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 3ma8_1_A DATA FIRST_RESID 36 DATA SEQUENCE GMDKICSPLA DNDVTQRKTQ IICTIGPSCN NVESLIGLID KGMSVARLNF DATA SEQUENCE SHGDHESHFK TLQNIREAAK ARPHSTVGIM LDTKGPEIRT GMLEGGKPIE DATA SEQUENCE LKAGQXXKIT TDYSMLGNSE CISCSYSLLP KSVQIGSTVL IADGSLSTQV DATA SEQUENCE LEIGDDFIVC KVLNSVTIGE RKNMNLPGCK VHLPIIGDKD RHDIVDFALK DATA SEQUENCE YNLDFIALSF VQNGADVQLC RQIISENTQY SNGIPSSIKI ISKIENLEGV DATA SEQUENCE INFDSICSES DGIMVARGDL GMEIPPEKIF VAQKCMISKC NVAGKPVVTA DATA SEQUENCE TQMLESMIKS NRPTRAEMTD VANAVLDGSD CVMLSGETAN GAFPFDAVNV DATA SEQUENCE MSRVCAQAET CIDYPVLYHA IHSSVPKPVA VPEAIACSAV ESAHDVNAKL DATA SEQUENCE IITITETGNT ARLISKYRPS QTIIACTAKP EVARGLKIAR GVKTYVLNSI DATA SEQUENCE HHSEVVISNA LALAKEESLI ESGDFAIAVH GVXXXXXXXC NLMKIVRCP 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 36 G C 0.000 174.902 174.900 0.003 0.000 0.946 36 G CA 0.000 45.102 45.100 0.004 0.000 0.502 37 M N 0.469 120.071 119.600 0.003 0.000 2.325 37 M HA 0.077 4.570 4.480 0.022 0.000 0.265 37 M C 1.760 178.062 176.300 0.003 0.000 1.094 37 M CA 1.049 56.350 55.300 0.002 0.000 1.161 37 M CB -0.392 32.209 32.600 0.002 0.000 1.358 37 M HN 0.650 nan 8.290 nan 0.000 0.446 38 D N 0.290 120.693 120.400 0.006 0.000 2.350 38 D HA -0.104 4.549 4.640 0.022 0.000 0.216 38 D C 1.715 178.020 176.300 0.008 0.000 0.968 38 D CA 0.857 54.861 54.000 0.007 0.000 0.894 38 D CB 0.087 40.892 40.800 0.008 0.000 0.909 38 D HN 0.187 nan 8.370 nan 0.000 0.520 39 K N -0.563 119.842 120.400 0.008 0.000 2.362 39 K HA 0.015 4.349 4.320 0.022 0.000 0.200 39 K C 1.792 178.395 176.600 0.006 0.000 1.046 39 K CA 0.479 56.771 56.287 0.009 0.000 0.952 39 K CB 0.192 32.697 32.500 0.009 0.000 0.753 39 K HN 0.245 nan 8.250 nan 0.000 0.466 40 I N -0.642 119.930 120.570 0.004 0.000 2.429 40 I HA -0.240 3.943 4.170 0.022 0.000 0.247 40 I C 2.021 178.139 176.117 0.002 0.000 1.099 40 I CA 0.492 61.793 61.300 0.002 0.000 1.422 40 I CB -0.088 37.912 38.000 -0.001 0.000 1.112 40 I HN 0.180 nan 8.210 nan 0.000 0.430 41 C N 0.783 120.085 119.300 0.003 0.000 2.466 41 C HA 0.085 4.559 4.460 0.022 0.000 0.278 41 C C 1.866 176.859 174.990 0.005 0.000 1.288 41 C CA 0.279 59.298 59.018 0.003 0.000 1.722 41 C CB -1.516 26.226 27.740 0.003 0.000 2.017 41 C HN 0.523 nan 8.230 nan 0.000 0.488 42 S N 2.642 118.346 115.700 0.006 0.000 2.481 42 S HA 0.510 4.994 4.470 0.022 0.000 0.276 42 S C -2.042 172.563 174.600 0.009 0.000 1.247 42 S CA -0.731 57.473 58.200 0.008 0.000 1.053 42 S CB -0.453 62.754 63.200 0.010 0.000 0.925 42 S HN 0.280 nan 8.310 nan 0.000 0.491 43 P HA 0.234 nan 4.420 nan 0.000 0.272 43 P C -0.418 176.889 177.300 0.012 0.000 1.240 43 P CA -0.716 62.389 63.100 0.009 0.000 0.791 43 P CB 0.385 32.090 31.700 0.008 0.000 0.978 44 L N 1.502 122.733 121.223 0.013 0.000 2.418 44 L HA 0.348 4.701 4.340 0.022 0.000 0.274 44 L C 0.219 177.099 176.870 0.016 0.000 1.135 44 L CA -0.105 54.744 54.840 0.016 0.000 0.870 44 L CB -0.753 41.316 42.059 0.017 0.000 1.154 44 L HN 0.437 nan 8.230 nan 0.000 0.462 45 A N 3.844 126.675 122.820 0.018 0.000 2.406 45 A HA 0.185 4.518 4.320 0.022 0.000 0.243 45 A C 0.877 178.471 177.584 0.017 0.000 1.082 45 A CA -0.120 51.927 52.037 0.017 0.000 0.786 45 A CB 0.088 19.099 19.000 0.017 0.000 1.029 45 A HN 0.846 nan 8.150 nan 0.000 0.495 46 D N 0.571 120.980 120.400 0.015 0.000 2.264 46 D HA -0.103 4.550 4.640 0.022 0.000 0.208 46 D C 1.309 177.619 176.300 0.016 0.000 0.966 46 D CA 1.558 55.567 54.000 0.015 0.000 0.864 46 D CB -0.184 40.623 40.800 0.012 0.000 0.933 46 D HN 0.647 nan 8.370 nan 0.000 0.499 47 N N 0.672 119.382 118.700 0.016 0.000 2.142 47 N HA -0.108 4.645 4.740 0.022 0.000 0.186 47 N C 1.138 176.660 175.510 0.021 0.000 1.023 47 N CA 1.006 54.066 53.050 0.017 0.000 0.852 47 N CB -0.091 38.406 38.487 0.016 0.000 0.998 47 N HN 0.161 nan 8.380 nan 0.000 0.424 48 D N 0.062 120.477 120.400 0.025 0.000 2.097 48 D HA -0.083 4.571 4.640 0.022 0.000 0.197 48 D C 1.993 178.311 176.300 0.030 0.000 0.984 48 D CA 0.567 54.586 54.000 0.031 0.000 0.826 48 D CB -0.612 40.210 40.800 0.036 0.000 0.973 48 D HN 0.053 nan 8.370 nan 0.000 0.460 49 V N 0.957 120.887 119.914 0.027 0.000 2.427 49 V HA -0.201 3.932 4.120 0.022 0.000 0.248 49 V C 2.083 178.193 176.094 0.026 0.000 1.051 49 V CA 2.098 64.414 62.300 0.027 0.000 1.048 49 V CB -0.482 31.356 31.823 0.025 0.000 0.666 49 V HN 0.166 nan 8.190 nan 0.000 0.456 50 T N 0.052 114.620 114.554 0.023 0.000 2.821 50 T HA -0.142 4.221 4.350 0.022 0.000 0.267 50 T C 1.297 176.010 174.700 0.021 0.000 1.046 50 T CA 1.390 63.503 62.100 0.022 0.000 1.139 50 T CB -0.208 68.671 68.868 0.018 0.000 0.871 50 T HN 0.617 nan 8.240 nan 0.000 0.454 51 Q N 1.121 120.934 119.800 0.021 0.000 2.399 51 Q HA 0.241 4.594 4.340 0.022 0.000 0.307 51 Q C 0.191 176.204 176.000 0.022 0.000 0.933 51 Q CA -0.296 55.517 55.803 0.017 0.000 0.995 51 Q CB 0.327 29.074 28.738 0.014 0.000 1.191 51 Q HN 0.285 nan 8.270 nan 0.000 0.426 52 R N 1.069 121.585 120.500 0.026 0.000 2.491 52 R HA 0.041 4.394 4.340 0.022 0.000 0.283 52 R C 0.448 176.766 176.300 0.029 0.000 1.072 52 R CA 0.373 56.492 56.100 0.031 0.000 1.048 52 R CB 0.599 30.917 30.300 0.030 0.000 0.983 52 R HN 0.176 nan 8.270 nan 0.000 0.450 53 K N 0.954 121.378 120.400 0.040 0.000 2.244 53 K HA 0.074 4.407 4.320 0.022 0.000 0.200 53 K C 0.140 176.760 176.600 0.033 0.000 1.052 53 K CA 0.582 56.892 56.287 0.039 0.000 0.980 53 K CB 0.422 32.960 32.500 0.063 0.000 0.838 53 K HN 0.541 nan 8.250 nan 0.000 0.481 54 T N 3.023 117.597 114.554 0.033 0.000 2.870 54 T HA 0.076 4.439 4.350 0.022 0.000 0.300 54 T C -0.011 174.695 174.700 0.010 0.000 0.989 54 T CA -0.178 61.934 62.100 0.020 0.000 1.139 54 T CB 0.873 69.752 68.868 0.018 0.000 0.920 54 T HN -0.001 nan 8.240 nan 0.000 0.537 55 Q N 2.305 122.103 119.800 -0.003 0.000 2.259 55 Q HA 0.435 4.788 4.340 0.022 0.000 0.249 55 Q C -0.208 175.780 176.000 -0.020 0.000 0.914 55 Q CA -0.233 55.563 55.803 -0.012 0.000 0.904 55 Q CB 1.678 30.399 28.738 -0.028 0.000 1.213 55 Q HN 0.625 nan 8.270 nan 0.000 0.428 56 I N 3.372 123.934 120.570 -0.014 0.000 2.355 56 I HA 0.323 4.506 4.170 0.022 0.000 0.288 56 I C -0.101 176.002 176.117 -0.024 0.000 0.999 56 I CA -0.526 60.766 61.300 -0.014 0.000 1.163 56 I CB 1.006 39.008 38.000 0.003 0.000 1.316 56 I HN 0.360 nan 8.210 nan 0.000 0.454 57 I N 6.015 126.562 120.570 -0.039 0.000 2.291 57 I HA 0.230 4.413 4.170 0.022 0.000 0.290 57 I C -0.317 175.785 176.117 -0.025 0.000 1.050 57 I CA -0.288 60.984 61.300 -0.047 0.000 1.245 57 I CB 0.670 38.623 38.000 -0.079 0.000 1.405 57 I HN 0.534 nan 8.210 nan 0.000 0.478 58 C N 4.451 123.743 119.300 -0.013 0.000 2.330 58 C HA 0.366 4.839 4.460 0.022 0.000 0.344 58 C C 0.935 175.922 174.990 -0.004 0.000 1.273 58 C CA -0.488 58.523 59.018 -0.010 0.000 1.879 58 C CB 0.561 28.295 27.740 -0.011 0.000 2.376 58 C HN 0.646 nan 8.230 nan 0.000 0.534 59 T N 3.156 117.707 114.554 -0.005 0.000 2.832 59 T HA 0.352 4.715 4.350 0.022 0.000 0.296 59 T C 0.367 175.070 174.700 0.005 0.000 0.968 59 T CA -0.093 62.011 62.100 0.007 0.000 1.107 59 T CB 0.362 69.236 68.868 0.010 0.000 0.916 59 T HN 0.472 nan 8.240 nan 0.000 0.517 60 I N 2.285 122.868 120.570 0.022 0.000 2.396 60 I HA 0.809 4.993 4.170 0.022 0.000 0.292 60 I C 0.980 177.112 176.117 0.024 0.000 0.999 60 I CA -0.555 60.757 61.300 0.019 0.000 1.310 60 I CB 0.678 38.702 38.000 0.040 0.000 1.404 60 I HN 1.020 nan 8.210 nan 0.000 0.496 61 G N 4.038 112.837 108.800 -0.001 0.000 2.682 61 G HA2 0.562 4.535 3.960 0.022 0.000 0.303 61 G HA3 0.562 4.535 3.960 0.022 0.000 0.303 61 G C -2.579 172.305 174.900 -0.026 0.000 1.341 61 G CA -0.588 44.509 45.100 -0.005 0.000 0.784 61 G HN 0.374 nan 8.290 nan 0.000 0.497 62 P HA -0.068 nan 4.420 nan 0.000 0.217 62 P C 1.889 179.162 177.300 -0.044 0.000 1.148 62 P CA 1.846 64.922 63.100 -0.040 0.000 0.828 62 P CB 0.192 31.866 31.700 -0.043 0.000 0.783 63 S N -1.350 114.316 115.700 -0.057 0.000 2.453 63 S HA -0.071 4.412 4.470 0.022 0.000 0.231 63 S C 1.368 175.910 174.600 -0.097 0.000 1.005 63 S CA 1.265 59.417 58.200 -0.081 0.000 0.949 63 S CB -0.766 62.371 63.200 -0.105 0.000 0.774 63 S HN 0.388 nan 8.310 nan 0.000 0.510 64 C N 0.051 119.302 119.300 -0.082 0.000 3.254 64 C HA 0.519 4.992 4.460 0.022 0.000 0.264 64 C C 0.937 175.910 174.990 -0.029 0.000 2.396 64 C CA -1.162 57.810 59.018 -0.076 0.000 1.468 64 C CB -1.313 26.338 27.740 -0.148 0.000 2.871 64 C HN 0.239 nan 8.230 nan 0.000 0.480 65 N N 2.825 121.514 118.700 -0.019 0.000 2.333 65 N HA -0.033 4.721 4.740 0.022 0.000 0.178 65 N C 0.630 176.136 175.510 -0.006 0.000 1.018 65 N CA 0.985 54.028 53.050 -0.013 0.000 0.882 65 N CB 0.041 38.514 38.487 -0.022 0.000 0.984 65 N HN 0.950 nan 8.380 nan 0.000 0.434 66 N N -0.967 117.735 118.700 0.002 0.000 2.317 66 N HA 0.013 4.766 4.740 0.022 0.000 0.245 66 N C 1.272 176.793 175.510 0.017 0.000 1.294 66 N CA -0.392 52.661 53.050 0.006 0.000 0.924 66 N CB 0.511 39.005 38.487 0.012 0.000 1.186 66 N HN -0.292 nan 8.380 nan 0.000 0.495 67 V N -0.357 119.564 119.914 0.011 0.000 2.358 67 V HA -0.166 3.967 4.120 0.022 0.000 0.246 67 V C 2.352 178.468 176.094 0.037 0.000 1.047 67 V CA 1.853 64.162 62.300 0.015 0.000 1.035 67 V CB -1.141 30.683 31.823 0.002 0.000 0.658 67 V HN 0.838 nan 8.190 nan 0.000 0.452 68 E N 0.123 120.347 120.200 0.041 0.000 2.153 68 E HA -0.185 4.178 4.350 0.022 0.000 0.194 68 E C 2.322 178.986 176.600 0.106 0.000 0.988 68 E CA 1.467 57.898 56.400 0.052 0.000 0.811 68 E CB -0.003 29.718 29.700 0.034 0.000 0.746 68 E HN 0.599 nan 8.360 nan 0.000 0.466 69 S N 0.519 116.305 115.700 0.144 0.000 2.371 69 S HA -0.072 4.411 4.470 0.022 0.000 0.224 69 S C 1.938 176.664 174.600 0.211 0.000 1.029 69 S CA 0.605 58.962 58.200 0.263 0.000 0.978 69 S CB -0.117 63.181 63.200 0.163 0.000 0.833 69 S HN 0.253 nan 8.310 nan 0.000 0.466 70 L N 1.041 122.328 121.223 0.107 0.000 2.083 70 L HA -0.064 4.290 4.340 0.022 0.000 0.209 70 L C 2.126 179.053 176.870 0.095 0.000 1.083 70 L CA 1.017 55.904 54.840 0.078 0.000 0.752 70 L CB -0.541 41.545 42.059 0.045 0.000 0.899 70 L HN 0.299 nan 8.230 nan 0.000 0.433 71 I N -0.321 120.304 120.570 0.093 0.000 2.286 71 I HA -0.200 3.983 4.170 0.022 0.000 0.248 71 I C 2.602 178.785 176.117 0.110 0.000 1.115 71 I CA 1.335 62.685 61.300 0.082 0.000 1.392 71 I CB -0.785 37.248 38.000 0.056 0.000 1.065 71 I HN 0.277 nan 8.210 nan 0.000 0.418 72 G N 1.063 109.967 108.800 0.174 0.000 2.418 72 G HA2 -0.191 3.782 3.960 0.022 0.000 0.217 72 G HA3 -0.191 3.782 3.960 0.022 0.000 0.217 72 G C 1.709 176.802 174.900 0.322 0.000 1.158 72 G CA 0.472 45.717 45.100 0.242 0.000 0.771 72 G HN 0.264 nan 8.290 nan 0.000 0.545 73 L N -0.001 121.384 121.223 0.269 0.000 2.056 73 L HA 0.017 4.370 4.340 0.022 0.000 0.207 73 L C 2.842 179.778 176.870 0.111 0.000 1.078 73 L CA 0.612 55.543 54.840 0.152 0.000 0.749 73 L CB -0.319 41.775 42.059 0.059 0.000 0.901 73 L HN 0.201 nan 8.230 nan 0.000 0.433 74 I N -0.170 120.459 120.570 0.098 0.000 2.226 74 I HA -0.284 3.899 4.170 0.022 0.000 0.245 74 I C 2.021 178.184 176.117 0.077 0.000 1.100 74 I CA 1.156 62.503 61.300 0.077 0.000 1.374 74 I CB -0.364 37.678 38.000 0.069 0.000 1.057 74 I HN 0.257 nan 8.210 nan 0.000 0.413 75 D N 0.674 121.124 120.400 0.084 0.000 2.144 75 D HA -0.131 4.522 4.640 0.022 0.000 0.199 75 D C 2.340 178.686 176.300 0.076 0.000 0.984 75 D CA 0.903 54.945 54.000 0.070 0.000 0.834 75 D CB -0.134 40.699 40.800 0.055 0.000 0.955 75 D HN 0.081 nan 8.370 nan 0.000 0.465 76 K N -0.825 119.640 120.400 0.107 0.000 2.288 76 K HA 0.204 4.537 4.320 0.022 0.000 0.201 76 K C 1.438 178.084 176.600 0.076 0.000 1.048 76 K CA 0.687 57.038 56.287 0.107 0.000 0.956 76 K CB 0.015 32.612 32.500 0.162 0.000 0.746 76 K HN 0.419 nan 8.250 nan 0.000 0.461 77 G N 0.709 109.550 108.800 0.068 0.000 2.330 77 G HA2 -0.139 3.834 3.960 0.022 0.000 0.125 77 G HA3 -0.139 3.834 3.960 0.022 0.000 0.125 77 G C -0.205 174.721 174.900 0.043 0.000 1.060 77 G CA -0.120 45.011 45.100 0.051 0.000 0.743 77 G HN 0.333 nan 8.290 nan 0.000 0.480 78 M N 0.766 120.394 119.600 0.047 0.000 2.217 78 M HA 0.563 5.056 4.480 0.022 0.000 0.354 78 M C 1.171 177.493 176.300 0.037 0.000 1.225 78 M CA 0.385 55.707 55.300 0.037 0.000 1.137 78 M CB 0.947 33.570 32.600 0.039 0.000 1.576 78 M HN 0.055 nan 8.290 nan 0.000 0.461 79 S N 2.814 118.529 115.700 0.026 0.000 2.510 79 S HA 0.241 4.724 4.470 0.022 0.000 0.230 79 S C -0.105 174.521 174.600 0.043 0.000 1.066 79 S CA -0.191 58.026 58.200 0.029 0.000 0.941 79 S CB 0.623 63.828 63.200 0.009 0.000 0.829 79 S HN 0.624 nan 8.310 nan 0.000 0.530 80 V N 1.523 121.448 119.914 0.019 0.000 2.709 80 V HA 0.751 4.885 4.120 0.022 0.000 0.308 80 V C -0.725 175.389 176.094 0.034 0.000 1.062 80 V CA -1.169 61.154 62.300 0.038 0.000 0.901 80 V CB 1.531 33.316 31.823 -0.063 0.000 1.003 80 V HN 0.351 nan 8.190 nan 0.000 0.425 81 A N 4.478 127.340 122.820 0.069 0.000 2.289 81 A HA 0.756 5.090 4.320 0.022 0.000 0.298 81 A C -0.035 177.590 177.584 0.068 0.000 1.208 81 A CA -0.421 51.652 52.037 0.060 0.000 0.845 81 A CB 0.377 19.418 19.000 0.068 0.000 1.125 81 A HN 0.862 nan 8.150 nan 0.000 0.517 82 R N 2.917 123.444 120.500 0.045 0.000 2.338 82 R HA 0.607 4.960 4.340 0.022 0.000 0.317 82 R C -1.599 174.733 176.300 0.054 0.000 0.968 82 R CA -0.465 55.661 56.100 0.043 0.000 0.849 82 R CB 0.628 30.936 30.300 0.014 0.000 1.128 82 R HN 0.694 nan 8.270 nan 0.000 0.448 83 L N 4.375 125.636 121.223 0.064 0.000 2.295 83 L HA 0.320 4.673 4.340 0.022 0.000 0.281 83 L C -0.278 176.617 176.870 0.041 0.000 1.018 83 L CA -0.851 54.018 54.840 0.049 0.000 0.841 83 L CB 1.388 43.502 42.059 0.093 0.000 1.218 83 L HN 0.591 nan 8.230 nan 0.000 0.424 84 N N 2.661 121.370 118.700 0.016 0.000 2.415 84 N HA 0.115 4.868 4.740 0.022 0.000 0.246 84 N C 0.152 175.652 175.510 -0.017 0.000 1.078 84 N CA -0.062 53.002 53.050 0.022 0.000 0.942 84 N CB 0.528 39.025 38.487 0.017 0.000 1.140 84 N HN 0.321 nan 8.380 nan 0.000 0.501 85 F N 1.775 121.576 119.950 -0.248 0.000 2.731 85 F HA 0.174 4.718 4.527 0.028 0.000 0.304 85 F C 2.336 178.080 175.800 -0.095 0.000 1.133 85 F CA 0.170 58.050 58.000 -0.200 0.000 1.380 85 F CB -0.582 38.245 39.000 -0.289 0.000 1.079 85 F HN 0.609 nan 8.300 nan 0.000 0.550 86 S N -1.108 114.556 115.700 -0.059 0.000 2.399 86 S HA -0.099 4.385 4.470 0.022 0.000 0.231 86 S C 1.031 175.437 174.600 -0.324 0.000 1.022 86 S CA 1.292 59.348 58.200 -0.239 0.000 0.983 86 S CB -0.433 62.511 63.200 -0.425 0.000 0.803 86 S HN 0.235 nan 8.310 nan 0.000 0.480 87 H N -1.173 117.923 119.070 0.044 0.000 2.812 87 H HA 0.601 5.169 4.556 0.019 0.000 0.355 87 H C 0.830 176.141 175.328 -0.028 0.000 1.207 87 H CA -0.390 55.662 56.048 0.007 0.000 1.217 87 H CB 0.549 30.304 29.762 -0.012 0.000 1.874 87 H HN 0.583 nan 8.280 nan 0.000 0.581 88 G N 0.657 109.469 108.800 0.020 0.000 2.829 88 G HA2 -0.127 3.846 3.960 0.022 0.000 0.628 88 G HA3 -0.127 3.846 3.960 0.022 0.000 0.628 88 G C -0.832 173.948 174.900 -0.200 0.000 1.412 88 G CA 0.031 44.978 45.100 -0.255 0.000 0.864 88 G HN 0.935 nan 8.290 nan 0.000 0.544 89 D N -2.816 117.432 120.400 -0.254 0.000 2.553 89 D HA 0.596 5.249 4.640 0.022 0.000 0.249 89 D C 1.178 177.494 176.300 0.026 0.000 1.062 89 D CA -0.443 53.553 54.000 -0.006 0.000 1.085 89 D CB 0.514 41.353 40.800 0.065 0.000 1.350 89 D HN 0.479 nan 8.370 nan 0.000 0.575 90 H N -0.925 118.218 119.070 0.122 0.000 2.352 90 H HA -0.114 4.452 4.556 0.018 0.000 0.299 90 H C 2.078 177.608 175.328 0.337 0.000 1.097 90 H CA 1.944 58.173 56.048 0.301 0.000 1.311 90 H CB 0.096 30.107 29.762 0.415 0.000 1.377 90 H HN 0.744 nan 8.280 nan 0.000 0.504 91 E N 1.273 121.670 120.200 0.330 0.000 2.106 91 E HA -0.164 4.199 4.350 0.022 0.000 0.192 91 E C 2.307 179.014 176.600 0.180 0.000 0.984 91 E CA 1.357 57.918 56.400 0.267 0.000 0.806 91 E CB -0.652 29.151 29.700 0.171 0.000 0.750 91 E HN 0.622 nan 8.360 nan 0.000 0.458 92 S N -0.113 115.595 115.700 0.013 0.000 2.371 92 S HA -0.188 4.295 4.470 0.022 0.000 0.224 92 S C 2.029 176.542 174.600 -0.145 0.000 1.029 92 S CA 1.196 59.317 58.200 -0.131 0.000 0.978 92 S CB -0.472 62.548 63.200 -0.301 0.000 0.833 92 S HN 0.698 nan 8.310 nan 0.000 0.466 93 H N -0.017 119.017 119.070 -0.060 0.000 2.428 93 H HA 0.121 4.695 4.556 0.030 0.000 0.296 93 H C 1.835 177.334 175.328 0.284 0.000 1.062 93 H CA 1.169 57.182 56.048 -0.059 0.000 1.350 93 H CB -0.581 28.863 29.762 -0.530 0.000 1.403 93 H HN 0.553 nan 8.280 nan 0.000 0.533 94 F N 2.423 122.588 119.950 0.360 0.000 2.186 94 F HA -0.115 4.420 4.527 0.014 0.000 0.299 94 F C 2.354 178.161 175.800 0.011 0.000 1.090 94 F CA 1.285 59.373 58.000 0.147 0.000 1.307 94 F CB 0.039 39.074 39.000 0.058 0.000 1.019 94 F HN -0.093 nan 8.300 nan 0.000 0.489 95 K N 0.097 120.450 120.400 -0.078 0.000 2.097 95 K HA -0.093 4.240 4.320 0.022 0.000 0.205 95 K C 1.905 178.413 176.600 -0.153 0.000 1.050 95 K CA 2.091 58.264 56.287 -0.191 0.000 0.938 95 K CB -0.828 31.637 