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 3fpq_1_B DATA FIRST_RESID 22 DATA SEQUENCE KAVGXSNDGR FLKFDIEIGR GSFKTVYKGL DTETTVEVAW CELQDRKLTK DATA SEQUENCE SERQRFKEEA EXLKGLQHPN IVRFYDSWES TVKGKKCIVL VTELXTSGTL DATA SEQUENCE KTYLKRFKVX KIKVLRSWCR QILKGLQFLH TRTPPIIHRD LKCDNIFITG DATA SEQUENCE PTGSVKIGDL GLATLKRASF AKAVIGTPEF XAPEXYEEKY DESVDVYAFG DATA SEQUENCE XCXLEXATSE YPYSECQNAA QIYRRVTSGV KPASFDKVAI PEVKEIIEGC DATA SEQUENCE IRQNKDERYS IKDLLNHAFF QE 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.718 176.600 0.197 0.000 0.988 22 K CA 0.000 56.345 56.287 0.097 0.000 0.838 22 K CB 0.000 32.526 32.500 0.043 0.000 1.064 23 A N 1.252 124.193 122.820 0.202 0.000 2.440 23 A HA 0.409 4.668 4.320 -0.101 0.000 0.251 23 A C 0.733 178.262 177.584 -0.093 0.000 1.089 23 A CA 0.067 52.129 52.037 0.041 0.000 0.779 23 A CB -0.056 18.943 19.000 -0.001 0.000 1.022 23 A HN 0.818 nan 8.150 nan 0.000 0.492 24 V N -0.066 119.706 119.914 -0.237 0.000 3.329 24 V HA 0.665 4.724 4.120 -0.101 0.000 0.317 24 V C 0.367 176.268 176.094 -0.323 0.000 1.495 24 V CA 0.506 62.664 62.300 -0.236 0.000 1.105 24 V CB -0.390 31.303 31.823 -0.217 0.000 0.985 24 V HN 1.670 nan 8.190 nan 0.000 0.475 28 N N 1.705 120.089 118.700 -0.526 0.000 2.091 28 N HA -0.174 4.505 4.740 -0.101 0.000 0.193 28 N C 0.958 176.364 175.510 -0.172 0.000 1.021 28 N CA 2.604 55.489 53.050 -0.275 0.000 0.862 28 N CB -0.396 37.946 38.487 -0.241 0.000 1.018 28 N HN 0.767 nan 8.380 nan 0.000 0.429 29 D N -2.488 117.805 120.400 -0.179 0.000 2.395 29 D HA 0.178 4.758 4.640 -0.101 0.000 0.213 29 D C 1.052 177.279 176.300 -0.121 0.000 1.110 29 D CA 0.599 54.523 54.000 -0.127 0.000 0.835 29 D CB -0.362 40.367 40.800 -0.119 0.000 0.965 29 D HN 0.316 nan 8.370 nan 0.000 0.505 30 G N 1.862 110.587 108.800 -0.125 0.000 2.159 30 G HA2 -0.425 3.474 3.960 -0.101 0.000 0.256 30 G HA3 -0.425 3.474 3.960 -0.101 0.000 0.256 30 G C 1.047 175.870 174.900 -0.129 0.000 0.977 30 G CA 0.510 45.553 45.100 -0.094 0.000 0.652 30 G HN 0.511 nan 8.290 nan 0.000 0.531 31 R N -0.652 119.722 120.500 -0.210 0.000 2.080 31 R HA 0.086 4.366 4.340 -0.101 0.000 0.236 31 R C 0.575 176.605 176.300 -0.451 0.000 1.137 31 R CA 1.323 57.187 56.100 -0.393 0.000 0.943 31 R CB -0.151 29.797 30.300 -0.586 0.000 0.846 31 R HN 0.333 nan 8.270 nan 0.000 0.431 32 F N 0.761 120.718 119.950 0.012 0.000 2.421 32 F HA 0.403 4.870 4.527 -0.100 0.000 0.337 32 F C -0.144 175.763 175.800 0.177 0.000 1.105 32 F CA -0.749 57.342 58.000 0.153 0.000 1.049 32 F CB 1.360 40.560 39.000 0.335 0.000 1.139 32 F HN -0.085 nan 8.300 nan 0.000 0.479 33 L N 3.193 124.530 121.223 0.191 0.000 2.334 33 L HA 0.477 4.756 4.340 -0.101 0.000 0.276 33 L C -0.239 176.314 176.870 -0.529 0.000 1.014 33 L CA -0.922 53.794 54.840 -0.207 0.000 0.815 33 L CB 1.980 43.789 42.059 -0.416 0.000 1.268 33 L HN 0.546 nan 8.230 nan 0.000 0.428 34 K N 2.520 122.334 120.400 -0.977 0.000 2.185 34 K HA 0.510 4.769 4.320 -0.101 0.000 0.269 34 K C -1.392 174.611 176.600 -0.994 0.000 0.987 34 K CA -0.457 55.050 56.287 -1.299 0.000 0.865 34 K CB 0.847 32.020 32.500 -2.213 0.000 1.090 34 K HN 0.216 nan 8.250 nan 0.000 0.450 35 F N 1.935 121.718 119.950 -0.278 0.000 2.432 35 F HA 0.140 4.606 4.527 -0.102 0.000 0.329 35 F C 0.940 176.672 175.800 -0.112 0.000 1.076 35 F CA -1.053 56.858 58.000 -0.150 0.000 1.018 35 F CB 1.085 40.059 39.000 -0.043 0.000 1.201 35 F HN 0.593 nan 8.300 nan 0.000 0.489 36 D N 0.785 121.265 120.400 0.132 0.000 2.494 36 D HA 0.029 4.609 4.640 -0.101 0.000 0.249 36 D C -0.024 176.396 176.300 0.201 0.000 1.223 36 D CA 0.447 54.519 54.000 0.119 0.000 0.865 36 D CB -0.879 39.955 40.800 0.056 0.000 0.974 36 D HN 0.356 nan 8.370 nan 0.000 0.491 37 I N 0.704 121.422 120.570 0.247 0.000 2.306 37 I HA 0.127 4.236 4.170 -0.101 0.000 0.288 37 I C 0.404 176.622 176.117 0.169 0.000 1.036 37 I CA -0.729 60.675 61.300 0.173 0.000 1.221 37 I CB 0.978 39.054 38.000 0.127 0.000 1.385 37 I HN -0.054 nan 8.210 nan 0.000 0.472 38 E N 6.721 126.953 120.200 0.053 0.000 2.152 38 E HA 0.198 4.487 4.350 -0.101 0.000 0.285 38 E C 0.863 177.407 176.600 -0.094 0.000 1.043 38 E CA -0.249 56.052 56.400 -0.165 0.000 0.839 38 E CB 0.903 30.486 29.700 -0.195 0.000 1.069 38 E HN 0.713 nan 8.360 nan 0.000 0.399 39 I N 1.140 121.653 120.570 -0.096 0.000 3.941 39 I HA 0.458 4.567 4.170 -0.101 0.000 0.321 39 I C 0.666 176.769 176.117 -0.024 0.000 1.284 39 I CA -0.312 60.974 61.300 -0.024 0.000 1.226 39 I CB 0.805 38.821 38.000 0.026 0.000 1.045 39 I HN 0.373 nan 8.210 nan 0.000 0.420 40 G N 1.550 110.305 108.800 -0.075 0.000 2.759 40 G HA2 0.603 4.502 3.960 -0.101 0.000 0.297 40 G HA3 0.603 4.502 3.960 -0.101 0.000 0.297 40 G C -1.819 173.023 174.900 -0.096 0.000 1.434 40 G CA -0.731 44.342 45.100 -0.046 0.000 0.980 40 G HN 0.193 nan 8.290 nan 0.000 0.531 41 R N 0.510 120.973 120.500 -0.062 0.000 2.673 41 R HA 0.787 5.066 4.340 -0.101 0.000 0.281 41 R C -0.278 176.010 176.300 -0.020 0.000 0.991 41 R CA -0.317 55.746 56.100 -0.061 0.000 0.896 41 R CB 2.204 32.465 30.300 -0.066 0.000 1.201 41 R HN 1.057 nan 8.270 nan 0.000 0.457 42 G N -0.251 108.547 108.800 -0.003 0.000 2.645 42 G HA2 0.194 4.094 3.960 -0.101 0.000 0.292 42 G HA3 0.194 4.094 3.960 -0.101 0.000 0.292 42 G C 0.078 175.007 174.900 0.047 0.000 1.415 42 G CA -0.252 44.863 45.100 0.025 0.000 0.785 42 G HN 0.568 nan 8.290 nan 0.000 0.483 43 S N -0.975 114.769 115.700 0.075 0.000 2.442 43 S HA -0.050 4.359 4.470 -0.101 0.000 0.236 43 S C 1.617 176.314 174.600 0.163 0.000 1.007 43 S CA 1.742 60.001 58.200 0.099 0.000 0.965 43 S CB -0.137 63.121 63.200 0.096 0.000 0.773 43 S HN 0.665 nan 8.310 nan 0.000 0.504 44 F N 1.589 121.539 119.950 0.000 0.000 2.667 44 F HA 0.499 4.968 4.527 -0.096 0.000 0.288 44 F C 0.272 176.067 175.800 -0.009 0.000 1.086 44 F CA -0.296 57.700 58.000 -0.007 0.000 1.297 44 F CB 0.518 39.508 39.000 -0.017 0.000 1.059 44 F HN -0.012 nan 8.300 nan 0.000 0.624 45 K N 1.079 121.432 120.400 -0.079 0.000 2.443 45 K HA 0.458 4.717 4.320 -0.101 0.000 0.252 45 K C -1.532 175.027 176.600 -0.069 0.000 0.933 45 K CA -0.446 55.743 56.287 -0.163 0.000 0.792 45 K CB 1.899 34.394 32.500 -0.008 0.000 1.185 45 K HN -0.033 nan 8.250 nan 0.000 0.425 46 T N 2.537 117.046 114.554 -0.075 0.000 2.824 46 T HA 0.384 4.673 4.350 -0.101 0.000 0.282 46 T C -0.957 173.674 174.700 -0.115 0.000 0.993 46 T CA -0.625 61.408 62.100 -0.111 0.000 0.967 46 T CB 1.538 70.339 68.868 -0.111 0.000 0.960 46 T HN 0.302 nan 8.240 nan 0.000 0.441 47 V N 3.765 123.556 119.914 -0.205 0.000 2.459 47 V HA 0.553 4.612 4.120 -0.101 0.000 0.295 47 V C -1.194 174.766 176.094 -0.223 0.000 1.029 47 V CA -0.896 61.357 62.300 -0.079 0.000 0.874 47 V CB 0.848 32.670 31.823 -0.001 0.000 0.985 47 V HN 0.825 nan 8.190 nan 0.000 0.438 48 Y N 1.612 121.998 120.300 0.143 0.000 2.524 48 Y HA 0.487 4.977 4.550 -0.100 0.000 0.344 48 Y C 0.533 176.526 175.900 0.155 0.000 1.012 48 Y CA -1.136 57.031 58.100 0.113 0.000 1.068 48 Y CB 1.595 40.070 38.460 0.026 0.000 1.249 48 Y HN 0.408 nan 8.280 nan 0.000 0.468 49 K N 1.344 121.933 120.400 0.315 0.000 2.401 49 K HA 0.395 4.654 4.320 -0.101 0.000 0.278 49 K C 0.077 176.927 176.600 0.416 0.000 1.018 49 K CA 0.060 56.545 56.287 0.331 0.000 0.981 49 K CB 0.510 33.184 32.500 0.290 0.000 0.933 49 K HN 0.956 nan 8.250 nan 0.000 0.477 50 G N 1.496 110.536 108.800 0.399 0.000 2.949 50 G HA2 0.642 4.542 3.960 -0.101 0.000 0.285 50 G HA3 0.642 4.542 3.960 -0.101 0.000 0.285 50 G C -1.914 173.221 174.900 0.393 0.000 1.395 50 G CA -0.593 44.677 45.100 0.284 0.000 0.901 50 G HN 0.413 nan 8.290 nan 0.000 0.519 51 L N 0.059 121.453 121.223 0.285 0.000 2.464 51 L HA 0.563 4.842 4.340 -0.101 0.000 0.266 51 L C -1.526 175.512 176.870 0.279 0.000 0.965 51 L CA -0.728 54.302 54.840 0.317 0.000 0.833 51 L CB 2.364 44.648 42.059 0.376 0.000 1.296 51 L HN 0.467 nan 8.230 nan 0.000 0.405 52 D N 2.100 122.634 120.400 0.224 0.000 2.365 52 D HA 0.151 4.730 4.640 -0.101 0.000 0.237 52 D C 1.098 177.349 176.300 -0.082 0.000 1.190 52 D CA 0.416 54.421 54.000 0.008 0.000 0.867 52 D CB 1.381 42.190 40.800 0.015 0.000 1.050 52 D HN 0.732 nan 8.370 nan 0.000 0.491 53 T N 0.584 115.048 114.554 -0.150 0.000 3.035 53 T HA -0.103 4.187 4.350 -0.101 0.000 0.268 53 T C 1.466 176.096 174.700 -0.116 0.000 1.109 53 T CA 0.717 62.762 62.100 -0.092 0.000 1.119 53 T CB 0.053 68.870 68.868 -0.086 0.000 0.900 53 T HN 0.404 nan 8.240 nan 0.000 0.503 54 E N 1.458 121.546 120.200 -0.186 0.000 2.152 54 E HA -0.077 4.212 4.350 -0.101 0.000 0.192 54 E C 2.032 178.571 176.600 -0.102 0.000 0.983 54 E CA 1.485 57.794 56.400 -0.152 0.000 0.818 54 E CB 0.070 29.652 29.700 -0.198 0.000 0.758 54 E HN 0.788 nan 8.360 nan 0.000 0.467 55 T N -4.760 109.737 114.554 -0.095 0.000 3.003 55 T HA 0.116 4.406 4.350 -0.101 0.000 0.261 55 T C 0.724 175.406 174.700 -0.030 0.000 1.003 55 T CA 0.468 62.531 62.100 -0.060 0.000 0.917 55 T CB 0.371 69.196 68.868 -0.071 0.000 1.084 55 T HN 0.066 nan 8.240 nan 0.000 0.522 56 T N 0.586 115.128 114.554 -0.020 0.000 6.157 56 T HA -0.154 4.135 4.350 -0.101 0.000 0.281 56 T C 0.200 174.922 174.700 0.036 0.000 2.039 56 T CA 0.625 62.733 62.100 0.014 0.000 3.312 56 T CB -2.590 66.284 68.868 0.010 0.000 1.589 56 T HN 0.523 nan 8.240 nan 0.000 1.129 57 V N 1.859 121.791 119.914 0.030 0.000 2.498 57 V HA 0.234 4.293 4.120 -0.101 0.000 0.279 57 V C 0.889 177.049 176.094 0.110 0.000 1.048 57 V CA -0.587 61.744 62.300 0.053 0.000 0.967 57 V CB 1.242 33.078 31.823 0.022 0.000 0.988 57 V HN 0.376 nan 8.190 nan 0.000 0.473 58 E N 3.130 123.406 120.200 0.128 0.000 2.360 58 E HA 0.397 4.686 4.350 -0.101 0.000 0.269 58 E C -0.303 176.411 176.600 0.190 0.000 1.022 58 E CA -0.191 56.318 56.400 0.181 0.000 0.887 58 E CB 1.497 31.288 29.700 0.152 0.000 0.990 58 E HN 0.616 nan 8.360 nan 0.000 0.426 59 V N -1.311 118.747 119.914 0.239 0.000 3.126 59 V HA 0.823 4.882 4.120 -0.101 0.000 0.314 59 V C -0.455 175.760 176.094 0.203 0.000 1.138 59 V CA -1.235 61.203 62.300 0.231 0.000 1.034 59 V CB 1.690 33.679 31.823 0.278 0.000 1.075 59 V HN 0.679 nan 8.190 nan 0.000 0.442 60 A N 2.127 125.023 122.820 0.126 0.000 2.320 60 A HA 0.555 4.814 4.320 -0.101 0.000 0.287 60 A C -0.580 177.084 177.584 0.133 0.000 1.181 60 A CA -0.434 51.669 52.037 0.110 0.000 0.831 60 A CB 0.415 19.409 19.000 -0.010 0.000 1.102 60 A HN 1.275 nan 8.150 nan 0.000 0.513 61 W N 4.832 126.144 121.300 0.021 0.000 2.288 61 W HA 0.472 5.071 4.660 -0.102 0.000 0.325 61 W C -1.626 174.905 176.519 0.020 0.000 1.019 61 W CA -1.125 56.208 57.345 -0.021 0.000 1.403 61 W CB 0.994 30.474 29.460 0.032 0.000 1.226 61 W HN 0.588 nan 8.180 nan 0.000 0.391 62 C N 5.554 124.798 119.300 -0.094 0.000 2.273 62 C HA 0.360 4.759 4.460 -0.101 0.000 0.328 62 C C 0.201 175.106 174.990 -0.141 0.000 1.275 62 C CA -0.388 58.603 59.018 -0.045 0.000 1.704 62 C CB 0.217 27.890 27.740 -0.111 0.000 2.326 62 C HN 0.494 nan 8.230 nan 0.000 0.517 63 E N 2.803 123.030 120.200 0.044 0.000 2.134 63 E HA 0.492 4.782 4.350 -0.101 0.000 0.278 63 E C -0.894 175.591 176.600 -0.191 0.000 0.959 63 E CA -0.171 56.209 56.400 -0.033 0.000 0.783 63 E CB 1.156 30.977 29.700 0.202 0.000 1.095 63 E HN 0.587 nan 8.360 nan 0.000 0.399 64 L N 2.726 123.749 121.223 -0.333 0.000 2.329 64 L HA 0.295 4.575 4.340 -0.101 0.000 0.279 64 L C 0.308 176.865 176.870 -0.523 0.000 1.014 64 L CA -0.850 53.610 54.840 -0.634 0.000 0.814 64 L CB 1.734 43.403 42.059 -0.650 0.000 1.257 64 L HN 0.481 nan 8.230 nan 0.000 0.424 65 Q N 1.967 121.386 119.800 -0.635 0.000 2.283 65 Q HA -0.109 4.170 4.340 -0.101 0.000 0.301 65 Q C -0.439 175.462 176.000 -0.165 0.000 1.063 65 Q CA 0.070 55.709 55.803 -0.274 0.000 0.952 65 Q CB 0.628 29.302 28.738 -0.107 0.000 1.166 65 Q HN 0.418 nan 8.270 nan 0.000 0.381 66 D N 3.923 124.269 120.400 -0.090 0.000 2.374 66 D HA 0.031 4.610 4.640 -0.101 0.000 0.240 66 D C -0.253 176.039 176.300 -0.012 0.000 1.229 66 D CA 0.169 54.130 54.000 -0.064 0.000 0.895 66 D CB 0.387 41.159 40.800 -0.047 0.000 1.046 66 D HN 0.478 nan 8.370 nan 0.000 0.498 67 R N 3.056 123.528 120.500 -0.048 0.000 2.555 67 R HA 0.097 4.376 4.340 -0.101 0.000 0.272 67 R C 0.071 176.325 176.300 -0.077 0.000 1.089 67 R CA -0.481 55.560 56.100 -0.098 0.000 1.126 67 R CB 0.115 30.179 30.300 -0.394 0.000 1.250 67 R HN 0.222 nan 8.270 nan 0.000 0.551 68 K N 0.926 121.324 120.400 -0.005 0.000 3.619 68 K HA -0.169 4.091 4.320 -0.101 0.000 0.275 68 K C -0.740 175.870 176.600 0.018 0.000 0.993 68 K CA 0.362 56.671 56.287 0.037 0.000 0.787 68 K CB -1.212 31.356 32.500 0.114 0.000 1.431 68 K HN 0.130 nan 8.250 nan 0.000 0.451 69 L N 0.583 121.787 121.223 -0.031 0.000 2.461 69 L HA 0.105 4.385 4.340 -0.101 0.000 0.272 69 L C 1.783 178.660 176.870 0.011 0.000 1.197 69 L CA 0.588 55.414 54.840 -0.023 0.000 0.836 69 L CB 0.414 42.440 42.059 -0.054 0.000 1.105 69 L HN 0.468 nan 8.230 nan 0.000 0.477 70 T N -0.925 113.643 114.554 0.023 0.000 2.788 70 T HA 0.188 4.478 4.350 -0.101 0.000 0.287 70 T C 1.129 175.847 174.700 0.030 0.000 1.007 70 T CA -0.294 61.824 62.100 0.030 0.000 1.005 70 T CB 0.560 69.448 68.868 0.033 0.000 1.012 70 T HN 0.653 nan 8.240 nan 0.000 0.530 71 K N 0.419 120.837 120.400 0.030 0.000 2.063 71 K HA -0.182 4.077 4.320 -0.101 0.000 0.208 71 K C 2.403 179.025 176.600 0.036 0.000 1.048 71 K CA 2.021 58.328 56.287 0.033 0.000 0.928 71 K CB -0.625 31.893 32.500 0.029 0.000 0.713 71 K HN 0.693 nan 8.250 nan 0.000 0.442 72 S N -0.099 115.621 115.700 0.032 0.000 2.387 72 S HA -0.113 4.296 4.470 -0.101 0.000 0.226 72 S C 1.776 176.400 174.600 0.040 0.000 1.026 72 S CA 1.032 59.251 58.200 0.032 0.000 0.972 72 S CB -0.197 63.018 63.200 0.025 0.000 0.814 72 S HN 0.456 nan 8.310 nan 0.000 0.477 73 E N 1.047 121.272 120.200 0.041 0.000 2.077 73 E HA -0.065 4.224 4.350 -0.101 0.000 0.193 73 E C 2.566 179.212 176.600 0.077 0.000 0.989 73 E CA 0.949 57.379 56.400 0.049 0.000 0.800 73 E CB -0.100 29.618 29.700 0.031 0.000 0.746 73 E HN 0.484 nan 8.360 nan 0.000 0.452 74 R N 0.439 120.979 120.500 0.067 0.000 2.091 74 R HA -0.187 4.093 4.340 -0.101 0.000 0.238 74 R C 2.402 178.779 176.300 0.128 0.000 1.136 74 R CA 1.384 57.542 56.100 0.096 0.000 0.959 74 R CB -0.270 30.069 30.300 0.064 0.000 0.856 74 R HN 0.106 nan 8.270 nan 0.000 0.437 75 Q N 1.060 120.910 119.800 0.084 0.000 2.119 75 Q HA -0.100 4.179 4.340 -0.101 0.000 0.201 75 Q C 1.890 177.926 176.000 0.060 0.000 0.972 75 Q CA 1.605 57.449 55.803 0.067 0.000 0.847 75 Q CB -0.028 28.736 28.738 0.043 0.000 0.903 75 Q HN 0.196 nan 8.270 nan 0.000 0.433 76 R N -1.119 119.419 120.500 0.064 0.000 2.092 76 R HA -0.088 4.192 4.340 -0.101 0.000 0.231 76 R C 2.091 178.419 176.300 0.047 0.000 1.119 76 R CA 1.184 57.309 56.100 0.042 0.000 0.970 76 R CB -0.433 29.892 30.300 0.042 0.000 0.864 76 R HN 0.294 nan 8.270 nan 0.000 0.440 77 F N 2.289 122.226 119.950 -0.022 0.000 2.171 77 F HA -0.147 4.318 4.527 -0.103 0.000 0.300 77 F C 1.900 177.685 175.800 -0.025 0.000 1.090 77 F CA 1.480 59.461 58.000 -0.032 0.000 1.293 77 F CB 0.055 39.039 39.000 -0.027 0.000 1.013 77 F HN -0.193 nan 8.300 nan 0.000 0.486 78 K N 0.096 120.514 120.400 0.029 0.000 2.097 78 K HA -0.204 4.056 4.320 -0.101 0.000 0.206 78 K C 1.932 178.453 176.600 -0.132 0.000 1.049 78 K CA 1.948 58.213 56.287 -0.037 0.000 0.933 78 K CB -0.302 32.235 32.500 0.062 0.000 0.717 78 K HN 0.389 nan 8.250 nan 0.000 0.442 79 E N 0.735 120.871 120.200 -0.107 0.000 2.072 79 E HA -0.206 4.083 4.350 -0.101 0.000 0.191 79 E C 2.061 178.546 176.600 -0.191 0.000 0.985 79 E CA 1.038 57.372 56.400 -0.110 0.000 0.801 79 E CB 0.059 29.721 29.700 -0.064 0.000 0.750 79 E HN 0.318 nan 8.360 nan 0.000 0.452 80 E N 0.668 120.699 120.200 -0.282 0.000 2.051 80 E HA -0.215 4.075 4.350 -0.101 0.000 0.192 80 E C 2.047 178.333 176.600 -0.524 0.000 0.991 80 E CA 1.037 57.216 56.400 -0.368 0.000 0.799 80 E CB -0.080 29.385 29.700 -0.393 0.000 0.748 80 E HN 0.228 nan 8.360 nan 0.000 0.449 81 A N 1.325 123.712 122.820 -0.721 0.000 1.933 81 A HA -0.133 4.126 4.320 -0.101 0.000 0.218 81 A C 1.317 178.721 177.584 -0.301 0.000 1.175 81 A CA 0.914 52.544 52.037 -0.678 0.000 0.628 81 A CB -0.339 18.365 19.000 -0.492 0.000 0.814 81 A HN 0.234 nan 8.150 nan 0.000 0.444 85 K N 1.348 121.796 120.400 0.081 0.000 2.103 85 K HA -0.087 4.173 4.320 -0.101 0.000 0.207 85 K C 1.799 178.495 176.600 0.159 0.000 1.048 85 K CA 1.710 58.138 56.287 0.236 0.000 0.930 85 K CB -0.238 32.401 32.500 0.233 0.000 0.716 85 K HN 0.420 nan 8.250 nan 0.000 0.444 86 G N 1.061 109.920 108.800 0.098 0.000 2.679 86 G HA2 -0.037 3.862 3.960 -0.101 0.000 0.212 86 G HA3 -0.037 3.862 3.960 -0.101 0.000 0.212 86 G C 0.490 175.468 174.900 0.130 0.000 1.137 86 G CA 0.019 45.178 45.100 0.098 0.000 0.787 86 G HN 0.043 nan 8.290 nan 0.000 0.534 87 L N 0.275 121.585 121.223 0.145 0.000 2.349 87 L HA 0.444 4.723 4.340 -0.101 0.000 0.275 87 L C 0.095 177.076 176.870 0.186 0.000 1.115 87 L CA -0.288 54.696 54.840 0.240 0.000 0.820 87 L CB 1.453 43.677 42.059 0.274 0.000 1.135 87 L HN 0.102 nan 8.230 nan 0.000 0.445 88 Q N 4.044 123.949 119.800 0.175 0.000 2.275 88 Q HA 0.343 4.622 4.340 -0.101 0.000 0.258 88 Q C -1.683 174.208 176.000 -0.181 0.000 0.960 88 Q CA -0.589 55.227 55.803 0.022 0.000 