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 3bpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSEXXXGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 0.755 121.337 120.570 0.019 0.000 2.328 2 I HA 0.340 4.523 4.170 0.021 0.000 0.287 2 I C -0.261 175.860 176.117 0.007 0.000 1.012 2 I CA -1.086 60.219 61.300 0.008 0.000 1.195 2 I CB 1.697 39.699 38.000 0.004 0.000 1.350 2 I HN 0.100 nan 8.210 nan 0.000 0.464 3 V N 7.259 127.179 119.914 0.010 0.000 2.406 3 V HA 0.338 4.470 4.120 0.021 0.000 0.272 3 V C 0.379 176.485 176.094 0.021 0.000 1.043 3 V CA -0.354 61.958 62.300 0.020 0.000 0.915 3 V CB 1.254 33.092 31.823 0.023 0.000 0.988 3 V HN 0.575 nan 8.190 nan 0.000 0.466 4 M N 4.088 123.705 119.600 0.027 0.000 2.205 4 M HA 0.504 4.997 4.480 0.021 0.000 0.344 4 M C -0.262 176.073 176.300 0.057 0.000 1.085 4 M CA -0.033 55.284 55.300 0.029 0.000 1.001 4 M CB 1.299 33.902 32.600 0.005 0.000 1.626 4 M HN 0.540 nan 8.290 nan 0.000 0.442 5 S N 2.789 118.528 115.700 0.064 0.000 2.521 5 S HA 0.645 5.128 4.470 0.021 0.000 0.295 5 S C -0.602 174.057 174.600 0.099 0.000 1.098 5 S CA -0.841 57.407 58.200 0.079 0.000 0.999 5 S CB 2.502 65.742 63.200 0.068 0.000 1.034 5 S HN 0.586 nan 8.310 nan 0.000 0.483 6 Q N 0.938 120.806 119.800 0.112 0.000 2.399 6 Q HA 0.780 5.133 4.340 0.021 0.000 0.276 6 Q C -1.031 175.044 176.000 0.124 0.000 1.098 6 Q CA -0.720 55.169 55.803 0.144 0.000 0.827 6 Q CB 2.274 31.113 28.738 0.168 0.000 1.386 6 Q HN 0.598 nan 8.270 nan 0.000 0.443 7 S N 1.082 116.865 115.700 0.137 0.000 2.533 7 S HA 0.605 5.088 4.470 0.021 0.000 0.271 7 S C -2.755 171.906 174.600 0.102 0.000 1.143 7 S CA -1.285 56.977 58.200 0.102 0.000 0.891 7 S CB 1.490 64.741 63.200 0.084 0.000 1.105 7 S HN 0.344 nan 8.310 nan 0.000 0.468 8 P HA 0.341 nan 4.420 nan 0.000 0.275 8 P C 0.424 177.764 177.300 0.066 0.000 1.266 8 P CA -0.332 62.804 63.100 0.060 0.000 0.793 8 P CB 0.465 32.192 31.700 0.045 0.000 1.074 9 S N -0.900 114.832 115.700 0.055 0.000 2.368 9 S HA -0.014 4.468 4.470 0.021 0.000 0.224 9 S C 0.974 175.604 174.600 0.050 0.000 1.029 9 S CA 1.281 59.512 58.200 0.052 0.000 0.988 9 S CB -0.406 62.819 63.200 0.042 0.000 0.838 9 S HN 0.790 nan 8.310 nan 0.000 0.462 10 S N -0.120 115.609 115.700 0.049 0.000 2.565 10 S HA 0.739 5.221 4.470 0.021 0.000 0.269 10 S C -1.147 173.483 174.600 0.051 0.000 1.153 10 S CA -1.193 57.039 58.200 0.054 0.000 0.835 10 S CB 1.723 64.953 63.200 0.050 0.000 1.122 10 S HN 0.490 nan 8.310 nan 0.000 0.462 11 L N -1.743 119.515 121.223 0.058 0.000 2.775 11 L HA 1.032 5.384 4.340 0.021 0.000 0.263 11 L C -1.348 175.562 176.870 0.066 0.000 1.017 11 L CA -1.271 53.599 54.840 0.051 0.000 0.891 11 L CB 1.227 43.306 42.059 0.033 0.000 1.482 11 L HN 1.146 nan 8.230 nan 0.000 0.410 12 A N 1.301 124.162 122.820 0.068 0.000 2.355 12 A HA 0.869 5.201 4.320 0.021 0.000 0.317 12 A C -1.302 176.314 177.584 0.053 0.000 1.094 12 A CA -0.638 51.450 52.037 0.085 0.000 0.764 12 A CB 2.073 21.157 19.000 0.140 0.000 1.230 12 A HN 1.038 nan 8.150 nan 0.000 0.448 13 V N 1.867 121.802 119.914 0.034 0.000 2.789 13 V HA 0.630 4.762 4.120 0.021 0.000 0.311 13 V C 0.002 176.088 176.094 -0.013 0.000 1.073 13 V CA -0.379 61.923 62.300 0.002 0.000 0.921 13 V CB 2.385 34.194 31.823 -0.024 0.000 1.009 13 V HN 0.999 nan 8.190 nan 0.000 0.426 14 S N 4.263 119.949 115.700 -0.023 0.000 2.565 14 S HA 0.609 5.092 4.470 0.021 0.000 0.276 14 S C 0.422 174.991 174.600 -0.052 0.000 1.326 14 S CA 0.144 58.318 58.200 -0.044 0.000 1.045 14 S CB 1.280 64.457 63.200 -0.037 0.000 0.918 14 S HN 1.440 nan 8.310 nan 0.000 0.505 15 A N 1.887 124.670 122.820 -0.062 0.000 2.587 15 A HA 0.423 4.755 4.320 0.021 0.000 0.235 15 A C 1.575 179.125 177.584 -0.056 0.000 1.044 15 A CA 0.503 52.504 52.037 -0.059 0.000 0.754 15 A CB -1.028 17.937 19.000 -0.059 0.000 0.968 15 A HN 1.848 nan 8.150 nan 0.000 0.509 16 G N 1.211 109.974 108.800 -0.062 0.000 2.195 16 G HA2 -0.180 3.793 3.960 0.021 0.000 0.246 16 G HA3 -0.180 3.793 3.960 0.021 0.000 0.246 16 G C 0.102 174.963 174.900 -0.064 0.000 0.984 16 G CA 0.650 45.714 45.100 -0.060 0.000 0.633 16 G HN 0.869 nan 8.290 nan 0.000 0.525 17 E N 0.240 120.400 120.200 -0.066 0.000 2.292 17 E HA 0.640 5.003 4.350 0.021 0.000 0.258 17 E C 0.395 176.941 176.600 -0.090 0.000 1.115 17 E CA -0.812 55.548 56.400 -0.066 0.000 0.929 17 E CB 0.620 30.289 29.700 -0.052 0.000 1.161 17 E HN 0.323 nan 8.360 nan 0.000 0.453 18 K N 0.507 120.854 120.400 -0.087 0.000 2.143 18 K HA 0.433 4.765 4.320 0.021 0.000 0.272 18 K C -1.148 175.386 176.600 -0.111 0.000 1.001 18 K CA -0.475 55.746 56.287 -0.110 0.000 0.915 18 K CB 0.819 33.263 32.500 -0.093 0.000 1.047 18 K HN 0.193 nan 8.250 nan 0.000 0.458 19 V N 2.844 122.667 119.914 -0.150 0.000 2.540 19 V HA 0.337 4.470 4.120 0.021 0.000 0.302 19 V C -0.629 175.364 176.094 -0.168 0.000 1.035 19 V CA -0.718 61.491 62.300 -0.152 0.000 0.873 19 V CB 1.994 33.699 31.823 -0.198 0.000 0.992 19 V HN 0.864 nan 8.190 nan 0.000 0.428 20 T N 6.690 121.168 114.554 -0.126 0.000 2.848 20 T HA 0.767 5.130 4.350 0.021 0.000 0.285 20 T C -0.459 174.186 174.700 -0.092 0.000 0.995 20 T CA -0.478 61.552 62.100 -0.117 0.000 0.970 20 T CB 1.312 70.137 68.868 -0.071 0.000 0.976 20 T HN 0.761 nan 8.240 nan 0.000 0.441 21 M N 0.396 119.932 119.600 -0.107 0.000 2.531 21 M HA 0.831 5.324 4.480 0.021 0.000 0.286 21 M C -1.265 175.097 176.300 0.103 0.000 1.232 21 M CA -0.815 54.475 55.300 -0.016 0.000 0.877 21 M CB 2.351 34.930 32.600 -0.036 0.000 1.726 21 M HN 0.335 nan 8.290 nan 0.000 0.463 22 S N 0.915 116.748 115.700 0.221 0.000 2.566 22 S HA 0.798 5.280 4.470 0.021 0.000 0.298 22 S C -1.472 173.364 174.600 0.394 0.000 1.083 22 S CA -0.743 57.635 58.200 0.297 0.000 0.978 22 S CB 1.987 65.288 63.200 0.168 0.000 1.073 22 S HN 0.867 nan 8.310 nan 0.000 0.491 23 c N 2.910 121.750 118.600 0.399 0.000 2.551 23 c HA 0.703 5.286 4.570 0.021 0.000 0.332 23 c C -0.837 173.404 174.090 0.252 0.000 1.139 23 c CA -0.632 55.853 56.329 0.260 0.000 1.328 23 c CB 0.279 42.816 42.510 0.045 0.000 1.903 23 c HN 1.004 nan 8.230 nan 0.000 0.459 24 K N 3.699 124.199 120.400 0.166 0.000 2.259 24 K HA 0.760 5.093 4.320 0.021 0.000 0.249 24 K C -0.368 176.303 176.600 0.118 0.000 0.942 24 K CA -0.058 56.318 56.287 0.147 0.000 0.816 24 K CB 1.751 34.306 32.500 0.091 0.000 1.155 24 K HN 0.882 nan 8.250 nan 0.000 0.428 25 S N 0.808 116.584 115.700 0.126 0.000 2.503 25 S HA 0.136 4.618 4.470 0.021 0.000 0.301 25 S C 0.861 175.481 174.600 0.033 0.000 1.087 25 S CA -0.533 57.707 58.200 0.066 0.000 1.042 25 S CB 1.628 64.867 63.200 0.064 0.000 1.043 25 S HN 0.690 nan 8.310 nan 0.000 0.489 26 S N 0.898 116.605 115.700 0.011 0.000 2.442 26 S HA -0.087 4.396 4.470 0.021 0.000 0.236 26 S C 0.635 175.221 174.600 -0.023 0.000 1.007 26 S CA 0.700 58.900 58.200 -0.001 0.000 0.965 26 S CB -0.809 62.391 63.200 0.001 0.000 0.773 26 S HN 0.987 nan 8.310 nan 0.000 0.504 27 Q N -0.046 119.724 119.800 -0.050 0.000 2.495 27 Q HA 0.618 4.971 4.340 0.021 0.000 0.287 27 Q C -0.858 175.056 176.000 -0.144 0.000 1.078 27 Q CA -0.903 54.843 55.803 -0.095 0.000 0.793 27 Q CB 1.291 29.961 28.738 -0.115 0.000 1.459 27 Q HN 0.007 nan 8.270 nan 0.000 0.422 28 S N 0.933 116.531 115.700 -0.169 0.000 2.546 28 S HA 0.148 4.631 4.470 0.021 0.000 0.290 28 S C 0.246 174.598 174.600 -0.413 0.000 1.290 28 S CA -0.105 57.986 58.200 -0.181 0.000 1.069 28 S CB -0.195 62.921 63.200 -0.140 0.000 0.846 28 S HN 0.490 nan 8.310 nan 0.000 0.495 29 L N 3.845 124.958 121.223 -0.184 0.000 2.812 29 L HA 0.459 4.812 4.340 0.021 0.000 0.172 29 L C 0.857 177.731 176.870 0.006 0.000 1.892 29 L CA -1.295 53.427 54.840 -0.196 0.000 2.525 29 L CB -0.355 41.717 42.059 0.022 0.000 2.930 29 L HN 0.590 nan 8.230 nan 0.000 0.625 30 K N 0.856 121.222 120.400 -0.056 0.000 2.510 30 K HA -0.233 4.100 4.320 0.021 0.000 0.255 30 K C -0.592 176.083 176.600 0.125 0.000 1.060 30 K CA 0.754 57.040 56.287 -0.002 0.000 1.094 30 K CB -0.407 31.975 32.500 -0.198 0.000 0.730 30 K HN 0.396 nan 8.250 nan 0.000 0.438 31 N N 1.516 120.372 118.700 0.260 0.000 2.422 31 N HA 0.083 4.835 4.740 0.021 0.000 0.264 31 N C -0.877 174.940 175.510 0.513 0.000 1.063 31 N CA -0.258 52.988 53.050 0.327 0.000 0.959 31 N CB 0.473 39.223 38.487 0.438 0.000 1.087 31 N HN 0.365 nan 8.380 nan 0.000 0.483 32 Y N 3.249 123.680 120.300 0.218 0.000 2.667 32 Y HA 0.177 4.740 4.550 0.022 0.000 0.340 32 Y C -0.124 175.772 175.900 -0.007 0.000 1.303 32 Y CA -0.584 57.636 58.100 0.200 0.000 1.769 32 Y CB 0.273 38.866 38.460 0.222 0.000 1.804 32 Y HN 0.278 nan 8.280 nan 0.000 0.451 33 L N 2.321 123.565 121.223 0.036 0.000 2.476 33 L HA 0.760 5.113 4.340 0.021 0.000 0.269 33 L C -1.342 175.401 176.870 -0.212 0.000 0.965 33 L CA -0.265 54.385 54.840 -0.317 0.000 0.845 33 L CB 1.498 42.972 42.059 -0.974 0.000 1.259 33 L HN 0.343 nan 8.230 nan 0.000 0.403 34 A N 4.349 127.030 122.820 -0.231 0.000 2.380 34 A HA 0.817 5.150 4.320 0.021 0.000 0.315 34 A C -2.067 175.370 177.584 -0.245 0.000 1.101 34 A CA -0.507 51.443 52.037 -0.144 0.000 0.771 34 A CB 1.099 20.056 19.000 -0.072 0.000 1.287 34 A HN 0.730 nan 8.150 nan 0.000 0.436 35 W N 0.160 121.359 121.300 -0.168 0.000 2.573 35 W HA 0.673 5.345 4.660 0.019 0.000 0.326 35 W C -1.154 175.170 176.519 -0.324 0.000 1.049 35 W CA 0.113 57.426 57.345 -0.052 0.000 1.220 35 W CB 1.467 30.956 29.460 0.049 0.000 1.373 35 W HN 0.595 nan 8.180 nan 0.000 0.507 36 Y N 1.067 121.641 120.300 0.457 0.000 2.512 36 Y HA 0.347 4.911 4.550 0.023 0.000 0.348 36 Y C -0.157 175.899 175.900 0.260 0.000 0.990 36 Y CA -1.420 56.861 58.100 0.302 0.000 1.033 36 Y CB 2.149 40.779 38.460 0.283 0.000 1.259 36 Y HN 0.300 nan 8.280 nan 0.000 0.461 37 Q N 2.748 122.661 119.800 0.188 0.000 2.322 37 Q HA 0.365 4.718 4.340 0.021 0.000 0.265 37 Q C -1.469 174.485 176.000 -0.076 0.000 0.985 37 Q CA -0.839 54.873 55.803 -0.151 0.000 0.849 37 Q CB 1.729 30.324 28.738 -0.237 0.000 1.274 37 Q HN 0.811 nan 8.270 nan 0.000 0.449 38 Q N 3.988 123.710 119.800 -0.130 0.000 2.401 38 Q HA 0.308 4.661 4.340 0.021 0.000 0.260 38 Q C -1.236 174.712 176.000 -0.087 0.000 1.034 38 Q CA -0.419 55.365 55.803 -0.033 0.000 0.737 38 Q CB 1.134 29.937 28.738 0.109 0.000 1.227 38 Q HN 0.501 nan 8.270 nan 0.000 0.488 39 K N 3.388 123.745 120.400 -0.072 0.000 2.168 39 K HA 0.327 4.660 4.320 0.021 0.000 0.258 39 K C -2.405 174.182 176.600 -0.023 0.000 1.010 39 K CA -1.724 54.532 56.287 -0.052 0.000 0.929 39 K CB 0.409 32.888 32.500 -0.035 0.000 0.998 39 K HN 0.395 nan 8.250 nan 0.000 0.479 40 P HA -0.056 nan 4.420 nan 0.000 0.264 40 P C 0.318 177.617 177.300 -0.001 0.000 1.193 40 P CA 0.784 63.886 63.100 0.004 0.000 0.763 40 P CB 0.412 32.118 31.700 0.010 0.000 0.810 41 G N 1.698 110.499 108.800 0.001 0.000 2.187 41 G HA2 -0.286 3.686 3.960 0.021 0.000 0.261 41 G HA3 -0.286 3.686 3.960 0.021 0.000 0.261 41 G C 0.071 174.964 174.900 -0.013 0.000 1.000 41 G CA 0.053 45.150 45.100 -0.005 0.000 0.718 41 G HN 0.590 nan 8.290 nan 0.000 0.519 42 Q N -0.370 119.420 119.800 -0.016 0.000 2.297 42 Q HA 0.629 4.982 4.340 0.021 0.000 0.269 42 Q C 0.156 176.140 176.000 -0.028 0.000 1.051 42 Q CA -0.584 55.207 55.803 -0.021 0.000 0.869 42 Q CB 1.487 30.212 28.738 -0.020 0.000 1.346 42 Q HN 0.256 nan 8.270 nan 0.000 0.457 43 S N 1.725 117.406 115.700 -0.032 0.000 2.593 43 S HA 0.270 4.753 4.470 0.021 0.000 0.269 43 S C -2.259 172.324 174.600 -0.030 0.000 1.334 43 S CA -0.952 57.221 58.200 -0.046 0.000 1.015 43 S CB 0.125 63.298 63.200 -0.046 0.000 0.912 43 S HN 0.359 nan 8.310 nan 0.000 0.541 44 P HA 0.178 nan 4.420 nan 0.000 0.269 44 P C -0.701 176.653 177.300 0.091 0.000 1.209 44 P CA -0.144 62.972 63.100 0.027 0.000 0.776 44 P CB 0.360 32.017 31.700 -0.072 0.000 0.876 45 K N 3.110 123.603 120.400 0.154 0.000 2.397 45 K HA 0.374 4.706 4.320 0.021 0.000 0.253 45 K C -0.928 175.780 176.600 0.179 0.000 0.932 45 K CA -1.031 55.332 56.287 0.128 0.000 0.795 45 K CB 1.008 33.523 32.500 0.025 0.000 1.159 45 K HN 0.248 nan 8.250 nan 0.000 0.424 46 L N 5.636 126.947 121.223 0.146 0.000 2.559 46 L HA 0.040 4.393 4.340 0.021 0.000 0.274 46 L C 0.024 176.827 176.870 -0.112 0.000 1.205 46 L CA 0.650 55.422 54.840 -0.115 0.000 0.907 46 L CB 0.277 42.282 42.059 -0.090 0.000 1.153 46 L HN 0.890 nan 8.230 nan 0.000 0.490 47 L N 5.148 126.281 121.223 -0.150 0.000 2.453 47 L HA 0.308 4.660 4.340 0.021 0.000 0.190 47 L C 0.054 176.914 176.870 -0.017 0.000 1.093 47 L CA 0.049 54.827 54.840 -0.105 0.000 0.834 47 L CB 0.119 42.109 42.059 -0.114 0.000 1.090 47 L HN 0.473 nan 8.230 nan 0.000 0.489 48 I N -0.743 119.847 120.570 0.032 0.000 2.769 48 I HA 0.334 4.517 4.170 0.021 0.000 0.298 48 I C -1.122 175.069 176.117 0.123 0.000 1.128 48 I CA -0.609 60.745 61.300 0.090 0.000 1.031 48 I CB 1.934 40.048 38.000 0.190 0.000 1.235 48 I HN 0.054 nan 8.210 nan 0.000 0.423 49 Y N 0.975 121.253 120.300 -0.038 0.000 2.677 49 Y HA 0.581 5.140 4.550 0.015 0.000 0.334 49 Y C -0.790 175.155 175.900 0.074 0.000 1.154 49 Y CA -1.599 56.435 58.100 -0.109 0.000 1.070 49 Y CB 0.538 38.791 38.460 -0.345 0.000 1.294 49 Y HN 0.561 nan 8.280 nan 0.000 0.475 50 W N 1.332 122.723 121.300 0.151 0.000 6.170 50 W HA -0.241 4.426 4.660 0.012 0.000 0.394 50 W C 1.199 177.770 176.519 0.085 0.000 1.480 50 W CA 2.639 60.052 57.345 0.113 0.000 1.027 50 W CB -1.991 27.513 29.460 0.073 0.000 2.638 50 W HN 1.632 nan 8.180 nan 0.000 1.547 51 A N -2.187 120.795 122.820 0.270 0.000 2.617 51 A HA -0.424 3.909 4.320 0.021 0.000 0.236 51 A C 1.708 179.477 177.584 0.310 0.000 0.514 51 A CA 4.070 56.294 52.037 0.312 0.000 1.126 51 A CB -1.967 17.314 19.000 0.468 0.000 1.393 51 A HN 1.480 nan 8.150 nan 0.000 0.693 52 S N -2.736 113.083 115.700 0.199 0.000 2.787 52 S HA 0.382 4.865 4.470 0.021 0.000 0.255 52 S C 0.309 174.922 174.600 0.022 0.000 1.051 52 S CA 1.003 59.278 58.200 0.124 0.000 1.124 52 S CB 0.063 63.338 63.200 0.125 0.000 1.104 52 S HN 0.930 nan 8.310 nan 0.000 0.623 53 T N 3.594 118.094 114.554 -0.089 0.000 2.727 53 T HA 0.312 4.675 4.350 0.021 0.000 0.295 53 T C -0.201 174.320 174.700 -0.298 0.000 0.915 53 T CA -0.234 61.704 62.100 -0.269 0.000 1.066 53 T CB 0.566 69.120 68.868 -0.524 0.000 0.891 53 T HN 0.329 nan 8.240 nan 0.000 0.516 54 R N 2.928 123.361 120.500 -0.111 0.000 2.248 54 R HA 0.146 4.498 4.340 