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 3ix6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRTYLDLLQH VLDHGVDRDD XXXXGTRSVF GYQMRFDLEE GFPVLXXXKL DATA SEQUENCE HLRSIIHELL WFLKGDTNIA YLKENGVTIW DEWADENGDL GPVYGYQWRS DATA SEQUENCE WPAPDGRHID QIANLLKMLH TNPQSRRLIV SAWNPALVDE MALPPCHCLF DATA SEQUENCE QFYVANGRLS CQLYQRSADI FLGVPFNIAS YALLTMMIAQ VTGLKPGEFI DATA SEQUENCE HTLGDAHIYS NHFEQARLQL TRTPKKLPVM HINPDVKDLF AFRFEDFRLD DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.436 176.300 0.226 0.000 1.140 1 M CA 0.000 55.452 55.300 0.254 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 R N 1.549 122.130 120.500 0.135 0.000 2.117 2 R HA -0.077 4.261 4.340 -0.003 0.000 0.243 2 R C 1.934 178.285 176.300 0.083 0.000 1.143 2 R CA 3.067 59.219 56.100 0.088 0.000 0.968 2 R CB -1.157 29.171 30.300 0.047 0.000 0.863 2 R HN 0.657 nan 8.270 nan 0.000 0.444 3 T N -0.139 114.459 114.554 0.074 0.000 2.720 3 T HA -0.194 4.154 4.350 -0.003 0.000 0.268 3 T C 1.381 176.168 174.700 0.146 0.000 1.037 3 T CA 1.643 63.754 62.100 0.018 0.000 1.144 3 T CB -0.568 68.171 68.868 -0.215 0.000 0.864 3 T HN 0.379 nan 8.240 nan 0.000 0.444 4 Y N 1.908 122.307 120.300 0.164 0.000 2.163 4 Y HA 0.019 4.567 4.550 -0.003 0.000 0.288 4 Y C 1.994 177.950 175.900 0.093 0.000 1.136 4 Y CA 0.881 59.090 58.100 0.182 0.000 1.147 4 Y CB -0.615 37.974 38.460 0.215 0.000 0.987 4 Y HN 0.102 nan 8.280 nan 0.000 0.509 5 L N -0.015 121.164 121.223 -0.073 0.000 2.079 5 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 5 L C 2.020 178.815 176.870 -0.124 0.000 1.081 5 L CA 1.553 56.299 54.840 -0.157 0.000 0.752 5 L CB -0.674 41.386 42.059 0.001 0.000 0.896 5 L HN 0.195 nan 8.230 nan 0.000 0.433 6 D N 0.071 120.450 120.400 -0.035 0.000 2.144 6 D HA -0.179 4.459 4.640 -0.003 0.000 0.199 6 D C 2.040 178.351 176.300 0.018 0.000 0.984 6 D CA 0.995 55.009 54.000 0.024 0.000 0.834 6 D CB -0.145 40.694 40.800 0.065 0.000 0.955 6 D HN 0.154 nan 8.370 nan 0.000 0.465 7 L N 0.675 121.838 121.223 -0.100 0.000 1.989 7 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 7 L C 2.135 178.818 176.870 -0.312 0.000 1.071 7 L CA 1.555 56.164 54.840 -0.385 0.000 0.749 7 L CB -0.717 41.056 42.059 -0.477 0.000 0.890 7 L HN 0.018 nan 8.230 nan 0.000 0.431 8 L N -0.754 120.268 121.223 -0.335 0.000 2.042 8 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 8 L C 2.726 179.519 176.870 -0.129 0.000 1.076 8 L CA 1.912 56.616 54.840 -0.225 0.000 0.749 8 L CB -0.784 41.139 42.059 -0.227 0.000 0.893 8 L HN 0.506 nan 8.230 nan 0.000 0.432 9 Q N -0.396 119.349 119.800 -0.092 0.000 2.050 9 Q HA -0.287 4.051 4.340 -0.003 0.000 0.202 9 Q C 2.252 178.248 176.000 -0.007 0.000 0.980 9 Q CA 1.945 57.721 55.803 -0.046 0.000 0.840 9 Q CB -0.130 28.604 28.738 -0.007 0.000 0.898 9 Q HN 0.500 nan 8.270 nan 0.000 0.424 10 H N -0.589 118.474 119.070 -0.011 0.000 2.321 10 H HA -0.099 4.455 4.556 -0.003 0.000 0.300 10 H C 1.773 177.130 175.328 0.049 0.000 1.087 10 H CA 2.054 58.164 56.048 0.104 0.000 1.319 10 H CB -0.147 29.720 29.762 0.174 0.000 1.379 10 H HN 0.153 nan 8.280 nan 0.000 0.501 11 V N 0.381 120.235 119.914 -0.100 0.000 2.307 11 V HA -0.208 3.910 4.120 -0.003 0.000 0.245 11 V C 2.709 178.688 176.094 -0.192 0.000 1.045 11 V CA 1.674 63.889 62.300 -0.142 0.000 1.024 11 V CB -0.653 31.116 31.823 -0.089 0.000 0.651 11 V HN 0.379 nan 8.190 nan 0.000 0.449 12 L N -0.016 121.088 121.223 -0.198 0.000 2.042 12 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 12 L C 2.219 178.879 176.870 -0.350 0.000 1.076 12 L CA 1.707 56.370 54.840 -0.294 0.000 0.749 12 L CB -0.558 41.353 42.059 -0.247 0.000 0.893 12 L HN 0.372 nan 8.230 nan 0.000 0.432 13 D N -2.195 117.987 120.400 -0.364 0.000 2.271 13 D HA -0.053 4.585 4.640 -0.003 0.000 0.206 13 D C 1.741 177.598 176.300 -0.739 0.000 0.967 13 D CA 1.024 54.691 54.000 -0.554 0.000 0.867 13 D CB 0.160 40.577 40.800 -0.639 0.000 0.960 13 D HN 0.388 nan 8.370 nan 0.000 0.509 14 H N -1.023 117.865 119.070 -0.302 0.000 3.058 14 H HA 0.318 4.872 4.556 -0.003 0.000 0.266 14 H C 1.080 176.269 175.328 -0.232 0.000 1.135 14 H CA -0.015 55.855 56.048 -0.297 0.000 1.174 14 H CB 0.681 30.168 29.762 -0.460 0.000 1.581 14 H HN -0.062 nan 8.280 nan 0.000 0.553 15 G N 1.311 110.026 108.800 -0.142 0.000 2.606 15 G HA2 0.318 4.277 3.960 -0.003 0.000 0.252 15 G HA3 0.318 4.277 3.960 -0.003 0.000 0.252 15 G C -0.125 174.749 174.900 -0.043 0.000 1.206 15 G CA -0.200 44.861 45.100 -0.066 0.000 0.861 15 G HN 0.013 nan 8.290 nan 0.000 0.561 16 V N 1.388 121.302 119.914 -0.001 0.000 2.472 16 V HA 0.206 4.324 4.120 -0.003 0.000 0.290 16 V C -0.490 175.615 176.094 0.018 0.000 1.037 16 V CA -0.814 61.489 62.300 0.005 0.000 0.908 16 V CB 1.743 33.576 31.823 0.016 0.000 0.985 16 V HN 0.642 nan 8.190 nan 0.000 0.454 17 D N 4.867 125.280 120.400 0.021 0.000 2.317 17 D HA 0.408 5.046 4.640 -0.003 0.000 0.252 17 D C -0.010 176.307 176.300 0.029 0.000 1.174 17 D CA 0.037 54.067 54.000 0.050 0.000 0.866 17 D CB 0.944 41.784 40.800 0.066 0.000 1.127 17 D HN 0.418 nan 8.370 nan 0.000 0.467 18 R N 1.836 122.348 120.500 0.021 0.000 2.628 18 R HA 0.323 4.661 4.340 -0.003 0.000 0.288 18 R C -0.927 175.373 176.300 -0.000 0.000 0.980 18 R CA -0.863 55.239 56.100 0.003 0.000 0.891 18 R CB 2.094 32.385 30.300 -0.014 0.000 1.188 18 R HN 0.244 nan 8.270 nan 0.000 0.450 19 D N 1.362 121.764 120.400 0.004 0.000 2.210 19 D HA 0.263 4.901 4.640 -0.003 0.000 0.249 19 D C -0.081 176.223 176.300 0.006 0.000 1.078 19 D CA 0.120 54.124 54.000 0.008 0.000 0.875 19 D CB 1.451 42.258 40.800 0.011 0.000 1.175 19 D HN 0.713 nan 8.370 nan 0.000 0.440 26 T N -1.345 113.167 114.554 -0.069 0.000 2.924 26 T HA 0.802 5.150 4.350 -0.003 0.000 0.291 26 T C -0.236 174.505 174.700 0.068 0.000 1.045 26 T CA -0.903 61.129 62.100 -0.113 0.000 1.015 26 T CB 2.562 71.241 68.868 -0.314 0.000 1.103 26 T HN 0.691 nan 8.240 nan 0.000 0.496 27 R N 0.925 121.538 120.500 0.188 0.000 2.393 27 R HA 0.652 4.990 4.340 -0.003 0.000 0.310 27 R C -0.725 175.633 176.300 0.097 0.000 0.968 27 R CA -0.391 55.800 56.100 0.152 0.000 0.867 27 R CB 1.062 31.453 30.300 0.152 0.000 1.124 27 R HN 1.004 nan 8.270 nan 0.000 0.450 28 S N 2.364 118.104 115.700 0.066 0.000 2.564 28 S HA 0.607 5.075 4.470 -0.003 0.000 0.274 28 S C -0.613 174.040 174.600 0.089 0.000 1.124 28 S CA -0.780 57.476 58.200 0.093 0.000 0.869 28 S CB 1.745 65.014 63.200 0.116 0.000 1.105 28 S HN 0.482 nan 8.310 nan 0.000 0.472 29 V N -0.458 119.531 119.914 0.126 0.000 2.960 29 V HA 0.885 5.003 4.120 -0.003 0.000 0.315 29 V C -1.095 175.162 176.094 0.272 0.000 1.087 29 V CA -1.032 61.378 62.300 0.184 0.000 0.982 29 V CB 1.464 33.422 31.823 0.225 0.000 1.039 29 V HN 0.931 nan 8.190 nan 0.000 0.437 30 F N 2.483 122.490 119.950 0.094 0.000 2.426 30 F HA 0.835 5.360 4.527 -0.003 0.000 0.348 30 F C 0.538 176.393 175.800 0.091 0.000 1.124 30 F CA 0.237 58.286 58.000 0.083 0.000 1.008 30 F CB 0.827 39.866 39.000 0.066 0.000 1.139 30 F HN 1.431 nan 8.300 nan 0.000 0.452 31 G N 5.006 113.579 108.800 -0.378 0.000 3.439 31 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.684 31 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.684 31 G C -1.920 172.939 174.900 -0.069 0.000 1.005 31 G CA -0.437 44.453 45.100 -0.350 0.000 0.837 31 G HN 1.028 nan 8.290 nan 0.000 0.470 32 Y N 1.141 121.306 120.300 -0.225 0.000 2.581 32 Y HA 0.726 5.274 4.550 -0.003 0.000 0.337 32 Y C -0.533 175.239 175.900 -0.213 0.000 1.108 32 Y CA -0.739 57.248 58.100 -0.189 0.000 1.033 32 Y CB 2.162 40.536 38.460 -0.143 0.000 1.318 32 Y HN 0.859 nan 8.280 nan 0.000 0.459 33 Q N 5.004 124.521 119.800 -0.472 0.000 2.268 33 Q HA 0.621 4.959 4.340 -0.003 0.000 0.266 33 Q C -2.013 173.816 176.000 -0.285 0.000 1.006 33 Q CA -0.683 54.951 55.803 -0.283 0.000 0.824 33 Q CB 1.812 30.376 28.738 -0.290 0.000 1.306 33 Q HN 0.816 nan 8.270 nan 0.000 0.424 34 M N 2.611 122.118 119.600 -0.154 0.000 2.465 34 M HA 0.601 5.079 4.480 -0.003 0.000 0.316 34 M C -0.888 175.167 176.300 -0.408 0.000 1.121 34 M CA -0.624 54.525 55.300 -0.253 0.000 0.934 34 M CB 2.466 34.998 32.600 -0.115 0.000 1.692 34 M HN 0.432 nan 8.290 nan 0.000 0.444 35 R N 1.613 121.777 120.500 -0.559 0.000 2.589 35 R HA 0.726 5.064 4.340 -0.003 0.000 0.293 35 R C -1.703 174.183 176.300 -0.691 0.000 0.963 35 R CA -0.492 55.336 56.100 -0.454 0.000 0.905 35 R CB 1.722 31.855 30.300 -0.280 0.000 1.144 