0.801 88 Q CB 1.663 30.431 28.738 0.049 0.000 1.302 88 Q HN 0.674 nan 8.270 nan 0.000 0.433 89 H N 3.975 122.796 119.070 -0.415 0.000 3.085 89 H HA 0.252 4.748 4.556 -0.100 0.000 0.356 89 H C -2.490 172.649 175.328 -0.316 0.000 1.178 89 H CA -1.471 54.213 56.048 -0.606 0.000 1.214 89 H CB 2.400 31.337 29.762 -1.375 0.000 1.881 89 H HN 0.455 nan 8.280 nan 0.000 0.538 90 P HA -0.020 nan 4.420 nan 0.000 0.222 90 P C -0.060 177.217 177.300 -0.038 0.000 1.147 90 P CA 1.176 64.134 63.100 -0.236 0.000 0.790 90 P CB 0.242 31.765 31.700 -0.295 0.000 0.780 91 N N -0.888 117.929 118.700 0.195 0.000 2.321 91 N HA 0.149 4.829 4.740 -0.101 0.000 0.242 91 N C -0.524 175.044 175.510 0.097 0.000 1.141 91 N CA -0.074 53.068 53.050 0.152 0.000 0.864 91 N CB 0.378 38.963 38.487 0.164 0.000 1.100 91 N HN 0.015 nan 8.380 nan 0.000 0.510 92 I N 0.872 121.486 120.570 0.073 0.000 2.569 92 I HA 0.268 4.378 4.170 -0.101 0.000 0.290 92 I C 0.014 176.147 176.117 0.028 0.000 1.088 92 I CA -0.978 60.354 61.300 0.054 0.000 1.047 92 I CB 1.780 39.813 38.000 0.055 0.000 1.237 92 I HN -0.260 nan 8.210 nan 0.000 0.421 93 V N 6.306 126.236 119.914 0.027 0.000 2.585 93 V HA 0.163 4.223 4.120 -0.101 0.000 0.296 93 V C 0.833 176.885 176.094 -0.070 0.000 1.035 93 V CA -0.586 61.687 62.300 -0.045 0.000 1.084 93 V CB 0.159 31.923 31.823 -0.099 0.000 0.953 93 V HN 0.580 nan 8.190 nan 0.000 0.483 94 R N 3.427 123.842 120.500 -0.142 0.000 2.590 94 R HA 0.239 4.518 4.340 -0.101 0.000 0.274 94 R C -0.584 175.423 176.300 -0.489 0.000 1.061 94 R CA -0.118 55.829 56.100 -0.255 0.000 1.081 94 R CB 0.097 30.222 30.300 -0.292 0.000 0.984 94 R HN 0.611 nan 8.270 nan 0.000 0.448 95 F N 2.208 121.843 119.950 -0.525 0.000 2.444 95 F HA 0.234 4.700 4.527 -0.102 0.000 0.342 95 F C -0.197 175.344 175.800 -0.431 0.000 1.121 95 F CA -0.540 57.183 58.000 -0.461 0.000 0.997 95 F CB 0.838 39.709 39.000 -0.215 0.000 1.130 95 F HN 0.399 nan 8.300 nan 0.000 0.454 96 Y N 1.876 121.821 120.300 -0.591 0.000 2.506 96 Y HA 0.304 4.794 4.550 -0.099 0.000 0.287 96 Y C 0.472 176.168 175.900 -0.340 0.000 1.147 96 Y CA -0.093 57.822 58.100 -0.310 0.000 1.241 96 Y CB 0.042 38.377 38.460 -0.208 0.000 1.279 96 Y HN 0.526 nan 8.280 nan 0.000 0.527 97 D N -1.833 118.217 120.400 -0.583 0.000 2.725 97 D HA 0.433 5.012 4.640 -0.101 0.000 0.292 97 D C -1.494 174.599 176.300 -0.345 0.000 1.288 97 D CA -0.183 53.693 54.000 -0.207 0.000 0.784 97 D CB 1.443 42.304 40.800 0.102 0.000 1.308 97 D HN -0.011 nan 8.370 nan 0.000 0.429 98 S N -0.494 115.225 115.700 0.031 0.000 2.547 98 S HA 0.872 5.282 4.470 -0.101 0.000 0.270 98 S C -1.600 173.118 174.600 0.197 0.000 1.150 98 S CA -0.971 57.178 58.200 -0.086 0.000 0.850 98 S CB 1.431 64.773 63.200 0.238 0.000 1.118 98 S HN 0.780 nan 8.310 nan 0.000 0.461 99 W N -0.170 121.096 121.300 -0.057 0.000 2.989 99 W HA 0.722 5.323 4.660 -0.098 0.000 0.344 99 W C -1.623 174.864 176.519 -0.053 0.000 1.233 99 W CA -0.860 56.466 57.345 -0.031 0.000 1.187 99 W CB 0.090 29.522 29.460 -0.047 0.000 1.443 99 W HN 0.688 nan 8.180 nan 0.000 0.573 100 E N 1.377 121.694 120.200 0.195 0.000 2.301 100 E HA 0.499 4.788 4.350 -0.101 0.000 0.275 100 E C -0.771 175.969 176.600 0.233 0.000 1.030 100 E CA -0.567 55.889 56.400 0.093 0.000 0.852 100 E CB 1.843 31.592 29.700 0.081 0.000 1.060 100 E HN 0.408 nan 8.360 nan 0.000 0.401 101 S N 1.216 116.993 115.700 0.128 0.000 2.549 101 S HA 0.565 4.974 4.470 -0.101 0.000 0.280 101 S C -1.026 173.647 174.600 0.122 0.000 1.109 101 S CA -0.622 57.701 58.200 0.205 0.000 0.905 101 S CB 1.587 64.941 63.200 0.256 0.000 1.081 101 S HN 0.554 nan 8.310 nan 0.000 0.477 102 T N -0.237 114.392 114.554 0.125 0.000 2.906 102 T HA 0.810 5.099 4.350 -0.101 0.000 0.295 102 T C -1.227 173.517 174.700 0.075 0.000 1.061 102 T CA -0.774 61.374 62.100 0.080 0.000 1.000 102 T CB 1.455 70.359 68.868 0.059 0.000 1.103 102 T HN 0.905 nan 8.240 nan 0.000 0.486 103 V N 2.615 122.558 119.914 0.049 0.000 2.711 103 V HA 0.564 4.624 4.120 -0.101 0.000 0.304 103 V C 0.067 176.173 176.094 0.020 0.000 1.097 103 V CA -0.475 61.842 62.300 0.029 0.000 0.906 103 V CB 1.202 33.031 31.823 0.010 0.000 1.015 103 V HN 1.273 nan 8.190 nan 0.000 0.427 104 K N 3.584 123.993 120.400 0.015 0.000 1.824 104 K HA -0.264 3.996 4.320 -0.101 0.000 0.120 104 K C 1.032 177.643 176.600 0.019 0.000 1.268 104 K CA 1.804 58.099 56.287 0.014 0.000 0.420 104 K CB -1.374 31.133 32.500 0.011 0.000 0.586 104 K HN 1.090 nan 8.250 nan 0.000 0.907 105 G N 1.423 110.234 108.800 0.019 0.000 3.189 105 G HA2 0.093 3.992 3.960 -0.101 0.000 0.225 105 G HA3 0.093 3.992 3.960 -0.101 0.000 0.225 105 G C -0.423 174.490 174.900 0.023 0.000 1.159 105 G CA -0.020 45.092 45.100 0.020 0.000 0.763 105 G HN 0.167 nan 8.290 nan 0.000 0.549 106 K N 0.842 121.257 120.400 0.025 0.000 2.235 106 K HA 0.403 4.663 4.320 -0.101 0.000 0.266 106 K C -0.453 176.164 176.600 0.028 0.000 0.980 106 K CA -0.561 55.741 56.287 0.025 0.000 0.849 106 K CB 2.201 34.717 32.500 0.026 0.000 1.098 106 K HN -0.033 nan 8.250 nan 0.000 0.445 107 K N 2.532 122.945 120.400 0.022 0.000 2.138 107 K HA 0.477 4.736 4.320 -0.101 0.000 0.263 107 K C -0.644 175.954 176.600 -0.004 0.000 0.965 107 K CA -0.571 55.727 56.287 0.019 0.000 0.868 107 K CB 0.946 33.457 32.500 0.019 0.000 1.083 107 K HN 0.911 nan 8.250 nan 0.000 0.443 108 C N 1.621 120.910 119.300 -0.018 0.000 3.340 108 C HA 0.659 5.059 4.460 -0.101 0.000 0.333 108 C C -0.865 174.051 174.990 -0.123 0.000 1.464 108 C CA -1.173 57.801 59.018 -0.074 0.000 1.337 108 C CB 0.102 27.802 27.740 -0.067 0.000 1.740 108 C HN 0.755 nan 8.230 nan 0.000 0.450 109 I N 1.879 122.325 120.570 -0.208 0.000 2.378 109 I HA 0.544 4.653 4.170 -0.101 0.000 0.291 109 I C -0.511 175.362 176.117 -0.407 0.000 0.992 109 I CA -0.584 60.546 61.300 -0.284 0.000 1.154 109 I CB 1.723 39.543 38.000 -0.301 0.000 1.315 109 I HN 0.517 nan 8.210 nan 0.000 0.448 110 V N 7.299 126.818 119.914 -0.658 0.000 2.427 110 V HA 0.450 4.509 4.120 -0.101 0.000 0.286 110 V C 0.019 175.503 176.094 -1.018 0.000 1.034 110 V CA -0.508 61.183 62.300 -1.014 0.000 0.893 110 V CB 1.753 32.532 31.823 -1.741 0.000 0.982 110 V HN 0.465 nan 8.190 nan 0.000 0.452 111 L N 5.250 126.010 121.223 -0.771 0.000 2.341 111 L HA 0.644 4.923 4.340 -0.101 0.000 0.278 111 L C -0.687 175.741 176.870 -0.737 0.000 1.005 111 L CA -0.855 53.605 54.840 -0.634 0.000 0.818 111 L CB 2.077 43.992 42.059 -0.239 0.000 1.259 111 L HN 0.311 nan 8.230 nan 0.000 0.418 112 V N 1.849 121.261 119.914 -0.836 0.000 2.394 112 V HA 0.603 4.663 4.120 -0.101 0.000 0.282 112 V C 0.364 176.129 176.094 -0.548 0.000 1.031 112 V CA -0.224 61.690 62.300 -0.643 0.000 0.881 112 V CB 1.668 33.001 31.823 -0.816 0.000 0.982 112 V HN 0.976 nan 8.190 nan 0.000 0.451 113 T N 0.597 114.958 114.554 -0.322 0.000 2.804 113 T HA 0.537 4.826 4.350 -0.101 0.000 0.290 113 T C -0.364 174.241 174.700 -0.158 0.000 1.099 113 T CA -0.807 61.059 62.100 -0.391 0.000 1.011 113 T CB 1.679 70.364 68.868 -0.305 0.000 1.291 113 T HN 0.655 nan 8.240 nan 0.000 0.523 114 E N 0.234 120.278 120.200 -0.260 0.000 2.452 114 E HA 0.212 4.501 4.350 -0.101 0.000 0.261 114 E C -0.450 176.113 176.600 -0.061 0.000 0.987 114 E CA -0.580 55.807 56.400 -0.021 0.000 0.926 114 E CB 0.403 30.052 29.700 -0.085 0.000 0.934 114 E HN 0.517 nan 8.360 nan 0.000 0.452 118 S N 1.328 117.103 115.700 0.124 0.000 2.572 118 S HA 0.649 5.058 4.470 -0.101 0.000 0.228 118 S C 1.313 176.010 174.600 0.162 0.000 0.963 118 S CA 0.197 58.480 58.200 0.139 0.000 0.939 118 S CB 0.309 63.592 63.200 0.139 0.000 0.804 118 S HN 1.427 nan 8.310 nan 0.000 0.480 119 G N 1.761 110.666 108.800 0.176 0.000 2.660 119 G HA2 -0.150 3.750 3.960 -0.101 0.000 0.215 119 G HA3 -0.150 3.750 3.960 -0.101 0.000 0.215 119 G C -0.193 174.771 174.900 0.107 0.000 1.345 119 G CA -0.466 44.727 45.100 0.154 0.000 0.877 119 G HN 0.734 nan 8.290 nan 0.000 0.549 120 T N -2.318 112.223 114.554 -0.022 0.000 2.910 120 T HA 0.704 4.994 4.350 -0.101 0.000 0.287 120 T C 1.737 176.384 174.700 -0.088 0.000 1.050 120 T CA -0.099 61.867 62.100 -0.223 0.000 1.011 120 T CB 1.493 70.124 68.868 -0.397 0.000 1.195 120 T HN 0.918 nan 8.240 nan 0.000 0.540 121 L N -0.153 120.975 121.223 -0.159 0.000 2.131 121 L HA -0.032 4.247 4.340 -0.101 0.000 0.210 121 L C 2.758 179.675 176.870 0.079 0.000 1.092 121 L CA 1.339 56.158 54.840 -0.036 0.000 0.759 121 L CB -0.622 41.380 42.059 -0.094 0.000 0.903 121 L HN 0.714 nan 8.230 nan 0.000 0.435 122 K N 0.494 120.894 120.400 -0.001 0.000 2.026 122 K HA -0.168 4.091 4.320 -0.101 0.000 0.208 122 K C 2.182 178.820 176.600 0.063 0.000 1.048 