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 1ivy_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDQDEIQRL PGLAKQPSFR QYSGYLKSSG SKHLHYWFVE SQKDPENSPV DATA SEQUENCE VLWLNGGPGc SSLDGLLTEH GPFLVQPDGV TLEYNPYSWN LIANVLYLES DATA SEQUENCE PAGVGFSYSD DKFYATNDTE VAQSNFEALQ DFFRLFPEYK NNKLFLTGES DATA SEQUENCE YAGIYIPTLA VLVMQDPSMN LQGLAVGNGL SSYEQNDNSL VYFAYYHGLL DATA SEQUENCE GNRLWSSLQT HccSQNKcNF YDNKDLEcVT NLQEVARIVG NSGLNIYNLY DATA SEQUENCE APcAGGVPSH FRYEKDTVVV QDLGNIFTRL PLKRMWHQAL LRSGDKVRMD DATA SEQUENCE PPcTNTTAAS TYLNNPYVRK ALNIPEQLPQ WDMcNFLVNL QYRRLYRSMN DATA SEQUENCE SQYLKLLSSQ KYQILLYNGD VDMACNFMGD EWFVDSLNQK MEVQRRPWLV DATA SEQUENCE KYGDSGEQIA GFVKEFSHIA FLTIKGAGHM VPTDKPLAAF TMFSRFLNKQ DATA SEQUENCE PY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.240 177.584 -0.573 0.000 1.274 1 A CA 0.000 51.484 52.037 -0.921 0.000 0.836 1 A CB 0.000 18.692 19.000 -0.513 0.000 0.831 2 P HA 0.302 nan 4.420 nan 0.000 0.283 2 P C -0.473 176.904 177.300 0.129 0.000 1.412 2 P CA 0.102 63.096 63.100 -0.176 0.000 0.912 2 P CB 1.039 32.663 31.700 -0.128 0.000 1.132 3 D N 2.836 123.311 120.400 0.125 0.000 2.190 3 D HA -0.208 4.431 4.640 -0.002 0.000 0.200 3 D C 1.644 178.037 176.300 0.155 0.000 0.992 3 D CA 1.747 55.856 54.000 0.181 0.000 0.854 3 D CB -0.120 40.736 40.800 0.094 0.000 0.936 3 D HN 0.497 nan 8.370 nan 0.000 0.462 4 Q N 0.034 119.907 119.800 0.123 0.000 2.436 4 Q HA -0.019 4.320 4.340 -0.002 0.000 0.209 4 Q C 0.898 176.980 176.000 0.137 0.000 0.965 4 Q CA 0.900 56.764 55.803 0.101 0.000 0.910 4 Q CB 0.039 28.823 28.738 0.077 0.000 0.980 4 Q HN 0.189 nan 8.270 nan 0.000 0.491 5 D N 0.512 121.058 120.400 0.244 0.000 2.338 5 D HA -0.013 4.626 4.640 -0.002 0.000 0.208 5 D C 0.012 176.454 176.300 0.238 0.000 0.997 5 D CA 0.124 54.306 54.000 0.303 0.000 0.880 5 D CB 0.063 41.170 40.800 0.511 0.000 0.980 5 D HN 0.405 nan 8.370 nan 0.000 0.509 6 E N 0.745 121.043 120.200 0.163 0.000 2.508 6 E HA -0.040 4.309 4.350 -0.002 0.000 0.266 6 E C -0.247 176.244 176.600 -0.182 0.000 1.010 6 E CA 0.130 56.332 56.400 -0.331 0.000 0.955 6 E CB 0.485 29.909 29.700 -0.459 0.000 0.946 6 E HN 0.078 nan 8.360 nan 0.000 0.454 7 I N 4.140 124.580 120.570 -0.217 0.000 2.312 7 I HA 0.114 4.282 4.170 -0.002 0.000 0.291 7 I C 1.361 177.404 176.117 -0.123 0.000 1.031 7 I CA -0.038 61.169 61.300 -0.155 0.000 1.293 7 I CB 1.236 39.142 38.000 -0.156 0.000 1.403 7 I HN 0.742 nan 8.210 nan 0.000 0.484 8 Q N 5.136 124.876 119.800 -0.099 0.000 2.013 8 Q HA 0.210 4.549 4.340 -0.002 0.000 0.195 8 Q C 1.464 177.422 176.000 -0.070 0.000 0.974 8 Q CA 1.315 57.072 55.803 -0.077 0.000 0.826 8 Q CB -0.069 28.635 28.738 -0.058 0.000 0.895 8 Q HN 0.727 nan 8.270 nan 0.000 0.448 9 R N 0.191 120.651 120.500 -0.068 0.000 2.407 9 R HA 0.678 5.017 4.340 -0.002 0.000 0.298 9 R C -0.844 175.414 176.300 -0.070 0.000 1.166 9 R CA -0.514 55.547 56.100 -0.064 0.000 1.006 9 R CB -0.070 30.196 30.300 -0.056 0.000 1.145 9 R HN 0.543 nan 8.270 nan 0.000 0.538 10 L N 4.084 125.261 121.223 -0.077 0.000 2.315 10 L HA 0.453 4.792 4.340 -0.002 0.000 0.283 10 L C -2.210 174.625 176.870 -0.059 0.000 1.089 10 L CA -1.832 52.964 54.840 -0.072 0.000 0.833 10 L CB 1.300 43.307 42.059 -0.087 0.000 1.170 10 L HN 0.436 nan 8.230 nan 0.000 0.442 11 P HA 0.194 nan 4.420 nan 0.000 0.271 11 P C 0.670 178.008 177.300 0.063 0.000 1.233 11 P CA 0.775 63.883 63.100 0.012 0.000 0.795 11 P CB 0.432 32.139 31.700 0.012 0.000 0.936 12 G N -0.867 107.956 108.800 0.039 0.000 2.257 12 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.267 12 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.267 12 G C -0.113 174.718 174.900 -0.116 0.000 0.984 12 G CA 0.010 45.106 45.100 -0.006 0.000 0.626 12 G HN 0.444 nan 8.290 nan 0.000 0.540 13 L N 0.400 121.540 121.223 -0.139 0.000 2.282 13 L HA 0.639 4.978 4.340 -0.002 0.000 0.288 13 L C 1.683 178.524 176.870 -0.048 0.000 1.033 13 L CA -0.160 54.588 54.840 -0.152 0.000 0.807 13 L CB 1.548 43.472 42.059 -0.224 0.000 1.209 13 L HN 0.153 nan 8.230 nan 0.000 0.423 14 A N 4.149 126.969 122.820 -0.001 0.000 1.898 14 A HA -0.045 4.274 4.320 -0.002 0.000 0.214 14 A C 0.776 178.381 177.584 0.034 0.000 1.183 14 A CA 0.924 52.970 52.037 0.014 0.000 0.622 14 A CB -0.032 18.982 19.000 0.023 0.000 0.824 14 A HN 0.730 nan 8.150 nan 0.000 0.444 15 K N 0.059 120.515 120.400 0.092 0.000 2.323 15 K HA 0.535 4.854 4.320 -0.002 0.000 0.259 15 K C -0.793 175.891 176.600 0.140 0.000 0.947 15 K CA -0.854 55.482 56.287 0.082 0.000 0.819 15 K CB 1.343 33.875 32.500 0.053 0.000 1.109 15 K HN -0.047 nan 8.250 nan 0.000 0.429 16 Q N 2.852 122.688 119.800 0.060 0.000 2.386 16 Q HA 0.169 4.507 4.340 -0.002 0.000 0.282 16 Q C -2.205 173.834 176.000 0.064 0.000 1.050 16 Q CA -1.345 54.483 55.803 0.042 0.000 0.918 16 Q CB 0.283 29.010 28.738 -0.018 0.000 1.266 16 Q HN 0.532 nan 8.270 nan 0.000 0.423 17 P HA -0.004 nan 4.420 nan 0.000 0.268 17 P C -0.286 176.849 177.300 -0.275 0.000 1.208 17 P CA 0.213 63.210 63.100 -0.173 0.000 0.777 17 P CB 0.664 31.965 31.700 -0.665 0.000 0.875 18 S N 0.646 116.222 115.700 -0.208 0.000 2.556 18 S HA 0.193 4.662 4.470 -0.002 0.000 0.216 18 S C 0.238 174.858 174.600 0.034 0.000 0.970 18 S CA -0.278 57.897 58.200 -0.042 0.000 0.912 18 S CB -0.846 62.385 63.200 0.052 0.000 0.790 18 S HN 0.417 nan 8.310 nan 0.000 0.504 19 F N 0.233 120.260 119.950 0.127 0.000 2.593 19 F HA 0.761 5.287 4.527 -0.002 0.000 0.320 19 F C -0.194 175.704 175.800 0.164 0.000 1.060 19 F CA -1.746 56.337 58.000 0.138 0.000 0.940 19 F CB 1.046 40.122 39.000 0.126 0.000 1.268 19 F HN -0.289 nan 8.300 nan 0.000 0.475 20 R N 1.562 122.234 120.500 0.287 0.000 2.490 20 R HA 0.478 4.817 4.340 -0.002 0.000 0.278 20 R C -1.053 175.487 176.300 0.402 0.000 1.069 20 R CA -0.777 55.459 56.100 0.226 0.000 1.080 20 R CB 1.100 31.591 30.300 0.319 0.000 1.030 20 R HN 0.902 nan 8.270 nan 0.000 0.491 21 Q N 1.304 121.240 119.800 0.226 0.000 2.315 21 Q HA 0.413 4.752 4.340 -0.002 0.000 0.273 21 Q C -1.629 174.475 176.000 0.173 0.000 1.053 21 Q CA -0.923 55.142 55.803 0.436 0.000 0.817 21 Q CB 1.505 30.604 28.738 0.602 0.000 1.326 21 Q HN 0.457 nan 8.270 nan 0.000 0.423 22 Y N 0.320 120.910 120.300 0.483 0.000 2.549 22 Y HA 0.752 5.301 4.550 -0.002 0.000 0.339 22 Y C -0.200 175.715 175.900 0.026 0.000 1.053 22 Y CA -1.037 57.275 58.100 0.353 0.000 1.105 22 Y CB 2.781 41.664 38.460 0.705 0.000 1.258 22 Y HN 0.732 nan 8.280 nan 0.000 0.478 23 S N 0.532 116.196 115.700 -0.060 0.000 2.668 23 S HA 0.833 5.302 4.470 -0.002 0.000 0.277 23 S C -0.498 173.949 174.600 -0.255 0.000 1.170 23 S CA 0.226 58.211 58.200 -0.360 0.000 0.994 23 S CB 0.691 63.658 63.200 -0.388 0.000 1.051 23 S HN 1.167 nan 8.310 nan 0.000 0.484 24 G N 2.929 111.443 108.800 -0.477 0.000 2.604 24 G HA2 0.532 4.491 3.960 -0.002 0.000 0.242 24 G HA3 0.532 4.491 3.960 -0.002 0.000 0.242 24 G C -2.323 172.678 174.900 0.168 0.000 1.208 24 G CA -0.385 44.772 45.100 0.096 0.000 0.912 24 G HN 0.560 nan 8.290 nan 0.000 0.502 25 Y N -0.547 120.098 120.300 0.576 0.000 2.477 25 Y HA 0.718 5.266 4.550 -0.002 0.000 0.347 25 Y C -0.057 176.102 175.900 0.432 0.000 0.981 25 Y CA -0.685 57.735 58.100 0.534 0.000 1.033 25 Y CB 2.365 41.068 38.460 0.404 0.000 1.245 25 Y HN 0.329 nan 8.280 nan 0.000 0.455 26 L N 4.001 125.497 121.223 0.454 0.000 2.322 26 L HA 0.507 4.846 4.340 -0.002 0.000 0.281 26 L C -0.378 176.637 176.870 0.242 0.000 1.014 26 L CA -1.074 53.908 54.840 0.237 0.000 0.815 26 L CB 1.586 43.704 42.059 0.099 0.000 1.247 26 L HN 0.572 nan 8.230 nan 0.000 0.421 27 K N 1.586 122.100 120.400 0.190 0.000 2.218 27 K HA 0.570 4.889 4.320 -0.002 0.000 0.276 27 K C -0.447 176.186 176.600 0.055 0.000 1.022 27 K CA -0.394 55.983 56.287 0.152 0.000 0.946 27 K CB 1.986 34.583 32.500 0.160 0.000 1.000 27 K HN 0.475 nan 8.250 nan 0.000 0.468 28 S N 1.083 116.777 115.700 -0.010 0.000 2.740 28 S HA 0.348 4.817 4.470 -0.002 0.000 0.300 28 S C -0.818 173.761 174.600 -0.034 0.000 1.147 28 S CA -0.567 57.627 58.200 -0.010 0.000 0.871 28 S CB 1.001 64.200 63.200 -0.001 0.000 1.173 28 S HN 0.848 nan 8.310 nan 0.000 0.510 29 S N 1.012 116.711 115.700 -0.001 0.000 2.542 29 S HA 0.426 4.895 4.470 -0.002 0.000 0.287 29 S C 1.211 175.791 174.600 -0.033 0.000 1.315 29 S CA 0.362 58.564 58.200 0.003 0.000 1.037 29 S CB -1.066 62.151 63.200 0.029 0.000 0.822 29 S HN 2.139 nan 8.310 nan 0.000 0.513 30 G N 2.120 110.905 108.800 -0.025 0.000 2.596 30 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.295 30 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.295 30 G C 0.593 175.442 174.900 -0.085 0.000 1.240 30 G CA 0.697 45.773 45.100 -0.039 0.000 0.985 30 G HN 2.231 nan 8.290 nan 0.000 0.555 31 S N 0.175 115.812 115.700 -0.105 0.000 2.618 31 S HA 0.430 4.899 4.470 -0.002 0.000 0.242 31 S C 0.481 174.828 174.600 -0.422 0.000 0.972 31 S CA 0.458 58.556 58.200 -0.172 0.000 1.004 31 S CB 0.190 63.355 63.200 -0.057 0.000 0.778 31 S HN 0.682 nan 8.310 nan 0.000 0.459 32 K N 1.615 121.769 120.400 -0.409 0.000 2.218 32 K HA 0.381 4.700 4.320 -0.002 0.000 0.276 32 K C -1.014 175.165 176.600 -0.702 0.000 1.022 32 K CA -0.263 55.764 56.287 -0.433 0.000 0.946 32 K CB 0.423 32.841 32.500 -0.137 0.000 1.000 32 K HN 0.461 nan 8.250 nan 0.000 0.468 33 H N 1.688 120.655 119.070 -0.171 0.000 3.013 33 H HA 0.254 4.809 4.556 -0.002 0.000 0.326 33 H C -1.010 174.476 175.328 0.263 0.000 0.973 33 H CA -0.563 55.452 56.048 -0.054 0.000 1.369 33 H CB 0.861 30.345 29.762 -0.463 0.000 1.598 33 H HN 0.185 nan 8.280 nan 0.000 0.518 34 L N 3.521 124.983 121.223 0.399 0.000 2.257 34 L HA 0.189 4.528 4.340 -0.002 0.000 0.290 34 L C 0.558 177.631 176.870 0.339 0.000 1.044 34 L CA -0.436 54.613 54.840 0.347 0.000 0.810 34 L CB 0.580 42.751 42.059 0.187 0.000 1.193 34 L HN 0.672 nan 8.230 nan 0.000 0.425 35 H N 4.754 123.903 119.070 0.131 0.000 2.975 35 H HA 0.076 4.631 4.556 -0.002 0.000 0.303 35 H C -1.167 174.247 175.328 0.144 0.000 1.023 35 H CA -0.279 55.632 56.048 -0.228 0.000 1.473 35 H CB 0.528 30.215 29.762 -0.125 0.000 1.498 35 H HN 0.534 nan 8.280 nan 0.000 0.549 36 Y N 4.625 124.676 120.300 -0.415 0.000 2.567 36 Y HA 0.448 4.997 4.550 -0.002 0.000 0.333 36 Y C -1.570 174.255 175.900 -0.124 0.000 1.106 36 Y CA -1.735 56.257 58.100 -0.179 0.000 1.157 36 Y CB 1.229 39.718 38.460 0.047 0.000 1.277 36 Y HN 0.545 nan 8.280 nan 0.000 0.490 37 W N 5.847 127.129 121.300 -0.031 0.000 2.664 37 W HA 0.380 5.039 4.660 -0.002 0.000 0.314 37 W C -2.618 174.156 176.519 0.424 0.000 1.010 37 W CA -2.140 55.245 57.345 0.068 0.000 1.306 37 W CB 1.248 30.757 29.460 0.081 0.000 1.254 37 W HN 0.579 nan 8.180 nan 0.000 0.404 38 F N 6.727 127.103 119.950 0.711 0.000 2.408 38 F HA 0.595 5.121 4.527 -0.002 0.000 0.344 38 F C -0.513 175.661 175.800 0.624 0.000 1.112 38 F CA -0.868 57.483 58.000 0.585 0.000 1.096 38 F CB 1.141 40.462 39.000 0.535 0.000 1.129 38 F HN 0.069 nan 8.300 nan 0.000 0.486 39 V N 3.336 123.226 119.914 -0.040 0.000 2.483 39 V HA 0.531 4.650 4.120 -0.002 0.000 0.297 39 V C -0.463 175.378 176.094 -0.422 0.000 1.027 39 V CA -0.792 61.503 62.300 -0.008 0.000 0.855 39 V CB 1.162 32.995 31.823 0.017 0.000 0.995 39 V HN 0.806 nan 8.190 nan 0.000 0.424 40 E N 2.496 122.577 120.200 -0.198 0.000 2.390 40 E HA 0.301 4.650 4.350 -0.002 0.000 0.261 40 E C 0.413 176.941 176.600 -0.120 0.000 1.076 40 E CA -0.194 56.090 56.400 -0.192 0.000 0.905 40 E CB 1.239 31.046 29.700 0.178 0.000 0.984 40 E HN 0.906 nan 8.360 nan 0.000 0.427 41 S N 0.990 116.644 115.700 -0.077 0.000 2.558 41 S HA -0.120 4.349 4.470 -0.002 0.000 0.287 41 S C 0.790 175.392 174.600 0.005 0.000 1.321 41 S CA 0.284 58.459 58.200 -0.043 0.000 1.048 41 S CB 0.560 63.774 63.200 0.024 0.000 0.844 41 S HN 0.482 nan 8.310 nan 0.000 0.512 42 Q N 1.523 121.303 119.800 -0.033 0.000 2.425 42 Q HA 0.180 4.518 4.340 -0.002 0.000 0.204 42 Q C -0.033 176.014 176.000 0.079 0.000 0.933 42 Q CA 0.523 56.351 55.803 0.042 0.000 0.939 42 Q CB 0.216 28.943 28.738 -0.019 0.000 1.044 42 Q HN 0.525 nan 8.270 nan 0.000 0.513 43 K N 0.897 121.336 120.400 0.066 0.000 2.652 43 K HA 0.061 4.380 4.320 -0.002 0.000 0.249 43 K C -1.581 175.065 176.600 0.078 0.000 0.986 43 K CA -0.292 56.036 56.287 0.070 0.000 0.867 43 K CB 1.021 33.551 32.500 0.050 0.000 1.201 43 K HN -0.141 nan 8.250 nan 0.000 0.450 44 D N 4.200 124.658 120.400 0.096 0.000 2.718 44 D HA -0.092 4.547 4.640 -0.002 0.000 0.242 44 D C -1.488 174.897 176.300 0.141 0.000 1.123 44 D CA 0.493 54.558 54.000 0.109 0.000 0.690 44 D CB 0.148 40.997 40.800 0.082 0.000 1.059 44 D HN 0.479 nan 8.370 nan 0.000 0.429 45 P HA -0.200 nan 4.420 nan 0.000 0.218 45 P C 1.402 178.912 177.300 0.350 0.000 1.148 45 P CA 2.347 65.583 63.100 0.228 0.000 0.822 45 P CB -0.021 31.845 31.700 0.277 0.000 0.784 46 E N 0.092 120.481 120.200 0.316 0.000 2.118 46 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 46 E C 1.703 178.472 176.600 0.281 0.000 0.992 46 E CA 1.884 58.473 56.400 0.314 0.000 0.804 46 E CB -1.940 27.875 29.700 0.191 0.000 0.741 46 E HN 0.567 nan 8.360 nan 0.000 0.458 47 N N -0.181 118.642 118.700 0.205 0.000 2.282 47 N HA 0.387 5.126 4.740 -0.002 0.000 0.240 47 N C 0.403 175.994 175.510 0.134 0.000 1.182 47 N CA 0.375 53.520 53.050 0.159 0.000 0.874 47 N CB 0.788 39.339 38.487 0.107 0.000 1.126 47 N HN 0.234 nan 8.380 nan 0.000 0.516 48 S N 1.808 117.596 115.700 0.147 0.000 2.541 48 S HA 0.570 5.039 4.470 -0.002 0.000 0.283 48 S C -2.514 172.154 174.600 0.113 0.000 1.196 48 S CA -1.111 57.147 58.200 0.095 0.000 1.062 48 S CB 1.813 65.054 63.200 0.069 0.000 1.009 48 S HN 0.299 nan 8.310 nan 0.000 0.502 49 P HA 0.074 nan 4.420 nan 0.000 0.268 49 P C -1.067 176.339 177.300 0.176 0.000 1.208 49 P CA -0.214 63.005 63.100 0.199 0.000 0.777 49 P CB 0.376 32.228 31.700 0.252 0.000 0.875 50 V N 3.847 123.892 119.914 0.217 0.000 2.383 50 V HA 0.198 4.317 4.120 -0.002 0.000 0.275 50 V C 0.168 176.390 176.094 0.214 0.000 1.036 50 V CA -0.277 62.124 62.300 0.170 0.000 0.889 50 V CB 1.493 33.429 31.823 0.188 0.000 0.985 50 V HN 0.205 nan 8.190 nan 0.000 0.459 51 V N 6.608 126.625 119.914 0.172 0.000 2.378 51 V HA 0.394 4.513 4.120 -0.002 0.000 0.288 51 V C -0.246 175.902 176.094 0.089 0.000 1.016 51 V CA -0.606 61.826 62.300 0.220 0.000 0.840 51 V CB 1.648 33.651 31.823 0.300 0.000 0.994 51 V HN 0.705 nan 8.190 nan 0.000 0.431 52 L N 5.923 127.196 121.223 0.084 0.000 2.326 52 L HA 0.516 4.855 4.340 -0.002 0.000 0.278 52 L C -0.828 176.098 176.870 0.094 0.000 1.092 52 L CA 0.147 54.980 54.840 -0.011 0.000 0.810 52 L CB 0.903 42.931 42.059 -0.052 0.000 1.153 52 L HN 0.777 nan 8.230 nan 0.000 0.439 53 W N 7.971 129.163 121.300 -0.179 0.000 2.600 53 W HA 0.546 5.205 4.660 -0.002 0.000 0.325 53 W C -2.295 174.203 176.519 -0.034 0.000 1.034 53 W CA -0.916 56.353 57.345 -0.126 0.000 1.226 53 W CB 1.605 30.879 29.460 -0.311 0.000 1.379 53 W HN 0.426 nan 8.180 nan 0.000 0.466 54 L N 5.913 126.711 121.223 -0.708 0.000 2.385 54 L HA 0.312 4.651 4.340 -0.002 0.000 0.273 54 L C 0.015 176.478 176.870 -0.679 0.000 0.990 54 L CA -0.728 53.834 54.840 -0.464 0.000 0.821 54 L CB 2.121 44.057 42.059 -0.205 0.000 1.279 54 L HN 0.451 nan 8.230 nan 0.000 0.412 55 N N 0.132 118.696 118.700 -0.225 0.000 2.418 55 N HA 0.575 5.313 4.740 -0.002 0.000 0.283 55 N C 0.372 175.904 175.510 0.036 0.000 1.267 55 N CA 0.261 53.269 53.050 -0.070 0.000 0.975 55 N CB 1.128 39.704 38.487 0.149 0.000 1.167 55 N HN 0.698 nan 8.380 nan 0.000 0.581 56 G N -2.359 106.468 108.800 0.046 0.000 3.345 56 G HA2 0.579 4.538 3.960 -0.002 0.000 0.202 56 G HA3 0.579 4.538 3.960 -0.002 0.000 0.202 56 G C 0.270 175.202 174.900 0.054 0.000 1.740 56 G CA 0.198 45.344 45.100 0.076 0.000 0.806 56 G HN 0.844 nan 8.290 nan 0.000 0.718 57 G N 0.092 108.880 108.800 -0.020 0.000 2.222 57 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.218 57 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.218 