0.021 0.000 0.328 54 R C 0.210 176.514 176.300 0.008 0.000 1.067 54 R CA -0.607 55.475 56.100 -0.029 0.000 0.924 54 R CB 0.425 30.737 30.300 0.021 0.000 1.013 54 R HN 0.482 nan 8.270 nan 0.000 0.454 55 E N 2.313 122.554 120.200 0.069 0.000 2.442 55 E HA -0.033 4.329 4.350 0.021 0.000 0.262 55 E C -0.740 175.901 176.600 0.068 0.000 1.004 55 E CA 0.576 57.056 56.400 0.133 0.000 0.928 55 E CB 0.722 30.489 29.700 0.111 0.000 0.937 55 E HN 0.497 nan 8.360 nan 0.000 0.446 56 S N 2.596 118.338 115.700 0.069 0.000 2.552 56 S HA 0.354 4.837 4.470 0.021 0.000 0.289 56 S C 1.125 175.742 174.600 0.029 0.000 1.304 56 S CA 0.645 58.872 58.200 0.045 0.000 1.063 56 S CB 0.421 63.645 63.200 0.040 0.000 0.848 56 S HN 0.854 nan 8.310 nan 0.000 0.499 57 G N 1.501 110.317 108.800 0.027 0.000 2.195 57 G HA2 -0.233 3.740 3.960 0.021 0.000 0.246 57 G HA3 -0.233 3.740 3.960 0.021 0.000 0.246 57 G C 0.046 174.959 174.900 0.021 0.000 0.984 57 G CA -0.018 45.094 45.100 0.021 0.000 0.633 57 G HN 0.727 nan 8.290 nan 0.000 0.525 58 V N 2.452 122.380 119.914 0.023 0.000 2.465 58 V HA 0.470 4.603 4.120 0.021 0.000 0.279 58 V C -1.409 174.742 176.094 0.096 0.000 1.045 58 V CA -1.504 60.806 62.300 0.016 0.000 0.938 58 V CB 1.396 33.205 31.823 -0.025 0.000 0.986 58 V HN 0.131 nan 8.190 nan 0.000 0.467 59 P HA 0.018 nan 4.420 nan 0.000 0.265 59 P C 0.656 178.085 177.300 0.215 0.000 1.187 59 P CA 0.062 63.292 63.100 0.216 0.000 0.766 59 P CB 0.470 32.353 31.700 0.305 0.000 0.820 60 D N 2.194 122.657 120.400 0.105 0.000 2.239 60 D HA -0.196 4.457 4.640 0.021 0.000 0.202 60 D C 1.743 178.052 176.300 0.016 0.000 0.993 60 D CA 1.146 55.179 54.000 0.056 0.000 0.874 60 D CB 0.058 40.871 40.800 0.021 0.000 0.922 60 D HN 0.508 nan 8.370 nan 0.000 0.464 61 R N -0.613 119.869 120.500 -0.031 0.000 2.237 61 R HA -0.047 4.306 4.340 0.021 0.000 0.219 61 R C 0.459 176.553 176.300 -0.344 0.000 1.080 61 R CA 0.392 56.365 56.100 -0.212 0.000 0.995 61 R CB -0.500 29.611 30.300 -0.316 0.000 0.875 61 R HN 0.007 nan 8.270 nan 0.000 0.462 62 F N 1.751 121.662 119.950 -0.066 0.000 2.404 62 F HA 0.309 4.847 4.527 0.019 0.000 0.358 62 F C -0.071 175.669 175.800 -0.101 0.000 1.120 62 F CA -0.200 57.740 58.000 -0.100 0.000 1.144 62 F CB 1.816 40.777 39.000 -0.064 0.000 1.133 62 F HN -0.155 nan 8.300 nan 0.000 0.495 63 T N 2.383 116.929 114.554 -0.012 0.000 2.879 63 T HA 0.566 4.928 4.350 0.021 0.000 0.290 63 T C 0.076 174.735 174.700 -0.068 0.000 0.993 63 T CA -0.900 61.187 62.100 -0.023 0.000 0.975 63 T CB 1.576 70.422 68.868 -0.038 0.000 0.981 63 T HN 0.751 nan 8.240 nan 0.000 0.439 64 G N 1.527 110.319 108.800 -0.014 0.000 2.389 64 G HA2 0.671 4.644 3.960 0.021 0.000 0.317 64 G HA3 0.671 4.644 3.960 0.021 0.000 0.317 64 G C -0.423 174.552 174.900 0.126 0.000 1.137 64 G CA -0.523 44.600 45.100 0.038 0.000 0.870 64 G HN 0.919 nan 8.290 nan 0.000 0.496 65 S N -0.360 115.463 115.700 0.204 0.000 2.656 65 S HA 0.935 5.418 4.470 0.021 0.000 0.273 65 S C 0.039 174.784 174.600 0.240 0.000 1.168 65 S CA 0.260 58.566 58.200 0.177 0.000 0.817 65 S CB 1.531 64.776 63.200 0.075 0.000 1.146 65 S HN 2.632 nan 8.310 nan 0.000 0.475 66 G N 0.043 108.900 108.800 0.096 0.000 2.566 66 G HA2 0.394 4.366 3.960 0.021 0.000 0.599 66 G HA3 0.394 4.366 3.960 0.021 0.000 0.599 66 G C -0.414 174.378 174.900 -0.179 0.000 1.292 66 G CA -0.059 44.975 45.100 -0.110 0.000 0.922 66 G HN 1.994 nan 8.290 nan 0.000 0.514 67 S N -1.581 113.787 115.700 -0.553 0.000 2.578 67 S HA 0.757 5.240 4.470 0.021 0.000 0.272 67 S C 1.052 175.376 174.600 -0.459 0.000 1.145 67 S CA 1.308 59.320 58.200 -0.314 0.000 0.835 67 S CB 0.892 64.041 63.200 -0.084 0.000 1.104 67 S HN 3.017 nan 8.310 nan 0.000 0.458 68 G N 2.421 111.166 108.800 -0.092 0.000 2.846 68 G HA2 -0.374 3.599 3.960 0.021 0.000 0.317 68 G HA3 -0.374 3.599 3.960 0.021 0.000 0.317 68 G C 1.072 175.982 174.900 0.017 0.000 1.210 68 G CA 1.696 46.776 45.100 -0.034 0.000 0.972 68 G HN 1.966 nan 8.290 nan 0.000 0.567 69 T N -1.785 112.710 114.554 -0.097 0.000 3.060 69 T HA 0.407 4.770 4.350 0.021 0.000 0.249 69 T C 0.282 174.955 174.700 -0.046 0.000 1.079 69 T CA 1.266 63.366 62.100 0.001 0.000 1.013 69 T CB 0.417 69.273 68.868 -0.019 0.000 0.975 69 T HN 0.556 nan 8.240 nan 0.000 0.518 70 D N 0.372 120.509 120.400 -0.438 0.000 2.863 70 D HA 0.510 5.163 4.640 0.021 0.000 0.245 70 D C -1.552 174.296 176.300 -0.754 0.000 1.211 70 D CA -0.364 53.433 54.000 -0.338 0.000 0.888 70 D CB 1.998 42.701 40.800 -0.161 0.000 1.483 70 D HN 0.195 nan 8.370 nan 0.000 0.533 71 F N 0.093 120.129 119.950 0.144 0.000 2.599 71 F HA 0.448 4.987 4.527 0.020 0.000 0.311 71 F C 0.203 176.230 175.800 0.378 0.000 1.076 71 F CA -0.517 57.638 58.000 0.258 0.000 0.937 71 F CB 2.593 41.748 39.000 0.259 0.000 1.282 71 F HN -0.059 nan 8.300 nan 0.000 0.460 72 T N 2.924 117.800 114.554 0.536 0.000 2.921 72 T HA 0.504 4.867 4.350 0.021 0.000 0.297 72 T C -1.711 172.981 174.700 -0.013 0.000 1.013 72 T CA -0.468 61.788 62.100 0.260 0.000 0.990 72 T CB 1.809 70.730 68.868 0.088 0.000 1.023 72 T HN 0.444 nan 8.240 nan 0.000 0.447 73 L N 3.413 124.331 121.223 -0.509 0.000 2.287 73 L HA 0.689 5.042 4.340 0.021 0.000 0.287 73 L C -0.408 176.193 176.870 -0.448 0.000 1.022 73 L CA 0.219 54.556 54.840 -0.839 0.000 0.814 73 L CB 1.187 42.240 42.059 -1.677 0.000 1.217 73 L HN 0.649 nan 8.230 nan 0.000 0.420 74 T N 6.488 120.852 114.554 -0.317 0.000 2.797 74 T HA 0.619 4.981 4.350 0.021 0.000 0.279 74 T C -0.222 174.303 174.700 -0.291 0.000 0.991 74 T CA -0.164 61.788 62.100 -0.248 0.000 0.979 74 T CB 0.957 69.728 68.868 -0.162 0.000 0.943 74 T HN 0.428 nan 8.240 nan 0.000 0.444 75 I N 3.545 123.910 120.570 -0.342 0.000 2.382 75 I HA 0.321 4.504 4.170 0.021 0.000 0.286 75 I C 0.761 176.672 176.117 -0.343 0.000 1.002 75 I CA -0.892 60.119 61.300 -0.482 0.000 1.135 75 I CB 1.642 39.284 38.000 -0.597 0.000 1.288 75 I HN 0.644 nan 8.210 nan 0.000 0.448 76 T N 0.691 115.060 114.554 -0.308 0.000 2.922 76 T HA 0.304 4.667 4.350 0.021 0.000 0.285 76 T C 0.606 175.183 174.700 -0.205 0.000 1.005 76 T CA -0.642 61.333 62.100 -0.207 0.000 1.061 76 T CB 1.429 70.205 68.868 -0.153 0.000 1.007 76 T HN 0.595 nan 8.240 nan 0.000 0.502 77 S N -0.375 115.238 115.700 -0.145 0.000 3.550 77 S HA -0.135 4.348 4.470 0.021 0.000 0.372 77 S C 0.354 174.871 174.600 -0.138 0.000 0.966 77 S CA 0.310 58.439 58.200 -0.119 0.000 1.229 77 S CB -2.017 61.124 63.200 -0.098 0.000 0.917 77 S HN 1.096 nan 8.310 nan 0.000 0.496 78 V N 1.134 120.958 119.914 -0.150 0.000 2.814 78 V HA 0.017 4.150 4.120 0.021 0.000 0.307 78 V C 0.702 176.743 176.094 -0.088 0.000 1.089 78 V CA 0.906 63.117 62.300 -0.148 0.000 1.212 78 V CB 0.989 32.734 31.823 -0.131 0.000 0.912 78 V HN 0.632 nan 8.190 nan 0.000 0.497 79 Q N 4.064 123.829 119.800 -0.059 0.000 2.248 79 Q HA 0.598 4.951 4.340 0.021 0.000 0.263 79 Q C 1.160 177.159 176.000 -0.003 0.000 1.007 79 Q CA -0.231 55.559 55.803 -0.023 0.000 0.877 79 Q CB 1.712 30.450 28.738 -0.000 0.000 1.315 79 Q HN 0.888 nan 8.270 nan 0.000 0.454 80 A N 1.372 124.183 122.820 -0.015 0.000 1.917 80 A HA -0.288 4.044 4.320 0.021 0.000 0.219 80 A C 1.741 179.330 177.584 