32.500 -0.059 0.000 0.718 95 K HN 0.261 nan 8.250 nan 0.000 0.442 96 T N 1.233 115.758 114.554 -0.049 0.000 2.821 96 T HA -0.117 4.246 4.350 0.022 0.000 0.267 96 T C 1.564 176.251 174.700 -0.022 0.000 1.046 96 T CA 1.204 63.298 62.100 -0.010 0.000 1.139 96 T CB -0.254 68.651 68.868 0.062 0.000 0.871 96 T HN 0.128 nan 8.240 nan 0.000 0.454 97 L N 1.209 122.418 121.223 -0.023 0.000 2.046 97 L HA -0.093 4.261 4.340 0.022 0.000 0.208 97 L C 2.463 179.222 176.870 -0.186 0.000 1.077 97 L CA 1.755 56.556 54.840 -0.065 0.000 0.747 97 L CB -0.629 41.384 42.059 -0.078 0.000 0.896 97 L HN 0.240 nan 8.230 nan 0.000 0.432 98 Q N -0.904 118.687 119.800 -0.348 0.000 2.119 98 Q HA -0.172 4.181 4.340 0.022 0.000 0.201 98 Q C 1.892 177.794 176.000 -0.163 0.000 0.972 98 Q CA 1.475 57.090 55.803 -0.315 0.000 0.847 98 Q CB -0.179 28.291 28.738 -0.446 0.000 0.903 98 Q HN 0.573 nan 8.270 nan 0.000 0.433 99 N N 0.682 119.307 118.700 -0.126 0.000 2.142 99 N HA -0.099 4.654 4.740 0.022 0.000 0.186 99 N C 1.779 177.267 175.510 -0.035 0.000 1.023 99 N CA 1.015 54.026 53.050 -0.065 0.000 0.852 99 N CB -0.154 38.305 38.487 -0.045 0.000 0.998 99 N HN 0.238 nan 8.380 nan 0.000 0.424 100 I N 1.085 121.638 120.570 -0.028 0.000 2.142 100 I HA -0.237 3.946 4.170 0.022 0.000 0.240 100 I C 2.288 178.401 176.117 -0.006 0.000 1.078 100 I CA 1.192 62.491 61.300 -0.001 0.000 1.343 100 I CB -0.120 37.891 38.000 0.018 0.000 1.046 100 I HN 0.032 nan 8.210 nan 0.000 0.405 101 R N 0.230 120.714 120.500 -0.026 0.000 2.115 101 R HA -0.182 4.171 4.340 0.022 0.000 0.230 101 R C 2.206 178.493 176.300 -0.021 0.000 1.111 101 R CA 1.177 57.263 56.100 -0.023 0.000 0.976 101 R CB -0.241 30.035 30.300 -0.040 0.000 0.870 101 R HN 0.414 nan 8.270 nan 0.000 0.445 102 E N 0.422 120.603 120.200 -0.031 0.000 2.106 102 E HA -0.137 4.226 4.350 0.022 0.000 0.192 102 E C 1.790 178.387 176.600 -0.006 0.000 0.984 102 E CA 0.957 57.343 56.400 -0.022 0.000 0.806 102 E CB 0.040 29.721 29.700 -0.031 0.000 0.750 102 E HN 0.379 nan 8.360 nan 0.000 0.458 103 A N 0.939 123.760 122.820 0.001 0.000 2.015 103 A HA -0.016 4.318 4.320 0.022 0.000 0.219 103 A C 2.291 179.888 177.584 0.021 0.000 1.163 103 A CA 1.387 53.434 52.037 0.016 0.000 0.646 103 A CB -0.464 18.551 19.000 0.026 0.000 0.806 103 A HN 0.380 nan 8.150 nan 0.000 0.448 104 A N -0.076 122.754 122.820 0.015 0.000 1.873 104 A HA -0.113 4.221 4.320 0.022 0.000 0.215 104 A C 2.040 179.629 177.584 0.009 0.000 1.186 104 A CA 2.040 54.088 52.037 0.018 0.000 0.616 104 A CB -0.349 18.660 19.000 0.015 0.000 0.823 104 A HN 0.369 nan 8.150 nan 0.000 0.442 105 K N 0.082 120.483 120.400 0.002 0.000 2.148 105 K HA 0.112 4.445 4.320 0.022 0.000 0.204 105 K C 2.002 178.601 176.600 -0.002 0.000 1.050 105 K CA 1.168 57.452 56.287 -0.005 0.000 0.942 105 K CB -0.459 32.037 32.500 -0.007 0.000 0.724 105 K HN 0.430 nan 8.250 nan 0.000 0.446 106 A N 0.379 123.204 122.820 0.008 0.000 2.015 106 A HA -0.039 4.294 4.320 0.022 0.000 0.219 106 A C 0.705 178.307 177.584 0.030 0.000 1.163 106 A CA 1.021 53.069 52.037 0.017 0.000 0.646 106 A CB 0.060 19.072 19.000 0.019 0.000 0.806 106 A HN -0.002 nan 8.150 nan 0.000 0.448 107 R N -0.316 120.204 120.500 0.034 0.000 2.477 107 R HA 0.230 4.583 4.340 0.022 0.000 0.285 107 R C -2.391 173.929 176.300 0.032 0.000 1.415 107 R CA -1.874 54.260 56.100 0.057 0.000 1.446 107 R CB 0.643 30.983 30.300 0.068 0.000 1.110 107 R HN 0.325 nan 8.270 nan 0.000 0.590 108 P HA -0.103 nan 4.420 nan 0.000 0.221 108 P C 0.709 177.932 177.300 -0.128 0.000 1.150 108 P CA 0.993 64.025 63.100 -0.114 0.000 0.800 108 P CB 0.260 31.828 31.700 -0.220 0.000 0.787 109 H N 0.166 119.265 119.070 0.048 0.000 2.524 109 H HA 0.069 4.638 4.556 0.022 0.000 0.282 109 H C 1.156 176.524 175.328 0.066 0.000 1.016 109 H CA 0.815 56.902 56.048 0.065 0.000 1.270 109 H CB -0.012 29.786 29.762 0.060 0.000 1.394 109 H HN 0.275 nan 8.280 nan 0.000 0.568 110 S N 0.406 116.192 115.700 0.144 0.000 2.690 110 S HA 0.468 4.951 4.470 0.022 0.000 0.291 110 S C 0.088 174.730 174.600 0.070 0.000 1.138 110 S CA -0.736 57.523 58.200 0.099 0.000 1.013 110 S CB 2.646 65.898 63.200 0.087 0.000 1.053 110 S HN 0.030 nan 8.310 nan 0.000 0.539 111 T N 1.295 115.886 114.554 0.062 0.000 2.841 111 T HA 0.564 4.927 4.350 0.022 0.000 0.285 111 T C -1.059 173.679 174.700 0.064 0.000 0.991 111 T CA -0.568 61.566 62.100 0.056 0.000 0.966 111 T CB 1.321 70.220 68.868 0.053 0.000 0.962 111 T HN 0.569 nan 8.240 nan 0.000 0.438 112 V N 2.745 122.698 119.914 0.065 0.000 2.378 112 V HA 0.682 4.815 4.120 0.022 0.000 0.288 112 V C 0.874 177.031 176.094 0.105 0.000 1.016 112 V CA -0.819 61.528 62.300 0.078 0.000 0.840 112 V CB 1.569 33.431 31.823 0.064 0.000 0.994 112 V HN 1.041 nan 8.190 nan 0.000 0.431 113 G N 4.503 113.402 108.800 0.164 0.000 2.572 113 G HA2 0.658 4.632 3.960 0.022 0.000 0.261 113 G HA3 0.658 4.632 3.960 0.022 0.000 0.261 113 G C -0.626 174.419 174.900 0.242 0.000 1.197 113 G CA -0.402 44.866 45.100 0.280 0.000 0.870 113 G HN 0.629 nan 8.290 nan 0.000 0.548 114 I N 0.951 121.678 120.570 0.261 0.000 2.478 114 I HA 0.301 4.484 4.170 0.022 0.000 0.287 114 I C -0.243 176.041 176.117 0.280 0.000 1.042 114 I CA -0.405 61.020 61.300 0.207 0.000 1.067 114 I CB 2.108 40.184 38.000 0.128 0.000 1.233 114 I HN 0.357 nan 8.210 nan 0.000 0.431 115 M N 6.753 126.498 119.600 0.242 0.000 2.436 115 M HA 0.490 4.983 4.480 0.022 0.000 0.331 115 M C -1.832 174.531 176.300 0.104 0.000 1.135 115 M CA -0.800 54.633 55.300 0.222 0.000 0.987 115 M CB 2.192 34.874 32.600 0.137 0.000 1.687 115 M HN 0.419 nan 8.290 nan 0.000 0.445 116 L N 4.848 126.099 121.223 0.046 0.000 2.276 116 L HA 0.440 4.793 4.340 0.022 0.000 0.286 116 L C -1.351 175.468 176.870 -0.085 0.000 1.024 116 L CA 0.143 54.927 54.840 -0.095 0.000 0.826 116 L CB 1.002 42.940 42.059 -0.201 0.000 1.211 116 L HN 0.719 nan 8.230 nan 0.000 0.422 117 D N 3.624 123.990 120.400 -0.055 0.000 2.373 117 D HA 0.209 4.862 4.640 0.022 0.000 0.227 117 D C 0.106 176.385 176.300 -0.034 0.000 1.091 117 D CA 0.006 53.989 54.000 -0.028 0.000 0.840 117 D CB 1.404 42.205 40.800 0.000 0.000 1.060 117 D HN 0.643 nan 8.370 nan 0.000 0.502 118 T N 0.202 114.725 114.554 -0.051 0.000 2.813 118 T HA 0.360 4.723 4.350 0.022 0.000 0.297 118 T C 1.430 176.131 174.700 0.001 0.000 1.036 118 T CA -0.072 62.005 62.100 -0.038 0.000 1.044 118 T CB 1.349 70.192 68.868 -0.043 0.000 0.993 118 T HN 0.339 nan 8.240 nan 0.000 0.535 119 K N 0.934 121.344 120.400 0.017 0.000 2.062 119 K HA 0.407 4.740 4.320 0.022 0.000 0.205 119 K C 1.667 178.260 176.600 -0.013 0.000 1.051 119 K CA 1.282 57.567 56.287 -0.003 0.000 0.941 119 K CB -1.631 30.874 32.500 0.009 0.000 0.719 119 K HN 1.960 nan 8.250 nan 0.000 0.440 120 G N -0.225 108.571 108.800 -0.006 0.000 2.693 120 G HA2 -0.095 3.878 3.960 0.022 0.000 0.226 120 G HA3 -0.095 3.878 3.960 0.022 0.000 0.226 120 G C -2.707 172.154 174.900 -0.064 0.000 1.354 120 G CA -0.238 44.855 45.100 -0.013 0.000 0.873 120 G HN 0.550 nan 8.290 nan 0.000 0.562 121 P HA 0.507 nan 4.420 nan 0.000 0.275 121 P C -0.344 176.762 177.300 -0.323 0.000 1.228 121 P CA 0.186 63.158 63.100 -0.214 0.000 0.786 121 P CB 1.385 32.924 31.700 -0.269 0.000 0.927 122 E N 1.249 121.290 120.200 -0.264 0.000 2.366 122 E HA 0.557 4.920 4.350 0.022 0.000 0.278 122 E C -1.298 175.178 176.600 -0.207 0.000 0.923 122 E CA -0.658 55.599 56.400 -0.238 0.000 0.761 122 E CB 1.585 31.207 29.700 -0.130 0.000 1.231 122 E HN 0.304 nan 8.360 nan 0.000 0.443 123 I N 3.599 124.059 120.570 -0.183 0.000 2.410 123 I HA 0.483 4.666 4.170 0.022 0.000 0.286 123 I C -0.367 175.732 176.117 -0.030 0.000 1.009 123 I CA -0.612 60.624 61.300 -0.108 0.000 1.111 123 I CB 1.381 39.298 38.000 -0.138 0.000 1.262 123 I HN 0.289 nan 8.210 nan 0.000 0.443 124 R N 3.002 123.510 120.500 0.013 0.000 2.807 124 R HA 0.589 4.942 4.340 0.022 0.000 0.276 124 R C -0.238 176.151 176.300 0.148 0.000 0.979 124 R CA -0.844 55.297 56.100 0.069 0.000 0.928 124 R CB 2.386 32.732 30.300 0.077 0.000 1.191 124 R HN 0.638 nan 8.270 nan 0.000 0.471 125 T N -1.269 113.376 114.554 0.152 0.000 2.754 125 T HA 0.389 4.752 4.350 0.022 0.000 0.286 125 T C 0.834 175.681 174.700 0.245 0.000 0.997 125 T CA -0.566 61.641 62.100 0.177 0.000 0.982 125 T CB 1.041 69.969 68.868 0.100 0.000 1.027 125 T HN 0.622 nan 8.240 nan 0.000 0.529 126 G N 0.090 108.964 108.800 0.124 0.000 2.537 126 G HA2 0.547 4.520 3.960 0.022 0.000 0.297 126 G HA3 0.547 4.520 3.960 0.022 0.000 0.297 126 G C -0.050 174.766 174.900 -0.140 0.000 1.310 126 G CA -1.127 43.870 45.100 -0.171 0.000 1.027 126 G HN 0.648 nan 8.290 nan 0.000 0.505 127 M N -0.552 118.910 119.600 -0.231 0.000 2.163 127 M HA 0.375 4.868 4.480 0.022 0.000 0.305 127 M C 0.276 176.520 176.300 -0.093 0.000 1.166 127 M CA -0.196 55.028 55.300 -0.127 0.000 1.132 127 M CB 0.983 33.505 32.600 -0.131 0.000 1.413 127 M HN 0.292 nan 8.290 nan 0.000 0.478 128 L N 0.738 121.927 121.223 -0.058 0.000 3.468 128 L HA 0.270 4.623 4.340 0.022 0.000 0.181 128 L C 2.556 179.403 176.870 -0.038 0.000 1.344 128 L CA 1.156 55.971 54.840 -0.042 0.000 1.236 128 L CB -1.555 40.489 42.059 -0.025 0.000 1.635 128 L HN 0.789 nan 8.230 nan 0.000 0.759 129 E N 0.205 120.388 120.200 -0.028 0.000 2.112 129 E HA 0.033 4.396 4.350 0.022 0.000 0.190 129 E C 1.962 178.547 176.600 -0.025 0.000 0.979 129 E CA 1.101 57.487 56.400 -0.024 0.000 0.814 129 E CB -1.263 28.427 29.700 -0.017 0.000 0.762 129 E HN 0.532 nan 8.360 nan 0.000 0.460 130 G N 0.115 108.899 108.800 -0.026 0.000 2.813 130 G HA2 0.249 4.222 3.960 0.022 0.000 0.209 130 G HA3 0.249 4.222 3.960 0.022 0.000 0.209 130 G C 1.604 176.493 174.900 -0.017 0.000 1.150 130 G CA 1.045 46.130 45.100 -0.027 0.000 0.785 130 G HN 0.628 nan 8.290 nan 0.000 0.535 131 G N 1.081 109.873 108.800 -0.014 0.000 2.552 131 G HA2 -0.106 3.867 3.960 0.022 0.000 0.216 131 G HA3 -0.106 3.867 3.960 0.022 0.000 0.216 131 G C 1.159 176.054 174.900 -0.008 0.000 1.240 131 G CA 1.156 46.250 45.100 -0.009 0.000 0.796 131 G HN 0.715 nan 8.290 nan 0.000 0.568 132 K N 1.859 122.254 120.400 -0.008 0.000 2.412 132 K HA 0.397 4.730 4.320 0.022 0.000 0.281 132 K C -2.621 173.976 176.600 -0.005 0.000 1.027 132 K CA -1.566 54.717 56.287 -0.006 0.000 0.989 132 K CB 0.752 33.249 32.500 -0.006 0.000 0.935 132 K HN 0.326 nan 8.250 nan 0.000 0.475 133 P HA 0.361 nan 4.420 nan 0.000 0.285 133 P C -0.046 177.255 177.300 0.001 0.000 1.259 133 P CA -0.476 62.624 63.100 0.000 0.000 0.794 133 P CB 0.901 32.602 31.700 0.003 0.000 0.940 134 I N 0.436 121.007 120.570 0.002 0.000 2.474 134 I HA 0.521 4.704 4.170 0.022 0.000 0.287 134 I C 0.807 176.927 176.117 0.005 0.000 1.048 134 I CA -0.834 60.467 61.300 0.002 0.000 1.383 134 I CB -0.765 37.236 38.000 0.002 0.000 1.412 134 I HN 0.616 nan 8.210 nan 0.000 0.531 135 E N 3.552 123.755 120.200 0.005 0.000 2.343 135 E HA 0.851 5.214 4.350 0.022 0.000 0.269 135 E C -0.422 176.183 176.600 0.008 0.000 1.047 135 E CA 0.163 56.566 56.400 0.007 0.000 0.874 135 E CB 1.020 30.723 29.700 0.005 0.000 1.033 135 E HN 2.607 nan 8.360 nan 0.000 0.409 136 L N -0.817 120.412 121.223 0.010 0.000 2.341 136 L HA 1.096 5.449 4.340 0.022 0.000 0.267 136 L C 0.284 177.161 176.870 0.012 0.000 1.009 136 L CA -0.501 54.347 54.840 0.013 0.000 0.819 136 L CB 0.692 42.760 42.059 0.016 0.000 1.323 136 L HN 1.382 nan 8.230 nan 0.000 0.425 137 K N 1.171 121.578 120.400 0.013 0.000 2.532 137 K HA 0.984 5.317 4.320 0.022 0.000 0.265 137 K C -0.126 176.482 176.600 0.013 0.000 0.948 137 K CA -0.202 56.093 56.287 0.012 0.000 0.842 137 K CB 1.307 33.813 32.500 0.010 0.000 1.392 137 K HN 2.680 nan 8.250 nan 0.000 0.436 138 A N -0.027 122.800 122.820 0.013 0.000 2.454 138 A HA 0.616 4.949 4.320 0.022 0.000 0.260 138 A C 1.407 179.000 177.584 0.013 0.000 1.106 138 A CA 1.021 53.066 52.037 0.014 0.000 0.780 138 A CB -0.749 18.258 19.000 0.012 0.000 1.044 138 A HN 2.567 nan 8.150 nan 0.000 0.498 139 G N 1.576 110.385 108.800 0.015 0.000 2.192 139 G HA2 -0.169 3.804 3.960 0.022 0.000 0.193 139 G HA3 -0.169 3.804 3.960 0.022 0.000 0.193 139 G C 0.245 175.155 174.900 0.017 0.000 0.999 139 G CA 0.228 45.338 45.100 0.015 0.000 0.659 139 G HN 0.846 nan 8.290 nan 0.000 0.503 144 I N 0.671 121.315 120.570 0.123 0.000 2.680 144 I HA 0.889 5.072 4.170 0.022 0.000 0.291 144 I C 0.027 176.241 176.117 0.163 0.000 1.244 144 I CA -0.113 61.259 61.300 0.119 0.000 1.042 144 I CB 1.383 39.447 38.000 0.107 0.000 1.277 144 I HN 1.615 nan 8.210 nan 0.000 0.423 145 T N -0.140 114.495 114.554 0.136 0.000 2.887 145 T HA 0.573 4.936 4.350 0.022 0.000 0.288 145 T C 1.017 175.795 174.700 0.130 0.000 1.021 145 T CA 0.290 62.483 62.100 0.154 0.000 1.000 145 T CB 1.267 70.191 68.868 0.093 0.000 1.034 145 T HN 1.762 nan 8.240 nan 0.000 0.467 146 T N -1.820 112.805 114.554 0.118 0.000 3.023 146 T HA 0.006 4.369 4.350 0.022 0.000 0.266 146 T C 0.638 175.402 174.700 0.107 0.000 1.093 146 T CA 0.555 62.704 62.100 0.082 0.000 1.129 146 T CB -0.550 68.333 68.868 0.025 0.000 0.899 146 T HN 0.668 nan 8.240 nan 0.000 0.491 147 D N 0.860 121.321 120.400 0.101 0.000 2.385 147 D HA 0.029 4.682 4.640 0.022 0.000 0.260 147 D C 0.466 176.843 176.300 0.128 0.000 1.326 147 D CA -0.357 53.699 54.000 0.094 0.000 1.023 147 D CB -0.429 40.402 40.800 0.051 0.000 1.083 147 D HN 0.433 nan 8.370 nan 0.000 0.517 148 Y N 2.919 123.229 120.300 0.016 0.000 2.293 148 Y HA -0.088 4.474 4.550 0.020 0.000 0.291 148 Y C 1.791 177.699 175.900 0.014 0.000 1.137 148 Y CA 1.065 59.176 58.100 0.018 0.000 1.202 148 Y CB 0.249 38.721 38.460 0.021 0.000 0.990 148 Y HN 0.414 nan 8.280 nan 0.000 0.537 149 S N 1.412 117.131 115.700 0.032 0.000 3.869 149 S HA 0.512 4.995 4.470 0.022 0.000 0.241 149 S C -0.188 174.380 174.600 -0.053 0.000 1.363 149 S CA -0.175 58.001 58.200 -0.041 0.000 0.894 149 S CB -1.130 62.080 63.200 0.016 0.000 1.519 149 S HN 0.429 nan 8.310 nan 0.000 0.470 150 M N -0.910 118.631 119.600 -0.098 0.000 2.471 150 M HA 0.730 5.223 4.480 0.022 0.000 0.284 150 M C -0.842 175.405 176.300 -0.088 0.000 1.203 150 M CA -0.854 54.403 55.300 -0.071 0.000 0.915 150 M CB 0.762 33.335 32.600 -0.045 0.000 1.734 150 M HN 0.338 nan 8.290 nan 0.000 0.485 151 L N 1.871 123.055 121.223 -0.064 0.000 2.363 151 L HA 0.849 5.202 4.340 0.022 0.000 0.286 151 L C 0.580 177.421 176.870 -0.048 0.000 1.106 151 L CA 0.115 54.919 54.840 -0.059 0.000 0.859 151 L CB -0.958 41.075 42.059 -0.044 0.000 1.223 151 L HN 1.079 nan 8.230 nan 0.000 0.446 152 G N 2.287 111.057 108.800 -0.051 0.000 2.403 152 G HA2 0.536 4.510 3.960 0.022 0.000 0.259 152 G HA3 0.536 4.510 3.960 0.022 0.000 0.259 152 G C 0.251 175.137 174.900 -0.023 0.000 1.244 152 G CA 0.615 45.695 45.100 -0.033 0.000 0.849 152 G HN 1.403 nan 8.290 nan 0.000 0.532 153 N N -0.752 117.937 118.700 -0.017 0.000 2.879 153 N HA 0.540 5.293 4.740 0.022 0.000 0.329 153 N C 1.834 177.341 175.510 -0.005 0.000 1.337 153 N CA 0.239 53.282 53.050 -0.012 0.000 0.844 153 N CB 0.620 39.098 38.487 -0.014 0.000 1.236 153 N HN 0.839 nan 8.380 nan 0.000 0.601 154 S N -2.934 112.764 115.700 -0.003 0.000 2.447 154 S HA 0.030 4.513 4.470 0.022 0.000 0.233 154 S C 1.737 176.340 174.600 0.004 0.000 1.006 154 S CA 1.937 60.139 58.200 0.002 0.000 0.957 154 S CB -0.572 62.629 63.200 0.002 0.000 0.773 154 S HN 1.051 nan 8.310 nan 0.000 0.507 155 E N -0.072 120.128 120.200 -0.000 0.000 2.190 155 E HA 0.283 4.646 4.350 0.022 0.000 0.191 155 E C 0.909 177.511 176.600 0.003 0.000 0.978 155 E CA 0.738 57.139 56.400 0.001 0.000 0.839 155 E CB -0.505 29.191 29.700 -0.007 0.000 0.787 155 E HN 0.724 nan 8.360 nan 0.000 0.473 156 C N -2.104 117.196 119.300 -0.000 0.000 2.880 156 C HA 0.860 5.333 4.460 0.022 0.000 0.320 156 C C -0.516 174.478 174.990 0.006 0.000 1.176 156 C CA 0.088 59.108 59.018 0.003 0.000 1.390 156 C CB 0.731 28.461 27.740 -0.017 0.000 1.846 156 C HN 0.968 nan 8.230 nan 0.000 0.478 157 I N 1.458 122.042 120.570 0.022 0.000 3.145 157 I HA 1.003 5.186 4.170 0.022 0.000 0.313 157 I C 0.339 176.482 176.117 0.042 0.000 1.122 157 I CA -0.062 61.252 61.300 0.024 0.000 0.987 157 I CB 1.134 39.155 38.000 0.035 0.000 1.236 157 I HN 1.367 nan 8.210 nan 0.000 0.453 158 S N -0.200 115.525 115.700 0.042 0.000 2.718 158 S HA 0.840 5.324 4.470 0.022 0.000 0.300 158 S C -0.330 174.377 174.600 0.179 0.000 1.117 158 S CA -0.252 58.000 58.200 0.087 0.000 1.002 158 S CB 1.275 64.474 63.200 -0.002 0.000 1.092 158 S HN 2.440 nan 8.310 nan 0.000 0.542 159 C N 1.209 120.678 119.300 0.282 0.000 2.701 159 C HA 0.630 5.104 4.460 0.022 0.000 0.336 159 C C 1.571 176.701 174.990 0.234 0.000 1.123 159 C CA 0.202 59.378 59.018 0.264 0.000 1.326 159 C CB 0.699 28.540 27.740 0.170 0.000 1.833 159 C HN 1.102 nan 8.230 nan 0.000 0.473 160 S N 3.363 119.083 115.700 0.032 0.000 2.428 160 S HA -0.102 4.381 4.470 0.022 0.000 0.230 160 S C 0.537 175.069 174.600 -0.114 0.000 1.014 160 S CA 0.717 58.666 58.200 -0.417 0.000 0.957 160 S CB -0.450 62.454 63.200 -0.492 0.000 0.784 160 S HN 