57 G C -2.497 172.202 174.900 -0.334 0.000 1.450 57 G CA 0.137 45.163 45.100 -0.122 0.000 1.361 57 G HN 0.830 nan 8.290 nan 0.000 0.474 58 P HA 0.405 nan 4.420 nan 0.000 0.271 58 P C 0.716 177.798 177.300 -0.363 0.000 1.216 58 P CA 2.021 64.668 63.100 -0.755 0.000 0.776 58 P CB 0.944 31.649 31.700 -1.659 0.000 0.881 59 G N 1.022 109.716 108.800 -0.176 0.000 2.143 59 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.175 59 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.175 59 G C -0.157 174.688 174.900 -0.093 0.000 1.004 59 G CA -0.389 44.642 45.100 -0.117 0.000 0.671 59 G HN 0.676 nan 8.290 nan 0.000 0.512 60 c N 0.319 118.891 118.600 -0.048 0.000 2.454 60 c HA 0.845 5.414 4.570 -0.002 0.000 0.336 60 c C 1.061 175.159 174.090 0.013 0.000 1.189 60 c CA -0.120 56.188 56.329 -0.034 0.000 1.877 60 c CB 1.548 44.063 42.510 0.009 0.000 2.348 60 c HN 0.653 nan 8.230 nan 0.000 0.508 61 S N 0.897 116.603 115.700 0.010 0.000 2.545 61 S HA 0.138 4.607 4.470 -0.002 0.000 0.275 61 S C 1.006 175.756 174.600 0.249 0.000 1.299 61 S CA -0.324 57.960 58.200 0.139 0.000 1.048 61 S CB 0.657 63.983 63.200 0.210 0.000 0.938 61 S HN 0.779 nan 8.310 nan 0.000 0.496 62 S N 4.642 120.514 115.700 0.287 0.000 2.607 62 S HA 0.107 4.576 4.470 -0.002 0.000 0.224 62 S C 1.353 176.186 174.600 0.387 0.000 0.969 62 S CA 0.147 58.578 58.200 0.384 0.000 0.927 62 S CB -0.247 63.185 63.200 0.386 0.000 0.772 62 S HN 0.717 nan 8.310 nan 0.000 0.533 63 L N 0.999 122.426 121.223 0.341 0.000 2.599 63 L HA 0.033 4.371 4.340 -0.002 0.000 0.230 63 L C 2.049 178.966 176.870 0.079 0.000 1.141 63 L CA 0.482 55.425 54.840 0.171 0.000 0.877 63 L CB -0.314 41.931 42.059 0.310 0.000 1.009 63 L HN 0.203 nan 8.230 nan 0.000 0.447 64 D N 0.669 121.182 120.400 0.189 0.000 2.120 64 D HA -0.094 4.544 4.640 -0.002 0.000 0.202 64 D C 2.115 178.386 176.300 -0.049 0.000 0.972 64 D CA 1.384 55.455 54.000 0.120 0.000 0.837 64 D CB 0.166 41.074 40.800 0.180 0.000 0.989 64 D HN 0.160 nan 8.370 nan 0.000 0.469 65 G N 0.881 109.690 108.800 0.016 0.000 2.432 65 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 65 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 65 G C 1.737 176.285 174.900 -0.586 0.000 1.135 65 G CA 0.761 45.674 45.100 -0.312 0.000 0.767 65 G HN 0.366 nan 8.290 nan 0.000 0.550 66 L N -0.309 120.519 121.223 -0.657 0.000 2.022 66 L HA 0.235 4.574 4.340 -0.002 0.000 0.204 66 L C 2.687 179.147 176.870 -0.684 0.000 1.076 66 L CA 0.770 54.943 54.840 -1.112 0.000 0.749 66 L CB -0.143 40.952 42.059 -1.606 0.000 0.903 66 L HN 0.131 nan 8.230 nan 0.000 0.439 67 L N -0.654 120.275 121.223 -0.489 0.000 2.376 67 L HA -0.095 4.244 4.340 -0.002 0.000 0.219 67 L C 2.074 178.805 176.870 -0.230 0.000 1.133 67 L CA 1.448 56.098 54.840 -0.318 0.000 0.816 67 L CB -0.535 41.388 42.059 -0.227 0.000 0.933 67 L HN 0.545 nan 8.230 nan 0.000 0.449 68 T N -5.837 108.582 114.554 -0.226 0.000 2.986 68 T HA 0.161 4.510 4.350 -0.002 0.000 0.264 68 T C 1.172 175.743 174.700 -0.214 0.000 0.964 68 T CA -0.270 61.733 62.100 -0.162 0.000 0.895 68 T CB 0.576 69.398 68.868 -0.078 0.000 1.163 68 T HN 0.230 nan 8.240 nan 0.000 0.517 69 E N 1.120 121.103 120.200 -0.361 0.000 2.329 69 E HA 0.153 4.502 4.350 -0.002 0.000 0.189 69 E C 0.829 177.112 176.600 -0.527 0.000 0.997 69 E CA 0.517 56.625 56.400 -0.487 0.000 1.062 69 E CB 0.237 29.488 29.700 -0.748 0.000 1.260 69 E HN 0.733 nan 8.360 nan 0.000 0.490 70 H N -0.457 118.225 119.070 -0.646 0.000 2.750 70 H HA 0.423 4.978 4.556 -0.002 0.000 0.252 70 H C 0.253 175.266 175.328 -0.525 0.000 1.176 70 H CA -0.231 55.399 56.048 -0.697 0.000 0.987 70 H CB -0.262 28.649 29.762 -1.418 0.000 1.810 70 H HN 0.142 nan 8.280 nan 0.000 0.630 71 G N 1.594 110.163 108.800 -0.385 0.000 2.634 71 G HA2 0.226 4.184 3.960 -0.002 0.000 0.255 71 G HA3 0.226 4.184 3.960 -0.002 0.000 0.255 71 G C -1.216 173.364 174.900 -0.533 0.000 1.205 71 G CA -1.283 43.482 45.100 -0.557 0.000 0.884 71 G HN 0.151 nan 8.290 nan 0.000 0.549 72 P HA 0.008 nan 4.420 nan 0.000 0.225 72 P C -0.344 176.669 177.300 -0.478 0.000 1.148 72 P CA 1.012 63.745 63.100 -0.612 0.000 0.779 72 P CB -0.092 31.176 31.700 -0.720 0.000 0.780 73 F N -1.721 118.099 119.950 -0.215 0.000 2.645 73 F HA 0.634 5.160 4.527 -0.002 0.000 0.310 73 F C -0.961 174.658 175.800 -0.302 0.000 1.102 73 F CA -1.938 55.882 58.000 -0.300 0.000 0.952 73 F CB 0.675 39.393 39.000 -0.470 0.000 1.326 73 F HN -0.404 nan 8.300 nan 0.000 0.456 74 L N 2.306 123.507 121.223 -0.037 0.000 2.381 74 L HA 0.673 5.012 4.340 -0.002 0.000 0.268 74 L C -0.400 176.384 176.870 -0.144 0.000 0.997 74 L CA -1.461 53.309 54.840 -0.117 0.000 0.818 74 L CB 2.053 44.048 42.059 -0.107 0.000 1.310 74 L HN 0.734 nan 8.230 nan 0.000 0.416 75 V N 2.860 122.657 119.914 -0.195 0.000 2.843 75 V HA 0.144 4.263 4.120 -0.002 0.000 0.305 75 V C -0.030 175.990 176.094 -0.125 0.000 1.065 75 V CA -0.082 62.079 62.300 -0.232 0.000 1.116 75 V CB 1.284 32.961 31.823 -0.243 0.000 0.968 75 V HN 0.718 nan 8.190 nan 0.000 0.487 76 Q N 5.470 125.207 119.800 -0.105 0.000 2.195 76 Q HA 0.407 4.745 4.340 -0.002 0.000 0.250 76 Q C -1.814 174.172 176.000 -0.023 0.000 0.988 76 Q CA -2.055 53.717 55.803 -0.052 0.000 0.911 76 Q CB 0.659 29.369 28.738 -0.046 0.000 1.258 76 Q HN 0.463 nan 8.270 nan 0.000 0.475 77 P HA -0.172 nan 4.420 nan 0.000 0.219 77 P C 0.399 177.710 177.300 0.017 0.000 1.146 77 P CA 1.427 64.532 63.100 0.009 0.000 0.808 77 P CB 0.208 31.914 31.700 0.010 0.000 0.779 78 D N -1.346 119.062 120.400 0.013 0.000 2.310 78 D HA -0.043 4.596 4.640 -0.002 0.000 0.212 78 D C 1.433 177.759 176.300 0.044 0.000 0.965 78 D CA 1.108 55.122 54.000 0.024 0.000 0.879 78 D CB -1.385 39.426 40.800 0.018 0.000 0.921 78 D HN 0.184 nan 8.370 nan 0.000 0.510 79 G N -0.747 108.081 108.800 0.046 0.000 2.198 79 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.260 79 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.260 79 G C 0.714 175.706 174.900 0.154 0.000 1.025 79 G CA 0.567 45.724 45.100 0.095 0.000 0.769 79 G HN 0.440 nan 8.290 nan 0.000 0.507 80 V N -1.306 118.670 119.914 0.103 0.000 3.165 80 V HA 0.215 4.334 4.120 -0.002 0.000 0.231 80 V C 1.391 177.525 176.094 0.067 0.000 1.365 80 V CA 1.531 63.913 62.300 0.138 0.000 1.286 80 V CB 0.543 32.410 31.823 0.073 0.000 1.081 80 V HN 0.345 nan 8.190 nan 0.000 0.477 81 T N 2.890 117.430 114.554 -0.024 0.000 2.909 81 T HA 0.682 5.031 4.350 -0.002 0.000 0.286 81 T C -0.563 174.026 174.700 -0.185 0.000 1.002 81 T CA 0.022 62.072 62.100 -0.083 0.000 1.074 81 T CB 1.406 70.243 68.868 -0.052 0.000 0.984 81 T HN 0.040 nan 8.240 nan 0.000 0.495 82 L N 2.722 123.805 121.223 -0.233 0.000 2.356 82 L HA 0.527 4.866 4.340 -0.002 0.000 0.277 82 L C -0.081 176.667 176.870 -0.204 0.000 0.996 82 L CA -0.928 53.736 54.840 -0.295 0.000 0.822 82 L CB 1.675 43.429 42.059 -0.508 0.000 1.256 82 L HN 0.460 nan 8.230 nan 0.000 0.413 83 E N 2.140 122.268 120.200 -0.121 0.000 2.199 83 E HA 0.332 4.681 4.350 -0.002 0.000 0.269 83 E C -1.106 175.486 176.600 -0.013 0.000 0.899 83 E CA -0.779 55.596 56.400 -0.043 0.000 0.772 83 E CB 2.180 31.878 29.700 -0.002 0.000 1.155 83 E HN 0.266 nan 8.360 nan 0.000 0.408 84 Y N 1.515 121.869 120.300 0.090 0.000 2.683 84 Y HA -0.060 4.489 4.550 -0.002 0.000 0.340 84 Y C 1.238 177.137 175.900 -0.001 0.000 1.245 84 Y CA 0.604 58.765 58.100 0.102 0.000 1.485 84 Y CB 0.407 38.924 38.460 0.095 0.000 1.328 84 Y HN 0.346 nan 8.280 nan 0.000 0.603 85 N N 3.195 121.947 118.700 0.086 0.000 2.446 85 N HA 0.309 5.048 4.740 -0.002 0.000 0.265 85 N C -2.427 172.995 175.510 -0.147 0.000 0.975 85 N CA -2.559 50.469 53.050 -0.037 0.000 0.928 85 N CB 1.677 40.121 38.487 -0.071 0.000 1.160 85 N HN 0.144 nan 8.380 nan 0.000 0.495 86 P HA 0.025 nan 4.420 nan 0.000 0.230 86 P C -0.341 176.397 177.300 -0.937 0.000 1.158 86 P CA 1.061 63.761 63.100 -0.666 0.000 0.769 86 P CB 0.029 31.191 31.700 -0.897 0.000 0.807 87 Y N -1.801 118.408 120.300 -0.153 0.000 2.681 87 Y HA 0.324 4.873 4.550 -0.002 0.000 0.267 87 Y C 0.998 176.925 175.900 0.046 0.000 1.166 87 Y CA -0.805 57.183 58.100 -0.186 0.000 1.209 87 Y CB -0.513 37.952 38.460 0.008 0.000 1.161 87 Y HN -0.225 nan 8.280 nan 0.000 0.534 88 S N 0.201 115.910 115.700 0.014 0.000 2.546 88 S HA -0.109 4.360 4.470 -0.002 0.000 0.290 88 S C 0.794 175.607 174.600 0.354 0.000 1.290 88 S CA -0.221 58.023 58.200 0.074 0.000 1.069 88 S CB 0.306 63.441 63.200 -0.109 0.000 0.846 88 S HN 0.528 nan 8.310 nan 0.000 0.495 89 W N 3.675 124.908 121.300 -0.111 0.000 2.425 89 W HA -0.019 4.640 4.660 -0.002 0.000 0.277 89 W C 2.129 178.614 176.519 -0.056 0.000 1.231 89 W CA 0.585 57.772 57.345 -0.265 0.000 1.248 89 W CB -0.908 27.855 29.460 -1.162 0.000 1.117 89 W HN 0.857 nan 8.180 nan 0.000 0.568 90 N N 1.047 119.780 118.700 0.055 0.000 2.575 90 N HA -0.089 4.650 4.740 -0.002 0.000 0.192 90 N C 1.218 176.689 175.510 -0.065 0.000 1.200 90 N CA 0.610 53.616 53.050 -0.073 0.000 0.897 90 N CB -0.703 37.619 38.487 -0.276 0.000 0.990 90 N HN 0.230 nan 8.380 nan 0.000 0.449 91 L N 0.254 121.526 121.223 0.081 0.000 2.217 91 L HA 0.056 4.395 4.340 -0.002 0.000 0.211 91 L C 1.786 178.729 176.870 0.122 0.000 1.107 91 L CA 0.906 55.789 54.840 0.072 0.000 0.783 91 L CB -0.110 42.013 42.059 0.107 0.000 0.919 91 L HN 0.275 nan 8.230 nan 0.000 0.442 92 I N -4.931 115.746 120.570 0.178 0.000 4.310 92 I HA 0.549 4.718 4.170 -0.002 0.000 0.328 92 I C 0.233 176.370 176.117 0.033 0.000 1.406 92 I CA -0.459 60.890 61.300 0.083 0.000 1.174 92 I CB 0.427 38.438 38.000 0.019 0.000 1.279 92 I HN -0.071 nan 8.210 nan 0.000 0.471 93 A N 0.951 123.817 122.820 0.077 0.000 2.606 93 A HA 0.626 4.945 4.320 -0.002 0.000 0.293 93 A C -1.386 176.192 177.584 -0.010 0.000 1.082 93 A CA -0.686 51.389 52.037 0.063 0.000 0.685 93 A CB 1.128 20.238 19.000 0.183 0.000 1.284 93 A HN 0.177 nan 8.150 nan 0.000 0.408 94 N N 0.979 119.654 118.700 -0.041 0.000 2.437 94 N HA 0.402 5.141 4.740 -0.002 0.000 0.243 94 N C -0.892 174.547 175.510 -0.117 0.000 1.041 94 N CA 0.052 52.979 53.050 -0.205 0.000 0.940 94 N CB 1.495 39.867 38.487 -0.190 0.000 1.133 94 N HN 0.371 nan 8.380 nan 0.000 0.506 95 V N 2.864 122.650 119.914 -0.213 0.000 2.427 95 V HA 0.338 4.457 4.120 -0.002 0.000 0.286 95 V C 0.094 176.155 176.094 -0.055 0.000 1.034 95 V CA -0.912 61.296 62.300 -0.154 0.000 0.893 95 V CB 1.605 33.265 31.823 -0.272 0.000 0.982 95 V HN 0.408 nan 8.190 nan 0.000 0.452 96 L N 6.204 127.413 121.223 -0.023 0.000 2.294 96 L HA 0.562 4.901 4.340 -0.002 0.000 0.283 96 L C -1.125 175.716 176.870 -0.048 0.000 1.015 96 L CA -0.120 54.789 54.840 0.116 0.000 0.831 96 L CB 0.747 42.677 42.059 -0.215 0.000 1.217 96 L HN 0.544 nan 8.230 nan 0.000 0.420 97 Y N 5.647 126.067 120.300 0.200 0.000 2.383 97 Y HA 0.525 5.074 4.550 -0.002 0.000 0.344 97 Y C -0.297 175.712 175.900 0.182 0.000 0.986 97 Y CA -0.401 57.825 58.100 0.210 0.000 1.175 97 Y CB 1.409 39.949 38.460 0.133 0.000 1.152 97 Y HN 0.514 nan 8.280 nan 0.000 0.511 98 L N 4.514 125.878 121.223 0.236 0.000 2.319 98 L HA 0.424 4.763 4.340 -0.002 0.000 0.281 98 L C -0.513 176.448 176.870 0.151 0.000 1.005 98 L CA -0.672 54.262 54.840 0.155 0.000 0.828 98 L CB 1.067 43.155 42.059 0.048 0.000 1.227 98 L HN 0.544 nan 8.230 nan 0.000 0.415 99 E N 3.526 123.835 120.200 0.181 0.000 2.070 99 E HA 0.290 4.638 4.350 -0.002 0.000 0.282 99 E C -0.658 176.012 176.600 0.117 0.000 1.104 99 E CA -0.073 56.443 56.400 0.192 0.000 0.876 99 E CB 0.734 30.619 29.700 0.309 0.000 1.055 99 E HN 0.503 nan 8.360 nan 0.000 0.401 100 S N 4.021 119.739 115.700 0.030 0.000 2.549 100 S HA 0.559 5.028 4.470 -0.002 0.000 0.280 100 S C -2.518 172.016 174.600 -0.110 0.000 1.109 100 S CA -1.584 56.587 58.200 -0.049 0.000 0.905 100 S CB 1.521 64.644 63.200 -0.128 0.000 1.081 100 S HN 0.228 nan 8.310 nan 0.000 0.477 101 P HA 0.407 nan 4.420 nan 0.000 0.312 101 P C -0.677 176.626 177.300 0.005 0.000 1.308 101 P CA -0.467 62.623 63.100 -0.017 0.000 0.743 101 P CB 0.179 31.911 31.700 0.054 0.000 1.364 102 A N -1.359 121.487 122.820 0.044 0.000 2.531 102 A HA 0.414 4.733 4.320 -0.002 0.000 0.236 102 A C 1.328 178.709 177.584 -0.338 0.000 1.062 102 A CA 0.924 52.979 52.037 0.030 0.000 0.760 102 A CB -1.565 17.557 19.000 0.204 0.000 0.995 102 A HN 0.892 nan 8.150 nan 0.000 0.501 103 G N 0.631 109.114 108.800 -0.527 0.000 2.232 103 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.226 103 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.226 103 G C 0.213 174.872 174.900 -0.402 0.000 0.996 103 G CA 0.053 44.535 45.100 -1.029 0.000 0.626 103 G HN 1.433 nan 8.290 nan 0.000 0.509 104 V N 1.840 121.625 119.914 -0.215 0.000 2.432 104 V HA 0.587 4.706 4.120 -0.002 0.000 0.271 104 V C 1.622 177.659 176.094 -0.096 0.000 1.046 104 V CA 1.073 63.280 62.300 -0.154 0.000 0.945 104 V CB 0.318 32.090 31.823 -0.086 0.000 0.992 104 V HN 2.005 nan 8.190 nan 0.000 0.471 105 G N 5.410 114.034 108.800 -0.293 0.000 2.574 105 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.301 105 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.301 105 G C 0.166 175.006 174.900 -0.100 0.000 1.166 105 G CA 0.856 45.720 45.100 -0.394 0.000 0.971 105 G HN 0.583 nan 8.290 nan 0.000 0.542 106 F N 2.945 123.154 119.950 0.431 0.000 2.664 106 F HA 0.519 5.045 4.527 -0.002 0.000 0.303 106 F C 1.616 177.743 175.800 0.544 0.000 1.092 106 F CA 0.122 58.346 58.000 0.372 0.000 1.305 106 F CB 0.602 39.698 39.000 0.159 0.000 1.054 106 F HN 0.233 nan 8.300 nan 0.000 0.565 107 S N 0.382 116.428 115.700 0.577 0.000 2.601 107 S HA 0.510 4.979 4.470 -0.002 0.000 0.271 107 S C -0.694 174.236 174.600 0.551 0.000 1.305 107 S CA -0.162 58.394 58.200 0.594 0.000 1.022 107 S CB 0.935 64.327 63.200 0.320 0.000 0.940 107 S HN 0.375 nan 8.310 nan 0.000 0.525 108 Y N -1.465 119.047 120.300 0.354 0.000 2.871 108 Y HA 0.731 5.280 4.550 -0.002 0.000 0.331 108 Y C -0.993 175.150 175.900 0.405 0.000 1.378 108 Y CA -1.386 56.928 58.100 0.356 0.000 1.079 108 Y CB 0.517 39.181 38.460 0.341 0.000 1.441 108 Y HN 0.634 nan 8.280 nan 0.000 0.446 109 S N -0.712 115.206 115.700 0.362 0.000 2.541 109 S HA 0.369 4.838 4.470 -0.002 0.000 0.271 109 S C -0.798 173.926 174.600 0.207 0.000 1.133 109 S CA -0.552 57.695 58.200 0.078 0.000 0.876 109 S CB 2.042 65.304 63.200 0.103 0.000 1.105 109 S HN 0.657 nan 8.310 nan 0.000 0.470 110 D N 1.930 122.417 120.400 0.144 0.000 2.092 110 D HA -0.136 4.503 4.640 -0.002 0.000 0.193 110 D C 1.371 177.723 176.300 0.086 0.000 0.994 110 D CA 2.276 56.386 54.000 0.183 0.000 0.828 110 D CB -0.427 40.462 40.800 0.149 0.000 0.963 110 D HN 0.887 nan 8.370 nan 0.000 0.450 111 D N 0.323 120.727 120.400 0.006 0.000 2.348 111 D HA -0.114 4.525 4.640 -0.002 0.000 0.216 111 D C 0.378 176.600 176.300 -0.130 0.000 0.970 111 D CA 0.278 54.250 54.000 -0.046 0.000 0.889 111 D CB -0.373 40.392 40.800 -0.059 0.000 0.912 111 D HN 0.138 nan 8.370 nan 0.000 0.524 112 K N -1.671 118.600 120.400 -0.215 0.000 3.129 112 K HA -0.217 4.102 4.320 -0.002 0.000 0.273 112 K C -0.282 175.788 176.600 -0.884 0.000 1.123 112 K CA 0.719 56.670 56.287 -0.559 0.000 0.800 112 K CB -2.360 30.035 32.500 -0.174 0.000 1.238 112 K HN 0.435 nan 8.250 nan 0.000 0.492 113 F N 0.676 120.230 119.950 -0.660 0.000 2.350 113 F HA 0.448 4.974 4.527 -0.002 0.000 0.365 113 F C 0.544 176.114 175.800 -0.384 0.000 1.122 113 F CA -0.804 56.952 58.000 -0.408 0.000 1.139 113 F CB -0.097 38.793 39.000 -0.182 0.000 1.220 113 F HN 0.136 nan 8.300 nan 0.000 0.499 114 Y N 2.381 122.697 120.300 0.028 0.000 2.457 114 Y HA 0.479 5.027 4.550 -0.002 0.000 0.263 114 Y C 1.501 177.415 175.900 0.024 0.000 1.164 114 Y CA -0.383 57.736 58.100 0.032 0.000 1.274 114 Y CB -0.397 38.088 38.460 0.042 0.000 1.097 114 Y HN 0.762 nan 8.280 nan 0.000 0.523 115 A N 0.513 123.397 122.820 0.108 0.000 2.492 115 A HA 0.446 4.765 4.320 -0.002 0.000 0.254 115 A C 0.667 178.268 177.584 0.028 