0.008 0.000 1.182 80 A CA 2.321 54.346 52.037 -0.020 0.000 0.633 80 A CB -0.712 18.265 19.000 -0.039 0.000 0.819 80 A HN 0.915 nan 8.150 nan 0.000 0.448 81 E N -0.483 119.734 120.200 0.028 0.000 2.409 81 E HA -0.173 4.190 4.350 0.021 0.000 0.198 81 E C 0.327 176.987 176.600 0.100 0.000 1.024 81 E CA 1.106 57.535 56.400 0.049 0.000 0.861 81 E CB -0.292 29.439 29.700 0.052 0.000 0.788 81 E HN 0.476 nan 8.360 nan 0.000 0.521 82 D N 0.916 121.400 120.400 0.141 0.000 2.363 82 D HA -0.000 4.653 4.640 0.021 0.000 0.226 82 D C 0.423 176.883 176.300 0.267 0.000 1.020 82 D CA 0.083 54.244 54.000 0.269 0.000 0.892 82 D CB -0.113 40.837 40.800 0.250 0.000 0.900 82 D HN 0.242 nan 8.370 nan 0.000 0.531 83 L N 0.943 122.251 121.223 0.140 0.000 2.615 83 L HA 0.278 4.630 4.340 0.021 0.000 0.271 83 L C -0.184 176.731 176.870 0.075 0.000 1.183 83 L CA 0.264 55.169 54.840 0.108 0.000 0.933 83 L CB -0.225 41.857 42.059 0.038 0.000 1.199 83 L HN 0.019 nan 8.230 nan 0.000 0.487 84 A N 3.696 126.560 122.820 0.073 0.000 2.522 84 A HA 0.619 4.952 4.320 0.021 0.000 0.291 84 A C -1.438 176.072 177.584 -0.124 0.000 1.039 84 A CA -0.483 51.482 52.037 -0.119 0.000 0.643 84 A CB 0.553 19.297 19.000 -0.427 0.000 1.310 84 A HN 0.458 nan 8.150 nan 0.000 0.436 85 V N 0.826 120.622 119.914 -0.198 0.000 2.439 85 V HA 0.495 4.627 4.120 0.021 0.000 0.282 85 V C -1.051 174.806 176.094 -0.395 0.000 1.039 85 V CA -0.082 62.095 62.300 -0.204 0.000 0.913 85 V CB 0.781 32.486 31.823 -0.197 0.000 0.983 85 V HN 0.674 nan 8.190 nan 0.000 0.460 86 Y N 3.665 123.882 120.300 -0.138 0.000 2.352 86 Y HA 0.613 5.175 4.550 0.020 0.000 0.339 86 Y C -0.485 175.408 175.900 -0.013 0.000 0.992 86 Y CA -0.506 57.632 58.100 0.063 0.000 1.100 86 Y CB 1.598 40.158 38.460 0.168 0.000 1.192 86 Y HN 0.529 nan 8.280 nan 0.000 0.458 87 Y N 2.059 122.662 120.300 0.505 0.000 2.393 87 Y HA 0.517 5.079 4.550 0.020 0.000 0.341 87 Y C 0.209 176.316 175.900 0.345 0.000 0.988 87 Y CA -1.203 57.139 58.100 0.405 0.000 1.078 87 Y CB 1.331 40.008 38.460 0.361 0.000 1.203 87 Y HN 0.742 nan 8.280 nan 0.000 0.453 88 c N 1.954 120.616 118.600 0.104 0.000 2.335 88 c HA 0.859 5.442 4.570 0.021 0.000 0.363 88 c C -0.619 173.398 174.090 -0.121 0.000 1.198 88 c CA -1.032 55.057 56.329 -0.399 0.000 2.279 88 c CB 1.191 43.053 42.510 -1.080 0.000 2.334 88 c HN 0.937 nan 8.230 nan 0.000 0.559 89 K N 1.684 121.922 120.400 -0.270 0.000 2.571 89 K HA 0.345 4.677 4.320 0.021 0.000 0.252 89 K C -1.178 175.235 176.600 -0.312 0.000 0.956 89 K CA -0.011 56.053 56.287 -0.373 0.000 0.822 89 K CB 1.720 33.876 32.500 -0.573 0.000 1.286 89 K HN 0.996 nan 8.250 nan 0.000 0.439 90 Q N 1.263 120.901 119.800 -0.270 0.000 2.259 90 Q HA 0.369 4.722 4.340 0.021 0.000 0.246 90 Q C -0.170 175.780 176.000 -0.083 0.000 0.920 90 Q CA -0.170 55.550 55.803 -0.138 0.000 0.895 90 Q CB 1.652 30.344 28.738 -0.076 0.000 1.220 90 Q HN 0.485 nan 8.270 nan 0.000 0.439 91 S N 0.476 116.212 115.700 0.060 0.000 3.031 91 S HA 0.082 4.565 4.470 0.021 0.000 0.253 91 S C 0.394 175.157 174.600 0.272 0.000 0.996 91 S CA -0.507 57.740 58.200 0.077 0.000 1.098 91 S CB -0.513 62.676 63.200 -0.019 0.000 1.042 91 S HN 0.669 nan 8.310 nan 0.000 0.593 92 Y N 2.952 123.373 120.300 0.201 0.000 2.181 92 Y HA 0.136 4.699 4.550 0.020 0.000 0.288 92 Y C 0.706 176.668 175.900 0.102 0.000 1.146 92 Y CA 1.625 59.837 58.100 0.187 0.000 1.164 92 Y CB 0.029 38.518 38.460 0.048 0.000 0.982 92 Y HN 0.537 nan 8.280 nan 0.000 0.515 93 N N 0.441 119.297 118.700 0.260 0.000 2.558 93 N HA 0.310 5.062 4.740 0.021 0.000 0.285 93 N C -1.013 174.544 175.510 0.079 0.000 1.112 93 N CA -0.221 52.913 53.050 0.140 0.000 0.857 93 N CB 0.504 39.114 38.487 0.205 0.000 1.376 93 N HN 0.256 nan 8.380 nan 0.000 0.526 94 L N 0.153 121.399 121.223 0.038 0.000 7.010 94 L HA -0.379 3.973 4.340 0.021 0.000 0.053 94 L C -0.420 176.445 176.870 -0.008 0.000 1.604 94 L CA 0.977 55.823 54.840 0.010 0.000 1.640 94 L CB -0.761 41.303 42.059 0.008 0.000 2.749 94 L HN 0.591 nan 8.230 nan 0.000 1.088 95 R N -1.406 119.068 120.500 -0.043 0.000 2.740 95 R HA 0.768 5.120 4.340 0.021 0.000 0.273 95 R C -1.450 174.769 176.300 -0.135 0.000 0.998 95 R CA -0.452 55.575 56.100 -0.122 0.000 0.900 95 R CB 2.196 32.380 30.300 -0.193 0.000 1.223 95 R HN 0.508 nan 8.270 nan 0.000 0.466 96 T N 1.470 115.886 114.554 -0.230 0.000 3.172 96 T HA 0.456 4.819 4.350 0.021 0.000 0.320 96 T C -1.186 173.336 174.700 -0.296 0.000 1.085 96 T CA -0.639 61.370 62.100 -0.151 0.000 1.052 96 T CB 0.610 69.444 68.868 -0.056 0.000 1.107 96 T HN 0.213 nan 8.240 nan 0.000 0.458 97 F N 1.716 121.635 119.950 -0.051 0.000 2.384 97 F HA 0.585 5.124 4.527 0.020 0.000 0.338 97 F C 1.493 177.311 175.800 0.029 0.000 1.103 97 F CA -0.181 57.798 58.000 -0.034 0.000 1.157 97 F CB 0.795 39.723 39.000 -0.119 0.000 1.167 97 F HN 0.731 nan 8.300 nan 0.000 0.529 98 G N 0.825 109.763 108.800 0.230 0.000 2.683 98 G HA2 0.327 4.300 3.960 0.021 0.000 0.260 98 G HA3 0.327 4.300 3.960 0.021 0.000 0.260 98 G C 1.033 176.132 174.900 0.332 0.000 1.238 98 G CA -0.234 44.993 45.100 0.212 0.000 0.934 98 G HN 0.921 nan 8.290 nan 0.000 0.534 99 G N -1.543 107.404 108.800 0.245 0.000 2.813 99 G HA2 0.491 4.464 3.960 0.021 0.000 0.209 99 G HA3 0.491 4.464 3.960 0.021 0.000 0.209 99 G C 0.954 175.996 174.900 0.237 0.000 1.150 99 G CA 0.915 46.161 45.100 0.244 0.000 0.785 99 G HN 1.976 nan 8.290 nan 0.000 0.535 100 G N -1.692 107.176 108.800 0.114 0.000 2.692 100 G HA2 0.132 4.105 3.960 0.021 0.000 0.686 100 G HA3 0.132 4.105 3.960 0.021 0.000 0.686 100 G C -0.619 174.233 174.900 -0.080 0.000 1.243 100 G CA -0.358 44.554 45.100 -0.312 0.000 0.782 100 G HN 0.574 nan 8.290 nan 0.000 0.625 101 T N 1.343 115.866 114.554 -0.053 0.000 2.840 101 T HA 0.510 4.873 4.350 0.021 0.000 0.287 101 T C 0.199 174.947 174.700 0.080 0.000 0.991 101 T CA -0.558 61.581 62.100 0.065 0.000 0.964 101 T CB 1.499 70.457 68.868 0.149 0.000 0.954 101 T HN 0.723 nan 8.240 nan 0.000 0.438 102 K N 3.756 124.194 120.400 0.064 0.000 2.284 102 K HA 0.420 4.753 4.320 0.021 0.000 0.287 102 K C -0.625 176.050 176.600 0.125 0.000 1.081 102 K CA -0.711 55.626 56.287 0.083 0.000 0.910 102 K CB 0.284 32.820 32.500 0.059 0.000 1.088 102 K HN 0.339 nan 8.250 nan 0.000 0.478 103 L N 4.800 126.136 121.223 0.189 0.000 2.257 103 L HA 0.278 4.631 4.340 0.021 0.000 0.290 103 L C -0.684 176.273 176.870 0.145 0.000 1.044 103 L CA 0.319 55.264 54.840 0.175 0.000 0.810 103 L CB 0.861 43.075 42.059 0.258 0.000 1.193 103 L HN 0.671 nan 8.230 nan 0.000 0.425 104 E N 4.879 125.152 120.200 0.123 0.000 2.227 104 E HA 0.430 4.793 4.350 0.021 0.000 0.268 104 E C -0.923 175.739 176.600 0.103 0.000 0.990 104 E CA -0.969 55.510 56.400 0.132 0.000 0.856 104 E CB 2.000 31.812 29.700 0.187 0.000 1.159 104 E HN 0.416 nan 8.360 nan 0.000 0.401 105 I N 2.163 122.780 120.570 0.078 0.000 2.339 105 I HA 0.205 4.388 4.170 0.021 0.000 0.290 105 I C 0.219 176.330 176.117 -0.010 0.000 0.994 105 I CA -0.588 60.718 61.300 0.010 0.000 1.191 105 I CB 1.008 38.981 38.000 -0.045 0.000 1.343 105 I HN 0.371 nan 8.210 nan 0.000 0.458 106 K N 7.411 127.805 120.400 -0.011 0.000 2.298 106 