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 2wcd_1_L DATA FIRST_RESID 8 DATA SEQUENCE KTVEVVKNAI ETADGALDLY NKYLDQVIPW QTFDETIKEL SRFKQEYSQA DATA SEQUENCE ASVLVGDIKT LLMDSQDKYF EATQTVYEWC GVATQLLAAY ILLFDEYNEK DATA SEQUENCE KASAQKDILI KVLDDGITKL NEAQKSLLVS SQSFNNASGK LLALDSQLTN DATA SEQUENCE DFSEKSSYFQ SQVDKIRKEA YAGAAAGVVA GPFGLIISYS IAAGVVEGKL DATA SEQUENCE IPELKNKLKS VQNFFTTLSN TVKQANKDID AAKLKLTTEI AAIGEIKTET DATA SEQUENCE ETTRFYVDYD DLMLSLLKEA AKKMINTCNE YQKRH 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.599 176.600 -0.001 0.000 0.988 8 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 8 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 9 T N -0.517 114.037 114.554 -0.002 0.000 3.026 9 T HA 0.034 4.384 4.350 -0.001 0.000 0.245 9 T C 1.484 176.182 174.700 -0.002 0.000 1.004 9 T CA 0.603 62.701 62.100 -0.002 0.000 1.069 9 T CB 0.581 69.448 68.868 -0.002 0.000 1.005 9 T HN 0.041 nan 8.240 nan 0.000 0.472 10 V N 1.861 121.774 119.914 -0.002 0.000 2.871 10 V HA 0.044 4.163 4.120 -0.001 0.000 0.256 10 V C 2.289 178.382 176.094 -0.002 0.000 1.082 10 V CA 1.549 63.847 62.300 -0.002 0.000 1.105 10 V CB -0.241 31.581 31.823 -0.002 0.000 0.713 10 V HN 0.501 nan 8.190 nan 0.000 0.473 11 E N -0.381 119.818 120.200 -0.001 0.000 2.333 11 E HA -0.187 4.162 4.350 -0.001 0.000 0.200 11 E C 2.023 178.622 176.600 -0.002 0.000 1.010 11 E CA 1.449 57.848 56.400 -0.001 0.000 0.841 11 E CB 0.068 29.768 29.700 -0.001 0.000 0.757 11 E HN 0.557 nan 8.360 nan 0.000 0.508 12 V N 0.047 119.960 119.914 -0.002 0.000 2.307 12 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 12 V C 2.372 178.464 176.094 -0.003 0.000 1.045 12 V CA 1.358 63.656 62.300 -0.003 0.000 1.024 12 V CB -0.159 31.662 31.823 -0.003 0.000 0.651 12 V HN 0.192 nan 8.190 nan 0.000 0.449 13 V N 0.602 120.514 119.914 -0.003 0.000 2.255 13 V HA -0.361 3.759 4.120 -0.001 0.000 0.247 13 V C 2.401 178.494 176.094 -0.003 0.000 1.051 13 V CA 2.621 64.919 62.300 -0.004 0.000 1.018 13 V CB -0.889 30.932 31.823 -0.004 0.000 0.641 13 V HN 0.663 nan 8.190 nan 0.000 0.445 14 K N 0.890 121.289 120.400 -0.002 0.000 2.001 14 K HA -0.325 3.995 4.320 -0.001 0.000 0.214 14 K C 2.074 178.674 176.600 -0.001 0.000 1.050 14 K CA 2.531 58.818 56.287 -0.001 0.000 0.934 14 K CB -0.488 32.012 32.500 -0.000 0.000 0.718 14 K HN 0.413 nan 8.250 nan 0.000 0.443 15 N N 0.192 118.891 118.700 -0.001 0.000 2.137 15 N HA -0.155 4.584 4.740 -0.001 0.000 0.190 15 N C 1.551 177.061 175.510 -0.001 0.000 1.017 15 N CA 1.737 54.787 53.050 -0.000 0.000 0.859 15 N CB -0.337 38.149 38.487 -0.001 0.000 1.002 15 N HN 0.425 nan 8.380 nan 0.000 0.428 16 A N -0.142 122.677 122.820 -0.003 0.000 1.929 16 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 16 A C 2.224 179.806 177.584 -0.004 0.000 1.176 16 A CA 0.788 52.822 52.037 -0.004 0.000 0.628 16 A CB -0.614 18.382 19.000 -0.006 0.000 0.816 16 A HN 0.285 nan 8.150 nan 0.000 0.444 17 I N 0.596 121.164 120.570 -0.003 0.000 2.151 17 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 17 I C 2.346 178.463 176.117 0.000 0.000 1.080 17 I CA 1.896 63.195 61.300 -0.002 0.000 1.339 17 I CB -0.350 37.650 38.000 -0.001 0.000 1.039 17 I HN 0.448 nan 8.210 nan 0.000 0.409 18 E N -1.004 119.197 120.200 0.002 0.000 2.106 18 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 18 E C 2.092 178.695 176.600 0.005 0.000 0.984 18 E CA 1.645 58.048 56.400 0.004 0.000 0.806 18 E CB -0.266 29.437 29.700 0.004 0.000 0.750 18 E HN 0.486 nan 8.360 nan 0.000 0.458 19 T N 1.205 115.760 114.554 0.002 0.000 2.684 19 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 19 T C 2.048 176.750 174.700 0.002 0.000 1.036 19 T CA 1.423 63.524 62.100 0.002 0.000 1.148 19 T CB -0.240 68.627 68.868 -0.001 0.000 0.863 19 T HN 0.263 nan 8.240 nan 0.000 0.436 20 A N 1.396 124.215 122.820 -0.001 0.000 1.972 20 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 20 A C 2.137 179.724 177.584 0.005 0.000 1.169 20 A CA 1.824 53.859 52.037 -0.004 0.000 0.635 20 A CB -0.672 18.322 19.000 -0.010 0.000 0.810 20 A HN 0.437 nan 8.150 nan 0.000 0.446 21 D N -0.136 120.270 120.400 0.009 0.000 2.081 21 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 21 D C 2.133 178.449 176.300 0.027 0.000 0.986 21 D CA 1.859 55.869 54.000 0.017 0.000 0.837 21 D CB -0.804 40.005 40.800 0.015 0.000 0.985 21 D HN 0.277 nan 8.370 nan 0.000 0.448 22 G N 0.208 109.023 108.800 0.024 0.000 2.499 22 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.221 22 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.221 22 G C 1.605 176.530 174.900 0.042 0.000 1.109 22 G CA 1.509 46.627 45.100 0.031 0.000 0.749 22 G HN 0.478 nan 8.290 nan 0.000 0.568 23 A N 0.760 123.601 122.820 0.034 0.000 1.835 23 A HA 0.050 4.369 4.320 -0.001 0.000 0.215 23 A C 2.395 180.031 177.584 0.087 0.000 1.199 23 A CA 1.315 53.376 52.037 0.040 0.000 0.615 23 A CB -0.667 18.336 19.000 0.005 0.000 0.838 23 A HN 0.325 nan 8.150 nan 0.000 0.444 24 L N -0.429 120.842 121.223 0.080 0.000 1.991 24 L HA -0.346 3.993 4.340 -0.001 0.000 0.221 24 L C 2.406 179.387 176.870 0.185 0.000 1.079 24 L CA 2.138 57.071 54.840 0.155 0.000 0.778 24 L CB -0.896 41.225 42.059 0.102 0.000 0.893 24 L HN 0.428 nan 8.230 nan 0.000 0.437 25 D N -0.310 120.155 120.400 0.108 0.000 2.137 25 D HA -0.273 4.367 4.640 -0.001 0.000 0.189 25 D C 1.898 178.256 176.300 0.097 0.000 0.998 25 D CA 1.536 55.586 54.000 0.083 0.000 0.839 25 D CB -0.535 40.299 40.800 0.056 0.000 0.962 25 D HN 0.188 nan 8.370 nan 0.000 0.446 26 L N -0.236 121.049 121.223 0.103 0.000 2.081 26 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 26 L C 2.225 179.200 176.870 0.176 0.000 1.080 26 L CA 1.565 56.472 54.840 0.112 0.000 0.754 26 L CB -0.725 41.386 42.059 0.086 0.000 0.893 26 L HN 0.111 nan 8.230 nan 0.000 0.433 27 Y N 0.907 121.247 120.300 0.066 0.000 2.030 27 Y HA -0.332 4.218 4.550 -0.001 0.000 0.274 27 Y C 2.262 178.224 175.900 0.103 0.000 1.153 27 Y CA 2.324 60.477 58.100 0.088 0.000 1.115 27 Y CB -0.925 37.566 38.460 0.052 0.000 0.969 27 Y HN 0.449 nan 8.280 nan 0.000 0.488 28 N N 0.121 118.742 118.700 -0.131 0.000 2.025 28 N HA -0.235 4.505 4.740 -0.001 0.000 0.194 28 N C 1.915 177.359 175.510 -0.110 0.000 1.044 28 N CA 1.522 54.432 53.050 -0.233 0.000 0.851 28 N CB -0.413 38.021 38.487 -0.088 0.000 1.036 28 N HN 0.283 nan 8.380 nan 0.000 0.422 29 K N 0.089 120.485 120.400 -0.006 0.000 2.148 29 K HA -0.327 3.993 4.320 -0.001 0.000 0.213 29 K C 2.029 178.664 176.600 0.058 0.000 1.050 29 K CA 1.734 58.039 56.287 0.031 0.000 0.932 29 K CB -0.273 32.265 32.500 0.063 0.000 0.717 29 K HN 0.309 nan 8.250 nan 0.000 0.462 30 Y N 0.434 120.703 120.300 -0.052 0.000 2.206 30 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 30 Y C 1.893 177.745 175.900 -0.081 0.000 1.123 30 Y CA 1.031 59.106 58.100 -0.041 0.000 1.142 30 Y CB -0.489 37.968 38.460 -0.005 0.000 1.006 30 Y HN 0.094 nan 8.280 nan 0.000 0.518 31 L N 0.799 121.861 121.223 -0.269 0.000 2.081 31 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 31 L C 1.750 178.441 176.870 -0.298 0.000 1.080 31 L CA 2.214 56.819 54.840 -0.392 0.000 0.754 31 L CB -0.882 40.867 42.059 -0.516 0.000 0.893 31 L HN 0.232 nan 8.230 nan 0.000 0.433 32 D N -1.161 119.117 120.400 -0.204 0.000 2.091 32 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 32 D C 2.160 178.389 176.300 -0.118 0.000 0.980 32 D CA 1.088 55.019 54.000 -0.116 0.000 0.831 32 D CB -0.201 40.562 40.800 -0.061 0.000 0.987 32 D HN 0.477 nan 8.370 nan 0.000 0.460 33 Q N 0.261 119.982 119.800 -0.132 0.000 2.197 33 Q HA -0.117 4.223 4.340 -0.001 0.000 0.207 33 Q C 2.212 178.098 176.000 -0.190 0.000 0.984 33 Q CA 0.844 56.577 55.803 -0.117 0.000 0.869 33 Q CB 0.076 28.784 28.738 -0.050 0.000 0.906 33 Q HN 0.187 nan 8.270 nan 0.000 0.426 34 V N 0.307 120.019 119.914 -0.337 0.000 2.535 34 V HA -0.042 4.078 4.120 -0.001 0.000 0.246 34 V C 1.123 177.109 176.094 -0.179 0.000 1.045 34 V CA 0.964 63.065 62.300 -0.331 0.000 1.058 34 V CB 0.244 31.739 31.823 -0.547 0.000 0.689 34 V HN 0.206 nan 8.190 nan 0.000 0.461 35 I N 1.623 122.107 120.570 -0.142 0.000 2.464 35 I HA 0.278 4.448 4.170 -0.001 0.000 0.277 35 I C -2.510 173.620 176.117 0.022 0.000 1.040 35 I CA -1.689 59.583 61.300 -0.047 0.000 1.153 35 I CB 1.768 39.758 38.000 -0.017 0.000 1.274 35 I HN 0.116 nan 8.210 nan 0.000 0.469 36 P HA -0.050 nan 4.420 nan 0.000 0.232 36 P C 0.929 178.289 177.300 0.100 0.000 1.738 36 P CA 0.140 63.251 63.100 0.018 0.000 0.948 36 P CB -0.199 31.469 31.700 -0.053 0.000 1.943 37 W N 0.972 122.259 121.300 -0.022 0.000 2.363 37 W HA -0.195 4.465 4.660 -0.001 0.000 0.296 37 W C 1.714 178.296 176.519 0.105 0.000 1.212 37 W CA 1.437 58.812 57.345 0.051 0.000 1.260 37 W CB -0.273 29.189 29.460 0.003 0.000 1.131 37 W HN 0.187 nan 8.180 nan 0.000 0.530 38 Q N 0.091 120.031 119.800 0.233 0.000 1.985 38 Q HA -0.204 4.136 4.340 -0.001 0.000 0.207 38 Q C 2.160 178.189 176.000 0.048 0.000 0.996 38 Q CA 3.484 59.364 55.803 0.129 0.000 0.851 38 Q CB -0.940 27.848 28.738 0.083 0.000 0.921 38 Q HN -0.023 nan 8.270 nan 0.000 0.418 39 T N 0.339 114.905 114.554 0.019 0.000 2.720 39 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 39 T C 1.347 176.006 174.700 -0.070 0.000 1.037 39 T CA 1.311 63.390 62.100 -0.034 0.000 1.144 39 T CB -0.548 68.284 68.868 -0.060 0.000 0.864 39 T HN 0.391 nan 8.240 nan 0.000 0.444 40 F N 2.363 122.171 119.950 -0.236 0.000 2.051 40 F HA -0.136 4.390 4.527 -0.001 0.000 0.296 40 F C 2.252 177.864 175.800 -0.315 0.000 1.122 40 F CA 1.743 59.538 58.000 -0.342 0.000 1.201 40 F CB -0.497 38.167 39.000 -0.559 0.000 0.978 40 F HN 0.036 nan 8.300 nan 0.000 0.472 41 D N 0.369 120.589 120.400 -0.300 0.000 2.106 41 D HA -0.224 4.415 4.640 -0.001 0.000 0.191 41 D C 2.086 178.259 176.300 -0.211 0.000 0.997 41 D CA 1.941 55.776 54.000 -0.274 0.000 0.834 41 D CB -0.355 40.441 40.800 -0.005 0.000 0.956 41 D HN 0.554 nan 8.370 nan 0.000 0.448 42 E N -0.555 119.582 120.200 -0.106 0.000 2.070 42 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 42 E C 2.107 178.674 176.600 -0.055 0.000 1.004 42 E CA 1.563 57.933 56.400 -0.051 0.000 0.805 42 E CB -0.284 29.410 29.700 -0.010 0.000 0.744 42 E HN 0.221 nan 8.360 nan 0.000 0.451 43 T N 0.735 