0.000 1.091 115 A CA 0.841 52.908 52.037 0.050 0.000 0.768 115 A CB 0.041 19.043 19.000 0.003 0.000 1.028 115 A HN 0.246 nan 8.150 nan 0.000 0.498 116 T N 1.256 115.803 114.554 -0.012 0.000 2.618 116 T HA 0.668 5.017 4.350 -0.002 0.000 0.293 116 T C -1.112 173.362 174.700 -0.376 0.000 1.093 116 T CA -0.166 61.886 62.100 -0.079 0.000 1.061 116 T CB 1.017 69.920 68.868 0.059 0.000 1.498 116 T HN 1.184 nan 8.240 nan 0.000 0.494 117 N N -0.522 117.955 118.700 -0.371 0.000 3.020 117 N HA 0.375 5.114 4.740 -0.002 0.000 0.248 117 N C -0.166 175.261 175.510 -0.139 0.000 1.480 117 N CA -0.604 52.123 53.050 -0.539 0.000 0.874 117 N CB 0.144 38.461 38.487 -0.283 0.000 1.433 117 N HN 0.350 nan 8.380 nan 0.000 0.530 118 D N -0.414 120.016 120.400 0.051 0.000 2.133 118 D HA -0.214 4.424 4.640 -0.002 0.000 0.192 118 D C 1.633 178.118 176.300 0.309 0.000 1.001 118 D CA 2.857 57.086 54.000 0.383 0.000 0.844 118 D CB -0.773 40.328 40.800 0.503 0.000 0.944 118 D HN 0.830 nan 8.370 nan 0.000 0.447 119 T N -1.081 113.577 114.554 0.175 0.000 2.737 119 T HA -0.166 4.183 4.350 -0.002 0.000 0.265 119 T C 1.876 176.642 174.700 0.110 0.000 1.038 119 T CA 1.525 63.713 62.100 0.147 0.000 1.144 119 T CB -0.327 68.575 68.868 0.057 0.000 0.866 119 T HN 0.251 nan 8.240 nan 0.000 0.434 120 E N 0.619 120.862 120.200 0.073 0.000 2.077 120 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 120 E C 2.215 178.872 176.600 0.095 0.000 0.989 120 E CA 1.115 57.554 56.400 0.065 0.000 0.800 120 E CB -0.197 29.523 29.700 0.033 0.000 0.746 120 E HN 0.422 nan 8.360 nan 0.000 0.452 121 V N 1.192 121.187 119.914 0.134 0.000 2.343 121 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 121 V C 2.447 178.599 176.094 0.096 0.000 1.051 121 V CA 1.762 64.135 62.300 0.123 0.000 1.036 121 V CB -0.707 31.236 31.823 0.201 0.000 0.654 121 V HN 0.453 nan 8.190 nan 0.000 0.451 122 A N -0.540 122.368 122.820 0.145 0.000 1.930 122 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 122 A C 2.167 179.838 177.584 0.144 0.000 1.175 122 A CA 2.012 54.126 52.037 0.128 0.000 0.627 122 A CB -0.462 18.615 19.000 0.129 0.000 0.815 122 A HN 0.523 nan 8.150 nan 0.000 0.443 123 Q N -0.038 119.842 119.800 0.134 0.000 2.172 123 Q HA -0.077 4.262 4.340 -0.002 0.000 0.200 123 Q C 2.218 178.332 176.000 0.190 0.000 0.964 123 Q CA 1.894 57.799 55.803 0.170 0.000 0.855 123 Q CB -0.435 28.369 28.738 0.111 0.000 0.918 123 Q HN 0.581 nan 8.270 nan 0.000 0.444 124 S N -0.413 115.358 115.700 0.117 0.000 2.355 124 S HA -0.121 4.348 4.470 -0.002 0.000 0.222 124 S C 1.585 176.224 174.600 0.065 0.000 1.031 124 S CA 1.538 59.785 58.200 0.078 0.000 0.993 124 S CB -0.382 62.850 63.200 0.052 0.000 0.859 124 S HN 0.629 nan 8.310 nan 0.000 0.453 125 N N -0.393 118.342 118.700 0.058 0.000 2.166 125 N HA -0.064 4.675 4.740 -0.002 0.000 0.186 125 N C 1.522 177.064 175.510 0.053 0.000 1.019 125 N CA 1.415 54.480 53.050 0.025 0.000 0.856 125 N CB -0.285 38.200 38.487 -0.004 0.000 0.993 125 N HN 0.480 nan 8.380 nan 0.000 0.426 126 F N 2.216 122.171 119.950 0.010 0.000 2.113 126 F HA -0.073 4.453 4.527 -0.001 0.000 0.297 126 F C 2.057 177.886 175.800 0.049 0.000 1.103 126 F CA 1.376 59.393 58.000 0.029 0.000 1.248 126 F CB -0.123 38.894 39.000 0.028 0.000 0.999 126 F HN -0.015 nan 8.300 nan 0.000 0.475 127 E N 0.119 120.262 120.200 -0.096 0.000 2.150 127 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 127 E C 2.334 178.858 176.600 -0.127 0.000 0.985 127 E CA 0.864 57.179 56.400 -0.142 0.000 0.814 127 E CB -0.350 29.372 29.700 0.036 0.000 0.752 127 E HN 0.506 nan 8.360 nan 0.000 0.466 128 A N 1.004 123.781 122.820 -0.071 0.000 1.898 128 A HA -0.141 4.177 4.320 -0.002 0.000 0.216 128 A C 2.099 179.630 177.584 -0.088 0.000 1.181 128 A CA 0.813 52.826 52.037 -0.041 0.000 0.620 128 A CB -0.402 18.593 19.000 -0.009 0.000 0.819 128 A HN 0.179 nan 8.150 nan 0.000 0.442 129 L N -0.096 121.040 121.223 -0.145 0.000 2.131 129 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 129 L C 2.494 179.341 176.870 -0.037 0.000 1.092 129 L CA 1.919 56.669 54.840 -0.150 0.000 0.759 129 L CB -0.604 41.389 42.059 -0.110 0.000 0.903 129 L HN 0.488 nan 8.230 nan 0.000 0.435 130 Q N -1.220 118.492 119.800 -0.148 0.000 2.079 130 Q HA -0.223 4.115 4.340 -0.002 0.000 0.200 130 Q C 1.833 177.855 176.000 0.037 0.000 0.974 130 Q CA 1.630 57.403 55.803 -0.051 0.000 0.840 130 Q CB -0.119 28.493 28.738 -0.210 0.000 0.898 130 Q HN 0.464 nan 8.270 nan 0.000 0.430 131 D N 0.087 120.482 120.400 -0.010 0.000 2.097 131 D HA -0.177 4.462 4.640 -0.002 0.000 0.195 131 D C 1.466 177.759 176.300 -0.011 0.000 0.989 131 D CA 0.806 54.810 54.000 0.006 0.000 0.827 131 D CB -0.144 40.668 40.800 0.020 0.000 0.966 131 D HN 0.149 nan 8.370 nan 0.000 0.456 132 F N 0.102 119.918 119.950 -0.223 0.000 2.091 132 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 132 F C 1.826 177.498 175.800 -0.212 0.000 1.103 132 F CA 1.444 59.229 58.000 -0.358 0.000 1.228 132 F CB -0.538 38.057 39.000 -0.676 0.000 0.984 132 F HN -0.073 nan 8.300 nan 0.000 0.477 133 F N 1.157 121.101 119.950 -0.009 0.000 2.365 133 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 133 F C 2.509 178.245 175.800 -0.107 0.000 1.090 133 F CA 1.432 59.394 58.000 -0.063 0.000 1.408 133 F CB -0.771 38.256 39.000 0.044 0.000 1.060 133 F HN 0.090 nan 8.300 nan 0.000 0.534 134 R N -0.037 120.489 120.500 0.044 0.000 2.210 134 R HA 0.062 4.401 4.340 -0.002 0.000 0.203 134 R C 1.513 177.748 176.300 -0.109 0.000 1.010 134 R CA 0.897 56.989 56.100 -0.013 0.000 1.008 134 R CB -0.603 29.697 30.300 0.000 0.000 0.923 134 R HN 0.306 nan 8.270 nan 0.000 0.469 135 L N -0.239 120.872 121.223 -0.186 0.000 2.307 135 L HA 0.218 4.557 4.340 -0.002 0.000 0.211 135 L C 0.180 176.636 176.870 -0.689 0.000 1.099 135 L CA 0.500 55.124 54.840 -0.360 0.000 0.816 135 L CB 0.280 42.157 42.059 -0.303 0.000 0.952 135 L HN 0.076 nan 8.230 nan 0.000 0.455 136 F N -0.884 118.739 119.950 -0.545 0.000 2.523 136 F HA 0.324 4.850 4.527 -0.002 0.000 0.322 136 F C -1.815 173.811 175.800 -0.290 0.000 1.361 136 F CA -1.882 55.801 58.000 -0.527 0.000 1.151 136 F CB 0.283 38.761 39.000 -0.870 0.000 1.391 136 F HN -0.184 nan 8.300 nan 0.000 0.566 137 P HA -0.210 nan 4.420 nan 0.000 0.219 137 P C 1.556 178.846 177.300 -0.016 0.000 1.146 137 P CA 1.274 64.368 63.100 -0.011 0.000 0.808 137 P CB 0.167 31.832 31.700 -0.058 0.000 0.779 138 E N -1.168 118.952 120.200 -0.132 0.000 2.338 138 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 138 E C 0.623 177.122 176.600 -0.168 0.000 1.007 138 E CA 1.266 57.542 56.400 -0.206 0.000 0.849 138 E CB -0.897 28.595 29.700 -0.347 0.000 0.774 138 E HN 0.343 nan 8.360 nan 0.000 0.506 139 Y N 1.109 121.531 120.300 0.204 0.000 2.485 139 Y HA 0.297 4.846 4.550 -0.002 0.000 0.260 139 Y C 1.752 177.847 175.900 0.325 0.000 1.173 139 Y CA -0.574 57.702 58.100 0.293 0.000 1.252 139 Y CB 0.363 39.043 38.460 0.366 0.000 1.123 139 Y HN -0.068 nan 8.280 nan 0.000 0.524 140 K N 0.247 120.818 120.400 0.285 0.000 2.211 140 K HA -0.166 4.153 4.320 -0.002 0.000 0.204 140 K C 1.019 177.592 176.600 -0.045 0.000 1.047 140 K CA 1.678 57.952 56.287 -0.022 0.000 0.935 140 K CB -0.155 32.306 32.500 -0.064 0.000 0.728 140 K HN 0.480 nan 8.250 nan 0.000 0.452 141 N N 0.175 118.915 118.700 0.066 0.000 2.373 141 N HA 0.004 4.743 4.740 -0.002 0.000 0.181 141 N C -0.289 175.280 175.510 0.099 0.000 1.082 141 N CA -0.266 52.815 53.050 0.051 0.000 0.885 141 N CB 0.246 38.764 38.487 0.051 0.000 0.977 141 N HN 0.158 nan 8.380 nan 0.000 0.462 142 N N 1.969 120.787 118.700 0.197 0.000 2.518 142 N HA 0.033 4.771 4.740 -0.002 0.000 0.266 142 N C -0.405 175.192 175.510 0.146 0.000 1.196 142 N CA 0.322 53.501 53.050 0.216 0.000 0.947 142 N CB 0.851 39.541 38.487 0.338 0.000 1.098 142 N HN 0.090 nan 8.380 nan 0.000 0.450 143 K N 1.775 122.239 120.400 0.107 0.000 2.472 143 K HA -0.002 4.317 4.320 -0.002 0.000 0.280 143 K C -0.228 176.398 176.600 0.042 0.000 1.028 143 K CA 0.021 56.317 56.287 0.014 0.000 1.045 143 K CB 0.392 32.916 32.500 0.041 0.000 0.902 143 K HN 0.305 nan 8.250 nan 0.000 0.478 144 L N 4.237 125.402 121.223 -0.098 0.000 2.317 144 L HA 0.530 4.869 4.340 -0.002 0.000 0.281 144 L C -1.371 175.353 176.870 -0.244 0.000 1.024 144 L CA -0.149 54.694 54.840 0.004 0.000 0.810 144 L CB 0.680 42.794 42.059 0.093 0.000 1.240 144 L HN 0.404 nan 8.230 nan 0.000 0.427 145 F N 4.676 124.696 119.950 0.115 0.000 2.556 145 F HA 0.559 5.085 4.527 -0.002 0.000 0.314 145 F C -0.746 175.148 175.800 0.157 0.000 1.106 145 F CA -0.569 57.528 58.000 0.160 0.000 0.911 145 F CB 1.878 41.025 39.000 0.244 0.000 1.190 145 F HN 0.211 nan 8.300 nan 0.000 0.448 146 L N 3.311 124.710 121.223 0.293 0.000 2.280 146 L HA 0.669 5.008 4.340 -0.002 0.000 0.287 146 L C -0.113 176.882 176.870 0.209 0.000 1.023 146 L CA -0.500 54.446 54.840 0.176 0.000 0.819 146 L CB 1.399 43.498 42.059 0.067 0.000 1.212 146 L HN 0.718 nan 8.230 nan 0.000 0.420 147 T N -0.346 114.322 114.554 0.190 0.000 2.916 147 T HA 0.954 5.303 4.350 -0.002 0.000 0.292 147 T C -0.159 174.443 174.700 -0.162 0.000 1.055 147 T CA -0.511 61.702 62.100 0.188 0.000 1.009 147 T CB 2.606 71.791 68.868 0.529 0.000 1.118 147 T HN 0.793 nan 8.240 nan 0.000 0.497 148 G N -0.011 108.520 108.800 -0.448 0.000 2.428 148 G HA2 0.557 4.516 3.960 -0.002 0.000 0.304 148 G HA3 0.557 4.516 3.960 -0.002 0.000 0.304 148 G C -2.074 172.307 174.900 -0.864 0.000 1.303 148 G CA -0.744 43.720 45.100 -1.060 0.000 0.825 148 G HN 0.960 nan 8.290 nan 0.000 0.484 149 E N -0.817 118.952 120.200 -0.718 0.000 2.390 149 E HA 0.549 4.898 4.350 -0.002 0.000 0.277 149 E C 0.457 176.847 176.600 -0.350 0.000 0.939 149 E CA 0.245 56.383 56.400 -0.436 0.000 0.769 149 E CB 2.152 31.709 29.700 -0.240 0.000 1.251 149 E HN 1.294 nan 8.360 nan 0.000 0.450 150 S N 1.694 117.162 115.700 -0.387 0.000 4.151 150 S HA -0.376 4.093 4.470 -0.002 0.000 0.603 150 S C 0.945 175.403 174.600 -0.236 0.000 1.878 150 S CA 1.501 59.545 58.200 -0.260 0.000 4.246 150 S CB -1.554 61.574 63.200 -0.120 0.000 0.211 150 S HN 0.803 nan 8.310 nan 0.000 0.469 151 Y N 2.486 122.604 120.300 -0.303 0.000 2.421 151 Y HA 0.268 4.817 4.550 -0.001 0.000 0.292 151 Y C 2.325 177.839 175.900 -0.644 0.000 1.136 151 Y CA 1.815 59.631 58.100 -0.474 0.000 1.255 151 Y CB -0.674 37.454 38.460 -0.553 0.000 0.991 151 Y HN 0.561 nan 8.280 nan 0.000 0.552 152 A N -0.389 122.206 122.820 -0.375 0.000 2.259 152 A HA -0.035 4.284 4.320 -0.002 0.000 0.212 152 A C 2.336 179.746 177.584 -0.290 0.000 1.178 152 A CA 1.160 53.061 52.037 -0.226 0.000 0.734 152 A CB -1.360 17.553 19.000 -0.145 0.000 0.774 152 A HN 0.539 nan 8.150 nan 0.000 0.481 153 G N -0.404 108.156 108.800 -0.400 0.000 2.484 153 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.218 153 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.218 153 G C 1.264 175.936 174.900 -0.380 0.000 1.130 153 G CA 0.892 45.785 45.100 -0.345 0.000 0.784 153 G HN 0.424 nan 8.290 nan 0.000 0.543 154 I N -0.525 119.711 120.570 -0.557 0.000 2.499 154 I HA 0.075 4.244 4.170 -0.002 0.000 0.243 154 I C 2.337 178.323 176.117 -0.218 0.000 1.085 154 I CA 0.374 61.378 61.300 -0.493 0.000 1.422 154 I CB -1.190 36.307 38.000 -0.838 0.000 1.165 154 I HN 0.058 nan 8.210 nan 0.000 0.440 155 Y N 1.789 121.994 120.300 -0.157 0.000 2.040 155 Y HA -0.274 4.274 4.550 -0.002 0.000 0.275 155 Y C 2.732 178.570 175.900 -0.102 0.000 1.171 155 Y CA 1.106 59.178 58.100 -0.047 0.000 1.123 155 Y CB -1.245 37.205 38.460 -0.018 0.000 0.963 155 Y HN 0.051 nan 8.280 nan 0.000 0.493 156 I N -0.009 120.577 120.570 0.027 0.000 2.091 156 I HA -0.231 3.938 4.170 -0.002 0.000 0.239 156 I C -0.325 175.713 176.117 -0.132 0.000 1.061 156 I CA 1.793 63.062 61.300 -0.053 0.000 1.317 156 I CB -2.631 35.326 38.000 -0.072 0.000 1.031 156 I HN 0.156 nan 8.210 nan 0.000 0.401 157 P HA -0.084 nan 4.420 nan 0.000 0.217 157 P C 1.764 178.894 177.300 -0.284 0.000 1.151 157 P CA 1.927 64.788 63.100 -0.398 0.000 0.828 157 P CB -0.235 31.043 31.700 -0.703 0.000 0.788 158 T N -1.814 112.603 114.554 -0.227 0.000 2.746 158 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 158 T C 1.734 176.388 174.700 -0.077 0.000 1.039 158 T CA 1.000 62.998 62.100 -0.170 0.000 1.142 158 T CB -1.282 67.525 68.868 -0.102 0.000 0.866 158 T HN -0.037 nan 8.240 nan 0.000 0.444 159 L N 1.801 123.005 121.223 -0.032 0.000 2.093 159 L HA 0.344 4.683 4.340 -0.002 0.000 0.208 159 L C 2.775 179.632 176.870 -0.022 0.000 1.085 159 L CA 1.608 56.456 54.840 0.013 0.000 0.755 159 L CB -1.231 40.853 42.059 0.041 0.000 0.904 159 L HN 0.320 nan 8.230 nan 0.000 0.435 160 A N -0.922 121.845 122.820 -0.088 0.000 1.933 160 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 160 A C 2.245 179.734 177.584 -0.158 0.000 1.175 160 A CA 1.906 53.859 52.037 -0.140 0.000 0.628 160 A CB -1.097 17.786 19.000 -0.195 0.000 0.814 160 A HN 0.310 nan 8.150 nan 0.000 0.444 161 V N 0.182 120.008 119.914 -0.146 0.000 2.407 161 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 161 V C 2.509 178.527 176.094 -0.127 0.000 1.055 161 V CA 1.847 64.073 62.300 -0.123 0.000 1.049 161 V CB -0.702 31.052 31.823 -0.116 0.000 0.662 161 V HN 0.565 nan 8.190 nan 0.000 0.455 162 L N -0.677 120.451 121.223 -0.157 0.000 2.044 162 L HA -0.091 4.248 4.340 -0.002 0.000 0.205 162 L C 2.483 179.202 176.870 -0.252 0.000 1.075 162 L CA 0.977 55.631 54.840 -0.309 0.000 0.747 162 L CB -0.729 41.060 42.059 -0.450 0.000 0.903 162 L HN 0.180 nan 8.230 nan 0.000 0.435 163 V N 0.926 120.817 119.914 -0.039 0.000 2.392 163 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 163 V C 2.552 178.650 176.094 0.007 0.000 1.059 163 V CA 2.233 64.594 62.300 0.103 0.000 1.051 163 V CB -0.666 31.213 31.823 0.093 0.000 0.658 163 V HN 0.601 nan 8.190 nan 0.000 0.455 164 M N -0.460 119.098 119.600 -0.068 0.000 2.374 164 M HA -0.162 4.316 4.480 -0.002 0.000 0.264 164 M C 1.796 178.110 176.300 0.023 0.000 1.067 164 M CA 1.739 57.032 55.300 -0.012 0.000 1.103 164 M CB -0.575 32.040 32.600 0.024 0.000 1.402 164 M HN 0.268 nan 8.290 nan 0.000 0.444 165 Q N 0.681 120.465 119.800 -0.026 0.000 2.425 165 Q HA 0.056 4.395 4.340 -0.002 0.000 0.204 165 Q C -0.246 175.754 176.000 0.000 0.000 0.933 165 Q CA 0.183 55.967 55.803 -0.031 0.000 0.939 165 Q CB 0.225 28.909 28.738 -0.090 0.000 1.044 165 Q HN 0.454 nan 8.270 nan 0.000 0.513 166 D N 0.373 120.799 120.400 0.044 0.000 2.427 166 D HA 0.143 4.781 4.640 -0.002 0.000 0.226 166 D C -2.050 174.282 176.300 0.054 0.000 1.076 166 D CA -2.307 51.752 54.000 0.098 0.000 0.849 166 D CB 1.626 42.575 40.800 0.248 0.000 1.052 166 D HN -0.141 nan 8.370 nan 0.000 0.515 167 P HA -0.091 nan 4.420 nan 0.000 0.226 167 P C 1.272 178.561 177.300 -0.017 0.000 1.153 167 P CA 0.684 63.790 63.100 0.010 0.000 0.777 167 P CB 0.289 31.993 31.700 0.007 0.000 0.794 168 S N -1.869 113.815 115.700 -0.027 0.000 2.453 168 S HA 0.012 4.481 4.470 -0.002 0.000 0.231 168 S C 0.964 175.461 174.600 -0.172 0.000 1.005 168 S CA 0.400 58.550 58.200 -0.083 0.000 0.949 168 S CB -0.824 62.331 63.200 -0.075 0.000 0.774 168 S HN 0.029 nan 8.310 nan 0.000 0.510 169 M N 2.823 122.338 119.600 -0.143 0.000 2.108 169 M HA 0.296 4.775 4.480 -0.002 0.000 0.354 169 M C -0.199 176.032 176.300 -0.115 0.000 1.229 169 M CA -0.368 54.808 55.300 -0.207 0.000 1.081 169 M CB 0.811 33.360 32.600 -0.085 0.000 1.606 169 M HN 0.017 nan 8.290 nan 0.000 0.467 170 N N 3.913 122.535 118.700 -0.130 0.000 3.254 170 N HA 0.115 4.854 4.740 -0.002 0.000 0.308 170 N C -1.117 174.337 175.510 -0.094 0.000 1.281 170 N CA -0.262 52.742 53.050 -0.077 0.000 1.212 170 N CB -0.188 38.262 38.487 -0.062 0.000 1.478 170 N HN 0.512 nan 8.380 nan 0.000 0.548 171 L N 1.364 122.538 121.223 -0.082 0.000 2.562 171 L HA 0.052 4.390 4.340 -0.002 0.000 0.271 171 L C 1.045 177.830 176.870 -0.142 0.000 1.167 171 L CA 0.804 55.546 54.840 -0.163 0.000 0.917 171 L CB 