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 2g3o_1_C DATA FIRST_RESID 2 DATA SEQUENCE PAMKIECRIT GTLNGVEFEL VGGGEGTPEQ GRMTNKMKST KGALTFSPYL DATA SEQUENCE LSHVMXXXFY HFGTYPSGYE NPFLHAINNG GYTNTRIEKY EDGGVLHVSF DATA SEQUENCE SYRYEAGRVI GDFKVVGTGF PEDSVIFTDK IIRSNATVEH LHPMGDNVLV DATA SEQUENCE GSFARTFSLR DGGYYSFVVD SHMHFKSAIH PSILQNGGPM FAFRRVEELH DATA SEQUENCE SNTELGIVEY QHAFKTPI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.336 177.300 0.061 0.000 1.155 2 P CA 0.000 63.130 63.100 0.049 0.000 0.800 2 P CB 0.000 31.724 31.700 0.041 0.000 0.726 3 A N 0.700 123.547 122.820 0.044 0.000 2.331 3 A HA 0.702 5.023 4.320 0.001 0.000 0.283 3 A C 0.357 177.970 177.584 0.048 0.000 1.142 3 A CA 0.022 52.081 52.037 0.037 0.000 0.812 3 A CB 0.315 19.312 19.000 -0.004 0.000 1.074 3 A HN 0.922 nan 8.150 nan 0.000 0.497 4 M N 2.729 122.381 119.600 0.087 0.000 2.146 4 M HA 0.483 4.963 4.480 0.001 0.000 0.357 4 M C 0.521 176.838 176.300 0.028 0.000 1.261 4 M CA -0.235 55.145 55.300 0.133 0.000 1.106 4 M CB 0.457 33.281 32.600 0.373 0.000 1.612 4 M HN 0.740 nan 8.290 nan 0.000 0.470 5 K N 5.772 126.185 120.400 0.021 0.000 2.368 5 K HA 0.447 4.768 4.320 0.001 0.000 0.282 5 K C -0.918 175.650 176.600 -0.053 0.000 1.035 5 K CA 0.065 56.333 56.287 -0.031 0.000 0.973 5 K CB -0.185 32.309 32.500 -0.011 0.000 0.957 5 K HN 0.806 nan 8.250 nan 0.000 0.474 6 I N 2.556 123.036 120.570 -0.149 0.000 2.378 6 I HA 0.271 4.441 4.170 0.001 0.000 0.291 6 I C 0.080 176.103 176.117 -0.156 0.000 0.992 6 I CA -0.660 60.494 61.300 -0.243 0.000 1.154 6 I CB 2.011 39.698 38.000 -0.523 0.000 1.315 6 I HN 0.746 nan 8.210 nan 0.000 0.448 7 E N 4.612 124.760 120.200 -0.086 0.000 2.195 7 E HA 0.578 4.929 4.350 0.001 0.000 0.271 7 E C -1.522 175.090 176.600 0.020 0.000 0.923 7 E CA -0.631 55.746 56.400 -0.039 0.000 0.790 7 E CB 2.747 32.432 29.700 -0.026 0.000 1.155 7 E HN 0.521 nan 8.360 nan 0.000 0.402 8 C N 1.770 121.066 119.300 -0.007 0.000 2.880 8 C HA 0.876 5.337 4.460 0.001 0.000 0.320 8 C C -1.092 173.813 174.990 -0.142 0.000 1.176 8 C CA -0.214 58.779 59.018 -0.042 0.000 1.390 8 C CB 0.857 28.681 27.740 0.141 0.000 1.846 8 C HN 0.923 nan 8.230 nan 0.000 0.478 9 R N 3.972 124.294 120.500 -0.297 0.000 2.574 9 R HA 0.880 5.220 4.340 0.001 0.000 0.288 9 R C -1.641 174.484 176.300 -0.292 0.000 1.004 9 R CA -0.289 55.671 56.100 -0.233 0.000 0.895 9 R CB 0.949 31.131 30.300 -0.196 0.000 1.191 9 R HN 0.833 nan 8.270 nan 0.000 0.444 10 I N 2.755 123.240 120.570 -0.142 0.000 2.418 10 I HA 0.590 4.761 4.170 0.001 0.000 0.287 10 I C -0.007 176.045 176.117 -0.108 0.000 1.008 10 I CA -0.839 60.416 61.300 -0.074 0.000 1.104 10 I CB 2.651 40.705 38.000 0.090 0.000 1.264 10 I HN 0.885 nan 8.210 nan 0.000 0.438 11 T N 1.771 116.202 114.554 -0.205 0.000 2.900 11 T HA 0.953 5.303 4.350 0.001 0.000 0.295 11 T C -0.253 174.134 174.700 -0.521 0.000 1.044 11 T CA -0.790 61.104 62.100 -0.343 0.000 0.995 11 T CB 2.470 71.194 68.868 -0.240 0.000 1.072 11 T HN 0.943 nan 8.240 nan 0.000 0.473 12 G N 0.820 109.118 108.800 -0.837 0.000 2.323 12 G HA2 0.554 4.514 3.960 0.001 0.000 0.291 12 G HA3 0.554 4.514 3.960 0.001 0.000 0.291 12 G C -0.913 173.548 174.900 -0.732 0.000 1.278 12 G CA -0.186 44.475 45.100 -0.731 0.000 0.860 12 G HN 1.421 nan 8.290 nan 0.000 0.504 13 T N -2.230 112.167 114.554 -0.262 0.000 2.907 13 T HA 0.739 5.089 4.350 0.001 0.000 0.292 13 T C -1.129 173.718 174.700 0.244 0.000 1.043 13 T CA -0.656 61.466 62.100 0.037 0.000 1.003 13 T CB 2.154 71.031 68.868 0.014 0.000 1.084 13 T HN 1.222 nan 8.240 nan 0.000 0.483 14 L N 2.917 124.271 121.223 0.218 0.000 2.471 14 L HA 0.484 4.824 4.340 0.001 0.000 0.263 14 L C -0.670 176.224 176.870 0.039 0.000 0.985 14 L CA -0.167 54.654 54.840 -0.031 0.000 0.868 14 L CB 0.568 42.297 42.059 -0.550 0.000 1.203 14 L HN 0.833 nan 8.230 nan 0.000 0.429 15 N N 3.825 122.577 118.700 0.088 0.000 2.738 15 N HA -0.197 4.544 4.740 0.001 0.000 0.249 15 N C 0.942 176.494 175.510 0.070 0.000 1.047 15 N CA 1.375 54.489 53.050 0.107 0.000 0.707 15 N CB -1.272 37.303 38.487 0.147 0.000 0.937 15 N HN 1.125 nan 8.380 nan 0.000 0.545 16 G N -3.135 105.704 108.800 0.066 0.000 2.253 16 G HA2 -0.169 3.791 3.960 0.001 0.000 0.251 16 G HA3 -0.169 3.791 3.960 0.001 0.000 0.251 16 G C 0.362 175.294 174.900 0.055 0.000 0.998 16 G CA 0.686 45.814 45.100 0.047 0.000 0.621 16 G HN 1.325 nan 8.290 nan 0.000 0.524 17 V N 0.977 120.943 119.914 0.086 0.000 2.385 17 V HA 0.706 4.827 4.120 0.001 0.000 0.269 17 V C 0.491 176.693 176.094 0.181 0.000 1.043 17 V CA -0.239 62.130 62.300 0.115 0.000 0.906 17 V CB 0.532 32.431 31.823 0.128 0.000 0.995 17 V HN 0.388 nan 8.190 nan 0.000 0.467 18 E N 4.493 124.764 120.200 0.119 0.000 2.383 18 E HA 0.606 4.957 4.350 0.001 0.000 0.264 18 E C -0.870 175.854 176.600 0.207 0.000 1.050 18 E CA 0.346 56.793 56.400 0.078 0.000 0.896 18 E CB 1.034 30.732 29.700 -0.004 0.000 0.982 18 E HN 0.789 nan 8.360 nan 0.000 0.424 19 F N -1.494 118.488 119.950 0.053 0.000 2.601 19 F HA 0.765 5.293 4.527 0.000 0.000 0.309 19 F C -0.654 175.161 175.800 0.025 0.000 1.089 19 F CA -0.895 57.144 58.000 0.064 0.000 0.940 19 F CB 1.183 40.288 39.000 0.175 0.000 1.273 19 F HN 0.373 nan 8.300 nan 0.000 0.450 20 E N 2.342 122.616 120.200 0.124 0.000 2.321 20 E HA 0.788 5.138 4.350 0.001 0.000 0.278 20 E C -2.454 174.186 176.600 0.068 0.000 0.902 20 E CA -0.800 55.608 56.400 0.014 0.000 0.758 20 E CB 2.209 31.879 29.700 -0.051 0.000 1.213 20 E HN 0.812 nan 8.360 nan 0.000 0.426 21 L N 0.332 121.581 121.223 0.044 0.000 2.445 21 L HA 0.854 5.194 4.340 0.001 0.000 0.262 21 L C -0.495 176.367 176.870 -0.012 0.000 0.974 21 L CA -1.069 53.788 54.840 0.027 0.000 0.822 21 L CB 2.469 44.562 42.059 0.056 0.000 1.339 21 L HN 0.830 nan 8.230 nan 0.000 0.409 22 V N -0.899 119.004 119.914 -0.019 0.000 2.888 22 V HA 1.111 5.231 4.120 0.001 0.000 0.309 22 V C -0.230 175.851 176.094 -0.022 0.000 1.114 22 V CA 0.226 62.506 62.300 -0.035 0.000 0.940 22 V CB 1.159 32.956 31.823 -0.044 0.000 1.021 22 V HN 0.978 nan 8.190 nan 0.000 0.426 23 G N 1.223 110.010 108.800 -0.023 0.000 2.498 23 G HA2 0.871 4.831 3.960 0.001 0.000 0.181 23 G HA3 0.871 4.831 3.960 0.001 0.000 0.181 23 G C -0.088 174.801 174.900 -0.019 0.000 1.169 23 G CA 0.194 45.284 45.100 -0.016 0.000 0.992 23 G HN 2.403 nan 8.290 nan 0.000 0.490 24 G N -2.549 106.240 108.800 -0.019 0.000 2.352 24 G HA2 0.724 4.684 3.960 0.001 0.000 0.283 24 G HA3 0.724 4.684 3.960 0.001 0.000 0.283 24 G C 0.016 174.872 174.900 -0.074 0.000 1.308 24 G CA 1.159 46.227 45.100 -0.053 0.000 0.892 24 G HN 2.349 nan 8.290 nan 0.000 0.504 25 G N -1.379 107.343 108.800 -0.130 0.000 2.704 25 G HA2 0.611 4.572 3.960 0.001 0.000 0.118 25 G HA3 0.611 4.572 3.960 0.001 0.000 0.118 25 G C -1.299 173.493 174.900 -0.181 0.000 1.197 25 G CA 0.351 45.371 45.100 -0.133 0.000 1.152 25 G HN 0.806 nan 8.290 nan 0.000 0.571 26 E N -1.263 118.802 120.200 -0.225 0.000 2.392 26 E HA 0.593 4.943 4.350 0.001 0.000 0.269 26 E C -0.810 175.518 176.600 -0.454 0.000 0.924 26 E CA -0.858 55.386 56.400 -0.261 0.000 0.784 26 E CB 2.615 32.221 29.700 -0.157 0.000 1.292 26 E HN 0.764 nan 8.360 nan 0.000 0.447 27 G N -0.330 108.142 108.800 -0.547 0.000 2.659 27 G HA2 0.494 4.454 3.960 0.001 0.000 0.296 27 G HA3 0.494 4.454 3.960 0.001 0.000 0.296 27 G C -1.398 173.360 174.900 -0.236 0.000 1.369 27 G CA -0.419 44.171 45.100 -0.850 0.000 0.937 27 G HN 0.245 nan 8.290 nan 0.000 0.485 28 T N 1.836 116.357 114.554 -0.055 0.000 3.009 28 T HA 0.534 4.884 4.350 0.001 0.000 0.346 28 T C -1.798 173.046 174.700 0.240 0.000 1.092 28 T CA -1.454 60.720 62.100 0.123 0.000 1.080 28 T CB 1.720 70.626 68.868 0.063 0.000 1.037 28 T HN 0.137 nan 8.240 nan 0.000 0.487 29 P HA -0.127 nan 4.420 nan 0.000 0.216 29 P C 1.515 178.957 177.300 0.237 0.000 1.150 29 P CA 0.898 64.195 63.100 0.328 0.000 0.837 29 P CB 0.218 32.068 31.700 0.251 0.000 0.786 30 E N 0.177 120.494 120.200 0.195 0.000 2.274 30 E HA -0.214 4.136 4.350 0.001 0.000 0.194 30 E C 1.881 178.597 176.600 0.194 0.000 0.996 30 E CA 1.039 57.545 56.400 0.176 0.000 0.840 30 E CB -0.706 29.076 29.700 0.138 0.000 0.772 30 E HN 0.349 nan 8.360 nan 0.000 0.491 31 Q N 0.401 120.318 119.800 0.195 0.000 2.354 31 Q HA 0.086 4.427 4.340 0.001 0.000 0.203 31 Q C 0.834 177.007 176.000 0.288 0.000 0.933 31 Q CA 0.898 56.837 55.803 0.226 0.000 0.901 31 Q CB 0.157 29.003 28.738 0.180 0.000 1.007 31 Q HN 0.450 nan 8.270 nan 0.000 0.495 32 G N 1.392 110.318 108.800 0.210 0.000 2.160 32 G HA2 -0.314 3.646 3.960 0.001 0.000 0.244 32 G HA3 -0.314 3.646 3.960 0.001 0.000 0.244 32 G C -0.172 174.733 174.900 0.009 0.000 1.022 32 G CA 0.495 45.652 45.100 0.095 0.000 0.741 32 G HN 0.321 nan 8.290 nan 0.000 0.508 33 R N -0.329 120.167 120.500 -0.008 0.000 2.599 33 R HA 0.805 5.146 4.340 0.001 0.000 0.295 33 R C 0.193 176.352 176.300 -0.235 0.000 0.963 33 R CA -0.806 55.138 56.100 -0.260 0.000 0.883 33 R CB 0.836 30.987 30.300 -0.248 0.000 1.171 33 R HN 0.581 nan 8.270 nan 0.000 0.450 34 M N 0.658 120.075 119.600 -0.306 0.000 2.575 34 M HA 0.554 5.034 4.480 0.001 0.000 0.284 34 M C -1.212 174.935 176.300 -0.255 0.000 1.253 34 M CA -0.637 54.450 55.300 -0.355 0.000 0.861 34 M CB 2.463 34.833 32.600 -0.382 0.000 1.733 34 M HN 0.564 nan 8.290 nan 0.000 0.462 35 T N -0.872 113.538 114.554 -0.240 0.000 2.924 35 T HA 0.739 5.090 4.350 0.001 0.000 0.291 35 T C -1.073 173.558 174.700 -0.115 0.000 1.045 35 T CA -0.709 61.308 62.100 -0.139 0.000 1.015 35 T CB 1.666 70.467 68.868 -0.112 0.000 1.103 35 T HN 0.810 nan 8.240 nan 0.000 0.496 36 N N 0.702 119.384 118.700 -0.031 0.000 2.537 36 N HA 0.311 5.052 4.740 0.001 0.000 0.281 36 N C -1.889 173.645 175.510 0.041 0.000 1.097 36 N CA -0.511 52.545 53.050 0.011 0.000 0.964 36 N CB 2.071 40.622 38.487 0.107 0.000 1.588 36 N HN 0.699 nan 8.380 nan 0.000 0.511 37 K N 3.165 123.578 120.400 0.021 0.000 2.413 37 K HA 0.573 4.893 4.320 0.001 0.000 0.257 37 K C -0.683 175.931 176.600 0.024 0.000 0.946 37 K CA -0.386 55.917 56.287 0.028 0.000 0.823 37 K CB 1.868 34.373 32.500 0.008 0.000 1.109 37 K HN 0.467 nan 8.250 nan 0.000 0.427 38 M N 2.221 121.840 119.600 0.031 0.000 2.457 38 M HA 0.421 4.902 4.480 0.001 0.000 0.300 38 M C -0.431 175.868 176.300 -0.002 0.000 1.141 38 M CA -0.901 54.408 55.300 0.016 0.000 0.901 38 M CB 2.004 34.623 32.600 0.031 0.000 1.687 38 M HN 0.515 nan 8.290 nan 0.000 0.449 39 K N 1.190 121.584 120.400 -0.010 0.000 2.203 39 K HA 0.705 5.025 4.320 0.001 0.000 0.251 39 K C -0.247 176.341 176.600 -0.020 0.000 0.944 39 K CA -0.842 55.433 56.287 -0.020 0.000 0.829 39 K CB 1.900 34.389 32.500 -0.018 0.000 1.125 39 K HN 0.768 nan 8.250 nan 0.000 0.430 40 S N 0.314 115.997 115.700 -0.029 0.000 2.549 40 S HA 0.165 4.635 4.470 0.001 0.000 0.279 40 S C 1.288 175.881 174.600 -0.012 0.000 1.321 40 S CA 0.478 58.667 58.200 -0.017 0.000 1.054 40 S CB 0.274 63.452 63.200 -0.037 0.000 0.899 40 S HN 1.009 nan 8.310 nan 0.000 0.497 41 T N 1.262 115.814 114.554 -0.003 0.000 3.040 41 T HA 0.214 4.564 4.350 0.001 0.000 0.252 41 T C 1.661 176.359 174.700 -0.003 0.000 1.064 41 T CA 0.572 62.667 62.100 -0.008 0.000 1.110 41 T CB -0.442 68.417 68.868 -0.015 0.000 0.921 41 T HN 0.650 nan 8.240 nan 0.000 0.480 42 K N 1.511 121.918 120.400 0.011 0.000 2.505 42 K HA 0.573 4.893 4.320 0.001 0.000 0.192 42 K C 1.191 177.798 176.600 0.010 0.000 1.025 42 K CA 0.310 56.608 56.287 0.018 0.000 1.086 42 K CB -1.373 31.155 32.500 0.047 0.000 0.840 42 K HN 1.296 nan 8.250 nan 0.000 0.514 43 G N -0.299 108.499 108.800 -0.003 0.000 2.883 43 G HA2 0.363 4.324 3.960 0.001 0.000 0.219 43 G HA3 0.363 4.324 3.960 0.001 0.000 0.219 43 G C 0.389 175.274 174.900 -0.024 0.000 0.908 43 G CA 0.197 45.288 45.100 -0.015 0.000 0.978 43 G HN 2.058 nan 8.290 nan 0.000 0.365 44 A N 1.134 123.926 122.820 -0.047 0.000 2.202 44 A HA 0.027 4.347 4.320 0.001 0.000 0.597 44 A C 0.650 178.173 177.584 -0.102 0.000 0.318 44 A CA 0.986 52.977 52.037 -0.077 0.000 0.265 44 A CB -1.087 17.878 19.000 -0.057 0.000 3.467 44 A HN 2.073 nan 8.150 nan 0.000 0.477 45 L N 2.304 123.404 121.223 -0.206 0.000 2.467 45 L HA 0.321 4.661 4.340 0.001 0.000 0.270 45 L C 1.995 178.721 176.870 -0.240 0.000 1.205 45 L CA 0.360 54.992 54.840 -0.347 0.000 0.828 45 L CB 0.611 42.180 42.059 -0.815 0.000 1.101 45 L HN 1.081 nan 8.230 nan 0.000 0.479 46 T N -2.071 112.430 114.554 -0.088 0.000 3.129 46 T HA 0.187 4.537 4.350 0.001 0.000 0.251 46 T C -0.003 174.853 174.700 0.260 0.000 1.117 46 T CA -0.131 62.037 62.100 0.112 0.000 1.034 46 T CB -0.411 68.579 68.868 0.203 0.000 0.968 46 T HN 0.406 nan 8.240 nan 0.000 0.526 47 F N -1.103 118.806 119.950 -0.068 0.000 2.675 47 F HA 0.787 5.315 4.527 0.001 0.000 0.324 47 F C -0.122 175.549 175.800 -0.216 0.000 1.106 47 F CA -1.900 55.998 58.000 -0.170 0.000 0.970 47 F CB 1.195 39.952 39.000 -0.405 0.000 1.385 47 F HN -0.215 nan 8.300 nan 0.000 0.489 48 S N 2.693 118.315 115.700 -0.130 0.000 2.515 48 S HA 0.165 4.635 4.470 0.001 0.000 0.285 48 S C -1.236 173.235 174.600 -0.215 0.000 1.265 48 S CA -1.078 57.046 58.200 -0.126 0.000 1.079 48 S CB 0.397 63.552 63.200 -0.075 0.000 0.877 48 S HN 0.551 nan 8.310 nan 0.000 0.493 49 P HA -0.107 nan 4.420 nan 0.000 0.225 49 P C 0.471 177.501 177.300 -0.451 0.000 1.148 49 P CA 1.108 63.896 63.100 -0.520 0.000 0.779 49 P CB -0.079 31.254 31.700 -0.612 0.000 0.780 50 Y N -0.450 119.816 120.300 -0.056 0.000 2.439 50 Y HA -0.018 4.532 4.550 0.000 0.000 0.292 50 Y C 2.425 178.503 175.900 0.297 0.000 1.130 50 Y CA 0.479 58.712 58.100 0.221 0.000 1.254 50 Y CB -0.949 37.629 38.460 0.196 0.000 1.000 50 Y HN -0.108 nan 8.280 nan 0.000 0.554 51 L N -0.590 120.765 121.223 0.219 0.000 2.465 51 L HA -0.066 4.274 4.340 0.001 0.000 0.224 51 L C 1.290 178.373 176.870 0.355 0.000 1.145 51 L CA 1.060 56.097 54.840 0.328 0.000 0.834 51 L CB -0.058 42.027 42.059 0.044 0.000 0.944 51 L HN 0.242 nan 8.230 nan 0.000 0.451 52 L N -2.089 119.258 121.223 0.207 0.000 2.616 52 L HA 0.108 4.448 4.340 0.001 0.000 0.229 52 L C 2.178 179.151 176.870 0.173 0.000 1.110 52 L CA -0.018 54.889 54.840 0.112 0.000 0.884 52 L CB -0.017 42.068 42.059 0.043 0.000 1.115 52 L HN 0.105 nan 8.230 nan 0.000 0.481 53 S N -0.073 115.831 115.700 0.342 0.000 2.370 53 S HA -0.200 4.271 4.470 0.001 0.000 0.226 53 S C 1.787 176.628 174.600 0.401 0.000 1.033 53 S CA 1.616 60.068 58.200 0.420 0.000 1.011 53 S CB -0.390 63.139 63.200 0.549 0.000 0.852 53 S HN 0.604 nan 8.310 nan 0.000 0.457 54 H N 0.092 119.389 119.070 0.378 0.000 2.547 54 H HA 0.294 4.850 4.556 0.000 0.000 0.266 54 H C 1.392 176.961 175.328 0.402 0.000 0.988 54 H CA 0.398 56.662 56.048 0.360 0.000 1.147 54 H CB -0.364 29.643 29.762 0.409 0.000 1.365 54 H HN 0.291 nan 8.280 nan 0.000 0.589 55 V N 1.252 121.184 119.914 0.031 