115.218 114.554 -0.119 0.000 2.759 43 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 43 T C 1.782 176.422 174.700 -0.101 0.000 1.042 43 T CA 0.699 62.749 62.100 -0.083 0.000 1.140 43 T CB -0.044 68.680 68.868 -0.240 0.000 0.864 43 T HN 0.057 nan 8.240 nan 0.000 0.455 44 I N 0.785 121.175 120.570 -0.300 0.000 2.142 44 I HA -0.114 4.055 4.170 -0.001 0.000 0.240 44 I C 2.497 178.548 176.117 -0.110 0.000 1.078 44 I CA 1.549 62.685 61.300 -0.273 0.000 1.343 44 I CB -0.824 36.904 38.000 -0.454 0.000 1.046 44 I HN 0.315 nan 8.210 nan 0.000 0.405 45 K N 0.604 120.950 120.400 -0.089 0.000 1.987 45 K HA -0.283 4.036 4.320 -0.001 0.000 0.216 45 K C 1.991 178.590 176.600 -0.001 0.000 1.051 45 K CA 2.201 58.468 56.287 -0.033 0.000 0.942 45 K CB -0.308 32.179 32.500 -0.022 0.000 0.722 45 K HN 0.212 nan 8.250 nan 0.000 0.444 46 E N 1.067 121.272 120.200 0.009 0.000 2.130 46 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 46 E C 1.657 178.270 176.600 0.023 0.000 0.998 46 E CA 1.577 57.970 56.400 -0.011 0.000 0.806 46 E CB -0.072 29.573 29.700 -0.091 0.000 0.738 46 E HN 0.282 nan 8.360 nan 0.000 0.459 47 L N -0.980 120.284 121.223 0.068 0.000 2.558 47 L HA 0.280 4.619 4.340 -0.001 0.000 0.225 47 L C 1.916 178.852 176.870 0.110 0.000 1.128 47 L CA 1.347 56.246 54.840 0.097 0.000 0.868 47 L CB -0.414 41.705 42.059 0.100 0.000 1.006 47 L HN 0.057 nan 8.230 nan 0.000 0.454 48 S N 0.327 116.063 115.700 0.061 0.000 2.377 48 S HA -0.120 4.349 4.470 -0.001 0.000 0.223 48 S C 2.188 176.823 174.600 0.059 0.000 1.030 48 S CA 0.855 59.078 58.200 0.039 0.000 0.970 48 S CB -0.344 62.855 63.200 -0.001 0.000 0.830 48 S HN 0.666 nan 8.310 nan 0.000 0.473 49 R N -0.145 120.393 120.500 0.063 0.000 2.096 49 R HA -0.182 4.158 4.340 -0.001 0.000 0.240 49 R C 2.100 178.474 176.300 0.123 0.000 1.139 49 R CA 2.008 58.145 56.100 0.063 0.000 0.952 49 R CB -0.968 29.359 30.300 0.046 0.000 0.854 49 R HN 0.537 nan 8.270 nan 0.000 0.436 50 F N 1.821 121.797 119.950 0.043 0.000 2.027 50 F HA -0.306 4.221 4.527 -0.001 0.000 0.297 50 F C 2.530 178.412 175.800 0.136 0.000 1.129 50 F CA 2.477 60.549 58.000 0.120 0.000 1.195 50 F CB -0.370 38.682 39.000 0.087 0.000 0.960 50 F HN 0.008 nan 8.300 nan 0.000 0.485 51 K N -0.335 120.278 120.400 0.356 0.000 2.127 51 K HA -0.327 3.993 4.320 -0.001 0.000 0.208 51 K C 2.163 178.614 176.600 -0.247 0.000 1.047 51 K CA 1.913 58.146 56.287 -0.090 0.000 0.927 51 K CB -0.269 32.116 32.500 -0.192 0.000 0.716 51 K HN 0.431 nan 8.250 nan 0.000 0.450 52 Q N 1.003 120.751 119.800 -0.086 0.000 1.922 52 Q HA -0.136 4.203 4.340 -0.001 0.000 0.201 52 Q C 1.562 177.539 176.000 -0.038 0.000 0.979 52 Q CA 2.082 57.841 55.803 -0.073 0.000 0.841 52 Q CB -0.161 28.555 28.738 -0.036 0.000 0.903 52 Q HN 0.312 nan 8.270 nan 0.000 0.431 53 E N -0.846 119.341 120.200 -0.023 0.000 2.108 53 E HA -0.278 4.071 4.350 -0.001 0.000 0.203 53 E C 2.016 178.548 176.600 -0.113 0.000 1.022 53 E CA 1.807 58.167 56.400 -0.068 0.000 0.823 53 E CB -0.387 29.267 29.700 -0.076 0.000 0.744 53 E HN 0.464 nan 8.360 nan 0.000 0.456 54 Y N 0.401 120.618 120.300 -0.137 0.000 2.220 54 Y HA -0.200 4.350 4.550 -0.001 0.000 0.291 54 Y C 2.950 178.893 175.900 0.071 0.000 1.129 54 Y CA 1.210 59.275 58.100 -0.058 0.000 1.161 54 Y CB -0.293 38.106 38.460 -0.102 0.000 0.997 54 Y HN 0.007 nan 8.280 nan 0.000 0.522 55 S N 0.073 115.918 115.700 0.242 0.000 2.369 55 S HA -0.389 4.081 4.470 -0.001 0.000 0.225 55 S C 2.137 176.780 174.600 0.071 0.000 1.043 55 S CA 2.053 60.356 58.200 0.172 0.000 1.074 55 S CB -0.504 62.701 63.200 0.008 0.000 0.962 55 S HN 0.540 nan 8.310 nan 0.000 0.433 56 Q N 1.300 121.105 119.800 0.009 0.000 1.978 56 Q HA -0.155 4.184 4.340 -0.001 0.000 0.211 56 Q C 2.138 178.119 176.000 -0.032 0.000 1.013 56 Q CA 2.779 58.569 55.803 -0.023 0.000 0.869 56 Q CB -1.259 27.449 28.738 -0.050 0.000 0.953 56 Q HN 0.605 nan 8.270 nan 0.000 0.415 57 A N 0.509 123.285 122.820 -0.073 0.000 1.842 57 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 57 A C 2.401 179.963 177.584 -0.037 0.000 1.206 57 A CA 3.056 55.039 52.037 -0.090 0.000 0.630 57 A CB -1.773 17.113 19.000 -0.189 0.000 0.839 57 A HN 0.746 nan 8.150 nan 0.000 0.447 58 A N -1.012 121.806 122.820 -0.003 0.000 1.915 58 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 58 A C 2.467 180.059 177.584 0.013 0.000 1.198 58 A CA 2.648 54.694 52.037 0.015 0.000 0.647 58 A CB -1.273 17.755 19.000 0.046 0.000 0.825 58 A HN 0.524 nan 8.150 nan 0.000 0.456 59 S N -1.219 114.496 115.700 0.025 0.000 2.392 59 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 59 S C 1.941 176.542 174.600 0.002 0.000 1.041 59 S CA 1.607 59.817 58.200 0.017 0.000 1.100 59 S CB -0.810 62.401 63.200 0.018 0.000 1.029 59 S HN 0.472 nan 8.310 nan 0.000 0.424 60 V N 1.435 121.344 119.914 -0.007 0.000 2.392 60 V HA -0.156 3.964 4.120 -0.001 0.000 0.249 60 V C 2.121 178.208 176.094 -0.011 0.000 1.059 60 V CA 1.924 64.217 62.300 -0.012 0.000 1.051 60 V CB -0.380 31.431 31.823 -0.021 0.000 0.658 60 V HN 0.438 nan 8.190 nan 0.000 0.455 61 L N -0.592 120.623 121.223 -0.013 0.000 1.973 61 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 61 L C 2.421 179.292 176.870 0.001 0.000 1.073 61 L CA 2.205 57.040 54.840 -0.008 0.000 0.746 61 L CB -0.611 41.441 42.059 -0.011 0.000 0.891 61 L HN 0.136 nan 8.230 nan 0.000 0.433 62 V N 0.323 120.238 119.914 0.001 0.000 2.439 62 V HA -0.324 3.796 4.120 -0.001 0.000 0.253 62 V C 2.431 178.531 176.094 0.009 0.000 1.074 62 V CA 1.971 64.274 62.300 0.005 0.000 1.076 62 V CB -1.339 30.484 31.823 -0.000 0.000 0.664 62 V HN 0.722 nan 8.190 nan 0.000 0.461 63 G N -0.969 107.834 108.800 0.005 0.000 2.394 63 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.214 63 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.214 63 G C 1.213 176.116 174.900 0.004 0.000 1.176 63 G CA 0.811 45.913 45.100 0.004 0.000 0.786 63 G HN 0.506 nan 8.290 nan 0.000 0.533 64 D N 1.043 121.442 120.400 -0.000 0.000 2.104 64 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 64 D C 2.619 178.922 176.300 0.006 0.000 0.994 64 D CA 0.550 54.546 54.000 -0.006 0.000 0.830 64 D CB -0.215 40.578 40.800 -0.012 0.000 0.959 64 D HN 0.201 nan 8.370 nan 0.000 0.452 65 I N 1.071 121.659 120.570 0.030 0.000 2.145 65 I HA -0.282 3.887 4.170 -0.001 0.000 0.244 65 I C 2.319 178.493 176.117 0.095 0.000 1.075 65 I CA 1.243 62.591 61.300 0.081 0.000 1.332 65 I CB -0.957 37.090 38.000 0.079 0.000 1.033 65 I HN 0.113 nan 8.210 nan 0.000 0.410 66 K N 0.692 121.125 120.400 0.054 0.000 2.002 66 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 66 K C 2.196 178.821 176.600 0.041 0.000 1.048 66 K CA 2.159 58.476 56.287 0.049 0.000 0.930 66 K CB -0.150 32.365 32.500 0.024 0.000 0.714 66 K HN 0.177 nan 8.250 nan 0.000 0.438 67 T N 1.881 116.443 114.554 0.014 0.000 2.620 67 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 67 T C 1.800 176.486 174.700 -0.023 0.000 1.044 67 T CA 1.920 64.016 62.100 -0.007 0.000 1.161 67 T CB -0.274 68.582 68.868 -0.021 0.000 0.862 67 T HN 0.099 nan 8.240 nan 0.000 0.438 68 L N 0.340 121.532 121.223 -0.051 0.000 2.013 68 L HA -0.074 4.266 4.340 -0.001 0.000 0.212 68 L C 2.442 179.258 176.870 -0.089 0.000 1.073 68 L CA 1.517 56.238 54.840 -0.198 0.000 0.753 68 L CB -0.795 41.069 42.059 -0.326 0.000 0.890 68 L HN 0.285 nan 8.230 nan 0.000 0.432 69 L N -1.771 119.592 121.223 0.233 0.000 1.989 69 L HA -0.303 4.037 4.340 -0.001 0.000 0.211 69 L C 2.585 179.562 176.870 0.180 0.000 1.071 69 L CA 1.642 56.702 54.840 0.366 0.000 0.749 69 L CB -0.452 41.743 42.059 0.227 0.000 0.890 69 L HN 0.303 nan 8.230 nan 0.000 0.431 70 M N -0.810 118.843 119.600 0.089 0.000 2.108 70 M HA -0.241 4.239 4.480 -0.001 0.000 0.261 70 M C 1.849 178.178 176.300 0.048 0.000 1.066 70 M CA 1.524 56.855 55.300 0.051 0.000 1.107 70 M CB -0.581 32.033 32.600 0.023 0.000 1.356 70 M HN 0.222 nan 8.290 nan 0.000 0.406 71 D N 0.081 120.494 120.400 0.021 0.000 2.106 71 D HA -0.170 4.469 4.640 -0.001 0.000 0.191 71 D C 2.060 178.390 176.300 0.049 0.000 0.997 71 D CA 1.791 55.794 54.000 0.005 0.000 0.834 71 D CB -0.417 40.344 40.800 -0.065 0.000 0.956 71 D HN 0.248 nan 8.370 nan 0.000 0.448 72 S N 0.043 115.787 115.700 0.075 0.000 2.359 72 S HA -0.317 4.152 4.470 -0.001 0.000 0.222 72 S C 1.933 176.648 174.600 0.193 0.000 1.038 72 S CA 2.464 60.764 58.200 0.168 0.000 1.051 72 S CB -0.407 62.998 63.200 0.343 0.000 0.944 72 S HN 0.164 nan 8.310 nan 0.000 0.433 73 Q N 1.447 121.344 119.800 0.162 0.000 2.065 73 Q HA -0.217 4.122 4.340 -0.001 0.000 0.213 73 Q C 1.530 177.669 176.000 0.232 0.000 1.012 73 Q CA 2.837 58.735 55.803 0.159 0.000 0.876 73 Q CB -1.193 27.594 28.738 0.083 0.000 0.954 73 Q HN 0.598 nan 8.270 nan 0.000 0.413 74 D N -0.245 120.255 120.400 0.167 0.000 2.104 74 D HA -0.142 4.498 4.640 -0.001 0.000 0.194 74 D C 1.730 178.191 176.300 0.269 0.000 0.994 74 D CA 1.461 55.581 54.000 0.199 0.000 0.830 74 D CB -0.173 40.697 40.800 0.116 0.000 0.959 74 D HN 0.370 nan 8.370 nan 0.000 0.452 75 K N -0.619 119.902 120.400 0.202 0.000 2.147 75 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 75 K C 2.117 178.842 176.600 0.208 0.000 1.049 75 K CA 0.591 56.981 56.287 0.172 0.000 0.936 75 K CB -0.191 32.383 32.500 0.124 0.000 0.722 75 K HN 0.238 nan 8.250 nan 0.000 0.446 76 Y N 0.800 121.185 120.300 0.142 0.000 2.133 76 Y HA -0.289 4.261 4.550 -0.001 0.000 0.287 76 Y C 2.096 178.095 175.900 0.164 0.000 1.134 76 Y CA 1.529 59.715 58.100 0.143 0.000 1.133 76 Y CB -0.585 37.960 38.460 0.141 0.000 0.987 76 Y HN 0.033 nan 8.280 nan 0.000 0.502 77 F N 1.375 121.433 119.950 0.179 0.000 2.043 77 F HA -0.310 4.216 4.527 -0.001 0.000 0.297 77 F C 2.416 178.219 175.800 0.004 0.000 1.118 77 F CA 2.513 60.555 58.000 0.070 0.000 1.202 77 F CB -1.108 37.949 39.000 0.094 0.000 0.965 77 F HN 0.296 nan 8.300 nan 0.000 0.482 78 E N 0.332 120.459 120.200 -0.121 0.000 2.045 78 E HA -0.357 3.993 4.350 -0.001 0.000 0.212 78 E C 2.304 178.767 176.600 -0.228 0.000 1.039 78 E CA 1.685 57.947 56.400 -0.231 0.000 0.860 78 E CB -0.721 28.983 29.700 0.007 0.000 0.776 78 E HN 0.519 nan 8.360 nan 0.000 0.467 79 A N 0.309 123.053 122.820 -0.126 0.000 1.870 79 A HA -0.338 3.981 4.320 -0.001 0.000 0.219 79 A C 2.536 