0.632 4.952 4.320 -0.000 0.000 0.212 283 A C 1.233 178.920 177.584 0.172 0.000 1.201 283 A CA 0.580 52.731 52.037 0.191 0.000 0.843 283 A CB -0.394 18.701 19.000 0.158 0.000 0.873 283 A HN 0.714 nan 8.150 nan 0.000 0.492 284 A N 1.298 124.181 122.820 0.106 0.000 2.477 284 A HA 0.508 4.828 4.320 -0.000 0.000 0.246 284 A C 0.607 178.273 177.584 0.136 0.000 1.078 284 A CA -0.196 51.889 52.037 0.080 0.000 0.770 284 A CB -0.024 18.980 19.000 0.007 0.000 1.011 284 A HN 0.703 nan 8.150 nan 0.000 0.494 285 R N 1.165 121.750 120.500 0.142 0.000 2.837 285 R HA 0.867 5.207 4.340 -0.000 0.000 0.271 285 R C -0.532 175.801 176.300 0.056 0.000 0.993 285 R CA -0.511 55.679 56.100 0.149 0.000 0.931 285 R CB 1.730 32.158 30.300 0.214 0.000 1.206 285 R HN 0.595 nan 8.270 nan 0.000 0.474 286 S N -0.264 115.380 115.700 -0.093 0.000 2.790 286 S HA 0.763 5.233 4.470 -0.000 0.000 0.292 286 S C -1.547 172.724 174.600 -0.548 0.000 1.197 286 S CA -0.049 57.893 58.200 -0.429 0.000 0.851 286 S CB 1.653 64.461 63.200 -0.653 0.000 1.217 286 S HN 0.968 nan 8.310 nan 0.000 0.526 287 S N 1.192 116.494 115.700 -0.663 0.000 2.661 287 S HA 0.799 5.269 4.470 -0.000 0.000 0.268 287 S C -1.574 172.780 174.600 -0.409 0.000 1.162 287 S CA -0.785 57.132 58.200 -0.471 0.000 0.817 287 S CB 1.521 64.402 63.200 -0.533 0.000 1.141 287 S HN 0.840 nan 8.310 nan 0.000 0.477 288 N N 0.063 118.659 118.700 -0.174 0.000 3.049 288 N HA 0.364 5.104 4.740 -0.000 0.000 0.244 288 N C -1.374 174.227 175.510 0.152 0.000 1.203 288 N CA 0.211 53.208 53.050 -0.088 0.000 0.945 288 N CB 1.849 40.194 38.487 -0.237 0.000 1.616 288 N HN 1.057 nan 8.380 nan 0.000 0.505 289 T N 0.700 115.310 114.554 0.093 0.000 2.928 289 T HA 0.199 4.549 4.350 -0.000 0.000 0.305 289 T C -1.512 173.274 174.700 0.144 0.000 1.035 289 T CA -0.660 61.498 62.100 0.097 0.000 1.145 289 T CB 0.841 69.725 68.868 0.028 0.000 0.963 289 T HN 0.384 nan 8.240 nan 0.000 0.545 290 P HA -0.087 nan 4.420 nan 0.000 0.225 290 P C 0.793 178.057 177.300 -0.060 0.000 1.148 290 P CA 1.009 64.004 63.100 -0.175 0.000 0.779 290 P CB 0.045 31.554 31.700 -0.319 0.000 0.780 291 D N -1.563 118.846 120.400 0.015 0.000 2.339 291 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 291 D C 0.279 176.603 176.300 0.040 0.000 1.050 291 D CA -0.050 53.966 54.000 0.026 0.000 0.856 291 D CB -0.475 40.333 40.800 0.013 0.000 0.922 291 D HN -0.058 nan 8.370 nan 0.000 0.518 292 S N -0.099 115.666 115.700 0.108 0.000 2.601 292 S HA 0.542 5.011 4.470 -0.000 0.000 0.271 292 S C 0.114 174.848 174.600 0.224 0.000 1.305 292 S CA -0.530 57.728 58.200 0.097 0.000 1.022 292 S CB 1.123 64.366 63.200 0.072 0.000 0.940 292 S HN 0.475 nan 8.310 nan 0.000 0.525 293 S N 0.475 116.251 115.700 0.128 0.000 2.579 293 S HA 0.878 5.348 4.470 -0.000 0.000 0.272 293 S C -0.871 173.796 174.600 0.112 0.000 1.141 293 S CA -0.760 57.559 58.200 0.200 0.000 0.843 293 S CB 1.720 65.096 63.200 0.294 0.000 1.122 293 S HN 1.007 nan 8.310 nan 0.000 0.468 294 S N -0.362 115.385 115.700 0.080 0.000 2.615 294 S HA 0.670 5.140 4.470 -0.000 0.000 0.268 294 S C 0.611 175.061 174.600 -0.249 0.000 1.146 294 S CA -0.468 57.707 58.200 -0.042 0.000 