122 K CA 2.038 58.342 56.287 0.028 0.000 0.929 122 K CB -0.317 32.166 32.500 -0.028 0.000 0.713 122 K HN 0.405 nan 8.250 nan 0.000 0.439 123 T N -2.059 112.527 114.554 0.053 0.000 2.867 123 T HA -0.162 4.127 4.350 -0.101 0.000 0.268 123 T C 1.932 176.692 174.700 0.100 0.000 1.057 123 T CA 1.026 63.156 62.100 0.050 0.000 1.136 123 T CB -0.672 68.217 68.868 0.035 0.000 0.874 123 T HN 0.322 nan 8.240 nan 0.000 0.466 124 Y N 1.986 122.348 120.300 0.103 0.000 2.128 124 Y HA -0.001 4.488 4.550 -0.102 0.000 0.284 124 Y C 2.140 178.188 175.900 0.245 0.000 1.154 124 Y CA 1.359 59.627 58.100 0.281 0.000 1.149 124 Y CB -0.374 38.307 38.460 0.369 0.000 0.976 124 Y HN 0.139 nan 8.280 nan 0.000 0.505 125 L N 0.063 121.523 121.223 0.396 0.000 2.141 125 L HA -0.225 4.054 4.340 -0.101 0.000 0.209 125 L C 2.401 179.322 176.870 0.085 0.000 1.094 125 L CA 1.414 56.409 54.840 0.257 0.000 0.763 125 L CB -0.506 41.681 42.059 0.213 0.000 0.908 125 L HN 0.177 nan 8.230 nan 0.000 0.437 126 K N -0.138 120.280 120.400 0.031 0.000 2.026 126 K HA -0.149 4.111 4.320 -0.101 0.000 0.208 126 K C 2.295 178.808 176.600 -0.145 0.000 1.048 126 K CA 1.236 57.498 56.287 -0.041 0.000 0.929 126 K CB -0.124 32.350 32.500 -0.043 0.000 0.713 126 K HN 0.297 nan 8.250 nan 0.000 0.439 127 R N -0.315 120.006 120.500 -0.299 0.000 2.062 127 R HA -0.028 4.252 4.340 -0.101 0.000 0.229 127 R C 1.741 177.639 176.300 -0.670 0.000 1.128 127 R CA 1.225 56.946 56.100 -0.632 0.000 0.960 127 R CB -0.026 29.598 30.300 -1.128 0.000 0.855 127 R HN 0.164 nan 8.270 nan 0.000 0.432 128 F N -0.188 119.647 119.950 -0.192 0.000 2.678 128 F HA 0.263 4.728 4.527 -0.104 0.000 0.305 128 F C 1.116 176.859 175.800 -0.095 0.000 1.090 128 F CA -0.259 57.616 58.000 -0.207 0.000 1.272 128 F CB 0.546 39.276 39.000 -0.448 0.000 1.060 128 F HN -0.180 nan 8.300 nan 0.000 0.576 129 K N -0.796 119.647 120.400 0.072 0.000 3.467 129 K HA -0.178 4.082 4.320 -0.101 0.000 0.375 129 K C 0.127 176.788 176.600 0.101 0.000 0.589 129 K CA 1.303 57.630 56.287 0.067 0.000 1.651 129 K CB -1.491 31.035 32.500 0.042 0.000 1.135 129 K HN 0.172 nan 8.250 nan 0.000 0.459 133 I N 2.604 123.174 120.570 -0.001 0.000 2.236 133 I HA -0.274 3.835 4.170 -0.101 0.000 0.249 133 I C 1.842 177.949 176.117 -0.016 0.000 1.102 133 I CA 2.013 63.330 61.300 0.030 0.000 1.365 133 I CB 0.046 38.075 38.000 0.050 0.000 1.051 133 I HN 0.562 nan 8.210 nan 0.000 0.420 134 K N -0.674 119.681 120.400 -0.076 0.000 2.148 134 K HA -0.090 4.170 4.320 -0.101 0.000 0.204 134 K C 2.013 178.506 176.600 -0.178 0.000 1.050 134 K CA 1.486 57.698 56.287 -0.126 0.000 0.942 134 K CB -0.112 32.313 32.500 -0.125 0.000 0.724 134 K HN 0.267 nan 8.250 nan 0.000 0.446 135 V N 1.685 121.458 119.914 -0.235 0.000 2.379 135 V HA -0.208 3.851 4.120 -0.101 0.000 0.245 135 V C 2.190 178.106 176.094 -0.296 0.000 1.044 135 V CA 1.213 63.237 62.300 -0.460 0.000 1.036 135 V CB -0.321 31.156 31.823 -0.577 0.000 0.664 135 V HN 0.279 nan 8.190 nan 0.000 0.453 136 L N 0.160 121.332 121.223 -0.084 0.000 1.989 136 L HA -0.238 4.041 4.340 -0.101 0.000 0.211 136 L C 2.776 179.777 176.870 0.220 0.000 1.071 136 L CA 2.180 57.075 54.840 0.091 0.000 0.749 136 L CB -0.374 41.755 42.059 0.115 0.000 0.890 136 L HN 0.219 nan 8.230 nan 0.000 0.431 137 R N -0.945 119.661 120.500 0.177 0.000 2.096 137 R HA -0.226 4.053 4.340 -0.101 0.000 0.240 137 R C 2.510 178.950 176.300 0.234 0.000 1.139 137 R CA 2.019 58.217 56.100 0.163 0.000 0.952 137 R CB -0.506 29.602 30.300 -0.320 0.000 0.854 137 R HN 0.462 nan 8.270 nan 0.000 0.436 138 S N -0.560 115.179 115.700 0.065 0.000 2.355 138 S HA -0.126 4.283 4.470 -0.101 0.000 0.222 138 S C 1.599 176.351 174.600 0.254 0.000 1.031 138 S CA 1.118 59.363 58.200 0.075 0.000 0.993 138 S CB -0.274 62.869 63.200 -0.095 0.000 0.859 138 S HN 0.528 nan 8.310 nan 0.000 0.453 139 W N 1.227 122.564 121.300 0.062 0.000 2.409 139 W HA 0.095 4.691 4.660 -0.107 0.000 0.299 139 W C 2.816 179.396 176.519 0.102 0.000 1.203 139 W CA -0.483 56.887 57.345 0.041 0.000 1.298 139 W CB -1.694 27.746 29.460 -0.032 0.000 1.127 139 W HN 0.351 nan 8.180 nan 0.000 0.528 140 C N -0.471 119.087 119.300 0.428 0.000 2.413 140 C HA -0.170 4.230 4.460 -0.101 0.000 0.277 140 C C 2.806 177.926 174.990 0.217 0.000 1.265 140 C CA 1.035 60.328 59.018 0.458 0.000 1.752 140 C CB -1.201 26.948 27.740 0.682 0.000 1.998 140 C HN 0.322 nan 8.230 nan 0.000 0.489 141 R N 0.586 121.181 120.500 0.157 0.000 2.091 141 R HA -0.184 4.095 4.340 -0.101 0.000 0.238 141 R C 2.243 178.509 176.300 -0.058 0.000 1.136 141 R CA 1.651 57.676 56.100 -0.126 0.000 0.959 141 R CB -0.278 30.066 30.300 0.074 0.000 0.856 141 R HN 0.633 nan 8.270 nan 0.000 0.437 142 Q N -0.035 119.808 119.800 0.073 0.000 2.119 142 Q HA -0.124 4.156 4.340 -0.101 0.000 0.201 142 Q C 2.165 178.177 176.000 0.019 0.000 0.972 142 Q CA 1.547 57.390 55.803 0.066 0.000 0.847 142 Q CB -0.034 28.777 28.738 0.122 0.000 0.903 142 Q HN 0.419 nan 8.270 nan 0.000 0.433 143 I N 0.498 121.091 120.570 0.037 0.000 2.226 143 I HA -0.301 3.808 4.170 -0.101 0.000 0.245 143 I C 2.082 178.133 176.117 -0.110 0.000 1.100 143 I CA 1.092 62.401 61.300 0.014 0.000 1.374 143 I CB -0.246 37.845 38.000 0.151 0.000 1.057 143 I HN 0.208 nan 8.210 nan 0.000 0.413 144 L N 0.433 121.517 121.223 -0.232 0.000 2.083 144 L HA -0.220 4.059 4.340 -0.101 0.000 0.209 144 L C 2.548 179.262 176.870 -0.260 0.000 1.083 144 L CA 1.514 56.111 54.840 -0.405 0.000 0.752 144 L CB -0.556 41.140 42.059 -0.605 0.000 0.899 144 L HN 0.198 nan 8.230 nan 0.000 0.433 145 K N -0.116 120.190 120.400 -0.157 0.000 2.097 145 K HA -0.098 4.162 4.320 -0.101 0.000 0.205 145 K C 2.155 178.675 176.600 -0.134 0.000 1.050 145 K CA 1.226 57.471 56.287 -0.070 0.000 0.938 145 K CB -0.428 32.098 32.500 0.044 0.000 0.718 145 K HN 0.388 nan 8.250 nan 0.000 0.442 146 G N 1.494 110.207 108.800 -0.144 0.000 2.404 146 G HA2 -0.208 3.691 3.960 -0.101 0.000 0.215 146 G HA3 -0.208 3.691 3.960 -0.101 0.000 0.215 146 G C 1.502 176.281 174.900 -0.201 0.000 1.174 146 G CA 0.466 45.429 45.100 -0.228 0.000 0.780 146 G HN 0.071 nan 8.290 nan 0.000 0.537 147 L N -0.034 121.043 121.223 -0.242 0.000 2.046 147 L HA -0.136 4.144 4.340 -0.101 0.000 0.208 147 L C 2.987 179.525 176.870 -0.554 0.000 1.077 147 L CA 1.597 56.179 54.840 -0.430 0.000 0.747 147 L CB -0.475 41.312 42.059 -0.454 0.000 0.896 147 L HN 0.327 nan 8.230 nan 0.000 0.432 148 Q N -0.117 119.485 119.800 -0.331 0.000 2.135 148 Q HA -0.272 4.007 4.340 -0.101 0.000 0.204 148 Q C 2.242 178.172 176.000 -0.117 0.000 0.981 148 Q CA 1.938 57.625 55.803 -0.194 0.000 0.856 148 Q CB -0.189 28.485 28.738 -0.106 0.000 0.902 148 Q HN 0.444 nan 8.270 nan 0.000 0.425 149 F N 0.797 120.576 119.950 -0.284 0.000 2.095 149 F HA -0.218 4.246 4.527 -0.104 0.000 0.298 149 F C 1.674 177.375 175.800 -0.165 0.000 1.104 149 F CA 1.479 59.327 58.000 -0.254 0.000 1.232 149 F CB -0.306 38.353 39.000 -0.569 0.000 0.987 149 F HN 0.053 nan 8.300 nan 0.000 0.475 150 L N -0.334 120.716 121.223 -0.288 0.000 2.017 150 L HA -0.271 4.009 4.340 -0.101 0.000 0.208 150 L C 2.480 179.273 176.870 -0.128 0.000 1.073 150 L CA 1.946 56.622 54.840 -0.273 0.000 0.745 150 L CB -1.079 40.936 42.059 -0.072 0.000 0.894 150 L HN 0.280 nan 8.230 nan 0.000 0.432 151 H N -1.438 117.542 119.070 -0.150 0.000 2.524 151 H HA -0.063 4.429 4.556 -0.106 0.000 0.282 151 H C 1.806 177.060 175.328 -0.123 0.000 1.016 151 H CA 1.140 57.124 56.048 -0.106 0.000 1.270 151 H CB 0.183 29.907 29.762 -0.063 0.000 1.394 151 H HN 0.423 nan 8.280 nan 0.000 0.568 152 T N -1.131 113.391 114.554 -0.053 0.000 3.122 152 T HA 0.122 4.411 4.350 -0.101 0.000 0.250 152 T C 0.905 175.516 174.700 -0.148 0.000 1.067 152 T CA -0.472 61.583 62.100 -0.076 0.000 0.966 152 T CB 0.214 69.052 68.868 -0.050 0.000 1.002 152 T HN -0.022 nan 8.240 nan 0.000 0.542 153 R N 3.045 123.404 120.500 -0.236 0.000 2.738 153 R HA 0.348 4.627 4.340 -0.101 0.000 0.268 153 R C 0.394 176.619 176.300 -0.126 0.000 1.062 153 R CA 0.097 56.057 56.100 -0.233 0.000 1.158 153 R CB -0.211 29.914 30.300 -0.292 0.000 1.046 153 R HN 0.497 nan 8.270 nan 0.000 0.493 154 T N -0.268 114.226 114.554 -0.099 0.000 2.809 154 T HA 0.516 4.805 4.350 -0.101 0.000 0.296 154 T C -2.025 172.638 174.700 -0.063 0.000 1.015 154 T CA -1.545 60.516 62.100 -0.066 0.000 0.954 154 T CB 1.197 70.036 68.868 -0.047 0.000 0.950 154 T HN 0.259 nan 8.240 nan 0.000 0.450 155 P HA 0.493 nan 4.420 nan 0.000 0.276 155 P C -2.787 174.469 177.300 -0.072 0.000 1.261 155 P CA -1.829 61.235 63.100 -0.060 0.000 0.800 155 P CB -0.424 31.244 31.700 -0.054 0.000 1.066 156 P HA 0.180 nan 