180.028 177.584 -0.153 0.000 1.224 79 A CA 3.830 55.794 52.037 -0.122 0.000 0.650 79 A CB -1.816 17.128 19.000 -0.094 0.000 0.836 79 A HN 0.663 nan 8.150 nan 0.000 0.454 80 T N -3.168 111.242 114.554 -0.239 0.000 2.684 80 T HA -0.239 4.111 4.350 -0.001 0.000 0.267 80 T C 1.987 176.655 174.700 -0.054 0.000 1.036 80 T CA 1.616 63.639 62.100 -0.130 0.000 1.148 80 T CB -0.458 68.288 68.868 -0.203 0.000 0.863 80 T HN 0.410 nan 8.240 nan 0.000 0.436 81 Q N 0.886 120.543 119.800 -0.238 0.000 2.030 81 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 81 Q C 2.639 178.614 176.000 -0.041 0.000 0.986 81 Q CA 2.236 57.901 55.803 -0.231 0.000 0.843 81 Q CB -1.157 27.169 28.738 -0.687 0.000 0.904 81 Q HN 0.619 nan 8.270 nan 0.000 0.420 82 T N 0.917 115.411 114.554 -0.099 0.000 2.620 82 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 82 T C 1.975 176.713 174.700 0.062 0.000 1.044 82 T CA 1.957 64.044 62.100 -0.021 0.000 1.161 82 T CB -0.446 68.389 68.868 -0.056 0.000 0.862 82 T HN 0.098 nan 8.240 nan 0.000 0.438 83 V N 0.288 120.237 119.914 0.059 0.000 2.233 83 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 83 V C 1.969 178.200 176.094 0.228 0.000 1.050 83 V CA 2.118 64.490 62.300 0.120 0.000 1.010 83 V CB -0.860 30.988 31.823 0.041 0.000 0.637 83 V HN 0.570 nan 8.190 nan 0.000 0.444 84 Y N 1.141 121.513 120.300 0.121 0.000 2.283 84 Y HA -0.295 4.255 4.550 -0.001 0.000 0.285 84 Y C 2.414 178.362 175.900 0.080 0.000 1.176 84 Y CA 2.212 60.390 58.100 0.130 0.000 1.229 84 Y CB -0.144 38.381 38.460 0.109 0.000 0.975 84 Y HN 0.425 nan 8.280 nan 0.000 0.537 85 E N -1.089 119.193 120.200 0.137 0.000 2.016 85 E HA -0.238 4.111 4.350 -0.001 0.000 0.190 85 E C 1.869 178.467 176.600 -0.003 0.000 0.985 85 E CA 1.300 57.723 56.400 0.038 0.000 0.802 85 E CB -0.687 29.075 29.700 0.104 0.000 0.762 85 E HN 0.699 nan 8.360 nan 0.000 0.448 86 W N 1.224 122.474 121.300 -0.083 0.000 2.379 86 W HA -0.210 4.449 4.660 -0.001 0.000 0.307 86 W C 2.288 178.740 176.519 -0.113 0.000 1.200 86 W CA 0.953 58.244 57.345 -0.090 0.000 1.297 86 W CB -0.664 28.748 29.460 -0.080 0.000 1.140 86 W HN 0.056 nan 8.180 nan 0.000 0.507 87 C N 1.457 120.717 119.300 -0.067 0.000 2.388 87 C HA -0.083 4.377 4.460 -0.001 0.000 0.299 87 C C 2.628 177.327 174.990 -0.486 0.000 1.390 87 C CA 1.714 60.501 59.018 -0.384 0.000 1.808 87 C CB -1.839 25.894 27.740 -0.012 0.000 1.831 87 C HN 0.593 nan 8.230 nan 0.000 0.548 88 G N -1.314 107.221 108.800 -0.440 0.000 2.645 88 G HA2 0.021 3.980 3.960 -0.001 0.000 0.207 88 G HA3 0.021 3.980 3.960 -0.001 0.000 0.207 88 G C 1.627 176.324 174.900 -0.339 0.000 1.145 88 G CA 0.805 45.668 45.100 -0.395 0.000 0.831 88 G HN 0.423 nan 8.290 nan 0.000 0.563 89 V N 1.760 121.473 119.914 -0.335 0.000 2.343 89 V HA -0.046 4.074 4.120 -0.001 0.000 0.247 89 V C 2.979 178.862 176.094 -0.351 0.000 1.051 89 V CA 2.665 64.801 62.300 -0.274 0.000 1.036 89 V CB -0.711 30.990 31.823 -0.203 0.000 0.654 89 V HN 0.407 nan 8.190 nan 0.000 0.451 90 A N -0.127 122.321 122.820 -0.621 0.000 1.873 90 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 90 A C 2.395 179.751 177.584 -0.381 0.000 1.193 90 A CA 3.154 54.794 52.037 -0.661 0.000 0.629 90 A CB -1.595 16.604 19.000 -1.335 0.000 0.826 90 A HN 0.595 nan 8.150 nan 0.000 0.447 91 T N 0.125 114.468 114.554 -0.351 0.000 2.665 91 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 91 T C 2.061 176.681 174.700 -0.133 0.000 1.035 91 T CA 1.765 63.743 62.100 -0.203 0.000 1.151 91 T CB -0.381 68.385 68.868 -0.170 0.000 0.862 91 T HN 0.612 nan 8.240 nan 0.000 0.438 92 Q N 0.334 120.051 119.800 -0.139 0.000 2.077 92 Q HA -0.097 4.243 4.340 -0.001 0.000 0.206 92 Q C 2.470 178.434 176.000 -0.061 0.000 0.989 92 Q CA 1.272 57.021 55.803 -0.089 0.000 0.853 92 Q CB -0.451 28.232 28.738 -0.091 0.000 0.907 92 Q HN 0.496 nan 8.270 nan 0.000 0.418 93 L N 0.036 121.210 121.223 -0.082 0.000 2.044 93 L HA -0.167 4.173 4.340 -0.001 0.000 0.205 93 L C 2.319 179.199 176.870 0.017 0.000 1.075 93 L CA 0.532 55.349 54.840 -0.039 0.000 0.747 93 L CB -0.493 41.525 42.059 -0.070 0.000 0.903 93 L HN 0.271 nan 8.230 nan 0.000 0.435 94 L N 0.242 121.463 121.223 -0.003 0.000 2.042 94 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 94 L C 2.907 179.841 176.870 0.106 0.000 1.076 94 L CA 2.157 57.051 54.840 0.090 0.000 0.749 94 L CB -1.831 40.251 42.059 0.038 0.000 0.893 94 L HN 0.225 nan 8.230 nan 0.000 0.432 95 A N -0.295 122.541 122.820 0.028 0.000 1.902 95 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 95 A C 2.546 180.140 177.584 0.016 0.000 1.181 95 A CA 1.906 53.948 52.037 0.008 0.000 0.623 95 A CB -0.629 18.362 19.000 -0.014 0.000 0.818 95 A HN 0.401 nan 8.150 nan 0.000 0.443 96 A N -1.097 121.744 122.820 0.036 0.000 1.877 96 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 96 A C 2.157 179.802 177.584 0.101 0.000 1.186 96 A CA 1.734 53.803 52.037 0.053 0.000 0.620 96 A CB -0.969 18.062 19.000 0.053 0.000 0.822 96 A HN 0.878 nan 8.150 nan 0.000 0.443 97 Y N 0.878 121.189 120.300 0.018 0.000 2.114 97 Y HA -0.238 4.312 4.550 -0.001 0.000 0.282 97 Y C 1.890 177.831 175.900 0.069 0.000 1.165 97 Y CA 1.690 59.800 58.100 0.016 0.000 1.148 97 Y CB -0.322 38.090 38.460 -0.078 0.000 0.972 97 Y HN 0.231 nan 8.280 nan 0.000 0.504 98 I N 0.165 120.515 120.570 -0.368 0.000 2.361 98 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 98 I C 2.349 178.347 176.117 -0.197 0.000 1.133 98 I CA 1.322 62.379 61.300 -0.406 0.000 1.413 98 I CB -1.342 36.557 38.000 -0.168 0.000 1.073 98 I HN 0.449 nan 8.210 nan 0.000 0.424 99 L N 0.515 121.686 121.223 -0.087 0.000 2.071 99 L HA -0.021 4.318 4.340 -0.001 0.000 0.201 99 L C 2.269 179.124 176.870 -0.024 0.000 1.076 99 L CA 1.490 56.304 54.840 -0.043 0.000 0.755 99 L CB -0.467 41.580 42.059 -0.020 0.000 0.915 99 L HN 0.021 nan 8.230 nan 0.000 0.445 100 L N -1.094 120.151 121.223 0.037 0.000 2.353 100 L HA -0.133 4.207 4.340 -0.001 0.000 0.220 100 L C 0.815 177.594 176.870 -0.152 0.000 1.133 100 L CA 1.026 55.865 54.840 -0.001 0.000 0.798 100 L CB -0.382 41.738 42.059 0.101 0.000 0.922 100 L HN 0.249 nan 8.230 nan 0.000 0.445 101 F N -0.946 118.907 119.950 -0.162 0.000 2.908 101 F HA 0.096 4.622 4.527 -0.001 0.000 0.328 101 F C 1.400 177.115 175.800 -0.141 0.000 1.211 101 F CA -0.484 57.417 58.000 -0.165 0.000 1.291 101 F CB 0.083 38.969 39.000 -0.189 0.000 0.962 101 F HN -0.085 nan 8.300 nan 0.000 0.505 102 D N 1.219 121.603 120.400 -0.027 0.000 2.088 102 D HA -0.141 4.498 4.640 -0.001 0.000 0.191 102 D C 0.377 176.678 176.300 0.003 0.000 0.992 102 D CA 1.505 55.491 54.000 -0.024 0.000 0.831 102 D CB 0.271 41.048 40.800 -0.037 0.000 0.973 102 D HN 0.360 nan 8.370 nan 0.000 0.447 103 E N -0.790 119.395 120.200 -0.026 0.000 2.179 103 E HA 0.127 4.476 4.350 -0.001 0.000 0.275 103 E C -0.825 175.758 176.600 -0.028 0.000 0.945 103 E CA -0.827 55.576 56.400 0.005 0.000 0.792 103 E CB 1.363 31.056 29.700 -0.012 0.000 1.125 103 E HN 0.178 nan 8.360 nan 0.000 0.397 104 Y N 3.359 123.629 120.300 -0.050 0.000 2.881 104 Y HA -0.140 4.409 4.550 -0.001 0.000 0.335 104 Y C 0.203 175.948 175.900 -0.258 0.000 1.263 104 Y CA 0.450 58.514 58.100 -0.060 0.000 1.572 104 Y CB 0.267 38.765 38.460 0.064 0.000 1.237 104 Y HN 0.439 nan 8.280 nan 0.000 0.568 105 N N 6.208 124.336 118.700 -0.955 0.000 2.500 105 N HA 0.003 4.742 4.740 -0.001 0.000 0.236 105 N C 0.710 175.981 175.510 -0.399 0.000 1.022 105 N CA -0.038 52.596 53.050 -0.693 0.000 0.935 105 N CB 0.605 38.503 38.487 -0.982 0.000 1.147 105 N HN 0.948 nan 8.380 nan 0.000 0.512 106 E N 2.660 122.882 120.200 0.038 0.000 2.204 106 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 106 E C 0.552 177.235 176.600 0.138 0.000 0.990 106 E CA 0.989 57.555 56.400 0.276 0.000 0.821 106 E CB 0.434 30.276 29.700 0.236 0.000 0.750 106 E HN 0.386 nan 8.360 nan 0.000 0.477 107 K N 0.614 121.036 120.400 0.037 0.000 2.044 107 K HA -0.011 4.308 4.320 -0.001 0.000 0.204 107 K C 1.924 178.554 176.600 0.050 0.000 1.045 107 K CA 0.854 57.164 56.287 0.039 0.000 0.951 107 K CB -0.167 32.340 32.500 0.011 0.000 0.738 107 K HN 0.059 nan 8.250 nan 0.000 0.443 108 K N 1.053 121.468 120.400 0.025 0.000 2.504 108 K HA 0.095 4.414 4.320 -0.001 0.000 0.195 108 K C 1.908 178.652 176.600 0.240 0.000 1.036 108 K CA 0.464 56.810 56.287 0.099 0.000 0.984 108 K CB 0.048 32.594 32.500 0.077 0.000 0.788 108 K HN 0.063 nan 8.250 nan 0.000 0.488 109 A N 2.023 124.986 122.820 0.239 0.000 1.873 109 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 109 A C 2.340 180.004 177.584 0.134 0.000 1.193 109 A CA 2.444 54.645 52.037 0.273 0.000 0.629 109 A CB -0.760 18.371 19.000 0.218 0.000 0.826 109 A HN 0.425 nan 8.150 nan 0.000 0.447 110 S N 0.179 115.948 115.700 0.115 0.000 2.368 110 S HA 0.014 4.484 4.470 -0.001 0.000 0.225 110 S C 2.128 176.749 174.600 0.035 0.000 1.030 110 S CA 1.527 59.767 58.200 0.068 0.000 0.999 110 S CB -0.826 62.411 63.200 0.063 0.000 0.844 110 S HN 0.972 nan 8.310 nan 0.000 0.459 111 A N 1.857 124.705 122.820 0.047 0.000 1.845 111 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 111 A C 2.351 179.935 177.584 0.000 0.000 1.195 111 A CA 2.004 54.057 52.037 0.027 0.000 0.616 111 A CB -1.350 17.675 19.000 0.043 0.000 0.832 111 A HN 0.546 nan 8.150 nan 0.000 0.443 112 Q N -0.043 119.766 119.800 0.015 0.000 2.156 112 Q HA -0.246 4.094 4.340 -0.001 0.000 0.211 112 Q C 2.091 177.992 176.000 -0.165 0.000 0.995 112 Q CA 2.449 58.209 55.803 -0.072 0.000 0.877 112 Q CB -0.246 28.378 28.738 -0.191 0.000 0.920 112 Q HN 0.560 nan 8.270 nan 0.000 0.416 113 K N -0.029 120.285 120.400 -0.142 0.000 1.985 113 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 113 K C 1.592 178.131 176.600 -0.103 0.000 1.047 113 K CA 1.859 58.063 56.287 -0.138 0.000 0.932 113 K CB -0.439 32.016 32.500 -0.075 0.000 0.716 113 K HN 0.275 nan 8.250 nan 0.000 0.439 114 D N 0.896 121.259 120.400 -0.061 0.000 2.116 114 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 114 D C 2.047 178.315 176.300 -0.053 0.000 0.998 114 D CA 1.123 55.094 54.000 -0.048 0.000 0.836 114 D CB -0.264 40.521 40.800 -0.025 0.000 0.951 114 D HN 0.254 nan 8.370 nan 0.000 0.449 115 I N 0.464 121.002 120.570 -0.053 0.000 2.099 115 I HA -0.270 3.900 4.170 -0.001 0.000 0.239 115 I C 2.526 178.600 176.117 -0.071 0.000 1.066 115 I CA 0.779 62.050 61.300 -0.049 0.000 1.324 115 I CB -0.306 37.671 38.000 -0.038 0.000 1.037 115 I HN 0.028 nan 8.210 nan 0.000 0.401 116 L N 0.436 121.583 121.223 -0.128 0.000 2.064 116 L HA -0.301 4.039 4.340 -0.001 0.000 0.216 116 L C 2.539 179.349 176.870 -0.100 0.000 1.077 116 L CA 1.752 56.495 54.840 -0.161 0.000 0.766 116 L CB -0.549 41.331 42.059 -0.297 0.000 0.890 116 L HN 0.318 nan 8.230 nan 0.000 0.435 117 I N -0.497 120.017 120.570 -0.094 0.000 2.133 117 I HA -0.332 3.838 4.170 -0.001 0.000 0.238 117 I C 2.685 178.775 176.117 -0.045 0.000 1.074 117 I CA 1.331 62.584 61.300 -0.078 0.000 1.342 117 I CB -0.354 37.596 38.000 -0.083 0.000 1.053 117 I HN 0.232 nan 8.210 nan 0.000 0.404 118 K N 0.819 121.200 120.400 -0.032 0.000 2.000 118 K HA -0.264 4.055 4.320 -0.001 0.000 0.218 118 K C 2.193 178.815 176.600 0.037 0.000 1.053 118 K CA 2.277 58.559 56.287 -0.008 0.000 0.946 118 K CB -0.483 32.014 32.500 -0.005 0.000 0.723 118 K HN 0.129 nan 8.250 nan 0.000 0.446 119 V N 1.636 121.586 119.914 0.059 0.000 2.324 119 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 119 V C 2.154 178.430 176.094 0.303 0.000 1.060 119 V CA 1.852 64.248 62.300 0.161 0.000 1.042 119 V CB -0.240 31.619 31.823 0.060 0.000 0.650 119 V HN 0.361 nan 8.190 nan 0.000 0.450 120 L N -0.630 120.688 121.223 0.159 0.000 1.988 120 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 120 L C 2.496 179.386 176.870 0.034 0.000 1.071 120 L CA 2.188 57.122 54.840 0.156 0.000 0.744 120 L CB -1.088 41.000 42.059 0.047 0.000 0.893 120 L HN 0.296 nan 8.230 nan 0.000 0.433 121 D N 0.078 120.463 120.400 -0.025 0.000 2.157 121 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 121 D C 1.707 177.943 176.300 -0.108 0.000 1.004 121 D CA 1.685 55.637 54.000 -0.080 0.000 0.854 121 D CB -0.210 40.544 40.800 -0.076 0.000 0.936 121 D HN 0.305 nan 8.370 nan 0.000 0.446 122 D N -0.498 119.866 120.400 -0.059 0.000 2.077 122 D HA -0.090 4.550 4.640 -0.001 0.000 0.193 122 D C 2.220 178.315 176.300 -0.342 0.000 0.989 122 D CA 2.023 55.964 54.000 -0.099 0.000 0.831 122 D CB -0.766 40.057 40.800 0.039 0.000 0.979 122 D HN 0.203 nan 8.370 nan 0.000 0.449 123 G N 0.821 109.233 108.800 -0.647 0.000 2.469 123 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 123 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 123 G C 1.930 176.194 174.900 -1.060 0.000 1.150 123 G CA 0.987 44.953 45.100 -1.890 0.000 0.763 123 G HN 0.412 nan 8.290 nan 0.000 0.561 124 I N 0.675 120.891 120.570 -0.590 0.000 2.151 124 I HA -0.212 3.957 4.170 -0.001 0.000 0.243 124 I C 2.965 178.900 176.117 -0.303 0.000 1.080 124 I CA 1.747 62.830 61.300 -0.362 0.000 1.339 124 I CB -0.727 37.151 38.000 -0.203 0.000 1.039 124 I HN 0.151 nan 8.210 nan 0.000 0.409 125 T N 0.632 115.024 114.554 -0.270 0.000 2.701 125 T HA -0.148 4.201 4.350 -0.001 0.000 0.263 125 T C 1.933 176.498 174.700 -0.224 0.000 1.040 125 T CA 1.158 63.137 62.100 -0.202 0.000 1.147 125 T CB -0.135 68.641 68.868 -0.154 0.000 0.865 125 T HN 0.269 nan 8.240 nan 0.000 0.426 126 K N 0.784 121.010 120.400 -0.289 0.000 2.044 126 K HA -0.069 4.250 4.320 -0.001 0.000 0.210 126 K C 2.303 178.743 176.600 -0.267 0.000 1.049 126 K CA 1.195 57.323 56.287 -0.264 0.000 0.927 126 K CB -0.490 31.823 32.500 -0.312 0.000 0.713 126 K HN 0.279 nan 8.250 nan 0.000 0.443 127 L N 1.130 122.123 121.223 -0.383 0.000 2.012 127 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 127 L C 2.425 179.175 176.870 -0.201 0.000 1.073 127 L CA 1.183 55.835 54.840 -0.312 0.000 0.748 127 L CB -0.646 41.176 42.059 -0.395 0.000 0.891 127 L HN 0.322 nan 8.230 nan 0.000 0.431 128 N N 0.550 119.138 118.700 -0.187 0.000 2.025 128 N HA -0.234 4.506 4.740 -0.001 0.000 0.194 128 N C 1.725 177.177 175.510 -0.097 0.000 1.044 128 N CA 1.734 54.709 53.050 -0.125 0.000 0.851 128 N CB -0.093 38.326 38.487 -0.114 0.000 1.036 128 N HN 0.287 nan 8.380 nan 0.000 0.422 129 E N -0.129 120.011 120.200 -0.100 0.000 2.130 129 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 129 E C 1.869 178.432 176.600 -0.062 0.000 0.998 129 E CA 1.071 57.428 56.400 -0.073 0.000 0.806 129 E CB -0.185 29.471 29.700 -0.073 0.000 0.738 129 E HN 0.475 nan 8.360 nan 0.000 0.459 130 A N 1.271 124.043 122.820 -0.080 0.000 1.865 130 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 130 A C 2.063 179.624 177.584 -0.037 0.000 1.191 130 A CA 1.703 53.701 52.037 -0.065 0.000 0.623 130 A CB -0.568 18.379 19.000 -0.088 0.000 0.826 130 A HN 0.224 nan 8.150 nan 0.000 0.444 131 Q N -0.407 119.367 119.800 -0.044 0.000 2.030 131 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 131 Q C 2.197 178.195 176.000 -0.003 0.000 0.986 131 Q CA 1.802 57.594 55.803 -0.018 0.000 0.843 131 Q CB -0.284 28.435 28.738 -0.032 0.000 0.904 131 Q HN 0.638 nan 8.270 nan 0.000 0.420 132 K N 0.327 120.717 120.400 -0.016 0.000 2.032 132 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 132 K C 2.401 179.005 176.600 0.007 0.000 1.048 132 K CA 1.322 57.605 56.287 -0.007 0.000 0.927 132 K CB -0.337 32.152 32.500 -0.018 0.000 0.712 132 K HN 0.039 nan 8.250 nan 0.000 0.441 133 S N 1.234 116.936 115.700 0.003 0.000 2.365 133 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 133 S C 1.958 176.584 174.600 0.044 0.000 1.039 133 S CA 1.124 59.334 58.200 0.017 0.000 1.033 133 S CB -0.217 62.990 63.200 0.011 0.000 0.887 133 S HN 0.200 nan 8.310 nan 0.000 0.447 134 L N 0.542 121.798 121.223 0.055 0.000 2.027 134 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 134 L C 2.490 179.417 176.870 0.095 0.000 1.074 134 L CA 0.884 55.784 54.840 0.100 0.000 0.745 134 L CB -0.579 41.547 42.059 0.110 0.000 0.898 134 L HN 0.346 nan 8.230 nan 0.000 0.433 135 L N -0.396 120.866 121.223 0.065 0.000 2.012 135 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 135 L C 2.417 179.321 176.870 0.056 0.000 1.073 135 L CA 1.579 56.453 54.840 0.057 0.000 0.748 135 L CB -0.632 41.448 42.059 0.034 0.000 0.891 135 L HN -0.049 nan 8.230 nan 0.000 0.431 136 V N -1.430 118.509 119.914 0.041 0.000 2.407 136 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 136 V C 2.779 178.893 176.094 0.033 0.000 1.055 136 V CA 1.916 64.233 62.300 0.028 0.000 1.049 136 V CB -0.056 31.775 31.823 0.013 0.000 0.662 136 V HN 0.687 nan 8.190 nan 0.000 0.455 137 S N -1.114 114.621 115.700 0.057 0.000 2.370 137 S HA -0.225 4.244 4.470 -0.001 0.000 0.226 137 S C 2.310 176.993 174.600 0.138 0.000 1.033 137 S CA 2.219 60.461 58.200 0.069 0.000 1.011 137 S CB -0.437 62.840 63.200 0.127 0.000 0.852 137 S HN 0.679 nan 8.310 nan 0.000 0.457 138 S N 0.526 116.332 115.700 0.176 0.000 2.370 138 S HA -0.162 4.308 4.470 -0.001 0.000 0.226 138 S C 1.969 176.693 174.600 0.206 0.000 1.033 138 S CA 1.733 60.073 58.200 0.232 0.000 1.011 138 S CB -0.512 62.773 63.200 0.142 0.000 0.852 138 S HN 0.690 nan 8.310 nan 0.000 0.457 139 Q N 0.708 120.572 119.800 0.107 0.000 2.226 139 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 139 Q C 2.468 178.494 176.000 0.043 0.000 0.975 139 Q CA 1.569 57.414 55.803 0.069 0.000 0.866 139 Q CB -0.299 28.461 28.738 0.035 0.000 0.915 139 Q HN 0.811 nan 8.270 nan 0.000 0.440 140 S N 0.238 115.929 115.700 -0.016 0.000 2.359 140 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 140 S C 1.633 176.138 174.600 -0.158 0.000 1.035 140 S CA 1.105 59.214 58.200 -0.152 0.000 1.018 140 S CB -0.659 62.347 63.200 -0.324 0.000 0.876 140 S HN 0.356 nan 8.310 nan 0.000 0.448 141 F N 2.964 122.916 119.950 0.003 0.000 2.408 141 F HA 0.057 4.584 4.527 -0.001 0.000 0.300 141 F C 2.335 178.133 175.800 -0.003 0.000 1.090 141 F CA 0.662 58.661 58.000 -0.002 0.000 1.427 141 F CB -0.863 38.135 39.000 -0.003 0.000 1.070 141 F HN 0.193 nan 8.300 nan 0.000 0.549 142 N N 0.576 119.369 118.700 0.155 0.000 2.036 142 N HA -0.237 4.502 4.740 -0.001 0.000 0.195 142 N C 1.744 177.290 175.510 0.060 0.000 1.037 142 N CA 1.517 54.624 53.050 0.095 0.000 0.855 142 N CB -0.807 37.718 38.487 0.064 0.000 1.033 142 N HN 0.238 nan 8.380 nan 0.000 0.423 143 N N 0.674 119.395 118.700 0.036 0.000 2.025 143 N HA -0.098 4.642 4.740 -0.001 0.000 0.194 143 N C 1.516 177.041 175.510 0.025 0.000 1.044 143 N CA 1.877 54.938 53.050 0.019 0.000 0.851 143 N CB -0.593 37.894 38.487 -0.000 0.000 1.036 143 N HN 0.240 nan 8.380 nan 0.000 0.422 144 A N -0.272 122.567 122.820 0.031 0.000 1.903 144 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 144 A C 2.441 180.057 177.584 0.052 0.000 1.191 144 A CA 2.343 54.405 52.037 0.041 0.000 0.638 144 A CB -1.492 17.545 19.000 0.061 0.000 0.823 144 A HN 0.437 nan 8.150 nan 0.000 0.451 145 S N -1.037 114.708 115.700 0.075 0.000 2.387 145 S HA -0.100 4.370 4.470 -0.001 0.000 0.230 145 S C 1.922 176.540 174.600 0.031 0.000 1.035 145 S CA 1.732 59.966 58.200 0.055 0.000 1.014 145 S CB -0.595 62.642 63.200 0.062 0.000 0.836 145 S HN 0.795 nan 8.310 nan 0.000 0.466 146 G N 0.963 109.780 108.800 0.028 0.000 2.424 146 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.214 146 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.214 146 G C 1.413 176.321 174.900 0.014 0.000 1.202 146 G CA 0.569 45.681 45.100 0.019 0.000 0.793 146 G HN 0.487 nan 8.290 nan 0.000 0.534 147 K N -0.048 120.359 120.400 0.011 0.000 2.127 147 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 147 K C 2.480 179.083 176.600 0.004 0.000 1.047 147 K CA 0.928 57.217 56.287 0.004 0.000 0.927 147 K CB -0.372 32.127 32.500 -0.002 0.000 0.716 147 K HN 0.251 nan 8.250 nan 0.000 0.450 148 L N 0.810 122.038 121.223 0.008 0.000 1.971 148 L HA -0.248 4.092 4.340 -0.001 0.000 0.215 148 L C 2.544 179.416 176.870 0.004 0.000 1.072 148 L CA 1.220 56.062 54.840 0.003 0.000 0.758 148 L CB -0.354 41.707 42.059 0.004 0.000 0.889 148 L HN 0.257 nan 8.230 nan 0.000 0.433 149 L N -0.583 120.645 121.223 0.008 0.000 2.017 149 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 149 L C 2.648 179.532 176.870 0.023 0.000 1.073 149 L CA 1.694 56.541 54.840 0.012 0.000 0.745 149 L CB -0.404 41.662 42.059 0.012 0.000 0.894 149 L HN 0.226 nan 8.230 nan 0.000 0.432 150 A N 0.171 123.005 122.820 0.022 0.000 1.869 150 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 150 A C 2.260 179.872 