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 2xtg_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.922 175.900 0.037 0.000 1.272 3 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 3 Y CB 0.000 38.493 38.460 0.056 0.000 1.050 4 R N 0.980 121.595 120.500 0.191 0.000 2.987 4 R HA 0.795 5.135 4.340 0.000 0.000 0.248 4 R C -1.759 174.604 176.300 0.105 0.000 1.264 4 R CA -1.156 55.006 56.100 0.103 0.000 1.026 4 R CB 2.389 32.715 30.300 0.045 0.000 1.286 4 R HN 0.781 nan 8.270 nan 0.000 0.483 5 L N 1.234 122.482 121.223 0.042 0.000 3.586 5 L HA 0.172 4.512 4.340 0.000 0.000 0.267 5 L C -1.416 175.397 176.870 -0.094 0.000 0.980 5 L CA -0.503 54.350 54.840 0.022 0.000 1.199 5 L CB 1.712 43.827 42.059 0.094 0.000 1.946 5 L HN 0.485 nan 8.230 nan 0.000 0.595 6 K N 3.224 123.544 120.400 -0.134 0.000 2.349 6 K HA 0.703 5.023 4.320 0.000 0.000 0.288 6 K C -0.294 175.932 176.600 -0.623 0.000 1.058 6 K CA 0.344 56.450 56.287 -0.303 0.000 0.953 6 K CB 1.192 33.577 32.500 -0.192 0.000 0.997 6 K HN 0.572 nan 8.250 nan 0.000 0.477 7 A N 3.832 126.179 122.820 -0.790 0.000 2.430 7 A HA 0.764 5.084 4.320 0.000 0.000 0.300 7 A C -1.674 175.237 177.584 -1.122 0.000 1.124 7 A CA -0.691 50.792 52.037 -0.923 0.000 0.766 7 A CB 0.741 19.415 19.000 -0.544 0.000 1.328 7 A HN 0.633 nan 8.150 nan 0.000 0.424 8 Y N -1.214 118.930 120.300 -0.260 0.000 2.615 8 Y HA 0.589 5.139 4.550 0.000 0.000 0.341 8 Y C -0.898 175.151 175.900 0.248 0.000 1.089 8 Y CA -1.155 56.875 58.100 -0.117 0.000 1.049 8 Y CB 0.812 39.163 38.460 -0.181 0.000 1.296 8 Y HN 0.559 nan 8.280 nan 0.000 0.470 9 Y N 1.200 121.633 120.300 0.221 0.000 2.336 9 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 9 Y C 0.461 176.520 175.900 0.266 0.000 1.211 9 Y CA -1.302 56.907 58.100 0.181 0.000 1.346 9 Y CB 0.698 39.227 38.460 0.115 0.000 1.271 9 Y HN 0.416 nan 8.280 nan 0.000 0.538 10 R N 1.559 122.263 120.500 0.339 0.000 2.514 10 R HA 0.260 4.600 4.340 0.000 0.000 0.301 10 R C 0.045 176.409 176.300 0.107 0.000 0.962 10 R CA -0.466 55.742 56.100 0.181 0.000 0.882 10 R CB 1.092 31.463 30.300 0.119 0.000 1.143 10 R HN 0.653 nan 8.270 nan 0.000 0.452 11 E N 1.637 121.874 120.200 0.062 0.000 2.152 11 E HA 0.097 4.447 4.350 0.000 0.000 0.192 11 E C 0.474 177.088 176.600 0.024 0.000 0.983 11 E CA 1.056 57.483 56.400 0.044 0.000 0.818 11 E CB 0.265 29.980 29.700 0.025 0.000 0.758 11 E HN 0.934 nan 8.360 nan 0.000 0.467 12 G N 0.814 109.620 108.800 0.011 0.000 2.842 12 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 12 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 12 G C -0.761 174.135 174.900 -0.006 0.000 1.135 12 G CA -0.364 44.740 45.100 0.006 0.000 1.048 12 G HN 0.111 nan 8.290 nan 0.000 0.530 13 E N 0.751 120.937 120.200 -0.023 0.000 2.361 13 E HA 0.402 4.752 4.350 0.000 0.000 0.270 13 E C -0.002 176.573 176.600 -0.041 0.000 0.911 13 E CA -0.954 55.430 56.400 -0.028 0.000 0.818 13 E CB 1.037 30.721 29.700 -0.026 0.000 1.332 13 E HN 0.525 nan 8.360 nan 0.000 0.402 14 K N 1.511 121.893 120.400 -0.029 0.000 3.851 14 K HA -0.114 4.206 4.320 0.000 0.000 0.284 14 K C -2.135 174.444 176.600 -0.036 0.000 1.048 14 K CA 0.187 56.456 56.287 -0.030 0.000 0.862 14 K CB -0.888 31.591 32.500 -0.035 0.000 1.439 14 K HN 0.383 nan 8.250 nan 0.000 0.446 15 P HA -0.215 nan 4.420 nan 0.000 0.229 15 P C 0.692 177.986 177.300 -0.009 0.000 1.150 15 P CA 1.573 64.666 63.100 -0.012 0.000 0.765 15 P CB 0.231 31.943 31.700 0.020 0.000 0.783 16 S N -1.301 114.390 115.700 -0.015 0.000 2.503 16 S HA 0.279 4.750 4.470 0.000 0.000 0.215 16 S C 2.061 176.648 174.600 -0.020 0.000 1.003 16 S CA 0.329 58.522 58.200 -0.012 0.000 0.910 16 S CB -0.666 62.529 63.200 -0.008 0.000 0.790 16 S HN 0.087 nan 8.310 nan 0.000 0.514 17 A N 1.450 124.250 122.820 -0.033 0.000 2.125 17 A HA 0.178 4.498 4.320 0.000 0.000 0.219 17 A C 1.886 179.439 177.584 -0.051 0.000 1.156 17 A CA 1.007 53.020 52.037 -0.040 0.000 0.671 17 A CB -0.561 18.411 19.000 -0.047 0.000 0.794 17 A HN 0.452 nan 8.150 nan 0.000 0.459 18 L N -0.742 120.441 121.223 -0.066 0.000 2.127 18 L HA 0.052 4.392 4.340 0.000 0.000 0.203 18 L C 2.502 179.361 176.870 -0.018 0.000 1.080 18 L CA 1.350 56.136 54.840 -0.091 0.000 0.768 18 L CB -0.846 41.116 42.059 -0.162 0.000 0.924 18 L HN 0.280 nan 8.230 nan 0.000 0.444 19 R N 0.448 120.946 120.500 -0.003 0.000 2.070 19 R HA -0.166 4.174 4.340 0.000 0.000 0.232 19 R C 2.318 178.629 176.300 0.017 0.000 1.138 19 R CA 1.721 57.831 56.100 0.016 0.000 0.936 19 R CB -0.666 29.641 30.300 0.012 0.000 0.839 19 R HN 0.412 nan 8.270 nan 0.000 0.429 20 R N 1.166 121.669 120.500 0.006 0.000 2.119 20 R HA -0.141 4.199 4.340 0.000 0.000 0.246 20 R C 2.256 178.563 176.300 0.011 0.000 1.146 20 R CA 1.679 57.783 56.100 0.007 0.000 0.962 20 R CB -0.793 29.507 30.300 -0.000 0.000 0.863 20 R HN 0.194 nan 8.270 nan 0.000 0.442 21 A N 0.142 122.964 122.820 0.003 0.000 1.851 21 A HA 0.024 4.344 4.320 0.000 0.000 0.216 21 A C 2.203 179.807 177.584 0.032 0.000 1.195 21 A CA 2.135 54.175 52.037 0.005 0.000 0.622 21 A CB -0.781 18.208 19.000 -0.018 0.000 0.831 21 A HN 0.703 nan 8.150 nan 0.000 0.444 22 G N -2.632 106.199 108.800 0.052 0.000 3.743 22 G HA2 0.045 4.005 3.960 0.000 0.000 0.220 22 G HA3 0.045 4.005 3.960 0.000 0.000 0.220 22 G C 0.112 175.073 174.900 0.103 0.000 0.914 22 G CA 0.109 45.250 45.100 0.069 0.000 0.851 22 G HN 0.517 nan 8.290 nan 0.000 0.573 23 K N 0.488 120.976 120.400 0.146 0.000 2.118 23 K HA 0.730 5.050 4.320 0.000 0.000 0.254 23 K C -0.618 176.091 176.600 0.182 0.000 0.961 23 K CA -0.751 55.675 56.287 0.232 0.000 0.876 23 K CB 2.677 35.486 32.500 0.516 0.000 1.077 23 K HN 0.097 nan 8.250 nan 0.000 0.440 24 L N 4.402 125.710 121.223 0.143 0.000 2.257 24 L HA 0.353 4.693 4.340 0.000 0.000 0.290 24 L C -2.263 174.640 176.870 0.054 0.000 1.044 24 L CA -2.083 52.770 54.840 0.022 0.000 0.810 24 L CB 1.074 43.051 42.059 -0.137 0.000 1.193 24 L HN 0.424 nan 8.230 nan 0.000 0.425 25 P HA 0.148 nan 4.420 nan 0.000 0.267 25 P C -0.510 176.738 177.300 -0.087 0.000 1.205 25 P CA 0.062 63.196 63.100 0.057 0.000 0.765 25 P CB 1.467 33.215 31.700 0.080 0.000 0.828 26 G N 1.460 110.220 108.800 -0.066 0.000 3.211 26 G HA2 0.645 4.605 3.960 0.000 0.000 0.167 26 G