0.818 294 S CB 0.588 63.541 63.200 -0.413 0.000 1.111 294 S HN 1.644 nan 8.310 nan 0.000 0.465 295 G N 0.612 109.382 108.800 -0.051 0.000 2.848 295 G HA2 0.053 4.013 3.960 -0.000 0.000 0.208 295 G HA3 0.053 4.013 3.960 -0.000 0.000 0.208 295 G C 0.638 175.715 174.900 0.295 0.000 1.152 295 G CA 0.592 45.663 45.100 -0.047 0.000 0.789 295 G HN 0.965 nan 8.290 nan 0.000 0.531 296 N N -0.710 118.188 118.700 0.330 0.000 2.291 296 N HA 0.205 4.945 4.740 -0.000 0.000 0.244 296 N C -0.554 175.128 175.510 0.286 0.000 1.216 296 N CA -0.473 52.776 53.050 0.331 0.000 0.879 296 N CB 0.486 39.099 38.487 0.209 0.000 1.167 296 N HN 0.149 nan 8.380 nan 0.000 0.515 297 L N 0.011 121.344 121.223 0.184 0.000 2.441 297 L HA 0.882 5.222 4.340 -0.000 0.000 0.270 297 L C -0.138 176.830 176.870 0.162 0.000 0.973 297 L CA -0.364 54.554 54.840 0.130 0.000 0.842 297 L CB 1.523 43.554 42.059 -0.046 0.000 1.239 297 L HN 0.174 nan 8.230 nan 0.000 0.406 298 G N 3.051 111.979 108.800 0.212 0.000 3.214 298 G HA2 0.752 4.712 3.960 -0.000 0.000 0.188 298 G HA3 0.752 4.712 3.960 -0.000 0.000 0.188 298 G C -1.331 173.891 174.900 0.537 0.000 1.126 298 G CA 0.005 45.310 45.100 0.341 0.000 0.796 298 G HN 0.823 nan 8.290 nan 0.000 0.631 299 F N -1.226 118.832 119.950 0.180 0.000 2.744 299 F HA 0.787 5.313 4.527 -0.000 0.000 0.311 299 F C -0.871 175.044 175.800 0.191 0.000 1.144 299 F CA -1.570 56.572 58.000 0.236 0.000 0.938 299 F CB 1.123 40.286 39.000 0.272 0.000 1.292 299 F HN 0.775 nan 8.300 nan 0.000 0.444 300 R N 1.330 121.981 120.500 0.252 0.000 2.803 300 R HA 0.908 5.248 4.340 -0.000 0.000 0.276 300 R C -1.584 174.896 176.300 0.300 0.000 0.978 300 R CA -0.602 55.575 56.100 0.129 0.000 0.939 300 R CB 1.530 31.937 30.300 0.178 0.000 1.179 300 R HN 0.870 nan 8.270 nan 0.000 0.472 301 C N 0.895 120.338 119.300 0.239 0.000 2.325 301 C HA 0.958 5.418 4.460 -0.000 0.000 0.370 301 C C 0.358 175.500 174.990 0.254 0.000 1.217 301 C CA 0.049 59.242 59.018 0.290 0.000 2.254 301 C CB 1.227 29.147 27.740 0.299 0.000 2.282 301 C HN 0.977 nan 8.230 nan 0.000 0.564 302 A N 1.397 124.362 122.820 0.242 0.000 2.524 302 A HA 0.913 5.233 4.320 -0.000 0.000 0.289 302 A C -1.311 176.403 177.584 0.218 0.000 1.248 302 A CA -0.356 51.841 52.037 0.265 0.000 0.712 302 A CB 1.365 20.550 19.000 0.307 0.000 1.312 302 A HN 0.799 nan 8.150 nan 0.000 0.441 303 N N -0.185 118.678 118.700 0.270 0.000 2.636 303 N HA 0.291 5.031 4.740 -0.000 0.000 0.261 303 N C -2.177 173.509 175.510 0.293 0.000 1.195 303 N CA -0.451 52.725 53.050 0.210 0.000 0.902 303 N CB 1.857 40.405 38.487 0.101 0.000 1.627 303 N HN 0.620 nan 8.380 nan 0.000 0.491 304 D N 0.785 121.311 120.400 0.211 0.000 2.443 304 D HA 0.357 4.997 4.640 -0.000 0.000 0.239 304 D C 0.227 176.701 176.300 0.290 0.000 1.136 304 D CA 0.318 54.450 54.000 0.219 0.000 0.879 304 D CB 0.782 41.665 40.800 0.138 0.000 1.195 304 D HN 0.529 nan 8.370 nan 0.000 0.443 305 A N 0.000 122.986 122.820 0.277 0.000 2.254 305 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 305 A CA 0.000 52.192 52.037 0.259 0.000 0.836 305 A CB 0.000 19.039 19.000 0.065 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486