1.010 nan 8.310 nan 0.000 0.499 161 Y N 4.445 124.682 120.300 -0.105 0.000 2.637 161 Y HA 0.370 4.933 4.550 0.021 0.000 0.350 161 Y C 1.464 177.348 175.900 -0.027 0.000 1.069 161 Y CA -0.888 57.174 58.100 -0.063 0.000 1.397 161 Y CB 0.249 38.687 38.460 -0.036 0.000 1.163 161 Y HN 0.328 nan 8.280 nan 0.000 0.527 162 S N 4.243 119.806 115.700 -0.229 0.000 2.428 162 S HA -0.088 4.395 4.470 0.022 0.000 0.230 162 S C 1.006 175.348 174.600 -0.429 0.000 1.014 162 S CA 0.827 58.878 58.200 -0.248 0.000 0.957 162 S CB -0.261 62.861 63.200 -0.130 0.000 0.784 162 S HN 0.675 nan 8.310 nan 0.000 0.499 163 L N 1.560 122.255 121.223 -0.879 0.000 2.978 163 L HA 0.379 4.732 4.340 0.022 0.000 0.239 163 L C 1.373 177.732 176.870 -0.852 0.000 1.293 163 L CA -0.251 54.146 54.840 -0.737 0.000 1.085 163 L CB 0.221 42.009 42.059 -0.452 0.000 1.432 163 L HN 0.204 nan 8.230 nan 0.000 0.512 164 L N 2.141 122.955 121.223 -0.682 0.000 2.017 164 L HA -0.025 4.328 4.340 0.022 0.000 0.208 164 L C -0.328 176.514 176.870 -0.047 0.000 1.073 164 L CA 2.094 56.830 54.840 -0.172 0.000 0.745 164 L CB -0.980 41.074 42.059 -0.009 0.000 0.894 164 L HN 0.176 nan 8.230 nan 0.000 0.432 165 P HA -0.121 nan 4.420 nan 0.000 0.219 165 P C 1.391 178.653 177.300 -0.064 0.000 1.150 165 P CA 2.053 65.105 63.100 -0.081 0.000 0.814 165 P CB -0.143 31.479 31.700 -0.130 0.000 0.787 166 K N 0.416 120.768 120.400 -0.081 0.000 2.148 166 K HA -0.011 4.322 4.320 0.022 0.000 0.204 166 K C 2.248 178.858 176.600 0.016 0.000 1.050 166 K CA 1.882 58.130 56.287 -0.065 0.000 0.942 166 K CB -1.534 30.890 32.500 -0.127 0.000 0.724 166 K HN 0.167 nan 8.250 nan 0.000 0.446 167 S N -0.130 115.632 115.700 0.102 0.000 2.336 167 S HA 0.050 4.533 4.470 0.022 0.000 0.216 167 S C 0.991 175.671 174.600 0.133 0.000 1.032 167 S CA 0.649 58.977 58.200 0.214 0.000 0.973 167 S CB 0.114 63.536 63.200 0.370 0.000 0.888 167 S HN 0.314 nan 8.310 nan 0.000 0.455 168 V N 2.730 122.707 119.914 0.105 0.000 2.488 168 V HA 0.509 4.643 4.120 0.022 0.000 0.277 168 V C 0.611 176.725 176.094 0.034 0.000 1.046 168 V CA -0.318 62.024 62.300 0.070 0.000 0.986 168 V CB 0.146 32.011 31.823 0.069 0.000 0.989 168 V HN 0.577 nan 8.190 nan 0.000 0.475 169 Q N 4.143 123.960 119.800 0.029 0.000 2.171 169 Q HA 0.678 5.031 4.340 0.022 0.000 0.217 169 Q C -0.322 175.683 176.000 0.007 0.000 0.995 169 Q CA -0.785 55.025 55.803 0.011 0.000 0.979 169 Q CB 0.474 29.221 28.738 0.014 0.000 1.152 169 Q HN 0.691 nan 8.270 nan 0.000 0.525 170 I N 0.928 121.497 120.570 -0.001 0.000 2.517 170 I HA 0.430 4.613 4.170 0.022 0.000 0.285 170 I C 1.507 177.629 176.117 0.008 0.000 1.106 170 I CA 1.889 63.190 61.300 0.001 0.000 1.402 170 I CB 0.681 38.678 38.000 -0.005 0.000 1.399 170 I HN 1.011 nan 8.210 nan 0.000 0.535 171 G N 3.372 112.179 108.800 0.012 0.000 2.339 171 G HA2 -0.231 3.742 3.960 0.022 0.000 0.209 171 G HA3 -0.231 3.742 3.960 0.022 0.000 0.209 171 G C 0.462 175.373 174.900 0.018 0.000 1.015 171 G CA -0.083 45.025 45.100 0.014 0.000 0.635 171 G HN 0.577 nan 8.290 nan 0.000 0.499 172 S N 1.871 117.584 115.700 0.021 0.000 2.562 172 S HA 0.504 4.987 4.470 0.022 0.000 0.281 172 S C 0.770 175.388 174.600 0.030 0.000 1.333 172 S CA 0.609 58.825 58.200 0.026 0.000 1.052 172 S CB 1.255 64.475 63.200 0.033 0.000 0.884 172 S HN 1.276 nan 8.310 nan 0.000 0.506 173 T N -0.503 114.069 114.554 0.031 0.000 2.918 173 T HA 0.668 5.031 4.350 0.022 0.000 0.283 173 T C -0.353 174.371 174.700 0.040 0.000 1.001 173 T CA -0.743 61.377 62.100 0.033 0.000 1.041 173 T CB 0.724 69.609 68.868 0.028 0.000 1.028 173 T HN 0.285 nan 8.240 nan 0.000 0.511 174 V N 2.455 122.394 119.914 0.042 0.000 2.709 174 V HA 0.467 4.600 4.120 0.022 0.000 0.308 174 V C -0.526 175.594 176.094 0.044 0.000 1.062 174 V CA -0.967 61.363 62.300 0.049 0.000 0.901 174 V CB 1.780 33.638 31.823 0.058 0.000 1.003 174 V HN 0.864 nan 8.190 nan 0.000 0.425 175 L N 5.489 126.738 121.223 0.043 0.000 2.324 175 L HA 0.549 4.902 4.340 0.022 0.000 0.274 175 L C -0.810 176.084 176.870 0.039 0.000 1.012 175 L CA -0.351 54.512 54.840 0.038 0.000 0.859 175 L CB 1.359 43.440 42.059 0.035 0.000 1.224 175 L HN 0.458 nan 8.230 nan 0.000 0.429 176 I N 3.188 123.782 120.570 0.040 0.000 2.519 176 I HA 0.400 4.583 4.170 0.022 0.000 0.287 176 I C 0.993 177.132 176.117 0.036 0.000 1.047 176 I CA 0.155 61.480 61.300 0.041 0.000 1.381 176 I CB 1.414 39.440 38.000 0.044 0.000 1.417 176 I HN 0.730 nan 8.210 nan 0.000 0.540 177 A N 4.861 127.702 122.820 0.036 0.000 2.360 177 A HA -0.155 4.178 4.320 0.022 0.000 0.289 177 A C 0.438 178.041 177.584 0.031 0.000 1.437 177 A CA 0.392 52.449 52.037 0.033 0.000 0.734 177 A CB -2.285 16.733 19.000 0.031 0.000 1.145 177 A HN 1.215 nan 8.150 nan 0.000 0.374 178 D N -1.871 118.548 120.400 0.032 0.000 2.859 178 D HA 0.183 4.836 4.640 0.022 0.000 0.215 178 D C 1.716 178.033 176.300 0.029 0.000 1.253 178 D CA 2.300 56.320 54.000 0.032 0.000 0.673 178 D CB -1.577 39.243 40.800 0.033 0.000 0.941 178 D HN 2.404 nan 8.370 nan 0.000 0.394 179 G N -0.548 108.270 108.800 0.029 0.000 2.179 179 G HA2 -0.356 3.617 3.960 0.022 0.000 0.260 179 G HA3 -0.356 3.617 3.960 0.022 0.000 0.260 179 G C 1.192 176.106 174.900 0.024 0.000 0.977 179 G CA 0.997 46.113 45.100 0.026 0.000 0.641 179 G HN 1.375 nan 8.290 nan 0.000 0.533 180 S N -1.322 114.392 115.700 0.024 0.000 2.414 180 S HA 0.431 4.914 4.470 0.022 0.000 0.227 180 S C 0.900 175.513 174.600 0.022 0.000 1.022 180 S CA 1.213 59.426 58.200 0.021 0.000 0.958 180 S CB 0.315 63.527 63.200 0.021 0.000 0.797 180 S HN 1.313 nan 8.310 nan 0.000 0.493 181 L N 1.583 122.820 121.223 0.025 0.000 2.322 181 L HA 0.752 5.106 4.340 0.022 0.000 0.281 181 L C -0.675 176.211 176.870 0.027 0.000 1.014 181 L CA -0.465 54.391 54.840 0.025 0.000 0.815 181 L CB 1.950 44.025 42.059 0.028 0.000 1.247 181 L HN 0.137 nan 8.230 nan 0.000 0.421 182 S N 2.818 118.534 115.700 0.026 0.000 2.532 182 S HA 0.918 5.401 4.470 0.022 0.000 0.299 182 S C -0.570 174.047 174.600 0.028 0.000 1.105 182 S CA 0.109 58.325 58.200 0.027 0.000 1.018 182 S CB 0.943 64.157 63.200 0.023 0.000 1.021 182 S HN 0.989 nan 8.310 nan 0.000 0.483 183 T N 1.745 116.317 114.554 0.031 0.000 2.865 183 T HA 0.642 5.005 4.350 0.022 0.000 0.294 183 T C -1.324 173.395 174.700 0.031 0.000 1.119 183 T CA -0.830 61.289 62.100 0.032 0.000 1.007 183 T CB 1.678 70.569 68.868 0.037 0.000 1.225 183 T HN 0.576 nan 8.240 nan 0.000 0.515 184 Q N 0.087 119.905 119.800 0.030 0.000 2.356 184 Q HA 0.646 4.999 4.340 0.022 0.000 0.270 184 Q C -0.595 175.423 176.000 0.030 0.000 1.058 184 Q CA -1.005 54.816 55.803 0.028 0.000 0.802 184 Q CB 2.360 31.112 28.738 0.023 0.000 1.303 184 Q HN 0.953 nan 8.270 nan 0.000 0.444 185 V N 2.399 122.330 119.914 0.028 0.000 2.446 185 V HA 0.341 4.474 4.120 0.022 0.000 0.276 185 V C 0.866 176.971 176.094 0.018 0.000 1.030 185 V CA 0.837 63.152 62.300 0.024 0.000 1.033 185 V CB -0.208 31.627 31.823 0.020 0.000 0.993 185 V HN 0.797 nan 8.190 nan 0.000 0.477 186 L N 3.438 124.674 121.223 0.021 0.000 2.265 186 L HA 0.798 5.151 4.340 0.022 0.000 0.195 186 L C 1.228 178.102 176.870 0.008 0.000 1.083 186 L CA 1.717 56.569 54.840 0.019 0.000 0.798 186 L CB -1.174 40.904 42.059 0.031 0.000 0.989 186 L HN 1.182 nan 8.230 nan 0.000 0.472 187 E N -1.213 118.989 120.200 0.003 0.000 2.277 187 E HA 0.787 5.150 4.350 0.022 0.000 0.266 187 E C -0.628 175.909 176.600 -0.105 0.000 0.901 187 E CA -0.059 56.321 56.400 -0.033 0.000 0.782 187 E CB 1.359 31.060 29.700 0.002 0.000 1.228 187 E HN 1.893 nan 8.360 nan 0.000 0.424 188 I N 1.262 121.735 120.570 -0.162 0.000 2.502 188 I HA 0.799 4.982 4.170 0.022 0.000 0.276 188 I C 0.647 176.540 176.117 -0.373 0.000 1.057 188 I CA -0.179 60.983 61.300 -0.230 0.000 1.163 188 I CB 0.841 38.761 38.000 -0.133 0.000 1.288 188 I HN 0.898 nan 8.210 nan 0.000 0.479 189 G N 1.607 109.947 108.800 -0.767 0.000 2.588 189 G HA2 0.454 4.427 3.960 0.022 0.000 0.281 189 G HA3 0.454 4.427 3.960 0.022 0.000 0.281 189 G C 0.691 175.287 174.900 -0.506 0.000 1.236 189 G CA 0.695 45.187 45.100 -1.014 0.000 0.969 189 G HN 1.035 nan 8.290 nan 0.000 0.504 190 D N -1.895 118.355 120.400 -0.251 0.000 2.103 190 D HA 0.136 4.789 4.640 0.022 0.000 0.199 190 D C 1.749 178.028 176.300 -0.036 0.000 0.978 190 D CA 1.891 55.840 54.000 -0.085 0.000 0.829 190 D CB -0.624 40.178 40.800 0.002 0.000 0.981 190 D HN 0.688 nan 8.370 nan 0.000 0.464 191 D N -1.700 118.756 120.400 0.093 0.000 2.538 191 D HA 0.517 5.170 4.640 0.022 0.000 0.231 191 D C 0.100 176.560 176.300 0.266 0.000 1.229 191 D CA 0.121 54.208 54.000 0.144 0.000 0.828 191 D CB -0.502 40.391 40.800 0.156 0.000 1.035 191 D HN 0.734 nan 8.370 nan 0.000 0.495 192 F N -3.951 115.991 119.950 -0.013 0.000 2.877 192 F HA 0.734 5.274 4.527 0.021 0.000 0.319 192 F C -1.079 174.720 175.800 -0.000 0.000 1.174 192 F CA -1.618 56.381 58.000 -0.003 0.000 0.903 192 F CB 1.268 40.270 39.000 0.003 0.000 1.357 192 F HN 0.308 nan 8.300 nan 0.000 0.472 193 I N 1.025 121.638 120.570 0.071 0.000 2.651 193 I HA 0.790 4.974 4.170 0.022 0.000 0.287 193 I C -0.807 175.382 176.117 0.121 0.000 1.244 193 I CA -0.802 60.476 61.300 -0.037 0.000 1.061 193 I CB 0.731 38.713 38.000 -0.031 0.000 1.286 193 I HN 1.482 nan 8.210 nan 0.000 0.434 194 V N 2.258 122.248 119.914 0.127 0.000 2.732 194 V HA 0.842 4.975 4.120 0.022 0.000 0.297 194 V C 0.537 176.677 176.094 0.077 0.000 1.060 194 V CA 0.252 62.636 62.300 0.141 0.000 1.038 194 V CB 0.941 32.858 31.823 0.156 0.000 1.003 194 V HN 2.689 nan 8.190 nan 0.000 0.481 195 C N 3.318 122.660 119.300 0.071 0.000 3.170 195 C HA 1.025 5.498 4.460 0.022 0.000 0.319 195 C C 0.119 175.136 174.990 0.045 0.000 1.260 195 C CA -0.272 58.777 59.018 0.052 0.000 1.374 195 C CB 0.822 28.593 27.740 0.051 0.000 1.739 195 C HN 1.446 nan 8.230 nan 0.000 0.479 196 K N 1.676 122.097 120.400 0.036 0.000 2.274 196 K HA 0.978 5.311 4.320 0.022 0.000 0.262 196 K C -0.252 176.365 176.600 0.028 0.000 0.961 196 K CA 0.411 56.717 56.287 0.031 0.000 0.833 196 K CB 0.457 32.973 32.500 0.027 0.000 1.102 196 K HN 2.592 nan 8.250 nan 0.000 0.436 197 V N 0.047 119.977 119.914 0.026 0.000 3.185 197 V HA 0.722 4.855 4.120 0.022 0.000 0.305 197 V C 1.079 177.185 176.094 0.021 0.000 1.090 197 V CA 0.487 62.801 62.300 0.024 0.000 1.107 197 V CB 1.098 32.935 31.823 0.023 0.000 1.061 197 V HN 1.693 nan 8.190 nan 0.000 0.480 198 L N 1.706 122.941 121.223 0.020 0.000 3.393 198 L HA 0.841 5.195 4.340 0.022 0.000 0.319 198 L C 0.130 177.010 176.870 0.016 0.000 1.309 198 L CA 0.901 55.752 54.840 0.017 0.000 0.962 198 L CB -1.371 40.699 42.059 0.017 0.000 1.391 198 L HN 2.084 nan 8.230 nan 0.000 0.607 199 N N -1.853 116.857 118.700 0.016 0.000 3.452 199 N HA 0.755 5.508 4.740 0.022 0.000 0.231 199 N C 0.011 175.529 175.510 0.014 0.000 1.264 199 N CA 0.214 53.273 53.050 0.015 0.000 0.928 199 N CB 0.385 38.882 38.487 0.015 0.000 1.547 199 N HN 1.576 nan 8.380 nan 0.000 0.509 200 S N 0.269 115.976 115.700 0.013 0.000 3.483 200 S HA 0.753 5.236 4.470 0.022 0.000 0.274 200 S C 0.794 175.402 174.600 0.012 0.000 1.289 200 S CA 0.200 58.407 58.200 0.012 0.000 0.938 200 S CB -1.181 62.025 63.200 0.010 0.000 1.453 200 S HN 2.022 nan 8.310 nan 0.000 0.494 201 V N 1.223 121.145 119.914 0.014 0.000 3.083 201 V HA 0.846 4.979 4.120 0.022 0.000 0.306 201 V C 1.241 177.343 176.094 0.013 0.000 1.077 201 V CA 0.427 62.735 62.300 0.015 0.000 1.073 201 V CB 0.412 32.246 31.823 0.018 0.000 1.081 201 V HN 0.787 nan 8.190 nan 0.000 0.474 202 T N 1.937 116.499 114.554 0.013 0.000 3.056 202 T HA 0.611 4.974 4.350 0.022 0.000 0.241 202 T C 1.055 175.762 174.700 0.011 0.000 1.006 202 T CA 1.317 63.424 62.100 0.011 0.000 1.115 202 T CB -0.372 68.502 68.868 0.010 0.000 0.939 202 T HN 1.897 nan 8.240 nan 0.000 0.462 203 I N 0.685 121.263 120.570 0.014 0.000 3.021 203 I HA 0.783 4.966 4.170 0.022 0.000 0.303 203 I C 0.883 177.011 176.117 0.018 0.000 1.044 203 I CA -0.263 61.046 61.300 0.015 0.000 1.266 203 I CB 0.728 38.739 38.000 0.018 0.000 1.447 203 I HN 0.905 nan 8.210 nan 0.000 0.593 204 G N 0.329 109.140 108.800 0.018 0.000 2.342 204 G HA2 0.720 4.693 3.960 0.022 0.000 0.297 204 G HA3 0.720 4.693 3.960 0.022 0.000 0.297 204 G C -0.745 174.166 174.900 0.017 0.000 1.313 204 G CA 0.415 45.525 45.100 0.017 0.000 0.830 204 G HN 1.766 nan 8.290 nan 0.000 0.506 205 E N -0.327 119.882 120.200 0.016 0.000 2.115 205 E HA 0.706 5.069 4.350 0.022 0.000 0.282 205 E C 0.728 177.345 176.600 0.029 0.000 0.987 205 E CA -0.129 56.279 56.400 0.014 0.000 0.797 205 E CB 0.802 30.505 29.700 0.005 0.000 1.086 205 E HN 1.338 nan 8.360 nan 0.000 0.397 206 R N -0.292 120.233 120.500 0.042 0.000 3.336 206 R HA -0.153 4.200 4.340 0.022 0.000 0.260 206 R C 0.363 176.703 176.300 0.067 0.000 1.032 206 R CA 1.100 57.243 56.100 0.073 0.000 0.693 206 R CB -2.134 28.213 30.300 0.077 0.000 1.134 206 R HN 0.905 nan 8.270 nan 0.000 0.433 207 K N 0.973 121.408 120.400 0.059 0.000 2.098 207 K HA 0.352 4.685 4.320 0.022 0.000 0.257 207 K C 0.241 176.872 176.600 0.053 0.000 0.999 207 K CA -0.017 56.300 56.287 0.050 0.000 0.924 207 K CB 0.231 32.755 32.500 0.041 0.000 1.028 207 K HN 0.543 nan 8.250 nan 0.000 0.466 208 N N -0.318 118.407 118.700 0.042 0.000 2.317 208 N HA 0.418 5.171 4.740 0.022 0.000 0.245 208 N C -0.189 175.338 175.510 0.029 0.000 1.294 208 N CA -0.207 52.861 53.050 0.030 0.000 0.924 208 N CB 0.539 39.040 38.487 0.022 0.000 1.186 208 N HN 0.635 nan 8.380 nan 0.000 0.495 209 M N -0.292 119.315 119.600 0.013 0.000 2.531 209 M HA 0.383 4.877 4.480 0.022 0.000 0.286 209 M C -1.466 174.837 176.300 0.005 0.000 1.232 209 M CA -0.724 54.587 55.300 0.019 0.000 0.877 209 M CB 2.198 34.817 32.600 0.032 0.000 1.726 209 M HN 0.549 nan 8.290 nan 0.000 0.463 210 N N 2.660 121.376 118.700 0.027 0.000 2.249 210 N HA 0.548 5.301 4.740 0.022 0.000 0.296 210 N C -1.633 173.905 175.510 0.047 0.000 1.051 210 N CA -0.469 52.606 53.050 0.041 0.000 0.815 210 N CB 2.552 41.071 38.487 0.053 0.000 1.487 210 N HN 0.588 nan 8.380 nan 0.000 0.475 211 L N 2.873 124.130 121.223 0.056 0.000 2.506 211 L HA 0.334 4.687 4.340 0.022 0.000 0.247 211 L C -2.194 174.711 176.870 0.058 0.000 1.141 211 L CA -1.599 53.277 54.840 0.060 0.000 0.973 211 L CB 0.949 43.047 42.059 0.064 0.000 1.319 211 L HN 0.165 nan 8.230 nan 0.000 0.455 212 P HA 0.052 nan 4.420 nan 0.000 0.267 212 P C 0.916 178.230 177.300 0.023 0.000 1.209 212 P CA 0.764 63.882 63.100 0.030 0.000 0.763 212 P CB 1.182 32.897 31.700 0.024 0.000 0.816 213 G N 1.802 110.609 108.800 0.011 0.000 2.143 213 G HA2 -0.215 3.758 3.960 0.022 0.000 0.248 213 G HA3 -0.215 3.758 3.960 0.022 0.000 0.248 213 G C -0.047 174.864 174.900 0.018 0.000 0.991 213 G CA -0.158 44.946 45.100 0.006 0.000 0.689 213 G HN 0.689 nan 8.290 nan 0.000 0.522 214 C N -0.286 119.031 119.300 0.029 0.000 2.563 214 C HA 0.704 5.177 4.460 0.022 0.000 0.314 214 C C 0.501 175.509 174.990 0.031 0.000 1.199 214 C CA -1.256 57.788 59.018 0.045 0.000 1.564 214 C CB 1.762 29.546 27.740 0.072 0.000 2.173 214 C HN 0.637 nan 8.230 nan 0.000 0.485 215 K N 1.808 122.213 120.400 0.009 0.000 2.368 215 K HA 0.449 4.782 4.320 0.022 0.000 0.282 215 K C -0.865 175.668 176.600 -0.113 0.000 1.035 215 K CA 0.098 56.330 56.287 -0.091 0.000 0.973 215 K CB 0.403 32.787 32.500 -0.194 0.000 0.957 215 K HN 0.474 nan 8.250 nan 0.000 0.474 216 V N 6.402 126.251 119.914 -0.107 0.000 2.350 216 V HA 0.139 4.273 4.120 0.022 0.000 0.276 216 V C 0.462 176.457 176.094 -0.164 0.000 1.028 216 V CA -0.581 61.620 62.300 -0.165 0.000 0.860 216 V CB 1.005 32.695 31.823 -0.222 0.000 0.990 216 V HN 0.858 nan 8.190 nan 0.000 0.453 217 H N 4.459 123.617 119.070 0.146 0.000 2.567 217 H HA 0.296 4.865 4.556 0.022 0.000 0.294 217 H C 0.362 175.787 175.328 0.162 0.000 1.050 217 H CA -0.099 56.053 56.048 0.173 0.000 1.168 217 H CB 0.319 30.201 29.762 0.200 0.000 1.422 217 H HN 0.433 nan 8.280 nan 0.000 0.562 218 L N 2.797 124.100 121.223 0.133 0.000 2.452 218 L HA 0.137 4.491 4.340 0.022 0.000 0.267 218 L C -1.511 175.386 176.870 0.045 0.000 1.188 218 L CA -1.792 53.093 54.840 0.074 0.000 0.821 218 L CB 0.221 42.231 42.059 -0.082 0.000 1.102 218 L HN 0.055 nan 8.230 nan 0.000 0.470 219 P HA 0.022 nan 4.420 nan 0.000 0.276 219 P C 0.636 177.948 177.300 0.020 0.000 1.230 219 P CA -0.306 62.816 63.100 0.036 0.000 0.776 219 P CB 1.170 32.890 31.700 0.034 0.000 0.888 220 I N 3.653 124.241 120.570 0.031 0.000 2.264 220 I HA -0.123 4.061 4.170 0.022 0.000 0.248 220 I C 0.823 176.954 176.117 0.023 0.000 1.111 220 I CA 1.392 62.714 61.300 0.036 0.000 1.382 220 I CB -0.052 37.972 38.000 0.040 0.000 1.060 220 I HN 0.290 nan 8.210 nan 0.000 0.418 221 I N 0.466 121.049 120.570 0.021 0.000 2.439 221 I HA 0.375 4.558 4.170 0.022 0.000 0.283 221 I C 0.617 176.749 176.117 0.024 0.000 1.023 221 I CA -0.597 60.715 61.300 0.021 0.000 1.100 221 I CB 1.137 39.149 38.000 0.020 0.000 1.238 221 I HN 0.086 nan 8.210 nan 0.000 0.445 222 G N 3.505 112.320 108.800 0.025 0.000 