HA3 0.645 4.605 3.960 0.000 0.000 0.167 26 G C -0.979 173.796 174.900 -0.209 0.000 1.212 26 G CA -0.929 44.056 45.100 -0.193 0.000 0.928 26 G HN 0.578 nan 8.290 nan 0.000 0.607 27 V N -0.362 119.520 119.914 -0.054 0.000 2.616 27 V HA 0.368 4.488 4.120 0.000 0.000 0.242 27 V C -1.661 174.420 176.094 -0.022 0.000 1.883 27 V CA -0.279 62.019 62.300 -0.003 0.000 0.754 27 V CB 0.848 32.725 31.823 0.090 0.000 1.299 27 V HN 1.217 nan 8.190 nan 0.000 0.524 28 M N 7.686 127.235 119.600 -0.084 0.000 2.662 28 M HA 1.078 5.558 4.480 0.000 0.000 0.310 28 M C -0.539 175.700 176.300 -0.101 0.000 1.204 28 M CA -0.166 55.012 55.300 -0.202 0.000 0.891 28 M CB 1.682 34.226 32.600 -0.093 0.000 1.732 28 M HN 1.193 nan 8.290 nan 0.000 0.467 29 Y N -2.638 117.761 120.300 0.166 0.000 2.952 29 Y HA 0.787 5.337 4.550 0.000 0.000 0.333 29 Y C -1.454 174.595 175.900 0.248 0.000 1.505 29 Y CA -1.409 56.775 58.100 0.139 0.000 1.102 29 Y CB 0.429 38.935 38.460 0.077 0.000 2.289 29 Y HN 1.195 nan 8.280 nan 0.000 0.401 30 N N -0.686 118.355 118.700 0.568 0.000 4.387 30 N HA 0.013 4.753 4.740 0.000 0.000 0.221 30 N C -0.616 174.988 175.510 0.157 0.000 1.261 30 N CA -0.298 53.060 53.050 0.514 0.000 0.772 30 N CB 0.615 39.352 38.487 0.416 0.000 1.524 30 N HN 0.828 nan 8.380 nan 0.000 0.440 31 R N -0.344 120.154 120.500 -0.002 0.000 2.316 31 R HA -0.075 4.265 4.340 0.000 0.000 0.232 31 R C 0.927 177.062 176.300 -0.275 0.000 1.137 31 R CA 1.548 57.523 56.100 -0.209 0.000 1.012 31 R CB -0.626 29.465 30.300 -0.349 0.000 0.859 31 R HN 0.510 nan 8.270 nan 0.000 0.474 32 H N -0.566 118.558 119.070 0.089 0.000 2.329 32 H HA 0.280 4.837 4.556 0.000 0.000 0.285 32 H C 0.065 175.430 175.328 0.062 0.000 1.062 32 H CA -0.011 56.074 56.048 0.061 0.000 1.511 32 H CB -0.247 29.546 29.762 0.052 0.000 1.471 32 H HN 0.026 nan 8.280 nan 0.000 0.613 33 L N 2.165 123.515 121.223 0.212 0.000 2.342 33 L HA 0.364 4.704 4.340 0.000 0.000 0.271 33 L C -0.364 176.596 176.870 0.151 0.000 1.008 33 L CA -0.589 54.335 54.840 0.140 0.000 0.818 33 L CB 1.734 43.857 42.059 0.106 0.000 1.296 33 L HN 0.322 nan 8.230 nan 0.000 0.427 34 N N 3.561 122.330 118.700 0.116 0.000 2.430 34 N HA 0.425 5.165 4.740 0.000 0.000 0.290 34 N C -1.577 173.960 175.510 0.046 0.000 1.063 34 N CA -0.600 52.542 53.050 0.153 0.000 0.883 34 N CB 1.806 40.407 38.487 0.191 0.000 1.465 34 N HN 0.473 nan 8.380 nan 0.000 0.493 35 R N 1.900 122.390 120.500 -0.016 0.000 2.670 35 R HA 0.300 4.640 4.340 0.000 0.000 0.289 35 R C -0.245 176.002 176.300 -0.088 0.000 0.965 35 R CA -0.644 55.385 56.100 -0.118 0.000 0.899 35 R CB 1.932 32.050 30.300 -0.303 0.000 1.173 35 R HN 0.657 nan 8.270 nan 0.000 0.456 36 K N 1.246 121.609 120.400 -0.062 0.000 2.339 36 K HA 0.351 4.671 4.320 0.000 0.000 0.286 36 K C 0.403 177.006 176.600 0.006 0.000 1.050 36 K CA -0.526 55.760 56.287 -0.002 0.000 0.956 36 K CB 0.869 33.391 32.500 0.037 0.000 0.990 36 K HN 0.363 nan 8.250 nan 0.000 0.475 37 V N 0.510 120.440 119.914 0.027 0.000 3.105 37 V HA 0.761 4.881 4.120 0.000 0.000 0.311 37 V C -1.487 174.731 176.094 0.207 0.000 1.282 37 V CA -0.931 61.422 62.300 0.089 0.000 1.065 37 V CB 1.250 33.024 31.823 -0.083 0.000 1.136 37 V HN 1.007 nan 8.190 nan 0.000 0.469 38 Y N -0.200 120.096 120.300 -0.007 0.000 2.573 38 Y HA 0.830 5.380 4.550 0.000 0.000 0.328 38 Y C -1.359 174.549 175.900 0.013 0.000 1.170 38 Y CA -0.651 57.454 58.100 0.008 0.000 1.078 38 Y CB 0.948 39.445 38.460 0.062 0.000 1.341 38 Y HN 1.203 nan 8.280 nan 0.000 0.459 39 V N -0.262 119.594 119.914 -0.096 0.000 3.102 39 V HA 0.604 4.724 4.120 0.000 0.000 0.312 39 V C -0.803 175.295 176.094 0.005 0.000 1.135 39 V CA -0.797 61.405 62.300 -0.163 0.000 1.022 39 V CB 1.990 33.764 31.823 -0.082 0.000 1.056 39 V HN 0.986 nan 8.190 nan 0.000 0.436 40 D N 0.064 120.492 120.400 0.048 0.000 2.344 40 D HA 0.358 4.998 4.640 0.000 0.000 0.244 40 D C 0.801 177.183 176.300 0.136 0.000 1.134 40 D CA -0.136 53.934 54.000 0.117 0.000 0.930 40 D CB 1.884 42.757 40.800 0.122 0.000 1.175 40 D HN 0.607 nan 8.370 nan 0.000 0.437 41 L N 2.384 123.688 121.223 0.134 0.000 1.971 41 L HA -0.128 4.212 4.340 0.000 0.000 0.208 41 L C 2.601 179.591 176.870 0.199 0.000 1.083 41 L CA 0.641 55.582 54.840 0.168 0.000 0.753 41 L CB -0.736 41.399 42.059 0.127 0.000 0.893 41 L HN 0.372 nan 8.230 nan 0.000 0.436 42 V N 1.230 121.229 119.914 0.141 0.000 2.258 42 V HA -0.450 3.670 4.120 0.000 0.000 0.259 42 V C 2.371 178.543 176.094 0.130 0.000 1.076 42 V CA 2.891 65.262 62.300 0.118 0.000 1.084 42 V CB -0.607 31.270 31.823 0.090 0.000 0.706 42 V HN 0.800 nan 8.190 nan 0.000 0.461 43 E N -1.448 118.833 120.200 0.136 0.000 2.418 43 E HA -0.172 4.178 4.350 0.000 0.000 0.197 43 E C 1.928 178.637 176.600 0.181 0.000 1.026 43 E CA 1.496 57.974 56.400 0.130 0.000 0.862 43 E CB -0.430 29.334 29.700 0.106 0.000 0.799 43 E HN 0.775 nan 8.360 nan 0.000 0.518 44 F N 1.502 121.501 119.950 0.081 0.000 2.530 44 F HA 0.096 4.623 4.527 0.000 0.000 0.292 44 F C 1.633 177.511 175.800 0.129 0.000 1.109 44 F CA 0.480 58.539 58.000 0.099 0.000 1.450 44 F CB 0.367 39.402 39.000 0.059 0.000 1.114 44 F HN -0.130 nan 8.300 nan 0.000 0.560 45 D N 0.980 121.507 120.400 0.211 0.000 2.077 45 D HA -0.213 4.427 4.640 0.000 0.000 0.197 45 D C 2.066 178.388 176.300 0.036 0.000 0.983 45 D CA 1.354 55.429 54.000 0.126 0.000 0.841 45 D CB -0.328 40.555 40.800 0.139 0.000 0.992 45 D HN 0.188 nan 8.370 nan 0.000 0.450 46 K N -0.130 120.307 120.400 0.062 0.000 2.366 46 K HA -0.130 4.190 4.320 0.000 0.000 0.202 46 K C 1.622 178.248 176.600 0.044 0.000 1.045 46 K CA 0.772 57.087 56.287 0.047 0.000 0.934 46 K CB 0.183 32.717 32.500 0.056 0.000 0.746 46 K HN 0.065 nan 8.250 nan 0.000 0.470 47 V N -0.591 119.335 119.914 0.020 0.000 2.743 47 V HA -0.064 4.056 4.120 0.000 0.000 0.237 47 V C 1.514 177.560 176.094 -0.079 0.000 1.113 47 V CA 0.635 62.964 62.300 0.048 0.000 1.141 47 V CB -0.344 31.535 31.823 0.094 0.000 0.873 47 V HN 0.231 nan 8.190 nan 0.000 0.486 48 F N 1.091 120.766 119.950 -0.459 0.000 2.365 48 F HA -0.021 4.506 4.527 0.000 0.000 0.300 48 F C 2.462 178.083 175.800 -0.298 0.000 1.090 48 F CA 1.054 58.717 58.000 -0.562 0.000 1.408 48 F CB -0.124 38.159 39.000 -1.196 0.000 1.060 48 F HN -0.077 nan 8.300 