0.000 2.949 55 V HA 0.022 4.143 4.120 0.001 0.000 0.245 55 V C 1.629 177.951 176.094 0.379 0.000 1.086 55 V CA 0.940 63.344 62.300 0.173 0.000 1.097 55 V CB -0.008 31.834 31.823 0.032 0.000 0.762 55 V HN 0.401 nan 8.190 nan 0.000 0.470 61 Y N 0.038 120.346 120.300 0.014 0.000 2.639 61 Y HA -0.146 4.404 4.550 0.000 0.000 0.297 61 Y C 2.128 177.971 175.900 -0.094 0.000 1.151 61 Y CA 0.364 58.288 58.100 -0.293 0.000 1.335 61 Y CB -0.173 37.568 38.460 -1.199 0.000 0.994 61 Y HN 0.604 nan 8.280 nan 0.000 0.548 62 H N -0.707 118.404 119.070 0.068 0.000 2.426 62 H HA -0.168 4.388 4.556 0.001 0.000 0.298 62 H C 0.729 175.910 175.328 -0.244 0.000 1.107 62 H CA 1.184 57.138 56.048 -0.155 0.000 1.298 62 H CB -0.429 29.001 29.762 -0.553 0.000 1.377 62 H HN 0.395 nan 8.280 nan 0.000 0.519 63 F N 1.135 121.299 119.950 0.355 0.000 2.730 63 F HA 0.314 4.842 4.527 0.000 0.000 0.295 63 F C 1.385 177.288 175.800 0.171 0.000 1.143 63 F CA -0.443 57.692 58.000 0.224 0.000 1.367 63 F CB 0.599 39.695 39.000 0.161 0.000 0.970 63 F HN -0.032 nan 8.300 nan 0.000 0.514 64 G N 0.446 109.437 108.800 0.318 0.000 2.348 64 G HA2 0.432 4.392 3.960 0.001 0.000 0.312 64 G HA3 0.432 4.392 3.960 0.001 0.000 0.312 64 G C -0.131 174.970 174.900 0.334 0.000 1.126 64 G CA -0.522 44.732 45.100 0.257 0.000 0.865 64 G HN 0.113 nan 8.290 nan 0.000 0.474 65 T N -0.600 114.103 114.554 0.248 0.000 2.907 65 T HA 0.456 4.807 4.350 0.001 0.000 0.298 65 T C -0.604 174.284 174.700 0.313 0.000 1.017 65 T CA -0.135 62.157 62.100 0.319 0.000 1.118 65 T CB 0.880 69.963 68.868 0.358 0.000 0.948 65 T HN 0.366 nan 8.240 nan 0.000 0.531 66 Y N 1.940 122.333 120.300 0.156 0.000 2.485 66 Y HA 0.474 5.024 4.550 0.000 0.000 0.345 66 Y C -1.879 174.109 175.900 0.147 0.000 0.998 66 Y CA -2.554 55.622 58.100 0.127 0.000 1.059 66 Y CB 1.953 40.477 38.460 0.106 0.000 1.234 66 Y HN 0.587 nan 8.280 nan 0.000 0.461 67 P HA 0.001 nan 4.420 nan 0.000 0.269 67 P C -0.727 176.751 177.300 0.296 0.000 1.217 67 P CA -0.259 62.960 63.100 0.199 0.000 0.783 67 P CB 0.504 32.266 31.700 0.102 0.000 0.898 68 S N -0.400 115.429 115.700 0.215 0.000 2.563 68 S HA 0.294 4.764 4.470 0.001 0.000 0.294 68 S C 1.382 176.094 174.600 0.186 0.000 1.279 68 S CA 0.231 58.533 58.200 0.171 0.000 1.069 68 S CB -0.609 62.658 63.200 0.111 0.000 0.828 68 S HN 1.051 nan 8.310 nan 0.000 0.497 69 G N 1.327 110.177 108.800 0.084 0.000 2.199 69 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 69 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 69 G C -0.222 174.545 174.900 -0.222 0.000 0.982 69 G CA 0.284 45.342 45.100 -0.071 0.000 0.632 69 G HN 0.770 nan 8.290 nan 0.000 0.529 70 Y N 0.558 120.883 120.300 0.042 0.000 2.487 70 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 70 Y C 0.448 176.357 175.900 0.014 0.000 1.076 70 Y CA 0.180 58.305 58.100 0.041 0.000 1.115 70 Y CB 1.759 40.302 38.460 0.137 0.000 1.235 70 Y HN 0.426 nan 8.280 nan 0.000 0.468 71 E N 1.268 121.494 120.200 0.043 0.000 2.248 71 E HA 0.304 4.655 4.350 0.001 0.000 0.267 71 E C -1.130 175.182 176.600 -0.480 0.000 0.877 71 E CA -1.211 55.105 56.400 -0.139 0.000 0.759 71 E CB 1.410 31.012 29.700 -0.163 0.000 1.182 71 E HN 0.615 nan 8.360 nan 0.000 0.418 72 N N 3.753 122.104 118.700 -0.582 0.000 2.429 72 N HA 0.016 4.756 4.740 0.001 0.000 0.271 72 N C -1.534 173.594 175.510 -0.637 0.000 1.272 72 N CA -1.671 50.827 53.050 -0.920 0.000 0.921 72 N CB 1.358 39.650 38.487 -0.325 0.000 1.128 72 N HN 0.275 nan 8.380 nan 0.000 0.481 73 P HA -0.094 nan 4.420 nan 0.000 0.225 73 P C 0.653 177.587 177.300 -0.611 0.000 1.148 73 P CA 1.138 63.744 63.100 -0.824 0.000 0.779 73 P CB -0.047 30.989 31.700 -1.107 0.000 0.780 74 F N -0.336 119.479 119.950 -0.225 0.000 2.743 74 F HA 0.139 4.666 4.527 0.000 0.000 0.297 74 F C 0.973 176.683 175.800 -0.149 0.000 1.131 74 F CA 0.083 57.880 58.000 -0.339 0.000 1.426 74 F CB -0.591 38.029 39.000 -0.634 0.000 1.116 74 F HN -0.178 nan 8.300 nan 0.000 0.583 75 L N -3.747 117.477 121.223 0.001 0.000 2.541 75 L HA 0.461 4.802 4.340 0.001 0.000 0.266 75 L C 0.014 176.897 176.870 0.022 0.000 0.966 75 L CA -1.426 53.429 54.840 0.025 0.000 0.871 75 L CB 0.073 42.148 42.059 0.026 0.000 1.232 75 L HN 0.032 nan 8.230 nan 0.000 0.408 76 H N 2.895 121.895 119.070 -0.117 0.000 1.452 76 H HA -0.401 4.155 4.556 0.000 0.000 0.090 76 H C 1.533 176.822 175.328 -0.066 0.000 2.967 76 H CA 2.291 58.278 56.048 -0.101 0.000 1.901 76 H CB 0.056 29.733 29.762 -0.141 0.000 2.257 76 H HN 1.447 nan 8.280 nan 0.000 0.961 77 A N -0.629 122.238 122.820 0.077 0.000 3.367 77 A HA -0.314 4.006 4.320 0.001 0.000 0.270 77 A C 1.818 179.314 177.584 -0.148 0.000 1.135 77 A CA 2.538 54.622 52.037 0.077 0.000 0.990 77 A CB -2.417 16.746 19.000 0.273 0.000 1.026 77 A HN 0.639 nan 8.150 nan 0.000 0.763 78 I N -4.081 116.351 120.570 -0.230 0.000 3.462 78 I HA 0.299 4.469 4.170 0.001 0.000 0.290 78 I C 1.828 177.834 176.117 -0.185 0.000 1.236 78 I CA 1.363 62.501 61.300 -0.270 0.000 1.418 78 I CB -0.739 37.115 38.000 -0.243 0.000 1.102 78 I HN 0.325 nan 8.210 nan 0.000 0.441 79 N N 1.701 120.252 118.700 -0.248 0.000 2.305 79 N HA -0.064 4.676 4.740 0.001 0.000 0.179 79 N C 1.656 177.077 175.510 -0.147 0.000 1.019 79 N CA 1.258 54.155 53.050 -0.255 0.000 0.869 79 N CB -0.932 37.252 38.487 -0.505 0.000 1.000 79 N HN 0.457 nan 8.380 nan 0.000 0.431 80 N N -0.051 118.587 118.700 -0.104 0.000 2.023 80 N HA -0.036 4.705 4.740 0.001 0.000 0.200 80 N C 0.924 176.457 175.510 0.039 0.000 1.048 80 N CA 2.174 55.237 53.050 0.022 0.000 0.872 80 N CB -0.252 38.319 38.487 0.139 0.000 1.070 80 N HN 0.607 nan 8.380 nan 0.000 0.441 81 G N -2.482 106.353 108.800 0.058 0.000 2.737 81 G HA2 0.586 4.547 3.960 0.001 0.000 0.290 81 G HA3 0.586 4.547 3.960 0.001 0.000 0.290 81 G C -0.030 174.974 174.900 0.174 0.000 1.482 81 G CA -0.157 44.991 45.100 0.081 0.000 1.017 81 G HN 0.412 nan 8.290 nan 0.000 0.529 82 G N 0.849 109.790 108.800 0.234 0.000 2.581 82 G HA2 0.566 4.526 3.960 0.001 0.000 0.194 82 G HA3 0.566 4.526 3.960 0.001 0.000 0.194 82 G C -0.504 174.504 174.900 0.181 0.000 1.814 82 G CA 0.113 45.355 45.100 0.238 0.000 0.745 82 G HN 1.196 nan 8.290 nan 0.000 0.802 83 Y N -1.086 119.182 120.300 -0.052 0.000 2.562 83 Y HA 0.788 5.338 4.550 0.000 0.000 0.345 83 Y C -0.292 175.572 175.900 -0.059 0.000 1.045 83 Y CA -0.798 57.100 58.100 -0.337 0.000 1.028 83 Y CB 1.058 38.844 38.460 -1.122 0.000 1.297 83 Y HN 0.638 nan 8.280 nan 0.000 0.463 84 T N 1.774 116.326 114.554 -0.003 0.000 2.856 84 T HA 0.531 4.881 4.350 0.001 0.000 0.283 84 T C -1.190 173.618 174.700 0.179 0.000 1.008 84 T CA -1.031 61.103 62.100 0.057 0.000 0.997 84 T CB 0.864 69.791 68.868 0.098 0.000 0.992 84 T HN 0.712 nan 8.240 nan 0.000 0.454 85 N N 1.184 120.000 118.700 0.195 0.000 2.372 85 N HA 0.608 5.348 4.740 0.001 0.000 0.291 85 N C -1.182 174.484 175.510 0.260 0.000 1.024 85 N CA -0.203 52.975 53.050 0.213 0.000 0.873 85 N CB 1.899 40.404 38.487 0.030 0.000 1.206 85 N HN 0.560 nan 8.380 nan 0.000 0.486 86 T N 2.367 117.058 114.554 0.228 0.000 2.840 86 T HA 0.593 4.944 4.350 0.001 0.000 0.287 86 T C -1.035 173.800 174.700 0.225 0.000 0.991 86 T CA -0.784 61.442 62.100 0.211 0.000 0.964 86 T CB 0.242 69.194 68.868 0.140 0.000 0.954 86 T HN 0.680 nan 8.240 nan 0.000 0.438 87 R N 4.011 124.667 120.500 0.260 0.000 2.686 87 R HA 0.776 5.116 4.340 0.001 0.000 0.286 87 R C -1.172 