2.509 222 G HA2 0.130 4.103 3.960 0.022 0.000 0.269 222 G HA3 0.130 4.103 3.960 0.022 0.000 0.269 222 G C 0.344 175.271 174.900 0.045 0.000 1.416 222 G CA -0.109 45.008 45.100 0.029 0.000 1.052 222 G HN 0.552 nan 8.290 nan 0.000 0.542 223 D N -0.746 119.682 120.400 0.046 0.000 2.162 223 D HA -0.063 4.591 4.640 0.022 0.000 0.203 223 D C 2.188 178.548 176.300 0.100 0.000 0.967 223 D CA 0.847 54.882 54.000 0.059 0.000 0.840 223 D CB 0.049 40.869 40.800 0.033 0.000 0.972 223 D HN 0.331 nan 8.370 nan 0.000 0.482 224 K N 1.498 121.956 120.400 0.097 0.000 2.032 224 K HA -0.147 4.187 4.320 0.022 0.000 0.209 224 K C 1.295 177.998 176.600 0.172 0.000 1.048 224 K CA 1.554 57.930 56.287 0.150 0.000 0.927 224 K CB -0.198 32.371 32.500 0.114 0.000 0.712 224 K HN -0.091 nan 8.250 nan 0.000 0.441 225 D N -0.210 120.251 120.400 0.102 0.000 2.123 225 D HA -0.110 4.543 4.640 0.022 0.000 0.200 225 D C 2.006 178.345 176.300 0.065 0.000 0.976 225 D CA 0.962 54.998 54.000 0.061 0.000 0.831 225 D CB -0.277 40.541 40.800 0.030 0.000 0.974 225 D HN 0.182 nan 8.370 nan 0.000 0.469 226 R N 0.564 121.115 120.500 0.084 0.000 2.113 226 R HA -0.229 4.124 4.340 0.022 0.000 0.244 226 R C 2.209 178.597 176.300 0.146 0.000 1.142 226 R CA 1.788 57.944 56.100 0.093 0.000 0.953 226 R CB -0.843 29.510 30.300 0.089 0.000 0.860 226 R HN 0.241 nan 8.270 nan 0.000 0.438 227 H N 0.129 119.253 119.070 0.090 0.000 2.423 227 H HA -0.040 4.526 4.556 0.016 0.000 0.297 227 H C 1.122 176.592 175.328 0.236 0.000 1.075 227 H CA 2.074 58.206 56.048 0.141 0.000 1.342 227 H CB -0.119 29.717 29.762 0.122 0.000 1.395 227 H HN 0.368 nan 8.280 nan 0.000 0.530 228 D N -0.140 120.313 120.400 0.087 0.000 2.123 228 D HA -0.087 4.566 4.640 0.022 0.000 0.200 228 D C 2.430 178.624 176.300 -0.177 0.000 0.976 228 D CA 1.121 55.042 54.000 -0.131 0.000 0.831 228 D CB -0.104 40.547 40.800 -0.249 0.000 0.974 228 D HN 0.444 nan 8.370 nan 0.000 0.469 229 I N 0.538 121.053 120.570 -0.093 0.000 2.252 229 I HA -0.193 3.990 4.170 0.022 0.000 0.245 229 I C 2.279 178.377 176.117 -0.031 0.000 1.102 229 I CA 0.706 61.963 61.300 -0.072 0.000 1.385 229 I CB 0.035 38.014 38.000 -0.035 0.000 1.064 229 I HN -0.111 nan 8.210 nan 0.000 0.414 230 V N -0.037 119.885 119.914 0.013 0.000 2.374 230 V HA -0.126 4.008 4.120 0.022 0.000 0.241 230 V C 1.274 177.372 176.094 0.006 0.000 1.034 230 V CA 1.470 63.805 62.300 0.059 0.000 1.037 230 V CB -0.457 31.440 31.823 0.124 0.000 0.682 230 V HN 0.324 nan 8.190 nan 0.000 0.463 231 D N -1.624 118.773 120.400 -0.006 0.000 2.325 231 D HA 0.133 4.786 4.640 0.022 0.000 0.225 231 D C 0.927 177.141 176.300 -0.144 0.000 1.096 231 D CA 0.498 54.419 54.000 -0.130 0.000 0.844 231 D CB 0.799 41.596 40.800 -0.004 0.000 0.925 231 D HN 0.487 nan 8.370 nan 0.000 0.513 232 F N 0.051 119.845 119.950 -0.260 0.000 2.157 232 F HA 0.246 4.783 4.527 0.016 0.000 0.277 232 F C 2.009 177.741 175.800 -0.113 0.000 0.904 232 F CA 0.187 58.106 58.000 -0.135 0.000 1.121 232 F CB -0.104 38.765 39.000 -0.219 0.000 1.195 232 F HN -0.107 nan 8.300 nan 0.000 0.726 233 A N 0.567 123.429 122.820 0.071 0.000 1.855 233 A HA -0.072 4.261 4.320 0.022 0.000 0.215 233 A C 1.758 179.304 177.584 -0.063 0.000 1.191 233 A CA 1.902 53.945 52.037 0.010 0.000 0.613 233 A CB -0.905 18.064 19.000 -0.051 0.000 0.829 233 A HN 0.350 nan 8.150 nan 0.000 0.442 234 L N -0.261 120.905 121.223 -0.095 0.000 2.131 234 L HA 0.004 4.357 4.340 0.022 0.000 0.206 234 L C 2.318 179.063 176.870 -0.208 0.000 1.087 234 L CA 2.015 56.802 54.840 -0.088 0.000 0.767 234 L CB -0.667 41.391 42.059 -0.002 0.000 0.917 234 L HN 0.502 nan 8.230 nan 0.000 0.441 235 K N -0.659 119.431 120.400 -0.517 0.000 1.973 235 K HA -0.209 4.124 4.320 0.022 0.000 0.212 235 K C 1.720 177.904 176.600 -0.693 0.000 1.047 235 K CA 1.847 57.510 56.287 -1.040 0.000 0.937 235 K CB -0.259 31.259 32.500 -1.636 0.000 0.721 235 K HN 0.203 nan 8.250 nan 0.000 0.440 236 Y N 0.614 120.685 120.300 -0.381 0.000 2.490 236 Y HA 0.132 4.693 4.550 0.018 0.000 0.281 236 Y C 0.049 175.851 175.900 -0.163 0.000 1.174 236 Y CA 0.113 58.049 58.100 -0.274 0.000 1.295 236 Y CB -0.392 37.831 38.460 -0.394 0.000 1.062 236 Y HN 0.294 nan 8.280 nan 0.000 0.522 237 N N 0.783 119.452 118.700 -0.050 0.000 2.663 237 N HA -0.185 4.568 4.740 0.022 0.000 0.263 237 N C -1.041 174.455 175.510 -0.024 0.000 1.109 237 N CA 0.180 53.209 53.050 -0.035 0.000 0.701 237 N CB -1.179 37.295 38.487 -0.022 0.000 0.879 237 N HN 0.319 nan 8.380 nan 0.000 0.550 238 L N 0.176 121.386 121.223 -0.022 0.000 2.468 238 L HA 0.323 4.676 4.340 0.022 0.000 0.254 238 L C 1.389 178.191 176.870 -0.114 0.000 1.171 238 L CA -0.740 54.088 54.840 -0.020 0.000 0.809 238 L CB 0.402 42.486 42.059 0.041 0.000 1.155 238 L HN 0.242 nan 8.230 nan 0.000 0.473 239 D N -0.228 120.052 120.400 -0.200 0.000 2.324 239 D HA 0.131 4.785 4.640 0.022 0.000 0.212 239 D C -0.268 175.532 176.300 -0.833 0.000 0.984 239 D CA 1.153 54.808 54.000 -0.575 0.000 0.885 239 D CB 0.517 40.840 40.800 -0.795 0.000 0.996 239 D HN 0.147 nan 8.370 nan 0.000 0.505 240 F N 0.248 120.197 119.950 -0.002 0.000 2.578 240 F HA 0.470 5.009 4.527 0.021 0.000 0.311 240 F C -0.182 175.602 175.800 -0.025 0.000 1.094 240 F CA -0.981 57.012 58.000 -0.011 0.000 0.923 240 F CB 2.160 41.155 39.000 -0.007 0.000 1.230 240 F HN -0.381 nan 8.300 nan 0.000 0.450 241 I N 2.630 123.287 120.570 0.144 0.000 2.354 241 I HA 0.458 4.641 4.170 0.022 0.000 0.286 241 I C -0.276 175.873 176.117 0.054 0.000 1.007 241 I CA -0.806 60.527 61.300 0.054 0.000 1.167 241 I CB 1.559 39.564 38.000 0.008 0.000 1.320 241 I HN 0.740 nan 8.210 nan 0.000 0.458 242 A N 7.468 130.306 122.820 0.030 0.000 2.437 242 A HA 0.376 4.709 4.320 0.022 0.000 0.303 242 A C -0.476 177.108 177.584 0.000 0.000 1.324 242 A CA -0.321 51.723 52.037 0.011 0.000 0.983 242 A CB -0.064 18.936 19.000 0.001 0.000 1.142 242 A HN 0.612 nan 8.150 nan 0.000 0.541 243 L N 3.448 124.673 121.223 0.004 0.000 2.325 243 L HA 0.308 4.661 4.340 0.022 0.000 0.284 243 L C 0.351 177.234 176.870 0.022 0.000 1.089 243 L CA 0.584 55.428 54.840 0.007 0.000 0.836 243 L CB 0.685 42.746 42.059 0.004 0.000 1.184 243 L HN 0.530 nan 8.230 nan 0.000 0.444 244 S N 5.359 121.083 115.700 0.040 0.000 2.548 244 S HA 0.312 4.795 4.470 0.022 0.000 0.277 244 S C 0.001 174.702 174.600 0.169 0.000 1.315 244 S CA -0.201 58.049 58.200 0.084 0.000 1.050 244 S CB -0.016 63.230 63.200 0.078 0.000 0.918 244 S HN 0.619 nan 8.310 nan 0.000 0.497 245 F N 1.745 121.676 119.950 -0.032 0.000 2.985 245 F HA -0.195 4.346 4.527 0.023 0.000 0.303 245 F C -0.208 175.568 175.800 -0.040 0.000 0.976 245 F CA -0.184 57.792 58.000 -0.039 0.000 1.013 245 F CB -1.301 37.668 39.000 -0.052 0.000 1.060 245 F HN 0.324 nan 8.300 nan 0.000 0.780 246 V N 2.446 122.341 119.914 -0.033 0.000 2.555 246 V HA 0.035 4.168 4.120 0.022 0.000 0.286 246 V C 1.025 177.053 176.094 -0.110 0.000 1.044 246 V CA 0.586 62.862 62.300 -0.040 0.000 1.026 246 V CB 1.554 33.350 31.823 -0.045 0.000 0.981 246 V HN 0.515 nan 8.190 nan 0.000 0.480 247 Q N 2.904 122.664 119.800 -0.067 0.000 2.245 247 Q HA 0.236 4.589 4.340 0.022 0.000 0.236 247 Q C -0.096 175.869 176.000 -0.057 0.000 0.842 247 Q CA 0.032 55.782 55.803 -0.087 0.000 0.945 247 Q CB 0.752 29.454 28.738 -0.061 0.000 1.122 247 Q HN 1.021 nan 8.270 nan 0.000 0.506 248 N N -2.814 115.859 118.700 -0.045 0.000 3.227 248 N HA 0.163 4.917 4.740 0.022 0.000 0.241 248 N C 0.393 175.876 175.510 -0.045 0.000 1.480 248 N CA -0.248 52.778 53.050 -0.040 0.000 0.886 248 N CB 0.012 38.484 38.487 -0.024 0.000 1.406 248 N HN -0.109 nan 8.380 nan 0.000 0.514 249 G N -0.750 108.022 108.800 -0.047 0.000 2.432 249 G HA2 -0.064 3.910 3.960 0.022 0.000 0.219 249 G HA3 -0.064 3.910 3.960 0.022 0.000 0.219 249 G C 1.196 176.077 174.900 -0.033 0.000 1.135 249 G CA 1.089 46.158 45.100 -0.050 0.000 0.767 249 G HN 0.849 nan 8.290 nan 0.000 0.550 250 A N 0.973 123.781 122.820 -0.020 0.000 2.015 250 A HA -0.018 4.315 4.320 0.022 0.000 0.219 250 A C 2.028 179.609 177.584 -0.005 0.000 1.163 250 A CA 1.882 53.914 52.037 -0.009 0.000 0.646 250 A CB -0.248 18.753 19.000 0.001 0.000 0.806 250 A HN 0.270 nan 8.150 nan 0.000 0.448 251 D N -0.217 120.179 120.400 -0.007 0.000 2.144 251 D HA -0.086 4.567 4.640 0.022 0.000 0.200 251 D C 2.034 178.330 176.300 -0.006 0.000 0.978 251 D CA 1.369 55.370 54.000 0.000 0.000 0.833 251 D CB -0.208 40.594 40.800 0.004 0.000 0.961 251 D HN 0.271 nan 8.370 nan 0.000 0.470 252 V N 0.958 120.860 119.914 -0.019 0.000 2.379 252 V HA -0.205 3.928 4.120 0.022 0.000 0.245 252 V C 2.464 178.548 176.094 -0.017 0.000 1.044 252 V CA 1.319 63.605 62.300 -0.023 0.000 1.036 252 V CB -0.528 31.271 31.823 -0.041 0.000 0.664 252 V HN 0.143 nan 8.190 nan 0.000 0.453 253 Q N -0.558 119.232 119.800 -0.017 0.000 2.135 253 Q HA -0.248 4.105 4.340 0.022 0.000 0.204 253 Q C 2.266 178.263 176.000 -0.005 0.000 0.981 253 Q CA 1.691 57.487 55.803 -0.012 0.000 0.856 253 Q CB -0.314 28.417 28.738 -0.011 0.000 0.902 253 Q HN 0.488 nan 8.270 nan 0.000 0.425 254 L N 0.044 121.266 121.223 -0.001 0.000 2.046 254 L HA -0.178 4.175 4.340 0.022 0.000 0.208 254 L C 2.347 179.219 176.870 0.004 0.000 1.077 254 L CA 1.585 56.428 54.840 0.005 0.000 0.747 254 L CB -0.661 41.404 42.059 0.010 0.000 0.896 254 L HN 0.357 nan 8.230 nan 0.000 0.432 255 C N -0.722 118.579 119.300 0.002 0.000 2.440 255 C HA -0.095 4.379 4.460 0.022 0.000 0.278 255 C C 3.010 177.999 174.990 -0.002 0.000 1.295 255 C CA 0.733 59.751 59.018 0.001 0.000 1.738 255 C CB -0.750 26.988 27.740 -0.002 0.000 1.987 255 C HN 0.610 nan 8.230 nan 0.000 0.492 256 R N 0.647 121.144 120.500 -0.005 0.000 2.120 256 R HA -0.110 4.244 4.340 0.022 0.000 0.234 256 R C 2.206 178.504 176.300 -0.004 0.000 1.123 256 R CA 1.756 57.852 56.100 -0.007 0.000 0.975 256 R CB -0.608 29.686 30.300 -0.010 0.000 0.866 256 R HN 0.635 nan 8.270 nan 0.000 0.446 257 Q N -0.060 119.739 119.800 -0.001 0.000 2.123 257 Q HA 0.049 4.402 4.340 0.022 0.000 0.199 257 Q C 1.817 177.819 176.000 0.004 0.000 0.966 257 Q CA 1.547 57.351 55.803 0.001 0.000 0.845 257 Q CB -0.056 28.683 28.738 0.002 0.000 0.907 257 Q HN 0.437 nan 8.270 nan 0.000 0.439 258 I N -0.220 120.354 120.570 0.006 0.000 2.361 258 I HA -0.249 3.934 4.170 0.022 0.000 0.251 258 I C 1.835 177.959 176.117 0.012 0.000 1.133 258 I CA 0.871 62.178 61.300 0.012 0.000 1.413 258 I CB -0.200 37.809 38.000 0.015 0.000 1.073 258 I HN 0.241 nan 8.210 nan 0.000 0.424 259 I N 0.444 121.017 120.570 0.006 0.000 2.252 259 I HA -0.268 3.916 4.170 0.022 0.000 0.245 259 I C 2.746 178.865 176.117 0.004 0.000 1.102 259 I CA 1.660 62.963 61.300 0.004 0.000 1.385 259 I CB -0.336 37.662 38.000 -0.003 0.000 1.064 259 I HN 0.296 nan 8.210 nan 0.000 0.414 260 S N 0.258 115.958 115.700 0.000 0.000 2.383 260 S HA -0.162 4.321 4.470 0.022 0.000 0.227 260 S C 1.776 176.376 174.600 -0.001 0.000 1.026 260 S CA 0.962 59.161 58.200 -0.002 0.000 0.981 260 S CB -0.456 62.742 63.200 -0.003 0.000 0.818 260 S HN 0.475 nan 8.310 nan 0.000 0.472 261 E N 1.623 121.824 120.200 0.001 0.000 2.107 261 E HA 0.054 4.417 4.350 0.022 0.000 0.191 261 E C 0.149 176.749 176.600 -0.001 0.000 0.982 261 E CA 0.520 56.920 56.400 0.000 0.000 0.809 261 E CB -0.077 29.625 29.700 0.003 0.000 0.756 261 E HN 0.495 nan 8.360 nan 0.000 0.459 262 N N 1.605 120.310 118.700 0.009 0.000 3.083 262 N HA 0.022 4.775 4.740 0.022 0.000 0.260 262 N C -0.473 175.047 175.510 0.017 0.000 1.163 262 N CA 0.242 53.301 53.050 0.015 0.000 1.060 262 N CB 1.068 39.583 38.487 0.046 0.000 1.345 262 N HN 0.057 nan 8.380 nan 0.000 0.515 263 T N -1.611 112.939 114.554 -0.008 0.000 3.268 263 T HA 0.142 4.505 4.350 0.022 0.000 0.258 263 T C 0.723 175.400 174.700 -0.039 0.000 0.966 263 T CA -0.505 61.590 62.100 -0.009 0.000 0.952 263 T CB 0.067 68.928 68.868 -0.011 0.000 1.132 263 T HN 0.164 nan 8.240 nan 0.000 0.536 264 Q N -0.817 118.933 119.800 -0.084 0.000 2.247 264 Q HA 0.360 4.713 4.340 0.022 0.000 0.211 264 Q C 0.255 176.058 176.000 -0.329 0.000 0.861 264 Q CA -0.023 55.659 55.803 -0.200 0.000 0.949 264 Q CB -0.345 28.238 28.738 -0.258 0.000 1.115 264 Q HN 0.588 nan 8.270 nan 0.000 0.507 265 Y N 0.350 120.617 120.300 -0.056 0.000 2.481 265 Y HA 0.303 4.866 4.550 0.022 0.000 0.247 265 Y C 0.746 176.609 175.900 -0.062 0.000 1.151 265 Y CA -0.052 58.002 58.100 -0.076 0.000 1.238 265 Y CB 1.120 39.512 38.460 -0.113 0.000 1.179 265 Y HN 0.255 nan 8.280 nan 0.000 0.524 266 S N -1.722 114.018 115.700 0.066 0.000 2.941 266 S HA 0.180 4.663 4.470 0.022 0.000 0.251 266 S C -0.156 174.449 174.600 0.007 0.000 1.029 266 S CA -0.550 57.670 58.200 0.034 0.000 1.062 266 S CB -0.573 62.644 63.200 0.027 0.000 0.977 266 S HN 0.303 nan 8.310 nan 0.000 0.552 267 N N 1.713 120.409 118.700 -0.007 0.000 2.727 267 N HA -0.197 4.556 4.740 0.022 0.000 0.249 267 N C 1.021 176.521 175.510 -0.016 0.000 1.048 267 N CA 1.309 54.349 53.050 -0.016 0.000 0.714 267 N CB -1.761 36.721 38.487 -0.008 0.000 0.959 267 N HN 1.295 nan 8.380 nan 0.000 0.544 268 G N -1.155 107.634 108.800 -0.020 0.000 2.205 268 G HA2 -0.333 3.640 3.960 0.022 0.000 0.261 268 G HA3 -0.333 3.640 3.960 0.022 0.000 0.261 268 G C 0.164 175.058 174.900 -0.010 0.000 0.980 268 G CA 0.373 45.463 45.100 -0.018 0.000 0.632 268 G HN 0.509 nan 8.290 nan 0.000 0.533 269 I N 2.899 123.465 120.570 -0.006 0.000 2.352 269 I HA 0.280 4.463 4.170 0.022 0.000 0.290 269 I C -1.873 174.242 176.117 -0.004 0.000 1.036 269 I CA -2.089 59.208 61.300 -0.005 0.000 1.336 269 I CB 1.165 39.163 38.000 -0.003 0.000 1.407 269 I HN -0.113 nan 8.210 nan 0.000 0.497 270 P HA 0.025 nan 4.420 nan 0.000 0.268 270 P C -0.200 177.095 177.300 -0.009 0.000 1.204 270 P CA -0.087 63.009 63.100 -0.006 0.000 0.768 270 P CB 0.719 32.414 31.700 -0.007 0.000 0.842 271 S N 1.682 117.376 115.700 -0.011 0.000 2.579 271 S HA 0.095 4.578 4.470 0.022 0.000 0.275 271 S C 0.882 175.465 174.600 -0.029 0.000 1.345 271 S CA -0.198 57.990 58.200 -0.021 0.000 1.031 271 S CB -0.114 63.072 63.200 -0.023 0.000 0.892 271 S HN 0.340 nan 8.310 nan 0.000 0.529 272 S N 3.346 119.021 115.700 -0.042 0.000 2.614 272 S HA 0.204 4.687 4.470 0.022 0.000 0.230 272 S C 0.599 175.155 174.600 -0.073 0.000 0.952 272 S CA -0.432 57.739 58.200 -0.049 0.000 0.949 272 S CB -0.519 62.652 63.200 -0.049 0.000 0.786 272 S HN 0.725 nan 8.310 nan 0.000 0.478 273 I N 2.772 123.295 120.570 -0.078 0.000 2.815 273 I HA -0.026 4.157 4.170 0.022 0.000 0.291 273 I C -0.138 175.937 176.117 -0.071 0.000 1.209 273 I CA 0.159 61.395 61.300 -0.106 0.000 1.431 273 I CB 0.419 38.372 38.000 -0.078 0.000 1.351 273 I HN -0.054 nan 8.210 nan 0.000 0.585 274 K N 8.498 128.851 120.400 -0.079 0.000 2.172 274 K HA 0.417 4.750 4.320 0.022 0.000 0.276 274 K C -0.623 176.025 176.600 0.081 0.000 1.013 274 K CA -0.360 55.947 56.287 0.034 0.000 0.913 274 K CB 1.425 34.020 32.500 0.159 0.000 1.055 274 K HN 0.539 nan 8.250 nan 0.000 0.461 275 I N 4.668 125.272 120.570 0.055 0.000 2.306 275 I HA 0.143 4.327 4.170 0.022 0.000 0.288 275 I C -0.087 176.054 176.117 0.039 0.000 1.036 275 I CA -0.628 60.695 61.300 0.038 0.000 1.221 275 I CB 0.567 38.571 38.000 0.007 0.000 1.385 275 I HN 0.203 nan 8.210 nan 0.000 0.472 276 I N 5.334 125.933 120.570 0.050 0.000 2.310 276 I HA 0.184 4.367 4.170 0.022 0.000 0.287 276 I C 0.545 176.662 176.117 -0.000 0.000 1.073 276 I CA -0.075 61.238 61.300 0.022 0.000 1.216 276 I CB 0.418 38.428 38.000 0.016 0.000 1.415 276 I HN 0.407 nan 8.210 nan 0.000 0.480 277 S N 6.563 122.252 115.700 -0.019 0.000 2.531 277 S HA 0.214 4.697 4.470 0.022 0.000 0.279 277 S C 0.411 175.001 174.600 -0.017 0.000 1.305 277 S CA -0.433 57.750 58.200 -0.027 0.000 1.058 277 S CB 0.637 63.800 63.200 -0.060 0.000 0.899 277 S HN 0.367 nan 8.310 nan 0.000 0.493 278 K N 2.927 123.320 120.400 -0.013 0.000 2.234 278 K HA 0.317 4.650 4.320 0.022 0.000 0.277 278 K C -0.628 175.949 176.600 -0.039 0.000 1.038 278 K CA -0.547 55.733 56.287 -0.012 0.000 0.888 278 K CB 0.780 33.280 32.500 0.000 0.000 1.091 278 K HN 0.441 nan 8.250 nan 0.000 0.467 279 I N 4.040 124.595 120.570 -0.025 0.000 2.278 279 I HA 0.052 4.235 4.170 0.022 0.000 0.296 279 I C 0.785 176.834 176.117 -0.114 0.000 1.121 279 I CA 0.435 61.700 61.300 -0.057 0.000 1.267 279 I CB 0.099 38.122 38.000 0.039 0.000 1.447 279 I HN 0.685 nan 8.210 nan 0.000 0.509 280 E N 4.163 124.224 120.200 -0.232 0.000 2.498 280 E HA 0.052 4.416 4.350 0.022 0.000 0.203 280 E C 0.157 176.568 176.600 -0.314 0.000 1.013 280 E CA -0.024 56.241 56.400 -0.225 0.000 0.927 280 E CB 0.572 30.184 29.700 -0.147 0.000 1.012 280 E HN 0.716 nan 8.360 nan 0.000 0.482 281 N N -0.483 117.980 118.700 -0.393 0.000 3.243 281 N HA 0.013 4.766 4.740 0.022 0.000 0.280 281 N C 0.226 175.614 175.510 -0.202 0.000 1.545 281 N CA -0.604 52.263 53.050 -0.305 0.000 0.854 281 N CB 0.805 39.018 38.487 -0.456 0.000 1.612 281 N HN -0.083 nan 8.380 nan 0.000 0.577 282 L N 0.429 121.571 121.223 -0.135 0.000 2.093 282 L HA 0.087 4.440 4.340 0.022 