nan 0.000 0.534 49 R N 0.556 120.992 120.500 -0.107 0.000 2.096 49 R HA -0.177 4.163 4.340 0.000 0.000 0.240 49 R C 1.919 178.145 176.300 -0.124 0.000 1.139 49 R CA 1.854 57.913 56.100 -0.068 0.000 0.952 49 R CB -0.803 29.493 30.300 -0.006 0.000 0.854 49 R HN 0.451 nan 8.270 nan 0.000 0.436 50 Q N -1.190 118.554 119.800 -0.092 0.000 1.900 50 Q HA 0.184 4.524 4.340 0.000 0.000 0.322 50 Q C 2.025 177.915 176.000 -0.184 0.000 0.959 50 Q CA 0.446 56.207 55.803 -0.070 0.000 0.866 50 Q CB -0.382 28.395 28.738 0.066 0.000 1.196 50 Q HN 0.213 nan 8.270 nan 0.000 0.458 51 A N 0.976 123.671 122.820 -0.208 0.000 1.792 51 A HA -0.414 3.906 4.320 0.000 0.000 0.277 51 A C 1.415 178.749 177.584 -0.417 0.000 2.778 51 A CA 2.660 54.348 52.037 -0.582 0.000 0.839 51 A CB -1.555 16.980 19.000 -0.775 0.000 0.828 51 A HN 0.574 nan 8.150 nan 0.000 0.533 52 S N -1.932 113.405 115.700 -0.605 0.000 3.762 52 S HA -0.281 4.189 4.470 0.000 0.000 0.627 52 S C 0.653 174.910 174.600 -0.571 0.000 2.389 52 S CA 2.329 59.960 58.200 -0.949 0.000 3.978 52 S CB -1.676 61.177 63.200 -0.578 0.000 0.234 52 S HN 2.017 nan 8.310 nan 0.000 0.960 53 I N -0.556 119.629 120.570 -0.641 0.000 3.654 53 I HA 0.526 4.696 4.170 0.000 0.000 0.337 53 I C 0.855 176.670 176.117 -0.502 0.000 1.568 53 I CA -0.385 60.650 61.300 -0.441 0.000 1.115 53 I CB 0.023 37.847 38.000 -0.294 0.000 1.300 53 I HN 0.487 nan 8.210 nan 0.000 0.471 54 H N -0.976 118.071 119.070 -0.039 0.000 2.545 54 H HA 0.357 4.913 4.556 0.000 0.000 0.251 54 H C 0.116 175.445 175.328 0.001 0.000 0.934 54 H CA 0.111 56.164 56.048 0.009 0.000 1.116 54 H CB 0.489 30.275 29.762 0.040 0.000 1.439 54 H HN 0.379 nan 8.280 nan 0.000 0.445 55 H N 1.567 120.636 119.070 -0.003 0.000 2.458 55 H HA 0.260 4.816 4.556 0.000 0.000 0.330 55 H C 0.008 175.256 175.328 -0.133 0.000 1.111 55 H CA -0.513 55.498 56.048 -0.062 0.000 1.245 55 H CB 2.287 31.980 29.762 -0.117 0.000 1.456 55 H HN -0.130 nan 8.280 nan 0.000 0.488 56 V N 4.347 124.240 119.914 -0.035 0.000 3.432 56 V HA -0.077 4.043 4.120 0.000 0.000 0.304 56 V C 0.340 176.443 176.094 0.015 0.000 1.107 56 V CA 0.241 62.538 62.300 -0.006 0.000 1.153 56 V CB 0.334 32.159 31.823 0.004 0.000 1.072 56 V HN 0.456 nan 8.190 nan 0.000 0.485 57 I N 1.028 121.633 120.570 0.059 0.000 2.478 57 I HA 0.330 4.500 4.170 0.000 0.000 0.287 57 I C -0.361 175.826 176.117 0.117 0.000 1.042 57 I CA -0.091 61.277 61.300 0.113 0.000 1.067 57 I CB 1.832 39.916 38.000 0.140 0.000 1.233 57 I HN 0.237 nan 8.210 nan 0.000 0.431 58 V N 7.135 127.114 119.914 0.110 0.000 2.408 58 V HA 0.360 4.480 4.120 0.000 0.000 0.267 58 V C 0.131 176.242 176.094 0.028 0.000 1.047 58 V CA -0.412 61.923 62.300 0.058 0.000 0.937 58 V CB 0.780 32.636 31.823 0.055 0.000 0.999 58 V HN 0.434 nan 8.190 nan 0.000 0.472 59 L N 5.378 126.587 121.223 -0.024 0.000 2.309 59 L HA 0.549 4.889 4.340 0.000 0.000 0.282 59 L C 0.275 177.087 176.870 -0.097 0.000 1.036 59 L CA -0.198 54.584 54.840 -0.096 0.000 0.806 59 L CB 1.297 43.227 42.059 -0.216 0.000 1.220 59 L HN 0.575 nan 8.230 nan 0.000 0.429 60 E N 4.421 124.549 120.200 -0.121 0.000 2.158 60 E HA 0.552 4.902 4.350 0.000 0.000 0.271 60 E C -1.221 175.283 176.600 -0.161 0.000 0.911 60 E CA -0.561 55.776 56.400 -0.106 0.000 0.767 60 E CB 2.207 31.858 29.700 -0.082 0.000 1.120 60 E HN 0.390 nan 8.360 nan 0.000 0.405 61 L N 2.966 124.116 121.223 -0.121 0.000 2.322 61 L HA 0.389 4.729 4.340 0.000 0.000 0.269 61 L C -1.850 174.935 176.870 -0.141 0.000 1.012 61 L CA -2.310 52.435 54.840 -0.158 0.000 0.815 61 L CB 1.169 43.183 42.059 -0.075 0.000 1.295 61 L HN 0.272 nan 8.230 nan 0.000 0.438 62 P HA -0.123 nan 4.420 nan 0.000 0.234 62 P C -0.222 177.007 177.300 -0.118 0.000 1.162 62 P CA 0.973 64.003 63.100 -0.117 0.000 0.759 62 P CB -0.020 31.612 31.700 -0.114 0.000 0.813 63 D N -1.790 118.529 120.400 -0.135 0.000 2.722 63 D HA 0.165 4.805 4.640 0.000 0.000 0.239 63 D C 1.428 177.714 176.300 -0.024 0.000 1.249 63 D CA 0.104 54.067 54.000 -0.062 0.000 0.830 63 D CB -0.243 40.539 40.800 -0.029 0.000 1.025 63 D HN 0.112 nan 8.370 nan 0.000 0.486 64 G N 1.390 110.171 108.800 -0.030 0.000 2.623 64 G HA2 -0.387 3.573 3.960 0.000 0.000 0.241 64 G HA3 -0.387 3.573 3.960 0.000 0.000 0.241 64 G C 0.527 175.419 174.900 -0.013 0.000 1.114 64 G CA 0.261 45.350 45.100 -0.018 0.000 0.682 64 G HN 0.471 nan 8.290 nan 0.000 0.524 65 Q N 0.665 120.464 119.800 -0.002 0.000 2.414 65 Q HA 0.387 4.727 4.340 0.000 0.000 0.288 65 Q C 0.387 176.380 176.000 -0.011 0.000 1.086 65 Q CA 1.122 56.927 55.803 0.004 0.000 0.943 65 Q CB 0.371 29.125 28.738 0.027 0.000 1.282 65 Q HN 0.893 nan 8.270 nan 0.000 0.438 66 S N 0.865 116.559 115.700 -0.010 0.000 2.564 66 S HA 0.340 4.810 4.470 0.000 0.000 0.141 66 S C -0.827 173.765 174.600 -0.013 0.000 1.474 66 S CA -0.740 57.449 58.200 -0.018 0.000 1.236 66 S CB 0.005 63.197 63.200 -0.014 0.000 1.481 66 S HN 0.301 nan 8.310 nan 0.000 0.397 67 L N 2.352 123.564 121.223 -0.018 0.000 2.464 67 L HA 0.565 4.905 4.340 0.000 0.000 0.264 67 L C -2.157 174.708 176.870 -0.009 0.000 1.199 67 L CA -1.376 53.455 54.840 -0.014 0.000 0.818 67 L CB -0.149 41.900 42.059 -0.016 0.000 1.102 67 L HN 0.304 nan 8.230 nan 0.000 0.473 68 P HA 0.386 nan 4.420 nan 0.000 0.304 68 P C -1.235 176.064 177.300 -0.003 0.000 1.360 68 P CA -0.429 62.673 63.100 0.003 0.000 0.869 68 P CB 1.802 33.494 31.700 -0.013 0.000 0.988 69 T N 0.787 115.367 114.554 0.044 0.000 2.843 69 T HA 0.667 5.017 4.350 0.000 0.000 0.302 69 T C -0.908 173.845 174.700 0.088 0.000 1.232 69 T CA -0.829 61.317 62.100 0.076 0.000 1.009 69 T CB 1.040 70.032 68.868 0.206 0.000 1.254 69 T HN 0.162 nan 8.240 nan 0.000 0.504 70 L N 1.534 122.805 121.223 0.079 0.000 2.346 70 L HA 0.557 4.898 4.340 0.000 0.000 0.276 70 L C -0.205 176.678 176.870 0.023 0.000 1.006 70 L CA -1.515 53.352 54.840 0.045 0.000 0.817 70 L CB 2.348 44.418 42.059 0.019 0.000 1.272 70 L HN 0.589 nan 8.230 nan 0.000 0.421 71 V N 4.265 124.165 119.914 -0.023 0.000 2.393 71 V HA 0.024 4.144 4.120 0.000 0.000 0.257 71 V C 1.371 177.435 176.094 -0.050 0.000 1.040 71 V CA -0.027 62.212 62.300 -0.101 0.000 1.097 71 V CB -0.094 31.799 31.823 0.115 0.000 1.101 71 V HN 0.681 nan 8.190 nan 0.000 0.479 72 R N 2.415 122.879 120.500 -0.060 0.000 2.193 72 R HA 0.117 4.457 4.340 0.000 0.000 0.213 72 R C 0.731 177.016 176.300 -0.026 0.000 1.055 72 R CA 0.558 56.638 56.100 -0.034 0.000 0.995 72 R CB 0.063 30.361 30.300 -0.003 0.000 0.893 72 R HN 0.815 nan 8.270 nan 0.000 0.459 73 Q N -0.788 118.989 119.800 -0.039 0.000 2.386 73 Q HA 0.339 4.679 4.340 0.000 0.000 0.274 73 Q C -1.942 174.028 176.000 -0.049 0.000 1.011 73 Q CA -0.456 55.342 55.803 -0.007 0.000 0.867 73 Q CB 2.521 31.275 28.738 0.026 0.000 1.409 73 Q HN -0.136 nan 8.270 nan 0.000 0.395 74 V N 3.823 123.731 119.914 -0.011 0.000 2.488 74 V HA 0.424 4.544 4.120 0.000 0.000 0.293 74 V C -0.761 175.335 176.094 0.003 0.000 1.027 74 V CA -0.924 61.343 62.300 -0.055 0.000 0.862 74 V CB 1.695 33.481 31.823 -0.062 0.000 1.008 74 V HN 0.727 nan 8.190 nan 0.000 0.428 75 N N 3.951 122.658 118.700 0.012 0.000 2.493 75 N HA 0.670 5.410 4.740 0.000 0.000 0.275 75 N C -0.371 175.148 175.510 0.014 0.000 1.186 75 N CA -0.334 52.726 53.050 0.018 0.000 0.978 75 N CB 1.998 40.492 38.487 0.011 0.000 1.184 75 N HN 0.487 nan 8.380 nan 0.000 0.487 76 L N -0.293 120.939 121.223 0.015 0.000 2.391 76 L HA 0.331 4.671 4.340 0.000 0.000 0.266 76 L C 0.612 177.490 176.870 0.013 0.000 1.035 76 L CA -0.480 54.372 54.840 0.019 0.000 0.877 76 L CB 0.773 42.850 42.059 0.030 0.000 1.504 76 L HN 0.499 nan 8.230 nan 0.000 0.503 77 D N -1.548 118.863 120.400 0.018 0.000 2.501 77 D HA 0.033 4.673 4.640 0.000 0.000 0.224 77 D C 1.004 177.313 176.300 0.015 0.000 1.202 77 D CA -0.081 53.928 54.000 0.015 0.000 0.829 77 D CB 0.344 41.155 40.800 0.019 0.000 1.023 77 D HN 0.383 nan 8.370 nan 0.000 0.499 78 K N 0.666 121.076 120.400 0.017 0.000 3.768 78 K HA -0.353 3.967 4.320 0.000 0.000 0.283 78 K C 0.600 177.211 176.600 0.017 0.000 0.739 78 K CA 2.096 58.393 56.287 0.017 0.000 1.134 78 K CB -2.101 30.406 32.500 0.011 0.000 1.239 78 K HN 0.536 nan 8.250 nan 0.000 0.670 79 R N 3.165 123.673 120.500 0.014 0.000 2.609 79 R HA 0.293 4.633 4.340 0.000 0.000 0.271 79 R C -0.087 176.224 176.300 0.018 0.000 1.403 79 R CA -0.058 56.051 56.100 0.014 0.000 1.138 79 R CB 0.329 30.635 30.300 0.011 0.000 1.142 79 R HN 0.259 nan 8.270 nan 0.000 0.559 80 R N 1.612 122.125 120.500 0.021 0.000 3.259 80 R HA -0.129 4.211 4.340 0.000 0.000 0.484 80 R C -0.746 175.573 176.300 0.032 0.000 0.905 80 R CA 0.864 56.980 56.100 0.026 0.000 1.125 80 R CB -1.685 28.629 30.300 0.024 0.000 1.901 80 R HN 1.065 nan 8.270 nan 0.000 0.473 81 R N 0.632 121.153 120.500 0.034 0.000 2.582 81 R HA -0.210 4.130 4.340 0.000 0.000 0.225 81 R C -0.396 175.934 176.300 0.050 0.000 1.110 81 R CA 1.874 58.000 56.100 0.043 0.000 1.084 81 R CB -0.431 29.899 30.300 0.050 0.000 2.842 81 R HN 0.417 nan 8.270 nan 0.000 0.411 82 R N 4.464 124.992 120.500 0.047 0.000 3.107 82 R HA 0.223 4.563 4.340 0.000 0.000 0.251 82 R C -2.606 173.716 176.300 0.036 0.000 1.818 82 R CA -1.856 54.274 56.100 0.050 0.000 1.228 82 R CB 1.332 31.657 30.300 0.041 0.000 1.459 82 R HN 0.464 nan 8.270 nan 0.000 0.520 83 P HA -0.172 nan 4.420 nan 0.000 0.247 83 P C -0.389 176.884 177.300 -0.045 0.000 1.103 83 P CA 0.934 64.030 63.100 -0.007 0.000 0.797 83 P CB 0.327 32.031 31.700 0.007 0.000 0.710 84 E N 1.524 121.712 120.200 -0.021 0.000 2.465 84 E HA 0.016 4.366 4.350 0.000 0.000 0.195 84 E C 0.128 176.772 176.600 0.072 0.000 1.028 84 E CA 0.083 56.487 56.400 0.007 0.000 0.899 84 E CB 0.186 29.898 29.700 0.020 0.000 1.032 84 E HN 0.535 nan 8.360 nan 0.000 0.468 85 H N -0.850 118.135 119.070 -0.143 0.000 3.704 85 H HA 0.014 4.570 4.556 0.000 0.000 0.456 85 H C -1.471 173.747 175.328 -0.184 0.000 1.737 85 H CA -0.273 55.695 56.048 -0.133 0.000 1.659 85 H CB -0.360 29.363 29.762 -0.065 0.000 2.935 85 H HN -0.140 nan 8.280 nan 0.000 0.408 86 V N 3.417 123.030 119.914 -0.501 0.000 3.463 86 V HA 0.495 4.615 4.120 0.000 0.000 0.302 86 V C 0.012 175.850 176.094 -0.425 0.000 1.097 86 V CA -0.649 61.356 62.300 -0.492 0.000 1.003 86 V CB 1.561 32.896 31.823 -0.814 0.000 1.229 86 V HN 0.742 nan 8.190 nan 0.000 0.444 87 D N 0.010 120.135 120.400 -0.460 0.000 2.336 87 D HA 0.473 5.113 4.640 0.000 0.000 0.248 87 D C -1.278 174.750 176.300 -0.453 0.000 1.326 87 D CA -0.090 53.719 54.000 -0.317 0.000 0.973 87 D CB 0.711 41.462 40.800 -0.082 0.000 1.255 87 D HN 0.284 nan 8.370 nan 0.000 0.558 88 F N 2.239 121.979 119.950 -0.350 0.000 2.444 88 F HA 0.280 4.808 4.527 0.000 0.000 0.360 88 F C 0.409 176.051 175.800 -0.263 0.000 1.106 88 F CA -0.701 57.163 58.000 -0.225 0.000 1.170 88 F CB 0.318 39.220 39.000 -0.164 0.000 1.113 88 F HN 0.219 nan 8.300 nan 0.000 0.521 89 F N 4.693 124.572 119.950 -0.118 0.000 2.421 89 F HA 0.362 4.889 4.527 0.000 0.000 0.358 89 F C -0.171 175.647 175.800 0.030 0.000 1.115 89 F CA -1.544 56.442 58.000 -0.024 0.000 1.160 89 F CB 0.455 39.486 39.000 0.051 0.000 1.123 89 F HN 0.053 nan 8.300 nan 0.000 0.508 90 V N 8.291 128.309 119.914 0.174 0.000 2.397 90 V HA 0.036 4.156 4.120 0.000 0.000 0.262 90 V C 0.721 176.608 176.094 -0.346 0.000 1.047 90 V CA -0.302 61.974 62.300 -0.041 0.000 1.003 90 V CB -0.145 31.702 31.823 0.042 0.000 1.037 90 V HN 0.543 nan 8.190 nan 0.000 0.480 91 L N 4.380 125.410 121.223 -0.321 0.000 2.476 91 L HA 0.341 4.681 4.340 0.000 0.000 0.255 91 L C 1.029 177.765 176.870 -0.223 0.000 1.218 91 L CA 0.196 54.806 54.840 -0.383 0.000 0.819 91 L CB 0.491 42.408 42.059 -0.237 0.000 1.119 91 L HN 0.768 nan 8.230 nan 0.000 0.485 92 S N -0.909 114.681 115.700 -0.184 0.000 3.697 92 S HA 0.188 4.658 4.470 0.000 0.000 0.184 92 S C 0.153 174.717 174.600 -0.060 0.000 1.045 92 S CA 0.044 58.191 58.200 -0.088 0.000 1.330 92 S CB 0.355 63.523 63.200 -0.053 0.000 1.393 92 S HN 0.859 nan 8.310 nan 0.000 0.855 93 D N 0.473 120.849 120.400 -0.040 0.000 2.123 93 D HA 0.083 4.723 4.640 0.000 0.000 0.323 93 D C -0.439 175.848 176.300 -0.021 0.000 1.075 93 D CA 0.099 54.083 54.000 -0.026 0.000 0.892 93 D CB -0.410 40.384 40.800 -0.010 0.000 1.716 93 D HN 0.439 nan 8.370 nan 0.000 0.531 94 E N 3.718 123.908 120.200 -0.016 0.000 2.384 94 E HA 0.225 4.575 4.350 0.000 0.000 0.266 94 E C -2.178 174.413 176.600 -0.015 0.000 1.012 94 E CA -1.436 54.961 56.400 -0.004 0.000 0.901 94 E CB 0.540 30.248 29.700 0.012 0.000 0.967 94 E HN 0.207 nan 8.360 nan 0.000 0.435 