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 2br9_1_A DATA FIRST_RESID 3 DATA SEQUENCE DREDLVYQAK LAEQAERYDE MVESMKKVAG MDVELTVEER NLLSVAYKNV DATA SEQUENCE IGARRASWRI ISSIEQKEEN KGGEDKLKMI REYRQMVETE LKLICCDILD DATA SEQUENCE VLDKHLIPAA NTGESKVFYY KMKGDYHRYL AEFATGNDRK EAAENSLVAY DATA SEQUENCE KAASDIAMTE LPPTHPIRLG LALNFSVFYY EILNSPDRAC RLAKAAFDDA DATA SEQUENCE IAELDTLSEE SYKDSTLIMQ LLRDNLTLWT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.304 176.300 0.006 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 4 R N 1.121 121.623 120.500 0.003 0.000 2.113 4 R HA -0.189 4.147 4.340 -0.007 0.000 0.244 4 R C 1.531 177.843 176.300 0.019 0.000 1.142 4 R CA 2.366 58.470 56.100 0.007 0.000 0.953 4 R CB -0.130 30.171 30.300 0.003 0.000 0.860 4 R HN 0.128 nan 8.270 nan 0.000 0.438 5 E N 0.292 120.502 120.200 0.017 0.000 2.106 5 E HA -0.146 4.200 4.350 -0.007 0.000 0.192 5 E C 1.594 178.226 176.600 0.054 0.000 0.984 5 E CA 1.446 57.862 56.400 0.028 0.000 0.806 5 E CB -0.433 29.270 29.700 0.005 0.000 0.750 5 E HN 0.540 nan 8.360 nan 0.000 0.458 6 D N 0.250 120.673 120.400 0.040 0.000 2.117 6 D HA -0.055 4.581 4.640 -0.007 0.000 0.197 6 D C 2.023 178.378 176.300 0.091 0.000 0.987 6 D CA 0.843 54.882 54.000 0.065 0.000 0.829 6 D CB -0.310 40.510 40.800 0.033 0.000 0.961 6 D HN 0.232 nan 8.370 nan 0.000 0.460 7 L N 0.042 121.297 121.223 0.053 0.000 2.046 7 L HA -0.135 4.201 4.340 -0.007 0.000 0.208 7 L C 2.483 179.381 176.870 0.048 0.000 1.077 7 L CA 0.528 55.392 54.840 0.040 0.000 0.747 7 L CB -0.291 41.779 42.059 0.018 0.000 0.896 7 L HN -0.043 nan 8.230 nan 0.000 0.432 8 V N -1.040 118.910 119.914 0.061 0.000 2.343 8 V HA -0.346 3.770 4.120 -0.007 0.000 0.247 8 V C 2.190 178.335 176.094 0.085 0.000 1.051 8 V CA 1.902 64.239 62.300 0.062 0.000 1.036 8 V CB -0.627 31.233 31.823 0.062 0.000 0.654 8 V HN 0.404 nan 8.190 nan 0.000 0.451 9 Y N 0.829 121.126 120.300 -0.006 0.000 2.145 9 Y HA -0.307 4.240 4.550 -0.006 0.000 0.286 9 Y C 2.745 178.638 175.900 -0.012 0.000 1.145 9 Y CA 2.080 60.176 58.100 -0.008 0.000 1.148 9 Y CB -0.109 38.346 38.460 -0.009 0.000 0.981 9 Y HN 0.283 nan 8.280 nan 0.000 0.507 10 Q N -0.167 119.657 119.800 0.039 0.000 2.135 10 Q HA -0.241 4.095 4.340 -0.007 0.000 0.204 10 Q C 2.484 178.421 176.000 -0.106 0.000 0.981 10 Q CA 1.521 57.289 55.803 -0.059 0.000 0.856 10 Q CB -0.380 28.361 28.738 0.005 0.000 0.902 10 Q HN 0.629 nan 8.270 nan 0.000 0.425 11 A N 1.350 124.131 122.820 -0.065 0.000 1.902 11 A HA -0.214 4.102 4.320 -0.007 0.000 0.217 11 A C 1.902 179.429 177.584 -0.094 0.000 1.181 11 A CA 1.509 53.511 52.037 -0.059 0.000 0.623 11 A CB -0.283 18.709 19.000 -0.014 0.000 0.818 11 A HN 0.178 nan 8.150 nan 0.000 0.443 12 K N -0.462 119.861 120.400 -0.129 0.000 2.148 12 K HA 0.022 4.338 4.320 -0.007 0.000 0.204 12 K C 1.837 178.298 176.600 -0.231 0.000 1.050 12 K CA 1.095 57.288 56.287 -0.156 0.000 0.942 12 K CB -0.300 32.103 32.500 -0.162 0.000 0.724 12 K HN 0.462 nan 8.250 nan 0.000 0.446 13 L N 0.256 121.277 121.223 -0.337 0.000 2.027 13 L HA -0.148 4.188 4.340 -0.007 0.000 0.206 13 L C 2.571 179.317 176.870 -0.207 0.000 1.074 13 L CA 1.065 55.722 54.840 -0.306 0.000 0.745 13 L CB -0.570 41.291 42.059 -0.330 0.000 0.898 13 L HN 0.195 nan 8.230 nan 0.000 0.433 14 A N -0.272 122.435 122.820 -0.187 0.000 1.933 14 A HA -0.267 4.049 4.320 -0.007 0.000 0.218 14 A C 2.252 179.680 177.584 -0.261 0.000 1.175 14 A CA 1.912 53.834 52.037 -0.192 0.000 0.628 14 A CB -0.503 18.404 19.000 -0.154 0.000 0.814 14 A HN 0.487 nan 8.150 nan 0.000 0.444 15 E N -0.757 119.322 120.200 -0.202 0.000 2.047 15 E HA -0.229 4.117 4.350 -0.007 0.000 0.191 15 E C 2.108 178.596 176.600 -0.186 0.000 0.987 15 E CA 1.144 57.432 56.400 -0.187 0.000 0.799 15 E CB -0.133 29.551 29.700 -0.027 0.000 0.752 15 E HN 0.551 nan 8.360 nan 0.000 0.449 16 Q N -0.123 119.592 119.800 -0.142 0.000 2.096 16 Q HA -0.154 4.182 4.340 -0.007 0.000 0.204 16 Q C 1.984 177.908 176.000 -0.127 0.000 0.982 16 Q CA 1.554 57.291 55.803 -0.111 0.000 0.850 16 Q CB -0.363 28.311 28.738 -0.107 0.000 0.901 16 Q HN 0.353 nan 8.270 nan 0.000 0.422 17 A N 0.290 123.010 122.820 -0.167 0.000 2.206 17 A HA -0.045 4.271 4.320 -0.007 0.000 0.211 17 A C 0.327 177.783 177.584 -0.213 0.000 1.158 17 A CA 0.445 52.387 52.037 -0.159 0.000 0.761 17 A CB -0.122 18.791 19.000 -0.144 0.000 0.801 17 A HN 0.465 nan 8.150 nan 0.000 0.473 18 E N -1.262 118.724 120.200 -0.356 0.000 2.389 18 E HA -0.204 4.143 4.350 -0.007 0.000 0.243 18 E C -0.369 175.881 176.600 -0.583 0.000 1.154 18 E CA 0.385 56.424 56.400 -0.601 0.000 0.723 18 E CB -1.265 28.314 29.700 -0.201 0.000 1.261 18 E HN 0.663 nan 8.360 nan 0.000 0.390 19 R N 0.598 120.779 120.500 -0.532 0.000 2.937 19 R HA 0.171 4.507 4.340 -0.007 0.000 0.264 19 R C 0.156 176.280 176.300 -0.294 0.000 1.334 19 R CA -0.281 55.634 56.100 -0.310 0.000 1.516 19 R CB 0.189 30.379 30.300 -0.183 0.000 1.187 19 R HN 0.192 nan 8.270 nan 0.000 0.609 20 Y N -0.075 120.195 120.300 -0.050 0.000 2.421 20 Y HA -0.169 4.377 4.550 -0.007 0.000 0.292 20 Y C 1.612 177.450 175.900 -0.102 0.000 1.136 20 Y CA 0.800 58.860 58.100 -0.067 0.000 1.255 20 Y CB 0.065 38.494 38.460 -0.051 0.000 0.991 20 Y HN 0.351 nan 8.280 nan 0.000 0.552 21 D N 0.315 120.732 120.400 0.028 0.000 2.097 21 D HA -0.160 4.477 4.640 -0.007 0.000 0.195 21 D C 1.850 178.112 176.300 -0.063 0.000 0.989 21 D CA 1.471 55.451 54.000 -0.034 0.000 0.827 21 D CB -0.139 40.647 40.800 -0.024 0.000 0.966 21 D HN 0.423 nan 8.370 nan 0.000 0.456 22 E N -0.222 119.940 120.200 -0.063 0.000 2.106 22 E HA -0.086 4.260 4.350 -0.007 0.000 0.192 22 E C 2.057 178.615 176.600 -0.070 0.000 0.984 22 E CA 0.325 56.685 56.400 -0.067 0.000 0.806 22 E CB -0.043 29.613 29.700 -0.073 0.000 0.750 22 E HN 0.207 nan 8.360 nan 0.000 0.458 23 M N 0.352 119.910 119.600 -0.071 0.000 2.080 23 M HA -0.209 4.267 4.480 -0.007 0.000 0.260 23 M C 2.096 178.357 176.300 -0.063 0.000 1.068 23 M CA 1.341 56.612 55.300 -0.048 0.000 1.109 23 M CB 0.017 32.623 32.600 0.009 0.000 1.342 23 M HN 0.054 nan 8.290 nan 0.000 0.405 24 V N 0.582 120.416 119.914 -0.133 0.000 2.332 24 V HA -0.297 3.819 4.120 -0.007 0.000 0.248 24 V C 2.017 178.025 176.094 -0.143 0.000 1.055 24 V CA 2.164 64.299 62.300 -0.274 0.000 1.038 24 V CB -0.779 30.715 31.823 -0.550 0.000 0.651 24 V HN 0.534 nan 8.190 nan 0.000 0.450 25 E N -0.102 120.040 120.200 -0.097 0.000 2.077 25 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 25 E C 2.412 178.991 176.600 -0.034 0.000 0.989 25 E CA 1.626 57.995 56.400 -0.053 0.000 0.800 25 E CB -0.197 29.477 29.700 -0.044 0.000 0.746 25 E HN 0.537 nan 8.360 nan 0.000 0.452 26 S N 0.348 116.028 115.700 -0.034 0.000 2.368 26 S HA -0.099 4.367 4.470 -0.007 0.000 0.224 26 S C 1.867 176.463 174.600 -0.007 0.000 1.029 26 S CA 0.908 59.097 58.200 -0.019 0.000 0.988 26 S CB -0.000 63.188 63.200 -0.019 0.000 0.838 26 S HN 0.193 nan 8.310 nan 0.000 0.462 27 M N 1.515 121.116 119.600 0.002 0.000 2.254 27 M HA 0.083 4.559 4.480 -0.007 0.000 0.265 27 M C 1.827 178.151 176.300 0.040 0.000 1.066 27 M CA 1.126 56.445 55.300 0.032 0.000 1.123 27 M CB -1.153 31.488 32.600 0.067 0.000 1.388 27 M HN 0.214 nan 8.290 nan 0.000 0.425 28 K N 0.494 120.919 120.400 0.043 0.000 2.074 28 K HA -0.178 4.138 4.320 -0.007 0.000 0.209 28 K C 2.009 178.585 176.600 -0.040 0.000 1.048 28 K CA 1.310 57.616 56.287 0.032 0.000 0.926 28 K CB -0.178 32.352 32.500 0.050 0.000 0.713 28 K HN 0.380 nan 8.250 nan 0.000 0.444 29 K N 0.532 120.909 120.400 -0.038 0.000 2.063 29 K HA -0.144 4.173 4.320 -0.007 0.000 0.208 29 K C 2.110 178.669 176.600 -0.068 0.000 1.048 29 K CA 1.385 57.638 56.287 -0.057 0.000 0.928 29 K CB -0.192 32.287 32.500 -0.034 0.000 0.713 29 K HN -0.035 nan 8.250 nan 0.000 0.442 30 V N 1.285 121.175 119.914 -0.041 0.000 2.358 30 V HA -0.244 3.872 4.120 -0.007 0.000 0.246 30 V C 2.367 178.424 176.094 -0.063 0.000 1.047 30 V CA 2.026 64.305 62.300 -0.034 0.000 1.035 30 V CB -0.654 31.167 31.823 -0.004 0.000 0.658 30 V HN 0.365 nan 8.190 nan 0.000 0.452 31 A N 0.575 123.351 122.820 -0.072 0.000 1.933 31 A HA -0.082 4.235 4.320 -0.007 0.000 0.218 31 A C 2.375 179.812 177.584 -0.246 0.000 1.175 31 A CA 1.739 53.712 52.037 -0.108 0.000 0.628 31 A CB -1.155 17.797 19.000 -0.080 0.000 0.814 31 A HN 0.550 nan 8.150 nan 0.000 0.444 32 G N -0.718 107.877 108.800 -0.342 0.000 2.501 32 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.220 32 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.220 32 G C 1.417 176.135 174.900 -0.302 0.000 1.114 32 G CA 1.011 45.778 45.100 -0.554 0.000 0.757 32 G HN 0.522 nan 8.290 nan 0.000 0.559 33 M N 0.256 119.761 119.600 -0.160 0.000 2.619 33 M HA 0.083 4.559 4.480 -0.007 0.000 0.251 33 M C 0.396 176.673 176.300 -0.039 0.000 1.106 33 M CA 0.459 55.713 55.300 -0.076 0.000 1.086 33 M CB 0.069 32.640 32.600 -0.048 0.000 1.465 33 M HN 0.018 nan 8.290 nan 0.000 0.506 34 D N 1.173 121.553 120.400 -0.034 0.000 2.746 34 D HA -0.100 4.536 4.640 -0.007 0.000 0.236 34 D C -0.593 175.713 176.300 0.010 0.000 1.129 34 D CA 0.761 54.775 54.000 0.023 0.000 0.691 34 D CB -1.495 39.341 40.800 0.061 0.000 1.077 34 D HN 0.389 nan 8.370 nan 0.000 0.432 35 V N -3.167 116.748 119.914 0.001 0.000 3.102 35 V HA 0.665 4.781 4.120 -0.007 0.000 0.312 35 V C 0.290 176.397 176.094 0.021 0.000 1.135 35 V CA -1.199 61.107 62.300 0.010 0.000 1.022 35 V CB 2.358 34.184 31.823 0.005 0.000 1.056 35 V HN -0.038 nan 8.190 nan 0.000 0.436 36 E N 1.705 121.925 120.200 0.034 0.000 2.415 36 E HA 0.266 4.612 4.350 -0.007 0.000 0.260 36 E C -0.541 176.088 176.600 0.049 0.000 1.016 36 E CA 0.147 56.582 56.400 0.058 0.000 0.924 36 E CB 0.290 30.019 29.700 0.048 0.000 0.961 36 E HN 0.682 nan 8.360 nan 0.000 0.459 37 L N 4.077 125.346 121.223 0.077 0.000 2.417 37 L HA 0.224 4.560 4.340 -0.007 0.000 0.268 37 L C 1.009 177.887 176.870 0.013 0.000 1.158 37 L CA -0.528 54.342 54.840 0.050 0.000 0.819 37 L CB 0.802 42.911 42.059 0.083 0.000 1.112 37 L HN 0.714 nan 8.230 nan 0.000 0.458 38 T N -1.005 113.548 114.554 -0.002 0.000 2.748 38 T HA 0.095 4.441 4.350 -0.007 0.000 0.304 38 T C 1.300 175.963 174.700 -0.061 0.000 1.041 38 T CA -0.825 61.262 62.100 -0.022 0.000 1.033 38 T CB 0.970 69.832 68.868 -0.010 0.000 0.995 38 T HN 0.276 nan 8.240 nan 0.000 0.536 39 V N 0.945 120.818 119.914 -0.069 0.000 2.343 39 V HA -0.138 3.979 4.120 -0.007 0.000 0.247 39 V C 2.841 178.882 176.094 -0.088 0.000 1.051 39 V CA 2.346 64.580 62.300 -0.110 0.000 1.036 39 V CB -1.163 30.619 31.823 -0.068 0.000 0.654 39 V HN 1.067 nan 8.190 nan 0.000 0.451 40 E N 0.312 120.487 120.200 -0.041 0.000 2.058 40 E HA -0.284 4.062 4.350 -0.007 0.000 0.194 40 E C 2.164 178.760 176.600 -0.008 0.000 0.997 40 E CA 1.855 58.247 56.400 -0.015 0.000 0.801 40 E CB -0.103 29.598 29.700 0.003 0.000 0.746 40 E HN 0.732 nan 8.360 nan 0.000 0.450 41 E N 0.045 120.240 120.200 -0.009 0.000 2.077 41 E HA -0.161 4.185 4.350 -0.007 0.000 0.193 41 E C 2.354 178.962 176.600 0.015 0.000 0.989 41 E CA 0.799 57.207 56.400 0.013 0.000 0.800 41 E CB -0.033 29.677 29.700 0.017 0.000 0.746 41 E HN 0.192 nan 8.360 nan 0.000 0.452 42 R N 0.674 121.136 120.500 -0.063 0.000 2.091 42 R HA -0.108 4.228 4.340 -0.007 0.000 0.238 42 R C 2.014 178.284 176.300 -0.049 0.000 1.136 42 R CA 1.255 57.266 56.100 -0.150 0.000 0.959 42 R CB -0.249 29.656 30.300 -0.659 0.000 0.856 42 R HN 0.171 nan 8.270 nan 0.000 0.437 43 N N 0.765 119.433 118.700 -0.053 0.000 2.188 43 N HA -0.108 4.628 4.740 -0.007 0.000 0.184 43 N C 1.902 177.492 175.510 0.133 0.000 1.018 43 N CA 0.982 54.083 53.050 0.084 0.000 0.858 43 N CB -0.175 38.341 38.487 0.048 0.000 0.989 43 N HN 0.196 nan 8.380 nan 0.000 0.426 44 L N 0.429 121.710 121.223 0.097 0.000 2.056 44 L HA -0.077 4.259 4.340 -0.007 0.000 0.207 44 L C 2.354 179.311 176.870 0.146 0.000 1.078 44 L CA 0.591 55.493 54.840 0.105 0.000 0.749 44 L CB -0.377 41.724 42.059 0.069 0.000 0.901 44 L HN 0.120 nan 8.230 nan 0.000 0.433 45 L N -1.041 120.284 121.223 0.170 0.000 2.017 45 L HA -0.252 4.085 4.340 -0.007 0.000 0.208 45 L C 2.797 179.870 176.870 0.339 0.000 1.073 45 L CA 1.667 56.654 54.840 0.245 0.000 0.745 45 L CB -0.209 41.996 42.059 0.243 0.000 0.894 45 L HN 0.197 nan 8.230 nan 0.000 0.432 46 S N -1.238 114.677 115.700 0.359 0.000 2.356 46 S HA -0.176 4.290 4.470 -0.007 0.000 0.223 46 S C 1.911 176.683 174.600 0.287 0.000 1.032 46 S CA 1.507 59.938 58.200 0.384 0.000 1.005 46 S CB -0.302 63.191 63.200 0.488 0.000 0.867 46 S HN 0.330 nan 8.310 nan 0.000 0.449 47 V N 1.997 122.041 119.914 0.217 0.000 2.343 47 V HA -0.163 3.954 4.120 -0.007 0.000 0.247 47 V C 2.763 178.915 176.094 0.096 0.000 1.051 47 V CA 1.809 64.191 62.300 0.136 0.000 1.036 47 V CB -1.257 30.642 31.823 0.126 0.000 0.654 47 V HN 0.606 nan 8.190 nan 0.000 0.451 48 A N -1.191 121.713 122.820 0.140 0.000 1.858 48 A HA -0.227 4.089 4.320 -0.007 0.000 0.216 48 A C 2.065 179.650 177.584 0.001 0.000 1.190 48 A CA 1.918 54.004 52.037 0.082 0.000 0.617 48 A CB -0.785 18.225 19.000 0.017 0.000 0.827 48 A HN 0.555 nan 8.150 nan 0.000 0.443 49 Y N -0.112 120.241 120.300 0.088 0.000 2.314 49 Y HA -0.103 4.442 4.550 -0.007 0.000 0.293 49 Y C 2.404 178.396 175.900 0.154 0.000 1.129 49 Y CA 1.735 59.894 58.100 0.099 0.000 1.201 49 Y CB -0.043 38.445 38.460 0.047 0.000 0.999 49 Y HN 0.317 nan 8.280 nan 0.000 0.541 50 K N 0.266 120.830 120.400 0.272 0.000 2.057 50 K HA -0.184 4.132 4.320 -0.007 0.000 0.207 50 K C 1.687 178.276 176.600 -0.017 0.000 1.049 50 K CA 1.478 57.858 56.287 0.155 0.000 0.931 50 K CB -0.129 32.429 32.500 0.097 0.000 0.714 50 K HN 0.316 nan 8.250 nan 0.000 0.440 51 N N 0.348 118.952 118.700 -0.160 0.000 2.216 51 N HA -0.118 4.618 4.740 -0.007 0.000 0.183 51 N C 1.855 177.254 175.510 -0.186 0.000 1.017 51 N CA 1.054 53.888 53.050 -0.362 0.000 0.861 51 N CB 0.037 37.890 38.487 -1.056 0.000 0.986 51 N HN 0.014 nan 8.380 nan 0.000 0.428 52 V N 1.456 121.323 119.914 -0.079 0.000 2.307 52 V HA -0.168 3.948 4.120 -0.007 0.000 0.245 52 V C 2.279 178.386 176.094 0.023 0.000 1.045 52 V CA 1.098 63.394 62.300 -0.008 0.000 1.024 52 V CB -0.243 31.564 31.823 -0.027 0.000 0.651 52 V HN 0.172 nan 8.190 nan 0.000 0.449 53 I N 0.648 121.263 120.570 0.075 0.000 2.500 53 I HA -0.007 4.159 4.170 -0.007 0.000 0.252 53 I C 2.296 178.370 176.117 -0.072 0.000 1.142 53 I CA 1.518 62.848 61.300 0.051 0.000 1.451 53 I CB -0.560 37.544 38.000 0.172 0.000 1.093 53 I HN 0.231 nan 8.210 nan 0.000 0.430 54 G N 0.083 108.827 108.800 -0.094 0.000 2.442 54 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.219 54 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.219 54 G C 1.749 176.604 174.900 -0.075 0.000 1.141 54 G CA 0.725 45.752 45.100 -0.121 0.000 0.763 54 G HN 0.546 nan 8.290 nan 0.000 0.554 55 A N 0.660 123.447 122.820 -0.054 0.000 1.902 55 A HA 0.019 4.335 4.320 -0.007 0.000 0.217 55 A C 2.485 180.059 177.584 -0.016 0.000 1.181 55 A CA 1.862 53.885 52.037 -0.024 0.000 0.623 55 A CB -0.298 18.699 19.000 -0.004 0.000 0.818 55 A HN 0.284 nan 8.150 nan 0.000 0.443 56 R N -0.491 119.993 120.500 -0.027 0.000 2.115 56 R HA 0.070 4.406 4.340 -0.007 0.000 0.226 56 R C 2.286 178.580 176.300 -0.010 0.000 1.100 56 R CA 1.312 57.394 56.100 -0.030 0.000 0.980 56 R CB -0.312 29.957 30.300 -0.052 0.000 0.875 56 R HN 0.549 nan 8.270 nan 0.000 0.445 57 R N -0.309 120.165 120.500 -0.043 0.000 2.092 57 R HA 0.028 4.364 4.340 -0.007 0.000 0.231 57 R C 2.149 178.501 176.300 0.087 0.000 1.119 57 R CA 1.290 57.381 56.100 -0.015 0.000 0.970 57 R CB -0.314 29.904 30.300 -0.137 0.000 0.864 57 R HN 0.203 nan 8.270 nan 0.000 0.440 58 A N 0.561 123.403 122.820 0.036 0.000 1.898 58 A HA -0.131 4.185 4.320 -0.007 0.000 0.216 58 A C 2.196 179.820 177.584 0.066 0.000 1.181 58 A CA 1.594 53.661 52.037 0.051 0.000 0.620 58 A CB -0.476 18.536 19.000 0.020 0.000 0.819 58 A HN 0.202 nan 8.150 nan 0.000 0.442 59 S N -1.702 114.026 115.700 0.047 0.000 2.370 59 S HA -0.227 4.240 4.470 -0.007 0.000 0.226 59 S C 1.539 176.158 174.600 0.033 0.000 1.033 59 S CA 1.590 59.804 58.200 0.023 0.000 1.011 59 S CB -0.474 62.716 63.200 -0.016 0.000 0.852 59 S HN 0.802 nan 8.310 nan 0.000 0.457 60 W N 2.356 123.591 121.300 -0.108 0.000 