0.000 0.208 282 L C 2.220 179.036 176.870 -0.089 0.000 1.085 282 L CA 1.961 56.745 54.840 -0.093 0.000 0.755 282 L CB -0.836 41.187 42.059 -0.060 0.000 0.904 282 L HN 0.829 nan 8.230 nan 0.000 0.435 283 E N -0.505 119.630 120.200 -0.107 0.000 2.118 283 E HA -0.152 4.212 4.350 0.022 0.000 0.195 283 E C 2.140 178.691 176.600 -0.082 0.000 0.992 283 E CA 1.398 57.745 56.400 -0.087 0.000 0.804 283 E CB -0.692 28.951 29.700 -0.095 0.000 0.741 283 E HN 0.505 nan 8.360 nan 0.000 0.458 284 G N -0.326 108.401 108.800 -0.123 0.000 2.422 284 G HA2 -0.218 3.755 3.960 0.022 0.000 0.218 284 G HA3 -0.218 3.755 3.960 0.022 0.000 0.218 284 G C 1.663 176.580 174.900 0.028 0.000 1.146 284 G CA 1.009 46.066 45.100 -0.072 0.000 0.769 284 G HN 0.261 nan 8.290 nan 0.000 0.547 285 V N 1.038 120.946 119.914 -0.009 0.000 2.427 285 V HA -0.089 4.044 4.120 0.022 0.000 0.248 285 V C 2.733 178.841 176.094 0.023 0.000 1.051 285 V CA 1.216 63.516 62.300 -0.000 0.000 1.048 285 V CB -0.315 31.462 31.823 -0.077 0.000 0.666 285 V HN 0.386 nan 8.190 nan 0.000 0.456 286 I N 0.615 121.185 120.570 -0.000 0.000 2.252 286 I HA -0.152 4.031 4.170 0.022 0.000 0.245 286 I C 1.195 177.330 176.117 0.029 0.000 1.102 286 I CA 1.318 62.620 61.300 0.003 0.000 1.385 286 I CB -0.280 37.712 38.000 -0.013 0.000 1.064 286 I HN 0.379 nan 8.210 nan 0.000 0.414 287 N N 0.478 119.195 118.700 0.029 0.000 2.451 287 N HA 0.051 4.805 4.740 0.022 0.000 0.264 287 N C 0.975 176.507 175.510 0.037 0.000 1.167 287 N CA -0.021 53.041 53.050 0.021 0.000 0.898 287 N CB 0.286 38.766 38.487 -0.012 0.000 1.176 287 N HN 0.226 nan 8.380 nan 0.000 0.507 288 F N 1.916 121.833 119.950 -0.056 0.000 2.146 288 F HA -0.109 4.431 4.527 0.022 0.000 0.298 288 F C 1.594 177.366 175.800 -0.046 0.000 1.096 288 F CA 1.378 59.344 58.000 -0.057 0.000 1.275 288 F CB 0.319 39.282 39.000 -0.062 0.000 1.008 288 F HN -0.035 nan 8.300 nan 0.000 0.480 289 D N -0.107 120.323 120.400 0.049 0.000 2.117 289 D HA -0.185 4.468 4.640 0.022 0.000 0.197 289 D C 2.563 178.787 176.300 -0.127 0.000 0.987 289 D CA 1.841 55.821 54.000 -0.033 0.000 0.829 289 D CB -0.646 40.176 40.800 0.036 0.000 0.961 289 D HN 0.434 nan 8.370 nan 0.000 0.460 290 S N 0.359 116.002 115.700 -0.096 0.000 2.368 290 S HA -0.089 4.394 4.470 0.022 0.000 0.224 290 S C 2.296 176.811 174.600 -0.142 0.000 1.029 290 S CA 0.456 58.599 58.200 -0.095 0.000 0.988 290 S CB -0.627 62.538 63.200 -0.058 0.000 0.838 290 S HN 0.226 nan 8.310 nan 0.000 0.462 291 I N 1.213 121.666 120.570 -0.195 0.000 2.226 291 I HA -0.174 4.009 4.170 0.022 0.000 0.245 291 I C 2.903 178.836 176.117 -0.307 0.000 1.100 291 I CA 1.162 62.324 61.300 -0.230 0.000 1.374 291 I CB -0.547 37.306 38.000 -0.246 0.000 1.057 291 I HN 0.515 nan 8.210 nan 0.000 0.413 292 C N 0.171 119.175 119.300 -0.493 0.000 2.425 292 C HA -0.132 4.341 4.460 0.022 0.000 0.277 292 C C 3.193 178.043 174.990 -0.233 0.000 1.280 292 C CA 1.547 60.283 59.018 -0.470 0.000 1.744 292 C CB -0.887 26.455 27.740 -0.663 0.000 1.989 292 C HN 0.470 nan 8.230 nan 0.000 0.491 293 S N 0.210 115.802 115.700 -0.180 0.000 2.368 293 S HA -0.117 4.366 4.470 0.022 0.000 0.224 293 S C 1.712 176.259 174.600 -0.088 0.000 1.029 293 S CA 1.525 59.660 58.200 -0.107 0.000 0.988 293 S CB -0.291 62.860 63.200 -0.082 0.000 0.838 293 S HN 0.655 nan 8.310 nan 0.000 0.462 294 E N 1.726 121.869 120.200 -0.095 0.000 2.072 294 E HA 0.017 4.380 4.350 0.022 0.000 0.190 294 E C 1.160 177.721 176.600 -0.065 0.000 0.982 294 E CA 0.523 56.881 56.400 -0.070 0.000 0.803 294 E CB -0.083 29.577 29.700 -0.066 0.000 0.755 294 E HN 0.540 nan 8.360 nan 0.000 0.453 295 S N 0.092 115.740 115.700 -0.087 0.000 2.632 295 S HA 0.153 4.637 4.470 0.022 0.000 0.267 295 S C 0.535 175.104 174.600 -0.051 0.000 1.276 295 S CA -0.698 57.462 58.200 -0.067 0.000 0.998 295 S CB 1.192 64.341 63.200 -0.085 0.000 0.953 295 S HN -0.035 nan 8.310 nan 0.000 0.547 296 D N 1.032 121.420 120.400 -0.020 0.000 2.162 296 D HA 0.199 4.852 4.640 0.022 0.000 0.205 296 D C 0.965 177.267 176.300 0.003 0.000 0.964 296 D CA 1.174 55.175 54.000 0.002 0.000 0.847 296 D CB -0.187 40.634 40.800 0.036 0.000 0.988 296 D HN 0.723 nan 8.370 nan 0.000 0.480 297 G N -0.318 108.483 108.800 0.002 0.000 2.798 297 G HA2 0.578 4.551 3.960 0.022 0.000 0.286 297 G HA3 0.578 4.551 3.960 0.022 0.000 0.286 297 G C -1.332 173.554 174.900 -0.022 0.000 1.389 297 G CA -0.365 44.732 45.100 -0.005 0.000 0.894 297 G HN -0.088 nan 8.290 nan 0.000 0.488 298 I N 0.494 121.061 120.570 -0.006 0.000 2.619 298 I HA 0.435 4.618 4.170 0.022 0.000 0.292 298 I C -0.590 175.539 176.117 0.021 0.000 1.100 298 I CA -0.628 60.682 61.300 0.017 0.000 1.043 298 I CB 1.984 40.039 38.000 0.091 0.000 1.239 298 I HN 0.500 nan 8.210 nan 0.000 0.420 299 M N 5.905 125.515 119.600 0.016 0.000 2.227 299 M HA 0.429 4.922 4.480 0.022 0.000 0.335 299 M C -1.171 175.139 176.300 0.018 0.000 1.053 299 M CA -0.720 54.583 55.300 0.004 0.000 0.973 299 M CB 1.546 34.138 32.600 -0.013 0.000 1.623 299 M HN 0.281 nan 8.290 nan 0.000 0.434 300 V N 5.401 125.320 119.914 0.009 0.000 2.326 300 V HA 0.198 4.331 4.120 0.022 0.000 0.249 300 V C 0.603 176.689 176.094 -0.013 0.000 1.114 300 V CA -0.315 61.982 62.300 -0.005 0.000 1.028 300 V CB -0.110 31.700 31.823 -0.023 0.000 1.170 300 V HN 0.877 nan 8.190 nan 0.000 0.494 301 A N 5.527 128.338 122.820 -0.015 0.000 2.805 301 A HA 0.306 4.639 4.320 0.022 0.000 0.301 301 A C 1.448 179.023 177.584 -0.015 0.000 1.557 301 A CA -0.315 51.715 52.037 -0.012 0.000 1.254 301 A CB -0.322 18.673 19.000 -0.009 0.000 1.114 301 A HN 0.858 nan 8.150 nan 0.000 0.553 302 R N 1.642 122.136 120.500 -0.011 0.000 2.148 302 R HA -0.081 4.272 4.340 0.022 0.000 0.227 302 R C 2.307 178.607 176.300 0.000 0.000 1.103 302 R CA 1.345 57.440 56.100 -0.009 0.000 0.983 302 R CB -0.132 30.166 30.300 -0.003 0.000 0.874 302 R HN 0.695 nan 8.270 nan 0.000 0.451 303 G N 1.478 110.283 108.800 0.007 0.000 2.545 303 G HA2 -0.297 3.676 3.960 0.022 0.000 0.217 303 G HA3 -0.297 3.676 3.960 0.022 0.000 0.217 303 G C 0.931 175.843 174.900 0.021 0.000 1.218 303 G CA 1.281 46.391 45.100 0.016 0.000 0.787 303 G HN 0.211 nan 8.290 nan 0.000 0.571 304 D N 0.195 120.611 120.400 0.026 0.000 2.149 304 D HA 0.001 4.654 4.640 0.022 0.000 0.201 304 D C 2.687 178.997 176.300 0.015 0.000 0.972 304 D CA 0.231 54.256 54.000 0.042 0.000 0.835 304 D CB -0.141 40.706 40.800 0.079 0.000 0.966 304 D HN 0.257 nan 8.370 nan 0.000 0.476 305 L N 0.834 122.049 121.223 -0.014 0.000 2.042 305 L HA -0.129 4.224 4.340 0.022 0.000 0.210 305 L C 2.540 179.401 176.870 -0.015 0.000 1.076 305 L CA 1.444 56.264 54.840 -0.032 0.000 0.749 305 L CB -0.628 41.403 42.059 -0.047 0.000 0.893 305 L HN 0.094 nan 8.230 nan 0.000 0.432 306 G N -0.651 108.148 108.800 -0.002 0.000 2.462 306 G HA2 -0.262 3.712 3.960 0.022 0.000 0.220 306 G HA3 -0.262 3.712 3.960 0.022 0.000 0.220 306 G C 1.484 176.391 174.900 0.013 0.000 1.121 306 G CA 0.614 45.718 45.100 0.007 0.000 0.758 306 G HN 0.179 nan 8.290 nan 0.000 0.559 307 M N 0.154 119.765 119.600 0.019 0.000 2.447 307 M HA 0.181 4.674 4.480 0.022 0.000 0.264 307 M C 2.045 178.360 176.300 0.025 0.000 1.095 307 M CA 0.563 55.879 55.300 0.027 0.000 1.125 307 M CB -0.364 32.259 32.600 0.039 0.000 1.389 307 M HN 0.167 nan 8.290 nan 0.000 0.459 308 E N 0.825 121.034 120.200 0.016 0.000 2.132 308 E HA 0.218 4.582 4.350 0.022 0.000 0.193 308 E C 1.000 177.597 176.600 -0.005 0.000 0.951 308 E CA 0.398 56.803 56.400 0.009 0.000 0.843 308 E CB 0.433 30.129 29.700 -0.008 0.000 0.807 308 E HN 0.534 nan 8.360 nan 0.000 0.467 309 I N -0.212 120.349 120.570 -0.016 0.000 2.707 309 I HA 0.439 4.622 4.170 0.022 0.000 0.309 309 I C -2.478 173.634 176.117 -0.008 0.000 1.001 309 I CA -2.719 58.569 61.300 -0.020 0.000 1.129 309 I CB 1.385 39.361 38.000 -0.041 0.000 1.308 309 I HN -0.280 nan 8.210 nan 0.000 0.466 310 P HA 0.203 nan 4.420 nan 0.000 0.272 310 P C -2.197 175.112 177.300 0.015 0.000 1.230 310 P CA -1.385 61.719 63.100 0.007 0.000 0.788 310 P CB -0.080 31.625 31.700 0.008 0.000 0.949 311 P HA -0.165 nan 4.420 nan 0.000 0.219 311 P C 0.934 178.282 177.300 0.080 0.000 1.146 311 P CA 1.571 64.696 63.100 0.042 0.000 0.808 311 P CB 0.033 31.755 31.700 0.035 0.000 0.779 312 E N 0.248 120.497 120.200 0.082 0.000 2.204 312 E HA -0.153 4.210 4.350 0.022 0.000 0.195 312 E C 1.892 178.585 176.600 0.154 0.000 0.990 312 E CA 1.105 57.594 56.400 0.149 0.000 0.821 312 E CB -0.500 29.264 29.700 0.106 0.000 0.750 312 E HN 0.184 nan 8.360 nan 0.000 0.477 313 K N 0.018 120.433 120.400 0.024 0.000 2.365 313 K HA 0.102 4.435 4.320 0.022 0.000 0.197 313 K C 1.566 178.075 176.600 -0.151 0.000 1.042 313 K CA 0.173 56.399 56.287 -0.101 0.000 0.987 313 K CB 0.138 32.586 32.500 -0.086 0.000 0.779 313 K HN 0.059 nan 8.250 nan 0.000 0.484 314 I N 0.858 121.409 120.570 -0.032 0.000 2.226 314 I HA -0.256 3.927 4.170 0.022 0.000 0.245 314 I C 1.976 178.072 176.117 -0.035 0.000 1.100 314 I CA 1.390 62.673 61.300 -0.028 0.000 1.374 314 I CB -0.784 37.232 38.000 0.027 0.000 1.057 314 I HN 0.163 nan 8.210 nan 0.000 0.413 315 F N 0.736 120.660 119.950 -0.043 0.000 2.216 315 F HA -0.098 4.442 4.527 0.022 0.000 0.300 315 F C 2.202 177.968 175.800 -0.056 0.000 1.085 315 F CA 1.008 58.981 58.000 -0.045 0.000 1.326 315 F CB -1.461 37.517 39.000 -0.037 0.000 1.027 315 F HN -0.178 nan 8.300 nan 0.000 0.497 316 V N 1.456 120.650 119.914 -1.200 0.000 2.307 316 V HA -0.194 3.940 4.120 0.022 0.000 0.245 316 V C 3.018 178.851 176.094 -0.434 0.000 1.045 316 V CA 1.721 63.475 62.300 -0.910 0.000 1.024 316 V CB -1.619 29.710 31.823 -0.824 0.000 0.651 316 V HN 0.544 nan 8.190 nan 0.000 0.449 317 A N -0.605 122.010 122.820 -0.341 0.000 1.908 317 A HA -0.330 4.003 4.320 0.022 0.000 0.218 317 A C 2.287 179.734 177.584 -0.230 0.000 1.181 317 A CA 2.343 54.227 52.037 -0.256 0.000 0.627 317 A CB -0.590 18.293 19.000 -0.194 0.000 0.818 317 A HN 0.607 nan 8.150 nan 0.000 0.445 318 Q N -0.328 119.371 119.800 -0.168 0.000 2.020 318 Q HA -0.207 4.147 4.340 0.022 0.000 0.202 318 Q C 2.055 177.986 176.000 -0.116 0.000 0.982 318 Q CA 1.914 57.651 55.803 -0.111 0.000 0.838 318 Q CB -0.149 28.565 28.738 -0.040 0.000 0.899 318 Q HN 0.686 nan 8.270 nan 0.000 0.423 319 K N -0.457 119.879 120.400 -0.106 0.000 2.057 319 K HA -0.125 4.208 4.320 0.022 0.000 0.207 319 K C 2.236 178.762 176.600 -0.122 0.000 1.049 319 K CA 1.396 57.636 56.287 -0.079 0.000 0.931 319 K CB -0.104 32.376 32.500 -0.033 0.000 0.714 319 K HN 0.289 nan 8.250 nan 0.000 0.440 320 C N 0.632 119.822 119.300 -0.184 0.000 2.466 320 C HA -0.001 4.472 4.460 0.022 0.000 0.278 320 C C 2.608 177.429 174.990 -0.281 0.000 1.288 320 C CA 0.552 59.445 59.018 -0.209 0.000 1.722 320 C CB -0.473 27.125 27.740 -0.236 0.000 2.017 320 C HN 0.475 nan 8.230 nan 0.000 0.488 321 M N 0.019 119.385 119.600 -0.390 0.000 2.132 321 M HA -0.084 4.409 4.480 0.022 0.000 0.263 321 M C 2.033 178.214 176.300 -0.198 0.000 1.065 321 M CA 1.753 56.703 55.300 -0.583 0.000 1.122 321 M CB -0.409 31.797 32.600 -0.657 0.000 1.365 321 M HN 0.356 nan 8.290 nan 0.000 0.411 322 I N -0.703 119.796 120.570 -0.119 0.000 2.163 322 I HA -0.316 3.867 4.170 0.022 0.000 0.243 322 I C 2.729 178.828 176.117 -0.030 0.000 1.085 322 I CA 1.304 62.579 61.300 -0.041 0.000 1.347 322 I CB -0.410 37.567 38.000 -0.039 0.000 1.044 322 I HN 0.295 nan 8.210 nan 0.000 0.408 323 S N 0.598 116.265 115.700 -0.056 0.000 2.370 323 S HA -0.216 4.267 4.470 0.022 0.000 0.226 323 S C 2.015 176.602 174.600 -0.022 0.000 1.033 323 S CA 1.535 59.709 58.200 -0.042 0.000 1.011 323 S CB -0.105 63.062 63.200 -0.055 0.000 0.852 323 S HN 0.323 nan 8.310 nan 0.000 0.457 324 K N -0.201 120.193 120.400 -0.010 0.000 2.148 324 K HA -0.011 4.322 4.320 0.022 0.000 0.204 324 K C 2.285 178.951 176.600 0.110 0.000 1.050 324 K CA 1.280 57.608 56.287 0.069 0.000 0.942 324 K CB -0.307 32.285 32.500 0.154 0.000 0.724 324 K HN 0.422 nan 8.250 nan 0.000 0.446 325 C N 0.967 120.341 119.300 0.124 0.000 2.450 325 C HA -0.028 4.445 4.460 0.022 0.000 0.279 325 C C 2.086 177.085 174.990 0.014 0.000 1.335 325 C CA 0.602 59.673 59.018 0.089 0.000 1.749 325 C CB -1.200 26.604 27.740 0.106 0.000 1.963 325 C HN 0.530 nan 8.230 nan 0.000 0.501 326 N N 0.660 119.356 118.700 -0.006 0.000 2.142 326 N HA -0.109 4.644 4.740 0.022 0.000 0.186 326 N C 1.576 177.037 175.510 -0.081 0.000 1.023 326 N CA 1.079 54.102 53.050 -0.046 0.000 0.852 326 N CB -0.086 38.375 38.487 -0.043 0.000 0.998 326 N HN 0.285 nan 8.380 nan 0.000 0.424 327 V N 1.331 121.211 119.914 -0.057 0.000 2.358 327 V HA -0.153 3.980 4.120 0.022 0.000 0.246 327 V C 2.262 178.315 176.094 -0.069 0.000 1.047 327 V CA 1.796 64.054 62.300 -0.070 0.000 1.035 327 V CB -0.702 31.099 31.823 -0.037 0.000 0.658 327 V HN 0.345 nan 8.190 nan 0.000 0.452 328 A N -0.519 122.279 122.820 -0.036 0.000 2.119 328 A HA 0.278 4.611 4.320 0.022 0.000 0.217 328 A C 2.017 179.571 177.584 -0.051 0.000 1.153 328 A CA 1.192 53.208 52.037 -0.036 0.000 0.692 328 A CB -0.632 18.357 19.000 -0.019 0.000 0.799 328 A HN 1.302 nan 8.150 nan 0.000 0.458 329 G N -0.948 107.811 108.800 -0.068 0.000 2.160 329 G HA2 -0.244 3.729 3.960 0.022 0.000 0.244 329 G HA3 -0.244 3.729 3.960 0.022 0.000 0.244 329 G C -0.000 174.878 174.900 -0.036 0.000 1.022 329 G CA 0.596 45.652 45.100 -0.073 0.000 0.741 329 G HN 0.588 nan 8.290 nan 0.000 0.508 330 K N 0.897 121.282 120.400 -0.025 0.000 2.270 330 K HA 0.501 4.834 4.320 0.022 0.000 0.255 330 K C -2.400 174.198 176.600 -0.002 0.000 0.936 330 K CA -2.129 54.151 56.287 -0.012 0.000 0.809 330 K CB 2.622 35.109 32.500 -0.021 0.000 1.131 330 K HN 0.018 nan 8.250 nan 0.000 0.427 331 P HA 0.000 nan 4.420 nan 0.000 0.268 331 P C -0.776 176.523 177.300 -0.002 0.000 1.205 331 P CA -0.262 62.837 63.100 -0.001 0.000 0.771 331 P CB 0.992 32.690 31.700 -0.003 0.000 0.858 332 V N 3.950 123.863 119.914 -0.001 0.000 2.769 332 V HA 0.454 4.587 4.120 0.022 0.000 0.312 332 V C -0.794 175.291 176.094 -0.014 0.000 1.061 332 V CA -0.874 61.430 62.300 0.008 0.000 0.931 332 V CB 2.449 34.290 31.823 0.031 0.000 1.010 332 V HN 0.250 nan 8.190 nan 0.000 0.433 333 V N 4.531 124.435 119.914 -0.017 0.000 2.487 333 V HA 0.522 4.655 4.120 0.022 0.000 0.298 333 V C -0.030 176.052 176.094 -0.020 0.000 1.028 333 V CA -0.466 61.815 62.300 -0.032 0.000 0.860 333 V CB 2.012 33.802 31.823 -0.055 0.000 0.991 333 V HN 0.944 nan 8.190 nan 0.000 0.427 334 T N 4.262 118.804 114.554 -0.020 0.000 2.749 334 T HA 0.779 5.143 4.350 0.022 0.000 0.287 334 T C 0.026 174.717 174.700 -0.015 0.000 0.970 334 T CA -0.201 61.890 62.100 -0.015 0.000 0.980 334 T CB 1.442 70.303 68.868 -0.011 0.000 0.924 334 T HN 1.014 nan 8.240 nan 0.000 0.456 335 A N 2.623 125.436 122.820 -0.012 0.000 2.515 335 A HA 0.930 5.264 4.320 0.022 0.000 0.296 335 A C -0.276 177.306 177.584 -0.003 0.000 1.094 335 A CA -0.922 51.109 52.037 -0.010 0.000 0.718 335 A CB 1.052 20.044 19.000 -0.013 0.000 1.307 335 A HN 0.864 nan 8.150 nan 0.000 0.408 336 T N 1.343 115.897 114.554 -0.000 0.000 0.575 336 T HA -0.078 4.285 4.350 0.022 0.000 0.770 336 T C -0.046 174.658 174.700 0.007 0.000 0.992 336 T CA 0.651 62.755 62.100 0.006 0.000 4.059 336 T CB -1.305 67.568 68.868 0.008 0.000 2.293 336 T HN 1.590 nan 8.240 nan 0.000 0.396 337 Q N -0.436 119.370 119.800 0.009 0.000 2.481 337 Q HA -0.281 4.072 4.340 0.022 0.000 0.272 337 Q C 1.121 177.124 176.000 0.006 0.000 1.157 337 Q CA 1.377 57.185 55.803 0.009 0.000 0.935 337 Q CB -1.261 27.484 28.738 0.011 0.000 1.338 337 Q HN 0.832 nan 8.270 nan 0.000 0.494 338 M N -0.250 119.352 119.600 0.004 0.000 2.388 338 M HA 0.039 4.532 4.480 0.022 0.000 0.265 338 M C 0.578 176.879 176.300 0.001 0.000 1.088 338 M CA 1.447 56.749 55.300 0.002 0.000 1.134 338 M CB 0.650 33.250 32.600 0.000 0.000 1.384 338 M HN 0.335 nan 8.290 nan 0.000 0.447 339 L N -1.019 120.206 121.223 0.003 0.000 3.132 339 L HA 0.199 4.552 4.340 0.022 0.000 0.333 339 L C 0.697 177.571 176.870 0.007 0.000 1.293 339 L CA -0.205 54.636 54.840 0.002 0.000 0.809 339 L CB 0.249 42.310 42.059 0.003 0.000 1.244 339 L HN 0.090 nan 8.230 nan 0.000 0.586 340 E N 0.651 120.856 120.200 0.008 0.000 2.265 340 E HA -0.171 4.192 4.350 0.022 0.000 0.196 340 E C 2.007 178.617 176.600 0.016 0.000 0.996 340 E CA 1.488 57.896 56.400 0.014 0.000 0.832 340 E CB 0.331 30.040 29.700 0.014 0.000 0.756 340 E HN 0.608 nan 8.360 nan 0.000 0.491 341 S N 0.150 115.854 115.700 0.007 0.000 2.447 341 S HA -0.094 4.389 4.470 0.022 0.000 0.233 341 S C 1.849 176.450 174.600 0.001 0.000 1.006 341 S CA 0.593 58.795 58.200 0.003 0.000 0.957 341 S CB -0.162 63.031 63.200 -0.011 0.000 0.773 341 S HN 0.208 nan 8.310 nan 0.000 0.507 342 M N 0.697 120.299 119.600 0.004 0.000 2.686 342 M HA 0.182 4.675 4.480 0.022 0.000 0.246 342 M C 1.491 177.854 176.300 0.106 0.000 1.096 342 M CA 0.592 55.897 55.300 0.008 0.000 1.076 342 M CB -0.626 31.979 32.600 0.008 0.000 1.504 342 M HN 0.366 nan 8.290 nan 0.000 0.524 343 I N 0.338 120.965 