4.420 nan 0.000 0.269 156 P C -0.506 176.766 177.300 -0.047 0.000 1.215 156 P CA 0.313 63.379 63.100 -0.058 0.000 0.780 156 P CB 0.357 32.024 31.700 -0.054 0.000 0.898 157 I N 3.350 123.902 120.570 -0.030 0.000 2.339 157 I HA 0.282 4.391 4.170 -0.101 0.000 0.290 157 I C -0.088 176.085 176.117 0.094 0.000 0.994 157 I CA -0.718 60.575 61.300 -0.012 0.000 1.191 157 I CB 0.875 38.836 38.000 -0.065 0.000 1.343 157 I HN 0.045 nan 8.210 nan 0.000 0.458 158 I N 5.831 126.447 120.570 0.076 0.000 2.336 158 I HA 0.131 4.241 4.170 -0.101 0.000 0.292 158 I C 1.282 177.456 176.117 0.094 0.000 0.991 158 I CA -0.222 61.149 61.300 0.118 0.000 1.227 158 I CB 0.933 38.991 38.000 0.097 0.000 1.366 158 I HN 0.691 nan 8.210 nan 0.000 0.466 159 H N 7.562 126.667 119.070 0.058 0.000 2.299 159 H HA -0.058 4.440 4.556 -0.097 0.000 0.302 159 H C 0.741 176.031 175.328 -0.063 0.000 1.078 159 H CA 2.210 58.261 56.048 0.005 0.000 1.323 159 H CB 0.548 30.323 29.762 0.022 0.000 1.381 159 H HN 0.646 nan 8.280 nan 0.000 0.498 160 R N -1.081 119.484 120.500 0.109 0.000 3.603 160 R HA -0.176 4.104 4.340 -0.101 0.000 0.479 160 R C -0.319 175.963 176.300 -0.031 0.000 0.745 160 R CA 1.315 57.346 56.100 -0.115 0.000 1.476 160 R CB -1.458 28.648 30.300 -0.323 0.000 2.147 160 R HN 0.366 nan 8.270 nan 0.000 0.447 161 D N 0.025 120.576 120.400 0.251 0.000 3.007 161 D HA 0.177 4.756 4.640 -0.101 0.000 0.363 161 D C -1.122 175.252 176.300 0.125 0.000 1.474 161 D CA -0.433 53.637 54.000 0.116 0.000 0.767 161 D CB 0.439 41.252 40.800 0.022 0.000 1.227 161 D HN 0.032 nan 8.370 nan 0.000 0.471 162 L N 1.399 122.580 121.223 -0.069 0.000 2.462 162 L HA 0.351 4.631 4.340 -0.101 0.000 0.272 162 L C -0.343 176.435 176.870 -0.153 0.000 1.166 162 L CA 0.941 55.576 54.840 -0.342 0.000 0.880 162 L CB 0.130 41.996 42.059 -0.323 0.000 1.142 162 L HN 0.015 nan 8.230 nan 0.000 0.473 163 K N 2.873 123.190 120.400 -0.139 0.000 2.533 163 K HA 0.319 4.579 4.320 -0.101 0.000 0.272 163 K C 0.482 177.019 176.600 -0.105 0.000 0.985 163 K CA -0.808 55.426 56.287 -0.088 0.000 0.876 163 K CB 1.278 33.744 32.500 -0.056 0.000 1.452 163 K HN 0.482 nan 8.250 nan 0.000 0.439 164 C N 1.188 120.449 119.300 -0.066 0.000 2.411 164 C HA -0.127 4.272 4.460 -0.101 0.000 0.279 164 C C 1.503 176.401 174.990 -0.154 0.000 1.288 164 C CA 1.720 60.685 59.018 -0.087 0.000 1.764 164 C CB -1.075 26.653 27.740 -0.019 0.000 1.974 164 C HN 0.979 nan 8.230 nan 0.000 0.498 165 D N 0.827 121.145 120.400 -0.137 0.000 2.336 165 D HA -0.029 4.550 4.640 -0.101 0.000 0.229 165 D C 0.589 176.700 176.300 -0.316 0.000 1.061 165 D CA 0.424 54.306 54.000 -0.197 0.000 0.875 165 D CB -0.822 39.910 40.800 -0.113 0.000 0.904 165 D HN 0.673 nan 8.370 nan 0.000 0.525 166 N N 0.054 118.570 118.700 -0.307 0.000 2.241 166 N HA 0.147 4.826 4.740 -0.101 0.000 0.238 166 N C -0.670 174.614 175.510 -0.377 0.000 1.244 166 N CA -0.470 52.378 53.050 -0.337 0.000 0.880 166 N CB -0.085 38.439 38.487 0.062 0.000 1.179 166 N HN 0.157 nan 8.380 nan 0.000 0.513 167 I N 1.211 121.501 120.570 -0.468 0.000 2.328 167 I HA 0.357 4.467 4.170 -0.101 0.000 0.287 167 I C -0.758 175.087 176.117 -0.454 0.000 1.012 167 I CA -0.786 60.327 61.300 -0.312 0.000 1.195 167 I CB 0.453 38.321 38.000 -0.219 0.000 1.350 167 I HN -0.121 nan 8.210 nan 0.000 0.464 168 F N 6.601 126.476 119.950 -0.125 0.000 2.425 168 F HA 0.578 5.048 4.527 -0.094 0.000 0.331 168 F C 0.520 176.195 175.800 -0.209 0.000 1.085 168 F CA -0.864 57.063 58.000 -0.122 0.000 1.028 168 F CB 1.365 40.330 39.000 -0.059 0.000 1.177 168 F HN 0.255 nan 8.300 nan 0.000 0.487 169 I N -1.367 119.186 120.570 -0.028 0.000 2.648 169 I HA 0.440 4.549 4.170 -0.101 0.000 0.304 169 I C 0.737 176.860 176.117 0.010 0.000 1.009 169 I CA -0.656 60.547 61.300 -0.162 0.000 1.114 169 I CB 2.053 39.858 38.000 -0.325 0.000 1.293 169 I HN 0.711 nan 8.210 nan 0.000 0.449 170 T N 0.651 115.213 114.554 0.014 0.000 3.088 170 T HA 0.460 4.749 4.350 -0.101 0.000 0.259 170 T C 0.729 175.485 174.700 0.094 0.000 1.122 170 T CA 0.349 62.484 62.100 0.058 0.000 1.095 170 T CB -0.252 68.647 68.868 0.052 0.000 0.930 170 T HN 1.188 nan 8.240 nan 0.000 0.508 171 G N 1.151 110.029 108.800 0.130 0.000 2.368 171 G HA2 0.450 4.349 3.960 -0.101 0.000 0.293 171 G HA3 0.450 4.349 3.960 -0.101 0.000 0.293 171 G C -2.691 172.363 174.900 0.257 0.000 1.467 171 G CA -0.653 44.547 45.100 0.167 0.000 0.804 171 G HN -0.202 nan 8.290 nan 0.000 0.535 172 P HA -0.005 nan 4.420 nan 0.000 0.225 172 P C 1.168 178.687 177.300 0.364 0.000 1.148 172 P CA 1.934 65.256 63.100 0.369 0.000 0.779 172 P CB 0.139 31.988 31.700 0.249 0.000 0.780 173 T N -4.712 109.998 114.554 0.260 0.000 3.339 173 T HA 0.504 4.794 4.350 -0.101 0.000 0.292 173 T C 0.844 175.697 174.700 0.255 0.000 1.012 173 T CA -0.339 61.883 62.100 0.203 0.000 0.937 173 T CB -0.007 68.900 68.868 0.065 0.000 1.164 173 T HN -0.011 nan 8.240 nan 0.000 0.509 174 G N 1.860 110.863 108.800 0.338 0.000 2.582 174 G HA2 0.577 4.477 3.960 -0.101 0.000 0.232 174 G HA3 0.577 4.477 3.960 -0.101 0.000 0.232 174 G C -0.023 175.098 174.900 0.367 0.000 1.458 174 G CA -0.254 45.000 45.100 0.256 0.000 1.062 174 G HN 0.639 nan 8.290 nan 0.000 0.566 175 S N -1.660 114.153 115.700 0.189 0.000 2.745 175 S HA 0.696 5.105 4.470 -0.101 0.000 0.292 175 S C -0.106 174.415 174.600 -0.132 0.000 1.133 175 S CA -0.259 58.022 58.200 0.134 0.000 0.998 175 S CB 1.417 64.666 63.200 0.082 0.000 1.087 175 S HN 1.237 nan 8.310 nan 0.000 0.551 176 V N -1.877 117.895 119.914 -0.237 0.000 2.850 176 V HA 0.737 4.796 4.120 -0.101 0.000 0.315 176 V C -0.741 175.290 176.094 -0.105 0.000 1.064 176 V CA -0.921 61.182 62.300 -0.327 0.000 0.979 176 V CB 1.028 32.519 31.823 -0.553 0.000 1.039 176 V HN 0.939 nan 8.190 nan 0.000 0.452 177 K N 2.758 123.132 120.400 -0.044 0.000 2.507 177 K HA 0.582 4.841 4.320 -0.101 0.000 0.251 177 K C -1.249 175.416 176.600 0.110 0.000 0.943 177 K CA -0.610 55.701 56.287 0.041 0.000 0.794 177 K CB 2.491 35.023 32.500 0.052 0.000 1.188 177 K HN 0.681 nan 8.250 nan 0.000 0.428 178 I N 2.496 123.119 120.570 0.089 0.000 2.533 178 I HA 0.118 4.227 4.170 -0.101 0.000 0.284 178 I C 0.925 177.183 176.117 0.235 0.000 1.109 178 I CA 0.195 61.569 61.300 0.124 0.000 1.412 178 I CB 0.782 38.825 38.000 0.072 0.000 1.396 178 I HN 0.696 nan 8.210 nan 0.000 0.543 179 G N 2.723 111.750 108.800 0.379 0.000 3.016 179 G HA2 0.373 4.272 3.960 -0.101 0.000 0.270 179 G HA3 0.373 4.272 3.960 -0.101 0.000 0.270 179 G C -0.332 174.814 174.900 0.411 0.000 1.352 179 G CA -0.367 44.973 45.100 0.400 0.000 1.060 179 G HN 0.638 nan 8.290 nan 0.000 0.538 180 D N -1.304 119.270 120.400 0.290 0.000 2.837 180 D HA -0.142 4.437 4.640 -0.101 0.000 0.230 180 D C 0.562 176.877 176.300 0.025 0.000 1.152 180 D CA 0.610 54.732 54.000 0.205 0.000 0.736 180 D CB -1.273 39.681 40.800 0.256 0.000 1.084 180 D HN 0.268 nan 8.370 nan 0.000 0.429 181 L N -0.482 120.730 121.223 -0.018 0.000 2.485 181 L HA 0.321 4.600 4.340 -0.101 0.000 0.275 181 L C 2.025 178.797 176.870 -0.163 0.000 1.207 181 L CA 1.261 55.967 54.840 -0.223 0.000 0.855 181 L CB 0.547 42.527 42.059 -0.132 0.000 1.114 181 L HN 0.422 nan 8.230 nan 0.000 0.485 182 G N 1.947 110.632 108.800 -0.193 0.000 2.299 182 G HA2 -0.318 3.581 3.960 -0.101 0.000 0.237 182 G HA3 -0.318 3.581 3.960 -0.101 0.000 0.237 182 G C 0.646 175.613 174.900 0.113 0.000 1.027 182 G CA 0.346 45.435 45.100 -0.018 0.000 0.619 182 G HN 0.483 nan 8.290 nan 0.000 0.513 183 L N 1.607 122.851 121.223 0.035 0.000 2.083 183 L HA 0.298 4.577 4.340 -0.101 0.000 0.209 183 L C 3.279 180.128 176.870 -0.036 0.000 1.083 183 L CA 2.789 57.675 54.840 0.077 0.000 0.752 183 L CB -0.812 41.325 42.059 0.130 0.000 0.899 183 L HN 0.628 nan 8.230 nan 0.000 0.433 184 A N -1.357 121.401 122.820 -0.104 0.000 1.948 184 A HA -0.274 3.985 4.320 -0.101 0.000 0.220 184 A C 2.366 179.878 177.584 -0.120 0.000 1.177 184 A CA 2.482 54.431 52.037 -0.148 0.000 0.636 184 A CB -1.033 17.868 19.000 -0.165 0.000 0.815 184 A HN 0.456 nan 8.150 nan 0.000 0.449 185 T N 0.347 114.878 114.554 -0.039 0.000 2.737 185 T HA -0.057 4.232 4.350 -0.101 0.000 0.265 185 T C 1.756 176.389 174.700 -0.110 0.000 1.038 185 T CA 1.466 63.562 62.100 -0.007 0.000 1.144 185 T CB -0.337 68.635 68.868 0.173 0.000 0.866 185 T HN 0.404 nan 8.240 nan 0.000 0.434 186 L N 0.381 121.515 121.223 -0.148 0.000 2.217 186 L HA 0.052 4.332 4.340 -0.101 0.000 0.211 186 L C 2.623 179.420 176.870 -0.122 0.000 1.107 186 L CA 1.054 55.795 54.840 -0.164 0.000 0.783 186 L CB -0.380 41.614 42.059 -0.108 0.000 0.919 186 L HN 0.185 nan 8.230 nan 0.000 0.442 187 K N 0.181 