175.253 176.300 0.208 0.000 0.969 87 R CA -1.014 55.226 56.100 0.234 0.000 0.898 87 R CB 1.378 31.848 30.300 0.283 0.000 1.183 87 R HN 0.467 nan 8.270 nan 0.000 0.456 88 I N 2.113 122.772 120.570 0.148 0.000 2.339 88 I HA 0.243 4.414 4.170 0.001 0.000 0.290 88 I C -0.349 175.789 176.117 0.035 0.000 0.994 88 I CA -0.605 60.741 61.300 0.077 0.000 1.191 88 I CB 1.910 39.969 38.000 0.099 0.000 1.343 88 I HN 0.611 nan 8.210 nan 0.000 0.458 89 E N 6.138 126.370 120.200 0.053 0.000 2.141 89 E HA 0.402 4.752 4.350 0.001 0.000 0.259 89 E C -0.334 176.345 176.600 0.130 0.000 0.883 89 E CA -0.653 55.821 56.400 0.122 0.000 0.744 89 E CB 1.384 31.272 29.700 0.313 0.000 1.150 89 E HN 0.570 nan 8.360 nan 0.000 0.420 90 K N 3.032 123.445 120.400 0.021 0.000 2.248 90 K HA 0.343 4.663 4.320 0.001 0.000 0.281 90 K C -1.175 175.428 176.600 0.005 0.000 1.054 90 K CA -0.342 55.967 56.287 0.038 0.000 0.903 90 K CB 0.332 32.822 32.500 -0.016 0.000 1.077 90 K HN 0.319 nan 8.250 nan 0.000 0.474 91 Y N 0.812 121.074 120.300 -0.063 0.000 2.419 91 Y HA 0.175 4.725 4.550 0.000 0.000 0.328 91 Y C 1.859 177.729 175.900 -0.050 0.000 1.162 91 Y CA -0.674 57.395 58.100 -0.051 0.000 1.174 91 Y CB 2.046 40.465 38.460 -0.067 0.000 1.228 91 Y HN 0.865 nan 8.280 nan 0.000 0.473 92 E N -0.428 119.826 120.200 0.090 0.000 2.204 92 E HA -0.213 4.137 4.350 0.001 0.000 0.195 92 E C 0.607 177.305 176.600 0.162 0.000 0.990 92 E CA 1.699 58.160 56.400 0.101 0.000 0.821 92 E CB -0.133 29.623 29.700 0.094 0.000 0.750 92 E HN 0.742 nan 8.360 nan 0.000 0.477 93 D N -0.205 120.357 120.400 0.270 0.000 2.355 93 D HA 0.042 4.682 4.640 0.001 0.000 0.218 93 D C 1.423 177.767 176.300 0.074 0.000 1.004 93 D CA 0.792 54.917 54.000 0.208 0.000 0.880 93 D CB 0.501 41.475 40.800 0.289 0.000 0.911 93 D HN 0.408 nan 8.370 nan 0.000 0.528 94 G N -0.742 108.065 108.800 0.010 0.000 2.211 94 G HA2 -0.112 3.849 3.960 0.001 0.000 0.201 94 G HA3 -0.112 3.849 3.960 0.001 0.000 0.201 94 G C 0.638 175.380 174.900 -0.263 0.000 0.997 94 G CA -0.107 44.947 45.100 -0.076 0.000 0.652 94 G HN 0.714 nan 8.290 nan 0.000 0.500 95 G N -0.281 108.174 108.800 -0.575 0.000 2.441 95 G HA2 0.569 4.529 3.960 0.001 0.000 0.243 95 G HA3 0.569 4.529 3.960 0.001 0.000 0.243 95 G C -0.191 174.193 174.900 -0.861 0.000 1.281 95 G CA 0.522 44.670 45.100 -1.586 0.000 0.854 95 G HN 1.020 nan 8.290 nan 0.000 0.560 96 V N 2.785 122.346 119.914 -0.588 0.000 2.604 96 V HA 0.477 4.597 4.120 0.001 0.000 0.305 96 V C -0.534 175.558 176.094 -0.004 0.000 1.043 96 V CA -0.772 61.432 62.300 -0.160 0.000 0.888 96 V CB 1.832 33.562 31.823 -0.155 0.000 0.995 96 V HN 0.606 nan 8.190 nan 0.000 0.429 97 L N 4.546 125.803 121.223 0.055 0.000 2.343 97 L HA 0.564 4.905 4.340 0.001 0.000 0.278 97 L C -0.543 176.302 176.870 -0.041 0.000 0.996 97 L CA -0.129 54.773 54.840 0.103 0.000 0.831 97 L CB 1.191 43.411 42.059 0.269 0.000 1.232 97 L HN 0.593 nan 8.230 nan 0.000 0.413 98 H N 4.524 123.668 119.070 0.123 0.000 2.594 98 H HA 0.573 5.129 4.556 0.001 0.000 0.304 98 H C -0.922 174.434 175.328 0.045 0.000 1.068 98 H CA -0.326 55.773 56.048 0.085 0.000 1.308 98 H CB 1.515 31.309 29.762 0.054 0.000 1.409 98 H HN 0.258 nan 8.280 nan 0.000 0.460 99 V N 3.134 123.140 119.914 0.152 0.000 2.531 99 V HA 0.294 4.414 4.120 0.001 0.000 0.301 99 V C 0.019 176.077 176.094 -0.061 0.000 1.034 99 V CA -0.903 61.388 62.300 -0.015 0.000 0.865 99 V CB 1.767 33.583 31.823 -0.012 0.000 0.995 99 V HN 0.818 nan 8.190 nan 0.000 0.424 100 S N 3.463 119.023 115.700 -0.234 0.000 2.482 100 S HA 0.846 5.316 4.470 0.001 0.000 0.303 100 S C -1.172 173.173 174.600 -0.426 0.000 1.091 100 S CA -0.558 57.541 58.200 -0.168 0.000 1.057 100 S CB 1.335 64.486 63.200 -0.082 0.000 1.031 100 S HN 0.361 nan 8.310 nan 0.000 0.485 101 F N 1.447 121.268 119.950 -0.214 0.000 2.403 101 F HA 0.540 5.067 4.527 0.001 0.000 0.355 101 F C 0.480 176.050 175.800 -0.384 0.000 1.119 101 F CA -0.433 57.299 58.000 -0.447 0.000 1.007 101 F CB 1.946 40.521 39.000 -0.708 0.000 1.194 101 F HN 0.566 nan 8.300 nan 0.000 0.443 102 S N 2.938 118.495 115.700 -0.238 0.000 2.472 102 S HA 0.691 5.161 4.470 0.001 0.000 0.303 102 S C -1.345 172.941 174.600 -0.523 0.000 1.099 102 S CA -0.678 57.360 58.200 -0.269 0.000 1.077 102 S CB 0.962 64.072 63.200 -0.151 0.000 1.031 102 S HN 0.398 nan 8.310 nan 0.000 0.487 103 Y N 0.239 120.459 120.300 -0.134 0.000 2.462 103 Y HA 0.743 5.294 4.550 0.001 0.000 0.346 103 Y C 0.573 176.207 175.900 -0.442 0.000 0.976 103 Y CA -0.941 56.993 58.100 -0.277 0.000 1.044 103 Y CB 1.200 39.453 38.460 -0.345 0.000 1.230 103 Y HN 0.706 nan 8.280 nan 0.000 0.455 104 R N 0.834 121.123 120.500 -0.352 0.000 2.854 104 R HA 0.854 5.194 4.340 0.001 0.000 0.271 104 R C -2.152 173.850 176.300 -0.497 0.000 0.996 104 R CA -1.128 54.757 56.100 -0.359 0.000 0.961 104 R CB 0.945 31.164 30.300 -0.136 0.000 1.182 104 R HN 0.768 nan 8.270 nan 0.000 0.479 105 Y N -0.445 119.905 120.300 0.083 0.000 2.361 105 Y HA 0.610 5.160 4.550 0.001 0.000 0.337 105 Y C 0.595 176.523 175.900 0.047 0.000 0.965 105 Y CA -0.507 57.635 58.100 0.070 0.000 1.091 105 Y CB 2.625 41.126 38.460 0.069 0.000 1.182 105 Y HN 0.842 nan 8.280 nan 0.000 0.450 106 E N 2.116 122.419 120.200 0.172 0.000 2.914 106 E HA 0.589 4.939 4.350 0.001 0.000 0.246 106 E C 0.028 176.679 176.600 0.086 0.000 1.146 106 E CA -0.672 55.789 56.400 0.101 0.000 0.803 106 E CB 0.864 30.599 29.700 0.058 0.000 1.409 106 E HN 1.403 nan 8.360 nan 0.000 0.392 107 A N 0.584 123.454 122.820 0.083 0.000 2.183 107 A HA 0.329 4.650 4.320 0.001 0.000 0.278 107 A C 1.622 179.243 177.584 0.061 0.000 1.404 107 A CA 1.360 53.434 52.037 0.060 0.000 0.737 107 A CB -1.810 17.215 19.000 0.043 0.000 1.172 107 A HN 2.550 nan 8.150 nan 0.000 0.338 108 G N -1.945 106.898 108.800 0.073 0.000 2.212 108 G HA2 0.437 4.398 3.960 0.001 0.000 0.255 108 G HA3 0.437 4.398 3.960 0.001 0.000 0.255 108 G C 0.249 175.202 174.900 0.088 0.000 1.062 108 G CA 1.354 46.498 45.100 0.074 0.000 0.815 108 G HN 3.051 nan 8.290 nan 0.000 0.497 109 R N -1.803 118.766 120.500 0.115 0.000 2.561 109 R HA 0.912 5.253 4.340 0.001 0.000 0.266 109 R C -0.237 176.161 176.300 0.164 0.000 1.091 109 R CA 0.059 56.226 56.100 0.110 0.000 0.927 109 R CB 0.694 31.032 30.300 0.063 0.000 1.240 109 R HN 1.822 nan 8.270 nan 0.000 0.449 110 V N 0.887 120.895 119.914 0.157 0.000 2.439 110 V HA 0.840 4.960 4.120 0.001 0.000 0.282 110 V C 0.145 176.332 176.094 0.154 0.000 1.039 110 V CA -1.055 61.359 62.300 0.189 0.000 0.913 110 V CB 1.511 33.448 31.823 0.191 0.000 0.983 110 V HN 0.724 nan 8.190 nan 0.000 0.460 111 I N 4.201 124.834 120.570 0.104 0.000 2.389 111 I HA 0.663 4.833 4.170 0.001 0.000 0.288 111 I C 0.621 176.782 176.117 0.072 0.000 0.999 111 I CA -0.254 61.086 61.300 0.067 0.000 1.129 111 I CB 1.153 39.133 38.000 -0.034 0.000 1.288 111 I HN 0.862 nan 8.210 nan 0.000 0.444 112 G N 2.458 111.270 108.800 0.021 0.000 2.368 112 G HA2 0.567 4.527 3.960 0.001 0.000 0.320 112 G HA3 0.567 4.527 3.960 0.001 0.000 0.320 112 G C -0.645 173.767 174.900 -0.814 0.000 1.158 112 G CA -0.257 44.560 45.100 -0.473 0.000 0.912 112 G HN 0.788 nan 8.290 nan 0.000 0.456 113 D N 2.197 122.179 120.400 -0.698 0.000 2.404 113 D HA 0.598 5.239 4.640 0.001 0.000 0.267 113 D C -0.286 175.842 176.300 -0.287 0.000 1.194 113 D CA -0.721 52.997 54.000 -0.469 0.000 0.910 113 D CB -0.028 40.614 40.800 -0.263 0.000 