95 P HA 0.025 nan 4.420 nan 0.000 0.276 95 P C -0.852 176.457 177.300 0.015 0.000 1.235 95 P CA 0.024 63.123 63.100 -0.001 0.000 0.772 95 P CB 1.091 32.794 31.700 0.005 0.000 0.871 96 V N 3.122 123.043 119.914 0.013 0.000 3.078 96 V HA 0.349 4.469 4.120 0.000 0.000 0.311 96 V C -0.748 175.382 176.094 0.060 0.000 1.138 96 V CA -0.971 61.364 62.300 0.058 0.000 1.007 96 V CB 2.554 34.432 31.823 0.091 0.000 1.045 96 V HN 0.425 nan 8.190 nan 0.000 0.432 97 E N 4.817 125.068 120.200 0.085 0.000 2.301 97 E HA 0.652 5.002 4.350 0.000 0.000 0.275 97 E C -0.186 176.428 176.600 0.024 0.000 1.030 97 E CA -0.102 56.337 56.400 0.064 0.000 0.852 97 E CB 1.539 31.284 29.700 0.074 0.000 1.060 97 E HN 0.746 nan 8.360 nan 0.000 0.401 98 M N -0.297 119.311 119.600 0.014 0.000 2.779 98 M HA 0.529 5.009 4.480 0.000 0.000 0.277 98 M C -1.612 174.736 176.300 0.081 0.000 1.284 98 M CA -0.964 54.296 55.300 -0.068 0.000 0.801 98 M CB 1.522 34.109 32.600 -0.020 0.000 1.712 98 M HN 0.221 nan 8.290 nan 0.000 0.453 99 Y N 1.213 121.561 120.300 0.080 0.000 2.342 99 Y HA 0.621 5.171 4.550 0.000 0.000 0.338 99 Y C -0.556 175.449 175.900 0.175 0.000 0.965 99 Y CA -1.592 56.579 58.100 0.117 0.000 1.159 99 Y CB 1.193 39.727 38.460 0.124 0.000 1.157 99 Y HN 0.494 nan 8.280 nan 0.000 0.486 100 V N 5.592 125.667 119.914 0.268 0.000 2.539 100 V HA 0.476 4.596 4.120 0.000 0.000 0.292 100 V C -2.163 173.985 176.094 0.090 0.000 1.045 100 V CA -2.435 59.962 62.300 0.162 0.000 0.945 100 V CB 1.552 33.418 31.823 0.073 0.000 0.993 100 V HN 0.509 nan 8.190 nan 0.000 0.464 101 P HA 0.287 nan 4.420 nan 0.000 0.275 101 P C -0.904 176.346 177.300 -0.082 0.000 1.228 101 P CA -0.244 62.779 63.100 -0.129 0.000 0.786 101 P CB 1.092 32.640 31.700 -0.254 0.000 0.927 102 L N 3.219 124.347 121.223 -0.158 0.000 2.292 102 L HA 0.433 4.773 4.340 0.000 0.000 0.284 102 L C 1.177 177.810 176.870 -0.396 0.000 1.065 102 L CA -0.426 54.276 54.840 -0.231 0.000 0.806 102 L CB 0.894 42.775 42.059 -0.297 0.000 1.175 102 L HN 0.365 nan 8.230 nan 0.000 0.431 103 R N 3.116 123.477 120.500 -0.232 0.000 2.310 103 R HA 0.334 4.674 4.340 0.000 0.000 0.316 103 R C -1.195 175.048 176.300 -0.095 0.000 1.004 103 R CA -0.700 55.276 56.100 -0.207 0.000 0.900 103 R CB 0.556 30.859 30.300 0.005 0.000 1.152 103 R HN 0.301 nan 8.270 nan 0.000 0.513 104 F N 4.027 123.979 119.950 0.004 0.000 2.600 104 F HA 0.091 4.618 4.527 0.000 0.000 0.345 104 F C 0.549 176.345 175.800 -0.007 0.000 1.271 104 F CA -0.471 57.530 58.000 0.001 0.000 1.138 104 F CB 0.687 39.683 39.000 -0.007 0.000 1.449 104 F HN 0.090 nan 8.300 nan 0.000 0.645 105 V N 3.669 123.681 119.914 0.163 0.000 2.247 105 V HA 0.784 4.904 4.120 0.000 0.000 0.262 105 V C 0.091 176.231 176.094 0.076 0.000 1.096 105 V CA 0.077 62.429 62.300 0.086 0.000 0.895 105 V CB 0.309 32.171 31.823 0.066 0.000 1.141 105 V HN 0.842 nan 8.190 nan 0.000 0.478 106 G N 3.322 112.161 108.800 0.064 0.000 2.380 106 G HA2 0.002 3.962 3.960 0.000 0.000 0.250 106 G HA3 0.002 3.962 3.960 0.000 0.000 0.250 106 G C -0.451 174.467 174.900 0.029 0.000 1.578 106 G CA -0.573 44.551 45.100 0.039 0.000 0.974 106 G HN 0.469 nan 8.290 nan 0.000 0.680 107 T N 5.732 120.295 114.554 0.016 0.000 2.784 107 T HA 0.405 4.755 4.350 0.000 0.000 0.291 107 T C -0.948 173.747 174.700 -0.009 0.000 0.942 107 T CA 0.051 62.153 62.100 0.003 0.000 1.161 107 T CB 0.918 69.787 68.868 0.002 0.000 0.885 107 T HN 0.538 nan 8.240 nan 0.000 0.534 108 P HA 0.236 nan 4.420 nan 0.000 0.293 108 P C 0.568 177.852 177.300 -0.026 0.000 1.298 108 P CA -0.369 62.712 63.100 -0.031 0.000 0.757 108 P CB 0.650 32.317 31.700 -0.055 0.000 1.262 109 A N -0.311 122.491 122.820 -0.029 0.000 2.016 109 A HA 0.067 4.387 4.320 0.000 0.000 0.217 109 A C 2.237 179.807 177.584 -0.025 0.000 1.162 109 A CA 1.483 53.506 52.037 -0.024 0.000 0.662 109 A CB -1.755 17.231 19.000 -0.024 0.000 0.812 109 A HN 0.639 nan 8.150 nan 0.000 0.450 110 G N -0.594 108.187 108.800 -0.032 0.000 2.653 110 G HA2 0.110 4.070 3.960 0.000 0.000 0.212 110 G HA3 0.110 4.070 3.960 0.000 0.000 0.212 110 G C 0.500 175.385 174.900 -0.024 0.000 1.138 110 G CA 0.936 46.017 45.100 -0.031 0.000 0.782 110 G HN 0.331 nan 8.290 nan 0.000 0.535 111 V N 0.516 120.417 119.914 -0.022 0.000 2.306 111 V HA 0.505 4.625 4.120 0.000 0.000 0.286 111 V C 0.979 177.065 176.094 -0.012 0.000 1.404 111 V CA -0.274 62.016 62.300 -0.016 0.000 1.467 111 V CB -0.290 31.524 31.823 -0.015 0.000 1.459 111 V HN 0.339 nan 8.190 nan 0.000 0.518 112 R N 0.196 120.689 120.500 -0.012 0.000 1.507 112 R HA -0.051 4.289 4.340 0.000 0.000 0.044 112 R C 1.286 177.580 176.300 -0.010 0.000 0.803 112 R CA 1.041 57.135 56.100 -0.010 0.000 3.420 112 R CB -0.868 29.427 30.300 -0.009 0.000 0.729 112 R HN 0.482 nan 8.270 nan 0.000 0.578 113 A N 0.480 123.292 122.820 -0.013 0.000 1.908 113 A HA 0.597 4.917 4.320 0.000 0.000 0.217 113 A C 0.965 178.541 177.584 -0.013 0.000 1.378 113 A CA 1.873 53.902 52.037 -0.013 0.000 0.613 113 A CB -0.348 18.643 19.000 -0.016 0.000 1.053 113 A HN 0.608 nan 8.150 nan 0.000 0.484 114 G N -4.212 104.578 108.800 -0.016 0.000 2.345 114 G HA2 0.575 4.535 3.960 0.000 0.000 0.285 114 G HA3 0.575 4.535 3.960 0.000 0.000 0.285 114 G C 0.265 175.153 174.900 -0.020 0.000 1.297 114 G CA 0.391 45.482 45.100 -0.016 0.000 0.875 114 G HN 2.276 nan 8.290 nan 0.000 0.506 115 G N -2.570 106.219 108.800 -0.018 0.000 2.582 115 G HA2 0.451 4.411 3.960 0.000 0.000 0.222 115 G HA3 0.451 4.411 3.960 0.000 0.000 0.222 115 G C -0.785 174.101 174.900 -0.023 0.000 1.311 115 G CA 0.481 45.568 45.100 -0.022 0.000 0.915 115 G HN 1.994 nan 8.290 nan 0.000 0.528 116 V N -0.305 119.591 119.914 -0.029 0.000 2.969 116 V HA 0.613 4.733 4.120 0.000 0.000 0.304 116 V C -0.038 176.026 176.094 -0.049 0.000 1.192 116 V CA -0.750 61.531 62.300 -0.031 0.000 0.962 116 V CB 1.691 33.503 31.823 -0.018 0.000 1.045 116 V HN 1.313 nan 8.190 nan 0.000 0.428 117 L N 3.046 124.230 121.223 -0.065 0.000 2.455 117 L HA 0.360 4.700 4.340 0.000 0.000 0.272 117 L C 0.189 177.001 176.870 -0.096 0.000 1.174 117 L CA 0.858 55.625 54.840 -0.120 0.000 0.869 117 L CB 0.686 42.651 42.059 -0.157 0.000 1.130 117 L HN 0.870 nan 8.230 nan 0.000 0.474 118 Q N 3.389 123.124 119.800 -0.109 0.000 2.394 