120.401 120.400 -0.301 0.000 2.186 187 K HA -0.011 4.248 4.320 -0.101 0.000 0.202 187 K C -0.293 176.026 176.600 -0.469 0.000 1.052 187 K CA 0.168 56.038 56.287 -0.694 0.000 0.965 187 K CB 0.469 32.477 32.500 -0.820 0.000 0.746 187 K HN 0.026 nan 8.250 nan 0.000 0.457 188 R N -1.322 118.982 120.500 -0.326 0.000 1.210 188 R HA -0.117 4.163 4.340 -0.101 0.000 0.422 188 R C 0.128 176.361 176.300 -0.111 0.000 1.319 188 R CA 0.528 56.470 56.100 -0.262 0.000 0.951 188 R CB -1.705 28.249 30.300 -0.577 0.000 3.017 188 R HN 0.380 nan 8.270 nan 0.000 0.506 189 A N 2.987 125.784 122.820 -0.039 0.000 1.822 189 A HA -0.048 4.212 4.320 -0.101 0.000 0.214 189 A C 0.937 178.596 177.584 0.125 0.000 1.245 189 A CA 1.519 53.562 52.037 0.010 0.000 0.608 189 A CB -0.359 18.648 19.000 0.012 0.000 0.896 189 A HN 1.105 nan 8.150 nan 0.000 0.457 190 S N -0.702 115.093 115.700 0.157 0.000 2.701 190 S HA 0.522 4.931 4.470 -0.101 0.000 0.317 190 S C -0.813 173.925 174.600 0.230 0.000 1.149 190 S CA -0.307 58.000 58.200 0.177 0.000 1.052 190 S CB -0.567 62.715 63.200 0.138 0.000 1.257 190 S HN 0.457 nan 8.310 nan 0.000 0.532 191 F N 2.507 122.468 119.950 0.018 0.000 2.630 191 F HA 0.578 5.042 4.527 -0.104 0.000 0.325 191 F C -0.281 175.520 175.800 0.001 0.000 1.184 191 F CA -0.837 57.166 58.000 0.004 0.000 1.011 191 F CB 1.424 40.421 39.000 -0.005 0.000 1.268 191 F HN 0.707 nan 8.300 nan 0.000 0.480 192 A N 6.165 128.772 122.820 -0.354 0.000 2.444 192 A HA 0.521 4.780 4.320 -0.101 0.000 0.273 192 A C -0.670 176.810 177.584 -0.174 0.000 1.136 192 A CA -0.058 51.843 52.037 -0.227 0.000 0.799 192 A CB -0.128 18.725 19.000 -0.245 0.000 1.081 192 A HN 0.688 nan 8.150 nan 0.000 0.509 193 K N 2.238 122.637 120.400 -0.002 0.000 2.375 193 K HA 0.666 4.925 4.320 -0.101 0.000 0.249 193 K C -0.111 176.514 176.600 0.042 0.000 0.942 193 K CA -0.610 55.721 56.287 0.074 0.000 0.806 193 K CB 2.113 34.705 32.500 0.153 0.000 1.227 193 K HN 0.723 nan 8.250 nan 0.000 0.430 194 A N 1.426 124.275 122.820 0.049 0.000 2.520 194 A HA 0.113 4.372 4.320 -0.101 0.000 0.235 194 A C 0.166 177.776 177.584 0.043 0.000 1.065 194 A CA -0.328 51.731 52.037 0.037 0.000 0.764 194 A CB 0.070 19.095 19.000 0.042 0.000 1.002 194 A HN 0.471 nan 8.150 nan 0.000 0.502 195 V N 4.053 123.987 119.914 0.033 0.000 2.364 195 V HA 0.322 4.382 4.120 -0.101 0.000 0.252 195 V C 0.132 176.250 176.094 0.039 0.000 1.075 195 V CA 0.841 63.163 62.300 0.037 0.000 1.033 195 V CB -1.400 30.440 31.823 0.028 0.000 1.116 195 V HN 0.660 nan 8.190 nan 0.000 0.488 196 I N 2.003 122.601 120.570 0.046 0.000 2.752 196 I HA 0.960 5.069 4.170 -0.101 0.000 0.295 196 I C 0.337 176.479 176.117 0.042 0.000 1.219 196 I CA -0.242 61.083 61.300 0.042 0.000 1.030 196 I CB 2.002 40.027 38.000 0.043 0.000 1.259 196 I HN 0.741 nan 8.210 nan 0.000 0.423 197 G N 3.941 112.761 108.800 0.033 0.000 2.569 197 G HA2 -0.189 3.711 3.960 -0.101 0.000 0.259 197 G HA3 -0.189 3.711 3.960 -0.101 0.000 0.259 197 G C -0.118 174.798 174.900 0.026 0.000 1.263 197 G CA -0.007 45.107 45.100 0.024 0.000 0.928 197 G HN 0.964 nan 8.290 nan 0.000 0.572 198 T N 4.386 118.940 114.554 -0.000 0.000 2.752 198 T HA 0.514 4.803 4.350 -0.101 0.000 0.295 198 T C -1.692 173.037 174.700 0.049 0.000 0.923 198 T CA 0.001 62.094 62.100 -0.012 0.000 1.112 198 T CB 1.228 69.998 68.868 -0.165 0.000 0.884 198 T HN 0.652 nan 8.240 nan 0.000 0.525 199 P HA 0.203 nan 4.420 nan 0.000 0.268 199 P C -0.127 177.364 177.300 0.319 0.000 1.204 199 P CA -0.182 63.036 63.100 0.197 0.000 0.768 199 P CB 0.937 32.758 31.700 0.202 0.000 0.842 200 E N 1.540 121.901 120.200 0.267 0.000 2.250 200 E HA 0.555 4.844 4.350 -0.101 0.000 0.269 200 E C -0.330 176.519 176.600 0.414 0.000 1.018 200 E CA -0.503 56.071 56.400 0.290 0.000 0.873 200 E CB 0.822 30.583 29.700 0.101 0.000 1.134 200 E HN 0.473 nan 8.360 nan 0.000 0.403 204 P HA -0.151 nan 4.420 nan 0.000 0.216 204 P C 0.600 177.933 177.300 0.055 0.000 1.153 204 P CA 1.700 64.784 63.100 -0.026 0.000 0.858 204 P CB 0.056 31.696 31.700 -0.099 0.000 0.789 208 E N 1.496 121.843 120.200 0.246 0.000 2.463 208 E HA 0.073 4.363 4.350 -0.101 0.000 0.193 208 E C -0.175 176.501 176.600 0.126 0.000 1.041 208 E CA 0.337 56.833 56.400 0.161 0.000 0.879 208 E CB 0.051 29.827 29.700 0.127 0.000 0.997 208 E HN 0.433 nan 8.360 nan 0.000 0.478 209 E N 0.758 121.054 120.200 0.161 0.000 2.269 209 E HA -0.241 4.048 4.350 -0.101 0.000 0.223 209 E C -0.352 176.309 176.600 0.102 0.000 1.244 209 E CA 0.588 57.123 56.400 0.225 0.000 0.713 209 E CB -1.210 28.596 29.700 0.176 0.000 1.178 209 E HN 0.105 nan 8.360 nan 0.000 0.370 210 K N 1.129 121.590 120.400 0.103 0.000 2.457 210 K HA 0.197 4.456 4.320 -0.101 0.000 0.226 210 K C -0.641 175.973 176.600 0.023 0.000 1.114 210 K CA -0.265 56.019 56.287 -0.004 0.000 1.089 210 K CB 0.298 32.806 32.500 0.014 0.000 1.739 210 K HN 0.206 nan 8.250 nan 0.000 0.473 211 Y N -1.141 119.136 120.300 -0.039 0.000 2.605 211 Y HA 0.647 5.139 4.550 -0.096 0.000 0.343 211 Y C -0.608 175.259 175.900 -0.056 0.000 1.036 211 Y CA -1.452 56.618 58.100 -0.051 0.000 1.065 211 Y CB 1.252 39.676 38.460 -0.061 0.000 1.288 211 Y HN 0.220 nan 8.280 nan 0.000 0.481 212 D N -0.340 120.165 120.400 0.175 0.000 3.225 212 D HA 0.242 4.821 4.640 -0.101 0.000 0.294 212 D C 0.328 176.660 176.300 0.053 0.000 1.306 212 D CA -0.466 53.582 54.000 0.080 0.000 1.019 212 D CB 0.180 40.962 40.800 -0.031 0.000 1.344 212 D HN 0.447 nan 8.370 nan 0.000 0.615 213 E N -0.243 119.886 120.200 -0.120 0.000 2.171 213 E HA -0.145 4.144 4.350 -0.101 0.000 0.197 213 E C 1.846 178.382 176.600 -0.107 0.000 0.997 213 E CA 2.030 58.220 56.400 -0.351 0.000 0.810 213 E CB -0.360 29.056 29.700 -0.473 0.000 0.738 213 E HN 0.462 nan 8.360 nan 0.000 0.467 214 S N -0.226 115.472 115.700 -0.003 0.000 2.474 214 S HA -0.096 4.313 4.470 -0.101 0.000 0.235 214 S C 2.064 176.732 174.600 0.114 0.000 0.997 214 S CA 0.776 59.021 58.200 0.074 0.000 0.949 214 S CB -0.263 62.980 63.200 0.071 0.000 0.766 214 S HN 0.168 nan 8.310 nan 0.000 0.517 215 V N 2.246 122.207 119.914 0.079 0.000 2.490 215 V HA -0.154 3.906 4.120 -0.101 0.000 0.250 215 V C 1.795 177.961 176.094 0.121 0.000 1.061 215 V CA 2.358 64.692 62.300 0.056 0.000 1.064 215 V CB -0.691 31.093 31.823 -0.065 0.000 0.670 215 V HN 0.406 nan 8.190 nan 0.000 0.461 216 D N -0.545 119.940 120.400 0.141 0.000 2.183 216 D HA -0.073 4.506 4.640 -0.101 0.000 0.203 216 D C 2.139 178.574 176.300 0.225 0.000 0.969 216 D CA 1.290 55.404 54.000 0.190 0.000 0.842 216 D CB -0.086 40.892 40.800 0.297 0.000 0.957 216 D HN 0.416 nan 8.370 nan 0.000 0.484 217 V N 0.642 120.696 119.914 0.232 0.000 2.295 217 V HA -0.270 3.789 4.120 -0.101 0.000 0.246 217 V C 2.198 178.475 176.094 0.306 0.000 1.049 217 V CA 1.393 63.844 62.300 0.252 0.000 1.024 217 V CB -0.695 31.257 31.823 0.216 0.000 0.648 217 V HN 0.193 nan 8.190 nan 0.000 0.447 218 Y N 1.377 121.765 120.300 0.148 0.000 2.128 218 Y HA -0.256 4.397 4.550 0.171 0.000 0.284 218 Y C 2.412 178.379 175.900 0.112 0.000 1.154 218 Y CA 1.882 60.056 58.100 0.124 0.000 1.149 218 Y CB -0.453 38.059 38.460 0.086 0.000 0.976 218 Y HN 0.153 nan 8.280 nan 0.000 0.505 219 A N -0.026 122.961 122.820 0.277 0.000 1.902 219 A HA -0.219 4.040 4.320 -0.101 0.000 0.217 219 A C 2.156 179.770 177.584 0.051 0.000 1.181 219 A CA 1.518 53.631 52.037 0.127 0.000 0.623 219 A CB -1.569 17.483 19.000 0.087 0.000 0.818 219 A HN 0.685 nan 8.150 nan 0.000 0.443 220 F N 1.433 121.375 119.950 -0.013 0.000 2.095 220 F HA 0.036 4.515 4.527 -0.081 0.000 0.298 220 F C 1.619 177.401 175.800 -0.030 0.000 1.104 220 F CA 0.651 58.634 58.000 -0.029 0.000 1.232 220 F CB -0.951 38.039 39.000 -0.017 0.000 0.987 220 F HN 0.244 nan 8.300 nan 0.000 0.475 229 T N -3.087 111.460 114.554 -0.011 0.000 2.975 229 T HA 0.300 4.589 4.350 -0.101 0.000 0.257 229 T C 0.793 175.506 174.700 0.020 0.000 1.003 229 T CA 1.193 63.288 62.100 -0.009 0.000 0.932 229 T CB -0.099 68.752 68.868 -0.028 0.000 1.087 229 T HN 1.066 nan 8.240 nan 0.000 0.512 230 S N 1.928 117.655 115.700 0.046 0.000 3.521 230 S HA -0.169 4.240 4.470 -0.101 0.000 0.362 230 S C -0.105 174.536 174.600 0.069 0.000 1.044 230 S CA 1.174 59.416 58.200 0.070 0.000 1.091 230 S CB -1.984 61.260 63.200 0.072 0.000 0.908 230 S HN 1.002 nan 8.310 nan 0.000 0.473 231 E N -0.791 119.450 120.200 0.069 0.000 2.408 231 E HA 0.574 4.863 4.350 -0.101 0.000 0.275 231 E C -0.752 175.935 176.600 0.144 0.000 0.935 231 E CA -1.230 55.228 56.400 0.096 0.000 0.775 231 E CB 0.970 30.707 29.700 0.062 0.000 1.277 231 E HN 0.131 nan 8.360 nan 0.000 0.455 232 Y N 2.097 122.430 120.300 