35 R HN 0.479 nan 8.270 nan 0.000 0.459 36 F N 0.580 120.521 119.950 -0.015 0.000 2.536 36 F HA 0.157 4.682 4.527 -0.003 0.000 0.322 36 F C -0.002 175.817 175.800 0.032 0.000 1.144 36 F CA -1.076 56.940 58.000 0.028 0.000 0.924 36 F CB 1.674 40.718 39.000 0.074 0.000 1.181 36 F HN 0.343 nan 8.300 nan 0.000 0.438 37 D N 4.124 124.615 120.400 0.152 0.000 2.352 37 D HA 0.165 4.803 4.640 -0.003 0.000 0.245 37 D C 0.882 177.255 176.300 0.123 0.000 1.224 37 D CA 0.188 54.254 54.000 0.110 0.000 0.879 37 D CB 0.936 41.774 40.800 0.062 0.000 1.057 37 D HN 0.597 nan 8.370 nan 0.000 0.491 38 L N 2.891 124.188 121.223 0.124 0.000 2.465 38 L HA -0.047 4.291 4.340 -0.003 0.000 0.224 38 L C 1.839 178.758 176.870 0.082 0.000 1.145 38 L CA 0.487 55.386 54.840 0.099 0.000 0.834 38 L CB -0.100 42.022 42.059 0.106 0.000 0.944 38 L HN 0.358 nan 8.230 nan 0.000 0.451 39 E N 0.216 120.461 120.200 0.073 0.000 2.427 39 E HA -0.133 4.215 4.350 -0.003 0.000 0.196 39 E C 1.823 178.453 176.600 0.049 0.000 1.028 39 E CA 0.464 56.897 56.400 0.056 0.000 0.864 39 E CB 0.185 29.916 29.700 0.050 0.000 0.813 39 E HN 0.277 nan 8.360 nan 0.000 0.514 40 E N -0.319 119.915 120.200 0.057 0.000 2.427 40 E HA 0.147 4.495 4.350 -0.003 0.000 0.196 40 E C 0.737 177.367 176.600 0.051 0.000 1.028 40 E CA 0.815 57.246 56.400 0.052 0.000 0.864 40 E CB 0.505 30.240 29.700 0.058 0.000 0.813 40 E HN 0.226 nan 8.360 nan 0.000 0.514 41 G N 0.755 109.589 108.800 0.058 0.000 2.347 41 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.477 41 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.477 41 G C -1.530 173.426 174.900 0.094 0.000 1.349 41 G CA -0.927 44.213 45.100 0.068 0.000 1.000 41 G HN 0.045 nan 8.290 nan 0.000 0.605 42 F N 3.099 123.017 119.950 -0.053 0.000 2.472 42 F HA 0.534 5.059 4.527 -0.003 0.000 0.364 42 F C -1.286 174.460 175.800 -0.091 0.000 1.090 42 F CA -2.051 55.901 58.000 -0.079 0.000 1.188 42 F CB 1.330 40.271 39.000 -0.098 0.000 1.105 42 F HN 0.185 nan 8.300 nan 0.000 0.536 43 P HA 0.053 nan 4.420 nan 0.000 0.244 43 P C -0.852 176.109 177.300 -0.566 0.000 1.769 43 P CA 0.228 63.023 63.100 -0.507 0.000 1.102 43 P CB 0.422 31.716 31.700 -0.676 0.000 1.937 44 V N 5.245 124.995 119.914 -0.273 0.000 2.328 44 V HA 0.331 4.449 4.120 -0.003 0.000 0.278 44 V C 0.501 176.486 176.094 -0.181 0.000 1.021 44 V CA -0.225 61.956 62.300 -0.198 0.000 0.838 44 V CB 1.038 32.869 31.823 0.014 0.000 0.999 44 V HN 0.279 nan 8.190 nan 0.000 0.447 50 L N 2.589 123.696 121.223 -0.194 0.000 2.431 50 L HA 0.762 5.100 4.340 -0.003 0.000 0.266 50 L C -0.944 175.872 176.870 -0.090 0.000 0.978 50 L CA -0.920 53.845 54.840 -0.125 0.000 0.822 50 L CB 1.540 43.447 42.059 -0.254 0.000 1.310 50 L HN 0.889 nan 8.230 nan 0.000 0.409 51 H N 3.210 122.407 119.070 0.212 0.000 2.761 51 H HA 0.509 5.063 4.556 -0.003 0.000 0.284 51 H C 0.813 176.264 175.328 0.204 0.000 1.105 51 H CA -0.139 56.012 56.048 0.172 0.000 1.352 51 H CB 1.540 31.375 29.762 0.122 0.000 1.423 51 H HN 0.660 nan 8.280 nan 0.000 0.464 52 L N 3.199 124.545 121.223 0.204 0.000 2.313 52 L HA -0.061 4.277 4.340 -0.003 0.000 0.214 52 L C 2.497 179.456 176.870 0.148 0.000 1.119 52 L CA 1.004 55.935 54.840 0.152 0.000 0.809 52 L CB -0.304 41.776 42.059 0.035 0.000 0.933 52 L HN 0.638 nan 8.230 nan 0.000 0.449 53 R N -1.641 118.992 120.500 0.221 0.000 2.105 53 R HA -0.145 4.193 4.340 -0.003 0.000 0.239 53 R C 2.041 178.452 176.300 0.186 0.000 1.135 53 R CA 1.865 58.140 56.100 0.292 0.000 0.967 53 R CB -0.956 29.498 30.300 0.257 0.000 0.861 53 R HN 0.157 nan 8.270 nan 0.000 0.442 54 S N 0.728 116.495 115.700 0.112 0.000 2.368 54 S HA -0.010 4.458 4.470 -0.003 0.000 0.224 54 S C 1.907 176.522 174.600 0.025 0.000 1.029 54 S CA 0.915 59.141 58.200 0.042 0.000 0.988 54 S CB -0.107 63.048 63.200 -0.075 0.000 0.838 54 S HN 0.184 nan 8.310 nan 0.000 0.462 55 I N 2.022 122.602 120.570 0.016 0.000 2.163 55 I HA -0.153 4.015 4.170 -0.003 0.000 0.243 55 I C 2.055 178.134 176.117 -0.063 0.000 1.085 55 I CA 1.153 62.451 61.300 -0.004 0.000 1.347 55 I CB -1.266 36.777 38.000 0.072 0.000 1.044 55 I HN 0.285 nan 8.210 nan 0.000 0.408 56 I N -0.612 119.917 120.570 -0.068 0.000 2.163 56 I HA -0.301 3.867 4.170 -0.003 0.000 0.240 56 I C 2.673 178.771 176.117 -0.031 0.000 1.081 56 I CA 1.136 62.324 61.300 -0.188 0.000 1.353 56 I CB -0.709 37.128 38.000 -0.272 0.000 1.054 56 I HN 0.257 nan 8.210 nan 0.000 0.407 57 H N 0.631 119.802 119.070 0.168 0.000 2.319 57 H HA -0.218 4.337 4.556 -0.003 0.000 0.299 57 H C 2.124 177.578 175.328 0.209 0.000 1.092 57 H CA 1.878 58.081 56.048 0.257 0.000 1.302 57 H CB -0.337 29.476 29.762 0.085 0.000 1.373 57 H HN 0.432 nan 8.280 nan 0.000 0.497 58 E N 0.387 120.678 120.200 0.152 0.000 2.058 58 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 58 E C 2.287 178.653 176.600 -0.390 0.000 0.997 58 E CA 0.975 57.346 56.400 -0.049 0.000 0.801 58 E CB -0.068 29.558 29.700 -0.123 0.000 0.746 58 E HN 0.151 nan 8.360 nan 0.000 0.450 59 L N 1.082 122.127 121.223 -0.296 0.000 1.994 59 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 59 L C 2.281 179.162 176.870 0.017 0.000 1.071 59 L CA 1.603 56.331 54.840 -0.187 0.000 0.745 59 L CB -0.593 41.388 42.059 -0.130 0.000 0.892 59 L HN 0.245 nan 8.230 nan 0.000 0.431 60 L N -2.013 119.243 121.223 0.055 0.000 2.079 60 L HA -0.268 4.070 4.340 -0.003 0.000 0.210 60 L C 2.429 179.339 176.870 0.067 0.000 1.081 60 L CA 1.795 56.704 54.840 0.116 0.000 0.752 60 L CB -0.898 41.257 42.059 0.160 0.000 0.896 60 L HN 0.541 nan 8.230 nan 0.000 0.433 61 W N 0.754 121.957 121.300 -0.161 0.000 2.355 61 W HA -0.218 4.440 4.660 -0.003 0.000 0.309 61 W C 2.310 178.840 176.519 0.019 0.000 1.206 61 W CA 1.161 58.407 57.345 -0.164 0.000 1.284 61 W CB -0.370 29.060 29.460 -0.050 0.000 1.145 61 W HN -0.024 nan 8.180 nan 0.000 0.502 62 F N 0.682 120.511 119.950 -0.201 0.000 2.091 62 F HA -0.242 4.283 4.527 -0.004 0.000 0.299 62 F C 2.330 178.048 175.800 -0.136 0.000 1.103 62 F CA 1.463 59.190 58.000 -0.455 0.000 1.228 62 F CB -1.630 37.043 39.000 -0.545 0.000 0.984 62 F HN -0.109 nan 8.300 nan 0.000 0.477 63 L N -0.431 120.983 121.223 0.320 0.000 2.191 63 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 63 L C 2.148 179.203 176.870 0.308 0.000 1.103 63 L CA 1.248 56.353 54.840 0.443 0.000 0.769 63 L CB -0.564 41.768 42.059 0.454 0.000 0.908 63 L HN 0.142 nan 8.230 nan 0.000 0.438 64 K N -0.370 120.087 120.400 0.096 0.000 2.296 64 K HA 0.067 4.385 4.320 -0.003 0.000 0.200 64 K C 1.520 178.077 176.600 -0.072 0.000 1.048 64 K CA 0.686 56.971 56.287 -0.004 0.000 0.966 64 K CB 0.050 32.522 32.500 -0.046 0.000 0.754 64 K HN 0.381 nan 8.250 nan 0.000 0.466 65 G N 2.860 111.594 108.800 -0.110 0.000 2.205 65 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.261 65 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.261 65 G C -0.328 174.483 174.900 -0.147 0.000 0.980 65 G CA 0.547 45.580 45.100 -0.112 0.000 0.632 65 G HN 0.544 nan 8.290 nan 0.000 0.533 66 D N 0.426 120.716 120.400 -0.183 0.000 2.345 66 D HA 0.470 5.108 4.640 -0.003 0.000 0.247 66 D C 1.371 177.578 176.300 -0.155 0.000 1.108 66 D CA 0.340 54.285 54.000 -0.092 0.000 0.894 66 D CB 0.968 41.785 40.800 0.028 0.000 1.203 66 D HN 0.409 nan 8.370 nan 0.000 0.430 67 T N -1.144 113.385 114.554 -0.042 0.000 3.081 67 T HA 0.005 4.353 4.350 -0.003 0.000 0.250 67 T C 0.735 175.543 174.700 0.180 0.000 1.100 67 T CA -0.492 61.596 62.100 -0.020 0.000 1.038 67 T CB -0.326 68.474 68.868 -0.113 0.000 0.962 67 T HN 0.405 nan 8.240 nan 0.000 0.516 68 N N 1.455 120.282 118.700 0.211 0.000 2.520 68 N HA 0.176 4.914 4.740 -0.003 0.000 0.273 68 N C 0.586 176.293 175.510 0.329 0.000 1.155 68 N CA -0.209 52.971 53.050 0.216 0.000 0.967 68 N CB 1.001 39.572 38.487 0.140 0.000 1.092 68 N HN 0.226 nan 8.380 nan 0.000 0.457 69 I N 3.099 123.757 120.570 0.146 0.000 3.334 69 I HA -0.143 4.026 4.170 -0.003 0.000 0.282 69 I C 1.948 178.004 176.117 -0.102 0.000 1.313 69 I CA 0.250 61.507 61.300 -0.072 0.000 1.396 69 I CB -0.052 37.911 38.000 -0.062 0.000 1.054 69 I HN 0.658 nan 8.210 nan 0.000 0.495 70 A N 0.737 123.572 122.820 0.026 0.000 1.903 70 A HA -0.345 3.973 4.320 -0.003 0.000 0.219 70 A C 2.156 179.730 177.584 -0.016 0.000 1.191 70 A CA 2.118 54.161 52.037 0.010 0.000 0.638 70 A CB -1.101 17.934 19.000 0.059 0.000 0.823 70 A HN 0.637 nan 8.150 nan 0.000 0.451 71 Y N 0.547 120.811 120.300 -0.060 0.000 2.165 71 Y HA -0.189 4.359 4.550 -0.003 0.000 0.286 71 Y C 1.955 177.717 175.900 -0.229 0.000 1.155 71 Y CA 1.985 60.042 58.100 -0.071 0.000 1.164 71 Y CB -0.276 38.240 38.460 0.095 0.000 0.978 71 Y HN 0.242 nan 8.280 nan 0.000 0.513 72 L N 0.289 121.283 121.223 -0.382 0.000 2.027 72 L HA -0.194 4.144 4.340 -0.003 0.000 0.206 72 L C 2.858 179.481 176.870 -0.413 0.000 1.074 72 L CA 1.783 56.328 54.840 -0.491 0.000 0.745 72 L CB -1.279 40.451 42.059 -0.548 0.000 0.898 72 L HN 0.225 nan 8.230 nan 0.000 0.433 73 K N 0.649 120.872 120.400 -0.294 0.000 2.032 73 K HA -0.265 4.053 4.320 -0.003 0.000 0.209 73 K C 1.919 178.368 176.600 -0.251 0.000 1.048 73 K CA 2.013 58.167 56.287 -0.222 0.000 0.927 73 K CB -1.115 31.298 32.500 -0.144 0.000 0.712 73 K HN 0.526 nan 8.250 nan 0.000 0.441 74 E N 0.333 120.369 120.200 -0.274 0.000 2.204 74 E HA -0.140 4.208 4.350 -0.003 0.000 0.195 74 E C 0.831 177.199 176.600 -0.387 0.000 0.990 74 E CA 1.027 57.262 56.400 -0.274 0.000 0.821 74 E CB 0.018 29.581 29.700 -0.228 0.000 0.750 74 E HN 0.605 nan 8.360 nan 0.000 0.477 75 N N -0.400 117.952 118.700 -0.580 0.000 2.238 75 N HA 0.068 4.806 4.740 -0.003 0.000 0.222 75 N C 0.195 175.366 175.510 -0.564 0.000 1.133 75 N CA 0.651 53.265 53.050 -0.728 0.000 0.854 75 N CB 1.329 38.994 38.487 -1.371 0.000 1.041 75 N HN 0.234 nan 8.380 nan 0.000 0.510 76 G N 0.935 109.508 108.800 -0.379 0.000 2.283 76 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.280 76 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.280 76 G C -0.095 174.652 174.900 -0.255 0.000 1.029 76 G CA 0.189 45.127 45.100 -0.270 0.000 0.840 76 G HN 0.185 nan 8.290 nan 0.000 0.505 77 V N 0.586 120.324 119.914 -0.292 0.000 2.370 77 V HA 0.608 4.726 4.120 -0.003 0.000 0.283 77 V C 1.252 177.244 176.094 -0.170 0.000 1.023 77 V CA 0.388 62.557 62.300 -0.218 0.000 0.857 77 V CB 1.514 33.205 31.823 -0.220 0.000 0.985 77 V HN 0.682 nan 8.190 nan 0.000 0.443 78 T N 0.853 115.329 114.554 -0.130 0.000 3.054 78 T HA 0.229 4.577 4.350 -0.003 0.000 0.255 78 T C 1.510 176.166 174.700 -0.074 0.000 1.035 78 T CA 0.079 62.120 62.100 -0.099 0.000 0.941 78 T CB -0.141 68.665 68.868 -0.103 0.000 1.026 78 T HN 0.356 nan 8.240 nan 0.000 0.533 79 I N -0.210 120.305 120.570 -0.093 0.000 2.181 79 I HA -0.194 3.974 4.170 -0.003 0.000 0.247 79 I C 1.617 177.624 176.117 -0.183 0.000 1.081 79 I CA 1.792 62.984 61.300 -0.180 0.000 1.340 79 I CB -0.269 37.588 38.000 -0.238 0.000 1.036 79 I HN 0.388 nan 8.210 nan 0.000 0.417 80 W N 0.346 121.670 121.300 0.040 0.000 3.220 80 W HA 0.091 4.749 4.660 -0.004 0.000 0.328 80 W C 1.745 178.351 176.519 0.145 0.000 1.205 80 W CA -0.454 57.004 57.345 0.189 0.000 1.773 80 W CB -0.176 29.338 29.460 0.090 0.000 1.086 80 W HN 0.007 nan 8.180 nan 0.000 0.622 81 D N 1.255 121.751 120.400 0.160 0.000 2.106 81 D HA -0.267 4.371 4.640 -0.003 0.000 0.191 81 D C 2.003 178.302 176.300 -0.001 0.000 0.997 81 D CA 2.112 56.144 54.000 0.052 0.000 0.834 81 D CB -0.682 40.099 40.800 -0.031 0.000 0.956 81 D HN 0.447 nan 8.370 nan 0.000 0.448 82 E N -0.322 119.787 120.200 -0.152 0.000 2.273 82 E HA -0.200 4.148 4.350 -0.003 0.000 0.198 82 E C 1.495 177.857 176.600 -0.397 0.000 1.002 82 E CA 0.947 57.118 56.400 -0.382 0.000 0.828 82 E CB -0.644 28.673 29.700 -0.638 0.000 0.747 82 E HN 0.486 nan 8.360 nan 0.000 0.491 83 W N 1.342 122.705 121.300 0.105 0.000 3.114 83 W HA 0.447 5.105 4.660 -0.002 0.000 0.279 83 W C 0.810 177.405 176.519 0.127 0.000 1.277 83 W CA -0.211 57.219 57.345 0.142 0.000 1.630 83 W CB 0.426 30.039 29.460 0.255 0.000 1.087 83 W HN 0.008 nan 8.180 nan 0.000 0.637 84 A N 1.942 124.927 122.820 0.276 0.000 2.371 84 A HA 0.318 4.636 4.320 -0.003 0.000 0.257 84 A C 0.112 177.758 177.584 0.104 0.000 1.089 84 A CA -0.284 51.861 52.037 0.179 0.000 0.794 84 A CB 0.008 19.086 19.000 0.130 0.000 1.029 84 A HN 0.229 nan 8.150 nan 0.000 0.488 85 D N 0.594 121.043 120.400 0.082 0.000 2.451 85 D HA 0.190 4.828 4.640 -0.003 0.000 0.259 85 D C 1.191 177.508 176.300 0.029 0.000 1.201 85 D CA 0.014 54.042 54.000 0.048 0.000 1.028 85 D CB 0.298 41.122 40.800 0.040 0.000 1.095 85 D HN 0.527 nan 8.370 nan 0.000 0.539 86 E N 0.558 120.768 120.200 0.016 0.000 2.147 86 E HA -0.302 4.046 4.350 -0.003 0.000 0.199 86 E C 0.634 177.238 176.600 0.008 0.000 1.005 86 E CA 1.319 57.722 56.400 0.006 0.000 0.810 86 E CB -0.743 28.958 29.700 0.002 0.000 0.736 86 E HN 0.480 nan 8.360 nan 0.000 0.460 87 N N 0.619 119.326 118.700 0.013 0.000 2.398 87 N HA 0.060 4.798 4.740 -0.003 0.000 0.188 87 N C 1.090 176.613 175.510 0.021 0.000 1.122 87 N CA 1.058 54.117 53.050 0.013 0.000 0.866 87 N CB 0.754 39.248 38.487 0.011 0.000 0.970 87 N HN 0.497 nan 8.380 nan 0.000 0.462 88 G N 0.647 109.465 108.800 0.029 0.000 2.159 88 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.256 88 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.256 88 G C -0.488 174.451 174.900 0.065 0.000 0.977 88 G CA -0.116 45.008 45.100 0.041 0.000 0.652 88 G HN 0.255 nan 8.290 nan 0.000 0.531 89 D N 0.320 120.753 120.400 0.055 0.000 2.302 89 D HA 0.585 5.223 4.640 -0.003 0.000 0.248 89 D C 1.034 177.377 176.300 0.072 0.000 1.094 89 D CA 0.106 54.137 54.000 0.052 0.000 0.897 89 D CB 1.517 42.326 40.800 0.015 0.000 1.200 89 D HN 0.302 nan 8.370 nan 0.000 0.429 90 L N 0.575 121.839 121.223 0.069 0.000 2.347 90 L HA 0.528 4.866 4.340 -0.003 0.000 0.268 90 L C 1.566 178.418 176.870 -0.030 0.000 1.019 90 L CA -0.878 54.008 54.840 0.077 0.000 0.806 90 L CB 0.936 43.059 42.059 0.106 0.000 1.339 90 L HN 0.336 nan 8.230 nan 0.000 0.463 91 G N -0.260 108.513 108.800 -0.046 0.000 2.447 91 G HA2 0.189 4.147 3.960 -0.003 0.000 0.269 91 G HA3 0.189 4.147 3.960 -0.003 0.000 0.269 91 G C -2.214 172.530 174.900 -0.260 0.000 1.455 91 G CA -0.520 44.494 45.100 -0.143 0.000 1.061 91 G HN 0.481 nan 8.290 nan 0.000 0.545 92 P HA 0.163 nan 4.420 nan 0.000 0.230 92 P C 0.503 177.679 177.300 -0.205 0.000 1.791 92 P CA -0.265 62.632 63.100 -0.338 0.000 1.020 92 P CB -0.258 31.294 31.700 -0.247 0.000 1.977 93 V N -0.644 119.105 119.914 -0.274 0.000 3.641 93 V HA 0.111 4.229 4.120 -0.003 0.000 0.286 93 V C 1.544 177.367 176.094 -0.451 0.000 1.027 93 V CA -0.251 61.793 62.300 -0.427 0.000 1.032 93 V CB -0.684 30.809 31.823 -0.550 0.000 1.238 93 V HN 0.088 nan 8.190 nan 0.000 0.439 94 Y N 1.762 121.724 120.300 -0.563 0.000 2.030 94 Y HA -0.151 4.398 4.550 -0.003 0.000 0.272 94 Y C 2.747 178.038 175.900 -1.015 0.000 1.185 94 Y CA 2.718 60.232 58.100 -0.978 0.000 1.120 94 Y CB -1.493 35.842 38.460 -1.875 0.000 0.955 94 Y HN 0.802 nan 8.280 nan 0.000 0.495 95 G N -1.594 106.756 108.800 -0.750 0.000 2.469 95 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.219 95 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.219 95 G C 1.609 176.419 174.900 -0.150 0.000 1.150 95 G CA 1.242 46.072 45.100 -0.451 0.000 0.763 95 G HN 0.530 nan 8.290 nan 0.000 0.561 96 Y N 1.088 121.227 120.300 -0.269 0.000 2.163 96 Y HA -0.094 4.454 4.550 -0.002 0.000 0.288 96 Y C 3.047 178.954 175.900 0.011 0.000 1.136 96 Y CA 2.143 60.166 58.100 -0.129 0.000 1.147 96 Y CB -0.096 38.264 38.460 -0.168 0.000 0.987 96 Y HN 0.220 nan 8.280 nan 0.000 0.509 97 Q N -1.220 118.604 119.800 0.041 0.000 2.119 97 Q HA -0.201 4.137 4.340 -0.003 0.000 0.201 97 Q C 1.951 178.223 176.000 0.452 0.000 0.972 97 Q CA 1.503 57.411 55.803 0.174 0.000 0.847 97 Q CB -0.503 28.401 28.738 0.277 0.000 0.903 97 Q HN 0.580 nan 8.270 nan 0.000 0.433 98 W N 1.081 122.475 121.300 0.157 0.000 2.379 98 W HA -0.067 4.592 4.660 -0.002 0.000 0.307 98 W C 2.067 178.655 176.519 0.116 0.000 1.200 98 W CA 0.603 58.056 57.345 0.180 0.000 1.297 98 W CB -0.249 29.332 29.460 0.203 0.000 1.140 98 W HN 0.089 nan 8.180 nan 0.000 0.507 99 R N -1.017 119.652 120.500 0.282 0.000 2.265 99 R HA 0.174 4.512 4.340 -0.003 0.000 0.194 99 R C 0.586 176.906 176.300 0.033 0.000 0.931 99 R CA 0.411 56.590 56.100 0.133 0.000 1.032 99 R CB -0.022 30.313 30.300 0.060 0.000 0.980 99 R HN -0.058 nan 8.270 nan 0.000 0.497 100 S N 0.369 116.043 115.700 -0.044 0.000 2.828 100 S HA 0.082 4.550 4.470 -0.003 0.000 0.240 100 S C -0.982 173.505 174.600 -0.189 0.000 0.912 100 S CA -0.728 57.387 58.200 -0.142 0.000 1.100 100 S CB 0.278 63.237 63.200 -0.401 0.000 1.271 100 S HN 0.307 nan 8.310 nan 0.000 0.476 101 W N 5.754 126.944 121.300 -0.183 0.000 2.417 101 W HA 0.119 4.777 4.660 -0.002 