2.381 60 W HA -0.044 4.626 4.660 0.018 0.000 0.301 60 W C 2.287 178.779 176.519 -0.045 0.000 1.205 60 W CA 1.056 58.336 57.345 -0.109 0.000 1.285 60 W CB -0.165 29.220 29.460 -0.124 0.000 1.133 60 W HN 0.119 nan 8.180 nan 0.000 0.521 61 R N -0.142 120.513 120.500 0.259 0.000 2.075 61 R HA -0.140 4.196 4.340 -0.007 0.000 0.232 61 R C 2.132 178.399 176.300 -0.056 0.000 1.126 61 R CA 1.981 58.148 56.100 0.112 0.000 0.963 61 R CB -0.808 29.612 30.300 0.200 0.000 0.858 61 R HN 0.286 nan 8.270 nan 0.000 0.435 62 I N 0.727 121.284 120.570 -0.022 0.000 2.127 62 I HA -0.314 3.853 4.170 -0.007 0.000 0.241 62 I C 2.296 178.359 176.117 -0.089 0.000 1.075 62 I CA 1.527 62.805 61.300 -0.037 0.000 1.334 62 I CB -0.273 37.727 38.000 0.000 0.000 1.040 62 I HN 0.115 nan 8.210 nan 0.000 0.405 63 I N -0.021 120.467 120.570 -0.136 0.000 2.226 63 I HA -0.270 3.896 4.170 -0.007 0.000 0.245 63 I C 2.567 178.536 176.117 -0.246 0.000 1.100 63 I CA 1.238 62.448 61.300 -0.149 0.000 1.374 63 I CB -0.269 37.618 38.000 -0.189 0.000 1.057 63 I HN 0.156 nan 8.210 nan 0.000 0.413 64 S N 0.189 115.623 115.700 -0.443 0.000 2.382 64 S HA -0.147 4.319 4.470 -0.007 0.000 0.228 64 S C 2.168 176.620 174.600 -0.247 0.000 1.027 64 S CA 1.561 59.469 58.200 -0.487 0.000 0.991 64 S CB -0.146 62.523 63.200 -0.886 0.000 0.823 64 S HN 0.403 nan 8.310 nan 0.000 0.469 65 S N 1.538 117.137 115.700 -0.169 0.000 2.383 65 S HA 0.071 4.537 4.470 -0.007 0.000 0.227 65 S C 1.753 176.313 174.600 -0.067 0.000 1.026 65 S CA 0.780 58.928 58.200 -0.086 0.000 0.981 65 S CB -0.323 62.848 63.200 -0.048 0.000 0.818 65 S HN 0.418 nan 8.310 nan 0.000 0.472 66 I N 1.473 122.001 120.570 -0.069 0.000 2.252 66 I HA -0.167 3.999 4.170 -0.007 0.000 0.245 66 I C 2.686 178.775 176.117 -0.047 0.000 1.102 66 I CA 1.174 62.448 61.300 -0.044 0.000 1.385 66 I CB -0.255 37.728 38.000 -0.028 0.000 1.064 66 I HN 0.337 nan 8.210 nan 0.000 0.414 67 E N 0.752 120.908 120.200 -0.073 0.000 2.085 67 E HA -0.324 4.022 4.350 -0.007 0.000 0.194 67 E C 2.221 178.790 176.600 -0.051 0.000 0.994 67 E CA 1.472 57.832 56.400 -0.066 0.000 0.801 67 E CB -0.034 29.603 29.700 -0.104 0.000 0.743 67 E HN 0.463 nan 8.360 nan 0.000 0.453 68 Q N 0.573 120.337 119.800 -0.059 0.000 2.119 68 Q HA -0.201 4.135 4.340 -0.007 0.000 0.201 68 Q C 2.181 178.168 176.000 -0.023 0.000 0.972 68 Q CA 1.429 57.211 55.803 -0.036 0.000 0.847 68 Q CB -0.009 28.709 28.738 -0.034 0.000 0.903 68 Q HN 0.076 nan 8.270 nan 0.000 0.433 69 K N -0.016 120.370 120.400 -0.024 0.000 2.032 69 K HA -0.187 4.129 4.320 -0.007 0.000 0.209 69 K C 1.778 178.370 176.600 -0.013 0.000 1.048 69 K CA 1.524 57.802 56.287 -0.016 0.000 0.927 69 K CB 0.106 32.596 32.500 -0.015 0.000 0.712 69 K HN 0.194 nan 8.250 nan 0.000 0.441 70 E N 0.707 120.897 120.200 -0.016 0.000 2.152 70 E HA -0.149 4.197 4.350 -0.007 0.000 0.192 70 E C 1.869 178.464 176.600 -0.009 0.000 0.983 70 E CA 0.918 57.311 56.400 -0.012 0.000 0.818 70 E CB 0.016 29.709 29.700 -0.013 0.000 0.758 70 E HN 0.438 nan 8.360 nan 0.000 0.467 71 E N 0.774 120.968 120.200 -0.011 0.000 2.085 71 E HA -0.138 4.208 4.350 -0.007 0.000 0.194 71 E C 1.810 178.407 176.600 -0.004 0.000 0.994 71 E CA 0.674 57.070 56.400 -0.007 0.000 0.801 71 E CB 0.007 29.702 29.700 -0.008 0.000 0.743 71 E HN 0.182 nan 8.360 nan 0.000 0.453 72 N N 0.513 119.210 118.700 -0.005 0.000 2.331 72 N HA -0.080 4.656 4.740 -0.007 0.000 0.180 72 N C 1.261 176.769 175.510 -0.002 0.000 1.019 72 N CA 0.839 53.887 53.050 -0.003 0.000 0.881 72 N CB 0.125 38.611 38.487 -0.002 0.000 0.972 72 N HN 0.131 nan 8.380 nan 0.000 0.435 73 K N -0.284 120.114 120.400 -0.004 0.000 2.361 73 K HA 0.126 4.442 4.320 -0.007 0.000 0.196 73 K C 0.751 177.349 176.600 -0.003 0.000 1.039 73 K CA 0.384 56.669 56.287 -0.003 0.000 1.001 73 K CB 0.484 32.981 32.500 -0.005 0.000 0.795 73 K HN 0.127 nan 8.250 nan 0.000 0.495 74 G N 1.395 110.194 108.800 -0.003 0.000 2.171 74 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.238 74 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.238 74 G C 0.250 175.148 174.900 -0.003 0.000 1.039 74 G CA -0.177 44.922 45.100 -0.002 0.000 0.759 74 G HN 0.394 nan 8.290 nan 0.000 0.501 75 G N -0.633 108.164 108.800 -0.004 0.000 3.343 75 G HA2 0.612 4.568 3.960 -0.007 0.000 0.264 75 G HA3 0.612 4.568 3.960 -0.007 0.000 0.264 75 G C 0.800 175.697 174.900 -0.004 0.000 0.884 75 G CA 1.299 46.396 45.100 -0.005 0.000 1.916 75 G HN 1.098 nan 8.290 nan 0.000 0.618 76 E N 1.013 121.212 120.200 -0.002 0.000 2.085 76 E HA -0.193 4.153 4.350 -0.007 0.000 0.194 76 E C 1.799 178.399 176.600 -0.001 0.000 0.994 76 E CA 1.641 58.041 56.400 -0.001 0.000 0.801 76 E CB -0.426 29.274 29.700 0.001 0.000 0.743 76 E HN 0.456 nan 8.360 nan 0.000 0.453 77 D N 0.107 120.505 120.400 -0.003 0.000 2.117 77 D HA -0.083 4.553 4.640 -0.007 0.000 0.198 77 D C 2.012 178.308 176.300 -0.006 0.000 0.982 77 D CA 1.481 55.478 54.000 -0.004 0.000 0.828 77 D CB -0.204 40.593 40.800 -0.006 0.000 0.967 77 D HN 0.470 nan 8.370 nan 0.000 0.464 78 K N 0.235 120.631 120.400 -0.008 0.000 2.097 78 K HA -0.004 4.312 4.320 -0.007 0.000 0.205 78 K C 2.298 178.894 176.600 -0.006 0.000 1.050 78 K CA 0.369 56.649 56.287 -0.011 0.000 0.938 78 K CB -0.063 32.430 32.500 -0.012 0.000 0.718 78 K HN 0.102 nan 8.250 nan 0.000 0.442 79 L N 1.263 122.484 121.223 -0.003 0.000 2.083 79 L HA -0.221 4.115 4.340 -0.007 0.000 0.209 79 L C 2.149 179.024 176.870 0.007 0.000 1.083 79 L CA 1.372 56.212 54.840 0.000 0.000 0.752 79 L CB -0.320 41.739 42.059 -0.001 0.000 0.899 79 L HN 0.143 nan 8.230 nan 0.000 0.433 80 K N -0.267 120.137 120.400 0.007 0.000 2.032 80 K HA -0.206 4.110 4.320 -0.007 0.000 0.209 80 K C 2.104 178.715 176.600 0.017 0.000 1.048 80 K CA 1.600 57.895 56.287 0.012 0.000 0.927 80 K CB -0.231 32.275 32.500 0.009 0.000 0.712 80 K HN 0.282 nan 8.250 nan 0.000 0.441 81 M N 0.344 119.949 119.600 0.008 0.000 2.132 81 M HA -0.107 4.369 4.480 -0.007 0.000 0.263 81 M C 2.206 178.528 176.300 0.038 0.000 1.065 81 M CA 1.439 56.743 55.300 0.006 0.000 1.122 81 M CB -0.311 32.273 32.600 -0.027 0.000 1.365 81 M HN 0.102 nan 8.290 nan 0.000 0.411 82 I N -0.148 120.441 120.570 0.032 0.000 2.226 82 I HA -0.291 3.875 4.170 -0.007 0.000 0.245 82 I C 2.526 178.684 176.117 0.068 0.000 1.100 82 I CA 1.441 62.776 61.300 0.059 0.000 1.374 82 I CB -0.398 37.611 38.000 0.015 0.000 1.057 82 I HN 0.258 nan 8.210 nan 0.000 0.413 83 R N 0.517 121.042 120.500 0.041 0.000 2.092 83 R HA -0.144 4.192 4.340 -0.007 0.000 0.231 83 R C 2.178 178.516 176.300 0.063 0.000 1.119 83 R CA 1.241 57.364 56.100 0.037 0.000 0.970 83 R CB -0.218 30.100 30.300 0.031 0.000 0.864 83 R HN 0.415 nan 8.270 nan 0.000 0.440 84 E N -0.534 119.714 120.200 0.080 0.000 2.150 84 E HA -0.208 4.138 4.350 -0.007 0.000 0.193 84 E C 1.510 178.202 176.600 0.154 0.000 0.985 84 E CA 0.908 57.365 56.400 0.095 0.000 0.814 84 E CB -0.035 29.713 29.700 0.080 0.000 0.752 84 E HN 0.273 nan 8.360 nan 0.000 0.466 85 Y N 1.534 121.830 120.300 -0.007 0.000 2.184 85 Y HA -0.125 4.414 4.550 -0.018 0.000 0.290 85 Y C 2.336 178.231 175.900 -0.008 0.000 1.129 85 Y CA 1.447 59.541 58.100 -0.010 0.000 1.144 85 Y CB -0.226 38.220 38.460 -0.023 0.000 0.995 85 Y HN -0.165 nan 8.280 nan 0.000 0.513 86 R N 0.105 120.585 120.500 -0.035 0.000 2.091 86 R HA -0.239 4.097 4.340 -0.007 0.000 0.238 86 R C 2.195 178.484 176.300 -0.018 0.000 1.136 86 R CA 2.203 58.235 56.100 -0.114 0.000 0.959 86 R CB -0.251 29.975 30.300 -0.124 0.000 0.856 86 R HN 0.468 nan 8.270 nan 0.000 0.437 87 Q N -0.085 119.732 119.800 0.028 0.000 2.124 87 Q HA -0.194 4.143 4.340 -0.007 0.000 0.202 87 Q C 2.192 178.198 176.000 0.010 0.000 0.977 87 Q CA 1.852 57.685 55.803 0.050 0.000 0.850 87 Q CB -0.139 28.639 28.738 0.067 0.000 0.901 87 Q HN 0.456 nan 8.270 nan 0.000 0.429 88 M N 0.137 119.737 119.600 -0.000 0.000 2.117 88 M HA -0.165 4.311 4.480 -0.007 0.000 0.262 88 M C 1.765 178.015 176.300 -0.083 0.000 1.065 88 M CA 1.436 56.726 55.300 -0.016 0.000 1.114 88 M CB 0.036 32.660 32.600 0.039 0.000 1.361 88 M HN 0.072 nan 8.290 nan 0.000 0.408 89 V N 1.035 120.855 119.914 -0.157 0.000 2.453 89 V HA -0.211 3.905 4.120 -0.007 0.000 0.247 89 V C 2.054 178.031 176.094 -0.195 0.000 1.048 89 V CA 1.996 64.195 62.300 -0.168 0.000 1.049 89 V CB -0.861 30.843 31.823 -0.199 0.000 0.672 89 V HN 0.540 nan 8.190 nan 0.000 0.457 90 E N 0.008 120.078 120.200 -0.216 0.000 2.110 90 E HA -0.187 4.160 4.350 -0.007 0.000 0.193 90 E C 2.281 178.692 176.600 -0.315 0.000 0.988 90 E CA 1.757 57.828 56.400 -0.549 0.000 0.804 90 E CB -0.271 29.231 29.700 -0.330 0.000 0.745 90 E HN 0.572 nan 8.360 nan 0.000 0.458 91 T N 1.129 115.617 114.554 -0.111 0.000 2.746 91 T HA -0.165 4.182 4.350 -0.007 0.000 0.267 91 T C 1.628 176.309 174.700 -0.031 0.000 1.039 91 T CA 1.172 63.256 62.100 -0.026 0.000 1.142 91 T CB -0.170 68.700 68.868 0.004 0.000 0.866 91 T HN 0.222 nan 8.240 nan 0.000 0.444 92 E N 0.711 120.874 120.200 -0.061 0.000 2.051 92 E HA -0.083 4.263 4.350 -0.007 0.000 0.192 92 E C 2.292 178.866 176.600 -0.042 0.000 0.991 92 E CA 0.914 57.289 56.400 -0.041 0.000 0.799 92 E CB -0.334 29.336 29.700 -0.050 0.000 0.748 92 E HN 0.417 nan 8.360 nan 0.000 0.449 93 L N 0.955 122.097 121.223 -0.136 0.000 2.012 93 L HA -0.266 4.070 4.340 -0.007 0.000 0.210 93 L C 2.951 179.872 176.870 0.085 0.000 1.073 93 L CA 2.112 56.891 54.840 -0.101 0.000 0.748 93 L CB -0.748 41.053 42.059 -0.430 0.000 0.891 93 L HN 0.144 nan 8.230 nan 0.000 0.431 94 K N 0.361 120.833 120.400 0.120 0.000 2.057 94 K HA -0.142 4.175 4.320 -0.007 0.000 0.207 94 K C 1.874 178.545 176.600 0.119 0.000 1.049 94 K CA 1.814 58.236 56.287 0.226 0.000 0.931 94 K CB -1.239 31.396 32.500 0.225 0.000 0.714 94 K HN 0.299 nan 8.250 nan 0.000 0.440 95 L N -0.171 121.097 121.223 0.076 0.000 2.017 95 L HA -0.097 4.239 4.340 -0.007 0.000 0.208 95 L C 2.763 179.674 176.870 0.069 0.000 1.073 95 L CA 1.369 56.243 54.840 0.058 0.000 0.745 95 L CB -0.460 41.624 42.059 0.042 0.000 0.894 95 L HN 0.313 nan 8.230 nan 0.000 0.432 96 I N -0.937 119.688 120.570 0.091 0.000 2.179 96 I HA -0.337 3.829 4.170 -0.007 0.000 0.242 96 I C 2.692 178.880 176.117 0.118 0.000 1.088 96 I CA 1.198 62.581 61.300 0.138 0.000 1.357 96 I CB -0.505 37.596 38.000 0.168 0.000 1.051 96 I HN 0.366 nan 8.210 nan 0.000 0.409 97 C N 0.129 119.519 119.300 0.151 0.000 2.413 97 C HA -0.206 4.250 4.460 -0.007 0.000 0.276 97 C C 3.141 178.093 174.990 -0.063 0.000 1.236 97 C CA 0.632 59.719 59.018 0.115 0.000 1.735 97 C CB -1.153 26.701 27.740 0.190 0.000 2.031 97 C HN 0.634 nan 8.230 nan 0.000 0.474 98 C N 0.200 119.483 119.300 -0.027 0.000 2.413 98 C HA -0.132 4.324 4.460 -0.007 0.000 0.277 98 C C 2.389 177.331 174.990 -0.080 0.000 1.265 98 C CA 1.729 60.712 59.018 -0.058 0.000 1.752 98 C CB -1.441 26.293 27.740 -0.010 0.000 1.998 98 C HN 0.669 nan 8.230 nan 0.000 0.489 99 D N 0.692 121.064 120.400 -0.047 0.000 2.078 99 D HA -0.141 4.495 4.640 -0.007 0.000 0.193 99 D C 1.829 178.034 176.300 -0.157 0.000 0.990 99 D CA 1.218 55.200 54.000 -0.029 0.000 0.827 99 D CB -0.307 40.549 40.800 0.093 0.000 0.975 99 D HN 0.324 nan 8.370 nan 0.000 0.451 100 I N 0.129 120.465 120.570 -0.389 0.000 2.394 100 I HA -0.093 4.073 4.170 -0.007 0.000 0.251 100 I C 2.026 177.850 176.117 -0.489 0.000 1.136 100 I CA 0.959 61.810 61.300 -0.749 0.000 1.425 100 I CB -0.267 36.800 38.000 -1.556 0.000 1.079 100 I HN 0.133 nan 8.210 nan 0.000 0.425 101 L N -0.022 120.974 121.223 -0.378 0.000 2.131 101 L HA -0.210 4.126 4.340 -0.007 0.000 0.210 101 L C 2.139 178.887 176.870 -0.203 0.000 1.092 101 L CA 1.776 56.444 54.840 -0.287 0.000 0.759 101 L CB -0.712 41.165 42.059 -0.303 0.000 0.903 101 L HN 0.285 nan 8.230 nan 0.000 0.435 102 D N -0.504 119.798 120.400 -0.163 0.000 2.123 102 D HA -0.141 4.495 4.640 -0.007 0.000 0.200 102 D C 2.152 178.382 176.300 -0.116 0.000 0.976 102 D CA 0.817 54.746 54.000 -0.119 0.000 0.831 102 D CB 0.243 40.999 40.800 -0.073 0.000 0.974 102 D HN -0.014 nan 8.370 nan 0.000 0.469 103 V N 0.494 120.352 119.914 -0.094 0.000 2.343 103 V HA -0.223 3.893 4.120 -0.007 0.000 0.247 103 V C 2.584 178.604 176.094 -0.123 0.000 1.051 103 V CA 1.257 63.547 62.300 -0.016 0.000 1.036 103 V CB -0.519 31.269 31.823 -0.057 0.000 0.654 103 V HN 0.304 nan 8.190 nan 0.000 0.451 104 L N -0.018 121.073 121.223 -0.220 0.000 2.017 104 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 104 L C 2.367 179.089 176.870 -0.247 0.000 1.073 104 L CA 2.172 56.850 54.840 -0.270 0.000 0.745 104 L CB -0.582 41.323 42.059 -0.256 0.000 0.894 104 L HN 0.397 nan 8.230 nan 0.000 0.432 105 D N -0.364 119.914 120.400 -0.204 0.000 2.117 105 D HA -0.161 4.476 4.640 -0.007 0.000 0.198 105 D C 2.082 178.254 176.300 -0.212 0.000 0.982 105 D CA 1.117 55.009 54.000 -0.180 0.000 0.828 105 D CB 0.252 40.970 40.800 -0.137 0.000 0.967 105 D HN -0.004 nan 8.370 nan 0.000 0.464 106 K N -0.865 119.358 120.400 -0.295 0.000 2.314 106 K HA 0.032 4.348 4.320 -0.007 0.000 0.198 106 K C 1.300 177.552 176.600 -0.581 0.000 1.045 106 K CA 0.810 56.809 56.287 -0.480 0.000 0.988 106 K CB 0.201 32.269 32.500 -0.721 0.000 0.783 106 K HN 0.438 nan 8.250 nan 0.000 0.484 107 H N -0.711 118.273 119.070 -0.143 0.000 2.027 107 H HA 0.228 4.780 4.556 -0.007 0.000 0.209 107 H C 2.162 177.363 175.328 -0.211 0.000 0.903 107 H CA 0.076 56.035 56.048 -0.147 0.000 1.078 107 H CB 0.008 29.691 29.762 -0.133 0.000 1.248 107 H HN -0.113 nan 8.280 nan 0.000 0.432 108 L N 0.681 121.780 121.223 -0.206 0.000 2.023 108 L HA -0.045 4.291 4.340 -0.007 0.000 0.205 108 L C 2.529 179.118 176.870 -0.469 0.000 1.073 108 L CA 1.065 55.583 54.840 -0.536 0.000 0.745 108 L CB -0.439 41.013 42.059 -1.011 0.000 0.900 108 L HN 0.083 nan 8.230 nan 0.000 0.435 109 I N -0.072 120.274 120.570 -0.373 0.000 2.127 109 I HA -0.208 3.959 4.170 -0.007 0.000 0.241 109 I C -0.259 175.796 176.117 -0.103 0.000 1.075 109 I CA 1.459 62.620 61.300 -0.232 0.000 1.334 109 I CB -1.498 36.292 38.000 -0.349 0.000 1.040 109 I HN 0.196 nan 8.210 nan 0.000 0.405 110 P HA -0.177 nan 4.420 nan 0.000 0.217 110 P C 1.146 178.437 177.300 -0.015 0.000 1.148 110 P CA 1.711 64.783 63.100 -0.046 0.000 0.828 110 P CB -0.030 31.633 31.700 -0.062 0.000 0.783 111 A N -1.050 121.758 122.820 -0.021 0.000 2.218 111 A HA 0.393 4.709 4.320 -0.007 0.000 0.209 111 A C 1.232 178.845 177.584 0.049 0.000 1.168 111 A CA 0.257 52.300 52.037 0.010 0.000 0.804 111 A CB -0.887 18.115 19.000 0.003 0.000 0.834 111 A HN 0.212 nan 8.150 nan 0.000 0.482 112 A N 0.287 123.155 122.820 0.081 0.000 2.454 112 A HA 0.434 4.750 4.320 -0.007 0.000 0.260 112 A C 0.438 178.086 177.584 0.106 0.000 1.106 112 A CA 0.135 52.271 52.037 0.164 0.000 0.780 112 A CB -0.166 18.998 19.000 0.273 0.000 1.044 112 A HN 0.306 nan 8.150 nan 0.000 0.498 113 N N 0.372 119.124 118.700 0.087 0.000 2.307 113 N HA 0.118 4.854 4.740 -0.007 0.000 0.248 113 N C -0.396 175.141 175.510 0.045 0.000 1.322 113 N CA 0.582 53.668 53.050 0.059 0.000 0.861 113 N CB 0.780 39.294 38.487 0.045 0.000 1.303 113 N HN 0.791 nan 8.380 nan 0.000 0.498 114 T N -5.017 109.563 114.554 0.043 0.000 2.916 114 T HA 0.585 4.931 4.350 -0.007 0.000 0.292 114 T C 1.353 176.064 174.700 0.018 0.000 1.055 114 T CA -0.373 61.739 62.100 0.021 0.000 1.009 114 T CB 1.366 70.236 68.868 0.004 0.000 1.118 114 T HN -0.068 nan 8.240 nan 0.000 0.497 115 G N 0.418 109.220 108.800 0.002 0.000 2.459 115 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.217 115 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.217 115 G C 1.137 176.015 174.900 -0.037 0.000 1.183 115 G CA 0.873 45.967 45.100 -0.010 0.000 0.776 115 G HN 0.883 nan 8.290 nan 0.000 0.552 116 E N 0.523 120.678 120.200 -0.075 0.000 2.070 116 E HA -0.195 4.151 4.350 -0.007 0.000 0.197 116 E C 2.986 179.539 176.600 -0.078 0.000 1.004 116 E CA 1.670 58.008 56.400 -0.103 0.000 0.805 116 E CB -0.186 29.470 29.700 -0.074 0.000 0.744 116 E HN 0.602 nan 8.360 nan 0.000 0.451 117 S N 0.766 116.402 115.700 -0.107 0.000 2.387 117 S HA -0.091 4.375 4.470 -0.007 0.000 0.226 117 S C 1.810 176.283 174.600 -0.212 0.000 1.026 117 S CA 0.738 58.778 58.200 -0.268 0.000 0.972 117 S CB -0.082 63.023 63.200 -0.158 0.000 0.814 117 S HN 0.093 nan 8.310 nan 