1.090 113 D HN 0.446 nan 8.370 nan 0.000 0.511 114 F N 0.408 120.161 119.950 -0.329 0.000 2.421 114 F HA 0.560 5.088 4.527 0.000 0.000 0.337 114 F C 0.762 176.352 175.800 -0.351 0.000 1.105 114 F CA -1.119 56.610 58.000 -0.451 0.000 1.049 114 F CB 2.021 40.659 39.000 -0.604 0.000 1.139 114 F HN 0.002 nan 8.300 nan 0.000 0.479 115 K N 2.009 122.310 120.400 -0.165 0.000 2.259 115 K HA 0.671 4.991 4.320 0.001 0.000 0.252 115 K C -1.397 175.111 176.600 -0.152 0.000 0.936 115 K CA -1.051 55.139 56.287 -0.163 0.000 0.810 115 K CB 2.974 35.390 32.500 -0.140 0.000 1.143 115 K HN 0.458 nan 8.250 nan 0.000 0.427 116 V N 2.134 121.982 119.914 -0.111 0.000 2.638 116 V HA 0.499 4.620 4.120 0.001 0.000 0.306 116 V C -1.501 174.603 176.094 0.016 0.000 1.052 116 V CA -0.590 61.705 62.300 -0.008 0.000 0.885 116 V CB 1.854 33.741 31.823 0.106 0.000 0.999 116 V HN 0.469 nan 8.190 nan 0.000 0.424 117 V N 6.217 126.176 119.914 0.075 0.000 2.357 117 V HA 0.775 4.896 4.120 0.001 0.000 0.284 117 V C 0.779 176.958 176.094 0.140 0.000 1.018 117 V CA 0.232 62.591 62.300 0.099 0.000 0.841 117 V CB 1.434 33.323 31.823 0.110 0.000 0.991 117 V HN 1.130 nan 8.190 nan 0.000 0.437 118 G N 3.079 111.950 108.800 0.118 0.000 2.468 118 G HA2 0.655 4.615 3.960 0.001 0.000 0.315 118 G HA3 0.655 4.615 3.960 0.001 0.000 0.315 118 G C -0.223 174.817 174.900 0.233 0.000 1.203 118 G CA -0.325 44.871 45.100 0.160 0.000 0.962 118 G HN 0.723 nan 8.290 nan 0.000 0.476 119 T N -0.916 113.798 114.554 0.266 0.000 2.907 119 T HA 0.655 5.005 4.350 0.001 0.000 0.292 119 T C 0.884 175.635 174.700 0.085 0.000 1.043 119 T CA -0.012 62.202 62.100 0.189 0.000 1.003 119 T CB 1.894 70.836 68.868 0.123 0.000 1.084 119 T HN 1.922 nan 8.240 nan 0.000 0.483 120 G N 0.558 109.405 108.800 0.079 0.000 2.147 120 G HA2 -0.206 3.754 3.960 0.001 0.000 0.244 120 G HA3 -0.206 3.754 3.960 0.001 0.000 0.244 120 G C -0.238 174.602 174.900 -0.101 0.000 1.005 120 G CA -0.425 44.658 45.100 -0.027 0.000 0.713 120 G HN 0.726 nan 8.290 nan 0.000 0.515 121 F N 1.489 121.468 119.950 0.048 0.000 2.421 121 F HA 0.442 4.969 4.527 0.001 0.000 0.358 121 F C -1.217 174.694 175.800 0.184 0.000 1.115 121 F CA -2.084 55.959 58.000 0.072 0.000 1.160 121 F CB 1.110 40.099 39.000 -0.018 0.000 1.123 121 F HN -0.092 nan 8.300 nan 0.000 0.508 122 P HA 0.014 nan 4.420 nan 0.000 0.271 122 P C 0.503 177.979 177.300 0.294 0.000 1.233 122 P CA -0.101 63.126 63.100 0.210 0.000 0.789 122 P CB 0.771 32.554 31.700 0.138 0.000 0.951 123 E N 1.168 121.457 120.200 0.149 0.000 2.106 123 E HA -0.156 4.194 4.350 0.001 0.000 0.192 123 E C 0.583 177.268 176.600 0.142 0.000 0.984 123 E CA 1.475 57.914 56.400 0.064 0.000 0.806 123 E CB -0.671 29.012 29.700 -0.029 0.000 0.750 123 E HN 0.649 nan 8.360 nan 0.000 0.458 124 D N 0.571 121.044 120.400 0.122 0.000 2.434 124 D HA -0.009 4.632 4.640 0.001 0.000 0.232 124 D C 0.305 176.663 176.300 0.098 0.000 1.166 124 D CA -0.166 53.892 54.000 0.096 0.000 0.830 124 D CB -0.028 40.808 40.800 0.059 0.000 0.960 124 D HN -0.092 nan 8.370 nan 0.000 0.497 125 S N -1.557 114.237 115.700 0.156 0.000 2.624 125 S HA 0.366 4.836 4.470 0.001 0.000 0.263 125 S C 1.738 176.278 174.600 -0.101 0.000 1.287 125 S CA -0.417 57.798 58.200 0.025 0.000 0.990 125 S CB 1.195 64.421 63.200 0.044 0.000 0.950 125 S HN 0.224 nan 8.310 nan 0.000 0.561 126 V N 1.021 120.740 119.914 -0.325 0.000 3.041 126 V HA 0.076 4.196 4.120 0.001 0.000 0.260 126 V C 2.071 177.938 176.094 -0.379 0.000 1.105 126 V CA 1.609 63.700 62.300 -0.348 0.000 1.125 126 V CB -1.232 30.321 31.823 -0.451 0.000 0.730 126 V HN 0.931 nan 8.190 nan 0.000 0.479 127 I N -4.772 115.488 120.570 -0.515 0.000 2.761 127 I HA 0.042 4.213 4.170 0.001 0.000 0.261 127 I C 1.869 177.703 176.117 -0.472 0.000 1.198 127 I CA 1.188 62.159 61.300 -0.548 0.000 1.482 127 I CB -0.350 37.208 38.000 -0.738 0.000 1.100 127 I HN 0.182 nan 8.210 nan 0.000 0.445 128 F N 1.448 121.336 119.950 -0.103 0.000 2.693 128 F HA 0.345 4.872 4.527 0.000 0.000 0.303 128 F C 2.346 178.110 175.800 -0.059 0.000 1.097 128 F CA 0.519 58.482 58.000 -0.061 0.000 1.330 128 F CB 0.121 39.095 39.000 -0.043 0.000 1.067 128 F HN 0.158 nan 8.300 nan 0.000 0.565 129 T N -1.527 113.047 114.554 0.034 0.000 2.990 129 T HA 0.251 4.601 4.350 0.001 0.000 0.250 129 T C 1.252 175.944 174.700 -0.013 0.000 1.041 129 T CA 0.850 62.956 62.100 0.009 0.000 1.010 129 T CB -0.535 68.319 68.868 -0.025 0.000 1.003 129 T HN 0.225 nan 8.240 nan 0.000 0.499 130 D N -0.642 119.738 120.400 -0.033 0.000 3.012 130 D HA -0.047 4.593 4.640 0.001 0.000 0.222 130 D C 1.203 177.474 176.300 -0.047 0.000 1.167 130 D CA 2.095 56.080 54.000 -0.026 0.000 0.854 130 D CB -2.587 38.214 40.800 0.001 0.000 1.107 130 D HN 1.043 nan 8.370 nan 0.000 0.421 131 K N -0.654 119.700 120.400 -0.077 0.000 2.400 131 K HA 0.610 4.930 4.320 0.001 0.000 0.194 131 K C 1.085 177.616 176.600 -0.114 0.000 1.033 131 K CA 0.799 57.038 56.287 -0.079 0.000 1.021 131 K CB -0.044 32.415 32.500 -0.069 0.000 0.808 131 K HN 0.918 nan 8.250 nan 0.000 0.505 132 I N 1.509 121.978 120.570 -0.168 0.000 2.496 132 I HA 0.160 4.330 4.170 0.001 0.000 0.285 132 I C 1.373 177.212 176.117 -0.463 0.000 1.080 132 I CA -0.211 60.938 61.300 -0.253 0.000 1.404 132 I CB 1.389 39.201 38.000 -0.313 0.000 1.403 132 I HN 0.419 nan 8.210 nan 0.000 0.539 133 I N 3.591 123.918 120.570 -0.405 0.000 4.187 133 I HA 0.344 4.514 4.170 0.001 0.000 0.326 133 I C 0.426 176.279 176.117 -0.440 0.000 1.302 133 I CA -0.217 60.843 61.300 -0.400 0.000 1.196 133 I CB 0.234 38.145 38.000 -0.148 0.000 1.095 133 I HN 0.646 nan 8.210 nan 0.000 0.411 134 R N 1.043 121.348 120.500 -0.324 0.000 2.824 134 R HA 0.460 4.800 4.340 0.001 0.000 0.267 134 R C -1.427 175.044 176.300 0.285 0.000 1.035 134 R CA -0.391 55.734 56.100 0.041 0.000 0.887 134 R CB 0.479 30.835 30.300 0.094 0.000 1.262 134 R HN 0.104 nan 8.270 nan 0.000 0.487 135 S N 1.506 117.456 115.700 0.417 0.000 2.541 135 S HA 0.511 4.982 4.470 0.001 0.000 0.283 135 S C -0.376 174.307 174.600 0.138 0.000 1.196 135 S CA -1.036 57.347 58.200 0.304 0.000 1.062 135 S CB 1.144 64.533 63.200 0.316 0.000 1.009 135 S HN 0.581 nan 8.310 nan 0.000 0.502 136 N N 0.709 119.434 118.700 0.042 0.000 2.447 136 N HA 0.600 5.340 4.740 0.001 0.000 0.271 136 N C 0.038 175.514 175.510 -0.057 0.000 1.226 136 N CA -0.538 52.531 53.050 0.032 0.000 0.980 136 N CB 0.912 39.446 38.487 0.077 0.000 1.206 136 N HN 0.898 nan 8.380 nan 0.000 0.558 137 A N -0.216 122.572 122.820 -0.054 0.000 2.366 137 A HA 0.528 4.848 4.320 0.001 0.000 0.249 137 A C 0.336 177.793 177.584 -0.212 0.000 1.084 137 A CA -0.039 51.888 52.037 -0.183 0.000 0.794 137 A CB -0.112 18.828 19.000 -0.099 0.000 1.034 137 A HN 0.716 nan 8.150 nan 0.000 0.491 138 T N -2.357 111.981 114.554 -0.360 0.000 2.896 138 T HA 0.615 4.966 4.350 0.001 0.000 0.297 138 T C -1.063 173.531 174.700 -0.177 0.000 1.108 138 T CA -0.663 61.279 62.100 -0.262 0.000 1.004 138 T CB 1.341 69.961 68.868 -0.414 0.000 1.159 138 T HN 0.779 nan 8.240 nan 0.000 0.499 139 V N 1.621 121.533 119.914 -0.005 0.000 2.409 139 V HA 0.456 4.577 4.120 0.001 0.000 0.290 139 V C 0.016 176.172 176.094 0.103 0.000 1.017 139 V CA -0.738 61.629 62.300 0.112 0.000 0.841 139 V CB 1.151 33.118 31.823 0.240 0.000 1.003 139 V HN 1.037 nan 8.190 nan 0.000 0.426 140 E N 3.159 123.386 120.200 0.044 0.000 2.283 140 E HA 0.299 4.650 4.350 0.001 