0.000 0.332 101 W C -3.041 173.380 176.519 -0.164 0.000 1.413 101 W CA -1.450 55.797 57.345 -0.163 0.000 1.299 101 W CB 0.467 29.895 29.460 -0.054 0.000 1.304 101 W HN 0.149 nan 8.180 nan 0.000 0.565 102 P HA 0.134 nan 4.420 nan 0.000 0.274 102 P C -0.476 176.742 177.300 -0.136 0.000 1.291 102 P CA 0.146 63.038 63.100 -0.347 0.000 0.815 102 P CB 0.323 31.878 31.700 -0.242 0.000 0.897 103 A N 7.017 129.798 122.820 -0.065 0.000 2.371 103 A HA 0.396 4.714 4.320 -0.003 0.000 0.257 103 A C -1.025 176.554 177.584 -0.009 0.000 1.089 103 A CA -1.376 50.699 52.037 0.062 0.000 0.794 103 A CB -0.672 18.355 19.000 0.046 0.000 1.029 103 A HN 0.303 nan 8.150 nan 0.000 0.488 104 P HA -0.263 nan 4.420 nan 0.000 0.218 104 P C 0.707 178.003 177.300 -0.006 0.000 1.165 104 P CA 2.135 65.243 63.100 0.014 0.000 0.922 104 P CB -0.110 31.610 31.700 0.033 0.000 0.794 105 D N -2.377 118.022 120.400 -0.002 0.000 2.378 105 D HA 0.026 4.664 4.640 -0.003 0.000 0.222 105 D C 1.359 177.648 176.300 -0.018 0.000 0.980 105 D CA 1.179 55.176 54.000 -0.005 0.000 0.907 105 D CB -0.927 39.874 40.800 0.002 0.000 0.899 105 D HN 0.357 nan 8.370 nan 0.000 0.527 106 G N -1.671 107.099 108.800 -0.051 0.000 2.179 106 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.220 106 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.220 106 G C 0.741 175.579 174.900 -0.103 0.000 0.990 106 G CA 0.215 45.271 45.100 -0.073 0.000 0.646 106 G HN 0.752 nan 8.290 nan 0.000 0.517 107 R N 0.651 121.105 120.500 -0.078 0.000 2.726 107 R HA 0.685 5.023 4.340 -0.003 0.000 0.272 107 R C 0.146 176.332 176.300 -0.190 0.000 1.097 107 R CA 0.470 56.550 56.100 -0.033 0.000 1.198 107 R CB -0.031 30.277 30.300 0.014 0.000 1.114 107 R HN 0.607 nan 8.270 nan 0.000 0.550 108 H N 0.694 119.782 119.070 0.030 0.000 2.495 108 H HA 0.397 4.951 4.556 -0.003 0.000 0.348 108 H C -0.599 174.754 175.328 0.041 0.000 1.113 108 H CA -0.812 55.250 56.048 0.023 0.000 1.195 108 H CB 1.828 31.572 29.762 -0.029 0.000 1.521 108 H HN 0.372 nan 8.280 nan 0.000 0.509 109 I N 2.601 123.276 120.570 0.175 0.000 2.304 109 I HA -0.014 4.154 4.170 -0.003 0.000 0.291 109 I C 0.620 176.809 176.117 0.119 0.000 1.018 109 I CA -0.481 60.890 61.300 0.118 0.000 1.260 109 I CB 0.822 38.864 38.000 0.071 0.000 1.390 109 I HN 0.525 nan 8.210 nan 0.000 0.475 110 D N 6.480 126.927 120.400 0.079 0.000 2.470 110 D HA 0.107 4.745 4.640 -0.003 0.000 0.226 110 D C 1.090 177.436 176.300 0.076 0.000 1.196 110 D CA 0.003 54.051 54.000 0.081 0.000 0.979 110 D CB 0.686 41.518 40.800 0.052 0.000 1.059 110 D HN 0.465 nan 8.370 nan 0.000 0.515 111 Q N 2.362 122.210 119.800 0.080 0.000 2.224 111 Q HA -0.110 4.228 4.340 -0.003 0.000 0.203 111 Q C 1.652 177.657 176.000 0.009 0.000 0.970 111 Q CA 0.722 56.527 55.803 0.004 0.000 0.865 111 Q CB 0.506 29.220 28.738 -0.040 0.000 0.922 111 Q HN 0.580 nan 8.270 nan 0.000 0.445 112 I N 0.648 121.281 120.570 0.104 0.000 2.233 112 I HA -0.165 4.003 4.170 -0.003 0.000 0.243 112 I C 2.402 178.622 176.117 0.172 0.000 1.093 112 I CA 1.178 62.562 61.300 0.141 0.000 1.380 112 I CB -1.580 36.620 38.000 0.335 0.000 1.067 112 I HN 0.088 nan 8.210 nan 0.000 0.413 113 A N 1.387 124.357 122.820 0.251 0.000 1.908 113 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 113 A C 2.101 179.748 177.584 0.104 0.000 1.181 113 A CA 1.996 54.166 52.037 0.221 0.000 0.627 113 A CB -0.736 18.367 19.000 0.171 0.000 0.818 113 A HN 0.429 nan 8.150 nan 0.000 0.445 114 N N -0.367 118.367 118.700 0.056 0.000 2.142 114 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 114 N C 1.582 177.083 175.510 -0.015 0.000 1.023 114 N CA 1.332 54.391 53.050 0.014 0.000 0.852 114 N CB -0.595 37.885 38.487 -0.012 0.000 0.998 114 N HN 0.425 nan 8.380 nan 0.000 0.424 115 L N 1.284 122.482 121.223 -0.042 0.000 1.990 115 L HA -0.098 4.240 4.340 -0.003 0.000 0.213 115 L C 1.953 178.752 176.870 -0.118 0.000 1.072 115 L CA 1.506 56.285 54.840 -0.101 0.000 0.755 115 L CB -0.843 41.119 42.059 -0.162 0.000 0.889 115 L HN 0.113 nan 8.230 nan 0.000 0.432 116 L N -0.368 120.807 121.223 -0.080 0.000 2.079 116 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 116 L C 2.976 179.875 176.870 0.048 0.000 1.081 116 L CA 1.908 56.709 54.840 -0.065 0.000 0.752 116 L CB -1.204 40.865 42.059 0.016 0.000 0.896 116 L HN 0.379 nan 8.230 nan 0.000 0.433 117 K N 0.071 120.519 120.400 0.079 0.000 2.002 117 K HA -0.186 4.132 4.320 -0.003 0.000 0.209 117 K C 1.856 178.491 176.600 0.057 0.000 1.048 117 K CA 2.033 58.382 56.287 0.104 0.000 0.930 117 K CB -0.980 31.556 32.500 0.060 0.000 0.714 117 K HN 0.255 nan 8.250 nan 0.000 0.438 118 M N 0.079 119.677 119.600 -0.003 0.000 2.149 118 M HA -0.050 4.428 4.480 -0.003 0.000 0.261 118 M C 2.501 178.764 176.300 -0.061 0.000 1.064 118 M CA 1.440 56.724 55.300 -0.028 0.000 1.102 118 M CB -0.413 32.164 32.600 -0.039 0.000 1.369 118 M HN 0.291 nan 8.290 nan 0.000 0.408 119 L N -1.207 119.936 121.223 -0.135 0.000 2.083 119 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 119 L C 2.169 178.901 176.870 -0.231 0.000 1.083 119 L CA 1.438 56.145 54.840 -0.221 0.000 0.752 119 L CB -0.700 41.148 42.059 -0.351 0.000 0.899 119 L HN 0.363 nan 8.230 nan 0.000 0.433 120 H N -1.576 117.468 119.070 -0.044 0.000 2.372 120 H HA -0.100 4.454 4.556 -0.003 0.000 0.301 120 H C 2.403 177.714 175.328 -0.028 0.000 1.065 120 H CA 1.787 57.815 56.048 -0.033 0.000 1.364 120 H CB 0.039 29.785 29.762 -0.028 0.000 1.406 120 H HN 0.370 nan 8.280 nan 0.000 0.521 121 T N -2.069 112.533 114.554 0.080 0.000 2.939 121 T HA -0.045 4.303 4.350 -0.003 0.000 0.254 121 T C 0.999 175.704 174.700 0.008 0.000 1.041 121 T CA 0.831 62.954 62.100 0.039 0.000 1.142 121 T CB 0.060 68.946 68.868 0.030 0.000 0.874 121 T HN 0.086 nan 8.240 nan 0.000 0.452 122 N N 1.975 120.669 118.700 -0.010 0.000 2.750 122 N HA 0.346 5.084 4.740 -0.003 0.000 0.253 122 N C -2.345 173.139 175.510 -0.043 0.000 1.408 122 N CA -2.302 50.733 53.050 -0.024 0.000 0.780 122 N CB 1.542 40.017 38.487 -0.020 0.000 1.191 122 N HN -0.002 nan 8.380 nan 0.000 0.511 123 P HA -0.160 nan 4.420 nan 0.000 0.221 123 P C 0.475 177.715 177.300 -0.100 0.000 1.145 123 P CA 1.223 64.275 63.100 -0.081 0.000 0.795 123 P CB 0.467 32.120 31.700 -0.079 0.000 0.775 124 Q N -0.606 119.141 119.800 -0.087 0.000 2.403 124 Q HA 0.083 4.421 4.340 -0.003 0.000 0.203 124 Q C 0.890 176.848 176.000 -0.070 0.000 0.932 124 Q CA -0.177 55.563 55.803 -0.105 0.000 0.945 124 Q CB -0.027 28.664 28.738 -0.078 0.000 1.045 124 Q HN 0.103 nan 8.270 nan 0.000 0.511 125 S N 0.575 116.248 115.700 -0.045 0.000 2.558 125 S HA -0.025 4.443 4.470 -0.003 0.000 0.291 125 S C 0.748 175.353 174.600 0.010 0.000 1.306 125 S CA 0.118 58.308 58.200 -0.017 0.000 1.056 125 S CB 0.518 63.709 63.200 -0.015 0.000 0.836 125 S HN 0.310 nan 8.310 nan 0.000 0.504 126 R N 1.963 122.474 120.500 0.018 0.000 2.427 126 R HA 0.163 4.501 4.340 -0.003 0.000 0.262 126 R C 0.696 177.012 176.300 0.027 0.000 0.943 126 R CA 0.059 56.184 56.100 0.042 0.000 1.081 126 R CB 0.116 30.436 30.300 0.034 0.000 1.166 126 R HN 0.673 nan 8.270 nan 0.000 0.534 127 R N -0.042 120.466 120.500 0.013 0.000 2.688 127 R HA 0.210 4.548 4.340 -0.003 0.000 0.396 127 R C -0.575 175.721 176.300 -0.007 0.000 1.081 127 R CA -0.334 55.762 56.100 -0.006 0.000 1.093 127 R CB -0.090 30.195 30.300 -0.025 0.000 1.338 127 R HN 0.025 nan 8.270 nan 0.000 0.613 128 L N 2.200 123.443 121.223 0.033 0.000 2.416 128 L HA 0.315 4.653 4.340 -0.003 0.000 0.243 128 L C -0.276 176.638 176.870 0.072 0.000 1.373 128 L CA 0.192 55.070 54.840 0.063 0.000 1.227 128 L CB -0.282 41.862 42.059 0.142 0.000 1.428 128 L HN 0.340 nan 8.230 nan 0.000 0.425 129 I N 0.565 121.110 120.570 -0.042 0.000 2.474 129 I HA 0.408 4.576 4.170 -0.003 0.000 0.294 129 I C -0.391 175.562 176.117 -0.273 0.000 1.005 129 I CA -0.783 60.435 61.300 -0.137 0.000 1.113 129 I CB 2.517 40.447 38.000 -0.117 0.000 1.289 129 I HN -0.105 nan 8.210 nan 0.000 0.436 130 V N 4.439 124.029 119.914 -0.541 0.000 2.448 130 V HA 0.406 4.524 4.120 -0.003 0.000 0.295 130 V C -0.182 175.647 176.094 -0.441 0.000 1.025 130 V CA -0.456 61.443 62.300 -0.667 0.000 0.859 130 V CB 1.761 32.812 31.823 -1.287 0.000 0.988 130 V HN 0.764 nan 8.190 nan 0.000 0.431 131 S N 3.162 118.784 115.700 -0.130 0.000 2.503 131 S HA 0.752 5.220 4.470 -0.003 0.000 0.301 131 S C 0.486 175.417 174.600 0.552 0.000 1.087 131 S CA 0.199 58.501 