0.000 0.477 118 K N 0.812 121.227 120.400 0.024 0.000 2.026 118 K HA -0.006 4.310 4.320 -0.007 0.000 0.208 118 K C 2.113 178.839 176.600 0.210 0.000 1.048 118 K CA 1.547 57.936 56.287 0.171 0.000 0.929 118 K CB -0.551 32.068 32.500 0.199 0.000 0.713 118 K HN 0.267 nan 8.250 nan 0.000 0.439 119 V N 0.903 120.888 119.914 0.118 0.000 2.427 119 V HA -0.220 3.896 4.120 -0.007 0.000 0.248 119 V C 1.911 178.072 176.094 0.111 0.000 1.051 119 V CA 1.505 63.880 62.300 0.125 0.000 1.048 119 V CB -0.489 31.363 31.823 0.048 0.000 0.666 119 V HN 0.221 nan 8.190 nan 0.000 0.456 120 F N 0.209 120.083 119.950 -0.128 0.000 2.095 120 F HA -0.249 4.275 4.527 -0.006 0.000 0.298 120 F C 2.239 177.965 175.800 -0.124 0.000 1.104 120 F CA 1.966 59.859 58.000 -0.179 0.000 1.232 120 F CB -0.257 38.517 39.000 -0.377 0.000 0.987 120 F HN 0.189 nan 8.300 nan 0.000 0.475 121 Y N -1.747 118.668 120.300 0.193 0.000 2.286 121 Y HA -0.123 4.423 4.550 -0.007 0.000 0.293 121 Y C 2.260 178.068 175.900 -0.153 0.000 1.124 121 Y CA 1.038 59.136 58.100 -0.003 0.000 1.178 121 Y CB -1.468 36.945 38.460 -0.078 0.000 1.010 121 Y HN 0.100 nan 8.280 nan 0.000 0.536 122 Y N 0.482 120.834 120.300 0.085 0.000 2.242 122 Y HA -0.232 4.314 4.550 -0.007 0.000 0.291 122 Y C 2.590 178.410 175.900 -0.135 0.000 1.137 122 Y CA 1.655 59.732 58.100 -0.039 0.000 1.181 122 Y CB -0.194 38.240 38.460 -0.042 0.000 0.989 122 Y HN 0.014 nan 8.280 nan 0.000 0.527 123 K N 0.520 120.950 120.400 0.050 0.000 2.032 123 K HA -0.283 4.033 4.320 -0.007 0.000 0.209 123 K C 2.213 178.735 176.600 -0.129 0.000 1.048 123 K CA 1.908 58.188 56.287 -0.012 0.000 0.927 123 K CB -0.312 32.169 32.500 -0.031 0.000 0.712 123 K HN 0.317 nan 8.250 nan 0.000 0.441 124 M N 0.924 120.434 119.600 -0.148 0.000 2.159 124 M HA -0.190 4.286 4.480 -0.007 0.000 0.263 124 M C 2.198 178.468 176.300 -0.051 0.000 1.063 124 M CA 1.654 56.907 55.300 -0.077 0.000 1.110 124 M CB -0.052 32.531 32.600 -0.029 0.000 1.374 124 M HN 0.081 nan 8.290 nan 0.000 0.411 125 K N -0.453 119.879 120.400 -0.113 0.000 2.057 125 K HA -0.128 4.188 4.320 -0.007 0.000 0.207 125 K C 1.849 178.298 176.600 -0.252 0.000 1.049 125 K CA 1.646 57.858 56.287 -0.126 0.000 0.931 125 K CB -0.490 31.957 32.500 -0.089 0.000 0.714 125 K HN 0.488 nan 8.250 nan 0.000 0.440 126 G N 1.115 109.571 108.800 -0.572 0.000 2.446 126 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.217 126 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.217 126 G C 1.026 175.307 174.900 -1.032 0.000 1.168 126 G CA 1.167 45.467 45.100 -1.335 0.000 0.771 126 G HN 0.336 nan 8.290 nan 0.000 0.551 127 D N 0.123 120.123 120.400 -0.667 0.000 2.092 127 D HA -0.123 4.513 4.640 -0.007 0.000 0.193 127 D C 2.171 177.741 176.300 -1.217 0.000 0.994 127 D CA 1.059 54.599 54.000 -0.768 0.000 0.828 127 D CB -0.432 39.975 40.800 -0.654 0.000 0.963 127 D HN 0.446 nan 8.370 nan 0.000 0.450 128 Y N 0.394 120.312 120.300 -0.636 0.000 2.314 128 Y HA -0.105 4.441 4.550 -0.006 0.000 0.293 128 Y C 2.589 178.258 175.900 -0.384 0.000 1.129 128 Y CA 0.904 58.741 58.100 -0.439 0.000 1.201 128 Y CB -0.225 38.065 38.460 -0.283 0.000 0.999 128 Y HN 0.210 nan 8.280 nan 0.000 0.541 129 H N -0.355 118.566 119.070 -0.248 0.000 2.389 129 H HA -0.111 4.441 4.556 -0.007 0.000 0.299 129 H C 2.335 177.523 175.328 -0.233 0.000 1.081 129 H CA 1.532 57.441 56.048 -0.231 0.000 1.345 129 H CB -0.080 29.515 29.762 -0.279 0.000 1.393 129 H HN 0.304 nan 8.280 nan 0.000 0.520 130 R N 0.511 120.873 120.500 -0.230 0.000 2.081 130 R HA -0.139 4.197 4.340 -0.007 0.000 0.235 130 R C 1.910 178.195 176.300 -0.025 0.000 1.131 130 R CA 1.280 57.328 56.100 -0.087 0.000 0.960 130 R CB -0.291 29.968 30.300 -0.069 0.000 0.856 130 R HN 0.366 nan 8.270 nan 0.000 0.436 131 Y N 0.464 120.708 120.300 -0.092 0.000 2.224 131 Y HA -0.199 4.349 4.550 -0.004 0.000 0.289 131 Y C 2.300 178.143 175.900 -0.095 0.000 1.146 131 Y CA 0.456 58.508 58.100 -0.080 0.000 1.182 131 Y CB -0.113 38.280 38.460 -0.112 0.000 0.983 131 Y HN 0.058 nan 8.280 nan 0.000 0.524 132 L N -0.226 120.986 121.223 -0.018 0.000 2.042 132 L HA -0.267 4.070 4.340 -0.007 0.000 0.210 132 L C 2.721 179.223 176.870 -0.613 0.000 1.076 132 L CA 1.128 55.765 54.840 -0.339 0.000 0.749 132 L CB -0.645 41.317 42.059 -0.162 0.000 0.893 132 L HN 0.243 nan 8.230 nan 0.000 0.432 133 A N -0.586 122.076 122.820 -0.262 0.000 2.014 133 A HA -0.168 4.148 4.320 -0.007 0.000 0.218 133 A C 2.098 179.556 177.584 -0.210 0.000 1.163 133 A CA 1.122 53.042 52.037 -0.194 0.000 0.652 133 A CB -0.326 18.676 19.000 0.002 0.000 0.808 133 A HN 0.444 nan 8.150 nan 0.000 0.449 134 E N -0.783 119.308 120.200 -0.182 0.000 2.118 134 E HA -0.200 4.146 4.350 -0.007 0.000 0.195 134 E C 1.395 177.864 176.600 -0.218 0.000 0.992 134 E CA 1.748 58.073 56.400 -0.125 0.000 0.804 134 E CB -0.265 29.385 29.700 -0.083 0.000 0.741 134 E HN 0.958 nan 8.360 nan 0.000 0.458 135 F N -1.297 118.432 119.950 -0.368 0.000 2.678 135 F HA 0.518 5.041 4.527 -0.006 0.000 0.305 135 F C 0.562 176.340 175.800 -0.036 0.000 1.090 135 F CA -0.673 57.133 58.000 -0.323 0.000 1.272 135 F CB 0.075 38.658 39.000 -0.695 0.000 1.060 135 F HN -0.228 nan 8.300 nan 0.000 0.576 136 A N 1.585 124.143 122.820 -0.436 0.000 2.351 136 A HA 0.594 4.910 4.320 -0.007 0.000 0.257 136 A C 0.409 177.960 177.584 -0.054 0.000 1.087 136 A CA 0.353 52.234 52.037 -0.260 0.000 0.798 136 A CB -0.075 18.730 19.000 -0.325 0.000 1.033 136 A HN 0.465 nan 8.150 nan 0.000 0.488 137 T N -1.224 113.331 114.554 0.002 0.000 2.924 137 T HA 0.712 5.058 4.350 -0.007 0.000 0.291 137 T C 0.756 175.462 174.700 0.009 0.000 1.045 137 T CA 0.236 62.352 62.100 0.028 0.000 1.015 137 T CB 1.147 70.055 68.868 0.067 0.000 1.103 137 T HN 2.543 nan 8.240 nan 0.000 0.496 138 G N 2.618 111.424 108.800 0.009 0.000 2.596 138 G HA2 -0.441 3.515 3.960 -0.007 0.000 0.295 138 G HA3 -0.441 3.515 3.960 -0.007 0.000 0.295 138 G C 0.871 175.768 174.900 -0.005 0.000 1.240 138 G CA 0.998 46.101 45.100 0.005 0.000 0.985 138 G HN 1.170 nan 8.290 nan 0.000 0.555 139 N N 0.550 119.249 118.700 -0.003 0.000 2.149 139 N HA -0.093 4.643 4.740 -0.007 0.000 0.188 139 N C 1.745 177.246 175.510 -0.015 0.000 1.019 139 N CA 2.259 55.304 53.050 -0.008 0.000 0.857 139 N CB -0.152 38.333 38.487 -0.003 0.000 0.997 139 N HN 0.518 nan 8.380 nan 0.000 0.426 140 D N -0.212 120.178 120.400 -0.017 0.000 2.144 140 D HA -0.170 4.466 4.640 -0.007 0.000 0.199 140 D C 1.841 178.107 176.300 -0.056 0.000 0.984 140 D CA 0.719 54.700 54.000 -0.032 0.000 0.834 140 D CB -0.197 40.583 40.800 -0.033 0.000 0.955 140 D HN 0.405 nan 8.370 nan 0.000 0.465 141 R N 1.166 121.632 120.500 -0.056 0.000 2.073 141 R HA -0.095 4.241 4.340 -0.007 0.000 0.229 141 R C 2.215 178.493 176.300 -0.036 0.000 1.120 141 R CA 1.095 57.156 56.100 -0.065 0.000 0.967 141 R CB 0.044 30.313 30.300 -0.053 0.000 0.862 141 R HN 0.015 nan 8.270 nan 0.000 0.436 142 K N 0.407 120.791 120.400 -0.026 0.000 2.032 142 K HA -0.216 4.100 4.320 -0.007 0.000 0.209 142 K C 2.215 178.804 176.600 -0.018 0.000 1.048 142 K CA 2.132 58.409 56.287 -0.017 0.000 0.927 142 K CB -0.176 32.315 32.500 -0.015 0.000 0.712 142 K HN 0.284 nan 8.250 nan 0.000 0.441 143 E N 0.584 120.767 120.200 -0.028 0.000 2.077 143 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 143 E C 1.905 178.469 176.600 -0.061 0.000 0.989 143 E CA 1.565 57.939 56.400 -0.042 0.000 0.800 143 E CB -0.899 28.780 29.700 -0.034 0.000 0.746 143 E HN 0.622 nan 8.360 nan 0.000 0.452 144 A N 0.630 123.426 122.820 -0.039 0.000 1.930 144 A HA 0.328 4.645 4.320 -0.007 0.000 0.217 144 A C 2.786 180.358 177.584 -0.019 0.000 1.175 144 A CA 2.181 54.208 52.037 -0.018 0.000 0.627 144 A CB -0.547 18.437 19.000 -0.027 0.000 0.815 144 A HN 0.954 nan 8.150 nan 0.000 0.443 145 A N -0.638 122.208 122.820 0.042 0.000 1.898 145 A HA 0.125 4.441 4.320 -0.007 0.000 0.216 145 A C 2.154 179.826 177.584 0.147 0.000 1.181 145 A CA 2.153 54.313 52.037 0.206 0.000 0.620 145 A CB -1.009 18.078 19.000 0.144 0.000 0.819 145 A HN 0.699 nan 8.150 nan 0.000 0.442 146 E N 0.691 120.903 120.200 0.019 0.000 2.051 146 E HA -0.264 4.082 4.350 -0.007 0.000 0.192 146 E C 1.830 178.333 176.600 -0.161 0.000 0.991 146 E CA 1.683 58.062 56.400 -0.035 0.000 0.799 146 E CB -0.987 28.686 29.700 -0.045 0.000 0.748 146 E HN 0.666 nan 8.360 nan 0.000 0.449 147 N N 0.249 118.775 118.700 -0.289 0.000 2.120 147 N HA -0.123 4.613 4.740 -0.007 0.000 0.188 147 N C 2.161 177.323 175.510 -0.581 0.000 1.024 147 N CA 1.682 54.405 53.050 -0.545 0.000 0.852 147 N CB -0.457 37.399 38.487 -1.051 0.000 1.003 147 N HN 0.445 nan 8.380 nan 0.000 0.424 148 S N 0.791 116.183 115.700 -0.514 0.000 2.356 148 S HA -0.081 4.385 4.470 -0.007 0.000 0.223 148 S C 1.910 175.998 174.600 -0.853 0.000 1.032 148 S CA 0.689 58.458 58.200 -0.718 0.000 1.005 148 S CB -0.359 62.412 63.200 -0.716 0.000 0.867 148 S HN 0.217 nan 8.310 nan 0.000 0.449 149 L N 1.880 122.772 121.223 -0.552 0.000 1.989 149 L HA -0.020 4.316 4.340 -0.007 0.000 0.211 149 L C 2.364 179.084 176.870 -0.249 0.000 1.071 149 L CA 1.807 56.478 54.840 -0.283 0.000 0.749 149 L CB -1.065 41.066 42.059 0.120 0.000 0.890 149 L HN 0.234 nan 8.230 nan 0.000 0.431 150 V N 0.185 119.969 119.914 -0.216 0.000 2.324 150 V HA -0.352 3.765 4.120 -0.007 0.000 0.250 150 V C 2.788 178.738 176.094 -0.240 0.000 1.060 150 V CA 1.822 64.012 62.300 -0.184 0.000 1.042 150 V CB -1.402 30.325 31.823 -0.161 0.000 0.650 150 V HN 0.651 nan 8.190 nan 0.000 0.450 151 A N -1.368 121.256 122.820 -0.326 0.000 1.898 151 A HA -0.183 4.133 4.320 -0.007 0.000 0.216 151 A C 2.075 179.452 177.584 -0.345 0.000 1.181 151 A CA 1.607 53.481 52.037 -0.272 0.000 0.620 151 A CB -0.697 18.117 19.000 -0.310 0.000 0.819 151 A HN 0.529 nan 8.150 nan 0.000 0.442 152 Y N 0.531 120.485 120.300 -0.578 0.000 2.242 152 Y HA -0.121 4.425 4.550 -0.008 0.000 0.291 152 Y C 2.327 177.821 175.900 -0.677 0.000 1.137 152 Y CA 1.353 58.925 58.100 -0.880 0.000 1.181 152 Y CB -0.324 37.045 38.460 -1.818 0.000 0.989 152 Y HN 0.304 nan 8.280 nan 0.000 0.527 153 K N -0.495 119.728 120.400 -0.294 0.000 2.097 153 K HA -0.124 4.192 4.320 -0.007 0.000 0.206 153 K C 2.350 178.888 176.600 -0.104 0.000 1.049 153 K CA 1.126 57.386 56.287 -0.045 0.000 0.933 153 K CB -0.300 32.220 32.500 0.034 0.000 0.717 153 K HN 0.243 nan 8.250 nan 0.000 0.442 154 A N 1.486 124.162 122.820 -0.239 0.000 1.898 154 A HA -0.050 4.266 4.320 -0.007 0.000 0.216 154 A C 2.367 179.741 177.584 -0.351 0.000 1.181 154 A CA 1.639 53.431 52.037 -0.408 0.000 0.620 154 A CB -0.584 17.938 19.000 -0.797 0.000 0.819 154 A HN 0.311 nan 8.150 nan 0.000 0.442 155 A N -0.691 121.997 122.820 -0.220 0.000 1.933 155 A HA -0.045 4.272 4.320 -0.007 0.000 0.218 155 A C 2.415 179.998 177.584 -0.002 0.000 1.175 155 A CA 2.013 54.030 52.037 -0.034 0.000 0.628 155 A CB -0.709 18.329 19.000 0.063 0.000 0.814 155 A HN 0.428 nan 8.150 nan 0.000 0.444 156 S N -0.348 115.361 115.700 0.016 0.000 2.387 156 S HA -0.123 4.343 4.470 -0.007 0.000 0.226 156 S C 1.819 176.452 174.600 0.055 0.000 1.026 156 S CA 1.134 59.392 58.200 0.096 0.000 0.972 156 S CB -0.332 63.005 63.200 0.229 0.000 0.814 156 S HN 0.729 nan 8.310 nan 0.000 0.477 157 D N 1.896 122.303 120.400 0.012 0.000 2.092 157 D HA -0.107 4.529 4.640 -0.007 0.000 0.193 157 D C 1.726 178.021 176.300 -0.010 0.000 0.994 157 D CA 1.301 55.297 54.000 -0.006 0.000 0.828 157 D CB -0.370 40.403 40.800 -0.045 0.000 0.963 157 D HN 0.373 nan 8.370 nan 0.000 0.450 158 I N 0.511 121.065 120.570 -0.027 0.000 2.315 158 I HA -0.204 3.962 4.170 -0.007 0.000 0.248 158 I C 2.575 178.692 176.117 -0.000 0.000 1.117 158 I CA 0.977 62.271 61.300 -0.011 0.000 1.404 158 I CB -0.326 37.675 38.000 0.002 0.000 1.071 158 I HN 0.030 nan 8.210 nan 0.000 0.419 159 A N 0.747 123.573 122.820 0.009 0.000 1.902 159 A HA -0.218 4.098 4.320 -0.007 0.000 0.217 159 A C 2.350 179.943 177.584 0.016 0.000 1.181 159 A CA 1.686 53.729 52.037 0.009 0.000 0.623 159 A CB -0.564 18.458 19.000 0.037 0.000 0.818 159 A HN 0.353 nan 8.150 nan 0.000 0.443 160 M N -0.269 119.347 119.600 0.028 0.000 2.319 160 M HA -0.094 4.382 4.480 -0.007 0.000 0.265 160 M C 2.217 178.529 176.300 0.019 0.000 1.068 160 M CA 1.771 57.089 55.300 0.030 0.000 1.118 160 M CB -0.407 32.216 32.600 0.038 0.000 1.395 160 M HN 0.711 nan 8.290 nan 0.000 0.435 161 T N -2.703 111.858 114.554 0.012 0.000 3.044 161 T HA 0.070 4.416 4.350 -0.007 0.000 0.255 161 T C 1.432 176.135 174.700 0.005 0.000 1.073 161 T CA 0.552 62.657 62.100 0.008 0.000 1.125 161 T CB 0.001 68.872 68.868 0.006 0.000 0.908 161 T HN 0.404 nan 8.240 nan 0.000 0.480 162 E N 0.389 120.587 120.200 -0.003 0.000 2.434 162 E HA 0.343 4.689 4.350 -0.007 0.000 0.207 162 E C 0.118 176.702 176.600 -0.028 0.000 0.929 162 E CA 0.007 56.399 56.400 -0.013 0.000 1.001 162 E CB 0.747 30.435 29.700 -0.020 0.000 1.016 162 E HN 0.460 nan 8.360 nan 0.000 0.502 163 L N 2.949 124.152 121.223 -0.034 0.000 2.362 163 L HA 0.444 4.780 4.340 -0.007 0.000 0.271 163 L C -2.405 174.484 176.870 0.032 0.000 1.002 163 L CA -2.394 52.418 54.840 -0.047 0.000 0.818 163 L CB 1.643 43.605 42.059 -0.161 0.000 1.298 163 L HN -0.181 nan 8.230 nan 0.000 0.420 164 P HA 0.152 nan 4.420 nan 0.000 0.272 164 P C -2.306 175.050 177.300 0.094 0.000 1.230 164 P CA -1.442 61.707 63.100 0.082 0.000 0.788 164 P CB 0.177 31.930 31.700 0.088 0.000 0.949 165 P HA -0.107 nan 4.420 nan 0.000 0.225 165 P C 1.146 178.478 177.300 0.053 0.000 1.148 165 P CA 1.514 64.647 63.100 0.055 0.000 0.779 165 P CB -0.614 31.104 31.700 0.030 0.000 0.780 166 T N -5.695 108.890 114.554 0.051 0.000 3.100 166 T HA -0.042 4.304 4.350 -0.007 0.000 0.253 166 T C 0.983 175.719 174.700 0.060 0.000 1.118 166 T CA -0.078 62.041 62.100 0.032 0.000 1.058 166 T CB -0.981 67.891 68.868 0.007 0.000 0.953 166 T HN 0.128 nan 8.240 nan 0.000 0.515 167 H N 3.522 122.610 119.070 0.029 0.000 2.964 167 H HA 0.099 4.651 4.556 -0.007 0.000 0.328 167 H C -1.508 173.849 175.328 0.048 0.000 1.030 167 H CA -1.509 54.563 56.048 0.040 0.000 1.445 167 H CB 1.609 31.397 29.762 0.043 0.000 1.449 167 H HN 0.054 nan 8.280 nan 0.000 0.581 168 P HA -0.128 nan 4.420 nan 0.000 0.218 168 P C 1.696 179.122 177.300 0.210 0.000 1.149 168 P CA 1.049 64.190 63.100 0.068 0.000 0.817 168 P CB 0.379 32.072 31.700 -0.012 0.000 0.785 169 I N -0.352 120.485 120.570 0.445 0.000 2.286 169 I HA -0.164 4.002 4.170 -0.007 0.000 0.245 169 I C 2.995 179.232 176.117 0.199 0.000 1.104 169 I CA 1.097 62.587 61.300 0.316 0.000 1.397 169 I CB -0.488 37.704 38.000 0.319 0.000 1.072 169 I HN -0.126 nan 8.210 nan 0.000 0.417 170 R N 1.449 122.075 120.500 0.210 0.000 2.083 170 R HA -0.168 4.168 4.340 -0.007 0.000 0.237 170 R C 2.356 178.732 176.300 0.126 0.000 1.137 170 R CA 1.534 57.714 56.100 0.134 0.000 0.951 170 R CB -0.236 30.137 30.300 0.122 0.000 0.851 170 R HN 0.282 nan 8.270 nan 0.000 0.434 171 L N -0.444 120.856 121.223 0.128 0.000 2.017 171 L HA -0.097 4.240 4.340 -0.007 0.000 0.208 171 L C 2.612 179.541 176.870 0.100 0.000 1.073 171 L CA 1.487 56.389 54.840 0.103 0.000 0.745 171 L CB -0.807 41.301 42.059 0.082 0.000 0.894 171 L HN 0.480 nan 8.230 nan 0.000 0.432 172 G N 0.208 109.067 108.800 0.099 0.000 2.442 172 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.219 172 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.219 172 G C 1.581 176.523 174.900 0.071 0.000 1.141 172 G CA 0.933 46.082 45.100 0.081 0.000 0.763 172 G HN 0.252 nan 8.290 nan 0.000 0.554 173 L N 1.420 122.690 121.223 0.079 0.000 2.017 173 L HA 0.146 4.482 4.340 -0.007 0.000 0.208 173 L C 3.008 179.930 176.870 0.086 0.000 1.073 173 L CA 2.362 57.244 54.840 0.070 0.000 0.745 173 L CB -0.889 41.225 42.059 0.093 0.000 0.894 173 L HN 0.215 nan 8.230 nan 0.000 0.432 174 A N -0.482 122.412 122.820 0.124 0.000 1.908 174 A HA -0.211 4.106 4.320 -0.007 0.000 0.218 174 A C 2.278 179.946 177.584 0.139 0.000 1.181 174 A CA 2.027 54.152 52.037 0.147 0.000 0.627 174 A CB -1.109 17.968 19.000 0.129 0.000 0.818 174 A HN 0.546 nan 8.150 nan 0.000 0.445 175 L N 0.297 121.590 121.223 0.116 0.000 2.017 175 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 175 L C 1.814 178.762 176.870 0.130 0.000 1.073 175 L CA 2.505 57.417 54.840 