120.570 0.094 0.000 2.394 343 I HA -0.274 3.909 4.170 0.022 0.000 0.251 343 I C 1.931 178.164 176.117 0.193 0.000 1.136 343 I CA 1.471 62.844 61.300 0.123 0.000 1.425 343 I CB -0.173 37.866 38.000 0.065 0.000 1.079 343 I HN 0.286 nan 8.210 nan 0.000 0.425 344 K N -0.250 120.244 120.400 0.156 0.000 2.373 344 K HA 0.159 4.492 4.320 0.022 0.000 0.200 344 K C 0.272 176.968 176.600 0.161 0.000 1.054 344 K CA 0.067 56.460 56.287 0.177 0.000 1.065 344 K CB 0.675 33.228 32.500 0.089 0.000 0.886 344 K HN 0.294 nan 8.250 nan 0.000 0.546 345 S N -1.296 114.382 115.700 -0.037 0.000 2.618 345 S HA 0.230 4.713 4.470 0.022 0.000 0.277 345 S C 0.066 174.147 174.600 -0.866 0.000 1.138 345 S CA -0.952 57.025 58.200 -0.371 0.000 0.844 345 S CB 1.538 64.626 63.200 -0.187 0.000 1.127 345 S HN 0.074 nan 8.310 nan 0.000 0.474 346 N N 0.425 118.558 118.700 -0.944 0.000 2.409 346 N HA -0.003 4.750 4.740 0.022 0.000 0.179 346 N C 0.081 175.387 175.510 -0.340 0.000 1.032 346 N CA 0.325 52.892 53.050 -0.805 0.000 0.898 346 N CB 0.085 38.274 38.487 -0.497 0.000 0.971 346 N HN 0.653 nan 8.380 nan 0.000 0.441 347 R N 0.406 120.758 120.500 -0.247 0.000 2.744 347 R HA 0.549 4.902 4.340 0.022 0.000 0.279 347 R C -2.937 173.303 176.300 -0.100 0.000 0.977 347 R CA -1.741 54.280 56.100 -0.131 0.000 0.906 347 R CB 1.619 31.861 30.300 -0.097 0.000 1.197 347 R HN -0.142 nan 8.270 nan 0.000 0.463 348 P HA 0.114 nan 4.420 nan 0.000 0.281 348 P C -0.437 176.841 177.300 -0.036 0.000 1.281 348 P CA -0.441 62.633 63.100 -0.043 0.000 0.811 348 P CB 0.928 32.611 31.700 -0.028 0.000 1.154 349 T N -2.048 112.490 114.554 -0.027 0.000 2.868 349 T HA 0.267 4.630 4.350 0.022 0.000 0.292 349 T C 1.251 175.939 174.700 -0.021 0.000 1.028 349 T CA -0.389 61.697 62.100 -0.023 0.000 1.059 349 T CB 0.559 69.416 68.868 -0.018 0.000 0.991 349 T HN 0.178 nan 8.240 nan 0.000 0.531 350 R N 0.785 121.273 120.500 -0.020 0.000 2.189 350 R HA 0.157 4.510 4.340 0.022 0.000 0.223 350 R C 2.558 178.846 176.300 -0.020 0.000 1.092 350 R CA 1.218 57.306 56.100 -0.020 0.000 0.989 350 R CB -0.837 29.451 30.300 -0.020 0.000 0.876 350 R HN 0.842 nan 8.270 nan 0.000 0.457 351 A N 0.474 123.283 122.820 -0.019 0.000 1.968 351 A HA -0.117 4.216 4.320 0.022 0.000 0.217 351 A C 1.725 179.299 177.584 -0.016 0.000 1.169 351 A CA 1.136 53.161 52.037 -0.020 0.000 0.638 351 A CB -0.162 18.827 19.000 -0.019 0.000 0.812 351 A HN 0.306 nan 8.150 nan 0.000 0.446 352 E N -0.534 119.657 120.200 -0.014 0.000 2.152 352 E HA -0.096 4.267 4.350 0.022 0.000 0.192 352 E C 1.974 178.567 176.600 -0.011 0.000 0.983 352 E CA 1.037 57.431 56.400 -0.010 0.000 0.818 352 E CB -0.248 29.446 29.700 -0.010 0.000 0.758 352 E HN 0.635 nan 8.360 nan 0.000 0.467 353 M N 0.488 120.080 119.600 -0.013 0.000 2.080 353 M HA -0.163 4.331 4.480 0.022 0.000 0.260 353 M C 2.657 178.949 176.300 -0.012 0.000 1.068 353 M CA 2.008 57.300 55.300 -0.012 0.000 1.109 353 M CB -0.512 32.080 32.600 -0.014 0.000 1.342 353 M HN 0.221 nan 8.290 nan 0.000 0.405 354 T N -2.786 111.759 114.554 -0.015 0.000 2.942 354 T HA -0.119 4.244 4.350 0.022 0.000 0.265 354 T C 1.359 176.050 174.700 -0.015 0.000 1.062 354 T CA 1.485 63.574 62.100 -0.017 0.000 1.139 354 T CB -0.398 68.456 68.868 -0.025 0.000 0.883 354 T HN 0.288 nan 8.240 nan 0.000 0.468 355 D N 1.261 121.653 120.400 -0.012 0.000 2.104 355 D HA -0.097 4.556 4.640 0.022 0.000 0.194 355 D C 2.092 178.390 176.300 -0.003 0.000 0.994 355 D CA 1.093 55.089 54.000 -0.007 0.000 0.830 355 D CB -0.436 40.362 40.800 -0.004 0.000 0.959 355 D HN 0.314 nan 8.370 nan 0.000 0.452 356 V N 0.762 120.673 119.914 -0.004 0.000 2.295 356 V HA -0.197 3.936 4.120 0.022 0.000 0.246 356 V C 2.621 178.714 176.094 -0.003 0.000 1.049 356 V CA 1.820 64.119 62.300 -0.002 0.000 1.024 356 V CB -1.046 30.777 31.823 -0.001 0.000 0.648 356 V HN 0.336 nan 8.190 nan 0.000 0.447 357 A N 0.382 123.199 122.820 -0.005 0.000 1.908 357 A HA -0.250 4.083 4.320 0.022 0.000 0.218 357 A C 2.070 179.649 177.584 -0.010 0.000 1.181 357 A CA 2.145 54.178 52.037 -0.007 0.000 0.627 357 A CB -0.697 18.297 19.000 -0.009 0.000 0.818 357 A HN 0.592 nan 8.150 nan 0.000 0.445 358 N N 0.136 118.831 118.700 -0.009 0.000 2.309 358 N HA -0.051 4.702 4.740 0.022 0.000 0.182 358 N C 1.848 177.357 175.510 -0.002 0.000 1.018 358 N CA 1.270 54.315 53.050 -0.007 0.000 0.876 358 N CB -0.426 38.057 38.487 -0.007 0.000 0.972 358 N HN 0.488 nan 8.380 nan 0.000 0.434 359 A N 0.651 123.471 122.820 -0.001 0.000 1.898 359 A HA -0.060 4.273 4.320 0.022 0.000 0.216 359 A C 2.476 180.058 177.584 -0.004 0.000 1.181 359 A CA 1.123 53.160 52.037 -0.001 0.000 0.620 359 A CB -0.621 18.378 19.000 -0.001 0.000 0.819 359 A HN 0.093 nan 8.150 nan 0.000 0.442 360 V N 0.058 119.969 119.914 -0.005 0.000 2.358 360 V HA -0.205 3.928 4.120 0.022 0.000 0.246 360 V C 2.494 178.580 176.094 -0.014 0.000 1.047 360 V CA 1.752 64.049 62.300 -0.004 0.000 1.035 360 V CB -0.693 31.130 31.823 0.000 0.000 0.658 360 V HN 0.557 nan 8.190 nan 0.000 0.452 361 L N -0.207 121.004 121.223 -0.020 0.000 2.201 361 L HA -0.142 4.212 4.340 0.022 0.000 0.212 361 L C 2.187 179.043 176.870 -0.025 0.000 1.105 361 L CA 1.146 55.968 54.840 -0.031 0.000 0.775 361 L CB -0.642 41.399 42.059 -0.030 0.000 0.913 361 L HN 0.336 nan 8.230 nan 0.000 0.440 362 D N 0.249 120.641 120.400 -0.014 0.000 2.219 362 D HA -0.053 4.600 4.640 0.022 0.000 0.205 362 D C 1.586 177.876 176.300 -0.016 0.000 0.970 362 D CA 1.372 55.366 54.000 -0.011 0.000 0.851 362 D CB 0.120 40.918 40.800 -0.004 0.000 0.943 362 D HN 0.403 nan 8.370 nan 0.000 0.488 363 G N 0.127 108.919 108.800 -0.014 0.000 2.145 363 G HA2 -0.197 3.776 3.960 0.022 0.000 0.145 363 G HA3 -0.197 3.776 3.960 0.022 0.000 0.145 363 G C 0.171 175.068 174.900 -0.005 0.000 1.017 363 G CA 0.144 45.238 45.100 -0.010 0.000 0.682 363 G HN 0.321 nan 8.290 nan 0.000 0.504 364 S N -0.314 115.383 115.700 -0.005 0.000 2.510 364 S HA 0.390 4.873 4.470 0.022 0.000 0.279 364 S C 1.434 176.033 174.600 -0.001 0.000 1.284 364 S CA 0.610 58.807 58.200 -0.005 0.000 1.059 364 S CB 0.561 63.756 63.200 -0.008 0.000 0.901 364 S HN 0.293 nan 8.310 nan 0.000 0.491 365 D N 2.625 123.022 120.400 -0.004 0.000 2.123 365 D HA 0.067 4.720 4.640 0.022 0.000 0.200 365 D C 0.146 176.437 176.300 -0.015 0.000 0.976 365 D CA 0.947 54.944 54.000 -0.004 0.000 0.831 365 D CB 0.167 40.962 40.800 -0.008 0.000 0.974 365 D HN 0.452 nan 8.370 nan 0.000 0.469 366 C N 0.142 119.425 119.300 -0.028 0.000 2.614 366 C HA 0.734 5.207 4.460 0.022 0.000 0.320 366 C C -0.382 174.589 174.990 -0.031 0.000 1.200 366 C CA -1.145 57.849 59.018 -0.041 0.000 1.700 366 C CB 1.586 29.280 27.740 -0.077 0.000 2.275 366 C HN 0.142 nan 8.230 nan 0.000 0.492 367 V N 0.814 120.711 119.914 -0.028 0.000 2.656 367 V HA 0.723 4.857 4.120 0.022 0.000 0.307 367 V C -0.698 175.381 176.094 -0.025 0.000 1.051 367 V CA -0.583 61.704 62.300 -0.021 0.000 0.893 367 V CB 1.592 33.409 31.823 -0.010 0.000 0.999 367 V HN 0.996 nan 8.190 nan 0.000 0.426 368 M N 4.715 124.301 119.600 -0.023 0.000 2.528 368 M HA 0.711 5.204 4.480 0.022 0.000 0.321 368 M C -1.832 174.460 176.300 -0.013 0.000 1.153 368 M CA -0.788 54.498 55.300 -0.024 0.000 0.951 368 M CB 2.080 34.663 32.600 -0.029 0.000 1.705 368 M HN 0.765 nan 8.290 nan 0.000 0.451 369 L N 2.490 123.706 121.223 -0.012 0.000 2.341 369 L HA 0.478 4.831 4.340 0.022 0.000 0.278 369 L C 0.010 176.877 176.870 -0.005 0.000 1.005 369 L CA -0.369 54.467 54.840 -0.007 0.000 0.818 369 L CB 2.057 44.111 42.059 -0.009 0.000 1.259 369 L HN 0.818 nan 8.230 nan 0.000 0.418 370 S N 1.342 117.043 115.700 0.001 0.000 2.910 370 S HA 0.119 4.602 4.470 0.022 0.000 0.167 370 S C 1.566 176.171 174.600 0.009 0.000 0.681 370 S CA 0.504 58.708 58.200 0.007 0.000 0.828 370 S CB -0.085 63.123 63.200 0.013 0.000 0.739 370 S HN 0.882 nan 8.310 nan 0.000 0.611 371 G N 1.014 109.822 108.800 0.014 0.000 2.534 371 G HA2 -0.069 3.905 3.960 0.022 0.000 0.217 371 G HA3 -0.069 3.905 3.960 0.022 0.000 0.217 371 G C 1.009 175.913 174.900 0.007 0.000 1.128 371 G CA 0.578 45.687 45.100 0.013 0.000 0.784 371 G HN 0.448 nan 8.290 nan 0.000 0.542 372 E N 0.421 120.625 120.200 0.006 0.000 2.077 372 E HA -0.087 4.276 4.350 0.022 0.000 0.193 372 E C 2.834 179.423 176.600 -0.018 0.000 0.989 372 E CA 1.841 58.246 56.400 0.009 0.000 0.800 372 E CB -0.249 29.457 29.700 0.010 0.000 0.746 372 E HN 0.551 nan 8.360 nan 0.000 0.452 373 T N -1.862 112.670 114.554 -0.037 0.000 2.983 373 T HA 0.252 4.616 4.350 0.022 0.000 0.250 373 T C 2.095 176.746 174.700 -0.081 0.000 1.037 373 T CA 0.492 62.544 62.100 -0.081 0.000 1.142 373 T CB -0.247 68.579 68.868 -0.070 0.000 0.876 373 T HN 0.136 nan 8.240 nan 0.000 0.455 374 A N 2.685 125.481 122.820 -0.041 0.000 1.854 374 A HA 0.029 4.362 4.320 0.022 0.000 0.214 374 A C 2.218 179.781 177.584 -0.034 0.000 1.192 374 A CA 1.341 53.360 52.037 -0.029 0.000 0.611 374 A CB -0.455 18.547 19.000 0.003 0.000 0.832 374 A HN 0.504 nan 8.150 nan 0.000 0.442 375 N N -0.609 118.077 118.700 -0.024 0.000 2.197 375 N HA 0.128 4.882 4.740 0.022 0.000 0.201 375 N C 0.813 176.307 175.510 -0.027 0.000 1.148 375 N CA 0.653 53.689 53.050 -0.024 0.000 0.883 375 N CB 0.283 38.766 38.487 -0.008 0.000 1.012 375 N HN 0.389 nan 8.380 nan 0.000 0.507 376 G N -0.139 108.645 108.800 -0.026 0.000 2.634 376 G HA2 0.412 4.385 3.960 0.022 0.000 0.255 376 G HA3 0.412 4.385 3.960 0.022 0.000 0.255 376 G C 0.629 175.493 174.900 -0.060 0.000 1.205 376 G CA 0.015 45.112 45.100 -0.004 0.000 0.884 376 G HN 0.146 nan 8.290 nan 0.000 0.549 377 A N -0.444 122.334 122.820 -0.070 0.000 2.308 377 A HA 0.510 4.843 4.320 0.022 0.000 0.217 377 A C 0.088 177.262 177.584 -0.684 0.000 1.216 377 A CA 0.025 51.854 52.037 -0.347 0.000 0.864 377 A CB 0.014 18.766 19.000 -0.414 0.000 0.902 377 A HN 0.449 nan 8.150 nan 0.000 0.499 378 F N -0.909 119.034 119.950 -0.012 0.000 2.646 378 F HA 0.323 4.864 4.527 0.023 0.000 0.336 378 F C -2.222 173.541 175.800 -0.062 0.000 1.437 378 F CA -1.647 56.360 58.000 0.012 0.000 1.142 378 F CB 1.441 40.461 39.000 0.034 0.000 1.530 378 F HN -0.003 nan 8.300 nan 0.000 0.591 379 P HA -0.056 nan 4.420 nan 0.000 0.218 379 P C 1.498 178.649 177.300 -0.249 0.000 1.152 379 P CA 1.254 64.183 63.100 -0.285 0.000 0.826 379 P CB 0.066 31.423 31.700 -0.573 0.000 0.790 380 F N 0.267 120.262 119.950 0.074 0.000 2.206 380 F HA -0.068 4.472 4.527 0.022 0.000 0.298 380 F C 2.053 177.897 175.800 0.073 0.000 1.090 380 F CA 1.138 59.176 58.000 0.063 0.000 1.323 380 F CB -1.296 37.738 39.000 0.055 0.000 1.028 380 F HN -0.087 nan 8.300 nan 0.000 0.492 381 D N 0.500 121.066 120.400 0.277 0.000 2.123 381 D HA -0.102 4.551 4.640 0.022 0.000 0.200 381 D C 2.403 178.764 176.300 0.103 0.000 0.976 381 D CA 1.343 55.450 54.000 0.178 0.000 0.831 381 D CB -0.350 40.559 40.800 0.181 0.000 0.974 381 D HN 0.268 nan 8.370 nan 0.000 0.469 382 A N 1.145 124.019 122.820 0.090 0.000 1.883 382 A HA -0.158 4.175 4.320 0.022 0.000 0.217 382 A C 2.570 180.176 177.584 0.036 0.000 1.186 382 A CA 1.348 53.413 52.037 0.047 0.000 0.624 382 A CB -0.818 18.201 19.000 0.032 0.000 0.822 382 A HN 0.131 nan 8.150 nan 0.000 0.444 383 V N 0.667 120.605 119.914 0.040 0.000 2.358 383 V HA -0.225 3.908 4.120 0.022 0.000 0.246 383 V C 2.420 178.546 176.094 0.054 0.000 1.047 383 V CA 2.221 64.546 62.300 0.040 0.000 1.035 383 V CB -1.134 30.716 31.823 0.045 0.000 0.658 383 V HN 0.755 nan 8.190 nan 0.000 0.452 384 N N 0.626 119.372 118.700 0.076 0.000 2.084 384 N HA -0.155 4.598 4.740 0.022 0.000 0.190 384 N C 1.601 177.138 175.510 0.045 0.000 1.030 384 N CA 1.789 54.880 53.050 0.069 0.000 0.849 384 N CB -0.311 38.228 38.487 0.086 0.000 1.012 384 N HN 0.237 nan 8.380 nan 0.000 0.423 385 V N 0.684 120.621 119.914 0.039 0.000 2.343 385 V HA -0.183 3.950 4.120 0.022 0.000 0.247 385 V C 2.404 178.508 176.094 0.018 0.000 1.051 385 V CA 1.829 64.142 62.300 0.022 0.000 1.036 385 V CB -0.555 31.275 31.823 0.012 0.000 0.654 385 V HN 0.442 nan 8.190 nan 0.000 0.451 386 M N -0.428 119.184 119.600 0.020 0.000 2.175 386 M HA -0.154 4.339 4.480 0.022 0.000 0.264 386 M C 2.388 178.699 176.300 0.018 0.000 1.063 386 M CA 1.945 57.254 55.300 0.015 0.000 1.119 386 M CB -0.163 32.445 32.600 0.013 0.000 1.377 386 M HN 0.380 nan 8.290 nan 0.000 0.415 387 S N 0.245 115.960 115.700 0.024 0.000 2.356 387 S HA -0.135 4.348 4.470 0.022 0.000 0.223 387 S C 1.901 176.516 174.600 0.024 0.000 1.032 387 S CA 1.329 59.545 58.200 0.026 0.000 1.005 387 S CB -0.168 63.052 63.200 0.033 0.000 0.867 387 S HN 0.555 nan 8.310 nan 0.000 0.449 388 R N 0.099 120.614 120.500 0.024 0.000 2.090 388 R HA 0.019 4.372 4.340 0.022 0.000 0.228 388 R C 2.289 178.599 176.300 0.017 0.000 1.110 388 R CA 1.381 57.493 56.100 0.021 0.000 0.973 388 R CB -0.628 29.684 30.300 0.019 0.000 0.869 388 R HN 0.338 nan 8.270 nan 0.000 0.440 389 V N 0.620 120.543 119.914 0.014 0.000 2.358 389 V HA -0.290 3.843 4.120 0.022 0.000 0.246 389 V C 2.534 178.635 176.094 0.011 0.000 1.047 389 V CA 1.536 63.841 62.300 0.009 0.000 1.035 389 V CB -0.447 31.379 31.823 0.005 0.000 0.658 389 V HN 0.437 nan 8.190 nan 0.000 0.452 390 C N 0.332 119.640 119.300 0.014 0.000 2.413 390 C HA -0.165 4.308 4.460 0.022 0.000 0.276 390 C C 3.119 178.124 174.990 0.025 0.000 1.236 390 C CA 1.003 60.031 59.018 0.017 0.000 1.735 390 C CB -1.360 26.391 27.740 0.018 0.000 2.031 390 C HN 0.639 nan 8.230 nan 0.000 0.474 391 A N -0.382 122.455 122.820 0.028 0.000 1.902 391 A HA -0.259 4.074 4.320 0.022 0.000 0.217 391 A C 2.042 179.647 177.584 0.035 0.000 1.181 391 A CA 2.189 54.248 52.037 0.035 0.000 0.623 391 A CB -0.688 18.331 19.000 0.032 0.000 0.818 391 A HN 0.620 nan 8.150 nan 0.000 0.443 392 Q N -0.294 119.521 119.800 0.025 0.000 2.079 392 Q HA -0.014 4.339 4.340 0.022 0.000 0.200 392 Q C 2.091 178.100 176.000 0.015 0.000 0.974 392 Q CA 2.056 57.871 55.803 0.020 0.000 0.840 392 Q CB -0.584 28.162 28.738 0.013 0.000 0.898 392 Q HN 0.564 nan 8.270 nan 0.000 0.430 393 A N 0.306 123.132 122.820 0.010 0.000 1.940 393 A HA -0.244 4.089 4.320 0.022 0.000 0.219 393 A C 1.886 179.467 177.584 -0.005 0.000 1.176 393 A CA 1.817 53.852 52.037 -0.002 0.000 0.631 393 A CB -0.606 18.391 19.000 -0.004 0.000 0.814 393 A HN 0.556 nan 8.150 nan 0.000 0.446 394 E N -0.723 119.492 120.200 0.025 0.000 2.150 394 E HA -0.125 4.238 4.350 0.022 0.000 0.193 394 E C 2.120 178.769 176.600 0.081 0.000 0.985 394 E CA 1.484 57.921 56.400 0.061 0.000 0.814 394 E CB -0.257 29.515 29.700 0.120 0.000 0.752 394 E HN 0.858 nan 8.360 nan 0.000 0.466 395 T N -2.093 112.502 114.554 0.069 0.000 3.055 395 T HA -0.057 4.306 4.350 0.022 0.000 0.265 395 T C 1.789 176.508 174.700 0.030 0.000 1.111 395 T CA 0.491 62.638 62.100 0.077 0.000 1.118 395 T CB -0.283 68.621 68.868 0.060 0.000 0.909 395 T HN 0.139 nan 8.240 nan 0.000 0.501 396 C N 1.189 120.483 119.300 -0.010 0.000 2.673 396 C HA 0.518 4.991 4.460 0.022 0.000 0.274 396 C C 0.857 175.791 174.990 -0.093 0.000 1.276 396 C CA -1.153 57.844 59.018 -0.035 0.000 1.701 396 C CB -1.604 26.120 27.740 -0.027 0.000 1.836 396 C HN 0.576 nan 8.230 nan 0.000 0.596 397 I N 1.686 122.147 120.570 -0.182 0.000 2.428 397 I HA 0.125 4.308 4.170 0.022 0.000 0.289 397 I C -0.098 175.794 176.117 -0.375 0.000 1.019 397 I CA 0.261 61.347 61.300 -0.357 0.000 1.351 397 I CB 0.658 38.261 38.000 -0.661 0.000 1.412 397 I HN 0.041 nan 8.210 nan 0.000 0.513 398 D N 5.579 125.829 120.400 -0.250 0.000 2.468 398 D HA 0.119 4.772 4.640 0.022 0.000 0.218 398 D C 0.628 176.858 176.300 -0.118 0.000 1.155 398 D CA 0.006 53.932 54.000 -0.123 0.000 0.924 398 D CB 0.300 41.072 40.800 -0.047 0.000 1.029 398 D HN 0.308 nan 8.370 nan 0.000 0.515 399 Y N 2.725 123.024 120.300 -0.002 0.000 2.145 399 Y HA -0.092 4.471 4.550 0.022 0.000 0.286 399 Y C -0.519 175.362 175.900 -0.032 0.000 1.145 399 Y CA 0.987 59.081 58.100 -0.010 0.000 1.148 399 Y CB -1.180 37.265 38.460 -0.024 0.000 0.981 399 Y HN 0.429 nan 8.280 nan 0.000 0.507 400 P HA -0.215 nan 4.420 nan 0.000 0.216 400 P C 1.839 179.225 177.300 0.143 0.000 1.157 400 P CA 1.832 64.910 63.100 -0.036 0.000 0.880 400 P CB -0.085 31.561 31.700 -0.090 0.000 0.791 401 V N -0.743 119.240 119.914 0.116 0.000 2.358 401 V HA -0.186 3.947 4.120 0.022 0.000 0.246 401 V C 2.453 178.623 176.094 0.126 0.000 1.047 401 V CA 1.384 63.764 62.300 0.132 0.000 1.035 401 V CB -1.206 30.655 31.823 0.063 0.000 0.658 401 V HN 0.038 nan 8.190 nan 0.000 0.452 402 L N -0.295 120.979 121.223 0.086 0.000 2.083 402 L HA -0.201 4.152 4.340 0.022 0.000 0.209 402 L C 2.275 179.223 176.870 0.130 0.000 1.083 402 L CA 2.174 57.059 54.840 0.076 0.000 0.752 402 L CB -1.063 41.015 42.059 0.032 0.000 0.899 402 L HN 0.501 nan 8.230 nan 0.000 0.433 403 Y N -0.287 120.036 120.300 0.038 0.000 2.097 403 Y HA -0.301 4.262 4.550 0.022 0.000 0.282 403 Y C 2.710 178.621 175.900 0.017 0.000 1.152 403 Y CA 2.355 60.461 58.100 0.009 0.000 1.136 403 Y CB -0.506 37.864 38.460 -0.151 0.000 0.975 403 Y HN 0.373 