58.200 0.169 0.000 1.042 131 S CB 1.839 65.063 63.200 0.040 0.000 1.043 131 S HN 1.013 nan 8.310 nan 0.000 0.489 132 A N 4.385 127.645 122.820 0.734 0.000 2.503 132 A HA 0.294 4.612 4.320 -0.003 0.000 0.263 132 A C -0.054 177.907 177.584 0.629 0.000 1.258 132 A CA -0.532 51.968 52.037 0.772 0.000 0.936 132 A CB 0.084 19.613 19.000 0.881 0.000 1.070 132 A HN 0.825 nan 8.150 nan 0.000 0.522 133 W N 1.893 123.491 121.300 0.497 0.000 2.288 133 W HA 0.395 5.053 4.660 -0.003 0.000 0.325 133 W C -1.163 175.604 176.519 0.413 0.000 1.019 133 W CA -0.657 56.901 57.345 0.355 0.000 1.403 133 W CB 0.616 30.246 29.460 0.283 0.000 1.226 133 W HN 0.206 nan 8.180 nan 0.000 0.391 134 N N 7.505 126.018 118.700 -0.313 0.000 2.518 134 N HA 0.242 4.980 4.740 -0.003 0.000 0.254 134 N C -1.865 173.383 175.510 -0.435 0.000 0.979 134 N CA -2.020 50.863 53.050 -0.278 0.000 0.930 134 N CB 1.912 40.004 38.487 -0.658 0.000 1.152 134 N HN 0.094 nan 8.380 nan 0.000 0.505 135 P HA -0.077 nan 4.420 nan 0.000 0.219 135 P C 0.753 177.982 177.300 -0.118 0.000 1.146 135 P CA 0.966 63.999 63.100 -0.113 0.000 0.808 135 P CB 0.314 32.067 31.700 0.090 0.000 0.779 136 A N -1.660 121.090 122.820 -0.117 0.000 2.119 136 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 136 A C 1.981 179.471 177.584 -0.157 0.000 1.153 136 A CA 1.113 53.085 52.037 -0.109 0.000 0.692 136 A CB -1.068 17.878 19.000 -0.091 0.000 0.799 136 A HN 0.180 nan 8.150 nan 0.000 0.458 137 L N -1.109 119.970 121.223 -0.239 0.000 2.577 137 L HA 0.023 4.361 4.340 -0.003 0.000 0.225 137 L C 2.366 179.081 176.870 -0.259 0.000 1.053 137 L CA 0.717 55.410 54.840 -0.246 0.000 0.866 137 L CB -0.063 41.819 42.059 -0.296 0.000 1.132 137 L HN 0.272 nan 8.230 nan 0.000 0.486 138 V N -2.940 116.753 119.914 -0.367 0.000 2.392 138 V HA -0.230 3.888 4.120 -0.003 0.000 0.249 138 V C 1.721 177.702 176.094 -0.188 0.000 1.059 138 V CA 1.903 63.962 62.300 -0.401 0.000 1.051 138 V CB -0.665 30.682 31.823 -0.794 0.000 0.658 138 V HN 0.350 nan 8.190 nan 0.000 0.455 139 D N 0.982 121.311 120.400 -0.119 0.000 2.310 139 D HA 0.001 4.639 4.640 -0.003 0.000 0.212 139 D C 2.161 178.438 176.300 -0.038 0.000 0.965 139 D CA 1.635 55.610 54.000 -0.043 0.000 0.879 139 D CB 0.172 40.963 40.800 -0.016 0.000 0.921 139 D HN 0.817 nan 8.370 nan 0.000 0.510 140 E N -0.033 120.127 120.200 -0.066 0.000 2.481 140 E HA 0.170 4.518 4.350 -0.003 0.000 0.198 140 E C 0.973 177.541 176.600 -0.053 0.000 1.027 140 E CA -0.093 56.277 56.400 -0.050 0.000 0.900 140 E CB -0.224 29.441 29.700 -0.058 0.000 0.993 140 E HN 0.180 nan 8.360 nan 0.000 0.482 141 M N 0.194 119.745 119.600 -0.081 0.000 2.211 141 M HA 0.507 4.985 4.480 -0.003 0.000 0.356 141 M C 1.554 177.830 176.300 -0.040 0.000 1.216 141 M CA -0.062 55.187 55.300 -0.086 0.000 1.134 141 M CB 1.857 34.368 32.600 -0.148 0.000 1.564 141 M HN 0.207 nan 8.290 nan 0.000 0.463 142 A N 3.354 126.171 122.820 -0.005 0.000 2.014 142 A HA 0.055 4.373 4.320 -0.003 0.000 0.218 142 A C 0.661 178.170 177.584 -0.125 0.000 1.163 142 A CA 1.118 53.196 52.037 0.070 0.000 0.652 142 A CB 0.088 19.260 19.000 0.286 0.000 0.808 142 A HN 0.601 nan 8.150 nan 0.000 0.449 143 L N 0.548 121.587 121.223 -0.306 0.000 2.490 143 L HA 0.450 4.788 4.340 -0.003 0.000 0.256 143 L C -2.879 173.869 176.870 -0.204 0.000 1.089 143 L CA -2.231 52.360 54.840 -0.415 0.000 0.916 143 L CB 1.520 43.028 42.059 -0.917 0.000 1.188 143 L HN -0.129 nan 8.230 nan 0.000 0.476 144 P HA 0.186 nan 4.420 nan 0.000 0.265 144 P C -2.507 174.841 177.300 0.080 0.000 1.193 144 P CA -0.772 62.314 63.100 -0.022 0.000 0.765 144 P CB -0.247 31.531 31.700 0.130 0.000 0.823 145 P HA -0.016 nan 4.420 nan 0.000 0.264 145 P C 0.336 177.872 177.300 0.394 0.000 1.193 145 P CA 0.265 63.446 63.100 0.135 0.000 0.763 145 P CB 0.184 31.972 31.700 0.146 0.000 0.810 146 C N 1.412 120.878 119.300 0.277 0.000 2.485 146 C HA -0.029 4.429 4.460 -0.003 0.000 0.277 146 C C 1.022 176.154 174.990 0.237 0.000 1.376 146 C CA 0.443 59.562 59.018 0.169 0.000 1.759 146 C CB -1.616 26.116 27.740 -0.014 0.000 1.970 146 C HN 0.642 nan 8.230 nan 0.000 0.509 147 H N -0.841 118.581 119.070 0.588 0.000 2.908 147 H HA 0.167 4.721 4.556 -0.003 0.000 0.269 147 H C 0.924 176.629 175.328 0.628 0.000 1.303 147 H CA -0.655 55.681 56.048 0.480 0.000 1.341 147 H CB 0.278 30.254 29.762 0.357 0.000 1.519 147 H HN 0.312 nan 8.280 nan 0.000 0.505 148 C N 2.610 122.285 119.300 0.625 0.000 2.466 148 C HA 0.094 4.552 4.460 -0.003 0.000 0.278 148 C C 0.935 176.293 174.990 0.613 0.000 1.288 148 C CA 0.248 59.643 59.018 0.628 0.000 1.722 148 C CB -0.356 27.642 27.740 0.429 0.000 2.017 148 C HN 0.691 nan 8.230 nan 0.000 0.488 149 L N -0.288 121.263 121.223 0.547 0.000 2.643 149 L HA 0.576 4.914 4.340 -0.003 0.000 0.256 149 L C -1.746 175.385 176.870 0.434 0.000 0.931 149 L CA -0.654 54.428 54.840 0.403 0.000 0.895 149 L CB 1.348 43.547 42.059 0.233 0.000 1.430 149 L HN 0.379 nan 8.230 nan 0.000 0.419 150 F N 1.459 121.453 119.950 0.072 0.000 2.599 150 F HA 0.748 5.273 4.527 -0.003 0.000 0.311 150 F C -1.028 174.709 175.800 -0.105 0.000 1.076 150 F CA -0.657 57.310 58.000 -0.055 0.000 0.937 150 F CB 1.769 40.699 39.000 -0.117 0.000 1.282 150 F HN 0.601 nan 8.300 nan 0.000 0.460 151 Q N 2.090 121.841 119.800 -0.081 0.000 2.347 151 Q HA 0.542 4.880 4.340 -0.003 0.000 0.271 151 Q C -2.101 173.773 176.000 -0.210 0.000 1.064 151 Q CA -0.682 55.063 55.803 -0.097 0.000 0.800 151 Q CB 2.436 31.161 28.738 -0.021 0.000 1.304 151 Q HN 0.753 nan 8.270 nan 0.000 0.438 152 F N 1.777 121.787 119.950 0.100 0.000 2.457 152 F HA 0.609 5.134 4.527 -0.003 0.000 0.330 152 F C -0.649 175.261 175.800 0.184 0.000 1.069 152 F CA -0.493 57.590 58.000 0.140 0.000 1.009 152 F CB 1.334 40.387 39.000 0.088 0.000 1.276 152 F HN 0.529 nan 8.300 nan 0.000 0.492 153 Y N 0.043 120.480 120.300 0.228 0.000 2.480 153 Y HA 0.619 5.167 4.550 -0.003 0.000 0.329 153 Y C -2.126 173.836 175.900 0.103 0.000 1.127 153 Y CA -1.036 57.132 58.100 0.114 0.000 1.037 153 Y CB 1.419 39.917 38.460 0.063 0.000 1.320 153 Y HN 0.327 nan 8.280 nan 0.000 0.446 154 V N 4.994 124.703 119.914 -0.342 0.000 2.483 154 V HA 0.948 5.066 4.120 -0.003 0.000 0.297 154 V C -0.676 175.130 176.094 -0.481 0.000 1.027 154 V CA -0.113 62.034 62.300 -0.255 0.000 0.855 154 V CB 1.135 32.872 31.823 -0.145 0.000 0.995 154 V HN 0.955 nan 8.190 nan 0.000 0.424 155 A N 3.385 126.064 122.820 -0.236 0.000 2.520 155 A HA 0.716 5.035 4.320 -0.003 0.000 0.298 155 A C 0.111 177.684 177.584 -0.018 0.000 1.051 155 A CA -0.655 51.297 52.037 -0.142 0.000 0.690 155 A CB 0.780 19.766 19.000 -0.022 0.000 1.281 155 A HN 1.037 nan 8.150 nan 0.000 0.402 156 N N 0.973 119.662 118.700 -0.018 0.000 2.714 156 N HA -0.194 4.544 4.740 -0.003 0.000 0.252 156 N C 0.922 176.437 175.510 0.009 0.000 1.014 156 N CA 1.473 54.525 53.050 0.004 0.000 0.735 156 N CB -0.862 37.639 38.487 0.023 0.000 0.924 156 N HN 2.262 nan 8.380 nan 0.000 0.540 157 G N -0.870 107.928 108.800 -0.004 0.000 2.166 157 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.260 157 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.260 157 G C 0.035 174.947 174.900 0.020 0.000 0.986 157 G CA 0.670 45.772 45.100 0.003 0.000 0.683 157 G HN 0.565 nan 8.290 nan 0.000 0.527 158 R N -1.011 119.509 120.500 0.033 0.000 2.562 158 R HA 0.650 4.988 4.340 -0.003 0.000 0.298 158 R C -0.655 175.702 176.300 0.095 0.000 0.961 158 R CA -1.011 55.129 56.100 0.067 0.000 0.881 158 R CB 1.764 32.116 30.300 0.086 0.000 1.159 158 R HN 0.153 nan 8.270 nan 0.000 0.450 159 L N 1.787 123.081 121.223 0.118 0.000 2.257 159 L HA 0.383 4.721 4.340 -0.003 0.000 0.290 159 L C -0.748 176.274 176.870 0.254 0.000 1.044 159 L CA 0.350 55.297 54.840 0.179 0.000 0.810 159 L CB 1.545 43.691 42.059 0.146 0.000 1.193 159 L HN 0.522 nan 8.230 nan 0.000 0.425 160 S N 3.469 119.360 115.700 0.318 0.000 2.638 160 S HA 0.679 5.147 4.470 -0.003 0.000 0.298 160 S C -1.182 173.579 174.600 0.268 0.000 1.111 160 S CA -0.586 57.780 58.200 0.277 0.000 1.027 160 S CB 1.556 64.891 63.200 0.224 0.000 1.064 160 S HN 0.812 nan 8.310 nan 0.000 0.525 161 C N 2.290 121.672 119.300 0.138 0.000 2.608 161 C HA 0.650 5.108 4.460 -0.003 0.000 0.325 161 C C -1.071 173.900 174.990 -0.033 0.000 1.147 161 C CA -0.379 58.577 59.018 -0.104 0.000 1.359 161 C CB 0.830 28.506 27.740 -0.106 0.000 1.912 161 C HN 0.962 nan 8.230 nan 0.000 0.466 162 Q N 3.976 