177.584 0.046 0.000 1.203 150 A CA 2.391 54.445 52.037 0.029 0.000 0.638 150 A CB -1.286 17.723 19.000 0.016 0.000 0.831 150 A HN 0.554 nan 8.150 nan 0.000 0.450 151 L N 0.042 121.286 121.223 0.035 0.000 1.963 151 L HA -0.288 4.052 4.340 -0.001 0.000 0.220 151 L C 2.334 179.270 176.870 0.111 0.000 1.076 151 L CA 2.945 57.823 54.840 0.063 0.000 0.772 151 L CB -0.556 41.520 42.059 0.028 0.000 0.892 151 L HN 0.604 nan 8.230 nan 0.000 0.435 152 D N -1.263 119.168 120.400 0.052 0.000 2.106 152 D HA -0.251 4.389 4.640 -0.001 0.000 0.191 152 D C 2.215 178.564 176.300 0.082 0.000 0.997 152 D CA 1.706 55.725 54.000 0.033 0.000 0.834 152 D CB -0.071 40.722 40.800 -0.013 0.000 0.956 152 D HN 0.474 nan 8.370 nan 0.000 0.448 153 S N -0.338 115.407 115.700 0.075 0.000 2.378 153 S HA -0.294 4.176 4.470 -0.001 0.000 0.229 153 S C 1.995 176.671 174.600 0.127 0.000 1.052 153 S CA 2.349 60.601 58.200 0.087 0.000 1.084 153 S CB -0.296 62.943 63.200 0.065 0.000 0.950 153 S HN 0.411 nan 8.310 nan 0.000 0.440 154 Q N 0.011 119.903 119.800 0.152 0.000 2.008 154 Q HA 0.034 4.374 4.340 -0.001 0.000 0.196 154 Q C 2.335 178.499 176.000 0.273 0.000 0.973 154 Q CA 1.414 57.340 55.803 0.205 0.000 0.826 154 Q CB -0.367 28.496 28.738 0.209 0.000 0.894 154 Q HN 0.649 nan 8.270 nan 0.000 0.439 155 L N 0.417 121.839 121.223 0.331 0.000 2.197 155 L HA -0.245 4.094 4.340 -0.001 0.000 0.215 155 L C 1.862 178.926 176.870 0.323 0.000 1.095 155 L CA 1.937 56.856 54.840 0.131 0.000 0.764 155 L CB -0.435 41.668 42.059 0.073 0.000 0.897 155 L HN 0.267 nan 8.230 nan 0.000 0.436 156 T N -0.145 114.615 114.554 0.343 0.000 2.698 156 T HA -0.158 4.192 4.350 -0.001 0.000 0.260 156 T C 1.787 176.659 174.700 0.285 0.000 1.044 156 T CA 1.357 63.723 62.100 0.443 0.000 1.149 156 T CB -0.394 68.657 68.868 0.305 0.000 0.864 156 T HN 0.514 nan 8.240 nan 0.000 0.419 157 N N 1.467 120.287 118.700 0.200 0.000 2.104 157 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 157 N C 1.571 177.163 175.510 0.136 0.000 1.024 157 N CA 1.425 54.556 53.050 0.134 0.000 0.853 157 N CB -0.389 38.166 38.487 0.113 0.000 1.008 157 N HN 0.270 nan 8.380 nan 0.000 0.424 158 D N -0.599 119.927 120.400 0.209 0.000 2.219 158 D HA -0.121 4.518 4.640 -0.001 0.000 0.205 158 D C 1.611 178.081 176.300 0.282 0.000 0.970 158 D CA 0.340 54.492 54.000 0.253 0.000 0.851 158 D CB -0.139 40.857 40.800 0.327 0.000 0.943 158 D HN 0.276 nan 8.370 nan 0.000 0.488 159 F N 1.812 121.819 119.950 0.095 0.000 2.163 159 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 159 F C 2.491 178.129 175.800 -0.269 0.000 1.094 159 F CA 1.785 59.681 58.000 -0.174 0.000 1.290 159 F CB -0.696 38.083 39.000 -0.369 0.000 1.017 159 F HN -0.090 nan 8.300 nan 0.000 0.483 160 S N -0.681 114.754 115.700 -0.442 0.000 2.447 160 S HA -0.197 4.272 4.470 -0.001 0.000 0.233 160 S C 1.885 176.305 174.600 -0.300 0.000 1.006 160 S CA 1.206 59.112 58.200 -0.490 0.000 0.957 160 S CB -0.608 62.445 63.200 -0.243 0.000 0.773 160 S HN 0.517 nan 8.310 nan 0.000 0.507 161 E N 1.280 121.384 120.200 -0.160 0.000 2.158 161 E HA 0.081 4.430 4.350 -0.001 0.000 0.191 161 E C 1.858 178.419 176.600 -0.065 0.000 0.982 161 E CA 0.934 57.293 56.400 -0.068 0.000 0.823 161 E CB -0.132 29.574 29.700 0.010 0.000 0.766 161 E HN 0.408 nan 8.360 nan 0.000 0.468 162 K N -0.591 119.717 120.400 -0.153 0.000 2.116 162 K HA 0.151 4.471 4.320 -0.001 0.000 0.203 162 K C 2.118 178.656 176.600 -0.104 0.000 1.052 162 K CA 0.983 57.198 56.287 -0.120 0.000 0.952 162 K CB -0.243 32.062 32.500 -0.325 0.000 0.729 162 K HN -0.048 nan 8.250 nan 0.000 0.446 163 S N -0.034 115.454 115.700 -0.355 0.000 2.419 163 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 163 S C 1.953 176.486 174.600 -0.112 0.000 1.019 163 S CA 1.483 59.484 58.200 -0.331 0.000 0.982 163 S CB -0.340 62.491 63.200 -0.615 0.000 0.789 163 S HN 0.389 nan 8.310 nan 0.000 0.490 164 S N 0.173 115.817 115.700 -0.094 0.000 2.371 164 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 164 S C 1.732 176.355 174.600 0.038 0.000 1.029 164 S CA 0.765 58.949 58.200 -0.027 0.000 0.978 164 S CB -0.486 62.695 63.200 -0.033 0.000 0.833 164 S HN 0.654 nan 8.310 nan 0.000 0.466 165 Y N 1.119 121.388 120.300 -0.051 0.000 2.333 165 Y HA -0.050 4.499 4.550 -0.001 0.000 0.290 165 Y C 1.705 177.591 175.900 -0.023 0.000 1.144 165 Y CA 1.566 59.643 58.100 -0.039 0.000 1.228 165 Y CB -0.604 37.835 38.460 -0.036 0.000 0.985 165 Y HN 0.410 nan 8.280 nan 0.000 0.542 166 F N 1.256 121.104 119.950 -0.171 0.000 2.010 166 F HA -0.266 4.261 4.527 -0.001 0.000 0.296 166 F C 2.696 178.337 175.800 -0.265 0.000 1.146 166 F CA 2.559 60.409 58.000 -0.250 0.000 1.181 166 F CB -1.039 37.871 39.000 -0.151 0.000 0.965 166 F HN 0.132 nan 8.300 nan 0.000 0.480 167 Q N -0.047 119.710 119.800 -0.071 0.000 2.096 167 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 167 Q C 2.253 178.091 176.000 -0.271 0.000 0.982 167 Q CA 2.016 57.701 55.803 -0.197 0.000 0.850 167 Q CB -0.325 28.421 28.738 0.014 0.000 0.901 167 Q HN 0.471 nan 8.270 nan 0.000 0.422 168 S N 0.118 115.686 115.700 -0.221 0.000 2.469 168 S HA -0.167 4.302 4.470 -0.001 0.000 0.238 168 S C 1.573 175.985 174.600 -0.313 0.000 0.998 168 S CA 1.300 59.374 58.200 -0.211 0.000 0.957 168 S CB -0.047 63.072 63.200 -0.136 0.000 0.764 168 S HN 0.351 nan 8.310 nan 0.000 0.514 169 Q N 0.713 120.218 119.800 -0.491 0.000 2.287 169 Q HA 0.069 4.409 4.340 -0.001 0.000 0.201 169 Q C 2.145 177.863 176.000 -0.471 0.000 0.946 169 Q CA 1.063 56.535 55.803 -0.552 0.000 0.868 169 Q CB -0.315 27.894 28.738 -0.883 0.000 0.967 169 Q HN 0.369 nan 8.270 nan 0.000 0.516 170 V N -0.106 119.453 119.914 -0.592 0.000 2.469 170 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 170 V C 1.423 177.310 176.094 -0.345 0.000 1.064 170 V CA 2.392 64.393 62.300 -0.498 0.000 1.066 170 V CB -0.597 30.847 31.823 -0.632 0.000 0.667 170 V HN 0.256 nan 8.190 nan 0.000 0.461 171 D N 0.760 120.975 120.400 -0.309 0.000 2.087 171 D HA -0.223 4.416 4.640 -0.001 0.000 0.192 171 D C 2.114 178.281 176.300 -0.223 0.000 0.993 171 D CA 2.243 56.106 54.000 -0.228 0.000 0.828 171 D CB -0.393 40.299 40.800 -0.180 0.000 0.968 171 D HN 0.607 nan 8.370 nan 0.000 0.448 172 K N 0.552 120.820 120.400 -0.219 0.000 2.173 172 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 172 K C 2.191 178.673 176.600 -0.198 0.000 1.046 172 K CA 0.962 57.139 56.287 -0.184 0.000 0.929 172 K CB -0.138 32.258 32.500 -0.174 0.000 0.720 172 K HN 0.189 nan 8.250 nan 0.000 0.453 173 I N 0.076 120.505 120.570 -0.235 0.000 2.286 173 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 173 I C 2.397 178.316 176.117 -0.329 0.000 1.104 173 I CA 0.987 62.145 61.300 -0.236 0.000 1.397 173 I CB -0.315 37.554 38.000 -0.218 0.000 1.072 173 I HN 0.157 nan 8.210 nan 0.000 0.417 174 R N 1.069 121.324 120.500 -0.408 0.000 2.070 174 R HA -0.166 4.174 4.340 -0.001 0.000 0.232 174 R C 2.419 178.362 176.300 -0.595 0.000 1.138 174 R CA 1.165 56.838 56.100 -0.712 0.000 0.936 174 R CB -0.475 29.493 30.300 -0.553 0.000 0.839 174 R HN 0.163 nan 8.270 nan 0.000 0.429 175 K N 1.671 121.886 120.400 -0.310 0.000 2.160 175 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 175 K C 1.543 178.062 176.600 -0.136 0.000 1.047 175 K CA 1.749 57.936 56.287 -0.166 0.000 0.930 175 K CB 0.020 32.452 32.500 -0.113 0.000 0.720 175 K HN 0.329 nan 8.250 nan 0.000 0.450 176 E N -0.628 119.472 120.200 -0.166 0.000 2.112 176 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 176 E C 1.914 178.446 176.600 -0.114 0.000 0.979 176 E CA 0.819 57.151 56.400 -0.115 0.000 0.814 176 E CB 0.011 29.645 29.700 -0.109 0.000 0.762 176 E HN 0.412 nan 8.360 nan 0.000 0.460 177 A N 0.557 123.258 122.820 -0.198 0.000 1.898 177 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 177 A C 1.672 179.290 177.584 0.056 0.000 1.183 177 A CA 0.847 52.800 52.037 -0.139 0.000 0.622 177 A CB -0.379 18.485 19.000 -0.226 0.000 0.824 177 A HN 0.188 nan 8.150 nan 0.000 0.444 178 Y N -0.333 119.917 120.300 -0.084 0.000 2.337 178 Y HA 0.188 4.738 4.550 -0.001 0.000 0.293 178 Y C 2.804 178.701 175.900 -0.004 0.000 1.123 178 Y CA -0.151 57.916 58.100 -0.055 0.000 1.201 178 Y CB -1.251 37.181 38.460 -0.047 0.000 1.011 178 Y HN 0.307 nan 8.280 nan 0.000 0.545 179 A N 0.259 123.159 122.820 0.133 0.000 2.070 179 A HA -0.067 4.252 4.320 -0.001 0.000 0.220 179 A C 2.565 180.212 177.584 0.104 0.000 1.159 179 A CA 1.698 53.791 52.037 0.093 0.000 0.656 179 A CB -1.201 17.826 19.000 0.046 0.000 0.800 179 A HN 0.445 nan 8.150 nan 0.000 0.453 180 G N -0.797 108.059 108.800 0.093 0.000 2.417 180 G HA2 0.163 4.122 3.960 -0.001 0.000 0.212 180 G HA3 0.163 4.122 3.960 -0.001 0.000 0.212 180 G C 1.766 176.782 174.900 0.194 0.000 1.187 180 G CA 1.056 46.217 45.100 0.103 0.000 0.804 180 G HN 0.683 nan 8.290 nan 0.000 0.534 181 A N 1.566 124.475 122.820 0.148 0.000 1.851 181 A HA 0.178 4.498 4.320 -0.001 0.000 0.216 181 A C 2.844 180.549 177.584 0.201 0.000 1.195 181 A CA 2.664 54.816 52.037 0.191 0.000 0.622 181 A CB -1.172 17.906 19.000 0.131 0.000 0.831 181 A HN 1.024 nan 8.150 nan 0.000 0.444 182 A N -0.198 122.721 122.820 0.165 0.000 2.023 182 A HA -0.045 4.275 4.320 -0.001 0.000 0.223 182 A C 2.321 179.973 177.584 0.114 0.000 1.180 182 A CA 2.442 54.555 52.037 0.127 0.000 0.659 182 A CB -1.064 18.003 19.000 0.111 0.000 0.817 182 A HN 1.360 nan 8.150 nan 0.000 0.466 183 A N -0.871 122.038 122.820 0.149 0.000 2.248 183 A HA 0.253 4.573 4.320 -0.001 0.000 0.210 183 A C 2.028 179.656 177.584 0.073 0.000 1.174 183 A CA 1.341 53.451 52.037 0.122 0.000 0.750 183 A CB -0.980 18.129 19.000 0.182 0.000 0.780 183 A HN 0.806 nan 8.150 nan 0.000 0.478 184 G N -1.013 107.846 108.800 0.098 0.000 2.744 184 G HA2 0.082 4.041 3.960 -0.001 0.000 0.211 184 G HA3 0.082 4.041 3.960 -0.001 0.000 0.211 184 G C 1.228 176.143 174.900 0.025 0.000 1.143 184 G CA 0.767 45.899 45.100 0.054 0.000 0.788 184 G HN 0.266 nan 8.290 nan 0.000 0.534 185 V N 0.615 120.545 119.914 0.026 0.000 2.527 185 V HA -0.225 3.895 4.120 -0.001 0.000 0.255 185 V C 2.907 179.001 176.094 0.000 0.000 1.081 185 V CA 1.481 63.787 62.300 0.009 0.000 1.092 185 V CB -0.343 31.486 31.823 0.011 0.000 0.673 185 V HN 0.290 nan 8.190 nan 0.000 0.470 186 V