0.731 42.640 42.059 -0.249 0.000 1.187 171 L HN 0.360 nan 8.230 nan 0.000 0.482 172 Q N 3.946 123.505 119.800 -0.403 0.000 2.402 172 Q HA 0.442 4.781 4.340 -0.002 0.000 0.231 172 Q C 0.550 176.351 176.000 -0.331 0.000 0.888 172 Q CA 0.696 56.233 55.803 -0.444 0.000 0.938 172 Q CB 1.257 29.486 28.738 -0.849 0.000 1.086 172 Q HN 0.867 nan 8.270 nan 0.000 0.543 173 G N 0.515 109.089 108.800 -0.377 0.000 2.441 173 G HA2 0.509 4.468 3.960 -0.002 0.000 0.294 173 G HA3 0.509 4.468 3.960 -0.002 0.000 0.294 173 G C -1.985 173.179 174.900 0.440 0.000 1.393 173 G CA -0.666 44.562 45.100 0.212 0.000 0.796 173 G HN 0.088 nan 8.290 nan 0.000 0.494 174 L N -3.213 118.388 121.223 0.630 0.000 2.466 174 L HA 1.007 5.346 4.340 -0.002 0.000 0.258 174 L C -0.466 176.622 176.870 0.362 0.000 0.973 174 L CA -1.204 53.913 54.840 0.462 0.000 0.826 174 L CB 2.031 44.213 42.059 0.205 0.000 1.372 174 L HN 1.521 nan 8.230 nan 0.000 0.409 175 A N 2.050 124.964 122.820 0.156 0.000 2.427 175 A HA 0.863 5.182 4.320 -0.002 0.000 0.298 175 A C -1.332 176.325 177.584 0.122 0.000 1.036 175 A CA -0.617 51.409 52.037 -0.019 0.000 0.701 175 A CB 2.142 20.881 19.000 -0.435 0.000 1.250 175 A HN 0.573 nan 8.150 nan 0.000 0.412 176 V N 1.712 121.647 119.914 0.035 0.000 2.531 176 V HA 0.689 4.808 4.120 -0.002 0.000 0.301 176 V C 0.667 176.405 176.094 -0.592 0.000 1.034 176 V CA -0.159 62.046 62.300 -0.158 0.000 0.865 176 V CB 1.990 33.746 31.823 -0.111 0.000 0.995 176 V HN 1.242 nan 8.190 nan 0.000 0.424 177 G N 2.335 110.681 108.800 -0.757 0.000 2.322 177 G HA2 0.465 4.424 3.960 -0.002 0.000 0.309 177 G HA3 0.465 4.424 3.960 -0.002 0.000 0.309 177 G C 0.098 174.625 174.900 -0.623 0.000 1.121 177 G CA -0.503 43.865 45.100 -1.220 0.000 0.886 177 G HN 0.901 nan 8.290 nan 0.000 0.447 178 N N 0.028 118.434 118.700 -0.490 0.000 2.689 178 N HA -0.151 4.588 4.740 -0.002 0.000 0.263 178 N C 0.785 176.111 175.510 -0.306 0.000 0.987 178 N CA 1.085 53.958 53.050 -0.295 0.000 0.782 178 N CB -0.519 37.792 38.487 -0.293 0.000 0.903 178 N HN 0.868 nan 8.380 nan 0.000 0.547 179 G N -0.531 108.087 108.800 -0.305 0.000 2.448 179 G HA2 0.485 4.444 3.960 -0.002 0.000 0.285 179 G HA3 0.485 4.444 3.960 -0.002 0.000 0.285 179 G C -0.093 174.604 174.900 -0.338 0.000 1.176 179 G CA -0.734 44.173 45.100 -0.320 0.000 0.852 179 G HN 0.288 nan 8.290 nan 0.000 0.530 180 L N 2.096 123.073 121.223 -0.411 0.000 2.399 180 L HA 0.277 4.616 4.340 -0.002 0.000 0.257 180 L C 1.512 178.014 176.870 -0.612 0.000 1.236 180 L CA 0.079 54.612 54.840 -0.512 0.000 1.144 180 L CB 0.075 41.777 42.059 -0.595 0.000 1.379 180 L HN 0.423 nan 8.230 nan 0.000 0.414 181 S N 0.276 115.602 115.700 -0.623 0.000 2.414 181 S HA 0.050 4.518 4.470 -0.002 0.000 0.227 181 S C 0.753 174.950 174.600 -0.671 0.000 1.022 181 S CA 0.701 58.384 58.200 -0.861 0.000 0.958 181 S CB -0.030 62.196 63.200 -1.623 0.000 0.797 181 S HN 0.617 nan 8.310 nan 0.000 0.493 182 S N -0.504 114.919 115.700 -0.462 0.000 2.649 182 S HA 0.451 4.920 4.470 -0.002 0.000 0.274 182 S C -0.085 174.412 174.600 -0.172 0.000 1.176 182 S CA -0.704 57.394 58.200 -0.170 0.000 0.988 182 S CB 0.352 63.586 63.200 0.056 0.000 1.071 182 S HN 0.202 nan 8.310 nan 0.000 0.478 183 Y N 2.603 122.854 120.300 -0.082 0.000 2.224 183 Y HA -0.047 4.501 4.550 -0.002 0.000 0.289 183 Y C 2.385 178.190 175.900 -0.158 0.000 1.146 183 Y CA 1.754 59.830 58.100 -0.041 0.000 1.182 183 Y CB -0.092 38.442 38.460 0.123 0.000 0.983 183 Y HN 0.812 nan 8.280 nan 0.000 0.524 184 E N 0.294 120.307 120.200 -0.312 0.000 2.028 184 E HA -0.251 4.098 4.350 -0.002 0.000 0.191 184 E C 2.017 178.568 176.600 -0.082 0.000 0.988 184 E CA 1.267 57.259 56.400 -0.679 0.000 0.799 184 E CB -0.089 29.079 29.700 -0.886 0.000 0.755 184 E HN 0.531 nan 8.360 nan 0.000 0.447 185 Q N 0.134 119.957 119.800 0.037 0.000 2.224 185 Q HA -0.136 4.203 4.340 -0.002 0.000 0.203 185 Q C 2.014 178.080 176.000 0.110 0.000 0.970 185 Q CA 1.161 57.120 55.803 0.261 0.000 0.865 185 Q CB -0.102 28.822 28.738 0.310 0.000 0.922 185 Q HN 0.348 nan 8.270 nan 0.000 0.445 186 N N 0.250 118.936 118.700 -0.022 0.000 2.173 186 N HA -0.152 4.586 4.740 -0.002 0.000 0.184 186 N C 0.936 176.413 175.510 -0.055 0.000 1.025 186 N CA 1.137 54.116 53.050 -0.119 0.000 0.852 186 N CB 0.205 38.586 38.487 -0.176 0.000 0.998 186 N HN 0.135 nan 8.380 nan 0.000 0.427 187 D N 0.834 121.265 120.400 0.053 0.000 2.117 187 D HA -0.111 4.527 4.640 -0.002 0.000 0.197 187 D C 1.573 178.106 176.300 0.388 0.000 0.987 187 D CA 0.883 54.967 54.000 0.140 0.000 0.829 187 D CB -0.495 40.539 40.800 0.389 0.000 0.961 187 D HN 0.306 nan 8.370 nan 0.000 0.460 188 N N 0.534 119.524 118.700 0.483 0.000 2.080 188 N HA -0.122 4.617 4.740 -0.002 0.000 0.189 188 N C 1.947 177.900 175.510 0.738 0.000 1.036 188 N CA 1.546 55.056 53.050 0.766 0.000 0.846 188 N CB -0.555 38.383 38.487 0.751 0.000 1.015 188 N HN 0.181 nan 8.380 nan 0.000 0.423 189 S N 1.010 116.873 115.700 0.272 0.000 2.400 189 S HA -0.122 4.347 4.470 -0.002 0.000 0.232 189 S C 2.018 176.681 174.600 0.105 0.000 1.025 189 S CA 0.771 58.853 58.200 -0.197 0.000 0.993 189 S CB -0.612 61.945 63.200 -1.071 0.000 0.808 189 S HN 0.262 nan 8.310 nan 0.000 0.478 190 L N 1.928 123.204 121.223 0.088 0.000 2.046 190 L HA 0.044 4.382 4.340 -0.002 0.000 0.208 190 L C 2.415 179.425 176.870 0.234 0.000 1.077 190 L CA 1.436 56.323 54.840 0.078 0.000 0.747 190 L CB -0.745 41.267 42.059 -0.078 0.000 0.896 190 L HN 0.222 nan 8.230 nan 0.000 0.432 191 V N -0.869 119.195 119.914 0.251 0.000 2.343 191 V HA -0.324 3.795 4.120 -0.002 0.000 0.247 191 V C 2.296 178.486 176.094 0.159 0.000 1.051 191 V CA 2.042 64.369 62.300 0.045 0.000 1.036 191 V CB -0.983 30.450 31.823 -0.650 0.000 0.654 191 V HN 0.446 nan 8.190 nan 0.000 0.451 192 Y N -0.961 119.539 120.300 0.333 0.000 2.145 192 Y HA -0.233 4.316 4.550 -0.001 0.000 0.286 192 Y C 2.294 178.413 175.900 0.365 0.000 1.145 192 Y CA 2.182 60.536 58.100 0.423 0.000 1.148 192 Y CB -0.708 38.046 38.460 0.489 0.000 0.981 192 Y HN 0.217 nan 8.280 nan 0.000 0.507 193 F N 0.347 120.490 119.950 0.321 0.000 2.063 193 F HA -0.351 4.174 4.527 -0.002 0.000 0.298 193 F C 2.365 178.315 175.800 0.251 0.000 1.109 193 F CA 1.607 59.742 58.000 0.225 0.000 1.212 193 F CB -0.747 38.232 39.000 -0.035 0.000 0.973 193 F HN 0.007 nan 8.300 nan 0.000 0.480 194 A N -0.780 122.279 122.820 0.398 0.000 1.908 194 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 194 A C 2.120 179.761 177.584 0.094 0.000 1.181 194 A CA 1.843 54.027 52.037 0.245 0.000 0.627 194 A CB -1.672 17.441 19.000 0.187 0.000 0.818 194 A HN 0.635 nan 8.150 nan 0.000 0.445 195 Y N -0.798 119.378 120.300 -0.208 0.000 2.163 195 Y HA -0.206 4.343 4.550 -0.002 0.000 0.288 195 Y C 1.985 177.565 175.900 -0.534 0.000 1.136 195 Y CA 1.633 59.400 58.100 -0.555 0.000 1.147 195 Y CB -0.650 36.986 38.460 -1.373 0.000 0.987 195 Y HN 0.381 nan 8.280 nan 0.000 0.509 196 Y N -1.223 118.851 120.300 -0.377 0.000 2.616 196 Y HA -0.092 4.457 4.550 -0.001 0.000 0.296 196 Y C 1.304 176.923 175.900 -0.468 0.000 1.154 196 Y CA 1.354 59.188 58.100 -0.444 0.000 1.325 196 Y CB -0.344 37.968 38.460 -0.245 0.000 1.007 196 Y HN 0.247 nan 8.280 nan 0.000 0.542 197 H N -1.284 117.655 119.070 -0.217 0.000 2.505 197 H HA 0.329 4.884 4.556 -0.002 0.000 0.286 197 H C 1.525 176.794 175.328 -0.099 0.000 1.072 197 H CA 0.018 55.972 56.048 -0.157 0.000 1.141 197 H CB 0.257 29.875 29.762 -0.240 0.000 1.550 197 H HN 0.227 nan 8.280 nan 0.000 0.547 198 G N 0.916 109.627 108.800 -0.149 0.000 2.176 198 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.252 198 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.252 198 G C 0.788 175.660 174.900 -0.046 0.000 1.024 198 G CA 0.677 45.693 45.100 -0.140 0.000 0.755 198 G HN 0.462 nan 8.290 nan 0.000 0.507 199 L N -1.429 119.790 121.223 -0.007 0.000 2.463 199 L HA 0.345 4.684 4.340 -0.002 0.000 0.219 199 L C 2.666 179.566 176.870 0.051 0.000 1.088 199 L CA 0.311 55.173 54.840 0.038 0.000 0.849 199 L CB -0.216 41.885 42.059 0.071 0.000 1.012 199 L HN 0.298 nan 8.230 nan 0.000 0.468 200 L N -0.504 120.761 121.223 0.070 0.000 2.265 200 L HA 0.422 4.760 4.340 -0.002 0.000 0.195 200 L C 0.957 177.919 176.870 0.153 0.000 1.083 200 L CA 0.564 55.482 54.840 0.129 0.000 0.798 200 L CB -0.481 41.688 42.059 0.184 0.000 0.989 200 L HN 0.303 nan 8.230 nan 0.000 0.472 201 G N 0.242 109.177 108.800 0.224 0.000 2.663 201 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.686 201 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.686 201 G C -0.173 174.925 174.900 0.329 0.000 1.246 201 G CA 0.017 45.247 45.100 0.217 0.000 0.795 201 G HN 0.242 nan 8.290 nan 0.000 0.627 202 N N -0.499 118.374 118.700 0.288 0.000 2.309 202 N HA -0.079 4.660 4.740 -0.002 0.000 0.182 202 N C 2.472 178.062 175.510 0.133 0.000 1.018 202 N CA 1.075 54.262 53.050 0.227 0.000 0.876 202 N CB -0.043 38.568 38.487 0.207 0.000 0.972 202 N HN 0.573 nan 8.380 nan 0.000 0.434 203 R N 0.368 120.932 120.500 0.107 0.000 2.070 203 R HA -0.118 4.221 4.340 -0.002 0.000 0.233 203 R C 2.191 178.531 176.300 0.067 0.000 1.137 203 R CA 0.929 57.072 56.100 0.070 0.000 0.945 203 R CB -0.415 29.920 30.300 0.058 0.000 0.845 203 R HN 0.179 nan 8.270 nan 0.000 0.430 204 L N 0.454 121.731 121.223 0.090 0.000 2.017 204 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 204 L C 1.942 178.875 176.870 0.105 0.000 1.073 204 L CA 1.687 56.580 54.840 0.089 0.000 0.745 204 L CB -0.819 41.298 42.059 0.097 0.000 0.894 204 L HN 0.339 nan 8.230 nan 0.000 0.432 205 W N -0.257 120.926 121.300 -0.195 0.000 2.338 205 W HA -0.272 4.386 4.660 -0.002 0.000 0.304 205 W C 2.257 178.630 176.519 -0.243 0.000 1.212 205 W CA 1.434 58.551 57.345 -0.380 0.000 1.264 205 W CB -0.068 28.808 29.460 -0.974 0.000 1.142 205 W HN 0.240 nan 8.180 nan 0.000 0.512 206 S N 0.609 116.236 115.700 -0.122 0.000 2.348 206 S HA -0.208 4.261 4.470 -0.002 0.000 0.221 206 S C 1.838 176.332 174.600 -0.177 0.000 1.033 206 S CA 1.936 60.023 58.200 -0.189 0.000 1.010 206 S CB -0.675 62.486 63.200 -0.065 0.000 0.891 206 S HN 0.236 nan 8.310 nan 0.000 0.442 207 S N 1.879 117.547 115.700 -0.053 0.000 2.370 207 S HA -0.021 4.448 4.470 -0.002 0.000 0.226 207 S C 1.836 176.476 174.600 0.067 0.000 1.033 207 S CA 0.975 59.210 58.200 0.059 0.000 1.011 207 S CB -0.512 62.781 63.200 0.155 0.000 0.852 207 S HN 0.326 nan 8.310 nan 0.000 0.457 208 L N 1.341 122.552 121.223 -0.020 0.000 2.017 208 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 208 L C 2.879 179.678 176.870 -0.118 0.000 1.073 208 L CA 1.117 55.964 54.840 0.012 0.000 0.745 208 L CB -0.527 41.545 42.059 0.022 0.000 0.894 208 L HN 0.263 nan 8.230 nan 0.000 0.432 209 Q N -0.658 118.900 119.800 -0.403 0.000 2.170 209 Q HA -0.160 4.179 4.340 -0.002 0.000 0.203 209 Q C 2.236 178.058 176.000 -0.296 0.000 0.976 209 Q CA 1.927 57.462 55.803 -0.446 0.000 0.858 209 Q CB -0.505 27.862 28.738 -0.618 0.000 0.907 209 Q HN 0.501 nan 8.270 nan 0.000 0.433 210 T N -0.232 114.141 114.554 -0.302 0.000 2.770 210 T HA -0.095 4.254 4.350 -0.002 0.000 0.263 210 T C 1.202 175.651 174.700 -0.419 0.000 1.039 210 T CA 1.402 63.269 62.100 -0.390 0.000 1.142 210 T CB -0.148 68.390 68.868 -0.550 0.000 0.868 210 T HN 0.461 nan 8.240 nan 0.000 0.435 211 H N -1.311 117.707 119.070 -0.086 0.000 2.592 211 H HA 0.279 4.834 4.556 -0.002 0.000 0.265 211 H C 1.543 176.833 175.328 -0.063 0.000 0.955 211 H CA 0.248 56.259 56.048 -0.062 0.000 1.175 211 H CB 0.190 29.927 29.762 -0.042 0.000 1.433 211 H HN 0.334 nan 8.280 nan 0.000 0.537 212 c N -0.452 118.146 118.600 -0.003 0.000 3.559 212 c HA 0.397 4.966 4.570 -0.002 0.000 0.314 212 c C 0.347 174.314 174.090 -0.205 0.000 1.419 212 c CA -0.776 55.508 56.329 -0.075 0.000 1.775 212 c CB -0.666 41.822 42.510 -0.037 0.000 2.430 212 c HN 0.438 nan 8.230 nan 0.000 0.686 213 c N 1.766 120.249 118.600 -0.195 0.000 2.667 213 c HA 0.855 5.424 4.570 -0.002 0.000 0.323 213 c C 0.002 174.011 174.090 -0.136 0.000 1.214 213 c CA -0.388 55.820 56.329 -0.201 0.000 1.721 213 c CB 1.277 43.646 42.510 -0.236 0.000 2.275 213 c HN 0.586 nan 8.230 nan 0.000 0.491 214 S N 1.520 117.156 115.700 -0.106 0.000 2.599 214 S HA 0.618 5.087 4.470 -0.002 0.000 0.269 214 S C -1.061 173.502 174.600 -0.062 0.000 1.135 214 S CA -0.268 57.885 58.200 -0.078 0.000 1.027 214 S CB 1.225 64.386 63.200 -0.065 0.000 1.129 214 S HN 1.712 nan 8.310 nan 0.000 0.458 215 Q N 2.431 122.200 119.800 -0.052 0.000 0.581 215 Q HA -0.168 4.171 4.340 -0.002 0.000 0.257 215 Q C -1.277 174.706 176.000 -0.029 0.000 1.086 215 Q CA 1.396 57.178 55.803 -0.036 0.000 0.461 215 Q CB -1.527 27.190 28.738 -0.035 0.000 5.200 215 Q HN 0.662 nan 8.270 nan 0.000 0.315 216 N N 0.188 118.880 118.700 -0.012 0.000 2.362 216 N HA 0.204 4.943 4.740 -0.002 0.000 0.211 216 N C -0.911 174.608 175.510 0.016 0.000 1.170 216 N CA 0.280 53.342 53.050 0.019 0.000 0.828 216 N CB 0.185 38.691 38.487 0.031 0.000 1.034 216 N HN 0.201 nan 8.380 nan 0.000 0.475 217 K N 0.270 120.655 120.400 -0.026 0.000 2.235 217 K HA 0.372 4.691 4.320 -0.002 0.000 0.266 217 K C -0.851 175.696 176.600 -0.088 0.000 0.980 217 K CA -0.439 55.821 56.287 -0.044 0.000 0.849 217 K CB 1.552 34.016 32.500 -0.060 0.000 1.098 217 K HN -0.010 nan 8.250 nan 0.000 0.445 218 c N 2.271 120.808 118.600 -0.105 0.000 2.411 218 c HA 0.350 4.919 4.570 -0.002 0.000 0.330 218 c C 0.253 174.126 174.090 -0.361 0.000 1.224 218 c CA -0.931 55.173 56.329 -0.375 0.000 1.770 218 c CB 0.624 42.737 42.510 -0.661 0.000 2.297 218 c HN 0.753 nan 8.230 nan 0.000 0.507 219 N N 1.186 119.644 118.700 -0.403 0.000 2.626 219 N HA 0.437 5.176 4.740 -0.002 0.000 0.242 219 N C -0.623 174.831 175.510 -0.094 0.000 1.005 219 N CA -0.481 52.490 53.050 -0.131 0.000 0.905 219 N CB 0.138 38.614 38.487 -0.020 0.000 1.128 219 N HN 0.470 nan 8.380 nan 0.000 0.512 220 F N 1.911 122.028 119.950 0.277 0.000 2.653 220 F HA 0.242 4.768 4.527 -0.001 0.000 0.304 220 F C 0.903 176.938 175.800 0.392 0.000 1.092 220 F CA -0.385 57.785 58.000 0.283 0.000 1.279 220 F CB -0.317 38.901 39.000 0.364 0.000 1.044 220 F HN 0.503 nan 8.300 nan 0.000 0.564 221 Y N 1.764 122.275 120.300 0.351 0.000 2.239 221 Y HA 0.068 4.617 4.550 -0.002 0.000 0.293 221 Y C 1.012 177.040 175.900 0.212 0.000 1.126 221 Y CA 1.239 59.522 58.100 0.304 0.000 1.128 221 Y CB 0.042 38.651 38.460 0.248 0.000 1.066 221 Y HN 0.090 nan 8.280 nan 0.000 0.516 222 D N -1.151 119.212 120.400 -0.062 0.000 2.819 222 D HA 0.122 4.761 4.640 -0.002 0.000 0.326 222 D C -0.796 175.472 176.300 -0.055 0.000 1.408 222 D CA -0.306 53.568 54.000 -0.210 0.000 0.811 222 D CB -1.244 39.321 40.800 -0.392 0.000 1.148 222 D HN 0.053 nan 8.370 nan 0.000 0.457 223 N N 1.310 120.018 118.700 0.013 0.000 2.513 223 N HA 0.031 4.769 4.740 -0.002 0.000 0.268 223 N C 0.636 176.140 175.510 -0.011 0.000 1.180 223 N CA 0.040 53.096 53.050 0.010 0.000 0.948 223 N CB 1.014 39.521 38.487 0.034 0.000 1.083 223 N HN -0.006 nan 8.380 nan 0.000 0.455 224 K N 0.840 121.230 120.400 -0.017 0.000 2.360 224 K HA 0.038 4.357 4.320 -0.002 0.000 0.196 224 K C -0.008 176.578 176.600 -0.023 0.000 1.049 224 K CA -0.079 56.193 56.287 -0.025 0.000 1.049 224 K CB -0.057 32.426 32.500 -0.027 0.000 0.881 224 K HN 0.614 nan 8.250 nan 0.000 0.542 225 D N 1.918 122.311 120.400 -0.013 0.000 2.586 225 D HA -0.117 4.522 4.640 -0.002 0.000 0.234 225 D C 1.320 177.601 176.300 -0.032 0.000 1.132 225 D CA 0.114 54.108 54.000 -0.010 0.000 0.860 225 D CB 0.836 41.646 40.800 0.017 0.000 1.159 225 D HN -0.049 nan 8.370 nan 0.000 0.490 226 L N 3.974 125.170 121.223 -0.046 0.000 1.978 226 L HA -0.259 4.080 4.340 -0.002 0.000 0.218 226 L C 2.318 179.115 176.870 -0.123 0.000 1.075 226 L CA 1.830 56.626 54.840 -0.073 0.000 0.767 226 L CB -0.204 41.815 42.059 -0.067 0.000 0.890 226 L HN 0.509 nan 8.230 nan 0.000 0.434 227 E N -1.446 118.627 120.200 -0.211 0.000 2.274 227 