K HA 0.397 4.730 4.320 0.021 0.000 0.280 106 K C -0.110 176.312 176.600 -0.296 0.000 1.032 106 K CA -0.236 56.009 56.287 -0.070 0.000 0.958 106 K CB 0.968 33.499 32.500 0.051 0.000 0.978 106 K HN 0.779 nan 8.250 nan 0.000 0.472 107 R N 1.761 121.872 120.500 -0.648 0.000 2.831 107 R HA 0.616 4.969 4.340 0.021 0.000 0.266 107 R C -1.330 174.781 176.300 -0.316 0.000 1.051 107 R CA -1.073 54.737 56.100 -0.484 0.000 0.943 107 R CB 0.740 30.715 30.300 -0.542 0.000 1.228 107 R HN 0.473 nan 8.270 nan 0.000 0.467 108 A N 1.187 123.932 122.820 -0.126 0.000 2.498 108 A HA 0.155 4.488 4.320 0.021 0.000 0.239 108 A C -0.564 177.100 177.584 0.135 0.000 1.068 108 A CA -0.066 51.981 52.037 0.017 0.000 0.766 108 A CB -0.234 18.778 19.000 0.021 0.000 1.003 108 A HN 0.684 nan 8.150 nan 0.000 0.497 109 D N 0.503 121.050 120.400 0.245 0.000 2.525 109 D HA 0.379 5.032 4.640 0.021 0.000 0.235 109 D C 0.191 176.658 176.300 0.279 0.000 1.137 109 D CA 1.802 56.009 54.000 0.346 0.000 0.868 109 D CB 0.569 41.524 40.800 0.259 0.000 1.180 109 D HN 0.789 nan 8.370 nan 0.000 0.465 110 A N 1.126 124.155 122.820 0.348 0.000 2.427 110 A HA 0.690 5.023 4.320 0.021 0.000 0.298 110 A C -0.430 177.281 177.584 0.212 0.000 1.036 110 A CA -0.660 51.518 52.037 0.234 0.000 0.701 110 A CB 1.512 20.623 19.000 0.185 0.000 1.250 110 A HN 0.559 nan 8.150 nan 0.000 0.412 111 A N 3.614 126.519 122.820 0.143 0.000 2.407 111 A HA 0.709 5.042 4.320 0.021 0.000 0.248 111 A C -2.205 175.401 177.584 0.037 0.000 1.082 111 A CA -1.185 50.892 52.037 0.068 0.000 0.785 111 A CB -0.322 18.723 19.000 0.076 0.000 1.020 111 A HN 0.603 nan 8.150 nan 0.000 0.489 112 P HA 0.233 nan 4.420 nan 0.000 0.277 112 P C -0.532 176.797 177.300 0.048 0.000 1.240 112 P CA -0.062 63.079 63.100 0.068 0.000 0.798 112 P CB 0.729 32.381 31.700 -0.079 0.000 0.979 113 T N 1.374 115.981 114.554 0.087 0.000 2.744 113 T HA 0.314 4.677 4.350 0.021 0.000 0.291 113 T C 0.109 174.851 174.700 0.070 0.000 0.957 113 T CA -0.296 61.843 62.100 0.065 0.000 1.002 113 T CB 0.303 69.216 68.868 0.075 0.000 0.919 113 T HN 0.083 nan 8.240 nan 0.000 0.468 114 V N 3.418 123.343 119.914 0.019 0.000 2.472 114 V HA 0.612 4.745 4.120 0.021 0.000 0.290 114 V C 0.114 176.181 176.094 -0.045 0.000 1.037 114 V CA -0.650 61.645 62.300 -0.008 0.000 0.908 114 V CB 1.789 33.569 31.823 -0.071 0.000 0.985 114 V HN 0.915 nan 8.190 nan 0.000 0.454 115 S N 4.480 120.134 115.700 -0.077 0.000 2.571 115 S HA 0.658 5.140 4.470 0.021 0.000 0.284 115 S C -0.689 173.609 174.600 -0.503 0.000 1.128 115 S CA -0.379 57.639 58.200 -0.303 0.000 0.970 115 S CB 1.804 64.836 63.200 -0.280 0.000 1.039 115 S HN 0.692 nan 8.310 nan 0.000 0.485 116 I N 2.933 123.170 120.570 -0.555 0.000 2.493 116 I HA 0.648 4.831 4.170 0.021 0.000 0.298 116 I C -1.816 173.903 176.117 -0.663 0.000 0.998 116 I CA -1.066 60.000 61.300 -0.389 0.000 1.137 116 I CB 0.852 38.845 38.000 -0.011 0.000 1.310 116 I HN 0.562 nan 8.210 nan 0.000 0.445 117 F N 7.556 127.502 119.950 -0.007 0.000 2.507 117 F HA 0.522 5.062 4.527 0.021 0.000 0.328 117 F C -2.182 173.515 175.800 -0.172 0.000 1.136 117 F CA -2.114 55.804 58.000 -0.137 0.000 0.930 117 F CB 1.389 40.260 39.000 -0.215 0.000 1.166 117 F HN 0.272 nan 8.300 nan 0.000 0.436 118 P HA 0.224 nan 4.420 nan 0.000 0.274 118 P C -2.666 174.484 177.300 -0.250 0.000 1.237 118 P CA -1.600 61.154 63.100 -0.577 0.000 0.793 118 P CB 0.100 31.135 31.700 -1.109 0.000 0.977 119 P HA 0.020 nan 4.420 nan 0.000 0.267 119 P C 0.226 177.407 177.300 -0.199 0.000 1.200 119 P CA 0.219 63.152 63.100 -0.278 0.000 0.772 119 P CB 0.039 31.442 31.700 -0.495 0.000 0.855 120 S N 0.383 115.993 115.700 -0.151 0.000 2.592 120 S HA 0.133 4.615 4.470 0.021 0.000 0.271 120 S C 1.454 175.998 174.600 -0.093 0.000 1.326 120 S CA 0.138 58.273 58.200 -0.108 0.000 1.024 120 S CB 0.497 63.642 63.200 -0.090 0.000 0.921 120 S HN 0.493 nan 8.310 nan 0.000 0.527 121 S N 0.949 116.611 115.700 -0.064 0.000 2.402 121 S HA -0.172 4.311 4.470 0.021 0.000 0.229 121 S C 1.648 176.221 174.600 -0.044 0.000 1.021 121 S CA 0.861 59.034 58.200 -0.045 0.000 0.974 121 S CB -0.778 62.406 63.200 -0.027 0.000 0.800 121 S HN 0.893 nan 8.310 nan 0.000 0.484 122 E N 1.437 121.609 120.200 -0.047 0.000 2.204 122 E HA -0.243 4.120 4.350 0.021 0.000 0.195 122 E C 2.092 178.663 176.600 -0.050 0.000 0.990 122 E CA 1.181 57.556 56.400 -0.042 0.000 0.821 122 E CB -0.503 29.173 29.700 -0.039 0.000 0.750 122 E HN 0.780 nan 8.360 nan 0.000 0.477 123 Q N 0.693 120.453 119.800 -0.067 0.000 2.096 123 Q HA 0.011 4.363 4.340 0.021 0.000 0.197 123 Q C 2.530 178.483 176.000 -0.077 0.000 0.964 123 Q CA 0.442 56.199 55.803 -0.077 0.000 0.838 123 Q CB 0.059 28.734 28.738 -0.105 0.000 0.906 123 Q HN 0.290 nan 8.270 nan 0.000 0.444 124 L N 0.420 121.591 121.223 -0.087 0.000 2.127 124 L HA -0.193 4.159 4.340 0.021 0.000 0.211 124 L C 2.268 179.118 176.870 -0.034 0.000 1.089 124 L CA 1.440 56.239 54.840 -0.069 0.000 0.757 124 L CB -0.495 41.531 42.059 -0.054 0.000 0.899 124 L HN 0.286 nan 8.230 nan 0.000 0.434 125 T N -1.873 112.662 114.554 -0.030 0.000 2.897 125 T HA -0.174 4.189 4.350 0.021 0.000 0.271 125 T C 1.904 176.593 174.700 -0.017 0.000 1.084 125 T CA 1.581 63.670 62.100 -0.018 0.000 1.123 125 T CB -0.131 68.725 68.868 -0.019 0.000 0.865 125 T HN 0.409 nan 8.240 nan 0.000 0.496 126 S N -0.456 115.229 115.700 -0.025 0.000 2.539 126 S HA 0.417 4.900 4.470 0.021 0.000 0.221 126 S C 1.648 176.236 174.600 -0.021 0.000 0.987 126 S CA 0.677 58.863 58.200 -0.023 0.000 0.929 126 S CB -0.090 63.093 63.200 -0.029 0.000 0.832 126 S HN 0.679 nan 8.310 nan 0.000 0.492 127 G N -0.218 108.569 108.800 -0.021 0.000 2.176 127 G HA2 -0.078 3.895 3.960 0.021 0.000 0.232 127 G HA3 -0.078 3.895 3.960 0.021 0.000 0.232 127 G C 0.375 175.259 174.900 -0.025 0.000 0.986 127 G CA -0.139 44.953 45.100 -0.014 0.000 0.643 127 G HN 1.098 nan 8.290 nan 0.000 0.522 128 G N -0.862 107.908 108.800 -0.050 0.000 2.489 128 G HA2 0.873 4.846 3.960 0.021 0.000 0.327 128 G HA3 0.873 4.846 3.960 0.021 0.000 0.327 128 G C -0.393 174.425 174.900 -0.138 0.000 1.189 128 G CA -0.106 44.950 45.100 -0.074 0.000 0.962 128 G HN 1.661 nan 8.290 nan 0.000 0.486 129 A N 0.487 123.194 122.820 -0.188 0.000 2.599 129 A HA 0.658 4.991 4.320 0.021 0.000 0.281 129 A C -0.289 177.112 177.584 -0.305 0.000 1.137 129 A CA -0.437 51.385 52.037 -0.359 0.000 0.767 129 A CB 1.044 19.672 19.000 -0.620 0.000 1.266 129 A HN 0.653 nan 8.150 nan 0.000 0.420 130 S N 1.233 116.783 115.700 -0.250 0.000 2.438 130 S HA 0.509 4.992 4.470 0.021 0.000 0.293 130 S C 0.122 174.614 174.600 -0.180 0.000 1.141 130 S CA -0.397 57.688 58.200 -0.191 0.000 1.080 130 S CB 1.039 64.166 63.200 -0.121 0.000 0.978 130 S HN 0.614 nan 8.310 nan 0.000 0.479 131 V N 4.365 124.176 119.914 -0.173 0.000 2.427 131 V HA 0.515 4.648 4.120 0.021 0.000 0.286 131 V C -0.074 176.076 176.094 0.092 0.000 1.034 131 V CA -0.647 61.649 62.300 -0.006 0.000 0.893 131 V CB 1.424 33.271 31.823 0.040 0.000 0.982 131 V HN 0.610 nan 8.190 nan 0.000 0.452 132 V N 3.163 123.241 119.914 0.273 0.000 2.604 132 V HA 0.483 4.616 4.120 0.021 0.000 0.305 132 V C -0.398 