nan 8.280 nan 0.000 0.498 404 H N -0.421 118.669 119.070 0.033 0.000 2.457 404 H HA 0.015 4.584 4.556 0.022 0.000 0.294 404 H C 2.323 177.644 175.328 -0.011 0.000 1.064 404 H CA 1.007 57.025 56.048 -0.049 0.000 1.330 404 H CB -0.546 29.242 29.762 0.043 0.000 1.395 404 H HN 0.534 nan 8.280 nan 0.000 0.541 405 A N 0.974 123.860 122.820 0.110 0.000 1.933 405 A HA -0.108 4.225 4.320 0.022 0.000 0.218 405 A C 2.567 180.163 177.584 0.019 0.000 1.175 405 A CA 1.181 53.253 52.037 0.057 0.000 0.628 405 A CB -0.577 18.448 19.000 0.041 0.000 0.814 405 A HN 0.281 nan 8.150 nan 0.000 0.444 406 I N -2.123 118.443 120.570 -0.007 0.000 2.400 406 I HA -0.120 4.063 4.170 0.022 0.000 0.248 406 I C 2.410 178.513 176.117 -0.024 0.000 1.109 406 I CA 1.339 62.608 61.300 -0.051 0.000 1.425 406 I CB -0.435 37.505 38.000 -0.100 0.000 1.094 406 I HN 0.517 nan 8.210 nan 0.000 0.425 407 H N 1.264 120.249 119.070 -0.140 0.000 2.352 407 H HA -0.183 4.386 4.556 0.022 0.000 0.299 407 H C 2.416 177.728 175.328 -0.026 0.000 1.097 407 H CA 2.165 58.144 56.048 -0.115 0.000 1.311 407 H CB 0.134 29.600 29.762 -0.494 0.000 1.377 407 H HN 0.320 nan 8.280 nan 0.000 0.504 408 S N -1.300 114.463 115.700 0.104 0.000 2.428 408 S HA -0.086 4.397 4.470 0.022 0.000 0.230 408 S C 2.172 176.772 174.600 -0.000 0.000 1.014 408 S CA 0.887 59.128 58.200 0.068 0.000 0.957 408 S CB -0.125 63.128 63.200 0.089 0.000 0.784 408 S HN 0.341 nan 8.310 nan 0.000 0.499 409 S N 1.062 116.753 115.700 -0.015 0.000 2.453 409 S HA 0.141 4.624 4.470 0.022 0.000 0.231 409 S C 0.657 175.229 174.600 -0.047 0.000 1.005 409 S CA 0.278 58.460 58.200 -0.030 0.000 0.949 409 S CB -0.300 62.878 63.200 -0.037 0.000 0.774 409 S HN 0.411 nan 8.310 nan 0.000 0.510 410 V N 4.185 124.058 119.914 -0.069 0.000 2.530 410 V HA 0.233 4.366 4.120 0.022 0.000 0.282 410 V C -2.291 173.762 176.094 -0.069 0.000 1.048 410 V CA -1.943 60.316 62.300 -0.069 0.000 0.997 410 V CB 0.560 32.346 31.823 -0.062 0.000 0.987 410 V HN 0.128 nan 8.190 nan 0.000 0.477 411 P HA 0.304 nan 4.420 nan 0.000 0.275 411 P C -0.722 176.555 177.300 -0.038 0.000 1.228 411 P CA -0.485 62.594 63.100 -0.035 0.000 0.786 411 P CB 0.605 32.292 31.700 -0.022 0.000 0.927 412 K N 2.507 122.889 120.400 -0.031 0.000 2.118 412 K HA 0.522 4.855 4.320 0.022 0.000 0.254 412 K C -1.914 174.679 176.600 -0.011 0.000 0.961 412 K CA -1.726 54.547 56.287 -0.023 0.000 0.876 412 K CB -0.067 32.423 32.500 -0.016 0.000 1.077 412 K HN 0.445 nan 8.250 nan 0.000 0.440 413 P HA 0.282 nan 4.420 nan 0.000 0.281 413 P C -0.389 176.906 177.300 -0.008 0.000 1.249 413 P CA -0.638 62.458 63.100 -0.006 0.000 0.810 413 P CB 0.829 32.529 31.700 -0.001 0.000 1.008 414 V N -1.535 118.374 119.914 -0.008 0.000 2.966 414 V HA 0.834 4.968 4.120 0.022 0.000 0.317 414 V C 0.218 176.314 176.094 0.004 0.000 1.070 414 V CA -1.164 61.135 62.300 -0.002 0.000 1.008 414 V CB 0.811 32.634 31.823 -0.001 0.000 1.070 414 V HN 0.823 nan 8.190 nan 0.000 0.457 415 A N 1.601 124.427 122.820 0.010 0.000 2.406 415 A HA 0.483 4.816 4.320 0.022 0.000 0.243 415 A C 1.239 178.829 177.584 0.011 0.000 1.082 415 A CA 0.268 52.312 52.037 0.010 0.000 0.786 415 A CB 0.481 19.488 19.000 0.013 0.000 1.029 415 A HN 1.289 nan 8.150 nan 0.000 0.495 416 V N 2.083 122.002 119.914 0.007 0.000 2.282 416 V HA -0.178 3.956 4.120 0.022 0.000 0.249 416 V C -0.457 175.640 176.094 0.006 0.000 1.057 416 V CA 2.736 65.038 62.300 0.004 0.000 1.032 416 V CB -1.620 30.203 31.823 0.000 0.000 0.645 416 V HN 0.817 nan 8.190 nan 0.000 0.447 417 P HA -0.172 nan 4.420 nan 0.000 0.216 417 P C 1.627 178.947 177.300 0.033 0.000 1.150 417 P CA 1.472 64.584 63.100 0.019 0.000 0.837 417 P CB 0.065 31.780 31.700 0.024 0.000 0.786 418 E N -0.579 119.648 120.200 0.045 0.000 2.152 418 E HA -0.086 4.277 4.350 0.022 0.000 0.192 418 E C 1.928 178.535 176.600 0.012 0.000 0.983 418 E CA 0.766 57.214 56.400 0.078 0.000 0.818 418 E CB -0.401 29.364 29.700 0.109 0.000 0.758 418 E HN 0.055 nan 8.360 nan 0.000 0.467 419 A N 1.136 123.955 122.820 -0.002 0.000 1.898 419 A HA -0.133 4.201 4.320 0.022 0.000 0.216 419 A C 2.055 179.621 177.584 -0.030 0.000 1.181 419 A CA 0.876 52.902 52.037 -0.019 0.000 0.620 419 A CB -0.351 18.646 19.000 -0.004 0.000 0.819 419 A HN 0.271 nan 8.150 nan 0.000 0.442 420 I N -0.017 120.541 120.570 -0.021 0.000 2.315 420 I HA -0.214 3.969 4.170 0.022 0.000 0.248 420 I C 2.925 179.024 176.117 -0.030 0.000 1.117 420 I CA 1.367 62.650 61.300 -0.027 0.000 1.404 420 I CB -1.531 36.454 38.000 -0.024 0.000 1.071 420 I HN 0.368 nan 8.210 nan 0.000 0.419 421 A N 0.279 123.090 122.820 -0.015 0.000 1.883 421 A HA -0.241 4.093 4.320 0.022 0.000 0.217 421 A C 2.632 180.165 177.584 -0.084 0.000 1.186 421 A CA 1.945 53.985 52.037 0.005 0.000 0.624 421 A CB -1.203 17.860 19.000 0.106 0.000 0.822 421 A HN 0.479 nan 8.150 nan 0.000 0.444 422 C N 0.007 119.162 119.300 -0.241 0.000 2.413 422 C HA -0.143 4.330 4.460 0.022 0.000 0.278 422 C C 3.451 178.383 174.990 -0.097 0.000 1.224 422 C CA 1.739 60.596 59.018 -0.269 0.000 1.732 422 C CB -1.320 26.296 27.740 -0.207 0.000 2.050 422 C HN 0.806 nan 8.230 nan 0.000 0.463 423 S N 1.741 117.398 115.700 -0.071 0.000 2.400 423 S HA -0.142 4.342 4.470 0.022 0.000 0.232 423 S C 1.909 176.456 174.600 -0.087 0.000 1.025 423 S CA 1.509 59.667 58.200 -0.069 0.000 0.993 423 S CB -0.595 62.576 63.200 -0.048 0.000 0.808 423 S HN 0.665 nan 8.310 nan 0.000 0.478 424 A N 1.466 124.244 122.820 -0.071 0.000 1.902 424 A HA 0.073 4.406 4.320 0.022 0.000 0.217 424 A C 2.414 179.950 177.584 -0.080 0.000 1.181 424 A CA 1.639 53.641 52.037 -0.058 0.000 0.623 424 A CB -1.009 17.976 19.000 -0.025 0.000 0.818 424 A HN 0.463 nan 8.150 nan 0.000 0.443 425 V N -0.076 119.775 119.914 -0.106 0.000 2.379 425 V HA -0.171 3.962 4.120 0.022 0.000 0.245 425 V C 2.539 178.456 176.094 -0.295 0.000 1.044 425 V CA 1.912 64.115 62.300 -0.162 0.000 1.036 425 V CB -0.659 31.094 31.823 -0.117 0.000 0.664 425 V HN 0.511 nan 8.190 nan 0.000 0.453 426 E N 0.403 120.367 120.200 -0.393 0.000 2.047 426 E HA -0.152 4.212 4.350 0.022 0.000 0.191 426 E C 2.495 179.000 176.600 -0.158 0.000 0.987 426 E CA 1.611 57.795 56.400 -0.361 0.000 0.799 426 E CB -0.226 29.283 29.700 -0.318 0.000 0.752 426 E HN 0.552 nan 8.360 nan 0.000 0.449 427 S N 0.905 116.525 115.700 -0.133 0.000 2.382 427 S HA -0.142 4.341 4.470 0.022 0.000 0.228 427 S C 2.096 176.636 174.600 -0.101 0.000 1.027 427 S CA 1.013 59.147 58.200 -0.110 0.000 0.991 427 S CB -0.171 62.969 63.200 -0.101 0.000 0.823 427 S HN 0.382 nan 8.310 nan 0.000 0.469 428 A N 1.243 124.016 122.820 -0.078 0.000 1.908 428 A HA -0.214 4.119 4.320 0.022 0.000 0.218 428 A C 1.917 179.484 177.584 -0.029 0.000 1.181 428 A CA 2.219 54.227 52.037 -0.047 0.000 0.627 428 A CB -0.968 18.008 19.000 -0.041 0.000 0.818 428 A HN 0.639 nan 8.150 nan 0.000 0.445 429 H N -0.059 118.934 119.070 -0.128 0.000 2.357 429 H HA -0.074 4.496 4.556 0.022 0.000 0.301 429 H C 1.400 176.678 175.328 -0.084 0.000 1.082 429 H CA 1.865 57.850 56.048 -0.105 0.000 1.342 429 H CB -0.175 29.506 29.762 -0.135 0.000 1.389 429 H HN 0.382 nan 8.280 nan 0.000 0.511 430 D N -0.436 119.848 120.400 -0.193 0.000 2.178 430 D HA -0.114 4.539 4.640 0.022 0.000 0.201 430 D C 1.959 178.127 176.300 -0.221 0.000 0.980 430 D CA 1.565 55.427 54.000 -0.230 0.000 0.842 430 D CB -0.065 40.656 40.800 -0.131 0.000 0.948 430 D HN 0.473 nan 8.370 nan 0.000 0.472 431 V N -2.474 117.319 119.914 -0.203 0.000 3.578 431 V HA 0.239 4.372 4.120 0.022 0.000 0.290 431 V C 0.366 176.417 176.094 -0.071 0.000 1.376 431 V CA -0.041 62.129 62.300 -0.217 0.000 1.083 431 V CB -0.616 30.942 31.823 -0.442 0.000 0.911 431 V HN 0.040 nan 8.190 nan 0.000 0.433 432 N N 0.894 119.548 118.700 -0.077 0.000 2.727 432 N HA -0.175 4.578 4.740 0.022 0.000 0.251 432 N C 0.038 175.593 175.510 0.074 0.000 1.040 432 N CA 0.818 53.862 53.050 -0.010 0.000 0.712 432 N CB -1.291 37.196 38.487 0.000 0.000 0.912 432 N HN 1.179 nan 8.380 nan 0.000 0.545 433 A N 0.536 123.395 122.820 0.067 0.000 2.425 433 A HA 0.262 4.595 4.320 0.022 0.000 0.242 433 A C 1.321 178.941 177.584 0.060 0.000 1.077 433 A CA 0.160 52.264 52.037 0.111 0.000 0.781 433 A CB 0.473 19.524 19.000 0.085 0.000 1.020 433 A HN 0.418 nan 8.150 nan 0.000 0.494 434 K N -0.071 120.365 120.400 0.060 0.000 2.284 434 K HA 0.266 4.599 4.320 0.022 0.000 0.198 434 K C -0.274 176.339 176.600 0.022 0.000 1.048 434 K CA 0.735 57.040 56.287 0.031 0.000 0.987 434 K CB -0.045 32.471 32.500 0.027 0.000 0.800 434 K HN 0.663 nan 8.250 nan 0.000 0.486 435 L N 0.769 122.013 121.223 0.035 0.000 2.393 435 L HA 0.487 4.840 4.340 0.022 0.000 0.260 435 L C -0.735 176.155 176.870 0.033 0.000 1.002 435 L CA -0.834 54.024 54.840 0.030 0.000 0.818 435 L CB 2.421 44.509 42.059 0.048 0.000 1.369 435 L HN -0.134 nan 8.230 nan 0.000 0.412 436 I N 3.133 123.716 120.570 0.023 0.000 2.390 436 I HA 0.377 4.560 4.170 0.022 0.000 0.283 436 I C -0.464 175.677 176.117 0.040 0.000 1.016 436 I CA -0.278 61.038 61.300 0.027 0.000 1.151 436 I CB 1.347 39.355 38.000 0.013 0.000 1.293 436 I HN 0.348 nan 8.210 nan 0.000 0.458 437 I N 5.103 125.710 120.570 0.062 0.000 2.342 437 I HA 0.261 4.445 4.170 0.022 0.000 0.291 437 I C 0.371 176.540 176.117 0.086 0.000 1.010 437 I CA -0.073 61.276 61.300 0.080 0.000 1.308 437 I CB 1.584 39.646 38.000 0.104 0.000 1.400 437 I HN 0.453 nan 8.210 nan 0.000 0.488 438 T N 7.326 121.927 114.554 0.078 0.000 2.848 438 T HA 0.577 4.940 4.350 0.022 0.000 0.285 438 T C -0.529 174.221 174.700 0.082 0.000 0.995 438 T CA -0.510 61.639 62.100 0.082 0.000 0.970 438 T CB 0.772 69.675 68.868 0.059 0.000 0.976 438 T HN 0.325 nan 8.240 nan 0.000 0.441 439 I N 4.313 124.942 120.570 0.098 0.000 2.312 439 I HA 0.398 4.581 4.170 0.022 0.000 0.291 439 I C 0.401 176.548 176.117 0.051 0.000 1.031 439 I CA -0.393 60.948 61.300 0.068 0.000 1.293 439 I CB 1.472 39.505 38.000 0.056 0.000 1.403 439 I HN 0.526 nan 8.210 nan 0.000 0.484 440 T N 4.670 119.243 114.554 0.032 0.000 3.032 440 T HA 0.206 4.569 4.350 0.022 0.000 0.312 440 T C 0.556 175.261 174.700 0.007 0.000 1.078 440 T CA -0.601 61.511 62.100 0.020 0.000 1.028 440 T CB 1.414 70.298 68.868 0.027 0.000 1.091 440 T HN 0.814 nan 8.240 nan 0.000 0.457 441 E N 2.168 122.365 120.200 -0.006 0.000 2.276 441 E HA 0.007 4.371 4.350 0.022 0.000 0.193 441 E C 1.244 177.842 176.600 -0.004 0.000 0.983 441 E CA 0.877 57.270 56.400 -0.012 0.000 0.861 441 E CB -0.092 29.589 29.700 -0.031 0.000 0.817 441 E HN 0.654 nan 8.360 nan 0.000 0.485 442 T N -3.073 111.481 114.554 -0.001 0.000 3.044 442 T HA 0.351 4.714 4.350 0.022 0.000 0.255 442 T C 1.711 176.414 174.700 0.006 0.000 1.073 442 T CA 0.505 62.605 62.100 0.000 0.000 1.125 442 T CB 0.540 69.408 68.868 0.001 0.000 0.908 442 T HN 0.409 nan 8.240 nan 0.000 0.480 443 G N 1.727 110.534 108.800 0.013 0.000 2.195 443 G HA2 -0.328 3.645 3.960 0.022 0.000 0.246 443 G HA3 -0.328 3.645 3.960 0.022 0.000 0.246 443 G C 0.929 175.844 174.900 0.025 0.000 0.984 443 G CA 0.336 45.448 45.100 0.020 0.000 0.633 443 G HN 0.459 nan 8.290 nan 0.000 0.525 444 N N 0.719 119.432 118.700 0.022 0.000 2.120 444 N HA -0.046 4.708 4.740 0.022 0.000 0.188 444 N C 2.244 177.774 175.510 0.034 0.000 1.024 444 N CA 1.924 54.989 53.050 0.025 0.000 0.852 444 N CB -0.692 37.806 38.487 0.019 0.000 1.003 444 N HN 0.482 nan 8.380 nan 0.000 0.424 445 T N 0.628 115.203 114.554 0.035 0.000 2.788 445 T HA -0.058 4.305 4.350 0.022 0.000 0.268 445 T C 1.917 176.648 174.700 0.052 0.000 1.044 445 T CA 1.265 63.392 62.100 0.045 0.000 1.139 445 T CB -0.352 68.541 68.868 0.041 0.000 0.867 445 T HN 0.350 nan 8.240 nan 0.000 0.454 446 A N 1.664 124.510 122.820 0.043 0.000 1.933 446 A HA -0.110 4.223 4.320 0.022 0.000 0.218 446 A C 2.377 179.989 177.584 0.046 0.000 1.175 446 A CA 1.346 53.408 52.037 0.041 0.000 0.628 446 A CB -0.433 18.585 19.000 0.031 0.000 0.814 446 A HN 0.403 nan 8.150 nan 0.000 0.444 447 R N -0.888 119.638 120.500 0.043 0.000 2.115 447 R HA 0.095 4.448 4.340 0.022 0.000 0.226 447 R C 2.016 178.344 176.300 0.047 0.000 1.100 447 R CA 0.980 57.103 56.100 0.039 0.000 0.980 447 R CB -0.375 29.944 30.300 0.032 0.000 0.875 447 R HN 0.489 nan 8.270 nan 0.000 0.445 448 L N 0.455 121.719 121.223 0.067 0.000 2.046 448 L HA -0.177 4.176 4.340 0.022 0.000 0.208 448 L C 2.228 179.215 176.870 0.195 0.000 1.077 448 L CA 1.323 56.231 54.840 0.113 0.000 0.747 448 L CB -0.208 41.927 42.059 0.125 0.000 0.896 448 L HN 0.198 nan 8.230 nan 0.000 0.432 449 I N -1.540 119.124 120.570 0.157 0.000 2.315 449 I HA -0.272 3.911 4.170 0.022 0.000 0.248 449 I C 2.741 178.955 176.117 0.162 0.000 1.117 449 I CA 1.050 62.458 61.300 0.179 0.000 1.404 449 I CB -0.275 37.786 38.000 0.102 0.000 1.071 449 I HN 0.172 nan 8.210 nan 0.000 0.419 450 S N 0.827 116.585 115.700 0.097 0.000 2.399 450 S HA -0.250 4.233 4.470 0.022 0.000 0.231 450 S C 2.124 176.752 174.600 0.048 0.000 1.022 450 S CA 1.596 59.837 58.200 0.068 0.000 0.983 450 S CB -0.210 63.015 63.200 0.042 0.000 0.803 450 S HN 0.336 nan 8.310 nan 0.000 0.480 451 K N -0.582 119.819 120.400 0.002 0.000 2.063 451 K HA -0.141 4.192 4.320 0.022 0.000 0.208 451 K C 0.996 177.457 176.600 -0.231 0.000 1.048 451 K CA 1.692 57.884 56.287 -0.158 0.000 0.928 451 K CB -0.268 32.057 32.500 -0.293 0.000 0.713 451 K HN 0.543 nan 8.250 nan 0.000 0.442 452 Y N 0.953 121.307 120.300 0.091 0.000 2.462 452 Y HA 0.197 4.761 4.550 0.022 0.000 0.293 452 Y C -0.234 175.781 175.900 0.193 0.000 1.195 452 Y CA -0.336 57.857 58.100 0.156 0.000 1.276 452 Y CB 0.406 39.015 38.460 0.248 0.000 1.082 452 Y HN -0.045 nan 8.280 nan 0.000 0.514 453 R N 0.104 120.737 120.500 0.222 0.000 3.059 453 R HA -0.151 4.202 4.340 0.022 0.000 0.251 453 R C -3.042 173.385 176.300 0.212 0.000 0.886 453 R CA 0.143 56.376 56.100 0.222 0.000 0.634 453 R CB -1.874 28.574 30.300 0.247 0.000 1.282 453 R HN 0.277 nan 8.270 nan 0.000 0.487 454 P HA 0.081 nan 4.420 nan 0.000 0.277 454 P C 0.795 177.847 177.300 -0.414 0.000 1.240 454 P CA -0.282 62.756 63.100 -0.104 0.000 0.798 454 P CB 0.912 32.579 31.700 -0.056 0.000 0.979 455 S N 0.704 115.999 115.700 -0.675 0.000 2.428 455 S HA -0.102 4.381 4.470 0.022 0.000 0.230 455 S C 0.755 175.130 174.600 -0.375 0.000 1.014 455 S CA 0.443 58.091 58.200 -0.920 0.000 0.957 455 S CB -0.606 62.187 63.200 -0.679 0.000 0.784 455 S HN 0.439 nan 8.310 nan 0.000 0.499 456 Q N 2.091 121.760 119.800 -0.217 0.000 2.354 456 Q HA 0.426 4.779 4.340 0.022 0.000 0.244 456 Q C -0.240 175.711 176.000 -0.082 0.000 0.969 456 Q CA 0.175 55.915 55.803 -0.106 0.000 0.885 456 Q CB 0.464 29.167 28.738 -0.058 0.000 1.241 456 Q HN 0.178 nan 8.270 nan 0.000 0.461 457 T N 2.046 116.571 114.554 -0.048 0.000 2.870 457 T HA 0.256 4.619 4.350 0.022 0.000 0.300 457 T C 0.176 174.861 174.700 -0.026 0.000 0.989 457 T CA -0.142 61.938 62.100 -0.034 0.000 1.139 457 T CB 0.070 68.922 68.868 -0.027 0.000 0.920 457 T HN 0.326 nan 8.240 nan 0.000 0.537 458 I N 4.539 125.094 120.570 -0.024 0.000 2.301 458 I HA 0.217 4.400 4.170 0.022 0.000 0.292 458 I C 0.073 176.168 176.117 -0.037 0.000 1.046 458 I CA -0.544 60.748 61.300 -0.013 0.000 1.282 458 I CB 0.505 38.507 38.000 0.004 0.000 1.409 458 I HN 0.357 nan 8.210 nan 0.000 0.484 459 I N 6.303 126.855 120.570 -0.031 0.000 2.291 459 I HA 0.288 4.472 4.170 0.022 0.000 0.292 459 I C 0.719 176.821 176.117 -0.025 0.000 1.064 459 I CA -0.113 61.142 61.300 -0.076 0.000 1.269 459 I CB 0.853 38.840 38.000 -0.021 0.000 1.418 459 I HN 0.531 nan 8.210 nan 0.000 0.485 460 A N 6.744 129.533 122.820 -0.051 0.000 2.289 460 A HA 0.455 4.788 4.320 0.022 0.000 0.298 460 A C -0.291 177.313 177.584 0.034 0.000 1.208 460 A CA -0.305 51.733 52.037 0.002 0.000 0.845 460 A CB 0.339 19.338 19.000 -0.001 0.000 1.125 460 A HN 0.771 nan 8.150 nan 0.000 0.517 461 C N 2.209 121.550 119.300 0.070 0.000 2.264 461 C HA 0.802 5.275 4.460 0.022 0.000 0.324 461 C C 0.797 175.825 174.990 0.064 0.000 1.267 461 C CA -0.228 58.849 59.018 0.098 0.000 1.618 461 C CB 0.078 27.880 27.740 0.104 0.000 2.278 461 C HN 0.952 nan 8.230 nan 0.000 0.499 462 T N 0.630 115.223 114.554 0.065 0.000 2.841 462 T HA 0.632 4.995 4.350 0.022 0.000 0.296 462 T C 0.586 175.314 174.700 0.046 0.000 1.166 462 T CA 0.352 62.478 62.100 0.042 0.000 1.007 462 T CB 1.564 70.451 68.868 0.033 0.000 1.253 462 T HN 0.648 nan 8.240 nan 0.000 0.511 463 A N 1.288 124.128 122.820 0.034 0.000 2.063 463 A HA 0.349 4.682 4.320 0.022 0.000 0.211 463 A C 0.625 178.229 177.584 0.033 0.000 1.177 463 A CA 0.392 52.453 52.037 0.039 0.000 0.759 463 A CB 0.077 19.102 19.000 0.042 0.000 0.857 463 A HN 0.626 nan 8.150 nan 0.000 0.468 464 K N -0.517 119.897 120.400 0.024 0.000 2.259 464 K HA 0.472 4.805 4.320 0.022 0.000 0.252 464 K C -3.000 173.609 176.600 0.014 0.000 0.936 464 K CA -1.951 54.346 56.287 0.017 0.000 0.810 464 K CB 1.552 34.056 32.500 0.008 0.000 1.143 464 K HN -0.193 nan 8.250 nan 0.000 0.427 465 P HA -0.191 nan 4.420 nan 0.000 0.222 465 P C 0.871 