N -0.375 119.537 119.914 -0.005 0.000 2.237 186 V HA -0.100 4.020 4.120 -0.001 0.000 0.245 186 V C 1.538 177.626 176.094 -0.010 0.000 1.046 186 V CA 1.511 63.803 62.300 -0.012 0.000 1.007 186 V CB -0.638 31.169 31.823 -0.026 0.000 0.638 186 V HN 0.578 nan 8.190 nan 0.000 0.445 187 A N -0.232 122.579 122.820 -0.014 0.000 2.272 187 A HA 0.588 4.907 4.320 -0.001 0.000 0.275 187 A C 0.890 178.488 177.584 0.024 0.000 1.096 187 A CA 0.210 52.249 52.037 0.003 0.000 0.822 187 A CB -0.284 18.713 19.000 -0.004 0.000 1.088 187 A HN 0.533 nan 8.150 nan 0.000 0.495 188 G N -0.326 108.506 108.800 0.053 0.000 2.670 188 G HA2 0.308 4.268 3.960 -0.001 0.000 0.233 188 G HA3 0.308 4.268 3.960 -0.001 0.000 0.233 188 G C -1.630 173.292 174.900 0.036 0.000 1.251 188 G CA -0.268 44.877 45.100 0.075 0.000 0.849 188 G HN 0.458 nan 8.290 nan 0.000 0.588 189 P HA -0.084 nan 4.420 nan 0.000 0.218 189 P C 1.550 178.740 177.300 -0.184 0.000 1.149 189 P CA 0.978 63.972 63.100 -0.176 0.000 0.817 189 P CB 0.012 31.520 31.700 -0.320 0.000 0.785 190 F N -0.505 119.444 119.950 -0.002 0.000 2.333 190 F HA -0.075 4.451 4.527 -0.001 0.000 0.300 190 F C 2.478 178.289 175.800 0.019 0.000 1.083 190 F CA 1.287 59.289 58.000 0.003 0.000 1.395 190 F CB -1.378 37.623 39.000 0.002 0.000 1.056 190 F HN -0.030 nan 8.300 nan 0.000 0.529 191 G N 0.086 108.993 108.800 0.178 0.000 2.408 191 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 191 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 191 G C 1.569 176.539 174.900 0.116 0.000 1.150 191 G CA 0.605 45.782 45.100 0.128 0.000 0.776 191 G HN 0.186 nan 8.290 nan 0.000 0.542 192 L N 0.682 121.950 121.223 0.076 0.000 2.017 192 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 192 L C 2.831 179.763 176.870 0.103 0.000 1.073 192 L CA 1.117 56.007 54.840 0.082 0.000 0.745 192 L CB -0.544 41.518 42.059 0.005 0.000 0.894 192 L HN 0.200 nan 8.230 nan 0.000 0.432 193 I N -0.697 119.906 120.570 0.055 0.000 2.113 193 I HA -0.397 3.773 4.170 -0.001 0.000 0.242 193 I C 2.409 178.605 176.117 0.132 0.000 1.064 193 I CA 1.734 63.076 61.300 0.070 0.000 1.320 193 I CB -0.474 37.574 38.000 0.079 0.000 1.028 193 I HN 0.200 nan 8.210 nan 0.000 0.406 194 I N 0.145 120.799 120.570 0.139 0.000 2.127 194 I HA -0.338 3.832 4.170 -0.001 0.000 0.241 194 I C 2.874 179.090 176.117 0.165 0.000 1.075 194 I CA 1.896 63.281 61.300 0.142 0.000 1.334 194 I CB -0.532 37.550 38.000 0.137 0.000 1.040 194 I HN 0.345 nan 8.210 nan 0.000 0.405 195 S N 0.513 116.329 115.700 0.194 0.000 2.343 195 S HA -0.307 4.162 4.470 -0.001 0.000 0.219 195 S C 2.262 176.973 174.600 0.186 0.000 1.033 195 S CA 1.505 59.839 58.200 0.224 0.000 1.014 195 S CB -0.776 62.591 63.200 0.278 0.000 0.915 195 S HN 0.508 nan 8.310 nan 0.000 0.435 196 Y N 1.710 122.044 120.300 0.056 0.000 2.224 196 Y HA -0.070 4.480 4.550 -0.001 0.000 0.289 196 Y C 2.607 178.514 175.900 0.012 0.000 1.146 196 Y CA 1.744 59.851 58.100 0.012 0.000 1.182 196 Y CB -0.458 37.984 38.460 -0.030 0.000 0.983 196 Y HN 0.349 nan 8.280 nan 0.000 0.524 197 S N 0.579 116.446 115.700 0.278 0.000 2.356 197 S HA -0.181 4.288 4.470 -0.001 0.000 0.223 197 S C 1.902 176.548 174.600 0.077 0.000 1.032 197 S CA 1.370 59.672 58.200 0.171 0.000 1.005 197 S CB -0.373 62.910 63.200 0.140 0.000 0.867 197 S HN 0.424 nan 8.310 nan 0.000 0.449 198 I N 1.615 122.229 120.570 0.074 0.000 2.248 198 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 198 I C 2.343 178.453 176.117 -0.012 0.000 1.107 198 I CA 1.439 62.760 61.300 0.035 0.000 1.373 198 I CB -1.393 36.635 38.000 0.046 0.000 1.055 198 I HN 0.264 nan 8.210 nan 0.000 0.418 199 A N 0.621 123.417 122.820 -0.039 0.000 2.109 199 A HA 0.201 4.521 4.320 -0.001 0.000 0.220 199 A C 2.533 180.074 177.584 -0.072 0.000 1.613 199 A CA 1.106 53.103 52.037 -0.067 0.000 0.620 199 A CB -1.287 17.674 19.000 -0.065 0.000 1.212 199 A HN 0.301 nan 8.150 nan 0.000 0.508 200 A N -0.520 122.181 122.820 -0.198 0.000 1.971 200 A HA -0.083 4.236 4.320 -0.001 0.000 0.222 200 A C 2.322 179.870 177.584 -0.060 0.000 1.182 200 A CA 2.567 54.502 52.037 -0.171 0.000 0.649 200 A CB -1.590 17.012 19.000 -0.664 0.000 0.818 200 A HN 0.958 nan 8.150 nan 0.000 0.458 201 G N -0.932 107.843 108.800 -0.043 0.000 2.484 201 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.215 201 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.215 201 G C 1.539 176.440 174.900 0.000 0.000 1.219 201 G CA 1.223 46.328 45.100 0.007 0.000 0.791 201 G HN 0.354 nan 8.290 nan 0.000 0.550 202 V N 0.232 120.142 119.914 -0.007 0.000 2.343 202 V HA -0.150 3.969 4.120 -0.001 0.000 0.247 202 V C 3.036 179.108 176.094 -0.036 0.000 1.051 202 V CA 1.405 63.700 62.300 -0.008 0.000 1.036 202 V CB -0.131 31.694 31.823 0.003 0.000 0.654 202 V HN 0.231 nan 8.190 nan 0.000 0.451 203 V N -0.172 119.715 119.914 -0.045 0.000 2.223 203 V HA -0.192 3.927 4.120 -0.001 0.000 0.244 203 V C 2.416 178.477 176.094 -0.055 0.000 1.045 203 V CA 1.936 64.190 62.300 -0.076 0.000 1.000 203 V CB -0.616 31.161 31.823 -0.077 0.000 0.635 203 V HN 0.539 nan 8.190 nan 0.000 0.445 204 E N 0.327 120.519 120.200 -0.012 0.000 2.418 204 E HA -0.055 4.295 4.350 -0.001 0.000 0.197 204 E C 2.003 178.605 176.600 0.005 0.000 1.026 204 E CA 1.015 57.419 56.400 0.007 0.000 0.862 204 E CB -0.287 29.434 29.700 0.036 0.000 0.799 204 E HN 0.654 nan 8.360 nan 0.000 0.518 205 G N 1.160 109.957 108.800 -0.006 0.000 2.473 205 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.212 205 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.212 205 G C 1.662 176.558 174.900 -0.007 0.000 1.211 205 G CA 0.208 45.309 45.100 0.001 0.000 0.813 205 G HN 0.117 nan 8.290 nan 0.000 0.541 206 K N -0.742 119.637 120.400 -0.035 0.000 2.344 206 K HA 0.379 4.698 4.320 -0.001 0.000 0.200 206 K C 2.453 178.979 176.600 -0.122 0.000 1.132 206 K CA -0.262 55.993 56.287 -0.053 0.000 0.935 206 K CB 0.025 32.503 32.500 -0.038 0.000 1.089 206 K HN 0.122 nan 8.250 nan 0.000 0.496 207 L N 1.361 122.446 121.223 -0.229 0.000 1.932 207 L HA -0.219 4.121 4.340 -0.001 0.000 0.217 207 L C 2.297 179.157 176.870 -0.015 0.000 1.077 207 L CA 1.144 55.782 54.840 -0.336 0.000 0.765 207 L CB -0.628 41.196 42.059 -0.392 0.000 0.888 207 L HN 0.153 nan 8.230 nan 0.000 0.433 208 I N 0.116 120.671 120.570 -0.024 0.000 2.145 208 I HA -0.210 3.960 4.170 -0.001 0.000 0.244 208 I C 0.047 176.219 176.117 0.093 0.000 1.075 208 I CA 2.057 63.369 61.300 0.019 0.000 1.332 208 I CB -2.505 35.488 38.000 -0.011 0.000 1.033 208 I HN 0.198 nan 8.210 nan 0.000 0.410 209 P HA -0.133 nan 4.420 nan 0.000 0.216 209 P C 1.635 179.002 177.300 0.111 0.000 1.153 209 P CA 1.228 64.377 63.100 0.081 0.000 0.848 209 P CB -0.034 31.695 31.700 0.050 0.000 0.787 210 E N -0.279 120.000 120.200 0.132 0.000 2.058 210 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 210 E C 2.133 178.852 176.600 0.199 0.000 0.997 210 E CA 1.094 57.607 56.400 0.188 0.000 0.801 210 E CB -0.942 28.943 29.700 0.309 0.000 0.746 210 E HN 0.274 nan 8.360 nan 0.000 0.450 211 L N 0.690 122.068 121.223 0.258 0.000 1.989 211 L HA -0.208 4.132 4.340 -0.001 0.000 0.211 211 L C 2.568 179.677 176.870 0.398 0.000 1.071 211 L CA 1.391 56.420 54.840 0.315 0.000 0.749 211 L CB -0.562 41.649 42.059 0.253 0.000 0.890 211 L HN 0.088 nan 8.230 nan 0.000 0.431 212 K N -0.163 120.444 120.400 0.345 0.000 2.281 212 K HA -0.196 4.124 4.320 -0.001 0.000 0.203 212 K C 1.854 178.443 176.600 -0.018 0.000 1.046 212 K CA 1.012 57.359 56.287 0.100 0.000 0.938 212 K CB -0.203 32.373 32.500 0.126 0.000 0.737 212 K HN 0.402 nan 8.250 nan 0.000 0.458 213 N N 0.671 119.399 118.700 0.046 0.000 2.173 213 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 213 N C 1.450 176.960 175.510 -0.001 0.000 1.025 213 N CA 1.060 54.124 53.050 0.023 0.000 0.852 213 N CB 0.230 38.747 38.487 0.051 0.000 0.998 213 N HN -0.030 nan 8.380 nan 0.000 0.427 214 K N 1.540 121.946 120.400 0.009 0.000 2.057 214 K HA 0.021 4.340 4.320 -0.001 0.000 0.206 214 K C 1.821 178.389 176.600 -0.054 0.000 1.050 214 K CA 0.192 56.475 56.287 -0.006 0.000 0.935 214 K CB -0.696 31.805 32.500 0.002 0.000 0.715 214 K HN 0.119 nan 8.250 nan 0.000 0.439 215 L N 1.302 122.427 121.223 -0.163 0.000 2.137 215 L HA -0.252 4.087 4.340 -0.001 0.000 0.213 215 L C 1.918 178.686 176.870 -0.169 0.000 1.085 215 L CA 1.911 56.554 54.840 -0.328 0.000 0.760 215 L CB -0.381 41.125 42.059 -0.922 0.000 0.893 215 L HN 0.246 nan 8.230 nan 0.000 0.434 216 K N -0.833 119.499 120.400 -0.113 0.000 2.098 216 K HA -0.109 4.211 4.320 -0.001 0.000 0.203 216 K C 2.285 178.893 176.600 0.014 0.000 1.051 216 K CA 1.136 57.398 56.287 -0.041 0.000 0.957 216 K CB 0.104 32.583 32.500 -0.034 0.000 0.738 216 K HN 0.415 nan 8.250 nan 0.000 0.447 217 S N -0.010 115.702 115.700 0.020 0.000 2.399 217 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 217 S C 1.946 176.614 174.600 0.113 0.000 1.022 217 S CA 1.208 59.442 58.200 0.056 0.000 0.983 217 S CB -0.355 62.868 63.200 0.038 0.000 0.803 217 S HN 0.102 nan 8.310 nan 0.000 0.480 218 V N 2.111 122.085 119.914 0.100 0.000 2.229 218 V HA -0.167 3.952 4.120 -0.001 0.000 0.243 218 V C 2.906 179.107 176.094 0.178 0.000 1.042 218 V CA 2.231 64.642 62.300 0.186 0.000 1.000 218 V CB -1.011 30.854 31.823 0.070 0.000 0.637 218 V HN 0.642 nan 8.190 nan 0.000 0.446 219 Q N -0.171 119.686 119.800 0.096 0.000 2.248 219 Q HA -0.288 4.051 4.340 -0.001 0.000 0.208 219 Q C 2.093 178.094 176.000 0.003 0.000 0.984 219 Q CA 2.003 57.782 55.803 -0.041 0.000 0.875 219 Q CB -0.180 28.648 28.738 0.150 0.000 0.910 219 Q HN 0.623 nan 8.270 nan 0.000 0.433 220 N N -0.281 118.461 118.700 0.070 0.000 2.135 220 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 220 N C 1.458 177.022 175.510 0.088 0.000 1.027 220 N CA 1.259 54.351 53.050 0.071 0.000 0.849 220 N CB -0.335 38.197 38.487 0.076 0.000 1.002 220 N HN 0.381 nan 8.380 nan 0.000 0.425 221 F N 0.769 120.727 119.950 0.014 0.000 2.146 221 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 221 F C 2.206 177.999 175.800 -0.011 0.000 1.096 221 F CA 0.891 58.900 58.000 0.014 0.000 1.275 221 F CB -0.923 38.111 39.000 0.057 0.000 1.008 221 F HN 0.023 nan 8.300 nan 0.000 0.480 222 F N 1.272 120.965 119.950 -0.427 0.000 2.115 222 F HA -0.263 