175.919 176.094 0.371 0.000 1.043 132 V CA -0.406 62.072 62.300 0.298 0.000 0.888 132 V CB 1.965 33.842 31.823 0.089 0.000 0.995 132 V HN 0.997 nan 8.190 nan 0.000 0.429 133 c N 5.105 123.917 118.600 0.354 0.000 2.396 133 c HA 0.683 5.266 4.570 0.021 0.000 0.321 133 c C -0.643 173.600 174.090 0.255 0.000 1.233 133 c CA -0.770 55.641 56.329 0.137 0.000 1.440 133 c CB 0.758 43.214 42.510 -0.089 0.000 2.110 133 c HN 0.660 nan 8.230 nan 0.000 0.473 134 F N 4.651 124.709 119.950 0.180 0.000 2.408 134 F HA 0.533 5.073 4.527 0.022 0.000 0.344 134 F C 0.179 176.012 175.800 0.055 0.000 1.112 134 F CA -1.268 56.816 58.000 0.140 0.000 1.096 134 F CB 0.803 39.935 39.000 0.220 0.000 1.129 134 F HN 0.160 nan 8.300 nan 0.000 0.486 135 L N 4.325 125.689 121.223 0.235 0.000 2.313 135 L HA 0.339 4.692 4.340 0.021 0.000 0.273 135 L C -0.387 176.682 176.870 0.332 0.000 1.028 135 L CA -0.100 54.832 54.840 0.154 0.000 0.871 135 L CB 0.312 42.332 42.059 -0.065 0.000 1.242 135 L HN 0.622 nan 8.230 nan 0.000 0.434 136 N N 4.046 122.902 118.700 0.261 0.000 2.456 136 N HA 0.286 5.039 4.740 0.021 0.000 0.288 136 N C -0.160 175.455 175.510 0.175 0.000 1.059 136 N CA -0.621 52.537 53.050 0.181 0.000 0.946 136 N CB 0.858 39.415 38.487 0.118 0.000 1.150 136 N HN 0.427 nan 8.380 nan 0.000 0.479 137 N N 1.486 120.199 118.700 0.021 0.000 2.708 137 N HA -0.184 4.569 4.740 0.021 0.000 0.255 137 N C -1.315 174.232 175.510 0.062 0.000 1.046 137 N CA 0.774 53.809 53.050 -0.024 0.000 0.715 137 N CB -1.255 37.238 38.487 0.009 0.000 0.895 137 N HN 0.409 nan 8.380 nan 0.000 0.545 138 F N -1.126 118.860 119.950 0.061 0.000 2.575 138 F HA 0.833 5.374 4.527 0.022 0.000 0.330 138 F C -0.448 175.508 175.800 0.260 0.000 1.056 138 F CA -1.275 56.737 58.000 0.021 0.000 0.964 138 F CB 1.204 40.044 39.000 -0.268 0.000 1.258 138 F HN 0.021 nan 8.300 nan 0.000 0.484 139 Y N 1.892 122.425 120.300 0.390 0.000 2.482 139 Y HA 0.503 5.066 4.550 0.022 0.000 0.334 139 Y C -2.929 173.314 175.900 0.571 0.000 1.091 139 Y CA -2.192 56.177 58.100 0.449 0.000 1.027 139 Y CB 2.542 41.147 38.460 0.242 0.000 1.306 139 Y HN 0.508 nan 8.280 nan 0.000 0.446 140 P HA 0.191 nan 4.420 nan 0.000 0.282 140 P C -0.156 177.171 177.300 0.044 0.000 1.287 140 P CA -0.236 62.491 63.100 -0.620 0.000 0.792 140 P CB 1.476 32.900 31.700 -0.461 0.000 1.163 141 K N -0.696 119.557 120.400 -0.246 0.000 2.147 141 K HA -0.064 4.269 4.320 0.021 0.000 0.205 141 K C 0.210 176.958 176.600 0.246 0.000 1.049 141 K CA 0.985 57.144 56.287 -0.214 0.000 0.936 141 K CB -0.246 31.695 32.500 -0.931 0.000 0.722 141 K HN 0.422 nan 8.250 nan 0.000 0.446 142 D N 0.758 121.203 120.400 0.076 0.000 2.389 142 D HA 0.151 4.804 4.640 0.021 0.000 0.247 142 D C -0.347 176.073 176.300 0.201 0.000 1.128 142 D CA 0.538 54.598 54.000 0.100 0.000 0.884 142 D CB 1.127 41.913 40.800 -0.023 0.000 1.194 142 D HN 0.175 nan 8.370 nan 0.000 0.441 143 I N 1.476 122.182 120.570 0.227 0.000 2.882 143 I HA 0.174 4.357 4.170 0.021 0.000 0.298 143 I C -1.638 174.535 176.117 0.092 0.000 1.462 143 I CA -0.692 60.664 61.300 0.094 0.000 1.000 143 I CB 2.325 40.195 38.000 -0.217 0.000 1.340 143 I HN 0.186 nan 8.210 nan 0.000 0.462 144 N N 5.382 124.082 118.700 -0.000 0.000 2.314 144 N HA 0.614 5.366 4.740 0.021 0.000 0.294 144 N C -2.040 173.433 175.510 -0.061 0.000 1.029 144 N CA -0.302 52.751 53.050 0.005 0.000 0.845 144 N CB 2.360 40.846 38.487 -0.003 0.000 1.321 144 N HN 0.327 nan 8.380 nan 0.000 0.481 145 V N 2.932 122.814 119.914 -0.053 0.000 2.540 145 V HA 0.457 4.589 4.120 0.021 0.000 0.302 145 V C -0.342 175.695 176.094 -0.095 0.000 1.035 145 V CA -0.729 61.491 62.300 -0.133 0.000 0.873 145 V CB 1.792 33.503 31.823 -0.186 0.000 0.992 145 V HN 0.587 nan 8.190 nan 0.000 0.428 146 K N 3.031 123.333 120.400 -0.165 0.000 2.259 146 K HA 0.526 4.859 4.320 0.021 0.000 0.252 146 K C -1.644 174.836 176.600 -0.200 0.000 0.936 146 K CA -0.471 55.765 56.287 -0.086 0.000 0.810 146 K CB 2.300 34.767 32.500 -0.055 0.000 1.143 146 K HN 0.580 nan 8.250 nan 0.000 0.427 147 W N 2.682 123.974 121.300 -0.014 0.000 2.391 147 W HA 0.346 5.019 4.660 0.021 0.000 0.311 147 W C -0.102 176.387 176.519 -0.050 0.000 1.087 147 W CA -0.558 56.777 57.345 -0.016 0.000 1.209 147 W CB 1.220 30.688 29.460 0.012 0.000 1.273 147 W HN 0.093 nan 8.180 nan 0.000 0.482 148 K N 4.996 125.480 120.400 0.141 0.000 2.345 148 K HA 0.579 4.912 4.320 0.021 0.000 0.255 148 K C -0.955 175.601 176.600 -0.074 0.000 0.934 148 K CA -0.930 55.363 56.287 0.010 0.000 0.801 148 K CB 2.276 34.746 32.500 -0.049 0.000 1.137 148 K HN 0.416 nan 8.250 nan 0.000 0.424 149 I N 2.458 122.918 120.570 -0.183 0.000 2.389 149 I HA 0.069 4.252 4.170 0.021 0.000 0.288 149 I C -0.367 175.521 176.117 -0.381 0.000 0.999 149 I CA -0.486 60.556 61.300 -0.429 0.000 1.129 149 I CB 1.409 39.111 38.000 -0.497 0.000 1.288 149 I HN 0.602 nan 8.210 nan 0.000 0.444 150 D N 5.603 125.785 120.400 -0.362 0.000 2.701 150 D HA -0.210 4.443 4.640 0.021 0.000 0.235 150 D C 1.151 177.367 176.300 -0.142 0.000 1.155 150 D CA 1.769 55.649 54.000 -0.201 0.000 0.649 150 D CB -0.741 39.993 40.800 -0.110 0.000 1.050 150 D HN 1.145 nan 8.370 nan 0.000 0.425 151 G N -1.543 107.174 108.800 -0.140 0.000 2.217 151 G HA2 -0.267 3.706 3.960 0.021 0.000 0.246 151 G HA3 -0.267 3.706 3.960 0.021 0.000 0.246 151 G C 0.303 175.155 174.900 -0.081 0.000 0.990 151 G CA 0.665 45.708 45.100 -0.095 0.000 0.627 151 G HN 1.186 nan 8.290 nan 0.000 0.522 152 S N -0.285 115.358 115.700 -0.095 0.000 2.536 152 S HA 0.740 5.223 4.470 0.021 0.000 0.298 152 S C -0.154 174.412 174.600 -0.057 0.000 1.083 152 S CA -0.079 58.080 58.200 -0.069 0.000 0.995 152 S CB 2.908 66.072 63.200 -0.060 0.000 1.058 152 S HN 0.581 nan 8.310 nan 0.000 0.488 158 V N 2.031 121.916 119.914 -0.048 0.000 2.370 158 V HA 0.515 4.648 4.120 0.021 0.000 0.283 158 V C -0.052 176.069 176.094 0.046 0.000 1.023 158 V CA -0.820 61.463 62.300 -0.027 0.000 0.857 158 V CB 1.828 33.677 31.823 0.044 0.000 0.985 158 V HN 0.291 nan 8.190 nan 0.000 0.443 159 L N 5.135 126.393 121.223 0.057 0.000 2.287 159 L HA 0.520 4.872 4.340 0.021 0.000 0.287 159 L C -0.121 176.825 176.870 0.127 0.000 1.022 159 L CA 0.029 54.923 54.840 0.089 0.000 0.814 159 L CB 1.425 43.527 42.059 0.072 0.000 1.217 159 L HN 0.726 nan 8.230 nan 0.000 0.420 160 N N 1.691 120.481 118.700 0.150 0.000 2.405 160 N HA 0.440 5.193 4.740 0.021 0.000 0.299 160 N C -0.810 174.809 175.510 0.183 0.000 1.075 160 N CA -0.287 52.840 53.050 0.129 0.000 0.884 160 N CB 2.182 40.759 38.487 0.151 0.000 1.194 160 N HN 0.400 nan 8.380 nan 0.000 0.491 161 S N 1.585 117.344 115.700 0.098 0.000 2.677 161 S HA 0.356 4.838 4.470 0.021 0.000 0.283 161 S C -1.522 173.182 174.600 0.173 0.000 1.159 161 S CA -0.690 57.638 58.200 0.213 0.000 1.001 161 S CB 0.613 63.901 63.200 0.146 0.000 1.032 161 S HN 0.479 nan 8.310 nan 0.000 0.487 162 W N 3.687 125.050 121.300 0.104 0.000 2.438 162 W HA 0.284 4.957 4.660 0.021 0.000 0.324 162 W C 1.000 177.575 176.519 0.093 0.000 1.119 162 W CA -0.849 56.566 57.345 0.117 0.000 1.221 162 W CB 1.566 31.086 29.460 0.100 0.000 1.253 162 W HN 0.739 nan 8.180 nan 0.000 0.555 163 