118 Q HA 0.185 4.525 4.340 0.000 0.000 0.259 118 Q C -0.104 175.869 176.000 -0.046 0.000 1.021 118 Q CA -0.365 55.407 55.803 -0.052 0.000 0.805 118 Q CB 0.786 29.504 28.738 -0.033 0.000 1.226 118 Q HN 0.730 nan 8.270 nan 0.000 0.476 119 E N 5.078 125.302 120.200 0.039 0.000 3.079 119 E HA -0.068 4.282 4.350 0.000 0.000 0.267 119 E C 0.413 177.115 176.600 0.171 0.000 1.509 119 E CA -0.092 56.425 56.400 0.195 0.000 1.630 119 E CB -0.137 29.740 29.700 0.295 0.000 1.373 119 E HN 0.665 nan 8.360 nan 0.000 0.439 120 I N 0.639 121.275 120.570 0.110 0.000 3.018 120 I HA -0.238 3.932 4.170 0.000 0.000 0.277 120 I C 0.619 176.838 176.117 0.170 0.000 1.293 120 I CA 1.540 62.900 61.300 0.099 0.000 1.427 120 I CB -1.657 36.395 38.000 0.087 0.000 1.091 120 I HN 0.591 nan 8.210 nan 0.000 0.500 121 H N -0.069 119.060 119.070 0.099 0.000 3.828 121 H HA 0.118 4.674 4.556 0.000 0.000 0.284 121 H C 1.094 176.467 175.328 0.075 0.000 1.220 121 H CA -0.263 55.823 56.048 0.063 0.000 1.375 121 H CB 0.130 29.918 29.762 0.044 0.000 2.752 121 H HN 0.181 nan 8.280 nan 0.000 0.577 122 R N -0.454 120.190 120.500 0.240 0.000 2.395 122 R HA 0.022 4.362 4.340 0.000 0.000 0.203 122 R C -0.813 175.513 176.300 0.043 0.000 1.076 122 R CA 0.738 56.895 56.100 0.095 0.000 1.059 122 R CB -0.082 30.236 30.300 0.030 0.000 0.860 122 R HN 0.132 nan 8.270 nan 0.000 0.476 123 D N 0.919 121.395 120.400 0.126 0.000 2.763 123 D HA 0.326 4.966 4.640 0.000 0.000 0.235 123 D C -0.750 175.576 176.300 0.043 0.000 1.334 123 D CA -0.540 53.515 54.000 0.093 0.000 0.950 123 D CB 1.509 42.376 40.800 0.112 0.000 1.433 123 D HN 0.279 nan 8.370 nan 0.000 0.580 124 I N -0.764 119.804 120.570 -0.003 0.000 2.693 124 I HA 0.634 4.804 4.170 0.000 0.000 0.303 124 I C -0.935 175.241 176.117 0.098 0.000 1.025 124 I CA -1.344 59.917 61.300 -0.066 0.000 1.086 124 I CB 1.896 39.821 38.000 -0.125 0.000 1.268 124 I HN 0.193 nan 8.210 nan 0.000 0.440 125 L N 6.509 127.805 121.223 0.122 0.000 2.270 125 L HA 0.493 4.833 4.340 0.000 0.000 0.286 125 L C -0.028 176.941 176.870 0.166 0.000 1.059 125 L CA -0.017 55.007 54.840 0.307 0.000 0.839 125 L CB 0.607 42.882 42.059 0.360 0.000 1.221 125 L HN 0.691 nan 8.230 nan 0.000 0.431 126 V N 2.398 122.401 119.914 0.149 0.000 4.876 126 V HA 0.784 4.904 4.120 0.000 0.000 0.280 126 V C -0.578 175.561 176.094 0.074 0.000 1.427 126 V CA -0.261 62.090 62.300 0.085 0.000 0.805 126 V CB 1.417 33.273 31.823 0.056 0.000 1.337 126 V HN 0.854 nan 8.190 nan 0.000 0.439 127 K N -0.626 119.802 120.400 0.047 0.000 2.639 127 K HA 0.767 5.087 4.320 0.000 0.000 0.279 127 K C -1.789 174.821 176.600 0.017 0.000 0.976 127 K CA -0.383 55.925 56.287 0.036 0.000 0.861 127 K CB 2.020 34.543 32.500 0.039 0.000 1.436 127 K HN 1.774 nan 8.250 nan 0.000 0.400 128 V N 0.614 120.533 119.914 0.008 0.000 2.901 128 V HA 0.247 4.367 4.120 0.000 0.000 0.260 128 V C -1.507 174.578 176.094 -0.015 0.000 1.836 128 V CA -0.007 62.289 62.300 -0.005 0.000 0.909 128 V CB 1.847 33.663 31.823 -0.012 0.000 1.378 128 V HN 1.180 nan 8.190 nan 0.000 0.442 129 S N 5.133 120.822 115.700 -0.018 0.000 2.549 129 S HA 0.401 4.871 4.470 0.000 0.000 0.283 129 S C -1.858 172.719 174.600 -0.038 0.000 1.320 129 S CA -0.143 58.041 58.200 -0.026 0.000 1.058 129 S CB 1.174 64.362 63.200 -0.020 0.000 0.882 129 S HN 0.726 nan 8.310 nan 0.000 0.498 130 P HA -0.128 nan 4.420 nan 0.000 0.224 130 P C 1.313 178.583 177.300 -0.051 0.000 1.142 130 P CA 0.969 64.032 63.100 -0.062 0.000 0.778 130 P CB 0.059 31.711 31.700 -0.080 0.000 0.764 131 R N -0.533 119.943 120.500 -0.040 0.000 2.096 131 R HA -0.055 4.285 4.340 0.000 0.000 0.229 131 R C 0.639 176.916 176.300 -0.038 0.000 1.134 131 R CA 0.993 57.073 56.100 -0.033 0.000 0.917 131 R CB -1.044 29.241 30.300 -0.026 0.000 0.832 131 R HN 0.228 nan 8.270 nan 0.000 0.430 132 N N 2.278 120.954 118.700 -0.038 0.000 2.406 132 N HA 0.026 4.766 4.740 0.000 0.000 0.269 132 N C -0.454 175.021 175.510 -0.058 0.000 1.210 132 N CA 0.427 53.450 53.050 -0.045 0.000 0.966 132 N CB 0.519 38.983 38.487 -0.038 0.000 1.293 132 N HN 0.165 nan 8.380 nan 0.000 0.491 133 I N 4.489 125.014 120.570 -0.075 0.000 2.206 133 I HA 0.159 4.329 4.170 0.000 0.000 0.292 133 I C -1.326 174.722 176.117 -0.115 0.000 1.156 133 I CA -1.689 59.547 61.300 -0.107 0.000 1.356 133 I CB -0.987 36.921 38.000 -0.153 0.000 1.494 133 I HN 0.121 nan 8.210 nan 0.000 0.601 134 P HA 0.170 nan 4.420 nan 0.000 0.278 134 P C -0.075 177.163 177.300 -0.104 0.000 1.270 134 P CA 0.180 63.217 63.100 -0.106 0.000 0.800 134 P CB 1.625 33.274 31.700 -0.084 0.000 1.142 135 E N -1.849 118.266 120.200 -0.142 0.000 2.249 135 E HA 0.243 4.593 4.350 0.000 0.000 0.170 135 E C -0.442 176.081 176.600 -0.128 0.000 0.969 135 E CA -0.683 55.664 56.400 -0.088 0.000 0.844 135 E CB -0.069 29.603 29.700 -0.045 0.000 2.113 135 E HN 0.421 nan 8.360 nan 0.000 0.438 136 F N 1.699 121.629 119.950 -0.033 0.000 2.473 136 F HA 0.060 4.587 4.527 0.000 0.000 0.405 136 F C 0.086 175.855 175.800 -0.051 0.000 0.988 136 F CA -0.407 57.552 58.000 -0.069 0.000 1.096 136 F CB -0.347 38.605 39.000 -0.080 0.000 0.944 136 F HN 0.069 nan 8.300 nan 0.000 0.530 137 I N 4.487 125.067 120.570 0.016 0.000 2.294 137 I HA 0.084 4.254 4.170 0.000 0.000 0.295 137 I C 0.585 176.731 176.117 0.048 0.000 1.098 137 I CA -0.655 60.639 61.300 -0.010 0.000 1.277 137 I CB -0.305 37.687 38.000 -0.014 0.000 1.434 137 I HN 0.716 nan 8.210 nan 0.000 0.498 138 E N 4.392 124.642 120.200 0.083 0.000 2.465 138 E HA 0.149 4.499 4.350 0.000 0.000 0.260 138 E C -0.615 176.038 176.600 0.089 0.000 0.980 138 E CA 0.069 56.538 56.400 0.116 0.000 0.927 138 E CB 1.126 30.900 29.700 0.124 0.000 0.934 138 E HN 0.274 nan 8.360 nan 0.000 0.459 139 V N 3.463 123.451 119.914 0.122 0.000 2.581 139 V HA 0.134 4.254 4.120 0.000 0.000 0.303 139 V C -0.652 175.521 176.094 0.132 0.000 1.041 139 V CA -0.903 61.484 62.300 0.144 0.000 0.907 139 V CB 1.958 33.930 31.823 0.248 0.000 0.994 139 V HN 0.653 nan 8.190 nan 0.000 0.442 140 D N 3.399 123.850 120.400 0.085 0.000 2.232 140 D HA 0.612 5.252 4.640 0.000 0.000 0.242 140 D C -0.530 175.794 176.300 0.041 0.000 1.093 140 D CA -0.364 53.672 54.000 0.060 0.000 0.845 140 D CB 1.820 42.643 40.800 0.039 0.000 1.124 140 D HN 0.243 