4.264 4.527 -0.001 0.000 0.300 222 F C 2.139 177.612 175.800 -0.546 0.000 1.092 222 F CA 2.480 60.096 58.000 -0.640 0.000 1.245 222 F CB -1.072 37.411 39.000 -0.860 0.000 0.995 222 F HN 0.021 nan 8.300 nan 0.000 0.481 223 T N -0.184 114.153 114.554 -0.361 0.000 2.668 223 T HA -0.181 4.168 4.350 -0.001 0.000 0.262 223 T C 2.076 176.552 174.700 -0.374 0.000 1.045 223 T CA 2.582 64.468 62.100 -0.358 0.000 1.152 223 T CB -0.719 68.097 68.868 -0.087 0.000 0.864 223 T HN 0.589 nan 8.240 nan 0.000 0.419 224 T N 1.530 115.925 114.554 -0.266 0.000 2.699 224 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 224 T C 1.993 176.519 174.700 -0.290 0.000 1.036 224 T CA 1.364 63.339 62.100 -0.208 0.000 1.147 224 T CB -0.816 67.992 68.868 -0.100 0.000 0.862 224 T HN 0.306 nan 8.240 nan 0.000 0.446 225 L N 0.480 121.412 121.223 -0.485 0.000 2.027 225 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 225 L C 2.907 179.525 176.870 -0.420 0.000 1.074 225 L CA 1.746 56.296 54.840 -0.484 0.000 0.745 225 L CB -0.722 40.866 42.059 -0.785 0.000 0.898 225 L HN 0.385 nan 8.230 nan 0.000 0.433 226 S N -0.034 115.318 115.700 -0.580 0.000 2.387 226 S HA -0.250 4.219 4.470 -0.001 0.000 0.230 226 S C 1.613 176.033 174.600 -0.299 0.000 1.035 226 S CA 2.180 60.081 58.200 -0.499 0.000 1.014 226 S CB -0.551 62.206 63.200 -0.738 0.000 0.836 226 S HN 0.628 nan 8.310 nan 0.000 0.466 227 N N -0.581 117.959 118.700 -0.267 0.000 2.270 227 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 227 N C 1.695 177.124 175.510 -0.136 0.000 1.016 227 N CA 1.328 54.276 53.050 -0.170 0.000 0.870 227 N CB -0.221 38.181 38.487 -0.143 0.000 0.979 227 N HN 0.257 nan 8.380 nan 0.000 0.431 228 T N 0.113 114.578 114.554 -0.148 0.000 2.881 228 T HA -0.046 4.303 4.350 -0.001 0.000 0.270 228 T C 1.847 176.491 174.700 -0.093 0.000 1.068 228 T CA 0.548 62.585 62.100 -0.105 0.000 1.131 228 T CB -0.009 68.800 68.868 -0.099 0.000 0.871 228 T HN -0.025 nan 8.240 nan 0.000 0.479 229 V N 0.887 120.732 119.914 -0.116 0.000 2.302 229 V HA -0.066 4.053 4.120 -0.001 0.000 0.243 229 V C 2.404 178.452 176.094 -0.077 0.000 1.036 229 V CA 1.477 63.722 62.300 -0.090 0.000 1.020 229 V CB -0.358 31.403 31.823 -0.104 0.000 0.657 229 V HN 0.419 nan 8.190 nan 0.000 0.453 230 K N -0.197 120.149 120.400 -0.090 0.000 2.127 230 K HA -0.323 3.996 4.320 -0.001 0.000 0.208 230 K C 2.203 178.765 176.600 -0.064 0.000 1.047 230 K CA 2.032 58.275 56.287 -0.074 0.000 0.927 230 K CB -0.201 32.252 32.500 -0.078 0.000 0.716 230 K HN 0.362 nan 8.250 nan 0.000 0.450 231 Q N 0.786 120.546 119.800 -0.066 0.000 1.967 231 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 231 Q C 1.998 177.965 176.000 -0.055 0.000 0.985 231 Q CA 2.106 57.874 55.803 -0.058 0.000 0.839 231 Q CB -0.509 28.196 28.738 -0.055 0.000 0.906 231 Q HN 0.275 nan 8.270 nan 0.000 0.423 232 A N 0.929 123.721 122.820 -0.048 0.000 1.884 232 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 232 A C 2.068 179.624 177.584 -0.047 0.000 1.197 232 A CA 2.083 54.099 52.037 -0.037 0.000 0.637 232 A CB -1.197 17.791 19.000 -0.020 0.000 0.827 232 A HN 0.567 nan 8.150 nan 0.000 0.450 233 N N -0.526 118.146 118.700 -0.046 0.000 2.149 233 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 233 N C 1.773 177.242 175.510 -0.069 0.000 1.019 233 N CA 1.734 54.755 53.050 -0.049 0.000 0.857 233 N CB -0.267 38.196 38.487 -0.041 0.000 0.997 233 N HN 0.717 nan 8.380 nan 0.000 0.426 234 K N 0.709 121.068 120.400 -0.069 0.000 2.062 234 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 234 K C 0.983 177.523 176.600 -0.100 0.000 1.051 234 K CA 1.167 57.409 56.287 -0.076 0.000 0.941 234 K CB 0.135 32.597 32.500 -0.064 0.000 0.719 234 K HN -0.020 nan 8.250 nan 0.000 0.440 235 D N 1.000 121.339 120.400 -0.101 0.000 2.097 235 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 235 D C 1.933 178.103 176.300 -0.217 0.000 0.989 235 D CA 1.093 55.018 54.000 -0.125 0.000 0.827 235 D CB -0.136 40.612 40.800 -0.087 0.000 0.966 235 D HN 0.246 nan 8.370 nan 0.000 0.456 236 I N 1.029 121.456 120.570 -0.238 0.000 2.163 236 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 236 I C 1.726 177.580 176.117 -0.439 0.000 1.085 236 I CA 1.258 62.285 61.300 -0.456 0.000 1.347 236 I CB -0.189 37.664 38.000 -0.245 0.000 1.044 236 I HN -0.099 nan 8.210 nan 0.000 0.408 237 D N 1.003 121.261 120.400 -0.237 0.000 2.144 237 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 237 D C 2.204 178.399 176.300 -0.175 0.000 0.984 237 D CA 1.436 55.332 54.000 -0.173 0.000 0.834 237 D CB -0.178 40.559 40.800 -0.104 0.000 0.955 237 D HN 0.348 nan 8.370 nan 0.000 0.465 238 A N 0.738 123.452 122.820 -0.178 0.000 1.930 238 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 238 A C 2.268 179.742 177.584 -0.184 0.000 1.175 238 A CA 1.996 53.942 52.037 -0.151 0.000 0.627 238 A CB -0.744 18.176 19.000 -0.133 0.000 0.815 238 A HN 0.230 nan 8.150 nan 0.000 0.443 239 A N 0.007 122.661 122.820 -0.277 0.000 1.877 239 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 239 A C 2.104 179.560 177.584 -0.213 0.000 1.186 239 A CA 1.736 53.597 52.037 -0.294 0.000 0.620 239 A CB -0.465 18.231 19.000 -0.506 0.000 0.822 239 A HN 0.508 nan 8.150 nan 0.000 0.443 240 K N -0.466 119.779 120.400 -0.258 0.000 2.103 240 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 240 K C 1.968 178.541 176.600 -0.045 0.000 1.048 240 K CA 1.119 57.345 56.287 -0.102 0.000 0.930 240 K CB -0.373 32.070 32.500 -0.095 0.000 0.716 240 K HN 0.444 nan 8.250 nan 0.000 0.444 241 L N 2.040 123.221 121.223 -0.070 0.000 1.948 241 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 241 L C 2.377 179.239 176.870 -0.013 0.000 1.074 241 L CA 1.846 56.665 54.840 -0.036 0.000 0.753 241 L CB -0.792 41.237 42.059 -0.050 0.000 0.888 241 L HN 0.182 nan 8.230 nan 0.000 0.432 242 K N -0.185 120.186 120.400 -0.048 0.000 2.097 242 K HA -0.271 4.048 4.320 -0.001 0.000 0.214 242 K C 2.225 178.857 176.600 0.053 0.000 1.052 242 K CA 2.228 58.487 56.287 -0.047 0.000 0.932 242 K CB -0.288 32.100 32.500 -0.187 0.000 0.716 242 K HN 0.386 nan 8.250 nan 0.000 0.455 243 L N 0.255 121.512 121.223 0.057 0.000 1.970 243 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 243 L C 2.904 179.864 176.870 0.150 0.000 1.071 243 L CA 2.231 57.166 54.840 0.159 0.000 0.751 243 L CB -1.023 41.124 42.059 0.146 0.000 0.889 243 L HN 0.524 nan 8.230 nan 0.000 0.432 244 T N -3.490 111.121 114.554 0.095 0.000 2.777 244 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 244 T C 1.827 176.579 174.700 0.087 0.000 1.040 244 T CA 1.668 63.816 62.100 0.080 0.000 1.141 244 T CB -0.903 67.996 68.868 0.052 0.000 0.868 244 T HN 0.497 nan 8.240 nan 0.000 0.444 245 T N -0.685 113.922 114.554 0.088 0.000 2.962 245 T HA -0.037 4.313 4.350 -0.001 0.000 0.270 245 T C 1.818 176.605 174.700 0.145 0.000 1.088 245 T CA 1.423 63.581 62.100 0.096 0.000 1.127 245 T CB -0.360 68.555 68.868 0.080 0.000 0.883 245 T HN 0.503 nan 8.240 nan 0.000 0.493 246 E N 1.611 121.931 120.200 0.200 0.000 2.028 246 E HA 0.040 4.389 4.350 -0.001 0.000 0.190 246 E C 2.027 178.722 176.600 0.158 0.000 0.984 246 E CA 0.870 57.425 56.400 0.258 0.000 0.800 246 E CB -0.718 29.235 29.700 0.422 0.000 0.758 246 E HN 0.587 nan 8.360 nan 0.000 0.448 247 I N 0.832 121.479 120.570 0.127 0.000 2.147 247 I HA -0.397 3.773 4.170 -0.001 0.000 0.245 247 I C 2.346 178.490 176.117 0.045 0.000 1.059 247 I CA 1.699 63.041 61.300 0.070 0.000 1.320 247 I CB -0.461 37.577 38.000 0.062 0.000 1.021 247 I HN 0.254 nan 8.210 nan 0.000 0.415 248 A N 0.074 122.929 122.820 0.057 0.000 1.970 248 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 248 A C 2.494 180.105 177.584 0.044 0.000 1.170 248 A CA 1.348 53.409 52.037 0.040 0.000 0.645 248 A CB -0.634 18.392 19.000 0.042 0.000 0.816 248 A HN 0.443 nan 8.150 nan 0.000 0.447 249 A N 0.236 123.105 122.820 0.081 0.000 1.898 249 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 249 A C 2.058 179.669 177.584 0.045 0.000 1.181 249 A CA 1.430 53.533 52.037 0.109 0.000 0.620 249 A CB -0.571 18.545 19.000 0.193 0.000 0.819 249 A HN 0.483 nan 8.150 nan 0.000 0.442 250 I N -0.228 120.346 120.570 0.006 0.000 2.286 250 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 250 I C 2.689 178.743 176.117 -0.106 0.000 1.115 250 I CA 0.962 62.192 61.300 -0.117 0.000 1.392 250 I CB -0.767 37.178 38.000 -0.092 0.000 1.065 250 I HN 0.404 nan 8.210 nan 0.000 0.418 251 G N 0.798 109.568 108.800 -0.050 0.000 2.476 251 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 251 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 251 G C 1.523 176.393 174.900 -0.050 0.000 1.164 251 G CA 0.678 45.750 45.100 -0.047 0.000 0.768 251 G HN 0.301 nan 8.290 nan 0.000 0.560 252 E N 0.549 120.730 120.200 -0.033 0.000 2.070 252 E HA -0.148 4.201 4.350 -0.001 0.000 0.197 252 E C 2.656 179.230 176.600 -0.042 0.000 1.004 252 E CA 0.967 57.354 56.400 -0.022 0.000 0.805 252 E CB -0.345 29.360 29.700 0.008 0.000 0.744 252 E HN 0.574 nan 8.360 nan 0.000 0.451 253 I N 0.855 121.376 120.570 -0.082 0.000 2.113 253 I HA -0.282 3.888 4.170 -0.001 0.000 0.238 253 I C 2.700 178.780 176.117 -0.063 0.000 1.070 253 I CA 1.161 62.416 61.300 -0.076 0.000 1.332 253 I CB -0.463 37.452 38.000 -0.141 0.000 1.044 253 I HN 0.078 nan 8.210 nan 0.000 0.402 254 K N 0.866 121.201 120.400 -0.109 0.000 2.049 254 K HA -0.326 3.993 4.320 -0.001 0.000 0.219 254 K C 2.230 178.784 176.600 -0.077 0.000 1.056 254 K CA 3.177 59.393 56.287 -0.119 0.000 0.946 254 K CB -0.385 32.042 32.500 -0.121 0.000 0.723 254 K HN 0.547 nan 8.250 nan 0.000 0.453 255 T N -0.709 113.806 114.554 -0.065 0.000 2.684 255 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 255 T C 1.705 176.369 174.700 -0.061 0.000 1.036 255 T CA 1.418 63.480 62.100 -0.064 0.000 1.148 255 T CB -0.379 68.453 68.868 -0.060 0.000 0.863 255 T HN 0.228 nan 8.240 nan 0.000 0.436 256 E N 1.150 121.327 120.200 -0.039 0.000 2.049 256 E HA -0.109 4.240 4.350 -0.001 0.000 0.198 256 E C 2.583 179.176 176.600 -0.013 0.000 1.007 256 E CA 1.918 58.305 56.400 -0.023 0.000 0.809 256 E CB -1.294 28.410 29.700 0.007 0.000 0.749 256 E HN 0.668 nan 8.360 nan 0.000 0.450 257 T N 1.311 115.875 114.554 0.016 0.000 2.607 257 