0.000 0.278 140 E C -0.738 175.982 176.600 0.200 0.000 1.027 140 E CA -0.582 55.906 56.400 0.146 0.000 0.843 140 E CB 0.843 30.567 29.700 0.039 0.000 1.062 140 E HN 0.818 nan 8.360 nan 0.000 0.401 141 H N 4.467 123.635 119.070 0.164 0.000 2.552 141 H HA 0.401 4.957 4.556 0.001 0.000 0.311 141 H C -1.209 174.139 175.328 0.033 0.000 1.071 141 H CA -0.515 55.591 56.048 0.096 0.000 1.307 141 H CB 0.453 30.325 29.762 0.184 0.000 1.416 141 H HN 0.344 nan 8.280 nan 0.000 0.464 142 L N 6.636 127.633 121.223 -0.377 0.000 2.365 142 L HA 0.386 4.726 4.340 0.001 0.000 0.273 142 L C -0.640 176.062 176.870 -0.281 0.000 1.000 142 L CA -0.823 53.906 54.840 -0.187 0.000 0.819 142 L CB 1.625 43.631 42.059 -0.088 0.000 1.284 142 L HN 0.814 nan 8.230 nan 0.000 0.418 143 H N 1.721 120.674 119.070 -0.196 0.000 3.012 143 H HA 0.521 5.077 4.556 0.000 0.000 0.367 143 H C -3.198 172.079 175.328 -0.086 0.000 1.211 143 H CA -2.479 53.462 56.048 -0.178 0.000 1.139 143 H CB 2.200 31.883 29.762 -0.132 0.000 1.838 143 H HN 0.223 nan 8.280 nan 0.000 0.550 144 P HA 0.144 nan 4.420 nan 0.000 0.286 144 P C 0.913 178.120 177.300 -0.156 0.000 1.269 144 P CA -0.119 62.835 63.100 -0.244 0.000 0.787 144 P CB 1.119 32.619 31.700 -0.334 0.000 0.920 145 M N 2.826 122.340 119.600 -0.144 0.000 2.216 145 M HA 0.230 4.710 4.480 0.001 0.000 0.264 145 M C 1.309 177.617 176.300 0.012 0.000 1.080 145 M CA 2.193 57.475 55.300 -0.031 0.000 1.153 145 M CB -1.411 31.185 32.600 -0.006 0.000 1.356 145 M HN 0.491 nan 8.290 nan 0.000 0.432 146 G N -0.241 108.566 108.800 0.011 0.000 3.392 146 G HA2 0.417 4.377 3.960 0.001 0.000 0.185 146 G HA3 0.417 4.377 3.960 0.001 0.000 0.185 146 G C 0.194 175.087 174.900 -0.010 0.000 1.206 146 G CA 0.877 45.987 45.100 0.018 0.000 0.776 146 G HN 0.550 nan 8.290 nan 0.000 0.697 147 D N -1.770 118.646 120.400 0.026 0.000 2.323 147 D HA 0.132 4.772 4.640 0.001 0.000 0.218 147 D C 1.604 177.986 176.300 0.137 0.000 0.973 147 D CA 1.267 55.285 54.000 0.030 0.000 0.890 147 D CB -0.415 40.400 40.800 0.025 0.000 1.011 147 D HN 0.433 nan 8.370 nan 0.000 0.499 148 N N 0.104 118.875 118.700 0.119 0.000 2.205 148 N HA 0.382 5.123 4.740 0.001 0.000 0.201 148 N C -0.041 175.573 175.510 0.173 0.000 1.128 148 N CA 0.012 53.110 53.050 0.080 0.000 0.867 148 N CB 0.536 38.996 38.487 -0.044 0.000 0.996 148 N HN 0.081 nan 8.380 nan 0.000 0.503 149 V N 0.774 120.840 119.914 0.252 0.000 2.588 149 V HA 0.640 4.761 4.120 0.001 0.000 0.304 149 V C -1.133 175.104 176.094 0.238 0.000 1.042 149 V CA -0.901 61.567 62.300 0.280 0.000 0.877 149 V CB 1.689 33.643 31.823 0.218 0.000 0.996 149 V HN 0.377 nan 8.190 nan 0.000 0.425 150 L N 5.273 126.684 121.223 0.312 0.000 2.333 150 L HA 0.683 5.023 4.340 0.001 0.000 0.280 150 L C -0.443 176.505 176.870 0.129 0.000 1.004 150 L CA -0.111 54.844 54.840 0.192 0.000 0.820 150 L CB 2.003 44.275 42.059 0.354 0.000 1.247 150 L HN 0.480 nan 8.230 nan 0.000 0.416 151 V N 3.973 123.850 119.914 -0.061 0.000 2.398 151 V HA 0.809 4.929 4.120 0.001 0.000 0.286 151 V C 0.549 176.699 176.094 0.093 0.000 1.026 151 V CA -0.462 61.831 62.300 -0.011 0.000 0.868 151 V CB 1.186 32.932 31.823 -0.127 0.000 0.982 151 V HN 0.859 nan 8.190 nan 0.000 0.443 152 G N 2.265 111.168 108.800 0.171 0.000 2.453 152 G HA2 0.636 4.597 3.960 0.001 0.000 0.323 152 G HA3 0.636 4.597 3.960 0.001 0.000 0.323 152 G C -0.830 174.187 174.900 0.194 0.000 1.198 152 G CA -0.575 44.654 45.100 0.215 0.000 0.959 152 G HN 0.786 nan 8.290 nan 0.000 0.482 153 S N 0.222 116.055 115.700 0.222 0.000 2.649 153 S HA 0.727 5.197 4.470 0.001 0.000 0.274 153 S C -1.207 173.498 174.600 0.175 0.000 1.176 153 S CA -0.864 57.401 58.200 0.109 0.000 0.988 153 S CB 0.250 63.505 63.200 0.092 0.000 1.071 153 S HN 1.258 nan 8.310 nan 0.000 0.478 154 F N 2.380 122.320 119.950 -0.016 0.000 2.601 154 F HA 0.941 5.468 4.527 0.001 0.000 0.309 154 F C -0.426 175.256 175.800 -0.198 0.000 1.089 154 F CA -1.067 56.879 58.000 -0.089 0.000 0.940 154 F CB 0.941 39.881 39.000 -0.101 0.000 1.273 154 F HN 0.653 nan 8.300 nan 0.000 0.450 155 A N 3.140 125.925 122.820 -0.058 0.000 2.293 155 A HA 0.899 5.219 4.320 0.001 0.000 0.302 155 A C -0.597 176.826 177.584 -0.268 0.000 1.119 155 A CA -0.818 51.069 52.037 -0.251 0.000 0.823 155 A CB 1.141 20.018 19.000 -0.204 0.000 1.097 155 A HN 0.999 nan 8.150 nan 0.000 0.491 156 R N -0.363 119.746 120.500 -0.652 0.000 2.643 156 R HA 0.594 4.935 4.340 0.001 0.000 0.269 156 R C -1.269 174.593 176.300 -0.730 0.000 1.037 156 R CA -0.041 55.609 56.100 -0.750 0.000 0.894 156 R CB 2.087 31.736 30.300 -1.085 0.000 1.238 156 R HN 0.937 nan 8.270 nan 0.000 0.459 157 T N -0.315 113.988 114.554 -0.417 0.000 2.893 157 T HA 0.591 4.941 4.350 0.001 0.000 0.291 157 T C -0.692 173.935 174.700 -0.122 0.000 1.028 157 T CA -0.627 61.384 62.100 -0.148 0.000 0.995 157 T CB 1.061 69.948 68.868 0.032 0.000 1.051 157 T HN 0.238 nan 8.240 nan 0.000 0.470 158 F N 0.958 121.101 119.950 0.320 0.000 2.422 158 F HA 0.580 5.108 4.527 0.000 0.000 0.333 158 F C 0.953 176.886 175.800 0.222 0.000 1.095 158 F CA -0.837 57.338 58.000 0.291 0.000 1.038 158 F CB 1.984 41.200 39.000 0.359 0.000 1.156 158 F HN 0.535 nan 8.300 nan 0.000 0.483 159 S N 3.518 119.372 115.700 0.258 0.000 2.513 159 S HA 0.526 4.997 4.470 0.001 0.000 0.276 159 S C -0.191 174.402 174.600 -0.012 0.000 1.254 159 S CA -0.676 57.518 58.200 -0.010 0.000 1.053 159 S CB 0.408 63.563 63.200 -0.076 0.000 0.958 159 S HN 0.353 nan 8.310 nan 0.000 0.491 160 L N 2.465 123.646 121.223 -0.071 0.000 2.416 160 L HA 0.513 4.853 4.340 0.001 0.000 0.262 160 L C 2.091 178.912 176.870 -0.082 0.000 1.093 160 L CA -0.867 53.942 54.840 -0.052 0.000 0.801 160 L CB 0.298 42.347 42.059 -0.016 0.000 1.191 160 L HN 0.751 nan 8.230 nan 0.000 0.459 161 R N 0.716 121.175 120.500 -0.068 0.000 2.152 161 R HA -0.133 4.207 4.340 0.001 0.000 0.232 161 R C 1.155 177.427 176.300 -0.047 0.000 1.117 161 R CA 2.056 58.122 56.100 -0.057 0.000 0.981 161 R CB -1.542 28.730 30.300 -0.045 0.000 0.870 161 R HN 0.870 nan 8.270 nan 0.000 0.451 162 D N -2.073 118.301 120.400 -0.044 0.000 2.349 162 D HA 0.269 4.910 4.640 0.001 0.000 0.224 162 D C 1.299 177.573 176.300 -0.042 0.000 1.029 162 D CA 0.963 54.944 54.000 -0.031 0.000 0.879 162 D CB 0.661 41.452 40.800 -0.015 0.000 0.906 162 D HN 0.574 nan 8.370 nan 0.000 0.528 163 G N -0.395 108.357 108.800 -0.080 0.000 2.259 163 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 163 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 163 G C 0.853 175.628 174.900 -0.209 0.000 1.001 163 G CA -0.182 44.850 45.100 -0.114 0.000 0.627 163 G HN 0.608 nan 8.290 nan 0.000 0.501 164 G N -0.739 107.971 108.800 -0.150 0.000 2.514 164 G HA2 0.555 4.515 3.960 0.001 0.000 0.245 164 G HA3 0.555 4.515 3.960 0.001 0.000 0.245 164 G C -0.415 174.285 174.900 -0.332 0.000 1.488 164 G CA -0.252 44.777 45.100 -0.119 0.000 1.063 164 G HN 0.535 nan 8.290 nan 0.000 0.557 165 Y N -2.805 117.575 120.300 0.132 0.000 2.562 165 Y HA 0.470 5.020 4.550 0.000 0.000 0.345 165 Y C -1.400 174.678 175.900 0.296 0.000 1.045 165 Y CA -0.745 57.465 58.100 0.183 0.000 1.028 165 Y CB 2.537 41.070 38.460 0.121 0.000 1.297 165 Y HN 0.508 nan 8.280 nan 0.000 0.463 166 Y N 2.458 122.996 120.300 0.398 0.000 2.326 166 Y HA 0.601 5.151 4.550 0.000 0.000 0.329 166 Y C -0.665 175.517 175.900 0.471 0.000 0.973 166 Y CA -1.190 57.152 58.100 0.404 