123.700 119.800 -0.126 0.000 2.331 162 Q HA 0.691 5.029 4.340 -0.003 0.000 0.267 162 Q C -1.541 174.437 176.000 -0.037 0.000 1.006 162 Q CA -0.644 55.077 55.803 -0.137 0.000 0.818 162 Q CB 1.732 30.395 28.738 -0.125 0.000 1.276 162 Q HN 0.812 nan 8.270 nan 0.000 0.450 163 L N 4.456 125.642 121.223 -0.061 0.000 2.307 163 L HA 0.422 4.760 4.340 -0.003 0.000 0.284 163 L C -1.816 175.101 176.870 0.079 0.000 1.023 163 L CA -0.436 54.400 54.840 -0.008 0.000 0.810 163 L CB 1.166 43.086 42.059 -0.233 0.000 1.231 163 L HN 0.688 nan 8.230 nan 0.000 0.423 164 Y N 4.432 124.774 120.300 0.070 0.000 2.404 164 Y HA 0.407 4.955 4.550 -0.003 0.000 0.344 164 Y C -0.280 175.710 175.900 0.149 0.000 0.970 164 Y CA -0.011 58.134 58.100 0.075 0.000 1.180 164 Y CB 0.706 39.193 38.460 0.045 0.000 1.138 164 Y HN 0.740 nan 8.280 nan 0.000 0.510 165 Q N 6.860 126.457 119.800 -0.338 0.000 2.368 165 Q HA 0.259 4.597 4.340 -0.003 0.000 0.263 165 Q C 0.750 176.605 176.000 -0.242 0.000 1.009 165 Q CA -0.757 55.020 55.803 -0.045 0.000 0.818 165 Q CB 0.875 29.755 28.738 0.236 0.000 1.239 165 Q HN 0.961 nan 8.270 nan 0.000 0.464 166 R N 1.445 121.941 120.500 -0.006 0.000 2.189 166 R HA 0.054 4.392 4.340 -0.003 0.000 0.223 166 R C 0.236 176.608 176.300 0.120 0.000 1.092 166 R CA 0.764 56.911 56.100 0.078 0.000 0.989 166 R CB 0.257 30.631 30.300 0.125 0.000 0.876 166 R HN 0.303 nan 8.270 nan 0.000 0.457 167 S N -0.364 115.418 115.700 0.137 0.000 2.614 167 S HA 0.646 5.114 4.470 -0.003 0.000 0.275 167 S C -1.702 173.013 174.600 0.190 0.000 1.161 167 S CA -0.392 57.947 58.200 0.231 0.000 0.969 167 S CB 1.942 65.303 63.200 0.269 0.000 1.059 167 S HN 0.416 nan 8.310 nan 0.000 0.482 168 A N 3.563 126.433 122.820 0.083 0.000 2.446 168 A HA 0.521 4.839 4.320 -0.003 0.000 0.282 168 A C -1.069 176.229 177.584 -0.477 0.000 1.102 168 A CA -0.608 51.388 52.037 -0.068 0.000 0.737 168 A CB 1.152 20.117 19.000 -0.058 0.000 1.212 168 A HN 0.734 nan 8.150 nan 0.000 0.434 169 D N 3.843 124.085 120.400 -0.263 0.000 2.402 169 D HA 0.079 4.717 4.640 -0.003 0.000 0.235 169 D C 1.451 177.766 176.300 0.025 0.000 1.226 169 D CA -0.321 53.570 54.000 -0.182 0.000 0.918 169 D CB 0.326 41.282 40.800 0.259 0.000 1.043 169 D HN 0.587 nan 8.370 nan 0.000 0.506 170 I N 0.934 121.499 120.570 -0.008 0.000 2.567 170 I HA -0.130 4.038 4.170 -0.003 0.000 0.257 170 I C 1.222 177.516 176.117 0.295 0.000 1.184 170 I CA 0.804 62.177 61.300 0.122 0.000 1.451 170 I CB -0.313 37.698 38.000 0.017 0.000 1.089 170 I HN 0.183 nan 8.210 nan 0.000 0.441 171 F N 1.387 121.420 119.950 0.138 0.000 2.274 171 F HA 0.231 4.756 4.527 -0.003 0.000 0.288 171 F C 1.984 177.820 175.800 0.060 0.000 1.069 171 F CA 1.138 59.211 58.000 0.122 0.000 1.343 171 F CB 0.068 39.106 39.000 0.063 0.000 1.089 171 F HN -0.131 nan 8.300 nan 0.000 0.517 172 L N -1.036 120.234 121.223 0.078 0.000 2.463 172 L HA 0.215 4.553 4.340 -0.003 0.000 0.219 172 L C 2.207 179.180 176.870 0.172 0.000 1.088 172 L CA 0.936 55.791 54.840 0.025 0.000 0.849 172 L CB -0.543 41.623 42.059 0.178 0.000 1.012 172 L HN 0.334 nan 8.230 nan 0.000 0.468 173 G N -0.995 107.925 108.800 0.200 0.000 2.763 173 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.205 173 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.205 173 G C 1.438 176.479 174.900 0.235 0.000 1.137 173 G CA 0.247 45.517 45.100 0.284 0.000 0.839 173 G HN -0.016 nan 8.290 nan 0.000 0.596 174 V N 2.443 122.462 119.914 0.175 0.000 2.278 174 V HA -0.148 3.970 4.120 -0.003 0.000 0.251 174 V C 0.235 176.318 176.094 -0.017 0.000 1.062 174 V CA 2.596 65.012 62.300 0.194 0.000 1.038 174 V CB -1.088 30.886 31.823 0.252 0.000 0.646 174 V HN 0.264 nan 8.190 nan 0.000 0.447 175 P HA -0.144 nan 4.420 nan 0.000 0.216 175 P C 1.556 178.616 177.300 -0.400 0.000 1.153 175 P CA 1.590 64.349 63.100 -0.568 0.000 0.858 175 P CB -0.140 31.078 31.700 -0.802 0.000 0.789 176 F N -0.104 119.779 119.950 -0.113 0.000 2.113 176 F HA -0.134 4.392 4.527 -0.003 0.000 0.297 176 F C 2.037 177.806 175.800 -0.052 0.000 1.103 176 F CA 1.430 59.394 58.000 -0.059 0.000 1.248 176 F CB -1.839 37.164 39.000 0.006 0.000 0.999 176 F HN -0.042 nan 8.300 nan 0.000 0.475 177 N N 0.509 119.330 118.700 0.202 0.000 2.104 177 N HA -0.192 4.546 4.740 -0.003 0.000 0.190 177 N C 1.870 177.290 175.510 -0.149 0.000 1.024 177 N CA 1.486 54.600 53.050 0.105 0.000 0.853 177 N CB -0.360 38.287 38.487 0.267 0.000 1.008 177 N HN 0.193 nan 8.380 nan 0.000 0.424 178 I N 1.115 121.552 120.570 -0.222 0.000 2.179 178 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 178 I C 2.527 178.277 176.117 -0.610 0.000 1.088 178 I CA 0.858 61.886 61.300 -0.453 0.000 1.357 178 I CB -0.366 37.332 38.000 -0.503 0.000 1.051 178 I HN 0.178 nan 8.210 nan 0.000 0.409 179 A N -0.241 122.323 122.820 -0.428 0.000 1.883 179 A HA -0.281 4.037 4.320 -0.003 0.000 0.217 179 A C 2.493 179.978 177.584 -0.165 0.000 1.186 179 A CA 2.420 54.266 52.037 -0.319 0.000 0.624 179 A CB -0.973 18.034 19.000 0.010 0.000 0.822 179 A HN 0.413 nan 8.150 nan 0.000 0.444 180 S N -1.816 113.784 115.700 -0.167 0.000 2.356 180 S HA -0.181 4.287 4.470 -0.003 0.000 0.223 180 S C 1.928 176.261 174.600 -0.445 0.000 1.032 180 S CA 1.748 59.813 58.200 -0.225 0.000 1.005 180 S CB -0.509 62.593 63.200 -0.163 0.000 0.867 180 S HN 0.613 nan 8.310 nan 0.000 0.449 181 Y N 1.355 121.306 120.300 -0.582 0.000 2.337 181 Y HA 0.214 4.762 4.550 -0.003 0.000 0.293 181 Y C 2.653 178.085 175.900 -0.780 0.000 1.123 181 Y CA 0.648 58.282 58.100 -0.778 0.000 1.201 181 Y CB -0.619 37.161 38.460 -1.133 0.000 1.011 181 Y HN 0.369 nan 8.280 nan 0.000 0.545 182 A N -0.088 122.268 122.820 -0.773 0.000 1.883 182 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 182 A C 2.131 179.645 177.584 -0.117 0.000 1.186 182 A CA 1.748 53.502 52.037 -0.470 0.000 0.624 182 A CB -1.024 17.575 19.000 -0.668 0.000 0.822 182 A HN 0.411 nan 8.150 nan 0.000 0.444 183 L N -0.852 120.362 121.223 -0.016 0.000 2.056 183 L HA -0.091 4.248 4.340 -0.003 0.000 0.207 183 L C 2.236 179.061 176.870 -0.075 0.000 1.078 183 L CA 1.932 56.807 54.840 0.059 0.000 0.749 183 L CB -0.707 41.314 42.059 -0.064 0.000 0.901 183 L HN 0.353 nan 8.230 nan 0.000 0.433 184 L N -0.868 120.271 121.223 -0.140 0.000 2.042 184 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 184 L C 2.339 179.236 176.870 0.044 0.000 1.076 184 L CA 2.478 57.268 54.840 -0.083 0.000 0.749 184 L CB -1.175 40.792 42.059 -0.154 0.000 0.893 184 L HN 0.348 nan 8.230 nan 0.000 0.432 185 T N -0.457 114.161 114.554 0.106 0.000 2.684 185 T HA -0.244 4.104 4.350 -0.003 0.000 0.267 185 T C 1.910 176.688 174.700 0.131 0.000 1.036 185 T CA 2.169 64.413 62.100 0.241 0.000 1.148 185 T CB -0.264 68.748 68.868 0.240 0.000 0.863 185 T HN 0.327 nan 8.240 nan 0.000 0.436 186 M N 0.119 119.767 119.600 0.079 0.000 2.117 186 M HA -0.025 4.453 4.480 -0.003 0.000 0.262 186 M C 2.415 178.728 176.300 0.022 0.000 1.065 186 M CA 1.631 56.969 55.300 0.063 0.000 1.114 186 M CB -0.505 32.140 32.600 0.076 0.000 1.361 186 M HN 0.249 nan 8.290 nan 0.000 0.408 187 M N 0.025 119.597 119.600 -0.047 0.000 2.067 187 M HA -0.197 4.281 4.480 -0.003 0.000 0.260 187 M C 2.121 178.444 176.300 0.038 0.000 1.069 187 M CA 1.731 56.949 55.300 -0.137 0.000 1.117 187 M CB -0.524 31.876 32.600 -0.333 0.000 1.334 187 M HN 0.218 nan 8.290 nan 0.000 0.407 188 I N 0.159 120.725 120.570 -0.007 0.000 2.226 188 I HA -0.273 3.896 4.170 -0.003 0.000 0.245 188 I C 2.745 178.836 176.117 -0.042 0.000 1.100 188 I CA 1.238 62.499 61.300 -0.066 0.000 1.374 188 I CB -0.664 37.206 38.000 -0.216 0.000 1.057 188 I HN 0.285 nan 8.210 nan 0.000 0.413 189 A N 0.254 123.076 122.820 0.003 0.000 1.908 189 A HA -0.316 4.003 4.320 -0.003 0.000 0.218 189 A C 2.328 179.932 177.584 0.034 0.000 1.181 189 A CA 2.117 54.165 52.037 0.018 0.000 0.627 189 A CB -0.808 18.226 19.000 0.056 0.000 0.818 189 A HN 0.547 nan 8.150 nan 0.000 0.445 190 Q N 0.088 119.930 119.800 0.070 0.000 2.061 190 Q HA -0.152 4.186 4.340 -0.003 0.000 0.204 190 Q C 1.887 177.940 176.000 0.089 0.000 0.984 190 Q CA 2.683 58.544 55.803 0.097 0.000 0.846 190 Q CB -0.356 28.482 28.738 0.166 0.000 0.902 190 Q HN 0.709 nan 8.270 nan 0.000 0.421 191 V N -1.526 118.449 119.914 0.102 0.000 3.217 191 V HA -0.003 4.115 4.120 -0.003 0.000 0.264 191 V C 1.688 177.838 176.094 0.093 0.000 1.135 191 V CA 1.444 63.788 62.300 0.075 0.000 1.142 191 V CB -0.606 31.252 31.823 0.059 0.000 0.754 191 V HN 0.515 nan 8.190 nan 0.000 0.484 192 T N -3.433 111.141 114.554 0.033 0.000 3.105 192 T HA 0.472 4.820 4.350 -0.003 0.000 0.253 192 T C 1.554 176.272 174.700 0.030 0.000 1.047 192 T CA 0.600 62.689 62.100 -0.019 0.000 0.944 192 T CB 0.214 68.904 68.868 -0.297 0.000 1.016 192 T HN 1.529 nan 8.240 nan 0.000 0.544 193 G N 1.245 110.074 108.800 0.049 0.000 2.143 193 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.248 193 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.248 193 G C -0.176 174.737 174.900 0.022 0.000 0.991 193 G CA 0.279 45.404 45.100 0.042 0.000 0.689 193 G HN 0.635 nan 8.290 nan 0.000 0.522 194 L N -0.920 120.311 121.223 0.013 0.000 2.313 194 L HA 0.650 4.988 4.340 -0.003 0.000 0.268 194 L C 0.721 177.610 176.870 0.032 0.000 1.010 194 L CA -1.205 53.643 54.840 0.014 0.000 0.814 194 L CB 1.399 43.458 42.059 0.000 0.000 1.304 194 L HN -0.023 nan 8.230 nan 0.000 0.441 195 K N 1.058 121.480 120.400 0.038 0.000 2.098 195 K HA 0.377 4.696 4.320 -0.003 0.000 0.257 195 K C -2.444 174.195 176.600 0.066 0.000 0.999 195 K CA -1.591 54.725 56.287 0.048 0.000 0.924 195 K CB 0.759 33.285 32.500 0.044 0.000 1.028 195 K HN 0.218 nan 8.250 nan 0.000 0.466 196 P HA 0.029 nan 4.420 nan 0.000 0.276 196 P C -0.327 177.036 177.300 0.105 0.000 1.235 196 P CA -0.078 63.081 63.100 0.098 0.000 0.772 196 P CB 1.187 32.943 31.700 0.093 0.000 0.871 197 G N 2.637 111.518 108.800 0.134 0.000 3.411 197 G HA2 0.223 4.181 3.960 -0.003 0.000 0.186 197 G HA3 0.223 4.181 3.960 -0.003 0.000 0.186 197 G C -0.584 174.398 174.900 0.137 0.000 1.766 197 G CA -0.193 44.987 45.100 0.133 0.000 0.971 197 G HN 0.458 nan 8.290 nan 0.000 0.590 198 E N -0.911 119.374 120.200 0.141 0.000 2.221 198 E HA 0.466 4.814 4.350 -0.003 0.000 0.268 198 E C -1.747 174.975 176.600 0.204 0.000 0.933 198 E CA -0.700 55.783 56.400 0.139 0.000 0.809 198 E CB 2.649 32.381 29.700 0.053 0.000 1.190 198 E HN 0.179 nan 8.360 nan 0.000 0.406 199 F N 2.789 122.796 119.950 0.095 0.000 2.415 199 F HA 0.457 4.982 4.527 -0.003 0.000 0.348 199 F C -1.202 174.676 175.800 0.130 0.000 1.119 199 F CA -0.936 57.115 58.000 0.084 0.000 1.069 199 F CB 0.406 39.438 39.000 0.053 0.000 1.124 199 F HN 0.255 nan 8.300 nan 0.000 0.472 200 I N 6.250 126.397 120.570 -0.704 0.000 2.378 200 I HA 0.257 4.425 4.170 -0.003 0.000 0.291 200 I C -0.620 174.958 176.117 -0.899 0.000 0.992 200 I CA -0.295 60.638 61.300 -0.611 0.000 1.154 200 I CB 1.369 39.170 38.000 -0.332 0.000 1.315 200 I HN 0.591 nan 8.210 nan 0.000 0.448 201 H N 4.810 123.447 119.070 -0.723 0.000 2.595 201 H HA 0.476 5.030 4.556 -0.003 0.000 0.313 201 H C -0.983 174.210 175.328 -0.225 0.000 1.023 201 H CA -0.533 55.219 56.048 -0.492 0.000 1.218 201 H CB 0.919 30.601 29.762 -0.134 0.000 1.403 201 H HN 0.547 nan 8.280 nan 0.000 0.477 202 T N 6.645 121.143 114.554 -0.095 0.000 2.794 202 T HA 0.330 4.678 4.350 -0.003 0.000 0.280 202 T C -0.128 174.355 174.700 -0.363 0.000 0.987 202 T CA -0.653 61.328 62.100 -0.199 0.000 0.993 202 T CB 0.754 69.554 68.868 -0.115 0.000 0.939 202 T HN 0.409 nan 8.240 nan 0.000 0.449 203 L N 2.094 123.108 121.223 -0.349 0.000 2.334 203 L HA 0.650 4.988 4.340 -0.003 0.000 0.276 203 L C 1.288 177.929 176.870 -0.382 0.000 1.014 203 L CA -0.966 53.657 54.840 -0.361 0.000 0.815 203 L CB 1.560 43.484 42.059 -0.224 0.000 1.268 203 L HN 0.786 nan 8.230 nan 0.000 0.428 204 G N 0.347 108.940 108.800 -0.345 0.000 2.672 204 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.200 204 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.200 204 G C -0.056 174.947 174.900 0.172 0.000 1.819 204 G CA 0.009 45.023 45.100 -0.143 0.000 0.902 204 G HN 0.628 nan 8.290 nan 0.000 0.512 205 D N 1.860 122.486 120.400 0.376 0.000 2.383 205 D HA 0.426 5.064 4.640 -0.003 0.000 0.245 205 D C -0.141 176.335 176.300 0.294 0.000 1.263 205 D CA -0.193 54.039 54.000 0.388 0.000 0.936 205 D CB 0.473 41.459 40.800 0.310 0.000 1.053 205 D HN 0.262 nan 8.370 nan 0.000 0.507 206 A N 5.852 128.781 122.820 0.182 0.000 2.260 206 A HA 0.419 4.738 4.320 -0.003 0.000 0.312 206 A C -0.211 177.404 177.584 0.051 0.000 1.321 206 A CA -0.650 51.400 52.037 0.022 0.000 0.928 206 A CB 0.322 19.293 19.000 -0.048 0.000 1.158 206 A HN 0.712 nan 8.150 nan 0.000 0.542 207 H N 0.912 119.991 119.070 0.015 0.000 2.797 207 H HA 0.756 5.310 4.556 -0.003 0.000 0.372 207 H C -1.597 173.735 175.328 0.008 0.000 1.168 207 H CA -1.185 54.847 56.048 -0.026 0.000 1.163 207 H CB 1.837 31.527 29.762 -0.119 0.000 1.778 207 H HN 0.529 nan 8.280 nan 0.000 0.551 208 I N 2.020 122.668 120.570 0.130 0.000 2.533 208 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 208 I C -1.241 174.958 176.117 0.137 0.000 1.056 208 I CA -0.944 60.481 61.300 0.208 0.000 1.057 208 I CB 1.501 39.664 38.000 0.271 0.000 1.240 208 I HN 0.474 nan 8.210 nan 0.000 0.423 209 Y N 4.800 125.209 120.300 0.181 0.000 2.346 209 Y HA 0.056 4.604 4.550 -0.003 0.000 0.330 209 Y C 1.899 177.489 175.900 -0.517 0.000 1.178 209 Y CA 0.609 58.648 58.100 -0.102 0.000 1.331 209 Y CB 1.315 39.687 38.460 -0.147 0.000 1.253 209 Y HN 0.704 nan 8.280 nan 0.000 0.529 210 S N 0.718 116.016 115.700 -0.670 0.000 2.419 210 S HA -0.250 4.218 4.470 -0.003 0.000 0.235 210 S C 1.366 175.408 174.600 -0.929 0.000 1.019 210 S CA 1.452 58.722 58.200 -1.551 0.000 0.982 210 S CB -0.474 62.214 63.200 -0.852 0.000 0.789 210 S HN 0.873 nan 8.310 nan 0.000 0.490 211 N N 1.197 119.575 118.700 -0.537 0.000 2.571 211 N HA -0.122 4.616 4.740 -0.003 0.000 0.189 211 N C 0.814 176.134 175.510 -0.316 0.000 1.154 211 N CA 1.060 53.873 53.050 -0.394 0.000 0.907 211 N CB -0.747 37.522 38.487 -0.363 0.000 0.977 211 N HN 0.747 nan 8.380 nan 0.000 0.449 212 H N -1.867 117.052 119.070 -0.251 0.000 2.827 212 H HA 0.233 4.787 4.556 -0.003 0.000 0.269 212 H C 0.718 175.876 175.328 -0.282 0.000 1.031 212 H CA -0.604 55.239 56.048 -0.342 0.000 1.202 212 H CB 0.252 29.794 29.762 -0.367 0.000 1.511 212 H HN -0.059 nan 8.280 nan 0.000 0.517 213 F N 1.847 121.738 119.950 -0.099 0.000 2.063 213 F HA -0.253 4.272 4.527 -0.003 0.000 0.298 213 F C 2.514 178.237 175.800 -0.128 0.000 1.109 213 F CA 1.820 59.756 58.000 -0.107 0.000 1.212 213 F CB -0.672 38.288 39.000 -0.067 0.000 0.973 213 F HN 0.231 nan 8.300 nan 0.000 0.480 214 E N 0.088 120.357 120.200 0.115 0.000 2.072 214 E HA -0.171 4.177 4.350 -0.003 0.000 0.190 214 E C 2.103 178.699 176.600 -0.006 0.000 0.982 214 E CA 1.232 57.659 56.400 0.044 0.000 0.803 214 E CB -0.290 29.437 29.700 0.045 0.000 0.755 214 E HN 0.470 nan 8.360 nan 0.000 0.453 215 Q N -0.347 119.413 119.800 -0.067 0.000 2.124 215 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 215 Q C 2.154 178.119 176.000 -0.059 0.000 0.977 215 Q CA 1.484 57.252 55.803 -0.059 0.000 0.850 215 Q CB -0.213 28.477 28.738 -0.080 0.000 0.901 215 Q HN 0.372 nan 8.270 nan 0.000 0.429 216 A N 1.151 123.821 122.820 -0.250 0.000 1.873 216 A HA -0.176 4.142 4.320 -0.003 0.000 0.215 216 A C 2.006 179.603 177.584 0.022 0.000 1.186 216 A CA 1.007 53.015 52.037 -0.049 0.000 0.616 216 A CB -0.301 18.642 19.000 -0.095 0.000 0.823 216 A HN 0.123 nan 8.150 nan 0.000 0.442 217 R N -0.147 120.348 120.500 -0.009 0.000 2.096 217 R HA -0.134 4.204 4.340 -0.003 0.000 0.240 217 R C 2.082 178.393 176.300 0.019 0.000 1.139 217 R CA 1.476 57.572 56.100 -0.006 0.000 0.952 217 R CB -1.191 29.101 30.300 -0.014 0.000 0.854 217 R HN 0.594 nan 8.270 nan 0.000 0.436 218 L N 0.799 122.043 121.223 0.035 0.000 2.083 218 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 218 L C 2.615 179.528 176.870 0.071 0.000 1.083 218 L CA 1.338 56.209 54.840 0.051 0.000 0.752 218 L CB -0.495 41.599 42.059 0.059 0.000 0.899 218 L HN 0.309 nan 8.230 nan 0.000 0.433 219 Q N -0.055 119.808 119.800 0.105 0.000 2.224 219 Q HA -0.150 4.188 4.340 -0.003 0.000 0.203 219 Q C 2.337 178.387 176.000 0.083 0.000 0.970 219 Q CA 1.007 56.885 55.803 0.126 0.000 0.865 219 Q CB -0.009 28.857 28.738 0.212 0.000 0.922 219 Q HN 0.574 nan 8.270 nan 0.000 0.445 220 L N 0.262 121.517 121.223 0.052 0.000 2.265 220 L HA -0.164 4.174 4.340 -0.003 0.000 0.215 220 L C 2.584 179.472 176.870 0.031 0.000 1.117 220 L CA 1.503 56.360 54.840 0.028 0.000 0.782 220 L CB -0.805 41.257 42.059 0.004 0.000 0.914 220 L HN 0.357 nan 8.230 nan 0.000 0.441 221 T N -2.748 111.827 114.554 0.035 0.000 2.978 221 T HA 0.023 4.371 4.350 -0.003 