178.167 177.300 -0.006 0.000 1.147 465 P CA 1.226 64.332 63.100 0.010 0.000 0.790 465 P CB 0.231 31.936 31.700 0.009 0.000 0.780 466 E N -0.565 119.624 120.200 -0.019 0.000 2.153 466 E HA -0.125 4.238 4.350 0.022 0.000 0.194 466 E C 1.634 178.202 176.600 -0.054 0.000 0.988 466 E CA 1.186 57.557 56.400 -0.047 0.000 0.811 466 E CB -1.542 28.129 29.700 -0.049 0.000 0.746 466 E HN 0.017 nan 8.360 nan 0.000 0.466 467 V N 0.953 120.852 119.914 -0.026 0.000 2.453 467 V HA -0.134 3.999 4.120 0.022 0.000 0.247 467 V C 2.449 178.544 176.094 0.002 0.000 1.048 467 V CA 1.556 63.848 62.300 -0.014 0.000 1.049 467 V CB -0.657 31.165 31.823 -0.001 0.000 0.672 467 V HN 0.526 nan 8.190 nan 0.000 0.457 468 A N 0.146 122.972 122.820 0.010 0.000 1.902 468 A HA -0.206 4.128 4.320 0.022 0.000 0.217 468 A C 2.370 179.977 177.584 0.037 0.000 1.181 468 A CA 1.670 53.721 52.037 0.024 0.000 0.623 468 A CB -0.454 18.564 19.000 0.029 0.000 0.818 468 A HN 0.490 nan 8.150 nan 0.000 0.443 469 R N -0.954 119.559 120.500 0.021 0.000 2.092 469 R HA -0.083 4.270 4.340 0.022 0.000 0.231 469 R C 2.298 178.638 176.300 0.067 0.000 1.119 469 R CA 1.014 57.138 56.100 0.040 0.000 0.970 469 R CB -0.562 29.729 30.300 -0.016 0.000 0.864 469 R HN 0.528 nan 8.270 nan 0.000 0.440 470 G N 0.797 109.575 108.800 -0.037 0.000 2.471 470 G HA2 -0.166 3.808 3.960 0.022 0.000 0.219 470 G HA3 -0.166 3.808 3.960 0.022 0.000 0.219 470 G C 1.190 176.213 174.900 0.204 0.000 1.125 470 G CA 0.269 45.354 45.100 -0.025 0.000 0.775 470 G HN 0.166 nan 8.290 nan 0.000 0.548 471 L N 0.101 121.406 121.223 0.137 0.000 2.653 471 L HA 0.225 4.578 4.340 0.022 0.000 0.232 471 L C 1.507 178.447 176.870 0.118 0.000 1.169 471 L CA -0.091 54.817 54.840 0.114 0.000 0.951 471 L CB 0.321 42.414 42.059 0.057 0.000 1.181 471 L HN -0.049 nan 8.230 nan 0.000 0.460 472 K N 0.864 121.379 120.400 0.191 0.000 2.458 472 K HA 0.169 4.502 4.320 0.022 0.000 0.194 472 K C 1.348 177.971 176.600 0.038 0.000 1.024 472 K CA 0.539 56.901 56.287 0.126 0.000 1.108 472 K CB 0.324 32.923 32.500 0.165 0.000 0.846 472 K HN 0.497 nan 8.250 nan 0.000 0.518 473 I N -3.448 117.142 120.570 0.034 0.000 4.082 473 I HA 0.335 4.518 4.170 0.022 0.000 0.337 473 I C 0.376 176.488 176.117 -0.009 0.000 1.352 473 I CA -0.529 60.727 61.300 -0.075 0.000 1.097 473 I CB 0.532 38.402 38.000 -0.217 0.000 1.048 473 I HN -0.254 nan 8.210 nan 0.000 0.393 474 A N 2.251 125.089 122.820 0.030 0.000 2.289 474 A HA 0.464 4.797 4.320 0.022 0.000 0.298 474 A C 0.190 177.786 177.584 0.020 0.000 1.208 474 A CA -0.538 51.516 52.037 0.028 0.000 0.845 474 A CB 0.435 19.459 19.000 0.041 0.000 1.125 474 A HN 0.459 nan 8.150 nan 0.000 0.517 475 R N 2.167 122.679 120.500 0.020 0.000 2.401 475 R HA 0.347 4.700 4.340 0.022 0.000 0.299 475 R C 1.052 177.370 176.300 0.029 0.000 1.064 475 R CA 1.326 57.442 56.100 0.025 0.000 1.000 475 R CB 0.018 30.339 30.300 0.034 0.000 0.973 475 R HN 1.690 nan 8.270 nan 0.000 0.438 476 G N 2.635 111.449 108.800 0.024 0.000 2.176 476 G HA2 -0.236 3.737 3.960 0.022 0.000 0.252 476 G HA3 -0.236 3.737 3.960 0.022 0.000 0.252 476 G C -0.357 174.543 174.900 -0.001 0.000 1.024 476 G CA 0.202 45.311 45.100 0.015 0.000 0.755 476 G HN 0.485 nan 8.290 nan 0.000 0.507 477 V N 0.015 119.928 119.914 -0.003 0.000 2.459 477 V HA 0.662 4.796 4.120 0.022 0.000 0.295 477 V C 0.334 176.403 176.094 -0.042 0.000 1.029 477 V CA -0.781 61.509 62.300 -0.018 0.000 0.874 477 V CB 1.945 33.768 31.823 -0.000 0.000 0.985 477 V HN 0.346 nan 8.190 nan 0.000 0.438 478 K N 2.528 122.872 120.400 -0.094 0.000 2.413 478 K HA 0.593 4.926 4.320 0.022 0.000 0.257 478 K C -0.731 175.716 176.600 -0.255 0.000 0.946 478 K CA -0.343 55.848 56.287 -0.160 0.000 0.823 478 K CB 1.600 33.979 32.500 -0.201 0.000 1.109 478 K HN 0.767 nan 8.250 nan 0.000 0.427 479 T N 3.585 118.023 114.554 -0.192 0.000 2.795 479 T HA 0.299 4.662 4.350 0.022 0.000 0.282 479 T C -0.889 173.726 174.700 -0.142 0.000 0.980 479 T CA -0.234 61.780 62.100 -0.144 0.000 1.012 479 T CB 0.317 69.168 68.868 -0.028 0.000 0.936 479 T HN 0.354 nan 8.240 nan 0.000 0.457 480 Y N 1.686 122.008 120.300 0.036 0.000 2.342 480 Y HA 0.435 4.998 4.550 0.022 0.000 0.338 480 Y C 0.266 176.183 175.900 0.028 0.000 0.965 480 Y CA -1.179 56.941 58.100 0.034 0.000 1.159 480 Y CB 1.033 39.514 38.460 0.035 0.000 1.157 480 Y HN 0.300 nan 8.280 nan 0.000 0.486 481 V N 6.154 126.180 119.914 0.187 0.000 2.530 481 V HA 0.253 4.386 4.120 0.022 0.000 0.282 481 V C 0.109 176.256 176.094 0.088 0.000 1.048 481 V CA -0.308 62.056 62.300 0.107 0.000 0.997 481 V CB 0.758 32.624 31.823 0.071 0.000 0.987 481 V HN 0.630 nan 8.190 nan 0.000 0.477 482 L N 3.403 124.668 121.223 0.070 0.000 2.283 482 L HA 0.569 4.922 4.340 0.022 0.000 0.259 482 L C 1.054 177.951 176.870 0.045 0.000 1.027 482 L CA -0.899 53.971 54.840 0.051 0.000 0.828 482 L CB 1.742 43.833 42.059 0.053 0.000 1.380 482 L HN 0.451 nan 8.230 nan 0.000 0.425 483 N N -0.243 118.481 118.700 0.039 0.000 2.188 483 N HA -0.069 4.684 4.740 0.022 0.000 0.184 483 N C 0.355 175.901 175.510 0.060 0.000 1.018 483 N CA 0.876 53.950 53.050 0.039 0.000 0.858 483 N CB 0.339 38.843 38.487 0.028 0.000 0.989 483 N HN 0.510 nan 8.380 nan 0.000 0.426 484 S N -0.386 115.361 115.700 0.078 0.000 2.556 484 S HA 0.545 5.028 4.470 0.022 0.000 0.271 484 S C -0.754 173.918 174.600 0.120 0.000 1.135 484 S CA -0.842 57.437 58.200 0.131 0.000 0.858 484 S CB 1.107 64.394 63.200 0.146 0.000 1.114 484 S HN 0.178 nan 8.310 nan 0.000 0.468 485 I N 1.357 122.000 120.570 0.121 0.000 3.326 485 I HA 0.496 4.679 4.170 0.022 0.000 0.336 485 I C 0.568 176.653 176.117 -0.053 0.000 1.543 485 I CA -0.563 60.754 61.300 0.028 0.000 1.013 485 I CB -0.004 37.989 38.000 -0.011 0.000 1.468 485 I HN 0.616 nan 8.210 nan 0.000 0.515 486 H N 0.551 119.573 119.070 -0.079 0.000 2.399 486 H HA 0.183 4.753 4.556 0.022 0.000 0.300 486 H C -0.023 175.104 175.328 -0.335 0.000 1.048 486 H CA 0.852 56.767 56.048 -0.222 0.000 1.370 486 H CB 0.307 29.880 29.762 -0.314 0.000 1.428 486 H HN 0.536 nan 8.280 nan 0.000 0.534 487 H N 0.203 119.323 119.070 0.083 0.000 2.597 487 H HA 0.150 4.719 4.556 0.022 0.000 0.303 487 H C 1.016 176.311 175.328 -0.055 0.000 1.057 487 H CA -0.293 55.763 56.048 0.013 0.000 1.261 487 H CB 1.575 31.348 29.762 0.018 0.000 1.397 487 H HN 0.041 nan 8.280 nan 0.000 0.461 488 S N 2.941 118.611 115.700 -0.050 0.000 2.353 488 S HA -0.271 4.212 4.470 0.022 0.000 0.222 488 S C 2.603 177.115 174.600 -0.147 0.000 1.035 488 S CA 1.573 59.621 58.200 -0.254 0.000 1.025 488 S CB -0.216 62.633 63.200 -0.585 0.000 0.902 488 S HN 0.892 nan 8.310 nan 0.000 0.440 489 E N 0.883 121.050 120.200 -0.055 0.000 2.130 489 E HA -0.146 4.217 4.350 0.022 0.000 0.196 489 E C 2.133 178.732 176.600 -0.002 0.000 0.998 489 E CA 1.652 58.045 56.400 -0.011 0.000 0.806 489 E CB -1.262 28.448 29.700 0.015 0.000 0.738 489 E HN 0.419 nan 8.360 nan 0.000 0.459 490 V N 0.514 120.437 119.914 0.015 0.000 2.323 490 V HA -0.207 3.926 4.120 0.022 0.000 0.244 490 V C 2.669 178.769 176.094 0.009 0.000 1.041 490 V CA 1.623 63.931 62.300 0.014 0.000 1.025 490 V CB -0.188 31.656 31.823 0.034 0.000 0.656 490 V HN 0.511 nan 8.190 nan 0.000 0.451 491 V N -0.019 119.901 119.914 0.009 0.000 2.343 491 V HA -0.217 3.916 4.120 0.022 0.000 0.247 491 V C 2.347 178.448 176.094 0.011 0.000 1.051 491 V CA 1.629 63.934 62.300 0.009 0.000 1.036 491 V CB -0.552 31.269 31.823 -0.003 0.000 0.654 491 V HN 0.376 nan 8.190 nan 0.000 0.451 492 I N 0.253 120.823 120.570 -0.001 0.000 2.286 492 I HA -0.160 4.023 4.170 0.022 0.000 0.248 492 I C 2.555 178.688 176.117 0.026 0.000 1.115 492 I CA 1.540 62.856 61.300 0.027 0.000 1.392 492 I CB -1.298 36.721 38.000 0.032 0.000 1.065 492 I HN 0.299 nan 8.210 nan 0.000 0.418 493 S N 1.312 117.018 115.700 0.010 0.000 2.368 493 S HA -0.131 4.352 4.470 0.022 0.000 0.224 493 S C 1.738 176.330 174.600 -0.013 0.000 1.029 493 S CA 1.177 59.378 58.200 0.002 0.000 0.988 493 S CB -0.247 62.950 63.200 -0.004 0.000 0.838 493 S HN 0.464 nan 8.310 nan 0.000 0.462 494 N N 2.096 120.783 118.700 -0.022 0.000 2.106 494 N HA 0.023 4.776 4.740 0.022 0.000 0.188 494 N C 1.880 177.331 175.510 -0.098 0.000 1.029 494 N CA 1.328 54.343 53.050 -0.058 0.000 0.848 494 N CB -0.803 37.651 38.487 -0.055 0.000 1.007 494 N HN 0.395 nan 8.380 nan 0.000 0.423 495 A N 1.313 124.109 122.820 -0.039 0.000 1.883 495 A HA -0.097 4.237 4.320 0.022 0.000 0.217 495 A C 2.385 179.995 177.584 0.042 0.000 1.186 495 A CA 1.121 53.171 52.037 0.021 0.000 0.624 495 A CB -0.877 18.221 19.000 0.164 0.000 0.822 495 A HN 0.236 nan 8.150 nan 0.000 0.444 496 L N -0.955 120.290 121.223 0.037 0.000 2.083 496 L HA -0.186 4.167 4.340 0.022 0.000 0.209 496 L C 3.090 179.961 176.870 0.002 0.000 1.083 496 L CA 1.011 55.873 54.840 0.036 0.000 0.752 496 L CB -0.505 41.572 42.059 0.029 0.000 0.899 496 L HN 0.451 nan 8.230 nan 0.000 0.433 497 A N 0.052 122.853 122.820 -0.032 0.000 1.898 497 A HA -0.140 4.193 4.320 0.022 0.000 0.216 497 A C 2.234 179.775 177.584 -0.072 0.000 1.181 497 A CA 1.327 53.336 52.037 -0.047 0.000 0.620 497 A CB -0.633 18.334 19.000 -0.055 0.000 0.819 497 A HN 0.345 nan 8.150 nan 0.000 0.442 498 L N -0.821 120.309 121.223 -0.155 0.000 2.093 498 L HA -0.155 4.198 4.340 0.022 0.000 0.208 498 L C 3.078 179.919 176.870 -0.049 0.000 1.085 498 L CA 0.944 55.645 54.840 -0.231 0.000 0.755 498 L CB -0.527 41.100 42.059 -0.720 0.000 0.904 498 L HN 0.432 nan 8.230 nan 0.000 0.435 499 A N 0.043 122.896 122.820 0.056 0.000 1.933 499 A HA -0.254 4.079 4.320 0.022 0.000 0.218 499 A C 2.393 180.019 177.584 0.071 0.000 1.175 499 A CA 1.901 54.032 52.037 0.156 0.000 0.628 499 A CB -0.408 18.693 19.000 0.169 0.000 0.814 499 A HN 0.309 nan 8.150 nan 0.000 0.444 500 K N -0.282 120.136 120.400 0.030 0.000 2.097 500 K HA -0.162 4.171 4.320 0.022 0.000 0.205 500 K C 1.888 178.490 176.600 0.004 0.000 1.050 500 K CA 1.590 57.883 56.287 0.010 0.000 0.938 500 K CB -0.136 32.361 32.500 -0.004 0.000 0.718 500 K HN 0.635 nan 8.250 nan 0.000 0.442 501 E N 0.323 120.521 120.200 -0.003 0.000 2.106 501 E HA -0.156 4.207 4.350 0.022 0.000 0.192 501 E C 1.253 177.850 176.600 -0.006 0.000 0.984 501 E CA 1.067 57.461 56.400 -0.011 0.000 0.806 501 E CB 0.133 29.820 29.700 -0.022 0.000 0.750 501 E HN 0.362 nan 8.360 nan 0.000 0.458 502 E N 0.317 120.530 120.200 0.022 0.000 2.494 502 E HA 0.028 4.391 4.350 0.022 0.000 0.193 502 E C 0.071 176.688 176.600 0.027 0.000 1.074 502 E CA -0.062 56.356 56.400 0.031 0.000 0.867 502 E CB 0.362 30.119 29.700 0.095 0.000 0.924 502 E HN -0.023 nan 8.360 nan 0.000 0.502 503 S N 0.007 115.719 115.700 0.020 0.000 3.698 503 S HA -0.164 4.319 4.470 0.022 0.000 0.338 503 S C 0.551 175.164 174.600 0.022 0.000 1.089 503 S CA 0.172 58.381 58.200 0.014 0.000 0.991 503 S CB -1.422 61.781 63.200 0.005 0.000 0.909 503 S HN 0.390 nan 8.310 nan 0.000 0.485 504 L N 0.084 121.328 121.223 0.036 0.000 2.616 504 L HA 0.577 4.930 4.340 0.022 0.000 0.229 504 L C 0.738 177.626 176.870 0.031 0.000 1.110 504 L CA 0.374 55.237 54.840 0.037 0.000 0.884 504 L CB 0.446 42.539 42.059 0.057 0.000 1.115 504 L HN 0.594 nan 8.230 nan 0.000 0.481 505 I N -0.797 119.788 120.570 0.025 0.000 2.828 505 I HA 0.233 4.416 4.170 0.022 0.000 0.295 505 I C -1.389 174.727 176.117 -0.001 0.000 1.459 505 I CA -0.410 60.898 61.300 0.013 0.000 1.015 505 I CB 2.616 40.629 38.000 0.022 0.000 1.345 505 I HN -0.057 nan 8.210 nan 0.000 0.449 506 E N 2.822 123.013 120.200 -0.016 0.000 2.316 506 E HA 0.469 4.832 4.350 0.022 0.000 0.258 506 E C -0.877 175.696 176.600 -0.046 0.000 0.952 506 E CA -1.014 55.370 56.400 -0.027 0.000 0.818 506 E CB 1.800 31.484 29.700 -0.027 0.000 1.260 506 E HN 0.490 nan 8.360 nan 0.000 0.416 507 S N 0.070 115.741 115.700 -0.048 0.000 2.552 507 S HA 0.266 4.749 4.470 0.022 0.000 0.289 507 S C 1.056 175.596 174.600 -0.100 0.000 1.304 507 S CA 0.805 58.966 58.200 -0.064 0.000 1.063 507 S CB 0.538 63.707 63.200 -0.051 0.000 0.848 507 S HN 0.878 nan 8.310 nan 0.000 0.499 508 G N 2.843 111.559 108.800 -0.140 0.000 2.320 508 G HA2 -0.224 3.749 3.960 0.022 0.000 0.242 508 G HA3 -0.224 3.749 3.960 0.022 0.000 0.242 508 G C -0.251 174.420 174.900 -0.381 0.000 1.033 508 G CA 0.035 44.997 45.100 -0.229 0.000 0.620 508 G HN 0.658 nan 8.290 nan 0.000 0.517 509 D N 0.657 120.903 120.400 -0.257 0.000 2.423 509 D HA 0.464 5.117 4.640 0.022 0.000 0.238 509 D C 0.652 176.788 176.300 -0.273 0.000 1.142 509 D CA 0.164 54.019 54.000 -0.241 0.000 0.884 509 D CB 0.286 41.034 40.800 -0.086 0.000 1.199 509 D HN 0.211 nan 8.370 nan 0.000 0.438 510 F N 0.298 120.244 119.950 -0.006 0.000 2.371 510 F HA 0.496 5.036 4.527 0.022 0.000 0.329 510 F C 0.823 176.622 175.800 -0.001 0.000 1.107 510 F CA -0.496 57.501 58.000 -0.006 0.000 1.137 510 F CB 1.069 40.060 39.000 -0.015 0.000 1.214 510 F HN 0.221 nan 8.300 nan 0.000 0.536 511 A N 2.985 125.942 122.820 0.228 0.000 2.488 511 A HA 0.658 4.991 4.320 0.022 0.000 0.298 511 A C -1.324 176.324 177.584 0.106 0.000 1.044 511 A CA -0.681 51.433 52.037 0.129 0.000 0.693 511 A CB 0.962 20.020 19.000 0.096 0.000 1.272 511 A HN 0.487 nan 8.150 nan 0.000 0.402 512 I N 2.166 122.775 120.570 0.066 0.000 2.337 512 I HA 0.446 4.629 4.170 0.022 0.000 0.291 512 I C 0.813 176.963 176.117 0.055 0.000 1.046 512 I CA -0.021 61.303 61.300 0.039 0.000 1.324 512 I CB 0.471 38.475 38.000 0.007 0.000 1.409 512 I HN 0.724 nan 8.210 nan 0.000 0.494 513 A N 7.419 130.279 122.820 0.065 0.000 2.305 513 A HA 0.754 5.087 4.320 0.022 0.000 0.322 513 A C -0.280 177.335 177.584 0.052 0.000 1.187 513 A CA -0.470 51.630 52.037 0.106 0.000 0.825 513 A CB 1.181 20.285 19.000 0.173 0.000 1.164 513 A HN 0.613 nan 8.150 nan 0.000 0.498 514 V N 2.038 122.001 119.914 0.081 0.000 2.577 514 V HA 0.909 5.042 4.120 0.022 0.000 0.303 514 V C -0.551 175.584 176.094 0.068 0.000 1.042 514 V CA -0.514 61.774 62.300 -0.019 0.000 0.872 514 V CB 1.096 32.917 31.823 -0.003 0.000 0.998 514 V HN 1.295 nan 8.190 nan 0.000 0.423 515 H N 2.577 121.654 119.070 0.012 0.000 2.954 515 H HA 0.670 5.239 4.556 0.022 0.000 0.262 515 H C -0.139 175.190 175.328 0.001 0.000 1.515 515 H CA -0.353 55.699 56.048 0.006 0.000 1.179 515 H CB 1.338 31.105 29.762 0.008 0.000 1.888 515 H HN 0.987 nan 8.280 nan 0.000 0.645 516 G N -0.385 108.522 108.800 0.178 0.000 2.504 516 G HA2 0.562 4.535 3.960 0.022 0.000 0.288 516 G HA3 0.562 4.535 3.960 0.022 0.000 0.288 516 G C 0.144 175.116 174.900 0.120 0.000 1.182 516 G CA 0.005 45.156 45.100 0.085 0.000 0.894 516 G HN 0.713 nan 8.290 nan 0.000 0.521 526 N N 3.780 122.465 118.700 -0.026 0.000 2.217 526 N HA 0.362 5.116 4.740 0.022 0.000 0.239 526 N C -0.766 174.709 175.510 -0.058 0.000 1.330 526 N CA -0.280 52.751 53.050 -0.031 0.000 0.838 526 N CB 0.424 38.901 38.487 -0.018 0.000 1.287 526 N HN 0.643 nan 8.380 nan 0.000 0.498 527 L N 0.192 121.352 121.223 -0.106 0.000 2.431 527 L HA 0.651 5.004 4.340 0.022 0.000 0.266 527 L C -1.655 175.095 176.870 -0.200 0.000 0.978 527 L CA -0.750 53.992 54.840 -0.163 0.000 0.822 527 L CB 2.252 44.167 42.059 -0.240 0.000 1.310 527 L HN 0.161 nan 8.230 nan 0.000 0.409 528 M N 4.543 124.056 119.600 -0.146 0.000 2.395 528 M HA 0.684 5.177 4.480 0.022 0.000 0.307 528 M C -1.310 174.933 176.300 -0.095 0.000 1.091 528 M CA -0.390 54.840 55.300 -0.117 0.000 0.919 528 M CB 1.786 34.341 32.600 -0.074 0.000 1.662 528 M HN 0.665 nan 8.290 nan 0.000 0.440 529 K N 4.365 124.725 120.400 -0.067 0.000 2.502 529 K HA 0.761 5.095 4.320 0.022 0.000 0.257 529 K C -1.713 174.892 176.600 0.008 0.000 0.938 529 K CA -0.581 55.693 56.287 -0.021 0.000 0.819 529 K CB 1.685 34.191 32.500 0.010 0.000 1.333 529 K HN 0.821 nan 8.250 nan 0.000 0.434 530 I N 2.516 123.092 120.570 0.010 0.000 2.339 530 I HA 0.519 4.702 4.170 0.022 0.000 0.290 530 I C -0.548 175.633 176.117 0.107 0.000 0.994 530 I CA -1.321 59.997 61.300 0.030 0.000 1.191 530 I CB 1.603 39.564 38.000 -0.065 0.000 1.343 530 I HN 0.367 nan 8.210 nan 0.000 0.458 531 V N 6.222 126.231 119.914 0.158 0.000 2.864 531 V HA 0.498 4.631 4.120 0.022 0.000 0.314 531 V C 0.060 176.271 176.094 0.196 0.000 1.073 531 V CA -0.927 61.469 62.300 0.159 0.000 0.956 531 V CB 2.338 34.226 31.823 0.109 0.000 1.023 531 V HN 0.664 nan 8.190 nan 0.000 0.435 532 R N 0.665 121.233 120.500 0.113 0.000 2.428 532 R HA 0.476 4.829 4.340 0.022 0.000 0.294 532 R C -0.535 175.746 176.300 -0.032 0.000 1.000 532 R CA -0.401 55.683 56.100 -0.027 0.000 0.960 532 R CB 1.443 31.686 30.300 -0.095 0.000 1.076 532 R HN 0.821 nan 8.270 nan 0.000 0.475 533 C N 5.505 124.762 119.300 -0.071 0.000 2.576 533 C HA 0.351 4.824 4.460 0.022 0.000 0.401 533 C C -1.811 173.148 174.990 -0.053 0.000 1.314 533 C CA -1.790 57.202 59.018 -0.044 0.000 1.855 533 C CB -0.287 27.427 27.740 -0.043 0.000 2.537 533 C HN 0.592 nan 8.230 nan 0.000 0.578 534 P HA 0.000 nan 4.420 nan 0.000 0.216 534 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 534 P CB 0.000 31.688 31.700 -0.020 0.000 0.726