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 227 E C 2.134 178.564 176.600 -0.283 0.000 0.996 227 E CA 0.880 57.058 56.400 -0.369 0.000 0.840 227 E CB -0.284 28.928 29.700 -0.813 0.000 0.772 227 E HN 0.597 nan 8.360 nan 0.000 0.491 228 c N -1.037 117.484 118.600 -0.131 0.000 2.432 228 c HA -0.061 4.508 4.570 -0.002 0.000 0.277 228 c C 2.464 176.544 174.090 -0.018 0.000 1.249 228 c CA 0.922 57.257 56.329 0.009 0.000 1.725 228 c CB -0.939 41.610 42.510 0.065 0.000 2.028 228 c HN 0.278 nan 8.230 nan 0.000 0.477 229 V N 0.796 120.682 119.914 -0.047 0.000 2.407 229 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 229 V C 2.688 178.732 176.094 -0.083 0.000 1.055 229 V CA 2.599 64.861 62.300 -0.063 0.000 1.049 229 V CB -1.120 30.666 31.823 -0.061 0.000 0.662 229 V HN 0.659 nan 8.190 nan 0.000 0.455 230 T N 0.342 114.843 114.554 -0.089 0.000 2.833 230 T HA -0.145 4.204 4.350 -0.002 0.000 0.269 230 T C 1.773 176.429 174.700 -0.074 0.000 1.054 230 T CA 1.477 63.526 62.100 -0.085 0.000 1.135 230 T CB -0.297 68.512 68.868 -0.099 0.000 0.869 230 T HN 0.457 nan 8.240 nan 0.000 0.466 231 N N 0.974 119.633 118.700 -0.068 0.000 2.251 231 N HA 0.145 4.884 4.740 -0.002 0.000 0.181 231 N C 1.822 177.290 175.510 -0.069 0.000 1.019 231 N CA 0.573 53.598 53.050 -0.042 0.000 0.862 231 N CB -0.407 38.080 38.487 0.000 0.000 0.992 231 N HN 0.320 nan 8.380 nan 0.000 0.429 232 L N 0.870 122.029 121.223 -0.107 0.000 2.141 232 L HA -0.145 4.193 4.340 -0.002 0.000 0.209 232 L C 2.469 179.168 176.870 -0.285 0.000 1.094 232 L CA 0.898 55.591 54.840 -0.245 0.000 0.763 232 L CB -0.250 41.639 42.059 -0.284 0.000 0.908 232 L HN 0.141 nan 8.230 nan 0.000 0.437 233 Q N 0.458 120.152 119.800 -0.176 0.000 2.124 233 Q HA -0.272 4.067 4.340 -0.002 0.000 0.202 233 Q C 1.988 177.945 176.000 -0.070 0.000 0.977 233 Q CA 1.882 57.612 55.803 -0.122 0.000 0.850 233 Q CB 0.048 28.736 28.738 -0.083 0.000 0.901 233 Q HN 0.376 nan 8.270 nan 0.000 0.429 234 E N -1.039 119.128 120.200 -0.055 0.000 2.072 234 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 234 E C 1.773 178.373 176.600 0.000 0.000 0.982 234 E CA 1.224 57.614 56.400 -0.016 0.000 0.803 234 E CB -0.250 29.446 29.700 -0.007 0.000 0.755 234 E HN 0.238 nan 8.360 nan 0.000 0.453 235 V N 1.094 120.994 119.914 -0.024 0.000 2.332 235 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 235 V C 2.397 178.546 176.094 0.091 0.000 1.055 235 V CA 1.925 64.236 62.300 0.018 0.000 1.038 235 V CB -1.004 30.797 31.823 -0.037 0.000 0.651 235 V HN 0.475 nan 8.190 nan 0.000 0.450 236 A N -0.286 122.566 122.820 0.053 0.000 1.898 236 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 236 A C 2.434 180.099 177.584 0.134 0.000 1.181 236 A CA 1.897 54.051 52.037 0.196 0.000 0.620 236 A CB -0.542 18.535 19.000 0.127 0.000 0.819 236 A HN 0.471 nan 8.150 nan 0.000 0.442 237 R N -0.273 120.271 120.500 0.074 0.000 2.073 237 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 237 R C 1.961 178.297 176.300 0.061 0.000 1.134 237 R CA 1.732 57.872 56.100 0.067 0.000 0.952 237 R CB -0.366 29.962 30.300 0.047 0.000 0.850 237 R HN 0.558 nan 8.270 nan 0.000 0.433 238 I N 0.226 120.830 120.570 0.058 0.000 2.252 238 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 238 I C 2.266 178.414 176.117 0.052 0.000 1.102 238 I CA 0.921 62.252 61.300 0.051 0.000 1.385 238 I CB -0.103 37.929 38.000 0.054 0.000 1.064 238 I HN 0.042 nan 8.210 nan 0.000 0.414 239 V N 0.441 120.399 119.914 0.074 0.000 2.379 239 V HA -0.123 3.996 4.120 -0.002 0.000 0.245 239 V C 2.019 178.126 176.094 0.021 0.000 1.044 239 V CA 2.102 64.436 62.300 0.057 0.000 1.036 239 V CB -0.584 31.295 31.823 0.093 0.000 0.664 239 V HN 0.603 nan 8.190 nan 0.000 0.453 240 G N -1.699 107.125 108.800 0.041 0.000 3.342 240 G HA2 0.115 4.074 3.960 -0.002 0.000 0.252 240 G HA3 0.115 4.074 3.960 -0.002 0.000 0.252 240 G C 0.577 175.490 174.900 0.021 0.000 1.011 240 G CA -0.098 45.009 45.100 0.011 0.000 0.869 240 G HN 0.501 nan 8.290 nan 0.000 0.514 241 N N 0.468 119.193 118.700 0.041 0.000 2.241 241 N HA 0.053 4.792 4.740 -0.002 0.000 0.238 241 N C 1.150 176.670 175.510 0.017 0.000 1.244 241 N CA 0.367 53.444 53.050 0.045 0.000 0.880 241 N CB 0.901 39.449 38.487 0.101 0.000 1.179 241 N HN 0.278 nan 8.380 nan 0.000 0.513 242 S N -1.404 114.298 115.700 0.005 0.000 2.603 242 S HA 0.356 4.825 4.470 -0.002 0.000 0.232 242 S C 1.273 175.863 174.600 -0.017 0.000 1.016 242 S CA 0.256 58.455 58.200 -0.002 0.000 0.976 242 S CB 1.053 64.260 63.200 0.012 0.000 0.921 242 S HN 0.286 nan 8.310 nan 0.000 0.516 243 G N 1.009 109.791 108.800 -0.030 0.000 2.192 243 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.193 243 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.193 243 G C -0.141 174.740 174.900 -0.032 0.000 0.999 243 G CA -0.211 44.867 45.100 -0.036 0.000 0.659 243 G HN 0.443 nan 8.290 nan 0.000 0.503 244 L N 0.915 122.120 121.223 -0.029 0.000 2.418 244 L HA 0.418 4.757 4.340 -0.002 0.000 0.265 244 L C 0.419 177.255 176.870 -0.056 0.000 1.143 244 L CA -0.869 53.951 54.840 -0.032 0.000 0.809 244 L CB 0.859 42.904 42.059 -0.023 0.000 1.124 244 L HN 0.142 nan 8.230 nan 0.000 0.456 245 N N 2.424 121.089 118.700 -0.058 0.000 2.469 245 N HA 0.090 4.828 4.740 -0.002 0.000 0.239 245 N C 0.690 176.149 175.510 -0.085 0.000 1.053 245 N CA 0.094 53.099 53.050 -0.076 0.000 0.937 245 N CB 0.964 39.430 38.487 -0.035 0.000 1.163 245 N HN 0.640 nan 8.380 nan 0.000 0.509 246 I N 3.763 124.252 120.570 -0.135 0.000 2.700 246 I HA -0.243 3.926 4.170 -0.002 0.000 0.261 246 I C 0.488 176.596 176.117 -0.014 0.000 1.219 246 I CA 1.021 62.245 61.300 -0.126 0.000 1.463 246 I CB 0.043 37.937 38.000 -0.176 0.000 1.092 246 I HN 0.504 nan 8.210 nan 0.000 0.452 247 Y N -0.268 119.944 120.300 -0.146 0.000 2.510 247 Y HA 0.205 4.753 4.550 -0.002 0.000 0.273 247 Y C 0.710 176.584 175.900 -0.042 0.000 1.119 247 Y CA -0.018 58.017 58.100 -0.109 0.000 1.286 247 Y CB -0.135 38.307 38.460 -0.029 0.000 1.061 247 Y HN 0.172 nan 8.280 nan 0.000 0.542 248 N N 0.253 119.011 118.700 0.097 0.000 2.875 248 N HA 0.013 4.752 4.740 -0.002 0.000 0.253 248 N C 0.272 175.753 175.510 -0.048 0.000 1.296 248 N CA -0.031 53.051 53.050 0.052 0.000 0.816 248 N CB 0.526 39.074 38.487 0.102 0.000 1.504 248 N HN 0.068 nan 8.380 nan 0.000 0.582 249 L N 3.838 124.946 121.223 -0.191 0.000 2.081 249 L HA -0.044 4.295 4.340 -0.002 0.000 0.212 249 L C 0.544 177.169 176.870 -0.409 0.000 1.080 249 L CA 2.099 56.710 54.840 -0.381 0.000 0.754 249 L CB -0.561 41.109 42.059 -0.648 0.000 0.893 249 L HN 0.556 nan 8.230 nan 0.000 0.433 250 Y N -0.318 120.043 120.300 0.101 0.000 2.537 250 Y HA 0.611 5.159 4.550 -0.002 0.000 0.303 250 Y C 0.801 176.733 175.900 0.053 0.000 1.176 250 Y CA -0.213 57.931 58.100 0.073 0.000 1.273 250 Y CB -1.051 37.453 38.460 0.074 0.000 1.110 250 Y HN 0.187 nan 8.280 nan 0.000 0.518 251 A N 0.699 123.585 122.820 0.110 0.000 2.423 251 A HA 0.763 5.082 4.320 -0.002 0.000 0.304 251 A C -2.490 175.125 177.584 0.051 0.000 1.104 251 A CA -1.824 50.265 52.037 0.086 0.000 0.757 251 A CB 1.030 20.078 19.000 0.080 0.000 1.313 251 A HN -0.045 nan 8.150 nan 0.000 0.423 252 P HA 0.281 nan 4.420 nan 0.000 0.274 252 P C -0.564 176.741 177.300 0.009 0.000 1.246 252 P CA -0.218 62.895 63.100 0.023 0.000 0.795 252 P CB 0.728 32.441 31.700 0.022 0.000 1.006 253 c N 1.864 120.460 118.600 -0.007 0.000 2.255 253 c HA 0.620 5.189 4.570 -0.002 0.000 0.326 253 c C 0.744 174.821 174.090 -0.022 0.000 1.258 253 c CA -0.416 55.899 56.329 -0.024 0.000 1.676 253 c CB -1.201 41.284 42.510 -0.042 0.000 2.314 253 c HN 0.669 nan 8.230 nan 0.000 0.509 254 A N 4.865 127.674 122.820 -0.018 0.000 2.505 254 A HA 0.463 4.782 4.320 -0.002 0.000 0.271 254 A C 1.302 178.870 177.584 -0.026 0.000 1.112 254 A CA 0.881 52.911 52.037 -0.012 0.000 0.781 254 A CB -0.733 18.266 19.000 -0.001 0.000 1.059 254 A HN 2.560 nan 8.150 nan 0.000 0.508 255 G N 2.656 111.442 108.800 -0.024 0.000 2.353 255 G HA2 0.102 4.061 3.960 -0.002 0.000 0.294 255 G HA3 0.102 4.061 3.960 -0.002 0.000 0.294 255 G C 0.596 175.464 174.900 -0.054 0.000 1.077 255 G CA 0.245 45.324 45.100 -0.034 0.000 1.098 255 G HN 1.867 nan 8.290 nan 0.000 0.511 256 G N -0.720 108.051 108.800 -0.049 0.000 2.343 256 G HA2 0.642 4.601 3.960 -0.002 0.000 0.254 256 G HA3 0.642 4.601 3.960 -0.002 0.000 0.254 256 G C 0.832 175.687 174.900 -0.076 0.000 1.277 256 G CA 0.429 45.494 45.100 -0.059 0.000 0.909 256 G HN 1.672 nan 8.290 nan 0.000 0.502 257 V N 1.034 120.888 119.914 -0.099 0.000 3.488 257 V HA 0.926 5.045 4.120 -0.002 0.000 0.291 257 V C -2.292 173.743 176.094 -0.099 0.000 1.163 257 V CA -1.921 60.300 62.300 -0.132 0.000 0.971 257 V CB 1.964 33.668 31.823 -0.198 0.000 1.245 257 V HN 0.538 nan 8.190 nan 0.000 0.456 258 P HA 0.440 nan 4.420 nan 0.000 0.449 258 P C -0.636 176.616 177.300 -0.081 0.000 1.309 258 P CA 0.101 63.160 63.100 -0.068 0.000 1.734 258 P CB 0.931 32.597 31.700 -0.057 0.000 2.042 259 S N -0.136 115.489 115.700 -0.125 0.000 2.688 259 S HA 0.398 4.867 4.470 -0.002 0.000 0.275 259 S C -0.006 174.541 174.600 -0.089 0.000 1.175 259 S CA -0.442 57.666 58.200 -0.154 0.000 0.818 259 S CB 0.337 63.287 63.200 -0.417 0.000 1.157 259 S HN 0.280 nan 8.310 nan 0.000 0.482 260 H N 0.260 119.351 119.070 0.036 0.000 2.539 260 H HA 0.545 5.100 4.556 -0.002 0.000 0.269 260 H C -0.025 175.414 175.328 0.184 0.000 0.980 260 H CA 0.177 56.291 56.048 0.110 0.000 1.152 260 H CB -0.252 29.594 29.762 0.141 0.000 1.407 260 H HN 0.365 nan 8.280 nan 0.000 0.564 261 F N -0.476 119.288 119.950 -0.309 0.000 2.779 261 F HA 0.703 5.228 4.527 -0.002 0.000 0.316 261 F C -1.677 173.923 175.800 -0.334 0.000 1.164 261 F CA -1.804 56.031 58.000 -0.276 0.000 0.924 261 F CB 1.442 40.245 39.000 -0.329 0.000 1.348 261 F HN 0.134 nan 8.300 nan 0.000 0.467 262 R N 0.382 120.522 120.500 -0.600 0.000 2.690 262 R HA 0.571 4.910 4.340 -0.002 0.000 0.269 262 R C -2.539 173.550 176.300 -0.353 0.000 1.037 262 R CA -0.951 54.758 56.100 -0.651 0.000 0.877 262 R CB 1.437 31.527 30.300 -0.349 0.000 1.255 262 R HN 0.713 nan 8.270 nan 0.000 0.467 263 Y N 0.184 120.445 120.300 -0.064 0.000 2.387 263 Y HA 0.420 4.969 4.550 -0.002 0.000 0.330 263 Y C -0.002 175.889 175.900 -0.015 0.000 1.133 263 Y CA -0.781 57.328 58.100 0.016 0.000 1.152 263 Y CB 1.910 40.395 38.460 0.041 0.000 1.215 263 Y HN 0.641 nan 8.280 nan 0.000 0.466 264 E N 4.111 124.412 120.200 0.168 0.000 2.580 264 E HA 0.252 4.601 4.350 -0.002 0.000 0.248 264 E C -0.195 176.450 176.600 0.075 0.000 1.018 264 E CA -0.137 56.313 56.400 0.084 0.000 0.775 264 E CB 0.460 30.191 29.700 0.051 0.000 1.378 264 E HN 0.757 nan 8.360 nan 0.000 0.401 265 K N 2.585 123.021 120.400 0.060 0.000 6.001 265 K HA -0.228 4.091 4.320 -0.002 0.000 0.277 265 K C -0.612 175.999 176.600 0.019 0.000 0.834 265 K CA 2.306 58.611 56.287 0.029 0.000 0.935 265 K CB -1.123 31.390 32.500 0.023 0.000 0.754 265 K HN 0.441 nan 8.250 nan 0.000 0.818 266 D N 0.292 120.704 120.400 0.020 0.000 2.650 266 D HA 0.277 4.915 4.640 -0.002 0.000 0.265 266 D C -1.181 175.146 176.300 0.045 0.000 1.339 266 D CA 0.101 54.101 54.000 0.000 0.000 0.816 266 D CB 1.323 42.106 40.800 -0.028 0.000 1.091 266 D HN 0.282 nan 8.370 nan 0.000 0.483 267 T N 0.274 114.882 114.554 0.090 0.000 2.797 267 T HA 0.388 4.737 4.350 -0.002 0.000 0.279 267 T C 0.178 174.975 174.700 0.162 0.000 0.991 267 T CA -0.496 61.655 62.100 0.085 0.000 0.979 267 T CB 2.251 71.145 68.868 0.045 0.000 0.943 267 T HN -0.260 nan 8.240 nan 0.000 0.444 268 V N 4.191 124.180 119.914 0.125 0.000 2.432 268 V HA 0.283 4.402 4.120 -0.002 0.000 0.271 268 V C 0.129 176.219 176.094 -0.007 0.000 1.046 268 V CA -0.589 61.781 62.300 0.116 0.000 0.945 268 V CB 1.027 32.872 31.823 0.036 0.000 0.992 268 V HN 0.661 nan 8.190 nan 0.000 0.471 269 V N 6.169 126.084 119.914 0.002 0.000 2.347 269 V HA 0.383 4.502 4.120 -0.002 0.000 0.280 269 V C 0.056 176.145 176.094 -0.009 0.000 1.021 269 V CA -0.498 61.784 62.300 -0.029 0.000 0.847 269 V CB 1.551 33.359 31.823 -0.025 0.000 0.990 269 V HN 0.605 nan 8.190 nan 0.000 0.444 270 V N 5.293 125.196 119.914 -0.019 0.000 2.472 270 V HA 0.381 4.499 4.120 -0.002 0.000 0.290 270 V C 0.324 176.445 176.094 0.046 0.000 1.037 270 V CA -0.227 62.114 62.300 0.069 0.000 0.908 270 V CB 1.730 33.606 31.823 0.088 0.000 0.985 270 V HN 0.990 nan 8.190 nan 0.000 0.454 271 Q N 1.470 121.305 119.800 0.059 0.000 2.084 271 Q HA 0.225 4.564 4.340 -0.002 0.000 0.230 271 Q C -0.684 175.315 176.000 -0.001 0.000 0.806 271 Q CA -0.268 55.536 55.803 0.002 0.000 1.083 271 Q CB 0.960 29.670 28.738 -0.047 0.000 1.208 271 Q HN 0.746 nan 8.270 nan 0.000 0.462 272 D N 0.795 121.224 120.400 0.048 0.000 2.392 272 D HA 0.170 4.809 4.640 -0.002 0.000 0.228 272 D C 0.368 176.670 176.300 0.003 0.000 1.074 272 D CA -0.356 53.673 54.000 0.049 0.000 0.838 272 D CB 1.024 41.914 40.800 0.150 0.000 1.067 272 D HN 0.153 nan 8.370 nan 0.000 0.511 273 L N 3.068 124.289 121.223 -0.003 0.000 2.627 273 L HA 0.239 4.578 4.340 -0.002 0.000 0.233 273 L C 1.549 178.407 176.870 -0.020 0.000 1.144 273 L CA 0.143 54.969 54.840 -0.024 0.000 0.892 273 L CB -0.421 41.631 42.059 -0.012 0.000 1.039 273 L HN 0.724 nan 8.230 nan 0.000 0.442 274 G N 1.024 109.836 108.800 0.021 0.000 2.249 274 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.273 274 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.273 274 G C 0.547 175.522 174.900 0.126 0.000 1.036 274 G CA 0.487 45.626 45.100 0.065 0.000 0.824 274 G HN 0.521 nan 8.290 nan 0.000 0.504 275 N N -0.751 118.031 118.700 0.136 0.000 2.220 275 N HA 0.206 4.945 4.740 -0.002 0.000 0.195 275 N C 0.644 176.280 175.510 0.210 0.000 1.123 275 N CA 0.269 53.468 53.050 0.247 0.000 0.874 275 N CB 0.841 39.445 38.487 0.196 0.000 0.995 275 N HN 0.518 nan 8.380 nan 0.000 0.498 276 I N 0.722 121.343 120.570 0.084 0.000 2.433 276 I HA 0.220 4.389 4.170 -0.002 0.000 0.292 276 I C -0.255 175.890 176.117 0.048 0.000 1.001 276 I CA -0.687 60.566 61.300 -0.078 0.000 1.119 276 I CB 0.951 38.787 38.000 -0.274 0.000 1.289 276 I HN -0.153 nan 8.210 nan 0.000 0.438 277 F N 2.685 122.749 119.950 0.191 0.000 3.093 277 F HA -0.260 4.266 4.527 -0.002 0.000 0.287 277 F C 1.953 177.822 175.800 0.115 0.000 0.882 277 F CA 1.017 59.113 58.000 0.161 0.000 1.063 277 F CB -2.497 36.571 39.000 0.115 0.000 1.097 277 F HN 0.690 nan 8.300 nan 0.000 0.604 278 T N -3.094 111.619 114.554 0.265 0.000 2.833 278 T HA -0.155 4.194 4.350 -0.002 0.000 0.269 278 T C 1.860 176.592 174.700 0.054 0.000 1.054 278 T CA 1.223 63.408 62.100 0.141 0.000 1.135 278 T CB 0.004 68.922 68.868 0.082 0.000 0.869 278 T HN 0.264 nan 8.240 nan 0.000 0.466 279 R N 0.719 121.221 120.500 0.004 0.000 2.310 279 R HA 0.409 4.748 4.340 -0.002 0.000 0.202 279 R C 0.321 176.549 176.300 -0.119 0.000 0.933 279 R CA -0.091 55.905 56.100 -0.174 0.000 1.054 279 R CB -0.572 29.362 30.300 -0.610 0.000 0.985 279 R HN 0.470 nan 8.270 nan 0.000 0.489 280 L N 3.086 124.310 121.223 0.000 0.000 2.312 280 L HA 0.287 4.625 4.340 -0.002 0.000 0.281 280 L C -1.613 175.248 176.870 -0.016 0.000 1.070 280 L CA -1.828 53.009 54.840 -0.005 0.000 0.805 280 L CB 1.486 43.554 42.059 0.014 0.000 1.174 280 L HN -0.238 nan 8.230 nan 0.000 0.434 281 P HA 0.125 nan 4.420 nan 0.000 0.225 281 P C -0.323 176.953 177.300 -0.041 0.000 1.768 281 P CA 0.067 63.144 63.100 -0.038 0.000 0.943 281 P CB -0.167 31.507 31.700 -0.045 0.000 1.936 282 L N 0.574 121.779 121.223 -0.029 0.000 2.456 282 L HA 0.286 4.624 4.340 -0.002 0.000 0.257 282 L C 1.167 178.013 176.870 -0.040 0.000 1.162 282 L CA -0.662 54.155 54.840 -0.038 0.000 0.808 282 L CB 0.505 42.551 42.059 -0.022 0.000 1.136 282 L HN -0.003 nan 8.230 nan 0.000 0.466 283 K N 1.826 122.193 120.400 -0.055 0.000 2.201 283 K HA 0.542 4.861 4.320 -0.002 0.000 0.278 283 K C -0.800 175.751 176.600 -0.082 0.000 1.027 283 K CA -0.526 55.717 56.287 -0.073 0.000 0.909 283 K