0.000 1.162 166 Y CB 1.279 39.981 38.460 0.404 0.000 1.147 166 Y HN 0.538 nan 8.280 nan 0.000 0.456 167 S N 6.266 121.969 115.700 0.005 0.000 2.578 167 S HA 0.911 5.381 4.470 0.001 0.000 0.301 167 S C -0.981 173.517 174.600 -0.169 0.000 1.091 167 S CA -0.494 57.653 58.200 -0.089 0.000 1.032 167 S CB 1.646 64.794 63.200 -0.086 0.000 1.064 167 S HN 0.729 nan 8.310 nan 0.000 0.508 168 F N -0.621 119.054 119.950 -0.458 0.000 2.686 168 F HA 0.805 5.332 4.527 0.000 0.000 0.311 168 F C -1.277 174.253 175.800 -0.450 0.000 1.128 168 F CA -1.463 56.167 58.000 -0.617 0.000 0.946 168 F CB 1.189 39.368 39.000 -1.368 0.000 1.336 168 F HN 0.589 nan 8.300 nan 0.000 0.457 169 V N 0.067 119.791 119.914 -0.317 0.000 2.680 169 V HA 0.895 5.016 4.120 0.001 0.000 0.309 169 V C -1.228 174.682 176.094 -0.307 0.000 1.052 169 V CA -1.056 61.033 62.300 -0.351 0.000 0.908 169 V CB 1.237 32.927 31.823 -0.222 0.000 1.001 169 V HN 0.856 nan 8.190 nan 0.000 0.431 170 V N 2.607 122.214 119.914 -0.512 0.000 2.531 170 V HA 0.526 4.647 4.120 0.001 0.000 0.301 170 V C -1.097 174.786 176.094 -0.352 0.000 1.034 170 V CA -0.252 61.746 62.300 -0.503 0.000 0.865 170 V CB 1.687 32.865 31.823 -1.075 0.000 0.995 170 V HN 0.984 nan 8.190 nan 0.000 0.424 171 D N 2.865 123.184 120.400 -0.134 0.000 2.381 171 D HA 0.534 5.175 4.640 0.001 0.000 0.235 171 D C -0.417 175.911 176.300 0.048 0.000 1.068 171 D CA 0.028 54.012 54.000 -0.028 0.000 0.832 171 D CB 2.070 42.877 40.800 0.011 0.000 1.101 171 D HN 0.495 nan 8.370 nan 0.000 0.515 172 S N 0.729 116.487 115.700 0.096 0.000 2.537 172 S HA 0.703 5.173 4.470 0.001 0.000 0.301 172 S C 0.138 174.840 174.600 0.170 0.000 1.092 172 S CA -0.642 57.657 58.200 0.165 0.000 1.048 172 S CB 1.417 64.757 63.200 0.234 0.000 1.053 172 S HN 0.629 nan 8.310 nan 0.000 0.501 173 H N 1.952 121.131 119.070 0.182 0.000 2.860 173 H HA 0.645 5.202 4.556 0.001 0.000 0.312 173 H C -0.292 175.172 175.328 0.226 0.000 0.995 173 H CA -1.084 55.076 56.048 0.186 0.000 1.311 173 H CB 0.565 30.420 29.762 0.155 0.000 1.478 173 H HN 0.704 nan 8.280 nan 0.000 0.508 174 M N 2.502 122.266 119.600 0.273 0.000 2.055 174 M HA 0.321 4.802 4.480 0.001 0.000 0.347 174 M C -0.811 175.659 176.300 0.284 0.000 1.123 174 M CA -0.591 54.878 55.300 0.281 0.000 1.035 174 M CB 0.631 33.431 32.600 0.334 0.000 1.484 174 M HN 0.757 nan 8.290 nan 0.000 0.428 175 H N 4.327 123.468 119.070 0.118 0.000 2.604 175 H HA 0.425 4.982 4.556 0.001 0.000 0.306 175 H C -1.812 173.537 175.328 0.035 0.000 1.075 175 H CA -0.169 55.961 56.048 0.137 0.000 1.357 175 H CB 0.691 30.517 29.762 0.107 0.000 1.426 175 H HN 0.671 nan 8.280 nan 0.000 0.470 176 F N 3.519 123.267 119.950 -0.337 0.000 2.450 176 F HA 0.148 4.675 4.527 0.001 0.000 0.328 176 F C 1.508 177.093 175.800 -0.357 0.000 1.068 176 F CA -0.756 57.091 58.000 -0.255 0.000 1.007 176 F CB 0.987 39.765 39.000 -0.370 0.000 1.251 176 F HN 0.488 nan 8.300 nan 0.000 0.492 177 K N 1.759 122.183 120.400 0.040 0.000 1.974 177 K HA 0.076 4.396 4.320 0.001 0.000 0.229 177 K C 0.581 177.190 176.600 0.014 0.000 1.038 177 K CA 1.878 58.186 56.287 0.034 0.000 1.034 177 K CB -0.802 31.745 32.500 0.079 0.000 0.742 177 K HN 0.959 nan 8.250 nan 0.000 0.446 178 S N -2.211 113.508 115.700 0.031 0.000 3.832 178 S HA 0.164 4.635 4.470 0.001 0.000 0.719 178 S C 0.344 174.969 174.600 0.041 0.000 1.382 178 S CA 0.648 58.873 58.200 0.040 0.000 1.406 178 S CB -2.096 61.132 63.200 0.047 0.000 0.425 178 S HN 1.651 nan 8.310 nan 0.000 0.834 179 A N 1.684 124.524 122.820 0.034 0.000 1.669 179 A HA 0.087 4.407 4.320 0.001 0.000 0.233 179 A C 1.485 179.106 177.584 0.063 0.000 1.177 179 A CA 0.976 53.034 52.037 0.034 0.000 0.765 179 A CB -1.557 17.442 19.000 -0.002 0.000 1.163 179 A HN 2.251 nan 8.150 nan 0.000 0.276 180 I N 0.214 120.810 120.570 0.044 0.000 4.879 180 I HA -0.352 3.818 4.170 0.001 0.000 0.043 180 I C 1.910 177.964 176.117 -0.104 0.000 0.638 180 I CA 2.673 63.979 61.300 0.009 0.000 0.606 180 I CB -1.339 36.670 38.000 0.014 0.000 0.572 180 I HN 0.894 nan 8.210 nan 0.000 0.255 181 H N 1.436 120.346 119.070 -0.267 0.000 2.317 181 H HA 0.179 4.735 4.556 0.000 0.000 0.291 181 H C -1.907 173.016 175.328 -0.676 0.000 0.999 181 H CA 0.334 56.049 56.048 -0.555 0.000 1.336 181 H CB -0.495 28.923 29.762 -0.574 0.000 1.485 181 H HN 0.370 nan 8.280 nan 0.000 0.597 182 P HA 0.143 nan 4.420 nan 0.000 0.293 182 P C 0.441 177.536 177.300 -0.342 0.000 1.304 182 P CA 0.654 63.333 63.100 -0.702 0.000 0.767 182 P CB 0.790 31.933 31.700 -0.927 0.000 1.247 183 S N -0.571 114.971 115.700 -0.264 0.000 2.465 183 S HA -0.073 4.398 4.470 0.001 0.000 0.241 183 S C 1.683 176.164 174.600 -0.199 0.000 1.000 183 S CA 1.354 59.437 58.200 -0.194 0.000 0.964 183 S CB -1.627 61.485 63.200 -0.145 0.000 0.763 183 S HN 0.637 nan 8.310 nan 0.000 0.512 184 I N 0.812 121.251 120.570 -0.218 0.000 3.460 184 I HA 0.494 4.664 4.170 0.001 0.000 0.321 184 I C 0.894 176.956 176.117 -0.091 0.000 1.148 184 I CA 0.753 61.947 61.300 -0.178 0.000 2.244 184 I CB -2.411 35.504 38.000 -0.140 0.000 1.711 184 I HN 1.927 nan 8.210 nan 0.000 1.079 185 L N 1.840 123.002 121.223 -0.102 0.000 1.121 185 L HA 0.554 4.895 4.340 0.001 0.000 0.649 185 L C 0.572 177.340 176.870 -0.170 0.000 1.080 185 L CA 1.006 55.782 54.840 -0.106 0.000 1.357 185 L CB -2.315 39.671 42.059 -0.121 0.000 2.227 185 L HN 3.008 nan 8.230 nan 0.000 1.052 186 Q N -0.786 118.937 119.800 -0.130 0.000 1.541 186 Q HA 0.237 4.577 4.340 0.001 0.000 0.326 186 Q C 1.921 177.884 176.000 -0.061 0.000 0.865 186 Q CA 3.377 59.125 55.803 -0.092 0.000 0.872 186 Q CB -2.136 26.539 28.738 -0.105 0.000 3.307 186 Q HN 3.214 nan 8.270 nan 0.000 0.602 187 N N 1.282 119.959 118.700 -0.039 0.000 2.497 187 N HA 0.601 5.341 4.740 0.001 0.000 0.268 187 N C 1.196 176.720 175.510 0.022 0.000 1.171 187 N CA 1.108 54.158 53.050 0.000 0.000 0.948 187 N CB 1.010 39.511 38.487 0.024 0.000 1.069 187 N HN 2.223 nan 8.380 nan 0.000 0.460 188 G N -1.013 107.782 108.800 -0.008 0.000 4.665 188 G HA2 0.579 4.539 3.960 0.001 0.000 0.219 188 G HA3 0.579 4.539 3.960 0.001 0.000 0.219 188 G C 0.344 175.228 174.900 -0.027 0.000 0.664 188 G CA 0.875 45.967 45.100 -0.013 0.000 0.907 188 G HN 1.657 nan 8.290 nan 0.000 0.689 189 G N -0.273 108.492 108.800 -0.058 0.000 2.335 189 G HA2 0.620 4.581 3.960 0.001 0.000 0.291 189 G HA3 0.620 4.581 3.960 0.001 0.000 0.291 189 G C -3.108 171.676 174.900 -0.194 0.000 1.261 189 G CA 0.003 45.049 45.100 -0.090 0.000 0.871 189 G HN 0.242 nan 8.290 nan 0.000 0.491 190 P HA 0.506 nan 4.420 nan 0.000 0.274 190 P C -0.713 176.115 177.300 -0.787 0.000 1.237 190 P CA -0.120 62.578 63.100 -0.669 0.000 0.793 190 P CB 1.248 32.323 31.700 -1.041 0.000 0.977 191 M N 1.786 120.907 119.600 -0.799 0.000 2.472 191 M HA 0.510 4.990 4.480 0.001 0.000 0.331 191 M C -1.429 174.256 176.300 -1.024 0.000 1.170 191 M CA -0.542 54.290 55.300 -0.780 0.000 1.009 191 M CB 0.602 32.956 32.600 -0.409 0.000 1.672 191 M HN 0.142 nan 8.290 nan 0.000 0.453 192 F N 2.751 122.311 119.950 -0.651 0.000 2.469 192 F HA 0.773 5.300 4.527 0.000 0.000 0.332 192 F C -0.002 175.350 175.800 -0.747 0.000 1.103 192 F CA -0.952 56.590 58.000 -0.763 0.000 0.979 192 F CB 1.684 39.971 39.000 -1.189 0.000 1.137 192 F HN 0.651 nan 8.300 nan 0.000 0.463 193 A N 3.763 126.447 122.820 -0.227 0.000 2.293 193 A HA 0.529 4.849 4.320 0.001 0.000 0.312 193 A C -1.273 176.331 