T N -0.775 113.951 114.554 0.287 0.000 2.802 163 T HA 0.025 4.388 4.350 0.021 0.000 0.305 163 T C 0.294 175.153 174.700 0.265 0.000 1.053 163 T CA -0.663 61.551 62.100 0.190 0.000 1.058 163 T CB 0.967 69.886 68.868 0.085 0.000 0.988 163 T HN 0.233 nan 8.240 nan 0.000 0.539 164 D N 0.768 121.266 120.400 0.164 0.000 2.362 164 D HA 0.033 4.685 4.640 0.021 0.000 0.238 164 D C 0.518 176.861 176.300 0.072 0.000 1.212 164 D CA 0.042 54.131 54.000 0.148 0.000 0.902 164 D CB 0.427 41.270 40.800 0.072 0.000 1.180 164 D HN 0.653 nan 8.370 nan 0.000 0.445 165 Q N 0.654 120.432 119.800 -0.037 0.000 2.349 165 Q HA -0.055 4.298 4.340 0.021 0.000 0.287 165 Q C -0.639 175.235 176.000 -0.209 0.000 1.044 165 Q CA 0.049 55.620 55.803 -0.386 0.000 0.918 165 Q CB 0.549 29.032 28.738 -0.426 0.000 1.242 165 Q HN 0.292 nan 8.270 nan 0.000 0.405 166 D N 0.815 121.073 120.400 -0.237 0.000 2.390 166 D HA 0.018 4.671 4.640 0.021 0.000 0.249 166 D C 0.207 176.442 176.300 -0.109 0.000 1.144 166 D CA 0.247 54.164 54.000 -0.139 0.000 0.880 166 D CB 0.861 41.581 40.800 -0.133 0.000 1.182 166 D HN 0.463 nan 8.370 nan 0.000 0.451 167 S N 2.976 118.636 115.700 -0.067 0.000 2.515 167 S HA -0.089 4.394 4.470 0.021 0.000 0.231 167 S C 1.495 176.071 174.600 -0.039 0.000 0.987 167 S CA 0.449 58.624 58.200 -0.042 0.000 0.936 167 S CB 0.033 63.221 63.200 -0.021 0.000 0.766 167 S HN 0.536 nan 8.310 nan 0.000 0.528 168 K N 1.233 121.604 120.400 -0.049 0.000 2.225 168 K HA -0.014 4.319 4.320 0.021 0.000 0.204 168 K C 0.883 177.449 176.600 -0.056 0.000 1.047 168 K CA 1.238 57.499 56.287 -0.042 0.000 0.970 168 K CB 0.140 32.620 32.500 -0.034 0.000 0.939 168 K HN 0.271 nan 8.250 nan 0.000 0.472 169 D N -0.830 119.528 120.400 -0.070 0.000 2.398 169 D HA 0.080 4.732 4.640 0.021 0.000 0.210 169 D C -0.207 176.023 176.300 -0.117 0.000 1.094 169 D CA 0.142 54.095 54.000 -0.078 0.000 0.839 169 D CB 0.679 41.445 40.800 -0.058 0.000 0.963 169 D HN 0.096 nan 8.370 nan 0.000 0.506 170 S N -0.833 114.781 115.700 -0.143 0.000 3.476 170 S HA -0.192 4.291 4.470 0.021 0.000 0.309 170 S C 0.591 175.047 174.600 -0.239 0.000 1.222 170 S CA 1.071 59.148 58.200 -0.204 0.000 0.922 170 S CB -2.723 60.343 63.200 -0.224 0.000 1.023 170 S HN 0.844 nan 8.310 nan 0.000 0.591 171 T N -1.107 113.327 114.554 -0.201 0.000 2.902 171 T HA 0.697 5.059 4.350 0.021 0.000 0.280 171 T C -0.200 174.263 174.700 -0.394 0.000 0.992 171 T CA -0.567 61.429 62.100 -0.174 0.000 1.015 171 T CB 0.859 69.668 68.868 -0.099 0.000 1.044 171 T HN 0.193 nan 8.240 nan 0.000 0.520 172 Y N -0.271 119.853 120.300 -0.293 0.000 2.457 172 Y HA 0.613 5.176 4.550 0.022 0.000 0.333 172 Y C 0.700 176.114 175.900 -0.810 0.000 1.119 172 Y CA -0.744 57.083 58.100 -0.455 0.000 1.143 172 Y CB 2.336 40.519 38.460 -0.462 0.000 1.230 172 Y HN 0.765 nan 8.280 nan 0.000 0.469 173 S N 3.063 118.611 115.700 -0.253 0.000 2.599 173 S HA 0.669 5.151 4.470 0.021 0.000 0.294 173 S C -1.301 173.304 174.600 0.009 0.000 1.094 173 S CA -0.899 57.217 58.200 -0.140 0.000 0.931 173 S CB 2.010 65.161 63.200 -0.081 0.000 1.093 173 S HN 0.592 nan 8.310 nan 0.000 0.488 174 M N 2.067 121.718 119.600 0.085 0.000 2.433 174 M HA 0.505 4.998 4.480 0.021 0.000 0.290 174 M C -1.519 174.744 176.300 -0.063 0.000 1.173 174 M CA -0.338 54.835 55.300 -0.212 0.000 0.905 174 M CB 2.117 34.297 32.600 -0.699 0.000 1.692 174 M HN 0.674 nan 8.290 nan 0.000 0.462 175 S N 1.792 117.471 115.700 -0.034 0.000 2.501 175 S HA 0.683 5.166 4.470 0.021 0.000 0.301 175 S C -1.067 173.607 174.600 0.123 0.000 1.096 175 S CA -0.323 57.992 58.200 0.192 0.000 1.063 175 S CB 1.372 64.724 63.200 0.253 0.000 1.042 175 S HN 0.698 nan 8.310 nan 0.000 0.494 176 S N 2.661 118.503 115.700 0.237 0.000 2.561 176 S HA 0.658 5.140 4.470 0.021 0.000 0.303 176 S C -1.123 173.734 174.600 0.428 0.000 1.110 176 S CA -0.449 57.937 58.200 0.310 0.000 1.034 176 S CB 1.087 64.502 63.200 0.358 0.000 1.010 176 S HN 0.715 nan 8.310 nan 0.000 0.482 177 T N 5.109 119.816 114.554 0.255 0.000 2.809 177 T HA 0.467 4.829 4.350 0.021 0.000 0.284 177 T C -1.022 173.595 174.700 -0.138 0.000 0.992 177 T CA -0.417 61.738 62.100 0.092 0.000 0.957 177 T CB 1.075 69.981 68.868 0.064 0.000 0.942 177 T HN 0.521 nan 8.240 nan 0.000 0.439 178 L N 3.924 124.872 121.223 -0.458 0.000 2.287 178 L HA 0.621 4.973 4.340 0.021 0.000 0.287 178 L C -0.341 176.321 176.870 -0.346 0.000 1.022 178 L CA 0.153 54.620 54.840 -0.623 0.000 0.814 178 L CB 1.151 42.421 42.059 -1.314 0.000 1.217 178 L HN 0.561 nan 8.230 nan 0.000 0.420 179 T N 6.474 120.899 114.554 -0.216 0.000 2.779 179 T HA 0.649 5.012 4.350 0.021 0.000 0.280 179 T C -0.235 174.402 174.700 -0.105 0.000 0.987 179 T CA -0.306 61.706 62.100 -0.147 0.000 0.966 179 T CB 0.862 69.671 68.868 -0.098 0.000 0.933 179 T HN 0.461 nan 8.240 nan 0.000 0.442 180 L N 2.047 123.218 121.223 -0.088 0.000 2.279 180 L HA 0.647 4.999 4.340 0.021 0.000 0.262 180 L C 0.999 177.861 176.870 -0.014 0.000 1.019 180 L CA -1.294 53.537 54.840 -0.015 0.000 0.823 180 L CB 1.929 44.029 42.059 0.068 0.000 1.358 180 L HN 0.648 nan 8.230 nan 0.000 0.432 181 T N -3.046 111.525 114.554 0.028 0.000 2.828 181 T HA 0.140 4.502 4.350 0.021 0.000 0.290 181 T C 0.781 175.517 174.700 0.060 0.000 1.019 181 T CA -0.533 61.584 62.100 0.027 0.000 1.031 181 T CB 1.491 70.380 68.868 0.036 0.000 1.001 181 T HN 0.702 nan 8.240 nan 0.000 0.531 182 K N 0.497 120.924 120.400 0.046 0.000 2.026 182 K HA -0.172 4.161 4.320 0.021 0.000 0.208 182 K C 1.549 178.233 176.600 0.139 0.000 1.048 182 K CA 1.834 58.177 56.287 0.093 0.000 0.929 182 K CB -0.424 32.108 32.500 0.053 0.000 0.713 182 K HN 0.623 nan 8.250 nan 0.000 0.439 183 D N 0.615 121.068 120.400 0.088 0.000 2.116 183 D HA -0.202 4.451 4.640 0.021 0.000 0.193 183 D C 1.874 178.232 176.300 0.096 0.000 0.998 183 D CA 1.420 55.464 54.000 0.074 0.000 0.836 183 D CB -0.252 40.577 40.800 0.048 0.000 0.951 183 D HN 0.317 nan 8.370 nan 0.000 0.449 184 E N -0.338 119.936 120.200 0.124 0.000 2.051 184 E HA -0.190 4.173 4.350 0.021 0.000 0.192 184 E C 2.032 178.800 176.600 0.280 0.000 0.991 184 E CA 0.811 57.316 56.400 0.175 0.000 0.799 184 E CB -0.623 29.174 29.700 0.163 0.000 0.748 184 E HN 0.379 nan 8.360 nan 0.000 0.449 185 Y N 1.529 121.915 120.300 0.143 0.000 2.151 185 Y HA -0.193 4.370 4.550 0.021 0.000 0.284 185 Y C 1.718 177.740 175.900 0.204 0.000 1.166 185 Y CA 2.238 60.446 58.100 0.180 0.000 1.163 185 Y CB -0.121 38.356 38.460 0.029 0.000 0.974 185 Y HN 0.159 nan 8.280 nan 0.000 0.511 186 E N -0.584 119.687 120.200 0.118 0.000 2.478 186 E HA -0.112 4.250 4.350 0.021 0.000 0.198 186 E C 1.948 178.507 176.600 -0.069 0.000 1.046 186 E CA 0.244 56.640 56.400 -0.007 0.000 0.870 186 E CB -0.008 29.723 29.700 0.051 0.000 0.818 186 E HN 0.502 nan 8.360 nan 0.000 0.527 187 R N -0.163 120.276 120.500 -0.103 0.000 2.275 187 R HA 0.068 4.420 4.340 0.021 0.000 0.199 187 R C 0.464 176.408 176.300 -0.594 0.000 0.989 187 R CA 0.524 56.408 56.100 -0.360 0.000 1.016 187 R CB 0.291 30.293 30.300 -0.497 0.000 0.918 187 R HN 0.143 nan 8.270 nan 0.000 0.473 188 H N -1.870 117.179 119.070 -0.034 0.000 2.865 188 H HA 0.171 4.740 4.556 