CB 1.391 33.843 32.500 -0.080 0.000 1.062 283 K HN 0.505 nan 8.250 nan 0.000 0.465 284 R N 1.366 121.812 120.500 -0.090 0.000 2.855 284 R HA 0.353 4.692 4.340 -0.002 0.000 0.266 284 R C -0.515 175.692 176.300 -0.154 0.000 1.034 284 R CA -1.057 54.981 56.100 -0.103 0.000 0.944 284 R CB 1.678 31.983 30.300 0.008 0.000 1.219 284 R HN 0.492 nan 8.270 nan 0.000 0.474 285 M N 1.201 120.657 119.600 -0.240 0.000 2.248 285 M HA 0.042 4.520 4.480 -0.002 0.000 0.337 285 M C -0.565 175.666 176.300 -0.115 0.000 1.121 285 M CA 0.154 55.314 55.300 -0.234 0.000 1.155 285 M CB 0.510 32.935 32.600 -0.291 0.000 1.514 285 M HN 0.613 nan 8.290 nan 0.000 0.452 286 W N 5.857 127.034 121.300 -0.204 0.000 1.564 286 W HA 0.102 4.761 4.660 -0.002 0.000 0.480 286 W C 0.759 177.245 176.519 -0.055 0.000 0.699 286 W CA -0.232 57.053 57.345 -0.100 0.000 1.985 286 W CB -0.958 28.468 29.460 -0.058 0.000 1.738 286 W HN 0.756 nan 8.180 nan 0.000 0.218 287 H N 0.905 120.152 119.070 0.295 0.000 2.457 287 H HA -0.161 4.394 4.556 -0.002 0.000 0.297 287 H C 1.771 177.199 175.328 0.167 0.000 1.092 287 H CA 1.550 57.742 56.048 0.239 0.000 1.309 287 H CB 0.091 30.026 29.762 0.288 0.000 1.382 287 H HN 0.335 nan 8.280 nan 0.000 0.535 288 Q N -0.042 119.904 119.800 0.245 0.000 2.364 288 Q HA 0.028 4.367 4.340 -0.002 0.000 0.207 288 Q C 2.112 177.896 176.000 -0.360 0.000 0.970 288 Q CA 0.832 56.664 55.803 0.049 0.000 0.888 288 Q CB -0.020 28.895 28.738 0.295 0.000 0.951 288 Q HN 0.446 nan 8.270 nan 0.000 0.469 289 A N -0.225 122.060 122.820 -0.892 0.000 2.195 289 A HA 0.106 4.425 4.320 -0.002 0.000 0.210 289 A C 2.035 179.367 177.584 -0.420 0.000 1.165 289 A CA -0.076 51.374 52.037 -0.979 0.000 0.806 289 A CB -0.181 17.788 19.000 -1.718 0.000 0.847 289 A HN 0.242 nan 8.150 nan 0.000 0.482 290 L N -0.518 120.578 121.223 -0.211 0.000 2.042 290 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 290 L C 2.349 179.202 176.870 -0.029 0.000 1.076 290 L CA 1.299 56.090 54.840 -0.082 0.000 0.749 290 L CB -0.456 41.609 42.059 0.009 0.000 0.893 290 L HN 0.410 nan 8.230 nan 0.000 0.432 291 L N -1.049 120.199 121.223 0.041 0.000 2.156 291 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 291 L C 2.686 179.548 176.870 -0.014 0.000 1.095 291 L CA 0.895 55.769 54.840 0.057 0.000 0.770 291 L CB -0.372 41.750 42.059 0.105 0.000 0.914 291 L HN 0.185 nan 8.230 nan 0.000 0.439 292 R N -0.202 120.254 120.500 -0.073 0.000 2.115 292 R HA -0.091 4.248 4.340 -0.002 0.000 0.226 292 R C 2.608 178.860 176.300 -0.079 0.000 1.100 292 R CA 1.331 57.382 56.100 -0.083 0.000 0.980 292 R CB -0.243 29.978 30.300 -0.132 0.000 0.875 292 R HN 0.428 nan 8.270 nan 0.000 0.445 293 S N -0.436 115.205 115.700 -0.098 0.000 2.419 293 S HA -0.073 4.396 4.470 -0.002 0.000 0.235 293 S C 1.670 176.243 174.600 -0.046 0.000 1.019 293 S CA 1.037 59.190 58.200 -0.078 0.000 0.982 293 S CB -0.225 62.922 63.200 -0.088 0.000 0.789 293 S HN 0.521 nan 8.310 nan 0.000 0.490 294 G N 0.939 109.719 108.800 -0.034 0.000 2.159 294 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.256 294 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.256 294 G C -0.394 174.497 174.900 -0.016 0.000 0.977 294 G CA 0.219 45.309 45.100 -0.018 0.000 0.652 294 G HN 0.578 nan 8.290 nan 0.000 0.531 295 D N 0.504 120.891 120.400 -0.022 0.000 2.312 295 D HA 0.409 5.048 4.640 -0.002 0.000 0.248 295 D C 0.733 177.024 176.300 -0.016 0.000 1.086 295 D CA -0.102 53.889 54.000 -0.015 0.000 0.948 295 D CB 0.734 41.528 40.800 -0.009 0.000 1.162 295 D HN 0.257 nan 8.370 nan 0.000 0.446 296 K N 0.401 120.798 120.400 -0.006 0.000 2.322 296 K HA 0.363 4.682 4.320 -0.002 0.000 0.283 296 K C -0.625 175.952 176.600 -0.038 0.000 1.042 296 K CA -0.383 55.898 56.287 -0.010 0.000 0.958 296 K CB 0.998 33.501 32.500 0.005 0.000 0.984 296 K HN 0.110 nan 8.250 nan 0.000 0.473 297 V N 3.460 123.322 119.914 -0.088 0.000 2.656 297 V HA 0.491 4.610 4.120 -0.002 0.000 0.307 297 V C -0.428 175.556 176.094 -0.184 0.000 1.051 297 V CA -0.963 61.206 62.300 -0.218 0.000 0.893 297 V CB 1.846 33.368 31.823 -0.502 0.000 0.999 297 V HN 0.738 nan 8.190 nan 0.000 0.426 298 R N 3.560 123.955 120.500 -0.175 0.000 2.673 298 R HA 0.693 5.032 4.340 -0.002 0.000 0.281 298 R C -1.259 174.990 176.300 -0.084 0.000 0.991 298 R CA -0.724 55.324 56.100 -0.087 0.000 0.896 298 R CB 2.153 32.431 30.300 -0.037 0.000 1.201 298 R HN 0.826 nan 8.270 nan 0.000 0.457 299 M N 3.475 123.074 119.600 -0.001 0.000 2.180 299 M HA 0.360 4.839 4.480 -0.002 0.000 0.350 299 M C -1.503 174.794 176.300 -0.004 0.000 1.125 299 M CA -0.145 55.173 55.300 0.030 0.000 1.031 299 M CB 1.328 34.011 32.600 0.138 0.000 1.623 299 M HN 0.501 nan 8.290 nan 0.000 0.451 300 D N 6.027 126.421 120.400 -0.010 0.000 2.433 300 D HA 0.591 5.230 4.640 -0.002 0.000 0.236 300 D C -2.654 173.636 176.300 -0.016 0.000 1.026 300 D CA -1.319 52.673 54.000 -0.014 0.000 0.884 300 D CB 2.030 42.821 40.800 -0.015 0.000 1.384 300 D HN 0.312 nan 8.370 nan 0.000 0.477 301 P HA 0.190 nan 4.420 nan 0.000 0.272 301 P C -2.483 174.736 177.300 -0.135 0.000 1.223 301 P CA -1.062 62.035 63.100 -0.004 0.000 0.784 301 P CB -0.104 31.679 31.700 0.137 0.000 0.923 302 P HA -0.135 nan 4.420 nan 0.000 0.267 302 P C -0.338 176.746 177.300 -0.361 0.000 1.209 302 P CA 0.395 63.282 63.100 -0.355 0.000 0.763 302 P CB -0.143 31.270 31.700 -0.477 0.000 0.816 303 c N 1.219 119.702 118.600 -0.195 0.000 4.397 303 c HA -0.102 4.467 4.570 -0.002 0.000 0.291 303 c C 0.732 174.781 174.090 -0.069 0.000 1.408 303 c CA 1.087 57.342 56.329 -0.124 0.000 1.971 303 c CB -3.142 39.291 42.510 -0.129 0.000 1.258 303 c HN 0.659 nan 8.230 nan 0.000 0.795 304 T N 1.079 115.601 114.554 -0.053 0.000 2.807 304 T HA 0.398 4.747 4.350 -0.002 0.000 0.279 304 T C -0.135 174.576 174.700 0.018 0.000 0.993 304 T CA -0.202 61.905 62.100 0.011 0.000 0.970 304 T CB 1.319 70.216 68.868 0.049 0.000 0.950 304 T HN 0.348 nan 8.240 nan 0.000 0.441 305 N N 2.083 120.803 118.700 0.033 0.000 2.500 305 N HA 0.130 4.869 4.740 -0.002 0.000 0.236 305 N C 1.234 176.783 175.510 0.064 0.000 1.022 305 N CA -0.454 52.619 53.050 0.038 0.000 0.935 305 N CB 0.847 39.353 38.487 0.032 0.000 1.147 305 N HN 0.643 nan 8.380 nan 0.000 0.512 306 T N -0.544 114.056 114.554 0.077 0.000 3.148 306 T HA -0.028 4.321 4.350 -0.002 0.000 0.253 306 T C 1.440 176.227 174.700 0.146 0.000 1.134 306 T CA 0.544 62.718 62.100 0.124 0.000 1.051 306 T CB -0.300 68.639 68.868 0.119 0.000 0.959 306 T HN 0.319 nan 8.240 nan 0.000 0.525 307 T N 2.624 117.240 114.554 0.104 0.000 2.607 307 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 307 T C 2.448 177.214 174.700 0.110 0.000 1.049 307 T CA 1.733 63.894 62.100 0.101 0.000 1.162 307 T CB -1.018 67.892 68.868 0.071 0.000 0.863 307 T HN 0.627 nan 8.240 nan 0.000 0.424 308 A N 1.771 124.644 122.820 0.087 0.000 1.859 308 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 308 A C 2.693 180.341 177.584 0.106 0.000 1.209 308 A CA 2.698 54.781 52.037 0.077 0.000 0.639 308 A CB -1.457 17.568 19.000 0.041 0.000 0.835 308 A HN 0.583 nan 8.150 nan 0.000 0.450 309 A N -1.291 121.595 122.820 0.110 0.000 1.883 309 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 309 A C 2.535 180.184 177.584 0.109 0.000 1.186 309 A CA 2.481 54.577 52.037 0.099 0.000 0.624 309 A CB -1.065 18.014 19.000 0.132 0.000 0.822 309 A HN 0.690 nan 8.150 nan 0.000 0.444 310 S N -1.325 114.542 115.700 0.278 0.000 2.383 310 S HA -0.122 4.347 4.470 -0.002 0.000 0.227 310 S C 2.012 176.734 174.600 0.203 0.000 1.026 310 S CA 2.042 60.461 58.200 0.364 0.000 0.981 310 S CB -0.546 62.873 63.200 0.364 0.000 0.818 310 S HN 0.600 nan 8.310 nan 0.000 0.472 311 T N 0.430 115.079 114.554 0.160 0.000 2.867 311 T HA -0.035 4.314 4.350 -0.002 0.000 0.268 311 T C 1.348 176.115 174.700 0.111 0.000 1.057 311 T CA 1.360 63.533 62.100 0.122 0.000 1.136 311 T CB -0.377 68.556 68.868 0.108 0.000 0.874 311 T HN 0.620 nan 8.240 nan 0.000 0.466 312 Y N 1.585 121.887 120.300 0.004 0.000 2.130 312 Y HA 0.077 4.626 4.550 -0.002 0.000 0.287 312 Y C 1.947 177.832 175.900 -0.024 0.000 1.124 312 Y CA 1.017 59.105 58.100 -0.018 0.000 1.118 312 Y CB -0.532 37.901 38.460 -0.044 0.000 0.994 312 Y HN 0.075 nan 8.280 nan 0.000 0.497 313 L N 0.478 121.600 121.223 -0.169 0.000 2.191 313 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 313 L C 1.496 178.369 176.870 0.005 0.000 1.103 313 L CA 1.196 55.904 54.840 -0.219 0.000 0.769 313 L CB -0.520 41.184 42.059 -0.593 0.000 0.908 313 L HN 0.281 nan 8.230 nan 0.000 0.438 314 N N 0.011 118.743 118.700 0.053 0.000 2.398 314 N HA -0.043 4.695 4.740 -0.002 0.000 0.188 314 N C 0.318 175.833 175.510 0.008 0.000 1.122 314 N CA 0.142 53.262 53.050 0.117 0.000 0.866 314 N CB -0.326 38.254 38.487 0.154 0.000 0.970 314 N HN 0.232 nan 8.380 nan 0.000 0.462 315 N N 1.847 120.498 118.700 -0.082 0.000 2.430 315 N HA 0.124 4.863 4.740 -0.002 0.000 0.265 315 N C -1.761 173.660 175.510 -0.150 0.000 1.100 315 N CA -1.776 51.217 53.050 -0.095 0.000 0.961 315 N CB 1.411 39.824 38.487 -0.122 0.000 1.075 315 N HN -0.117 nan 8.380 nan 0.000 0.478 316 P HA -0.196 nan 4.420 nan 0.000 0.218 316 P C 0.509 177.560 177.300 -0.416 0.000 1.154 316 P CA 1.677 64.572 63.100 -0.342 0.000 0.872 316 P CB -0.053 31.361 31.700 -0.477 0.000 0.790 317 Y N -1.596 118.622 120.300 -0.137 0.000 2.293 317 Y HA -0.113 4.436 4.550 -0.002 0.000 0.291 317 Y C 2.325 178.105 175.900 -0.200 0.000 1.137 317 Y CA 0.714 58.726 58.100 -0.146 0.000 1.202 317 Y CB -1.312 37.078 38.460 -0.117 0.000 0.990 317 Y HN -0.198 nan 8.280 nan 0.000 0.537 318 V N -0.192 119.631 119.914 -0.152 0.000 2.379 318 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 318 V C 2.272 178.180 176.094 -0.311 0.000 1.044 318 V CA 1.541 63.665 62.300 -0.294 0.000 1.036 318 V CB -0.453 31.023 31.823 -0.579 0.000 0.664 318 V HN 0.284 nan 8.190 nan 0.000 0.453 319 R N 0.099 120.409 120.500 -0.318 0.000 2.091 319 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 319 R C 2.433 178.527 176.300 -0.343 0.000 1.136 319 R CA 1.444 57.293 56.100 -0.417 0.000 0.959 319 R CB -0.297 29.777 30.300 -0.376 0.000 0.856 319 R HN 0.497 nan 8.270 nan 0.000 0.437 320 K N 0.334 120.582 120.400 -0.253 0.000 1.985 320 K HA -0.119 4.200 4.320 -0.002 0.000 0.210 320 K C 2.226 178.723 176.600 -0.170 0.000 1.047 320 K CA 1.472 57.647 56.287 -0.187 0.000 0.932 320 K CB -0.281 32.141 32.500 -0.130 0.000 0.716 320 K HN 0.133 nan 8.250 nan 0.000 0.439 321 A N 1.504 124.228 122.820 -0.160 0.000 1.917 321 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 321 A C 1.954 179.396 177.584 -0.237 0.000 1.182 321 A CA 1.465 53.403 52.037 -0.165 0.000 0.633 321 A CB -0.656 18.255 19.000 -0.148 0.000 0.819 321 A HN 0.234 nan 8.150 nan 0.000 0.448 322 L N -0.665 120.364 121.223 -0.323 0.000 2.627 322 L HA 0.023 4.362 4.340 -0.002 0.000 0.233 322 L C -0.186 176.509 176.870 -0.291 0.000 1.144 322 L CA -0.098 54.501 54.840 -0.402 0.000 0.892 322 L CB -0.559 41.187 42.059 -0.520 0.000 1.039 322 L HN 0.441 nan 8.230 nan 0.000 0.442 323 N N 0.884 119.456 118.700 -0.212 0.000 2.756 323 N HA -0.157 4.581 4.740 -0.002 0.000 0.248 323 N C -0.564 174.892 175.510 -0.090 0.000 1.062 323 N CA 0.622 53.606 53.050 -0.109 0.000 0.696 323 N CB -1.056 37.420 38.487 -0.018 0.000 0.946 323 N HN 0.127 nan 8.380 nan 0.000 0.548 324 I N 0.745 121.175 120.570 -0.233 0.000 2.312 324 I HA 0.283 4.451 4.170 -0.002 0.000 0.290 324 I C -1.697 174.296 176.117 -0.207 0.000 1.008 324 I CA -2.466 58.670 61.300 -0.274 0.000 1.226 324 I CB 0.529 38.086 38.000 -0.738 0.000 1.371 324 I HN -0.188 nan 8.210 nan 0.000 0.468 325 P HA 0.077 nan 4.420 nan 0.000 0.258 325 P C 1.107 178.299 177.300 -0.180 0.000 1.172 325 P CA 0.458 63.444 63.100 -0.190 0.000 0.762 325 P CB 0.499 32.017 31.700 -0.304 0.000 0.764 326 E N 4.080 124.190 120.200 -0.148 0.000 2.219 326 E HA -0.289 4.060 4.350 -0.002 0.000 0.198 326 E C 1.730 178.272 176.600 -0.096 0.000 0.998 326 E CA 1.642 57.968 56.400 -0.124 0.000 0.818 326 E CB -1.037 28.598 29.700 -0.109 0.000 0.741 326 E HN 0.731 nan 8.360 nan 0.000 0.477 327 Q N 0.042 119.776 119.800 -0.109 0.000 2.167 327 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 327 Q C 1.146 177.104 176.000 -0.071 0.000 0.970 327 Q CA 0.431 56.182 55.803 -0.086 0.000 0.855 327 Q CB -0.663 28.015 28.738 -0.100 0.000 0.911 327 Q HN 0.543 nan 8.270 nan 0.000 0.438 328 L N 4.052 125.212 121.223 -0.104 0.000 2.543 328 L HA 0.077 4.416 4.340 -0.002 0.000 0.285 328 L C -1.655 175.263 176.870 0.080 0.000 1.236 328 L CA -1.160 53.666 54.840 -0.024 0.000 0.871 328 L CB -0.269 41.804 42.059 0.024 0.000 1.121 328 L HN 0.198 nan 8.230 nan 0.000 0.501 329 P HA 0.048 nan 4.420 nan 0.000 0.275 329 P C -1.208 176.198 177.300 0.177 0.000 1.266 329 P CA -0.720 62.451 63.100 0.118 0.000 0.793 329 P CB 0.464 32.226 31.700 0.103 0.000 1.074 330 Q N 0.043 119.932 119.800 0.148 0.000 2.386 330 Q HA -0.000 4.339 4.340 -0.002 0.000 0.282 330 Q C -0.847 175.241 176.000 0.147 0.000 1.050 330 Q CA -0.301 55.614 55.803 0.187 0.000 0.918 330 Q CB 0.233 29.053 28.738 0.138 0.000 1.266 330 Q HN 0.448 nan 8.270 nan 0.000 0.423 331 W N 2.978 124.243 121.300 -0.058 0.000 2.238 331 W HA 0.231 4.889 4.660 -0.002 0.000 0.321 331 W C -0.994 175.448 176.519 -0.128 0.000 1.293 331 W CA 0.124 57.292 57.345 -0.294 0.000 1.204 331 W CB 0.923 30.027 29.460 -0.592 0.000 1.167 331 W HN 0.667 nan 8.180 nan 0.000 0.553 332 D N 5.518 125.469 120.400 -0.748 0.000 2.671 332 D HA 0.096 4.735 4.640 -0.002 0.000 0.232 332 D C 0.753 176.249 176.300 -1.341 0.000 1.114 332 D CA -0.645 52.972 54.000 -0.639 0.000 0.858 332 D CB 2.203 42.807 40.800 -0.328 0.000 1.544 332 D HN 0.462 nan 8.370 nan 0.000 0.471 333 M N 0.075 119.103 119.600 -0.955 0.000 2.229 333 M HA -0.036 4.442 4.480 -0.002 0.000 0.264 333 M C -0.052 175.990 176.300 -0.431 0.000 1.063 333 M CA 1.551 56.401 55.300 -0.750 0.000 1.114 333 M CB 0.288 32.796 32.600 -0.153 0.000 1.387 333 M HN 0.346 nan 8.290 nan 0.000 0.420 334 c N 0.368 118.783 118.600 -0.308 0.000 2.626 334 c HA 0.417 4.986 4.570 -0.002 0.000 0.310 334 c C -0.220 173.773 174.090 -0.161 0.000 1.191 334 c CA -1.529 54.691 56.329 -0.181 0.000 1.517 334 c CB 1.403 43.865 42.510 -0.079 0.000 2.102 334 c HN 0.367 nan 8.230 nan 0.000 0.479 335 N N 1.349 119.972 118.700 -0.128 0.000 2.457 335 N HA 0.152 4.891 4.740 -0.002 0.000 0.250 335 N C 0.499 176.014 175.510 0.009 0.000 0.982 335 N CA -0.262 52.743 53.050 -0.074 0.000 0.941 335 N CB 0.573 38.990 38.487 -0.116 0.000 1.120 335 N HN 0.708 nan 8.380 nan 0.000 0.505 336 F N 4.942 124.850 119.950 -0.071 0.000 2.043 336 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 336 F C 1.771 177.556 175.800 -0.025 0.000 1.121 336 F CA 1.465 59.435 58.000 -0.050 0.000 1.199 336 F CB -0.331 38.651 39.000 -0.030 0.000 0.968 336 F HN 0.565 nan 8.300 nan 0.000 0.478 337 L N -0.476 120.624 121.223 -0.205 0.000 2.043 337 L HA -0.273 4.065 4.340 -0.002 0.000 0.212 337 L C 2.401 179.171 176.870 -0.166 0.000 1.075 337 L CA 1.356 56.038 54.840 -0.263 0.000 0.752 337 L CB -0.660 41.393 42.059 -0.009 0.000 0.891 337 L HN 0.089 nan 8.230 nan 0.000 0.432 338 V N -0.116 119.754 119.914 -0.073 0.000 2.295 338 V HA -0.339 3.780 4.120 -0.002 0.000 0.246 338 V C 2.321 178.398 176.094 -0.029 0.000 1.049 338 V CA 2.212 64.507 62.300 -0.009 0.000 1.024 338 V CB -0.773 31.033 31.823 -0.029 0.000 0.648 338 V HN 0.609 nan 8.190 nan 0.000 0.447 339 N N 0.263 118.888 118.700 -0.125 0.000 2.058 339 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 339 N C 2.016 177.435 175.510 -0.153 0.000 1.037 339 N CA 1.956 54.914 53.050 -0.154 0.000 0.848 339 N CB -0.128 38.265 38.487 -0.156 0.000 1.021 339 N HN 0.406 nan 8.380 nan 0.000 0.422 340 L N 1.573 122.600 121.223 -0.326 0.000 2.042 340 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 340 L C 1.926 178.708 176.870 -0.147 0.000 1.076 