nan 8.370 nan 0.000 0.467 141 V N 1.223 121.157 119.914 0.034 0.000 3.141 141 V HA 0.758 4.878 4.120 0.000 0.000 0.312 141 V C 0.418 176.512 176.094 -0.000 0.000 1.157 141 V CA 0.005 62.305 62.300 -0.000 0.000 1.041 141 V CB 1.748 33.559 31.823 -0.019 0.000 1.071 141 V HN 0.957 nan 8.190 nan 0.000 0.441 142 S N 0.490 116.181 115.700 -0.014 0.000 7.319 142 S HA -0.009 4.461 4.470 0.000 0.000 0.043 142 S C 1.368 175.957 174.600 -0.018 0.000 1.498 142 S CA 0.412 58.605 58.200 -0.011 0.000 1.012 142 S CB -0.746 62.452 63.200 -0.003 0.000 1.020 142 S HN 1.776 nan 8.310 nan 0.000 0.538 143 G N 2.875 111.664 108.800 -0.018 0.000 3.356 143 G HA2 0.461 4.421 3.960 0.000 0.000 0.239 143 G HA3 0.461 4.421 3.960 0.000 0.000 0.239 143 G C -0.282 174.601 174.900 -0.029 0.000 1.252 143 G CA 0.317 45.405 45.100 -0.020 0.000 1.611 143 G HN 0.405 nan 8.290 nan 0.000 0.580 144 L N 0.041 121.243 121.223 -0.035 0.000 2.410 144 L HA 0.647 4.987 4.340 0.000 0.000 0.270 144 L C -0.793 176.051 176.870 -0.043 0.000 0.983 144 L CA -1.101 53.712 54.840 -0.046 0.000 0.822 144 L CB 1.886 43.908 42.059 -0.061 0.000 1.285 144 L HN 0.110 nan 8.230 nan 0.000 0.409 145 E N 2.705 122.881 120.200 -0.041 0.000 2.314 145 E HA 0.441 4.791 4.350 0.000 0.000 0.272 145 E C -0.251 176.327 176.600 -0.037 0.000 0.884 145 E CA -0.767 55.611 56.400 -0.036 0.000 0.753 145 E CB 1.727 31.410 29.700 -0.027 0.000 1.213 145 E HN 0.427 nan 8.360 nan 0.000 0.432 146 I N 2.812 123.360 120.570 -0.035 0.000 3.508 146 I HA 0.105 4.275 4.170 0.000 0.000 0.330 146 I C 0.539 176.638 176.117 -0.030 0.000 1.258 146 I CA 1.541 62.821 61.300 -0.033 0.000 1.416 146 I CB -1.878 36.107 38.000 -0.026 0.000 1.396 146 I HN 0.632 nan 8.210 nan 0.000 0.485 147 G N 5.642 114.422 108.800 -0.033 0.000 2.570 147 G HA2 0.085 4.045 3.960 0.000 0.000 0.072 147 G HA3 0.085 4.045 3.960 0.000 0.000 0.072 147 G C -0.406 174.472 174.900 -0.036 0.000 1.030 147 G CA 0.314 45.396 45.100 -0.030 0.000 1.277 147 G HN 0.634 nan 8.290 nan 0.000 0.559 148 D N 0.623 120.998 120.400 -0.042 0.000 2.045 148 D HA 0.577 5.217 4.640 0.000 0.000 0.280 148 D C 0.974 177.227 176.300 -0.078 0.000 1.117 148 D CA 1.010 54.977 54.000 -0.055 0.000 1.001 148 D CB -0.163 40.601 40.800 -0.060 0.000 1.159 148 D HN 1.277 nan 8.370 nan 0.000 0.477 149 S N -2.424 113.204 115.700 -0.120 0.000 2.655 149 S HA 0.517 4.987 4.470 0.000 0.000 0.273 149 S C -1.560 172.900 174.600 -0.232 0.000 1.177 149 S CA -0.908 57.205 58.200 -0.145 0.000 0.918 149 S CB -0.075 63.053 63.200 -0.120 0.000 1.217 149 S HN 0.981 nan 8.310 nan 0.000 0.492 150 L N -0.654 120.431 121.223 -0.230 0.000 2.434 150 L HA 0.970 5.310 4.340 0.000 0.000 0.260 150 L C -0.391 176.377 176.870 -0.169 0.000 0.983 150 L CA -1.109 53.562 54.840 -0.283 0.000 0.820 150 L CB 1.700 43.677 42.059 -0.137 0.000 1.361 150 L HN 1.101 nan 8.230 nan 0.000 0.410 151 H N 1.749 120.820 119.070 0.001 0.000 5.205 151 H HA 0.848 5.404 4.556 0.000 0.000 0.189 151 H C 0.953 176.282 175.328 0.002 0.000 1.304 151 H CA 0.038 56.089 56.048 0.006 0.000 0.223 151 H CB -0.897 28.873 29.762 0.013 0.000 1.620 151 H HN 1.003 nan 8.280 nan 0.000 0.316 152 A N 0.206 123.160 122.820 0.224 0.000 5.554 152 A HA -0.278 4.042 4.320 0.000 0.000 0.335 152 A C 1.210 178.825 177.584 0.051 0.000 1.745 152 A CA 2.603 54.688 52.037 0.080 0.000 0.758 152 A CB -1.912 17.152 19.000 0.106 0.000 1.400 152 A HN 1.209 nan 8.150 nan 0.000 0.410 153 S N 0.399 116.123 115.700 0.040 0.000 2.499 153 S HA 0.406 4.876 4.470 0.000 0.000 0.238 153 S C -0.829 173.788 174.600 0.027 0.000 1.205 153 S CA 0.202 58.415 58.200 0.021 0.000 1.203 153 S CB -0.590 62.616 63.200 0.010 0.000 0.954 153 S HN 0.457 nan 8.310 nan 0.000 0.484 154 D N 3.404 123.827 120.400 0.038 0.000 2.608 154 D HA 0.314 4.954 4.640 0.000 0.000 0.224 154 D C 0.081 176.400 176.300 0.031 0.000 1.123 154 D CA 0.178 54.198 54.000 0.033 0.000 1.030 154 D CB -0.128 40.693 40.800 0.034 0.000 1.093 154 D HN 0.638 nan 8.370 nan 0.000 0.497 155 L N -3.047 118.190 121.223 0.024 0.000 2.582 155 L HA 0.475 4.816 4.340 0.000 0.000 0.257 155 L C -0.453 176.425 176.870 0.014 0.000 0.974 155 L CA -1.296 53.558 54.840 0.024 0.000 0.851 155 L CB 2.284 44.357 42.059 0.024 0.000 1.424 155 L HN -0.298 nan 8.230 nan 0.000 0.412 156 K N 2.623 123.031 120.400 0.014 0.000 2.307 156 K HA 0.330 4.650 4.320 0.000 0.000 0.285 156 K C -1.051 175.545 176.600 -0.007 0.000 1.073 156 K CA -0.210 56.079 56.287 0.004 0.000 0.996 156 K CB 0.019 32.521 32.500 0.004 0.000 0.994 156 K HN 0.609 nan 8.250 nan 0.000 0.452 157 L N 7.854 129.073 121.223 -0.006 0.000 2.268 157 L HA 0.275 4.615 4.340 0.000 0.000 0.289 157 L C -1.862 174.998 176.870 -0.018 0.000 1.064 157 L CA -2.190 52.643 54.840 -0.011 0.000 0.824 157 L CB 0.620 42.676 42.059 -0.004 0.000 1.202 157 L HN 0.492 nan 8.230 nan 0.000 0.433 158 P HA -0.032 nan 4.420 nan 0.000 0.271 158 P C -2.194 175.090 177.300 -0.027 0.000 1.212 158 P CA -0.716 62.361 63.100 -0.038 0.000 0.788 158 P CB -0.177 31.490 31.700 -0.055 0.000 0.865 159 P HA 0.010 nan 4.420 nan 0.000 0.261 159 P C 0.609 177.898 177.300 -0.019 0.000 1.463 159 P CA 1.459 64.546 63.100 -0.021 0.000 0.834 159 P CB -0.841 30.845 31.700 -0.023 0.000 1.715 160 G N -2.893 105.897 108.800 -0.017 0.000 3.272 160 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 160 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 160 G C -0.094 174.799 174.900 -0.011 0.000 0.952 160 G CA -0.509 44.583 45.100 -0.013 0.000 0.833 160 G HN 0.214 nan 8.290 nan 0.000 0.608 161 V N 2.335 122.240 119.914 -0.014 0.000 2.649 161 V HA 0.573 4.693 4.120 0.000 0.000 0.292 161 V C 0.288 176.381 176.094 -0.001 0.000 1.055 161 V CA 0.353 62.647 62.300 -0.009 0.000 1.023 161 V CB 1.457 33.271 31.823 -0.015 0.000 0.992 161 V HN 0.502 nan 8.190 nan 0.000 0.480 162 E N 5.112 125.316 120.200 0.007 0.000 3.284 162 E HA 0.259 4.609 4.350 0.000 0.000 0.277 162 E C -0.264 176.346 176.600 0.017 0.000 1.218 162 E CA -0.680 55.726 56.400 0.010 0.000 0.925 162 E CB 0.922 30.628 29.700 0.009 0.000 1.409 162 E HN 0.714 nan 8.360 nan 0.000 0.388 163 L N 0.280 121.513 121.223 0.016 0.000 3.127 163 L HA -0.063 4.277 4.340 0.000 0.000 0.373 163 L C -0.015 176.871 176.870 0.028 0.000 1.223 