177.584 0.032 0.000 1.309 193 A CA -0.497 51.454 52.037 -0.144 0.000 0.839 193 A CB -0.047 18.822 19.000 -0.219 0.000 1.155 193 A HN 0.672 nan 8.150 nan 0.000 0.501 194 F N 3.220 123.247 119.950 0.129 0.000 2.456 194 F HA 0.563 5.091 4.527 0.001 0.000 0.358 194 F C 0.518 176.356 175.800 0.064 0.000 1.095 194 F CA 0.301 58.399 58.000 0.163 0.000 1.216 194 F CB 0.575 39.748 39.000 0.288 0.000 1.125 194 F HN 0.571 nan 8.300 nan 0.000 0.549 195 R N 5.643 125.699 120.500 -0.739 0.000 2.686 195 R HA 0.610 4.951 4.340 0.001 0.000 0.283 195 R C -1.175 174.690 176.300 -0.726 0.000 0.978 195 R CA -1.189 54.573 56.100 -0.563 0.000 0.897 195 R CB 2.591 32.668 30.300 -0.372 0.000 1.192 195 R HN 0.797 nan 8.270 nan 0.000 0.457 196 R N -0.244 120.062 120.500 -0.323 0.000 2.707 196 R HA 0.657 4.997 4.340 0.001 0.000 0.272 196 R C -1.135 175.209 176.300 0.073 0.000 1.011 196 R CA -0.935 55.085 56.100 -0.132 0.000 0.893 196 R CB 1.570 31.843 30.300 -0.044 0.000 1.233 196 R HN 0.369 nan 8.270 nan 0.000 0.464 197 V N -1.515 118.459 119.914 0.100 0.000 2.914 197 V HA 0.612 4.733 4.120 0.001 0.000 0.314 197 V C -0.618 175.570 176.094 0.156 0.000 1.084 197 V CA -0.996 61.391 62.300 0.145 0.000 0.963 197 V CB 2.120 34.037 31.823 0.156 0.000 1.025 197 V HN 0.779 nan 8.190 nan 0.000 0.432 198 E N 1.720 122.005 120.200 0.141 0.000 2.158 198 E HA 0.525 4.875 4.350 0.001 0.000 0.271 198 E C -1.035 175.586 176.600 0.035 0.000 0.911 198 E CA -0.279 56.185 56.400 0.108 0.000 0.767 198 E CB 2.430 32.202 29.700 0.119 0.000 1.120 198 E HN 0.862 nan 8.360 nan 0.000 0.405 199 E N 2.134 122.332 120.200 -0.005 0.000 2.183 199 E HA 0.401 4.751 4.350 0.001 0.000 0.271 199 E C -0.748 175.685 176.600 -0.278 0.000 0.919 199 E CA -0.665 55.584 56.400 -0.252 0.000 0.781 199 E CB 1.344 30.881 29.700 -0.271 0.000 1.140 199 E HN 0.116 nan 8.360 nan 0.000 0.402 200 L N 4.052 125.029 121.223 -0.409 0.000 2.556 200 L HA 0.257 4.597 4.340 0.001 0.000 0.243 200 L C -1.078 175.710 176.870 -0.137 0.000 1.331 200 L CA -0.452 54.278 54.840 -0.183 0.000 0.927 200 L CB 0.064 42.083 42.059 -0.066 0.000 1.219 200 L HN 0.456 nan 8.230 nan 0.000 0.490 201 H N -0.117 118.870 119.070 -0.140 0.000 2.476 201 H HA 0.675 5.231 4.556 0.001 0.000 0.328 201 H C 0.419 175.674 175.328 -0.122 0.000 1.073 201 H CA -0.498 55.416 56.048 -0.224 0.000 1.229 201 H CB 1.867 31.295 29.762 -0.556 0.000 1.432 201 H HN 0.503 nan 8.280 nan 0.000 0.477 202 S N 2.038 117.755 115.700 0.028 0.000 2.638 202 S HA 0.163 4.633 4.470 0.001 0.000 0.256 202 S C 0.986 175.539 174.600 -0.078 0.000 1.089 202 S CA -0.379 57.815 58.200 -0.012 0.000 1.020 202 S CB 1.105 64.299 63.200 -0.010 0.000 1.252 202 S HN 0.450 nan 8.310 nan 0.000 0.542 203 N N 0.100 118.750 118.700 -0.084 0.000 2.432 203 N HA 0.158 4.898 4.740 0.001 0.000 0.174 203 N C 0.916 176.322 175.510 -0.174 0.000 1.037 203 N CA 1.745 54.718 53.050 -0.128 0.000 0.892 203 N CB 0.195 38.629 38.487 -0.089 0.000 1.049 203 N HN 1.006 nan 8.380 nan 0.000 0.442 204 T N -3.410 111.062 114.554 -0.136 0.000 14.158 204 T HA -0.196 4.155 4.350 0.001 0.000 0.419 204 T C -0.492 174.163 174.700 -0.074 0.000 1.443 204 T CA 0.040 62.090 62.100 -0.084 0.000 2.336 204 T CB -1.206 67.629 68.868 -0.056 0.000 2.755 204 T HN 0.148 nan 8.240 nan 0.000 0.247 205 E N 1.444 121.607 120.200 -0.061 0.000 2.199 205 E HA 0.696 5.046 4.350 0.001 0.000 0.265 205 E C -1.488 175.104 176.600 -0.013 0.000 0.882 205 E CA -0.831 55.549 56.400 -0.034 0.000 0.759 205 E CB 1.956 31.648 29.700 -0.013 0.000 1.148 205 E HN 0.426 nan 8.360 nan 0.000 0.412 206 L N 1.635 122.858 121.223 0.001 0.000 2.346 206 L HA 0.732 5.072 4.340 0.001 0.000 0.274 206 L C 0.128 177.092 176.870 0.156 0.000 1.007 206 L CA -0.404 54.493 54.840 0.096 0.000 0.818 206 L CB 2.174 44.153 42.059 -0.133 0.000 1.284 206 L HN 0.604 nan 8.230 nan 0.000 0.424 207 G N 1.571 110.515 108.800 0.240 0.000 2.731 207 G HA2 0.706 4.666 3.960 0.001 0.000 0.298 207 G HA3 0.706 4.666 3.960 0.001 0.000 0.298 207 G C -1.493 173.436 174.900 0.048 0.000 1.424 207 G CA -0.446 44.713 45.100 0.098 0.000 1.029 207 G HN 0.604 nan 8.290 nan 0.000 0.518 208 I N -1.173 119.438 120.570 0.069 0.000 2.769 208 I HA 0.881 5.051 4.170 0.001 0.000 0.298 208 I C -0.997 175.133 176.117 0.022 0.000 1.128 208 I CA -1.302 60.030 61.300 0.054 0.000 1.031 208 I CB 1.158 39.240 38.000 0.136 0.000 1.235 208 I HN 0.521 nan 8.210 nan 0.000 0.423 209 V N 3.089 123.011 119.914 0.014 0.000 2.384 209 V HA 0.598 4.718 4.120 0.001 0.000 0.287 209 V C -0.045 176.023 176.094 -0.044 0.000 1.020 209 V CA -0.291 61.982 62.300 -0.044 0.000 0.850 209 V CB 1.262 33.078 31.823 -0.013 0.000 0.987 209 V HN 1.043 nan 8.190 nan 0.000 0.436 210 E N 3.478 123.594 120.200 -0.140 0.000 2.222 210 E HA 0.541 4.891 4.350 0.001 0.000 0.267 210 E C -1.885 174.547 176.600 -0.279 0.000 0.884 210 E CA -0.643 55.709 56.400 -0.081 0.000 0.764 210 E CB 1.649 31.374 29.700 0.042 0.000 1.169 210 E HN 0.622 nan 8.360 nan 0.000 0.413 211 Y N 2.181 122.501 120.300 0.032 0.000 2.331 211 Y HA 0.302 4.853 4.550 0.001 0.000 0.338 211 Y C -0.189 175.650 175.900 -0.101 0.000 0.992 211 Y CA -0.573 57.525 58.100 -0.004 0.000 1.121 211 Y CB 1.881 40.431 38.460 0.151 0.000 1.184 211 Y HN 0.369 nan 8.280 nan 0.000 0.469 212 Q N 3.968 123.685 119.800 -0.139 0.000 2.309 212 Q HA 0.402 4.742 4.340 0.001 0.000 0.270 212 Q C -1.520 174.294 176.000 -0.311 0.000 1.023 212 Q CA -0.718 55.004 55.803 -0.134 0.000 0.758 212 Q CB 2.038 30.762 28.738 -0.022 0.000 1.247 212 Q HN 0.654 nan 8.270 nan 0.000 0.455 213 H N 0.914 120.113 119.070 0.215 0.000 2.906 213 H HA 0.472 5.029 4.556 0.001 0.000 0.324 213 H C -0.858 174.554 175.328 0.139 0.000 0.973 213 H CA -0.474 55.691 56.048 0.195 0.000 1.321 213 H CB 1.643 31.553 29.762 0.247 0.000 1.535 213 H HN 0.729 nan 8.280 nan 0.000 0.518 214 A N 3.870 126.666 122.820 -0.040 0.000 2.316 214 A HA 0.687 5.007 4.320 0.001 0.000 0.284 214 A C -0.609 176.921 177.584 -0.090 0.000 1.115 214 A CA -0.386 51.437 52.037 -0.357 0.000 0.812 214 A CB 0.101 18.270 19.000 -1.384 0.000 1.064 214 A HN 0.595 nan 8.150 nan 0.000 0.489 215 F N -0.642 119.193 119.950 -0.191 0.000 2.654 215 F HA 0.611 5.139 4.527 0.001 0.000 0.308 215 F C 0.240 176.004 175.800 -0.061 0.000 1.108 215 F CA -1.025 56.909 58.000 -0.110 0.000 0.957 215 F CB 1.333 40.317 39.000 -0.027 0.000 1.309 215 F HN 0.387 nan 8.300 nan 0.000 0.446 216 K N 0.126 120.540 120.400 0.023 0.000 2.202 216 K HA 0.140 4.461 4.320 0.001 0.000 0.201 216 K C 0.163 176.964 176.600 0.335 0.000 1.051 216 K CA 1.051 57.337 56.287 -0.002 0.000 0.977 216 K CB 0.446 32.862 32.500 -0.139 0.000 0.792 216 K HN 0.773 nan 8.250 nan 0.000 0.469 217 T N 1.526 116.306 114.554 0.375 0.000 2.912 217 T HA 0.398 4.748 4.350 0.001 0.000 0.299 217 T C -2.977 171.839 174.700 0.194 0.000 1.052 217 T CA -2.033 60.260 62.100 0.321 0.000 0.996 217 T CB 1.883 70.837 68.868 0.143 0.000 1.070 217 T HN -0.227 nan 8.240 nan 0.000 0.465 218 P HA 0.638 nan 4.420 nan 0.000 0.276 218 P C -0.266 176.920 177.300 -0.190 0.000 1.253 218 P CA 0.158 63.043 63.100 -0.359 0.000 0.766 218 P CB 0.383 31.819 31.700 -0.441 0.000 0.845 219 I N 0.000 120.463 120.570 -0.178 0.000 2.984 219 I HA 0.000 4.170 4.170 0.001 0.000 0.288 219 I CA 0.000 61.176 61.300 -0.207 0.000 1.566 219 I CB 0.000 37.750 38.000 -0.417 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494