340 L CA 1.723 56.357 54.840 -0.343 0.000 0.749 340 L CB -0.357 41.270 42.059 -0.720 0.000 0.893 340 L HN 0.272 nan 8.230 nan 0.000 0.432 341 Q N -1.965 117.774 119.800 -0.103 0.000 2.360 341 Q HA -0.001 4.338 4.340 -0.002 0.000 0.202 341 Q C -0.257 175.760 176.000 0.029 0.000 0.915 341 Q CA -0.263 55.523 55.803 -0.029 0.000 0.943 341 Q CB 0.005 28.730 28.738 -0.022 0.000 1.064 341 Q HN 0.469 nan 8.270 nan 0.000 0.511 342 Y N 1.925 122.182 120.300 -0.072 0.000 2.497 342 Y HA 0.026 4.575 4.550 -0.002 0.000 0.334 342 Y C 0.061 175.949 175.900 -0.020 0.000 1.199 342 Y CA 0.174 58.249 58.100 -0.043 0.000 1.425 342 Y CB 0.474 38.884 38.460 -0.083 0.000 1.291 342 Y HN -0.126 nan 8.280 nan 0.000 0.562 343 R N 6.126 126.333 120.500 -0.489 0.000 2.320 343 R HA 0.386 4.725 4.340 -0.002 0.000 0.319 343 R C -0.941 175.233 176.300 -0.209 0.000 0.969 343 R CA -0.765 55.190 56.100 -0.241 0.000 0.857 343 R CB 0.496 30.675 30.300 -0.201 0.000 1.160 343 R HN 0.777 nan 8.270 nan 0.000 0.491 344 R N 3.706 124.274 120.500 0.113 0.000 2.438 344 R HA 0.182 4.520 4.340 -0.002 0.000 0.287 344 R C 0.607 176.954 176.300 0.079 0.000 1.077 344 R CA 0.126 56.390 56.100 0.272 0.000 1.034 344 R CB 0.824 31.312 30.300 0.313 0.000 0.993 344 R HN 0.615 nan 8.270 nan 0.000 0.459 345 L N 1.726 122.991 121.223 0.070 0.000 2.694 345 L HA 0.254 4.593 4.340 -0.002 0.000 0.228 345 L C -0.116 176.675 176.870 -0.131 0.000 1.048 345 L CA -0.105 54.668 54.840 -0.111 0.000 0.887 345 L CB 0.067 41.960 42.059 -0.276 0.000 1.265 345 L HN 0.499 nan 8.230 nan 0.000 0.492 346 Y N 0.327 120.707 120.300 0.133 0.000 2.304 346 Y HA 0.142 4.691 4.550 -0.002 0.000 0.327 346 Y C 1.460 177.472 175.900 0.185 0.000 1.209 346 Y CA 0.120 58.302 58.100 0.136 0.000 1.299 346 Y CB 0.789 39.326 38.460 0.128 0.000 1.249 346 Y HN -0.091 nan 8.280 nan 0.000 0.519 347 R N 0.596 121.297 120.500 0.335 0.000 2.156 347 R HA 0.110 4.448 4.340 -0.002 0.000 0.207 347 R C -0.137 176.382 176.300 0.364 0.000 1.040 347 R CA 0.916 57.194 56.100 0.296 0.000 1.013 347 R CB 0.326 30.754 30.300 0.213 0.000 0.931 347 R HN 0.695 nan 8.270 nan 0.000 0.465 348 S N -1.862 114.015 115.700 0.296 0.000 2.587 348 S HA 0.205 4.674 4.470 -0.002 0.000 0.269 348 S C -0.146 174.561 174.600 0.177 0.000 1.154 348 S CA -0.910 57.417 58.200 0.212 0.000 0.824 348 S CB 1.417 64.766 63.200 0.249 0.000 1.118 348 S HN -0.003 nan 8.310 nan 0.000 0.462 349 M N 3.007 122.700 119.600 0.156 0.000 2.505 349 M HA 0.178 4.657 4.480 -0.002 0.000 0.230 349 M C 1.746 178.350 176.300 0.506 0.000 1.153 349 M CA 0.079 55.495 55.300 0.193 0.000 0.997 349 M CB -1.784 30.893 32.600 0.129 0.000 1.606 349 M HN 0.846 nan 8.290 nan 0.000 0.481 350 N N 1.218 120.214 118.700 0.493 0.000 2.036 350 N HA -0.183 4.555 4.740 -0.002 0.000 0.195 350 N C 1.499 177.114 175.510 0.175 0.000 1.037 350 N CA 2.354 55.571 53.050 0.278 0.000 0.855 350 N CB 0.190 38.747 38.487 0.116 0.000 1.033 350 N HN 0.410 nan 8.380 nan 0.000 0.423 351 S N 1.048 116.824 115.700 0.126 0.000 2.368 351 S HA -0.166 4.303 4.470 -0.002 0.000 0.225 351 S C 1.965 176.592 174.600 0.045 0.000 1.030 351 S CA 1.005 59.249 58.200 0.074 0.000 0.999 351 S CB -0.516 62.727 63.200 0.072 0.000 0.844 351 S HN 0.458 nan 8.310 nan 0.000 0.459 352 Q N 0.470 120.270 119.800 -0.000 0.000 2.050 352 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 352 Q C 1.954 177.911 176.000 -0.073 0.000 0.980 352 Q CA 1.443 57.183 55.803 -0.106 0.000 0.840 352 Q CB -0.810 27.767 28.738 -0.268 0.000 0.898 352 Q HN 0.666 nan 8.270 nan 0.000 0.424 353 Y N 1.271 121.603 120.300 0.052 0.000 2.242 353 Y HA -0.073 4.476 4.550 -0.002 0.000 0.291 353 Y C 2.371 178.292 175.900 0.035 0.000 1.137 353 Y CA 0.747 58.891 58.100 0.072 0.000 1.181 353 Y CB -0.252 38.289 38.460 0.134 0.000 0.989 353 Y HN -0.004 nan 8.280 nan 0.000 0.527 354 L N -0.240 121.076 121.223 0.155 0.000 2.093 354 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 354 L C 2.469 179.375 176.870 0.060 0.000 1.085 354 L CA 1.498 56.383 54.840 0.074 0.000 0.755 354 L CB -0.441 41.639 42.059 0.035 0.000 0.904 354 L HN 0.131 nan 8.230 nan 0.000 0.435 355 K N 0.595 121.026 120.400 0.050 0.000 2.057 355 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 355 K C 2.113 178.753 176.600 0.065 0.000 1.050 355 K CA 1.175 57.484 56.287 0.037 0.000 0.935 355 K CB 0.006 32.514 32.500 0.014 0.000 0.715 355 K HN 0.208 nan 8.250 nan 0.000 0.439 356 L N 0.646 121.923 121.223 0.090 0.000 2.156 356 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 356 L C 2.154 179.138 176.870 0.190 0.000 1.095 356 L CA 0.677 55.633 54.840 0.192 0.000 0.770 356 L CB -0.160 41.986 42.059 0.144 0.000 0.914 356 L HN 0.188 nan 8.230 nan 0.000 0.439 357 L N -0.695 120.608 121.223 0.132 0.000 2.240 357 L HA -0.111 4.228 4.340 -0.002 0.000 0.211 357 L C 2.800 179.668 176.870 -0.003 0.000 1.106 357 L CA 1.021 55.912 54.840 0.085 0.000 0.793 357 L CB -0.447 41.677 42.059 0.110 0.000 0.927 357 L HN 0.362 nan 8.230 nan 0.000 0.446 358 S N -0.590 115.112 115.700 0.003 0.000 2.399 358 S HA -0.189 4.280 4.470 -0.002 0.000 0.231 358 S C 2.144 176.698 174.600 -0.077 0.000 1.022 358 S CA 1.267 59.453 58.200 -0.023 0.000 0.983 358 S CB -0.571 62.626 63.200 -0.005 0.000 0.803 358 S HN 0.541 nan 8.310 nan 0.000 0.480 359 S N 1.108 116.736 115.700 -0.120 0.000 2.406 359 S HA -0.048 4.421 4.470 -0.002 0.000 0.228 359 S C 0.974 175.368 174.600 -0.343 0.000 1.020 359 S CA 0.721 58.790 58.200 -0.218 0.000 0.965 359 S CB -0.832 62.197 63.200 -0.285 0.000 0.798 359 S HN 0.590 nan 8.310 nan 0.000 0.488 360 Q N -0.221 119.312 119.800 -0.445 0.000 2.481 360 Q HA -0.209 4.130 4.340 -0.002 0.000 0.272 360 Q C 0.330 175.860 176.000 -0.782 0.000 1.157 360 Q CA 1.280 56.608 55.803 -0.792 0.000 0.935 360 Q CB -1.606 26.881 28.738 -0.418 0.000 1.338 360 Q HN 0.732 nan 8.270 nan 0.000 0.494 361 K N -0.877 119.056 120.400 -0.778 0.000 2.370 361 K HA 0.113 4.432 4.320 -0.002 0.000 0.194 361 K C -0.146 176.131 176.600 -0.540 0.000 1.070 361 K CA 0.415 56.291 56.287 -0.685 0.000 0.998 361 K CB 0.530 32.502 32.500 -0.879 0.000 0.911 361 K HN 0.079 nan 8.250 nan 0.000 0.533 362 Y N 1.687 121.929 120.300 -0.096 0.000 2.361 362 Y HA 0.298 4.847 4.550 -0.002 0.000 0.332 362 Y C 0.081 176.075 175.900 0.157 0.000 1.101 362 Y CA -1.644 56.465 58.100 0.015 0.000 1.137 362 Y CB 0.792 39.266 38.460 0.025 0.000 1.207 362 Y HN -0.109 nan 8.280 nan 0.000 0.463 363 Q N 3.182 123.200 119.800 0.363 0.000 2.331 363 Q HA 0.602 4.941 4.340 -0.002 0.000 0.257 363 Q C -1.539 174.783 176.000 0.537 0.000 0.957 363 Q CA -0.108 55.918 55.803 0.371 0.000 0.923 363 Q CB 0.367 29.224 28.738 0.198 0.000 1.212 363 Q HN 0.713 nan 8.270 nan 0.000 0.443 364 I N 4.497 125.377 120.570 0.517 0.000 2.509 364 I HA 0.472 4.641 4.170 -0.002 0.000 0.293 364 I C -1.182 175.186 176.117 0.418 0.000 1.020 364 I CA -1.234 60.366 61.300 0.499 0.000 1.088 364 I CB 1.874 40.133 38.000 0.431 0.000 1.267 364 I HN 0.565 nan 8.210 nan 0.000 0.430 365 L N 7.037 128.433 121.223 0.287 0.000 2.464 365 L HA 0.569 4.908 4.340 -0.002 0.000 0.266 365 L C -1.856 175.060 176.870 0.077 0.000 0.965 365 L CA -0.289 54.614 54.840 0.105 0.000 0.833 365 L CB 1.852 43.849 42.059 -0.104 0.000 1.296 365 L HN 0.408 nan 8.230 nan 0.000 0.405 366 L N 5.933 127.194 121.223 0.062 0.000 2.325 366 L HA 0.493 4.832 4.340 -0.002 0.000 0.281 366 L C -1.196 175.619 176.870 -0.091 0.000 1.004 366 L CA -0.593 54.262 54.840 0.026 0.000 0.823 366 L CB 1.373 43.525 42.059 0.155 0.000 1.236 366 L HN 0.793 nan 8.230 nan 0.000 0.415 367 Y N 1.606 121.806 120.300 -0.166 0.000 2.425 367 Y HA 0.653 5.202 4.550 -0.002 0.000 0.344 367 Y C -0.953 174.874 175.900 -0.123 0.000 0.969 367 Y CA -1.271 56.672 58.100 -0.261 0.000 1.052 367 Y CB 1.407 39.735 38.460 -0.221 0.000 1.215 367 Y HN 0.491 nan 8.280 nan 0.000 0.451 368 N N 1.140 119.789 118.700 -0.085 0.000 2.249 368 N HA 0.544 5.283 4.740 -0.002 0.000 0.296 368 N C -0.662 174.940 175.510 0.153 0.000 1.051 368 N CA -0.641 52.435 53.050 0.043 0.000 0.815 368 N CB 2.190 40.814 38.487 0.228 0.000 1.487 368 N HN 1.079 nan 8.380 nan 0.000 0.475 369 G N -0.009 108.881 108.800 0.150 0.000 2.364 369 G HA2 0.089 4.048 3.960 -0.002 0.000 0.267 369 G HA3 0.089 4.048 3.960 -0.002 0.000 0.267 369 G C 0.414 175.436 174.900 0.204 0.000 1.233 369 G CA -0.420 44.781 45.100 0.168 0.000 0.885 369 G HN 0.773 nan 8.290 nan 0.000 0.490 370 D N 0.508 121.020 120.400 0.186 0.000 2.371 370 D HA -0.147 4.492 4.640 -0.002 0.000 0.234 370 D C 1.648 178.188 176.300 0.400 0.000 1.049 370 D CA 0.683 54.817 54.000 0.224 0.000 0.907 370 D CB 0.106 40.815 40.800 -0.152 0.000 0.891 370 D HN 0.378 nan 8.370 nan 0.000 0.531 371 V N -3.206 116.900 119.914 0.320 0.000 3.253 371 V HA 0.268 4.387 4.120 -0.002 0.000 0.320 371 V C -0.061 176.106 176.094 0.122 0.000 1.442 371 V CA -0.644 61.859 62.300 0.338 0.000 1.097 371 V CB -0.361 31.687 31.823 0.374 0.000 1.008 371 V HN -0.073 nan 8.190 nan 0.000 0.463 372 D N 0.587 121.013 120.400 0.044 0.000 2.264 372 D HA 0.458 5.097 4.640 -0.002 0.000 0.249 372 D C 0.744 176.788 176.300 -0.426 0.000 1.070 372 D CA -0.162 53.786 54.000 -0.087 0.000 0.912 372 D CB 1.586 42.397 40.800 0.018 0.000 1.193 372 D HN 0.195 nan 8.370 nan 0.000 0.427 373 M N 2.176 121.534 119.600 -0.404 0.000 2.304 373 M HA 0.225 4.704 4.480 -0.002 0.000 0.281 373 M C 1.460 177.528 176.300 -0.387 0.000 1.014 373 M CA -0.217 54.738 55.300 -0.575 0.000 1.054 373 M CB 0.669 33.027 32.600 -0.405 0.000 1.551 373 M HN 0.469 nan 8.290 nan 0.000 0.548 374 A N -0.071 122.562 122.820 -0.311 0.000 1.929 374 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 374 A C 1.180 178.596 177.584 -0.280 0.000 1.176 374 A CA 0.865 52.711 52.037 -0.317 0.000 0.628 374 A CB -0.150 18.583 19.000 -0.445 0.000 0.816 374 A HN 0.563 nan 8.150 nan 0.000 0.444 375 C N 0.882 120.054 119.300 -0.214 0.000 3.471 375 C HA 0.276 4.735 4.460 -0.002 0.000 0.191 375 C C 0.078 174.974 174.990 -0.157 0.000 1.480 375 C CA -1.283 57.654 59.018 -0.135 0.000 1.281 375 C CB -1.733 26.013 27.740 0.009 0.000 1.898 375 C HN 0.766 nan 8.230 nan 0.000 0.533 376 N N 0.198 118.716 118.700 -0.303 0.000 2.292 376 N HA -0.028 4.711 4.740 -0.002 0.000 0.242 376 N C 0.799 176.190 175.510 -0.198 0.000 1.243 376 N CA 0.093 52.935 53.050 -0.346 0.000 0.851 376 N CB 0.309 38.383 38.487 -0.690 0.000 1.093 376 N HN 0.535 nan 8.380 nan 0.000 0.450 377 F N 0.963 120.917 119.950 0.008 0.000 2.250 377 F HA -0.132 4.394 4.527 -0.002 0.000 0.301 377 F C 2.084 177.906 175.800 0.036 0.000 1.077 377 F CA 0.990 59.100 58.000 0.184 0.000 1.348 377 F CB -0.392 38.799 39.000 0.319 0.000 1.040 377 F HN 0.583 nan 8.300 nan 0.000 0.509 378 M N 1.278 120.055 119.600 -1.373 0.000 2.099 378 M HA 0.070 4.548 4.480 -0.002 0.000 0.262 378 M C 2.458 178.074 176.300 -1.140 0.000 1.067 378 M CA 2.118 56.639 55.300 -1.298 0.000 1.124 378 M CB -0.895 30.924 32.600 -1.302 0.000 1.353 378 M HN 0.288 nan 8.290 nan 0.000 0.410 379 G N -0.123 108.132 108.800 -0.908 0.000 2.442 379 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 379 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 379 G C 1.135 175.858 174.900 -0.295 0.000 1.141 379 G CA 1.341 46.084 45.100 -0.596 0.000 0.763 379 G HN 0.468 nan 8.290 nan 0.000 0.554 380 D N -0.316 119.916 120.400 -0.281 0.000 2.289 380 D HA -0.006 4.632 4.640 -0.002 0.000 0.207 380 D C 2.192 178.247 176.300 -0.408 0.000 0.966 380 D CA 0.511 54.423 54.000 -0.146 0.000 0.868 380 D CB 0.135 40.974 40.800 0.064 0.000 0.943 380 D HN 0.512 nan 8.370 nan 0.000 0.514 381 E N -0.518 119.205 120.200 -0.796 0.000 2.158 381 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 381 E C 1.678 178.100 176.600 -0.297 0.000 0.982 381 E CA 0.508 56.246 56.400 -1.104 0.000 0.823 381 E CB 0.130 29.307 29.700 -0.871 0.000 0.766 381 E HN 0.155 nan 8.360 nan 0.000 0.468 382 W N 0.228 121.350 121.300 -0.297 0.000 2.355 382 W HA -0.153 4.508 4.660 0.001 0.000 0.309 382 W C 2.075 178.495 176.519 -0.164 0.000 1.206 382 W CA 0.553 57.788 57.345 -0.184 0.000 1.284 382 W CB -1.488 27.890 29.460 -0.137 0.000 1.145 382 W HN 0.166 nan 8.180 nan 0.000 0.502 383 F N 1.033 120.985 119.950 0.003 0.000 2.043 383 F HA -0.321 4.206 4.527 0.001 0.000 0.297 383 F C 2.210 177.910 175.800 -0.166 0.000 1.118 383 F CA 2.573 60.517 58.000 -0.093 0.000 1.202 383 F CB -0.900 38.013 39.000 -0.144 0.000 0.965 383 F HN -0.311 nan 8.300 nan 0.000 0.482 384 V N 0.433 120.226 119.914 -0.203 0.000 2.490 384 V HA -0.297 3.822 4.120 -0.002 0.000 0.250 384 V C 2.010 177.858 176.094 -0.410 0.000 1.061 384 V CA 2.153 64.259 62.300 -0.323 0.000 1.064 384 V CB -0.787 30.995 31.823 -0.069 0.000 0.670 384 V HN 0.356 nan 8.190 nan 0.000 0.461 385 D N 0.277 120.547 120.400 -0.217 0.000 2.183 385 D HA -0.095 4.543 4.640 -0.002 0.000 0.203 385 D C 2.387 178.553 176.300 -0.223 0.000 0.969 385 D CA 1.619 55.539 54.000 -0.133 0.000 0.842 385 D CB -0.195 40.617 40.800 0.019 0.000 0.957 385 D HN 0.601 nan 8.370 nan 0.000 0.484 386 S N 0.104 115.644 115.700 -0.267 0.000 2.507 386 S HA -0.036 4.433 4.470 -0.002 0.000 0.235 386 S C 1.977 176.381 174.600 -0.327 0.000 0.988 386 S CA 0.230 58.270 58.200 -0.268 0.000 0.944 386 S CB -0.461 62.591 63.200 -0.246 0.000 0.762 386 S HN 0.223 nan 8.310 nan 0.000 0.526 387 L N 0.959 121.916 121.223 -0.443 0.000 2.465 387 L HA 0.086 4.424 4.340 -0.002 0.000 0.224 387 L C 0.275 176.978 176.870 -0.279 0.000 1.145 387 L CA 0.056 54.660 54.840 -0.394 0.000 0.834 387 L CB -0.880 40.897 42.059 -0.469 0.000 0.944 387 L HN 0.302 nan 8.230 nan 0.000 0.451 388 N N 1.332 119.872 118.700 -0.266 0.000 2.688 388 N HA -0.161 4.578 4.740 -0.002 0.000 0.258 388 N C -0.207 175.231 175.510 -0.120 0.000 1.016 388 N CA 0.730 53.689 53.050 -0.151 0.000 0.747 388 N CB -0.629 37.801 38.487 -0.095 0.000 0.895 388 N HN 0.440 nan 8.380 nan 0.000 0.543 389 Q N 0.417 120.096 119.800 -0.202 0.000 2.180 389 Q HA 0.295 4.634 4.340 -0.002 0.000 0.241 389 Q C 0.693 176.800 176.000 0.179 0.000 0.970 389 Q CA -0.533 55.233 55.803 -0.062 0.000 0.919 389 Q CB 1.392 30.029 28.738 -0.168 0.000 1.222 389 Q HN 0.264 nan 8.270 nan 0.000 0.482 390 K N 1.263 121.776 120.400 0.189 0.000 2.379 390 K HA 0.133 4.451 4.320 -0.002 0.000 0.284 390 K C -0.237 176.537 176.600 0.290 0.000 1.044 390 K CA 0.041 56.446 56.287 0.197 0.000 0.974 390 K CB 0.402 32.972 32.500 0.117 0.000 0.962 390 K HN 0.473 nan 8.250 nan 0.000 0.474 391 M N 4.199 123.913 119.600 0.189 0.000 2.200 391 M HA 0.010 4.489 4.480 -0.002 0.000 0.355 391 M C 0.556 176.830 176.300 -0.043 0.000 1.283 391 M CA 0.111 55.389 55.300 -0.037 0.000 1.124 391 M CB 1.177 33.688 32.600 -0.148 0.000 1.625 391 M HN 0.690 nan 8.290 nan 0.000 0.463 392 E N 2.516 122.666 120.200 -0.083 0.000 2.340 392 E HA 0.258 4.607 4.350 -0.002 0.000 0.198 392 E C 0.271 176.834 176.600 -0.062 0.000 0.961 392 E CA 0.482 56.856 56.400 -0.044 0.000 0.905 392 E CB 0.618 30.309 29.700 -0.016 0.000 0.884 392 E HN 0.668 nan 8.360 nan 0.000 0.491 393 V N 1.546 121.391 119.914 -0.115 0.000 2.752 393 V HA 0.281 4.400 4.120 -0.002 0.000 0.302 393 V C -0.312 175.712 176.094 -0.116 0.000 1.133 393 V CA -1.131 61.121 62.300 -0.080 0.000 0.919 393 V CB 1.716 33.522 31.823 -0.028 0.000 1.026 393 V HN -0.087 nan 8.190 nan 0.000 0.429 394 Q N 4.210 123.972 119.800 -0.064 0.000 2.364 394 Q HA 0.369 4.708 4.340 -0.002 0.000 0.267 394 Q C 0.426 176.429 176.000 0.005 0.000 0.999 394 Q CA -0.326 55.449 55.803 -0.046 0.000 0.886 394 Q CB 0.780 29.511 28.738 -0.013 0.000 1.243 394 Q HN 0.813 nan 8.270 nan 0.000 0.415 395 R N 2.060 122.576 120.500 0.027 0.000 2.538 395 R HA -0.092 4.247 4.340 -0.002 0.000 0.273 395 R C -0.582 175.824 176.300 0.176 0.000 0.967 395 R CA 1.092 57.262 56.100 0.116 0.000 1.101 395 R CB 0.287 30.662 30.300 0.125 0.000 0.908 395 R HN 0.852 nan 8.270 nan 0.000 0.411 396 R N 3.148 123.807 120.500 0.264 