163 L CA 1.187 56.040 54.840 0.021 0.000 0.806 163 L CB 0.467 42.531 42.059 0.009 0.000 1.070 163 L HN 0.500 nan 8.230 nan 0.000 0.630 164 A N 4.141 126.986 122.820 0.042 0.000 2.643 164 A HA 0.571 4.891 4.320 0.000 0.000 0.295 164 A C 0.621 178.238 177.584 0.054 0.000 1.065 164 A CA 0.040 52.106 52.037 0.049 0.000 0.986 164 A CB 0.176 19.215 19.000 0.064 0.000 1.212 164 A HN 0.642 nan 8.150 nan 0.000 0.516 165 V N -0.727 119.210 119.914 0.038 0.000 4.168 165 V HA 0.162 4.282 4.120 0.000 0.000 0.181 165 V C 1.942 178.052 176.094 0.026 0.000 1.177 165 V CA 1.235 63.558 62.300 0.038 0.000 1.470 165 V CB 0.065 31.897 31.823 0.014 0.000 1.783 165 V HN 0.447 nan 8.190 nan 0.000 0.431 166 S N 0.351 116.057 115.700 0.010 0.000 2.998 166 S HA 0.288 4.758 4.470 0.000 0.000 0.208 166 S C -1.786 172.813 174.600 -0.002 0.000 0.876 166 S CA 0.027 58.229 58.200 0.003 0.000 0.836 166 S CB -1.253 61.942 63.200 -0.008 0.000 0.817 166 S HN 0.642 nan 8.310 nan 0.000 0.631 167 P HA 0.647 nan 4.420 nan 0.000 0.278 167 P C -0.279 176.996 177.300 -0.042 0.000 1.258 167 P CA 0.207 63.296 63.100 -0.018 0.000 0.811 167 P CB 1.735 33.432 31.700 -0.006 0.000 1.063 168 E N -0.976 119.177 120.200 -0.079 0.000 1.111 168 E HA -0.094 4.257 4.350 0.000 0.000 0.206 168 E C -0.208 176.235 176.600 -0.261 0.000 1.028 168 E CA 0.324 56.615 56.400 -0.181 0.000 0.885 168 E CB -1.428 28.197 29.700 -0.125 0.000 4.892 168 E HN 0.477 nan 8.360 nan 0.000 0.590 169 E N 1.779 121.921 120.200 -0.097 0.000 2.729 169 E HA 0.028 4.378 4.350 0.000 0.000 0.246 169 E C -0.670 175.948 176.600 0.029 0.000 0.984 169 E CA 1.056 57.449 56.400 -0.012 0.000 0.951 169 E CB 0.380 30.130 29.700 0.084 0.000 0.914 169 E HN 0.150 nan 8.360 nan 0.000 0.509 170 T N 7.092 121.682 114.554 0.061 0.000 2.758 170 T HA -0.033 4.317 4.350 0.000 0.000 0.249 170 T C 1.439 176.261 174.700 0.203 0.000 1.011 170 T CA 0.561 62.791 62.100 0.217 0.000 1.301 170 T CB -0.640 68.347 68.868 0.199 0.000 0.992 170 T HN 0.639 nan 8.240 nan 0.000 0.549 171 I N 2.121 122.807 120.570 0.194 0.000 2.099 171 I HA 0.096 4.266 4.170 0.000 0.000 0.239 171 I C 0.818 177.017 176.117 0.136 0.000 1.066 171 I CA 1.368 62.761 61.300 0.155 0.000 1.324 171 I CB -0.145 37.913 38.000 0.097 0.000 1.037 171 I HN 0.580 nan 8.210 nan 0.000 0.401 172 A N -0.530 122.325 122.820 0.058 0.000 2.612 172 A HA 0.905 5.225 4.320 0.000 0.000 0.293 172 A C -1.191 176.352 177.584 -0.070 0.000 1.075 172 A CA -0.215 51.807 52.037 -0.025 0.000 0.680 172 A CB 0.747 19.657 19.000 -0.150 0.000 1.279 172 A HN 1.073 nan 8.150 nan 0.000 0.411 173 A N -0.115 122.655 122.820 -0.083 0.000 2.604 173 A HA 0.689 5.009 4.320 0.000 0.000 0.295 173 A C -1.392 176.141 177.584 -0.084 0.000 1.067 173 A CA -0.403 51.587 52.037 -0.079 0.000 0.683 173 A CB 1.094 20.070 19.000 -0.040 0.000 1.281 173 A HN 1.621 nan 8.150 nan 0.000 0.407 174 V N 1.816 121.682 119.914 -0.080 0.000 2.407 174 V HA 0.563 4.683 4.120 0.000 0.000 0.278 174 V C 0.237 176.304 176.094 -0.045 0.000 1.037 174 V CA -0.099 62.160 62.300 -0.068 0.000 0.900 174 V CB 1.101 32.881 31.823 -0.071 0.000 0.983 174 V HN 1.331 nan 8.190 nan 0.000 0.459 175 V N 3.848 123.741 119.914 -0.036 0.000 2.864 175 V HA 0.743 4.863 4.120 0.000 0.000 0.314 175 V C -2.789 173.292 176.094 -0.021 0.000 1.073 175 V CA -3.033 59.252 62.300 -0.025 0.000 0.956 175 V CB 1.918 33.730 31.823 -0.018 0.000 1.023 175 V HN 0.673 nan 8.190 nan 0.000 0.435 176 P HA 0.259 nan 4.420 nan 0.000 0.262 176 P C -2.511 174.782 177.300 -0.011 0.000 1.182 176 P CA -0.004 63.087 63.100 -0.014 0.000 0.761 176 P CB -0.400 31.293 31.700 -0.012 0.000 0.795 177 P HA 0.234 nan 4.420 nan 0.000 0.274 177 P C -0.480 176.816 177.300 -0.006 0.000 1.256 177 P CA -0.198 62.897 63.100 -0.008 0.000 0.795 177 P CB 0.536 32.231 31.700 -0.008 0.000 1.038 178 E N 0.122 120.320 120.200 -0.005 0.000 2.231 178 E HA 0.314 4.664 4.350 0.000 0.000 0.277 178 E C -1.187 175.411 176.600 -0.003 0.000 0.999 178 E CA -0.138 56.260 56.400 -0.003 0.000 0.827 178 E CB 0.458 30.157 29.700 -0.002 0.000 1.101 178 E HN 0.236 nan 8.360 nan 0.000 0.393 179 D N 2.628 123.026 120.400 -0.003 0.000 2.505 179 D HA 0.192 4.832 4.640 0.000 0.000 0.250 179 D C 0.681 176.980 176.300 -0.002 0.000 1.164 179 D CA -0.439 53.559 54.000 -0.003 0.000 0.870 179 D CB 1.108 41.906 40.800 -0.003 0.000 1.160 179 D HN 0.265 nan 8.370 nan 0.000 0.549 180 V N 3.393 123.306 119.914 -0.002 0.000 2.241 180 V HA -0.302 3.818 4.120 0.000 0.000 0.256 180 V C 0.715 176.809 176.094 -0.001 0.000 1.060 180 V CA 1.747 64.047 62.300 -0.001 0.000 1.065 180 V CB -0.365 31.458 31.823 -0.001 0.000 0.685 180 V HN 0.685 nan 8.190 nan 0.000 0.467 181 E N 1.320 121.519 120.200 -0.001 0.000 1.944 181 E HA 0.329 4.679 4.350 0.000 0.000 0.272 181 E C -0.302 176.297 176.600 -0.002 0.000 1.195 181 E CA 0.190 56.589 56.400 -0.001 0.000 0.926 181 E CB 0.131 29.831 29.700 -0.001 0.000 1.051 181 E HN 0.455 nan 8.360 nan 0.000 0.404 182 K N 2.947 123.346 120.400 -0.002 0.000 2.575 182 K HA 0.395 4.715 4.320 0.000 0.000 0.255 182 K C -1.385 175.215 176.600 -0.001 0.000 0.953 182 K CA -0.374 55.912 56.287 -0.002 0.000 0.840 182 K CB 1.353 33.852 32.500 -0.002 0.000 1.303 182 K HN 0.258 nan 8.250 nan 0.000 0.438 183 L N 1.412 122.634 121.223 -0.001 0.000 2.455 183 L HA 0.648 4.988 4.340 0.000 0.000 0.264 183 L C 0.155 177.024 176.870 -0.001 0.000 0.968 183 L CA -0.517 54.322 54.840 -0.001 0.000 0.827 183 L CB 2.112 44.171 42.059 -0.001 0.000 1.317 183 L HN 0.842 nan 8.230 nan 0.000 0.407 184 A N 0.958 123.777 122.820 -0.001 0.000 2.141 184 A HA 0.112 4.433 4.320 0.000 0.000 0.201 184 A C 1.520 179.103 177.584 -0.001 0.000 1.344 184 A CA 0.447 52.484 52.037 -0.001 0.000 0.971 184 A CB 0.153 19.152 19.000 -0.001 0.000 1.035 184 A HN 0.894 nan 8.150 nan 0.000 0.480 185 E N 1.432 121.632 120.200 -0.001 0.000 2.154 185 E HA -0.311 4.039 4.350 0.000 0.000 0.240 185 E C 0.701 177.301 176.600 -0.000 0.000 1.059 185 E CA 2.177 58.577 56.400 -0.000 0.000 0.954 185 E CB -0.610 29.090 29.700 -0.000 0.000 0.842 185 E HN 0.701 nan 8.360 nan 0.000 0.508 186 E N 0.000 120.200 120.200 -0.000 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 186 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440