0.021 0.000 0.372 188 H C -0.080 175.193 175.328 -0.092 0.000 1.173 188 H CA -0.701 55.288 56.048 -0.099 0.000 1.147 188 H CB 1.833 31.487 29.762 -0.180 0.000 1.805 188 H HN -0.063 nan 8.280 nan 0.000 0.553 189 N N 0.205 118.892 118.700 -0.022 0.000 2.591 189 N HA -0.064 4.689 4.740 0.021 0.000 0.200 189 N C 0.080 175.556 175.510 -0.056 0.000 1.040 189 N CA 0.221 53.266 53.050 -0.008 0.000 0.911 189 N CB 0.707 39.185 38.487 -0.015 0.000 1.259 189 N HN 0.293 nan 8.380 nan 0.000 0.438 190 S N 0.015 115.574 115.700 -0.235 0.000 2.475 190 S HA 0.334 4.817 4.470 0.021 0.000 0.281 190 S C -1.486 172.727 174.600 -0.645 0.000 1.198 190 S CA -0.453 57.570 58.200 -0.296 0.000 1.063 190 S CB 0.050 63.126 63.200 -0.207 0.000 0.972 190 S HN 0.209 nan 8.310 nan 0.000 0.486 191 Y N 2.535 122.566 120.300 -0.449 0.000 2.350 191 Y HA 0.446 5.009 4.550 0.021 0.000 0.338 191 Y C 0.463 176.195 175.900 -0.279 0.000 0.961 191 Y CA -0.636 57.237 58.100 -0.377 0.000 1.100 191 Y CB 2.355 40.417 38.460 -0.664 0.000 1.179 191 Y HN 0.475 nan 8.280 nan 0.000 0.454 192 T N 2.924 117.492 114.554 0.024 0.000 2.921 192 T HA 0.439 4.802 4.350 0.021 0.000 0.297 192 T C -1.066 173.517 174.700 -0.196 0.000 1.013 192 T CA -0.717 61.339 62.100 -0.075 0.000 0.990 192 T CB 0.514 69.319 68.868 -0.106 0.000 1.023 192 T HN 0.768 nan 8.240 nan 0.000 0.447 193 c N 2.377 120.717 118.600 -0.433 0.000 2.417 193 c HA 0.842 5.424 4.570 0.021 0.000 0.324 193 c C -0.428 173.401 174.090 -0.435 0.000 1.240 193 c CA -0.797 55.062 56.329 -0.784 0.000 1.632 193 c CB 0.395 42.119 42.510 -1.310 0.000 2.241 193 c HN 0.913 nan 8.230 nan 0.000 0.499 194 E N 1.993 121.966 120.200 -0.378 0.000 2.216 194 E HA 0.586 4.949 4.350 0.021 0.000 0.260 194 E C -0.684 175.788 176.600 -0.214 0.000 0.880 194 E CA -0.326 55.935 56.400 -0.230 0.000 0.765 194 E CB 2.087 31.689 29.700 -0.164 0.000 1.174 194 E HN 0.966 nan 8.360 nan 0.000 0.417 195 A N 2.783 125.496 122.820 -0.179 0.000 2.260 195 A HA 0.509 4.842 4.320 0.021 0.000 0.314 195 A C -0.260 177.260 177.584 -0.106 0.000 1.257 195 A CA -0.499 51.438 52.037 -0.166 0.000 0.871 195 A CB 0.789 19.673 19.000 -0.193 0.000 1.166 195 A HN 0.465 nan 8.150 nan 0.000 0.522 196 T N 3.362 117.867 114.554 -0.082 0.000 2.770 196 T HA 0.465 4.828 4.350 0.021 0.000 0.283 196 T C -0.531 174.170 174.700 0.001 0.000 0.988 196 T CA -0.101 61.976 62.100 -0.037 0.000 0.957 196 T CB 0.287 69.132 68.868 -0.038 0.000 0.930 196 T HN 0.720 nan 8.240 nan 0.000 0.443 197 H N 2.212 121.223 119.070 -0.098 0.000 2.821 197 H HA 0.280 4.849 4.556 0.021 0.000 0.373 197 H C 0.875 176.182 175.328 -0.036 0.000 1.165 197 H CA -0.832 55.161 56.048 -0.091 0.000 1.154 197 H CB 1.880 31.568 29.762 -0.122 0.000 1.765 197 H HN 0.651 nan 8.280 nan 0.000 0.549 198 K N 0.622 120.696 120.400 -0.543 0.000 2.360 198 K HA -0.102 4.231 4.320 0.021 0.000 0.201 198 K C 1.191 177.729 176.600 -0.104 0.000 1.046 198 K CA 1.832 57.954 56.287 -0.275 0.000 0.945 198 K CB -0.170 32.163 32.500 -0.279 0.000 0.750 198 K HN 0.520 nan 8.250 nan 0.000 0.464 199 T N -2.060 112.507 114.554 0.022 0.000 2.929 199 T HA -0.086 4.277 4.350 0.021 0.000 0.271 199 T C 0.924 175.680 174.700 0.093 0.000 1.085 199 T CA 0.780 62.973 62.100 0.155 0.000 1.125 199 T CB -0.055 69.003 68.868 0.317 0.000 0.874 199 T HN 0.207 nan 8.240 nan 0.000 0.494 200 S N -0.045 115.695 115.700 0.065 0.000 2.536 200 S HA 0.458 4.941 4.470 0.021 0.000 0.271 200 S C 0.932 175.539 174.600 0.011 0.000 1.134 200 S CA -0.135 58.086 58.200 0.035 0.000 0.897 200 S CB 1.744 64.965 63.200 0.036 0.000 1.094 200 S HN 0.388 nan 8.310 nan 0.000 0.473 201 T N 0.547 115.103 114.554 0.003 0.000 3.055 201 T HA 0.142 4.505 4.350 0.021 0.000 0.265 201 T C 0.603 175.298 174.700 -0.009 0.000 1.111 201 T CA 0.408 62.504 62.100 -0.006 0.000 1.118 201 T CB -0.176 68.688 68.868 -0.007 0.000 0.909 201 T HN 0.337 nan 8.240 nan 0.000 0.501 202 S N 3.746 119.443 115.700 -0.005 0.000 2.439 202 S HA 0.443 4.926 4.470 0.021 0.000 0.282 202 S C -2.438 172.152 174.600 -0.016 0.000 1.170 202 S CA -1.084 57.109 58.200 -0.011 0.000 1.054 202 S CB 0.942 64.137 63.200 -0.008 0.000 0.956 202 S HN 0.325 nan 8.310 nan 0.000 0.490 203 P HA 0.143 nan 4.420 nan 0.000 0.267 203 P C -0.731 176.540 177.300 -0.048 0.000 1.200 203 P CA -0.404 62.671 63.100 -0.043 0.000 0.772 203 P CB 0.268 31.934 31.700 -0.057 0.000 0.855 204 I N 2.534 123.069 120.570 -0.060 0.000 2.352 204 I HA 0.121 4.304 4.170 0.021 0.000 0.290 204 I C -0.042 176.021 176.117 -0.091 0.000 1.036 204 I CA -0.079 61.182 61.300 -0.064 0.000 1.336 204 I CB 0.573 38.534 38.000 -0.064 0.000 1.407 204 I HN 0.005 nan 8.210 nan 0.000 0.497 205 V N 7.173 127.038 119.914 -0.082 0.000 2.409 205 V HA 0.533 4.666 4.120 0.021 0.000 0.291 205 V C 0.027 176.066 176.094 -0.092 0.000 1.020 205 V CA -0.833 61.408 62.300 -0.098 0.000 0.848 205 V CB 1.493 33.268 31.823 -0.080 0.000 0.990 205 V HN 0.509 nan 8.190 nan 0.000 0.430 206 K N 2.524 122.853 120.400 -0.117 0.000 2.324 206 K HA 0.782 5.115 4.320 0.021 0.000 0.253 206 K C -0.703 175.850 176.600 -0.077 0.000 0.932 206 K CA -0.407 55.825 56.287 -0.093 0.000 0.799 206 K CB 2.311 34.744 32.500 -0.113 0.000 1.154 206 K HN 0.655 nan 8.250 nan 0.000 0.425 207 S N 2.027 117.714 115.700 -0.022 0.000 2.556 207 S HA 0.817 5.299 4.470 0.021 0.000 0.271 207 S C -1.658 173.010 174.600 0.114 0.000 1.135 207 S CA -0.788 57.405 58.200 -0.011 0.000 0.858 207 S CB 0.679 63.849 63.200 -0.051 0.000 1.114 207 S HN 0.455 nan 8.310 nan 0.000 0.468 208 F N 1.276 121.279 119.950 0.089 0.000 2.613 208 F HA 0.734 5.274 4.527 0.021 0.000 0.314 208 F C -0.838 175.045 175.800 0.139 0.000 1.075 208 F CA -0.996 57.059 58.000 0.091 0.000 0.945 208 F CB 1.176 40.228 39.000 0.087 0.000 1.310 208 F HN 0.355 nan 8.300 nan 0.000 0.467 209 N N 2.084 120.955 118.700 0.284 0.000 2.372 209 N HA 0.339 5.091 4.740 0.021 0.000 0.291 209 N C 0.491 176.196 175.510 0.325 0.000 1.024 209 N CA -0.722 52.445 53.050 0.196 0.000 0.873 209 N CB 2.418 40.961 38.487 0.093 0.000 1.206 209 N HN 0.699 nan 8.380 nan 0.000 0.486 210 R N 1.301 121.976 120.500 0.291 0.000 2.139 210 R HA -0.195 4.158 4.340 0.021 0.000 0.243 210 R C 1.248 177.629 176.300 0.134 0.000 1.145 210 R CA 1.789 58.027 56.100 0.230 0.000 0.976 210 R CB -0.183 30.165 30.300 0.080 0.000 0.866 210 R HN 0.694 nan 8.270 nan 0.000 0.449 211 N N 0.383 119.141 118.700 0.097 0.000 2.453 211 N HA -0.159 4.594 4.740 0.021 0.000 0.183 211 N C 0.871 176.420 175.510 0.066 0.000 1.041 211 N CA 1.115 54.202 53.050 0.063 0.000 0.900 211 N CB 0.035 38.547 38.487 0.042 0.000 0.961 211 N HN 0.319 nan 8.380 nan 0.000 0.443 212 E N -0.616 119.640 120.200 0.094 0.000 2.474 212 E HA 0.137 4.500 4.350 0.021 0.000 0.195 212 E C 0.082 176.725 176.600 0.072 0.000 1.039 212 E CA -0.416 56.032 56.400 0.080 0.000 0.881 212 E CB 0.245 30.001 29.700 0.094 0.000 0.970 212 E HN 0.338 nan 8.360 nan 0.000 0.486 213 C N 0.000 119.348 119.300 0.080 0.000 2.653 213 C HA 0.000 4.473 4.460 0.021 0.000 0.325 213 C CA 0.000 59.045 59.018 0.045 0.000 1.963 213 C CB 0.000 27.771 27.740 0.051 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568