0.056 0.000 2.402 232 Y HA 0.252 4.784 4.550 -0.031 0.000 0.333 232 Y C -2.345 173.613 175.900 0.097 0.000 1.076 232 Y CA -2.189 55.968 58.100 0.095 0.000 1.299 232 Y CB 0.677 39.207 38.460 0.117 0.000 1.197 232 Y HN 0.355 nan 8.280 nan 0.000 0.517 233 P HA 0.002 nan 4.420 nan 0.000 0.266 233 P C -1.238 175.779 177.300 -0.472 0.000 1.195 233 P CA 0.726 63.578 63.100 -0.413 0.000 0.768 233 P CB 0.025 31.546 31.700 -0.298 0.000 0.838 234 Y N -0.314 119.794 120.300 -0.319 0.000 4.032 234 Y HA -0.256 4.208 4.550 -0.143 0.000 0.230 234 Y C 1.703 177.549 175.900 -0.089 0.000 1.202 234 Y CA 1.003 58.947 58.100 -0.260 0.000 1.878 234 Y CB -2.938 35.253 38.460 -0.449 0.000 1.586 234 Y HN 0.434 nan 8.280 nan 0.000 0.673 235 S N -0.251 115.501 115.700 0.087 0.000 2.474 235 S HA -0.186 4.223 4.470 -0.101 0.000 0.235 235 S C 1.626 176.299 174.600 0.121 0.000 0.997 235 S CA 1.010 59.313 58.200 0.173 0.000 0.949 235 S CB -0.113 63.182 63.200 0.159 0.000 0.766 235 S HN 0.685 nan 8.310 nan 0.000 0.517 236 E N 0.472 120.724 120.200 0.086 0.000 2.472 236 E HA -0.026 4.263 4.350 -0.101 0.000 0.200 236 E C 0.083 176.729 176.600 0.078 0.000 1.046 236 E CA 0.162 56.604 56.400 0.070 0.000 0.871 236 E CB -0.767 28.962 29.700 0.049 0.000 0.806 236 E HN 0.532 nan 8.360 nan 0.000 0.533 237 C N 1.323 120.683 119.300 0.100 0.000 2.366 237 C HA 0.325 4.725 4.460 -0.101 0.000 0.345 237 C C 1.180 176.223 174.990 0.090 0.000 1.209 237 C CA -0.631 58.434 59.018 0.079 0.000 2.050 237 C CB 1.458 29.231 27.740 0.055 0.000 2.359 237 C HN 0.311 nan 8.230 nan 0.000 0.527 238 Q N 1.115 120.955 119.800 0.067 0.000 2.391 238 Q HA 0.132 4.412 4.340 -0.101 0.000 0.211 238 Q C 0.240 176.282 176.000 0.069 0.000 0.908 238 Q CA 0.645 56.487 55.803 0.066 0.000 0.920 238 Q CB 0.098 28.864 28.738 0.046 0.000 1.056 238 Q HN 0.927 nan 8.270 nan 0.000 0.523 239 N N -2.693 116.046 118.700 0.065 0.000 2.732 239 N HA 0.507 5.186 4.740 -0.101 0.000 0.259 239 N C -0.329 175.226 175.510 0.075 0.000 1.402 239 N CA -0.196 52.894 53.050 0.067 0.000 0.829 239 N CB 0.562 39.073 38.487 0.041 0.000 1.495 239 N HN -0.128 nan 8.380 nan 0.000 0.511 240 A N -0.281 122.595 122.820 0.092 0.000 2.121 240 A HA 0.182 4.441 4.320 -0.101 0.000 0.218 240 A C 1.945 179.577 177.584 0.080 0.000 1.154 240 A CA 1.585 53.697 52.037 0.125 0.000 0.679 240 A CB -1.288 17.805 19.000 0.155 0.000 0.795 240 A HN 0.836 nan 8.150 nan 0.000 0.458 241 A N -0.512 122.323 122.820 0.025 0.000 1.929 241 A HA -0.132 4.128 4.320 -0.101 0.000 0.216 241 A C 2.069 179.658 177.584 0.008 0.000 1.176 241 A CA 1.388 53.414 52.037 -0.019 0.000 0.628 241 A CB -0.434 18.533 19.000 -0.056 0.000 0.816 241 A HN 0.610 nan 8.150 nan 0.000 0.444 242 Q N -0.397 119.403 119.800 0.000 0.000 2.124 242 Q HA -0.077 4.202 4.340 -0.101 0.000 0.202 242 Q C 1.924 177.877 176.000 -0.078 0.000 0.977 242 Q CA 1.467 57.259 55.803 -0.018 0.000 0.850 242 Q CB -0.310 28.424 28.738 -0.006 0.000 0.901 242 Q HN 0.748 nan 8.270 nan 0.000 0.429 243 I N -0.483 120.023 120.570 -0.108 0.000 2.233 243 I HA -0.266 3.843 4.170 -0.101 0.000 0.243 243 I C 2.257 178.211 176.117 -0.270 0.000 1.093 243 I CA 1.093 62.191 61.300 -0.337 0.000 1.380 243 I CB -0.357 37.444 38.000 -0.332 0.000 1.067 243 I HN 0.207 nan 8.210 nan 0.000 0.413 244 Y N 2.251 122.419 120.300 -0.221 0.000 2.193 244 Y HA -0.279 4.215 4.550 -0.094 0.000 0.285 244 Y C 2.683 178.422 175.900 -0.268 0.000 1.166 244 Y CA 1.596 59.507 58.100 -0.315 0.000 1.181 244 Y CB -0.154 38.015 38.460 -0.486 0.000 0.976 244 Y HN -0.016 nan 8.280 nan 0.000 0.520 245 R N -0.098 120.411 120.500 0.014 0.000 2.115 245 R HA -0.104 4.175 4.340 -0.101 0.000 0.230 245 R C 2.345 178.559 176.300 -0.143 0.000 1.111 245 R CA 1.509 57.588 56.100 -0.035 0.000 0.976 245 R CB -0.234 30.082 30.300 0.028 0.000 0.870 245 R HN 0.400 nan 8.270 nan 0.000 0.445 246 R N 0.056 120.449 120.500 -0.178 0.000 2.062 246 R HA -0.022 4.257 4.340 -0.101 0.000 0.226 246 R C 2.330 178.539 176.300 -0.152 0.000 1.125 246 R CA 0.992 57.004 56.100 -0.146 0.000 0.966 246 R CB -0.315 29.901 30.300 -0.140 0.000 0.861 246 R HN -0.002 nan 8.270 nan 0.000 0.433 247 V N 1.056 120.817 119.914 -0.256 0.000 2.343 247 V HA -0.223 3.837 4.120 -0.101 0.000 0.247 247 V C 2.246 178.250 176.094 -0.150 0.000 1.051 247 V CA 2.301 64.523 62.300 -0.130 0.000 1.036 247 V CB -0.631 31.146 31.823 -0.077 0.000 0.654 247 V HN 0.570 nan 8.190 nan 0.000 0.451 248 T N -2.307 112.050 114.554 -0.329 0.000 3.148 248 T HA 0.005 4.294 4.350 -0.101 0.000 0.253 248 T C 1.298 175.888 174.700 -0.184 0.000 1.134 248 T CA 0.810 62.715 62.100 -0.326 0.000 1.051 248 T CB -0.090 68.393 68.868 -0.642 0.000 0.959 248 T HN 0.574 nan 8.240 nan 0.000 0.525 249 S N -0.356 115.263 115.700 -0.136 0.000 2.650 249 S HA 0.539 4.948 4.470 -0.101 0.000 0.240 249 S C 1.629 176.203 174.600 -0.043 0.000 1.007 249 S CA 0.029 58.184 58.200 -0.075 0.000 0.984 249 S CB -0.147 63.015 63.200 -0.062 0.000 0.910 249 S HN 1.022 nan 8.310 nan 0.000 0.509 250 G N 0.824 109.603 108.800 -0.034 0.000 2.143 250 G HA2 -0.236 3.664 3.960 -0.101 0.000 0.248 250 G HA3 -0.236 3.664 3.960 -0.101 0.000 0.248 250 G C -0.030 174.866 174.900 -0.006 0.000 0.991 250 G CA 0.092 45.185 45.100 -0.012 0.000 0.689 250 G HN 0.725 nan 8.290 nan 0.000 0.522 251 V N 1.537 121.457 119.914 0.010 0.000 2.385 251 V HA 0.305 4.364 4.120 -0.101 0.000 0.269 251 V C 1.010 177.152 176.094 0.080 0.000 1.043 251 V CA -0.390 61.928 62.300 0.030 0.000 0.906 251 V CB 1.263 33.107 31.823 0.035 0.000 0.995 251 V HN 0.337 nan 8.190 nan 0.000 0.467 252 K N 6.484 126.871 120.400 -0.021 0.000 2.219 252 K HA 0.306 4.565 4.320 -0.101 0.000 0.258 252 K C -2.248 174.214 176.600 -0.230 0.000 1.008 252 K CA -1.307 54.896 56.287 -0.140 0.000 0.928 252 K CB 0.445 32.767 32.500 -0.296 0.000 0.983 252 K HN 0.430 nan 8.250 nan 0.000 0.484 253 P HA -0.033 nan 4.420 nan 0.000 0.271 253 P C -0.096 177.012 177.300 -0.320 0.000 1.218 253 P CA 0.119 62.669 63.100 -0.917 0.000 0.780 253 P CB 0.919 31.891 31.700 -1.214 0.000 0.901 254 A N 3.275 125.968 122.820 -0.211 0.000 1.948 254 A HA -0.223 4.036 4.320 -0.101 0.000 0.220 254 A C 2.179 179.724 177.584 -0.065 0.000 1.177 254 A CA 2.459 54.446 52.037 -0.084 0.000 0.636 254 A CB -1.700 17.268 19.000 -0.053 0.000 0.815 254 A HN 0.676 nan 8.150 nan 0.000 0.449 255 S N -1.421 114.215 115.700 -0.107 0.000 2.474 255 S HA -0.127 4.282 4.470 -0.101 0.000 0.235 255 S C 1.648 176.221 174.600 -0.046 0.000 0.997 255 S CA 1.067 59.221 58.200 -0.076 0.000 0.949 255 S CB -0.721 62.426 63.200 -0.089 0.000 0.766 255 S HN 0.545 nan 8.310 nan 0.000 0.517 256 F N 3.381 123.227 119.950 -0.174 0.000 2.120 256 F HA -0.128 4.338 4.527 -0.101 0.000 0.300 256 F C 1.607 177.346 175.800 -0.102 0.000 1.095 256 F CA 1.811 59.724 58.000 -0.145 0.000 1.249 256 F CB -0.537 38.371 39.000 -0.153 0.000 0.995 256 F HN 0.140 nan 8.300 nan 0.000 0.480 257 D N 0.182 120.509 120.400 -0.121 0.000 2.378 257 D HA -0.084 4.496 4.640 -0.101 0.000 0.227 257 D C 1.658 177.845 176.300 -0.188 0.000 1.012 257 D CA 0.658 54.536 54.000 -0.203 0.000 0.905 257 D CB -0.160 40.605 40.800 -0.057 0.000 0.895 257 D HN 0.458 nan 8.370 nan 0.000 0.532 258 K N 0.114 120.417 120.400 -0.161 0.000 2.404 258 K HA 0.099 4.358 4.320 -0.101 0.000 0.194 258 K C 0.369 176.880 176.600 -0.149 0.000 1.023 258 K CA -0.056 56.156 56.287 -0.125 0.000 1.094 258 K CB 1.178 33.630 32.500 -0.080 0.000 0.841 258 K HN -0.075 nan 8.250 nan 0.000 0.523 259 V N 2.040 121.818 119.914 -0.228 0.000 2.485 259 V HA -0.027 4.032 4.120 -0.101 0.000 0.287 259 V C 1.246 177.229 176.094 -0.185 0.000 1.022 259 V CA 0.207 62.379 62.300 -0.214 0.000 1.067 259 V CB 0.875 32.523 31.823 -0.292 0.000 0.967 259 V HN 0.268 nan 8.190 nan 0.000 0.479 260 A N 5.985 128.730 122.820 -0.126 0.000 2.081 260 A HA 0.298 4.558 4.320 -0.101 0.000 0.214 260 A C 0.856 178.386 177.584 -0.089 0.000 1.158 260 A CA 0.444 52.424 52.037 -0.097 0.000 0.724 260 A CB -0.033 18.929 19.000 -0.065 0.000 0.826 260 A HN 0.706 nan 8.150 nan 0.000 0.463 261 I N 0.398 120.909 120.570 -0.099 0.000 2.304 261 I HA 0.210 4.319 4.170 -0.101 0.000 0.291 261 I C -1.866 174.185 176.117 -0.110 0.000 1.018 261 I CA -1.987 59.262 61.300 -0.084 0.000 1.260 261 I CB 1.807 39.766 38.000 -0.068 0.000 1.390 261 I HN -0.012 nan 8.210 nan 0.000 0.475 262 P HA -0.185 nan 4.420 nan 0.000 0.218 262 P C 1.376 178.633 177.300 -0.071 0.000 1.148 262 P CA 1.147 64.201 63.100 -0.077 0.000 0.822 262 P CB 0.316 31.993 31.700 -0.039 0.000 0.784 263 E N -0.426 119.734 120.200 -0.067 0.000 2.047 263 E HA -0.131 4.159 4.350 -0.101 0.000 