0.000 0.262 221 T C 1.434 176.156 174.700 0.036 0.000 1.063 221 T CA 0.375 62.494 62.100 0.031 0.000 1.140 221 T CB -0.396 68.490 68.868 0.029 0.000 0.886 221 T HN 0.281 nan 8.240 nan 0.000 0.470 222 R N 2.546 123.073 120.500 0.046 0.000 2.537 222 R HA 0.380 4.718 4.340 -0.003 0.000 0.281 222 R C 0.783 177.109 176.300 0.043 0.000 0.988 222 R CA 0.467 56.595 56.100 0.046 0.000 1.077 222 R CB -1.471 28.863 30.300 0.057 0.000 0.932 222 R HN 0.721 nan 8.270 nan 0.000 0.409 223 T N 1.974 116.550 114.554 0.036 0.000 2.799 223 T HA 0.418 4.766 4.350 -0.003 0.000 0.296 223 T C -1.657 173.065 174.700 0.037 0.000 0.947 223 T CA -1.203 60.917 62.100 0.033 0.000 1.141 223 T CB 0.924 69.808 68.868 0.027 0.000 0.891 223 T HN 0.655 nan 8.240 nan 0.000 0.533 224 P HA 0.438 nan 4.420 nan 0.000 0.276 224 P C -0.311 177.013 177.300 0.039 0.000 1.235 224 P CA -0.415 62.713 63.100 0.047 0.000 0.772 224 P CB 0.432 32.165 31.700 0.055 0.000 0.871 225 K N 1.122 121.544 120.400 0.037 0.000 2.123 225 K HA 0.661 4.979 4.320 -0.003 0.000 0.248 225 K C 0.428 177.048 176.600 0.034 0.000 0.969 225 K CA -0.379 55.927 56.287 0.031 0.000 0.882 225 K CB -0.060 32.456 32.500 0.026 0.000 1.080 225 K HN 0.734 nan 8.250 nan 0.000 0.441 226 K N 1.763 122.182 120.400 0.032 0.000 2.530 226 K HA 0.294 4.612 4.320 -0.003 0.000 0.280 226 K C 0.436 177.058 176.600 0.036 0.000 1.004 226 K CA 0.189 56.496 56.287 0.034 0.000 1.071 226 K CB -0.921 31.597 32.500 0.031 0.000 0.876 226 K HN 0.568 nan 8.250 nan 0.000 0.487 227 L N 4.104 125.352 121.223 0.041 0.000 2.456 227 L HA 0.200 4.538 4.340 -0.003 0.000 0.272 227 L C -1.281 175.619 176.870 0.050 0.000 1.189 227 L CA -1.622 53.246 54.840 0.046 0.000 0.846 227 L CB 0.803 42.892 42.059 0.051 0.000 1.111 227 L HN 0.726 nan 8.230 nan 0.000 0.475 228 P HA 0.106 nan 4.420 nan 0.000 0.273 228 P C -0.855 176.474 177.300 0.050 0.000 1.250 228 P CA -0.343 62.789 63.100 0.054 0.000 0.793 228 P CB 0.989 32.722 31.700 0.054 0.000 1.011 229 V N 2.040 121.947 119.914 -0.013 0.000 2.427 229 V HA 0.259 4.377 4.120 -0.003 0.000 0.286 229 V C 0.495 176.444 176.094 -0.241 0.000 1.034 229 V CA -0.587 61.629 62.300 -0.139 0.000 0.893 229 V CB 1.112 32.766 31.823 -0.282 0.000 0.982 229 V HN 0.540 nan 8.190 nan 0.000 0.452 230 M N 5.934 125.396 119.600 -0.230 0.000 2.077 230 M HA 0.362 4.840 4.480 -0.003 0.000 0.348 230 M C -0.413 175.712 176.300 -0.292 0.000 1.252 230 M CA 0.216 55.333 55.300 -0.307 0.000 1.096 230 M CB -0.081 32.225 32.600 -0.491 0.000 1.568 230 M HN 0.609 nan 8.290 nan 0.000 0.456 231 H N 6.496 125.514 119.070 -0.086 0.000 2.562 231 H HA 0.427 4.981 4.556 -0.003 0.000 0.314 231 H C -0.702 174.564 175.328 -0.104 0.000 1.079 231 H CA -0.058 55.948 56.048 -0.071 0.000 1.349 231 H CB 0.776 30.498 29.762 -0.066 0.000 1.432 231 H HN 0.671 nan 8.280 nan 0.000 0.479 232 I N 2.817 123.383 120.570 -0.007 0.000 2.433 232 I HA 0.004 4.172 4.170 -0.003 0.000 0.292 232 I C 0.560 176.627 176.117 -0.083 0.000 1.001 232 I CA -0.983 60.234 61.300 -0.139 0.000 1.119 232 I CB 1.516 39.449 38.000 -0.112 0.000 1.289 232 I HN 0.488 nan 8.210 nan 0.000 0.438 233 N N 9.211 127.821 118.700 -0.151 0.000 2.256 233 N HA -0.045 4.693 4.740 -0.003 0.000 0.277 233 N C -1.532 173.960 175.510 -0.029 0.000 1.362 233 N CA -0.973 52.025 53.050 -0.087 0.000 0.861 233 N CB 0.664 39.078 38.487 -0.122 0.000 1.136 233 N HN 0.353 nan 8.380 nan 0.000 0.492 234 P HA -0.009 nan 4.420 nan 0.000 0.237 234 P C -0.098 177.184 177.300 -0.031 0.000 1.178 234 P CA 0.605 63.703 63.100 -0.004 0.000 0.766 234 P CB 0.455 32.156 31.700 0.001 0.000 0.876 235 D N -0.338 120.027 120.400 -0.058 0.000 2.347 235 D HA 0.005 4.643 4.640 -0.003 0.000 0.213 235 D C 0.609 176.833 176.300 -0.126 0.000 0.985 235 D CA 0.383 54.338 54.000 -0.075 0.000 0.879 235 D CB 0.002 40.761 40.800 -0.068 0.000 0.919 235 D HN 0.061 nan 8.370 nan 0.000 0.526 236 V N 1.003 120.800 119.914 -0.195 0.000 2.488 236 V HA 0.366 4.484 4.120 -0.003 0.000 0.277 236 V C 1.251 177.154 176.094 -0.318 0.000 1.046 236 V CA 0.364 62.431 62.300 -0.389 0.000 0.986 236 V CB 1.062 32.360 31.823 -0.875 0.000 0.989 236 V HN 0.139 nan 8.190 nan 0.000 0.475 237 K N 2.612 122.858 120.400 -0.258 0.000 2.438 237 K HA 0.273 4.591 4.320 -0.003 0.000 0.206 237 K C 0.198 176.717 176.600 -0.135 0.000 1.081 237 K CA 0.374 56.575 56.287 -0.143 0.000 1.053 237 K CB 0.449 32.896 32.500 -0.089 0.000 0.908 237 K HN 0.744 nan 8.250 nan 0.000 0.556 238 D N -0.259 120.010 120.400 -0.218 0.000 2.593 238 D HA 0.240 4.879 4.640 -0.003 0.000 0.251 238 D C 0.822 176.981 176.300 -0.236 0.000 1.140 238 D CA -0.806 53.104 54.000 -0.150 0.000 0.855 238 D CB 1.712 42.476 40.800 -0.060 0.000 1.267 238 D HN -0.097 nan 8.370 nan 0.000 0.532 239 L N 3.794 124.874 121.223 -0.237 0.000 2.081 239 L HA -0.042 4.297 4.340 -0.003 0.000 0.212 239 L C 1.157 177.955 176.870 -0.120 0.000 1.080 239 L CA 1.846 56.579 54.840 -0.179 0.000 0.754 239 L CB -0.581 41.175 42.059 -0.505 0.000 0.893 239 L HN 0.477 nan 8.230 nan 0.000 0.433 240 F N -1.062 118.964 119.950 0.128 0.000 2.797 240 F HA 0.256 4.781 4.527 -0.003 0.000 0.302 240 F C 2.095 177.938 175.800 0.072 0.000 1.130 240 F CA 0.460 58.530 58.000 0.117 0.000 1.387 240 F CB -1.035 38.013 39.000 0.080 0.000 1.107 240 F HN 0.138 nan 8.300 nan 0.000 0.577 241 A N -0.933 121.939 122.820 0.086 0.000 2.308 241 A HA 0.208 4.526 4.320 -0.003 0.000 0.217 241 A C 0.406 177.965 177.584 -0.042 0.000 1.216 241 A CA -0.262 51.771 52.037 -0.007 0.000 0.864 241 A CB -0.756 18.179 19.000 -0.109 0.000 0.902 241 A HN 0.083 nan 8.150 nan 0.000 0.499 242 F N 0.911 120.919 119.950 0.097 0.000 2.572 242 F HA 0.432 4.957 4.527 -0.003 0.000 0.370 242 F C 1.158 177.073 175.800 0.192 0.000 1.103 242 F CA 1.001 59.070 58.000 0.116 0.000 1.286 242 F CB 0.490 39.626 39.000 0.226 0.000 1.105 242 F HN 0.375 nan 8.300 nan 0.000 0.583 243 R N 2.716 123.451 120.500 0.390 0.000 2.854 243 R HA 0.474 4.812 4.340 -0.003 0.000 0.271 243 R C 0.333 176.905 176.300 0.452 0.000 0.994 243 R CA -0.595 55.733 56.100 0.381 0.000 0.945 243 R CB -0.191 30.268 30.300 0.266 0.000 1.194 243 R HN 0.698 nan 8.270 nan 0.000 0.476 244 F N 1.772 121.913 119.950 0.317 0.000 2.115 244 F HA -0.249 4.277 4.527 -0.003 0.000 0.300 244 F C 2.262 178.205 175.800 0.239 0.000 1.092 244 F CA 2.843 60.974 58.000 0.218 0.000 1.245 244 F CB 0.370 39.391 39.000 0.035 0.000 0.995 244 F HN 0.799 nan 8.300 nan 0.000 0.481 245 E N -0.678 119.616 120.200 0.156 0.000 2.409 245 E HA -0.199 4.149 4.350 -0.003 0.000 0.198 245 E C 0.915 177.455 176.600 -0.100 0.000 1.024 245 E CA 1.192 57.598 56.400 0.010 0.000 0.861 245 E CB -0.804 28.965 29.700 0.115 0.000 0.788 245 E HN 0.470 nan 8.360 nan 0.000 0.521 246 D N 0.032 120.347 120.400 -0.143 0.000 2.349 246 D HA 0.084 4.723 4.640 -0.003 0.000 0.224 246 D C -0.508 175.391 176.300 -0.669 0.000 1.029 246 D CA 0.350 54.128 54.000 -0.371 0.000 0.879 246 D CB -0.126 40.444 40.800 -0.382 0.000 0.906 246 D HN 0.133 nan 8.370 nan 0.000 0.528 247 F N 0.125 119.934 119.950 -0.235 0.000 2.520 247 F HA 0.442 4.967 4.527 -0.003 0.000 0.322 247 F C 0.481 176.106 175.800 -0.293 0.000 1.103 247 F CA -1.078 56.751 58.000 -0.284 0.000 0.926 247 F CB 2.043 40.809 39.000 -0.392 0.000 1.154 247 F HN -0.459 nan 8.300 nan 0.000 0.453 248 R N 3.330 123.809 120.500 -0.034 0.000 2.512 248 R HA 0.519 4.857 4.340 -0.003 0.000 0.291 248 R C -2.213 174.089 176.300 0.003 0.000 1.097 248 R CA -0.844 55.233 56.100 -0.040 0.000 0.940 248 R CB 1.438 31.717 30.300 -0.035 0.000 1.198 248 R HN 0.730 nan 8.270 nan 0.000 0.429 249 L N 4.405 125.593 121.223 -0.059 0.000 2.260 249 L HA 0.421 4.759 4.340 -0.003 0.000 0.289 249 L C -0.962 175.922 176.870 0.024 0.000 1.057 249 L CA 0.332 55.134 54.840 -0.063 0.000 0.811 249 L CB 0.970 42.941 42.059 -0.146 0.000 1.184 249 L HN 0.607 nan 8.230 nan 0.000 0.429 250 D N 2.889 123.350 120.400 0.103 0.000 2.414 250 D HA 0.835 5.473 4.640 -0.003 0.000 0.241 250 D C 0.050 176.400 176.300 0.083 0.000 1.008 250 D CA 0.640 54.704 54.000 0.105 0.000 1.001 250 D CB 1.908 42.810 40.800 0.169 0.000 1.277 250 D HN 0.815 nan 8.370 nan 0.000 0.538 251 G N 0.000 108.838 108.800 0.063 0.000 5.446 251 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 251 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 251 G CA 0.000 45.132 45.100 0.053 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925