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 257 T C 1.881 176.591 174.700 0.016 0.000 1.049 257 T CA 1.715 63.845 62.100 0.050 0.000 1.162 257 T CB -0.334 68.567 68.868 0.054 0.000 0.863 257 T HN 0.282 nan 8.240 nan 0.000 0.424 258 E N 0.137 120.337 120.200 -0.001 0.000 2.097 258 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 258 E C 2.258 178.940 176.600 0.136 0.000 1.000 258 E CA 1.532 57.972 56.400 0.067 0.000 0.804 258 E CB -0.079 29.647 29.700 0.044 0.000 0.740 258 E HN 0.450 nan 8.360 nan 0.000 0.454 259 T N -0.100 114.421 114.554 -0.055 0.000 2.588 259 T HA -0.161 4.189 4.350 -0.001 0.000 0.261 259 T C 1.893 176.418 174.700 -0.292 0.000 1.069 259 T CA 1.998 63.948 62.100 -0.250 0.000 1.172 259 T CB -0.787 67.879 68.868 -0.337 0.000 0.863 259 T HN 0.258 nan 8.240 nan 0.000 0.408 260 T N 2.169 116.612 114.554 -0.185 0.000 2.653 260 T HA -0.272 4.077 4.350 -0.001 0.000 0.267 260 T C 2.027 176.731 174.700 0.007 0.000 1.037 260 T CA 1.896 63.975 62.100 -0.036 0.000 1.159 260 T CB -0.368 68.523 68.868 0.037 0.000 0.859 260 T HN 0.155 nan 8.240 nan 0.000 0.449 261 R N 0.927 121.428 120.500 0.002 0.000 2.097 261 R HA -0.062 4.278 4.340 -0.001 0.000 0.236 261 R C 2.035 178.297 176.300 -0.064 0.000 1.135 261 R CA 1.727 57.799 56.100 -0.047 0.000 0.934 261 R CB -1.381 28.864 30.300 -0.091 0.000 0.846 261 R HN 0.500 nan 8.270 nan 0.000 0.431 262 F N -0.544 119.309 119.950 -0.162 0.000 2.120 262 F HA -0.279 4.248 4.527 -0.001 0.000 0.300 262 F C 2.091 177.839 175.800 -0.087 0.000 1.095 262 F CA 1.431 59.331 58.000 -0.167 0.000 1.249 262 F CB -0.522 38.344 39.000 -0.222 0.000 0.995 262 F HN 0.091 nan 8.300 nan 0.000 0.480 263 Y N -0.469 119.880 120.300 0.082 0.000 2.207 263 Y HA -0.186 4.363 4.550 -0.001 0.000 0.287 263 Y C 2.573 178.503 175.900 0.050 0.000 1.156 263 Y CA 0.402 58.551 58.100 0.081 0.000 1.182 263 Y CB -1.430 37.114 38.460 0.139 0.000 0.979 263 Y HN -0.146 nan 8.280 nan 0.000 0.521 264 V N 0.355 120.351 119.914 0.136 0.000 2.453 264 V HA -0.283 3.837 4.120 -0.001 0.000 0.252 264 V C 1.680 177.777 176.094 0.004 0.000 1.068 264 V CA 2.141 64.450 62.300 0.014 0.000 1.070 264 V CB -0.537 31.238 31.823 -0.079 0.000 0.664 264 V HN 0.275 nan 8.190 nan 0.000 0.461 265 D N -1.503 118.872 120.400 -0.041 0.000 2.350 265 D HA -0.125 4.515 4.640 -0.001 0.000 0.216 265 D C 1.773 178.060 176.300 -0.023 0.000 0.968 265 D CA 0.726 54.677 54.000 -0.082 0.000 0.894 265 D CB -0.136 40.563 40.800 -0.169 0.000 0.909 265 D HN 0.520 nan 8.370 nan 0.000 0.520 266 Y N 0.600 120.940 120.300 0.067 0.000 2.373 266 Y HA -0.069 4.480 4.550 -0.001 0.000 0.293 266 Y C 1.218 177.140 175.900 0.037 0.000 1.129 266 Y CA 0.814 58.947 58.100 0.054 0.000 1.226 266 Y CB 0.270 38.761 38.460 0.051 0.000 1.000 266 Y HN -0.127 nan 8.280 nan 0.000 0.549 267 D N -2.234 118.277 120.400 0.184 0.000 2.034 267 D HA -0.197 4.442 4.640 -0.001 0.000 0.191 267 D C 0.003 176.384 176.300 0.135 0.000 1.386 267 D CA 1.297 55.370 54.000 0.121 0.000 1.458 267 D CB -1.405 39.459 40.800 0.107 0.000 1.379 267 D HN 0.235 nan 8.370 nan 0.000 0.579 268 D N 1.264 121.751 120.400 0.146 0.000 2.385 268 D HA 0.041 4.680 4.640 -0.001 0.000 0.260 268 D C 1.470 177.867 176.300 0.162 0.000 1.326 268 D CA 0.143 54.225 54.000 0.137 0.000 1.023 268 D CB -0.135 40.705 40.800 0.066 0.000 1.083 268 D HN 0.361 nan 8.370 nan 0.000 0.517 269 L N 2.745 124.090 121.223 0.204 0.000 2.642 269 L HA -0.112 4.228 4.340 -0.001 0.000 0.236 269 L C 1.648 178.662 176.870 0.239 0.000 1.169 269 L CA 0.574 55.494 54.840 0.133 0.000 0.851 269 L CB -0.038 41.991 42.059 -0.050 0.000 0.968 269 L HN 0.473 nan 8.230 nan 0.000 0.453 270 M N -1.222 118.531 119.600 0.255 0.000 2.313 270 M HA 0.157 4.636 4.480 -0.001 0.000 0.273 270 M C 0.426 176.801 176.300 0.126 0.000 1.049 270 M CA 0.006 55.442 55.300 0.227 0.000 1.004 270 M CB 0.239 33.004 32.600 0.276 0.000 1.461 270 M HN 0.060 nan 8.290 nan 0.000 0.514 271 L N 2.130 123.409 121.223 0.095 0.000 2.559 271 L HA -0.063 4.276 4.340 -0.001 0.000 0.274 271 L C 1.547 178.422 176.870 0.007 0.000 1.205 271 L CA 0.017 54.864 54.840 0.011 0.000 0.907 271 L CB 0.947 42.988 42.059 -0.031 0.000 1.153 271 L HN 0.398 nan 8.230 nan 0.000 0.490 272 S N 4.994 120.678 115.700 -0.027 0.000 2.365 272 S HA -0.238 4.232 4.470 -0.001 0.000 0.225 272 S C 1.610 176.192 174.600 -0.030 0.000 1.039 272 S CA 1.440 59.630 58.200 -0.017 0.000 1.033 272 S CB -0.440 62.742 63.200 -0.030 0.000 0.887 272 S HN 0.698 nan 8.310 nan 0.000 0.447 273 L N 0.628 121.774 121.223 -0.127 0.000 1.951 273 L HA -0.143 4.196 4.340 -0.001 0.000 0.222 273 L C 2.778 179.609 176.870 -0.064 0.000 1.078 273 L CA 1.984 56.678 54.840 -0.243 0.000 0.778 273 L CB -1.009 40.610 42.059 -0.734 0.000 0.893 273 L HN 0.354 nan 8.230 nan 0.000 0.436 274 L N -0.015 121.192 121.223 -0.026 0.000 2.129 274 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 274 L C 2.527 179.553 176.870 0.260 0.000 1.087 274 L CA 1.742 56.710 54.840 0.214 0.000 0.757 274 L CB -0.339 41.833 42.059 0.189 0.000 0.896 274 L HN 0.109 nan 8.230 nan 0.000 0.434 275 K N -0.472 120.050 120.400 0.204 0.000 2.031 275 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 275 K C 2.070 178.759 176.600 0.149 0.000 1.049 275 K CA 1.246 57.651 56.287 0.197 0.000 0.939 275 K CB -0.131 32.418 32.500 0.082 0.000 0.717 275 K HN 0.248 nan 8.250 nan 0.000 0.438 276 E N 0.328 120.594 120.200 0.110 0.000 2.031 276 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 276 E C 2.015 178.698 176.600 0.138 0.000 0.994 276 E CA 1.348 57.808 56.400 0.099 0.000 0.800 276 E CB -0.628 29.117 29.700 0.076 0.000 0.752 276 E HN 0.341 nan 8.360 nan 0.000 0.447 277 A N 1.665 124.609 122.820 0.205 0.000 1.915 277 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 277 A C 2.438 180.120 177.584 0.163 0.000 1.198 277 A CA 2.933 55.108 52.037 0.229 0.000 0.647 277 A CB -0.821 18.414 19.000 0.391 0.000 0.825 277 A HN 0.305 nan 8.150 nan 0.000 0.456 278 A N -0.803 122.129 122.820 0.187 0.000 1.969 278 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 278 A C 2.098 179.753 177.584 0.118 0.000 1.169 278 A CA 1.749 53.889 52.037 0.171 0.000 0.635 278 A CB -0.358 18.828 19.000 0.311 0.000 0.810 278 A HN 0.600 nan 8.150 nan 0.000 0.445 279 K N -0.312 120.150 120.400 0.103 0.000 2.062 279 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 279 K C 2.169 178.803 176.600 0.055 0.000 1.051 279 K CA 1.397 57.721 56.287 0.063 0.000 0.941 279 K CB -0.120 32.410 32.500 0.050 0.000 0.719 279 K HN 0.478 nan 8.250 nan 0.000 0.440 280 K N 1.256 121.696 120.400 0.068 0.000 2.026 280 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 280 K C 2.185 178.815 176.600 0.050 0.000 1.048 280 K CA 1.362 57.684 56.287 0.059 0.000 0.929 280 K CB -0.028 32.514 32.500 0.070 0.000 0.713 280 K HN 0.040 nan 8.250 nan 0.000 0.439 281 M N 0.702 120.335 119.600 0.054 0.000 2.116 281 M HA -0.255 4.224 4.480 -0.001 0.000 0.255 281 M C 2.031 178.341 176.300 0.016 0.000 1.075 281 M CA 1.786 57.110 55.300 0.040 0.000 1.087 281 M CB -0.421 32.206 32.600 0.045 0.000 1.340 281 M HN 0.260 nan 8.290 nan 0.000 0.402 282 I N -0.907 119.671 120.570 0.014 0.000 2.439 282 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 282 I C 2.119 178.245 176.117 0.015 0.000 1.139 282 I CA 0.763 62.062 61.300 -0.002 0.000 1.438 282 I CB -0.766 37.233 38.000 -0.002 0.000 1.085 282 I HN 0.354 nan 8.210 nan 0.000 0.427 283 N N 1.062 119.779 118.700 0.028 0.000 2.083 283 N HA -0.118 4.622 4.740 -0.001 0.000 0.190 283 N C 1.890 177.430 175.510 0.050 0.000 1.047 283 N CA 2.084 55.157 53.050 0.037 0.000 0.845 283 N CB -0.532 37.977 38.487 0.038 0.000 1.025 283 N HN 0.230 nan 8.380 nan 0.000 0.428 284 T N 1.068 115.651 114.554 0.048 0.000 2.680 284 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 284 T C 2.202 176.948 174.700 0.076 0.000 1.033 284 T CA 1.547 63.680 62.100 0.056 0.000 1.152 284 T CB -0.923 67.968 68.868 0.038 0.000 0.859 284 T HN 0.493 nan 8.240 nan 0.000 0.452 285 C N 1.971 121.304 119.300 0.055 0.000 2.436 285 C HA -0.096 4.364 4.460 -0.001 0.000 0.277 285 C C 2.612 177.687 174.990 0.142 0.000 1.241 285 C CA 1.253 60.315 59.018 0.075 0.000 1.721 285 C CB -1.525 26.216 27.740 0.002 0.000 2.043 285 C HN 0.552 nan 8.230 nan 0.000 0.472 286 N N 0.777 119.529 118.700 0.088 0.000 2.094 286 N HA -0.154 4.585 4.740 -0.001 0.000 0.191 286 N C 1.760 177.335 175.510 0.107 0.000 1.023 286 N CA 2.180 55.282 53.050 0.086 0.000 0.857 286 N CB -0.445 38.074 38.487 0.053 0.000 1.013 286 N HN 0.710 nan 8.380 nan 0.000 0.426 287 E N -1.430 118.836 120.200 0.109 0.000 2.106 287 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 287 E C 1.506 178.192 176.600 0.144 0.000 0.984 287 E CA 0.758 57.222 56.400 0.107 0.000 0.806 287 E CB -0.221 29.535 29.700 0.093 0.000 0.750 287 E HN 0.525 nan 8.360 nan 0.000 0.458 288 Y N 1.676 122.004 120.300 0.046 0.000 2.256 288 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 288 Y C 2.075 178.037 175.900 0.104 0.000 1.155 288 Y CA 1.397 59.522 58.100 0.041 0.000 1.203 288 Y CB 0.167 38.623 38.460 -0.007 0.000 0.980 288 Y HN -0.026 nan 8.280 nan 0.000 0.530 289 Q N 0.380 120.240 119.800 0.101 0.000 2.137 289 Q HA -0.087 4.253 4.340 -0.001 0.000 0.198 289 Q C 2.007 178.032 176.000 0.043 0.000 0.960 289 Q CA 1.315 57.160 55.803 0.071 0.000 0.847 289 Q CB -0.105 28.722 28.738 0.148 0.000 0.915 289 Q HN 0.532 nan 8.270 nan 0.000 0.448 290 K N 0.527 120.956 120.400 0.049 0.000 1.980 290 K HA -0.027 4.293 4.320 -0.001 0.000 0.208 290 K C 2.296 178.909 176.600 0.022 0.000 1.043 290 K CA 0.857 57.166 56.287 0.036 0.000 0.938 290 K CB -0.066 32.458 32.500 0.041 0.000 0.724 290 K HN 0.023 nan 8.250 nan 0.000 0.438 291 R N 0.024 120.543 120.500 0.031 0.000 2.070 291 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 291 R C 1.759 178.075 176.300 0.026 0.000 1.138 291 R CA 1.197 57.316 56.100 0.032 0.000 0.936 291 R CB -0.401 29.931 30.300 0.054 0.000 0.839 291 R HN 0.337 nan 8.270 nan 0.000 0.429 292 H N 0.000 118.986 119.070 -0.141 0.000 2.539 292 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 292 H CA 0.000 55.919 56.048 -0.214 0.000 1.023 292 H CB 0.000 29.548 29.762 -0.357 0.000 1.292 292 H HN 0.000 nan 8.280 nan 0.000 0.496