0.120 0.000 0.745 175 L CB -0.752 41.360 42.059 0.088 0.000 0.894 175 L HN 0.335 nan 8.230 nan 0.000 0.432 176 N N -1.072 117.667 118.700 0.065 0.000 2.188 176 N HA -0.179 4.557 4.740 -0.007 0.000 0.184 176 N C 1.690 177.132 175.510 -0.113 0.000 1.018 176 N CA 1.152 54.211 53.050 0.014 0.000 0.858 176 N CB -0.504 37.983 38.487 0.002 0.000 0.989 176 N HN 0.340 nan 8.380 nan 0.000 0.426 177 F N 1.904 121.566 119.950 -0.482 0.000 2.186 177 F HA -0.055 4.468 4.527 -0.008 0.000 0.299 177 F C 2.416 178.213 175.800 -0.005 0.000 1.090 177 F CA 0.993 58.647 58.000 -0.578 0.000 1.307 177 F CB -0.921 37.795 39.000 -0.474 0.000 1.019 177 F HN 0.060 nan 8.300 nan 0.000 0.489 178 S N -0.369 115.481 115.700 0.251 0.000 2.368 178 S HA -0.130 4.336 4.470 -0.007 0.000 0.224 178 S C 2.195 176.994 174.600 0.333 0.000 1.029 178 S CA 1.362 59.743 58.200 0.302 0.000 0.988 178 S CB -1.186 62.224 63.200 0.349 0.000 0.838 178 S HN 0.126 nan 8.310 nan 0.000 0.462 179 V N 1.389 121.531 119.914 0.379 0.000 2.343 179 V HA -0.108 4.008 4.120 -0.007 0.000 0.247 179 V C 2.137 178.414 176.094 0.306 0.000 1.051 179 V CA 2.039 64.569 62.300 0.383 0.000 1.036 179 V CB -1.157 30.870 31.823 0.341 0.000 0.654 179 V HN 0.544 nan 8.190 nan 0.000 0.451 180 F N 0.387 120.410 119.950 0.122 0.000 2.065 180 F HA -0.274 4.249 4.527 -0.007 0.000 0.298 180 F C 2.265 178.089 175.800 0.041 0.000 1.112 180 F CA 1.892 59.945 58.000 0.087 0.000 1.212 180 F CB -0.629 38.434 39.000 0.104 0.000 0.975 180 F HN 0.170 nan 8.300 nan 0.000 0.476 181 Y N -1.219 119.051 120.300 -0.049 0.000 2.165 181 Y HA -0.275 4.271 4.550 -0.007 0.000 0.286 181 Y C 2.429 178.153 175.900 -0.294 0.000 1.155 181 Y CA 2.174 60.123 58.100 -0.251 0.000 1.164 181 Y CB -1.282 37.073 38.460 -0.174 0.000 0.978 181 Y HN 0.280 nan 8.280 nan 0.000 0.513 182 Y N 0.416 120.587 120.300 -0.214 0.000 2.153 182 Y HA -0.164 4.381 4.550 -0.009 0.000 0.289 182 Y C 2.190 177.952 175.900 -0.230 0.000 1.127 182 Y CA 1.954 59.821 58.100 -0.389 0.000 1.131 182 Y CB -0.075 37.910 38.460 -0.792 0.000 0.995 182 Y HN 0.115 nan 8.280 nan 0.000 0.505 183 E N -0.931 119.292 120.200 0.039 0.000 2.140 183 E HA -0.061 4.285 4.350 -0.007 0.000 0.191 183 E C 1.778 178.335 176.600 -0.072 0.000 0.973 183 E CA 0.740 57.171 56.400 0.052 0.000 0.829 183 E CB 0.267 30.079 29.700 0.186 0.000 0.781 183 E HN 0.387 nan 8.360 nan 0.000 0.466 184 I N 0.424 120.882 120.570 -0.187 0.000 2.729 184 I HA -0.052 4.114 4.170 -0.007 0.000 0.256 184 I C 2.082 177.985 176.117 -0.356 0.000 1.115 184 I CA 0.870 62.007 61.300 -0.271 0.000 1.446 184 I CB -0.631 37.170 38.000 -0.332 0.000 1.176 184 I HN 0.078 nan 8.210 nan 0.000 0.446 185 L N 0.801 121.725 121.223 -0.499 0.000 2.591 185 L HA 0.093 4.429 4.340 -0.007 0.000 0.228 185 L C 0.428 177.161 176.870 -0.227 0.000 1.133 185 L CA 0.124 54.758 54.840 -0.345 0.000 0.880 185 L CB -0.544 41.308 42.059 -0.344 0.000 1.033 185 L HN 0.373 nan 8.230 nan 0.000 0.450 186 N N 0.521 119.058 118.700 -0.271 0.000 2.740 186 N HA -0.234 4.502 4.740 -0.007 0.000 0.248 186 N C -0.109 175.223 175.510 -0.297 0.000 1.062 186 N CA 0.831 53.701 53.050 -0.300 0.000 0.704 186 N CB -1.112 37.249 38.487 -0.209 0.000 0.968 186 N HN 0.185 nan 8.380 nan 0.000 0.547 187 S N -0.127 115.393 115.700 -0.299 0.000 2.130 187 S HA 0.430 4.896 4.470 -0.007 0.000 0.165 187 S C -1.406 173.028 174.600 -0.277 0.000 1.677 187 S CA -1.033 57.029 58.200 -0.230 0.000 1.227 187 S CB 0.805 63.934 63.200 -0.118 0.000 1.115 187 S HN 0.218 nan 8.310 nan 0.000 0.452 188 P HA -0.060 nan 4.420 nan 0.000 0.216 188 P C 1.333 178.556 177.300 -0.129 0.000 1.150 188 P CA 1.817 64.791 63.100 -0.209 0.000 0.837 188 P CB -0.223 31.395 31.700 -0.136 0.000 0.786 189 D N 0.986 121.303 120.400 -0.138 0.000 2.103 189 D HA -0.221 4.415 4.640 -0.007 0.000 0.190 189 D C 2.152 178.342 176.300 -0.182 0.000 0.997 189 D CA 1.659 55.585 54.000 -0.124 0.000 0.833 189 D CB -1.035 39.692 40.800 -0.122 0.000 0.961 189 D HN 0.223 nan 8.370 nan 0.000 0.447 190 R N -0.033 120.290 120.500 -0.296 0.000 2.092 190 R HA 0.139 4.475 4.340 -0.007 0.000 0.231 190 R C 2.919 178.937 176.300 -0.469 0.000 1.119 190 R CA 1.057 56.844 56.100 -0.520 0.000 0.970 190 R CB -0.252 29.483 30.300 -0.942 0.000 0.864 190 R HN 0.424 nan 8.270 nan 0.000 0.440 191 A N 0.674 123.318 122.820 -0.294 0.000 1.877 191 A HA -0.186 4.130 4.320 -0.007 0.000 0.216 191 A C 2.380 179.974 177.584 0.018 0.000 1.186 191 A CA 1.477 53.430 52.037 -0.141 0.000 0.620 191 A CB -0.846 17.946 19.000 -0.347 0.000 0.822 191 A HN 0.443 nan 8.150 nan 0.000 0.443 192 C N -1.292 118.030 119.300 0.037 0.000 2.440 192 C HA 0.032 4.488 4.460 -0.007 0.000 0.278 192 C C 3.489 178.517 174.990 0.064 0.000 1.295 192 C CA 1.408 60.528 59.018 0.169 0.000 1.738 192 C CB -1.584 26.243 27.740 0.144 0.000 1.987 192 C HN 0.767 nan 8.230 nan 0.000 0.492 193 R N 0.218 120.700 120.500 -0.031 0.000 2.081 193 R HA -0.067 4.269 4.340 -0.007 0.000 0.235 193 R C 1.899 178.178 176.300 -0.036 0.000 1.131 193 R CA 1.812 57.882 56.100 -0.051 0.000 0.960 193 R CB -1.276 28.958 30.300 -0.111 0.000 0.856 193 R HN 0.540 nan 8.270 nan 0.000 0.436 194 L N 0.162 121.344 121.223 -0.070 0.000 2.027 194 L HA 0.129 4.465 4.340 -0.007 0.000 0.206 194 L C 2.779 179.681 176.870 0.053 0.000 1.074 194 L CA 2.209 57.025 54.840 -0.041 0.000 0.745 194 L CB -0.834 41.161 42.059 -0.107 0.000 0.898 194 L HN 0.429 nan 8.230 nan 0.000 0.433 195 A N -0.572 122.315 122.820 0.112 0.000 1.877 195 A HA -0.241 4.075 4.320 -0.007 0.000 0.216 195 A C 2.365 180.023 177.584 0.124 0.000 1.186 195 A CA 1.917 54.043 52.037 0.148 0.000 0.620 195 A CB -0.619 18.509 19.000 0.214 0.000 0.822 195 A HN 0.426 nan 8.150 nan 0.000 0.443 196 K N 0.222 120.672 120.400 0.084 0.000 2.097 196 K HA 0.032 4.349 4.320 -0.007 0.000 0.206 196 K C 1.957 178.632 176.600 0.125 0.000 1.049 196 K CA 1.603 57.932 56.287 0.071 0.000 0.933 196 K CB -0.541 31.974 32.500 0.024 0.000 0.717 196 K HN 0.320 nan 8.250 nan 0.000 0.442 197 A N 0.577 123.449 122.820 0.086 0.000 1.877 197 A HA -0.037 4.279 4.320 -0.007 0.000 0.216 197 A C 2.400 180.045 177.584 0.103 0.000 1.186 197 A CA 2.011 54.094 52.037 0.077 0.000 0.620 197 A CB -1.166 17.857 19.000 0.038 0.000 0.822 197 A HN 0.418 nan 8.150 nan 0.000 0.443 198 A N -1.188 121.701 122.820 0.114 0.000 1.877 198 A HA -0.082 4.234 4.320 -0.007 0.000 0.216 198 A C 2.098 179.761 177.584 0.132 0.000 1.186 198 A CA 1.640 53.746 52.037 0.114 0.000 0.620 198 A CB -0.784 18.288 19.000 0.120 0.000 0.822 198 A HN 0.674 nan 8.150 nan 0.000 0.443 199 F N 1.042 121.008 119.950 0.026 0.000 2.069 199 F HA -0.226 4.297 4.527 -0.006 0.000 0.298 199 F C 1.850 177.660 175.800 0.017 0.000 1.113 199 F CA 2.273 60.284 58.000 0.018 0.000 1.214 199 F CB -0.124 38.882 39.000 0.009 0.000 0.978 199 F HN 0.228 nan 8.300 nan 0.000 0.474 200 D N 0.231 120.801 120.400 0.283 0.000 2.178 200 D HA -0.155 4.481 4.640 -0.007 0.000 0.201 200 D C 1.826 178.147 176.300 0.035 0.000 0.980 200 D CA 1.343 55.441 54.000 0.162 0.000 0.842 200 D CB -0.478 40.417 40.800 0.159 0.000 0.948 200 D HN 0.353 nan 8.370 nan 0.000 0.472 201 D N 0.147 120.566 120.400 0.033 0.000 2.144 201 D HA -0.041 4.595 4.640 -0.007 0.000 0.200 201 D C 2.001 178.286 176.300 -0.025 0.000 0.978 201 D CA 1.035 55.042 54.000 0.012 0.000 0.833 201 D CB -0.207 40.610 40.800 0.029 0.000 0.961 201 D HN 0.125 nan 8.370 nan 0.000 0.470 202 A N 1.139 123.919 122.820 -0.066 0.000 1.873 202 A HA -0.131 4.185 4.320 -0.007 0.000 0.215 202 A C 2.157 179.651 177.584 -0.150 0.000 1.186 202 A CA 0.745 52.715 52.037 -0.110 0.000 0.616 202 A CB -0.511 18.394 19.000 -0.159 0.000 0.823 202 A HN 0.104 nan 8.150 nan 0.000 0.442 203 I N 0.219 120.654 120.570 -0.226 0.000 2.194 203 I HA -0.278 3.889 4.170 -0.007 0.000 0.246 203 I C 2.819 178.887 176.117 -0.081 0.000 1.093 203 I CA 1.590 62.780 61.300 -0.184 0.000 1.355 203 I CB -1.508 36.393 38.000 -0.166 0.000 1.046 203 I HN 0.375 nan 8.210 nan 0.000 0.413 204 A N -0.375 122.415 122.820 -0.050 0.000 2.121 204 A HA -0.113 4.203 4.320 -0.007 0.000 0.218 204 A C 1.518 179.088 177.584 -0.022 0.000 1.154 204 A CA 1.054 53.078 52.037 -0.022 0.000 0.679 204 A CB -0.339 18.658 19.000 -0.006 0.000 0.795 204 A HN 0.520 nan 8.150 nan 0.000 0.458 205 E N -0.759 119.422 120.200 -0.030 0.000 3.575 205 E HA 0.293 4.639 4.350 -0.007 0.000 0.201 205 E C 0.331 176.914 176.600 -0.028 0.000 0.999 205 E CA -0.183 56.205 56.400 -0.020 0.000 1.315 205 E CB 0.366 30.062 29.700 -0.007 0.000 1.146 205 E HN 0.449 nan 8.360 nan 0.000 0.453 206 L N 1.289 122.488 121.223 -0.040 0.000 2.265 206 L HA -0.180 4.156 4.340 -0.007 0.000 0.215 206 L C 1.963 178.811 176.870 -0.037 0.000 1.117 206 L CA 1.146 55.958 54.840 -0.047 0.000 0.782 206 L CB -0.208 41.816 42.059 -0.057 0.000 0.914 206 L HN 0.334 nan 8.230 nan 0.000 0.441 207 D N -1.201 119.181 120.400 -0.030 0.000 2.384 207 D HA -0.176 4.460 4.640 -0.007 0.000 0.222 207 D C 1.645 177.935 176.300 -0.016 0.000 0.976 207 D CA 1.430 55.415 54.000 -0.026 0.000 0.915 207 D CB -0.448 40.340 40.800 -0.021 0.000 0.896 207 D HN 0.374 nan 8.370 nan 0.000 0.523 208 T N -2.164 112.386 114.554 -0.008 0.000 3.107 208 T HA 0.162 4.508 4.350 -0.007 0.000 0.249 208 T C 1.161 175.867 174.700 0.010 0.000 1.096 208 T CA -0.532 61.573 62.100 0.008 0.000 1.012 208 T CB -0.346 68.534 68.868 0.021 0.000 0.977 208 T HN 0.048 nan 8.240 nan 0.000 0.527 209 L N 2.598 123.820 121.223 -0.002 0.000 2.514 209 L HA 0.205 4.542 4.340 -0.007 0.000 0.280 209 L C 0.797 177.680 176.870 0.022 0.000 1.223 209 L CA -0.194 54.653 54.840 0.011 0.000 0.864 209 L CB 0.503 42.564 42.059 0.004 0.000 1.118 209 L HN 0.246 nan 8.230 nan 0.000 0.494 210 S N 1.538 117.266 115.700 0.047 0.000 2.525 210 S HA 0.159 4.625 4.470 -0.007 0.000 0.290 210 S C 1.036 175.735 174.600 0.165 0.000 1.152 210 S CA -0.852 57.382 58.200 0.058 0.000 1.072 210 S CB 1.327 64.530 63.200 0.006 0.000 1.027 210 S HN 0.708 nan 8.310 nan 0.000 0.500 211 E N 3.456 123.743 120.200 0.145 0.000 2.171 211 E HA -0.224 4.122 4.350 -0.007 0.000 0.197 211 E C 0.835 177.561 176.600 0.211 0.000 0.997 211 E CA 1.397 57.946 56.400 0.248 0.000 0.810 211 E CB -0.441 29.334 29.700 0.124 0.000 0.738 211 E HN 0.781 nan 8.360 nan 0.000 0.467 212 E N 0.708 120.957 120.200 0.082 0.000 2.204 212 E HA -0.062 4.284 4.350 -0.007 0.000 0.194 212 E C 1.446 178.008 176.600 -0.063 0.000 0.989 212 E CA 1.528 57.930 56.400 0.004 0.000 0.824 212 E CB 0.069 29.764 29.700 -0.009 0.000 0.756 212 E HN 0.515 nan 8.360 nan 0.000 0.477 213 S N -1.194 114.472 115.700 -0.057 0.000 2.911 213 S HA 0.015 4.481 4.470 -0.007 0.000 0.261 213 S C 1.482 176.018 174.600 -0.106 0.000 1.021 213 S CA -0.426 57.703 58.200 -0.119 0.000 1.222 213 S CB -0.809 62.306 63.200 -0.143 0.000 1.171 213 S HN 0.300 nan 8.310 nan 0.000 0.669 214 Y N 2.054 122.324 120.300 -0.050 0.000 2.256 214 Y HA 0.042 4.588 4.550 -0.006 0.000 0.288 214 Y C 2.049 177.931 175.900 -0.030 0.000 1.155 214 Y CA 1.156 59.230 58.100 -0.043 0.000 1.203 214 Y CB -0.983 37.455 38.460 -0.035 0.000 0.980 214 Y HN 0.150 nan 8.280 nan 0.000 0.530 215 K N 0.302 120.409 120.400 -0.489 0.000 2.097 215 K HA -0.114 4.202 4.320 -0.007 0.000 0.205 215 K C 1.530 178.063 176.600 -0.113 0.000 1.050 215 K CA 1.403 57.538 56.287 -0.254 0.000 0.938 215 K CB -0.691 31.609 32.500 -0.333 0.000 0.718 215 K HN 0.609 nan 8.250 nan 0.000 0.442 216 D N 0.310 120.639 120.400 -0.118 0.000 2.117 216 D HA -0.047 4.589 4.640 -0.007 0.000 0.198 216 D C 2.004 178.293 176.300 -0.019 0.000 0.982 216 D CA 1.377 55.345 54.000 -0.053 0.000 0.828 216 D CB -0.331 40.440 40.800 -0.049 0.000 0.967 216 D HN 0.172 nan 8.370 nan 0.000 0.464 217 S N 0.191 115.880 115.700 -0.018 0.000 2.368 217 S HA -0.116 4.350 4.470 -0.007 0.000 0.225 217 S C 2.133 176.740 174.600 0.012 0.000 1.030 217 S CA 1.316 59.518 58.200 0.003 0.000 0.999 217 S CB -0.342 62.862 63.200 0.007 0.000 0.844 217 S HN 0.299 nan 8.310 nan 0.000 0.459 218 T N 2.643 117.211 114.554 0.024 0.000 2.746 218 T HA -0.045 4.301 4.350 -0.007 0.000 0.267 218 T C 1.785 176.504 174.700 0.030 0.000 1.039 218 T CA 1.155 63.274 62.100 0.031 0.000 1.142 218 T CB -0.440 68.463 68.868 0.057 0.000 0.866 218 T HN 0.226 nan 8.240 nan 0.000 0.444 219 L N 1.094 122.329 121.223 0.019 0.000 2.017 219 L HA 0.033 4.369 4.340 -0.007 0.000 0.208 219 L C 2.108 178.996 176.870 0.031 0.000 1.073 219 L CA 1.608 56.460 54.840 0.020 0.000 0.745 219 L CB -0.646 41.418 42.059 0.007 0.000 0.894 219 L HN 0.260 nan 8.230 nan 0.000 0.432 220 I N -1.114 119.476 120.570 0.034 0.000 2.252 220 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 220 I C 2.394 178.554 176.117 0.073 0.000 1.102 220 I CA 1.042 62.371 61.300 0.048 0.000 1.385 220 I CB -0.381 37.650 38.000 0.052 0.000 1.064 220 I HN 0.291 nan 8.210 nan 0.000 0.414 221 M N -0.121 119.524 119.600 0.075 0.000 2.108 221 M HA -0.253 4.223 4.480 -0.007 0.000 0.261 221 M C 2.410 178.848 176.300 0.231 0.000 1.066 221 M CA 1.774 57.160 55.300 0.144 0.000 1.107 221 M CB -1.112 31.485 32.600 -0.005 0.000 1.356 221 M HN 0.240 nan 8.290 nan 0.000 0.406 222 Q N 0.834 120.712 119.800 0.130 0.000 2.124 222 Q HA -0.058 4.278 4.340 -0.007 0.000 0.202 222 Q C 1.934 177.950 176.000 0.026 0.000 0.977 222 Q CA 1.508 57.362 55.803 0.086 0.000 0.850 222 Q CB -0.388 28.379 28.738 0.048 0.000 0.901 222 Q HN 0.556 nan 8.270 nan 0.000 0.429 223 L N -0.581 120.653 121.223 0.019 0.000 2.093 223 L HA -0.144 4.193 4.340 -0.007 0.000 0.208 223 L C 2.299 179.124 176.870 -0.075 0.000 1.085 223 L CA 0.783 55.604 54.840 -0.031 0.000 0.755 223 L CB -0.501 41.552 42.059 -0.010 0.000 0.904 223 L HN 0.278 nan 8.230 nan 0.000 0.435 224 L N -0.269 120.953 121.223 -0.002 0.000 2.012 224 L HA -0.260 4.076 4.340 -0.007 0.000 0.210 224 L C 2.878 179.655 176.870 -0.155 0.000 1.073 224 L CA 1.477 56.304 54.840 -0.023 0.000 0.748 224 L CB -0.537 41.620 42.059 0.162 0.000 0.891 224 L HN 0.283 nan 8.230 nan 0.000 0.431 225 R N 0.054 120.474 120.500 -0.132 0.000 2.081 225 R HA -0.174 4.162 4.340 -0.007 0.000 0.235 225 R C 1.882 178.029 176.300 -0.254 0.000 1.131 225 R CA 1.826 57.761 56.100 -0.275 0.000 0.960 225 R CB -0.149 30.027 30.300 -0.205 0.000 0.856 225 R HN 0.314 nan 8.270 nan 0.000 0.436 226 D N 0.423 120.698 120.400 -0.208 0.000 2.097 226 D HA -0.146 4.490 4.640 -0.007 0.000 0.195 226 D C 1.566 177.634 176.300 -0.387 0.000 0.989 226 D CA 1.125 54.986 54.000 -0.231 0.000 0.827 226 D CB -0.452 40.244 40.800 -0.173 0.000 0.966 226 D HN 0.242 nan 8.370 nan 0.000 0.456 227 N N 0.498 118.875 118.700 -0.538 0.000 2.084 227 N HA -0.090 4.646 4.740 -0.007 0.000 0.190 227 N C 2.097 176.877 175.510 -1.217 0.000 1.030 227 N CA 0.401 52.799 53.050 -1.086 0.000 0.849 227 N CB -0.528 37.146 38.487 -1.356 0.000 1.012 227 N HN 0.220 nan 8.380 nan 0.000 0.423 228 L N 0.515 121.328 121.223 -0.684 0.000 2.079 228 L HA -0.188 4.148 4.340 -0.007 0.000 0.210 228 L C 2.143 178.868 176.870 -0.242 0.000 1.081 228 L CA 1.160 55.803 54.840 -0.328 0.000 0.752 228 L CB -0.747 41.175 42.059 -0.228 0.000 0.896 228 L HN 0.193 nan 8.230 nan 0.000 0.433 229 T N 0.040 114.428 114.554 -0.277 0.000 2.708 229 T HA -0.221 4.125 4.350 -0.007 0.000 0.266 229 T C 1.818 176.421 174.700 -0.161 0.000 1.037 229 T CA 1.515 63.505 62.100 -0.183 0.000 1.146 229 T CB -0.300 68.469 68.868 -0.165 0.000 0.865 229 T HN 0.145 nan 8.240 nan 0.000 0.435 230 L N 0.123 121.183 121.223 -0.271 0.000 2.012 230 L HA -0.073 4.263 4.340 -0.007 0.000 0.210 230 L C 1.975 178.829 176.870 -0.025 0.000 1.073 230 L CA 1.733 56.451 54.840 -0.204 0.000 0.748 230 L CB -0.701 41.141 42.059 -0.361 0.000 0.891 230 L HN 0.378 nan 8.230 nan 0.000 0.431 231 W N -0.137 121.076 121.300 -0.145 0.000 2.678 231 W HA 0.129 4.784 4.660 -0.010 0.000 0.256 231 W C 1.335 177.846 176.519 -0.013 0.000 1.280 231 W CA 0.754 58.035 57.345 -0.106 0.000 1.345 231 W CB -1.799 27.552 29.460 -0.182 0.000 1.118 231 W HN 0.330 nan 8.180 nan 0.000 0.629 232 T N 0.000 114.649 114.554 0.158 0.000 3.816 232 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 232 T CA 0.000 62.157 62.100 0.096 0.000 1.349 232 T CB 0.000 68.902 68.868 0.056 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658