0.000 2.728 396 R HA 0.513 4.851 4.340 -0.002 0.000 0.274 396 R C -3.003 173.466 176.300 0.282 0.000 1.030 396 R CA -1.787 54.473 56.100 0.267 0.000 0.876 396 R CB 1.531 31.919 30.300 0.148 0.000 1.259 396 R HN 0.344 nan 8.270 nan 0.000 0.468 397 P HA 0.257 nan 4.420 nan 0.000 0.282 397 P C -0.926 176.347 177.300 -0.046 0.000 1.259 397 P CA -0.490 62.375 63.100 -0.391 0.000 0.826 397 P CB 0.854 32.165 31.700 -0.648 0.000 1.064 398 W N 2.736 123.892 121.300 -0.240 0.000 2.761 398 W HA 0.629 5.288 4.660 -0.002 0.000 0.340 398 W C -2.070 174.386 176.519 -0.106 0.000 1.072 398 W CA -1.244 56.040 57.345 -0.102 0.000 1.215 398 W CB 0.407 29.853 29.460 -0.023 0.000 1.420 398 W HN 0.134 nan 8.180 nan 0.000 0.519 399 L N 2.488 123.723 121.223 0.019 0.000 2.322 399 L HA 0.810 5.149 4.340 -0.002 0.000 0.269 399 L C -0.537 176.275 176.870 -0.097 0.000 1.012 399 L CA -1.450 53.309 54.840 -0.135 0.000 0.815 399 L CB 1.621 43.644 42.059 -0.060 0.000 1.295 399 L HN 0.195 nan 8.230 nan 0.000 0.438 400 V N 1.232 121.040 119.914 -0.178 0.000 2.612 400 V HA 0.227 4.346 4.120 -0.002 0.000 0.301 400 V C -0.410 175.537 176.094 -0.245 0.000 1.059 400 V CA -0.814 61.346 62.300 -0.233 0.000 0.886 400 V CB 2.057 33.624 31.823 -0.426 0.000 1.007 400 V HN 0.645 nan 8.190 nan 0.000 0.426 401 K N 4.181 124.460 120.400 -0.203 0.000 2.316 401 K HA 0.419 4.738 4.320 -0.002 0.000 0.289 401 K C -1.256 175.211 176.600 -0.221 0.000 1.070 401 K CA -0.227 55.989 56.287 -0.118 0.000 0.928 401 K CB 0.357 32.821 32.500 -0.061 0.000 1.039 401 K HN 0.582 nan 8.250 nan 0.000 0.480 402 Y N 1.190 121.475 120.300 -0.026 0.000 2.335 402 Y HA 0.224 4.773 4.550 -0.002 0.000 0.323 402 Y C 1.348 177.246 175.900 -0.004 0.000 1.224 402 Y CA -0.248 57.841 58.100 -0.018 0.000 1.241 402 Y CB 1.484 39.920 38.460 -0.040 0.000 1.235 402 Y HN 0.808 nan 8.280 nan 0.000 0.492 403 G N 3.079 111.975 108.800 0.159 0.000 2.554 403 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.302 403 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.302 403 G C 0.017 174.965 174.900 0.081 0.000 0.537 403 G CA 0.279 45.438 45.100 0.099 0.000 1.710 403 G HN 0.865 nan 8.290 nan 0.000 0.372 404 D N 0.383 120.820 120.400 0.061 0.000 2.827 404 D HA -0.161 4.478 4.640 -0.002 0.000 0.217 404 D C 1.035 177.360 176.300 0.041 0.000 1.233 404 D CA 1.453 55.480 54.000 0.045 0.000 0.618 404 D CB -0.535 40.281 40.800 0.026 0.000 0.984 404 D HN 0.459 nan 8.370 nan 0.000 0.399 405 S N -0.497 115.239 115.700 0.060 0.000 2.588 405 S HA 0.442 4.911 4.470 -0.002 0.000 0.245 405 S C 1.041 175.668 174.600 0.045 0.000 1.021 405 S CA -0.076 58.147 58.200 0.039 0.000 1.006 405 S CB 1.324 64.543 63.200 0.031 0.000 0.830 405 S HN 0.781 nan 8.310 nan 0.000 0.468 406 G N 1.997 110.826 108.800 0.048 0.000 2.888 406 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.441 406 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.441 406 G C -0.720 174.216 174.900 0.060 0.000 1.461 406 G CA -0.774 44.349 45.100 0.037 0.000 0.897 406 G HN 0.407 nan 8.290 nan 0.000 0.547 407 E N 0.597 120.813 120.200 0.028 0.000 2.373 407 E HA 0.338 4.687 4.350 -0.002 0.000 0.267 407 E C 0.166 176.780 176.600 0.023 0.000 1.032 407 E CA 0.029 56.440 56.400 0.019 0.000 0.889 407 E CB 0.665 30.358 29.700 -0.011 0.000 0.984 407 E HN 0.401 nan 8.360 nan 0.000 0.425 408 Q N 1.308 121.129 119.800 0.035 0.000 2.421 408 Q HA 0.397 4.735 4.340 -0.002 0.000 0.280 408 Q C -0.337 175.593 176.000 -0.117 0.000 1.085 408 Q CA -0.843 54.952 55.803 -0.014 0.000 0.807 408 Q CB 2.091 30.850 28.738 0.035 0.000 1.405 408 Q HN 0.529 nan 8.270 nan 0.000 0.419 409 I N 1.673 122.130 120.570 -0.188 0.000 2.587 409 I HA -0.024 4.145 4.170 -0.002 0.000 0.284 409 I C 0.979 176.829 176.117 -0.446 0.000 1.134 409 I CA 0.308 61.404 61.300 -0.340 0.000 1.410 409 I CB 0.865 38.664 38.000 -0.336 0.000 1.392 409 I HN 0.752 nan 8.210 nan 0.000 0.545 410 A N 5.189 127.539 122.820 -0.784 0.000 2.147 410 A HA 0.550 4.869 4.320 -0.002 0.000 0.211 410 A C 0.958 178.010 177.584 -0.886 0.000 1.160 410 A CA 0.761 52.217 52.037 -0.969 0.000 0.781 410 A CB 0.066 18.056 19.000 -1.684 0.000 0.842 410 A HN 0.901 nan 8.150 nan 0.000 0.475 411 G N -2.004 106.256 108.800 -0.900 0.000 2.344 411 G HA2 0.408 4.367 3.960 -0.002 0.000 0.282 411 G HA3 0.408 4.367 3.960 -0.002 0.000 0.282 411 G C -1.497 173.182 174.900 -0.368 0.000 1.281 411 G CA -0.804 44.102 45.100 -0.324 0.000 0.877 411 G HN 0.152 nan 8.290 nan 0.000 0.494 412 F N -0.632 119.461 119.950 0.239 0.000 2.546 412 F HA 0.764 5.290 4.527 -0.002 0.000 0.320 412 F C 0.210 176.157 175.800 0.246 0.000 1.076 412 F CA -0.859 57.289 58.000 0.247 0.000 0.928 412 F CB 2.469 41.556 39.000 0.145 0.000 1.189 412 F HN 0.424 nan 8.300 nan 0.000 0.465 413 V N 3.253 123.372 119.914 0.343 0.000 2.638 413 V HA 0.549 4.668 4.120 -0.002 0.000 0.306 413 V C -1.327 174.865 176.094 0.163 0.000 1.052 413 V CA -0.656 61.730 62.300 0.142 0.000 0.885 413 V CB 1.895 33.701 31.823 -0.030 0.000 0.999 413 V HN 0.739 nan 8.190 nan 0.000 0.424 414 K N 5.345 125.845 120.400 0.166 0.000 2.307 414 K HA 0.596 4.914 4.320 -0.002 0.000 0.263 414 K C -0.976 175.638 176.600 0.024 0.000 0.973 414 K CA -0.454 55.886 56.287 0.088 0.000 0.846 414 K CB 2.040 34.664 32.500 0.207 0.000 1.100 414 K HN 0.735 nan 8.250 nan 0.000 0.438 415 E N 2.498 122.626 120.200 -0.120 0.000 2.199 415 E HA 0.426 4.774 4.350 -0.002 0.000 0.269 415 E C -0.958 175.508 176.600 -0.222 0.000 0.899 415 E CA -0.593 55.787 56.400 -0.034 0.000 0.772 415 E CB 1.332 31.053 29.700 0.035 0.000 1.155 415 E HN 0.252 nan 8.360 nan 0.000 0.408 416 F N -0.026 119.962 119.950 0.063 0.000 2.740 416 F HA 0.315 4.839 4.527 -0.004 0.000 0.357 416 F C 0.394 176.204 175.800 0.017 0.000 1.141 416 F CA -1.107 56.917 58.000 0.041 0.000 1.044 416 F CB 1.172 40.201 39.000 0.048 0.000 1.430 416 F HN 0.276 nan 8.300 nan 0.000 0.518 417 S N -1.009 114.819 115.700 0.213 0.000 2.481 417 S HA 0.296 4.765 4.470 -0.002 0.000 0.276 417 S C -0.479 174.151 174.600 0.049 0.000 1.247 417 S CA -0.092 58.111 58.200 0.004 0.000 1.053 417 S CB -0.374 62.817 63.200 -0.016 0.000 0.925 417 S HN 0.859 nan 8.310 nan 0.000 0.491 418 H N -0.441 118.722 119.070 0.155 0.000 3.882 418 H HA -0.162 4.392 4.556 -0.003 0.000 0.165 418 H C -0.294 175.163 175.328 0.214 0.000 0.896 418 H CA 1.352 57.498 56.048 0.163 0.000 1.243 418 H CB -1.438 28.398 29.762 0.122 0.000 0.958 418 H HN 0.768 nan 8.280 nan 0.000 0.400 419 I N -0.022 120.724 120.570 0.293 0.000 2.656 419 I HA 0.680 4.849 4.170 -0.002 0.000 0.292 419 I C -1.288 175.029 176.117 0.334 0.000 1.144 419 I CA -0.569 60.903 61.300 0.286 0.000 1.038 419 I CB 1.589 39.700 38.000 0.186 0.000 1.244 419 I HN 0.174 nan 8.210 nan 0.000 0.420 420 A N 6.202 129.189 122.820 0.278 0.000 2.414 420 A HA 0.738 5.057 4.320 -0.002 0.000 0.306 420 A C -1.824 175.869 177.584 0.182 0.000 1.054 420 A CA -0.404 51.767 52.037 0.224 0.000 0.724 420 A CB 1.295 20.350 19.000 0.091 0.000 1.267 420 A HN 0.624 nan 8.150 nan 0.000 0.418 421 F N 2.176 122.186 119.950 0.099 0.000 2.469 421 F HA 0.798 5.324 4.527 -0.001 0.000 0.332 421 F C -0.902 174.911 175.800 0.021 0.000 1.103 421 F CA -1.125 56.923 58.000 0.081 0.000 0.979 421 F CB 1.464 40.563 39.000 0.165 0.000 1.137 421 F HN 0.637 nan 8.300 nan 0.000 0.463 422 L N 5.098 125.710 121.223 -1.018 0.000 2.472 422 L HA 0.651 4.990 4.340 -0.002 0.000 0.260 422 L C -1.141 175.370 176.870 -0.598 0.000 0.963 422 L CA -0.350 54.102 54.840 -0.646 0.000 0.829 422 L CB 2.429 44.101 42.059 -0.645 0.000 1.348 422 L HN 0.825 nan 8.230 nan 0.000 0.408 423 T N 1.163 115.649 114.554 -0.113 0.000 2.918 423 T HA 0.727 5.076 4.350 -0.002 0.000 0.286 423 T C -0.544 174.329 174.700 0.288 0.000 1.026 423 T CA -0.595 61.548 62.100 0.072 0.000 1.031 423 T CB 1.670 70.609 68.868 0.119 0.000 1.046 423 T HN 0.327 nan 8.240 nan 0.000 0.479 424 I N 1.928 122.636 120.570 0.229 0.000 2.390 424 I HA 0.364 4.533 4.170 -0.002 0.000 0.283 424 I C 0.293 176.479 176.117 0.115 0.000 1.016 424 I CA -0.612 60.828 61.300 0.233 0.000 1.151 424 I CB 1.529 39.693 38.000 0.274 0.000 1.293 424 I HN 0.670 nan 8.210 nan 0.000 0.458 425 K N 4.892 125.312 120.400 0.033 0.000 2.412 425 K HA 0.373 4.692 4.320 -0.002 0.000 0.284 425 K C 1.186 177.799 176.600 0.022 0.000 1.046 425 K CA 1.028 57.323 56.287 0.013 0.000 0.999 425 K CB 0.173 32.645 32.500 -0.046 0.000 0.941 425 K HN 0.901 nan 8.250 nan 0.000 0.474 426 G N 1.985 110.826 108.800 0.069 0.000 2.175 426 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.244 426 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.244 426 G C -0.041 174.926 174.900 0.112 0.000 0.982 426 G CA 0.066 45.215 45.100 0.082 0.000 0.641 426 G HN 0.876 nan 8.290 nan 0.000 0.527 427 A N 0.047 122.939 122.820 0.120 0.000 2.303 427 A HA 0.902 5.220 4.320 -0.002 0.000 0.317 427 A C 0.975 178.642 177.584 0.139 0.000 1.149 427 A CA 0.848 52.960 52.037 0.124 0.000 0.822 427 A CB 1.127 20.206 19.000 0.132 0.000 1.131 427 A HN 1.564 nan 8.150 nan 0.000 0.493 428 G N -0.869 108.002 108.800 0.120 0.000 2.695 428 G HA2 0.338 4.297 3.960 -0.002 0.000 0.213 428 G HA3 0.338 4.297 3.960 -0.002 0.000 0.213 428 G C 0.733 175.687 174.900 0.089 0.000 1.406 428 G CA 0.210 45.379 45.100 0.115 0.000 1.049 428 G HN 0.857 nan 8.290 nan 0.000 0.573 429 H N -0.419 118.584 119.070 -0.112 0.000 2.387 429 H HA 0.072 4.627 4.556 -0.002 0.000 0.299 429 H C 1.542 176.736 175.328 -0.222 0.000 1.099 429 H CA 1.332 57.207 56.048 -0.288 0.000 1.315 429 H CB -0.077 29.216 29.762 -0.782 0.000 1.380 429 H HN 0.107 nan 8.280 nan 0.000 0.513 430 M N 0.401 119.936 119.600 -0.109 0.000 3.266 430 M HA 0.093 4.571 4.480 -0.002 0.000 0.260 430 M C 1.016 177.306 176.300 -0.016 0.000 1.319 430 M CA -0.399 54.844 55.300 -0.094 0.000 1.412 430 M CB 1.379 33.937 32.600 -0.070 0.000 1.113 430 M HN -0.047 nan 8.290 nan 0.000 0.588 431 V N 2.320 122.261 119.914 0.045 0.000 2.278 431 V HA -0.224 3.895 4.120 -0.002 0.000 0.251 431 V C -0.588 175.557 176.094 0.085 0.000 1.062 431 V CA 2.195 64.571 62.300 0.127 0.000 1.038 431 V CB -1.437 30.562 31.823 0.293 0.000 0.646 431 V HN 0.542 nan 8.190 nan 0.000 0.447 432 P HA -0.087 nan 4.420 nan 0.000 0.218 432 P C 1.756 179.016 177.300 -0.068 0.000 1.149 432 P CA 1.499 64.565 63.100 -0.058 0.000 0.817 432 P CB -0.150 31.348 31.700 -0.337 0.000 0.785 433 T N -0.977 113.528 114.554 -0.082 0.000 2.857 433 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 433 T C 1.188 175.885 174.700 -0.005 0.000 1.048 433 T CA 1.385 63.453 62.100 -0.052 0.000 1.139 433 T CB -0.638 68.202 68.868 -0.047 0.000 0.874 433 T HN 0.154 nan 8.240 nan 0.000 0.455 434 D N 0.760 121.171 120.400 0.018 0.000 2.201 434 D HA 0.041 4.680 4.640 -0.002 0.000 0.209 434 D C 0.771 177.088 176.300 0.029 0.000 0.961 434 D CA 0.852 54.872 54.000 0.035 0.000 0.861 434 D CB 0.223 41.060 40.800 0.060 0.000 0.997 434 D HN 0.201 nan 8.370 nan 0.000 0.486 435 K N 0.924 121.349 120.400 0.041 0.000 2.762 435 K HA 0.266 4.585 4.320 -0.002 0.000 0.180 435 K C -2.116 174.499 176.600 0.024 0.000 1.067 435 K CA -1.584 54.729 56.287 0.043 0.000 0.973 435 K CB 2.250 34.803 32.500 0.090 0.000 1.290 435 K HN -0.126 nan 8.250 nan 0.000 0.604 436 P HA -0.198 nan 4.420 nan 0.000 0.214 436 P C 1.462 178.600 177.300 -0.271 0.000 1.163 436 P CA 0.617 63.634 63.100 -0.139 0.000 0.889 436 P CB 0.326 31.892 31.700 -0.223 0.000 0.790 437 L N -0.329 120.522 121.223 -0.620 0.000 2.017 437 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 437 L C 2.170 179.038 176.870 -0.003 0.000 1.073 437 L CA 2.185 56.761 54.840 -0.441 0.000 0.745 437 L CB -1.721 40.068 42.059 -0.450 0.000 0.894 437 L HN -0.115 nan 8.230 nan 0.000 0.432 438 A N -0.402 122.443 122.820 0.043 0.000 1.898 438 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 438 A C 2.463 180.245 177.584 0.330 0.000 1.181 438 A CA 1.700 53.854 52.037 0.196 0.000 0.620 438 A CB -1.161 17.931 19.000 0.154 0.000 0.819 438 A HN 0.594 nan 8.150 nan 0.000 0.442 439 A N -1.199 121.783 122.820 0.270 0.000 1.908 439 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 439 A C 2.058 179.822 177.584 0.301 0.000 1.181 439 A CA 1.666 53.883 52.037 0.300 0.000 0.627 439 A CB -0.695 18.523 19.000 0.362 0.000 0.818 439 A HN 0.677 nan 8.150 nan 0.000 0.445 440 F N 1.183 121.282 119.950 0.248 0.000 2.163 440 F HA -0.108 4.419 4.527 -0.001 0.000 0.297 440 F C 2.482 178.313 175.800 0.050 0.000 1.094 440 F CA 2.153 60.249 58.000 0.160 0.000 1.290 440 F CB -0.453 38.706 39.000 0.264 0.000 1.017 440 F HN 0.207 nan 8.300 nan 0.000 0.483 441 T N 1.350 116.027 114.554 0.205 0.000 2.746 441 T HA -0.261 4.088 4.350 -0.002 0.000 0.267 441 T C 2.100 176.763 174.700 -0.062 0.000 1.039 441 T CA 1.708 63.874 62.100 0.111 0.000 1.142 441 T CB -0.404 68.604 68.868 0.235 0.000 0.866 441 T HN 0.381 nan 8.240 nan 0.000 0.444 442 M N 0.226 119.795 119.600 -0.052 0.000 2.117 442 M HA -0.062 4.417 4.480 -0.002 0.000 0.262 442 M C 2.086 178.217 176.300 -0.282 0.000 1.065 442 M CA 1.682 56.833 55.300 -0.249 0.000 1.114 442 M CB -0.327 32.053 32.600 -0.367 0.000 1.361 442 M HN 0.253 nan 8.290 nan 0.000 0.408 443 F N 0.575 120.129 119.950 -0.661 0.000 2.095 443 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 443 F C 2.693 178.049 175.800 -0.739 0.000 1.104 443 F CA 2.045 59.468 58.000 -0.963 0.000 1.232 443 F CB -0.960 36.959 39.000 -1.802 0.000 0.987 443 F HN 0.240 nan 8.300 nan 0.000 0.475 444 S N 0.127 115.308 115.700 -0.866 0.000 2.370 444 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 444 S C 2.201 176.462 174.600 -0.566 0.000 1.033 444 S CA 1.581 59.303 58.200 -0.797 0.000 1.011 444 S CB -0.319 62.499 63.200 -0.635 0.000 0.852 444 S HN 0.505 nan 8.310 nan 0.000 0.457 445 R N -0.772 119.462 120.500 -0.443 0.000 2.148 445 R HA 0.012 4.351 4.340 -0.002 0.000 0.223 445 R C 2.044 178.037 176.300 -0.513 0.000 1.088 445 R CA 1.314 57.136 56.100 -0.464 0.000 0.985 445 R CB -0.443 29.549 30.300 -0.513 0.000 0.880 445 R HN 0.535 nan 8.270 nan 0.000 0.451 446 F N 1.694 121.307 119.950 -0.562 0.000 2.039 446 F HA -0.131 4.395 4.527 -0.003 0.000 0.294 446 F C 1.881 177.374 175.800 -0.511 0.000 1.130 446 F CA 1.374 59.128 58.000 -0.410 0.000 1.189 446 F CB -0.484 38.333 39.000 -0.305 0.000 0.983 446 F HN -0.159 nan 8.300 nan 0.000 0.471 447 L N 0.577 121.247 121.223 -0.921 0.000 2.013 447 L HA -0.307 4.032 4.340 -0.002 0.000 0.212 447 L C 1.842 178.327 176.870 -0.642 0.000 1.073 447 L CA 1.793 55.971 54.840 -1.104 0.000 0.753 447 L CB -0.929 40.470 42.059 -1.100 0.000 0.890 447 L HN 0.293 nan 8.230 nan 0.000 0.432 448 N N 0.515 118.907 118.700 -0.514 0.000 2.461 448 N HA -0.056 4.683 4.740 -0.002 0.000 0.188 448 N C 0.108 175.443 175.510 -0.291 0.000 1.134 448 N CA 0.240 53.085 53.050 -0.341 0.000 0.878 448 N CB 0.160 38.466 38.487 -0.302 0.000 0.972 448 N HN 0.288 nan 8.380 nan 0.000 0.456 449 K N 0.472 120.667 120.400 -0.341 0.000 3.071 449 K HA -0.224 4.095 4.320 -0.002 0.000 0.265 449 K C -0.555 175.888 176.600 -0.262 0.000 1.060 449 K CA 0.621 56.748 56.287 -0.266 0.000 0.767 449 K CB -1.645 30.755 32.500 -0.167 0.000 1.241 449 K HN 0.468 nan 8.250 nan 0.000 0.486 450 Q N 0.743 120.336 119.800 -0.344 0.000 2.222 450 Q HA 0.334 4.673 4.340 -0.002 0.000 0.252 450 Q C -2.156 173.583 176.000 -0.434 0.000 0.926 450 Q CA -2.172 53.444 55.803 -0.312 0.000 0.899 450 Q CB 1.054 29.625 28.738 -0.279 0.000 1.250 450 Q HN 0.024 nan 8.270 nan 0.000 0.441 451 P HA -0.041 nan 4.420 nan 0.000 0.271 451 P C -1.095 176.014 177.300 -0.319 0.000 1.216 451 P CA 0.187 63.128 63.100 -0.266 0.000 0.776 451 P CB 0.468 32.110 31.700 -0.096 0.000 0.881 452 Y N 0.000 120.231 120.300 -0.115 0.000 2.660 452 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 452 Y CA 0.000 57.993 58.100 -0.178 0.000 1.940 452 Y CB 0.000 38.212 38.460 -0.414 0.000 1.050 452 Y HN 0.000 nan 8.280 nan 0.000 0.758