0.191 263 E C 1.808 178.250 176.600 -0.264 0.000 0.987 263 E CA 1.032 57.386 56.400 -0.076 0.000 0.799 263 E CB -0.317 29.383 29.700 -0.001 0.000 0.752 263 E HN -0.070 nan 8.360 nan 0.000 0.449 264 V N 1.332 121.024 119.914 -0.369 0.000 2.343 264 V HA -0.258 3.801 4.120 -0.101 0.000 0.247 264 V C 2.450 178.392 176.094 -0.254 0.000 1.051 264 V CA 2.081 64.103 62.300 -0.464 0.000 1.036 264 V CB -0.490 31.102 31.823 -0.385 0.000 0.654 264 V HN 0.253 nan 8.190 nan 0.000 0.451 265 K N -0.120 120.167 120.400 -0.189 0.000 2.097 265 K HA -0.230 4.029 4.320 -0.101 0.000 0.206 265 K C 2.314 178.929 176.600 0.025 0.000 1.049 265 K CA 1.557 57.754 56.287 -0.150 0.000 0.933 265 K CB -0.149 32.183 32.500 -0.281 0.000 0.717 265 K HN 0.461 nan 8.250 nan 0.000 0.442 266 E N 1.092 121.302 120.200 0.016 0.000 2.051 266 E HA -0.193 4.097 4.350 -0.101 0.000 0.192 266 E C 1.972 178.683 176.600 0.187 0.000 0.991 266 E CA 1.299 57.773 56.400 0.123 0.000 0.799 266 E CB -0.137 29.642 29.700 0.132 0.000 0.748 266 E HN 0.379 nan 8.360 nan 0.000 0.449 267 I N 0.907 121.508 120.570 0.051 0.000 2.127 267 I HA -0.317 3.793 4.170 -0.101 0.000 0.241 267 I C 2.643 178.856 176.117 0.160 0.000 1.075 267 I CA 1.088 62.414 61.300 0.044 0.000 1.334 267 I CB -0.303 37.529 38.000 -0.280 0.000 1.040 267 I HN 0.112 nan 8.210 nan 0.000 0.405 268 I N 0.271 120.888 120.570 0.079 0.000 2.151 268 I HA -0.323 3.786 4.170 -0.101 0.000 0.243 268 I C 2.717 178.917 176.117 0.139 0.000 1.080 268 I CA 1.424 62.783 61.300 0.099 0.000 1.339 268 I CB -0.558 37.513 38.000 0.119 0.000 1.039 268 I HN 0.329 nan 8.210 nan 0.000 0.409 269 E N 1.351 121.689 120.200 0.231 0.000 2.097 269 E HA -0.223 4.067 4.350 -0.101 0.000 0.196 269 E C 2.172 178.814 176.600 0.069 0.000 1.000 269 E CA 1.750 58.207 56.400 0.096 0.000 0.804 269 E CB -0.270 29.567 29.700 0.229 0.000 0.740 269 E HN 0.535 nan 8.360 nan 0.000 0.454 270 G N -0.413 108.494 108.800 0.178 0.000 2.572 270 G HA2 -0.169 3.730 3.960 -0.101 0.000 0.216 270 G HA3 -0.169 3.730 3.960 -0.101 0.000 0.216 270 G C 1.737 176.763 174.900 0.211 0.000 1.133 270 G CA 0.675 45.827 45.100 0.087 0.000 0.791 270 G HN 0.336 nan 8.290 nan 0.000 0.538 271 C N 0.387 119.858 119.300 0.286 0.000 2.507 271 C HA 0.208 4.607 4.460 -0.101 0.000 0.280 271 C C 2.236 177.303 174.990 0.128 0.000 1.345 271 C CA 0.175 59.346 59.018 0.256 0.000 1.736 271 C CB -0.536 27.366 27.740 0.271 0.000 2.060 271 C HN 0.610 nan 8.230 nan 0.000 0.498 272 I N -1.286 119.283 120.570 -0.003 0.000 3.858 272 I HA 0.242 4.351 4.170 -0.101 0.000 0.325 272 I C 0.335 176.511 176.117 0.099 0.000 1.403 272 I CA -0.171 61.054 61.300 -0.126 0.000 1.169 272 I CB -0.412 37.356 38.000 -0.387 0.000 1.077 272 I HN 0.050 nan 8.210 nan 0.000 0.403 273 R N 2.114 122.682 120.500 0.113 0.000 2.640 273 R HA -0.047 4.232 4.340 -0.101 0.000 0.270 273 R C 1.102 177.494 176.300 0.153 0.000 1.024 273 R CA 0.350 56.504 56.100 0.090 0.000 1.085 273 R CB 0.645 30.975 30.300 0.050 0.000 0.963 273 R HN 0.563 nan 8.270 nan 0.000 0.426 274 Q N 2.096 121.949 119.800 0.088 0.000 2.050 274 Q HA -0.153 4.127 4.340 -0.101 0.000 0.202 274 Q C -0.316 175.701 176.000 0.028 0.000 0.980 274 Q CA 1.387 57.226 55.803 0.059 0.000 0.840 274 Q CB 0.215 28.964 28.738 0.018 0.000 0.898 274 Q HN 0.398 nan 8.270 nan 0.000 0.424 275 N N 1.592 120.307 118.700 0.025 0.000 2.401 275 N HA -0.014 4.666 4.740 -0.101 0.000 0.255 275 N C 0.294 175.821 175.510 0.029 0.000 1.110 275 N CA 0.169 53.228 53.050 0.015 0.000 0.949 275 N CB 1.261 39.752 38.487 0.006 0.000 1.110 275 N HN 0.334 nan 8.380 nan 0.000 0.490 276 K N 1.179 121.593 120.400 0.024 0.000 2.211 276 K HA -0.142 4.118 4.320 -0.101 0.000 0.204 276 K C -0.083 176.539 176.600 0.037 0.000 1.047 276 K CA 1.210 57.520 56.287 0.039 0.000 0.935 276 K CB 0.171 32.688 32.500 0.027 0.000 0.728 276 K HN 0.254 nan 8.250 nan 0.000 0.452 277 D N 1.531 121.943 120.400 0.021 0.000 2.348 277 D HA -0.077 4.502 4.640 -0.101 0.000 0.216 277 D C 1.033 177.339 176.300 0.011 0.000 0.970 277 D CA 0.857 54.866 54.000 0.015 0.000 0.889 277 D CB 0.169 40.972 40.800 0.006 0.000 0.912 277 D HN 0.534 nan 8.370 nan 0.000 0.524 278 E N 0.188 120.394 120.200 0.010 0.000 2.472 278 E HA 0.085 4.374 4.350 -0.101 0.000 0.196 278 E C 0.493 177.082 176.600 -0.019 0.000 1.033 278 E CA -0.149 56.246 56.400 -0.009 0.000 0.886 278 E CB 0.669 30.361 29.700 -0.014 0.000 0.944 278 E HN 0.154 nan 8.360 nan 0.000 0.492 279 R N 0.554 121.072 120.500 0.030 0.000 2.679 279 R HA 0.164 4.443 4.340 -0.101 0.000 0.269 279 R C -0.209 176.135 176.300 0.074 0.000 1.076 279 R CA -0.352 55.787 56.100 0.065 0.000 1.160 279 R CB 0.432 30.818 30.300 0.143 0.000 1.054 279 R HN 0.077 nan 8.270 nan 0.000 0.507 280 Y N 0.660 121.016 120.300 0.094 0.000 2.890 280 Y HA -0.164 4.318 4.550 -0.113 0.000 0.341 280 Y C 1.278 177.223 175.900 0.075 0.000 1.269 280 Y CA 0.486 58.642 58.100 0.094 0.000 1.517 280 Y CB 0.482 39.012 38.460 0.117 0.000 1.314 280 Y HN 0.608 nan 8.280 nan 0.000 0.622 281 S N 2.397 118.261 115.700 0.273 0.000 2.652 281 S HA 0.258 4.667 4.470 -0.101 0.000 0.270 281 S C 0.988 175.651 174.600 0.106 0.000 1.243 281 S CA -0.967 57.328 58.200 0.158 0.000 0.999 281 S CB 0.965 64.234 63.200 0.116 0.000 0.973 281 S HN 0.585 nan 8.310 nan 0.000 0.544 282 I N 0.640 121.239 120.570 0.048 0.000 2.226 282 I HA -0.119 3.990 4.170 -0.101 0.000 0.245 282 I C 2.499 178.581 176.117 -0.057 0.000 1.100 282 I CA 1.620 62.883 61.300 -0.062 0.000 1.374 282 I CB -1.326 36.637 38.000 -0.061 0.000 1.057 282 I HN 0.766 nan 8.210 nan 0.000 0.413 283 K N 1.714 122.119 120.400 0.007 0.000 2.032 283 K HA -0.215 4.044 4.320 -0.101 0.000 0.209 283 K C 1.603 178.228 176.600 0.042 0.000 1.048 283 K CA 1.840 58.138 56.287 0.018 0.000 0.927 283 K CB -0.371 32.153 32.500 0.040 0.000 0.712 283 K HN 0.178 nan 8.250 nan 0.000 0.441 284 D N -0.022 120.433 120.400 0.092 0.000 2.178 284 D HA -0.083 4.496 4.640 -0.101 0.000 0.202 284 D C 1.909 178.268 176.300 0.097 0.000 0.974 284 D CA 0.852 54.945 54.000 0.155 0.000 0.841 284 D CB -0.034 40.950 40.800 0.306 0.000 0.953 284 D HN 0.201 nan 8.370 nan 0.000 0.478 285 L N 0.053 121.258 121.223 -0.029 0.000 2.005 285 L HA -0.125 4.155 4.340 -0.101 0.000 0.207 285 L C 2.469 179.351 176.870 0.019 0.000 1.072 285 L CA 0.713 55.484 54.840 -0.115 0.000 0.744 285 L CB -0.364 41.517 42.059 -0.297 0.000 0.895 285 L HN 0.030 nan 8.230 nan 0.000 0.433 286 L N -0.088 121.079 121.223 -0.093 0.000 2.187 286 L HA -0.209 4.070 4.340 -0.101 0.000 0.213 286 L C 1.781 178.708 176.870 0.095 0.000 1.100 286 L CA 0.846 55.646 54.840 -0.067 0.000 0.765 286 L CB -0.443 41.561 42.059 -0.093 0.000 0.904 286 L HN 0.377 nan 8.230 nan 0.000 0.437 287 N N -2.171 116.598 118.700 0.115 0.000 2.336 287 N HA -0.053 4.627 4.740 -0.101 0.000 0.189 287 N C 0.567 176.181 175.510 0.172 0.000 1.113 287 N CA 0.198 53.323 53.050 0.124 0.000 0.858 287 N CB -0.125 38.414 38.487 0.087 0.000 0.970 287 N HN 0.278 nan 8.380 nan 0.000 0.471 288 H N 0.819 119.981 119.070 0.155 0.000 2.897 288 H HA 0.084 4.583 4.556 -0.095 0.000 0.347 288 H C 1.095 176.511 175.328 0.147 0.000 1.068 288 H CA 0.374 56.517 56.048 0.157 0.000 1.426 288 H CB 1.211 31.082 29.762 0.182 0.000 1.410 288 H HN 0.096 nan 8.280 nan 0.000 0.597 289 A N 5.467 128.309 122.820 0.036 0.000 1.958 289 A HA -0.271 3.988 4.320 -0.101 0.000 0.221 289 A C 2.219 179.917 177.584 0.190 0.000 1.178 289 A CA 1.641 53.734 52.037 0.095 0.000 0.642 289 A CB -0.936 18.070 19.000 0.011 0.000 0.816 289 A HN 0.787 nan 8.150 nan 0.000 0.453 290 F N -0.716 119.379 119.950 0.242 0.000 2.161 290 F HA -0.150 4.323 4.527 -0.090 0.000 0.300 290 F C 1.381 176.997 175.800 -0.307 0.000 1.089 290 F CA 1.571 59.485 58.000 -0.143 0.000 1.282 290 F CB -0.187 38.536 39.000 -0.462 0.000 1.010 290 F HN 0.204 nan 8.300 nan 0.000 0.485 291 F N -0.124 119.896 119.950 0.117 0.000 2.693 291 F HA 0.190 4.651 4.527 -0.110 0.000 0.303 291 F C 0.643 176.426 175.800 -0.028 0.000 1.097 291 F CA -0.235 57.762 58.000 -0.005 0.000 1.330 291 F CB -0.650 38.404 39.000 0.090 0.000 1.067 291 F HN -0.231 nan 8.300 nan 0.000 0.565 292 Q N 1.821 121.677 119.800 0.093 0.000 2.296 292 Q HA 0.133 4.412 4.340 -0.101 0.000 0.263 292 Q C 0.416 176.418 176.000 0.002 0.000 1.026 292 Q CA 0.214 56.051 55.803 0.057 0.000 0.912 292 Q CB 0.588 29.354 28.738 0.045 0.000 1.198 292 Q HN 0.287 nan 8.270 nan 0.000 0.407 293 E N 0.000 120.208 120.200 0.014 0.000 2.725 293 E HA 0.000 4.289 4.350 -0.101 0.000 0.291 293 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 293 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440