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 1lgd_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLPTPPL DATA SEQUENCE LESVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.339 175.328 0.018 0.000 0.993 4 H CA 0.000 56.058 56.048 0.017 0.000 1.023 4 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 5 W N 4.289 125.271 121.300 -0.529 0.000 2.079 5 W HA 0.586 5.246 4.660 0.001 0.000 0.354 5 W C -0.370 176.012 176.519 -0.228 0.000 1.302 5 W CA 0.336 57.476 57.345 -0.341 0.000 1.281 5 W CB -0.217 28.888 29.460 -0.592 0.000 1.165 5 W HN 0.831 nan 8.180 nan 0.000 0.603 6 G N 0.435 109.321 108.800 0.142 0.000 2.604 6 G HA2 0.373 4.333 3.960 0.001 0.000 0.242 6 G HA3 0.373 4.333 3.960 0.001 0.000 0.242 6 G C -1.732 173.134 174.900 -0.056 0.000 1.208 6 G CA -0.683 44.362 45.100 -0.093 0.000 0.912 6 G HN 0.469 nan 8.290 nan 0.000 0.502 7 Y N 0.345 120.628 120.300 -0.030 0.000 2.675 7 Y HA 0.460 5.010 4.550 0.001 0.000 0.248 7 Y C 1.288 177.129 175.900 -0.098 0.000 1.161 7 Y CA -0.055 58.029 58.100 -0.027 0.000 1.203 7 Y CB 1.646 40.085 38.460 -0.035 0.000 1.262 7 Y HN 0.595 nan 8.280 nan 0.000 0.544 8 G N 0.726 109.529 108.800 0.005 0.000 2.716 8 G HA2 0.330 4.290 3.960 0.001 0.000 0.333 8 G HA3 0.330 4.290 3.960 0.001 0.000 0.333 8 G C 0.608 175.507 174.900 -0.001 0.000 1.168 8 G CA -0.242 44.863 45.100 0.009 0.000 1.064 8 G HN -0.047 nan 8.290 nan 0.000 0.479 9 K N 1.335 121.710 120.400 -0.042 0.000 8.137 9 K HA -0.346 3.975 4.320 0.001 0.000 0.460 9 K C 1.354 177.804 176.600 -0.250 0.000 0.567 9 K CA 2.794 58.992 56.287 -0.148 0.000 1.650 9 K CB -0.933 31.439 32.500 -0.213 0.000 1.124 9 K HN 0.750 nan 8.250 nan 0.000 0.955 10 H N -0.759 118.256 119.070 -0.091 0.000 2.592 10 H HA 0.134 4.690 4.556 0.001 0.000 0.265 10 H C 1.016 175.993 175.328 -0.584 0.000 0.955 10 H CA 0.968 56.834 56.048 -0.303 0.000 1.175 10 H CB 0.146 29.803 29.762 -0.175 0.000 1.433 10 H HN 0.490 nan 8.280 nan 0.000 0.537 11 N N -0.369 118.227 118.700 -0.172 0.000 2.240 11 N HA 0.115 4.855 4.740 0.001 0.000 0.240 11 N C 0.583 176.191 175.510 0.164 0.000 1.277 11 N CA 0.130 53.150 53.050 -0.051 0.000 0.873 11 N CB 0.038 38.538 38.487 0.021 0.000 1.222 11 N HN 0.146 nan 8.380 nan 0.000 0.507 12 G N 1.105 109.958 108.800 0.089 0.000 2.588 12 G HA2 0.323 4.283 3.960 0.001 0.000 0.278 12 G HA3 0.323 4.283 3.960 0.001 0.000 0.278 12 G C -1.500 173.062 174.900 -0.564 0.000 1.307 12 G CA -1.221 43.833 45.100 -0.077 0.000 1.016 12 G HN -0.077 nan 8.290 nan 0.000 0.503 13 P HA -0.128 nan 4.420 nan 0.000 0.217 13 P C 1.597 178.398 177.300 -0.830 0.000 1.148 13 P CA 0.980 62.978 63.100 -1.836 0.000 0.834 13 P CB 0.281 31.257 31.700 -1.207 0.000 0.783 14 E N -1.563 118.370 120.200 -0.445 0.000 2.338 14 E HA -0.160 4.190 4.350 0.001 0.000 0.197 14 E C 1.347 177.832 176.600 -0.192 0.000 1.007 14 E CA 1.085 57.319 56.400 -0.277 0.000 0.849 14 E CB -0.437 29.090 29.700 -0.288 0.000 0.774 14 E HN 0.490 nan 8.360 nan 0.000 0.506 15 H N -2.487 116.538 119.070 -0.076 0.000 2.595 15 H HA 0.015 4.571 4.556 0.001 0.000 0.265 15 H C 1.209 176.604 175.328 0.112 0.000 0.953 15 H CA 0.130 56.192 56.048 0.024 0.000 1.197 15 H CB 0.028 29.819 29.762 0.049 0.000 1.438 15 H HN 0.116 nan 8.280 nan 0.000 0.531 16 W N 1.712 123.077 121.300 0.108 0.000 2.331 16 W HA -0.205 4.455 4.660 0.001 0.000 0.291 16 W C 2.409 178.995 176.519 0.111 0.000 1.214 16 W CA 1.704 59.109 57.345 0.101 0.000 1.228 16 W CB -1.143 28.315 29.460 -0.003 0.000 1.135 16 W HN 0.548 nan 8.180 nan 0.000 0.537 17 H N 0.065 119.304 119.070 0.281 0.000 2.457 17 H HA -0.080 4.476 4.556 0.001 0.000 0.297 17 H C 1.575 176.968 175.328 0.107 0.000 1.092 17 H CA 1.638 57.787 56.048 0.169 0.000 1.309 17 H CB -0.654 29.159 29.762 0.085 0.000 1.382 17 H HN 0.147 nan 8.280 nan 0.000 0.535 18 K N 0.316 120.390 120.400 -0.543 0.000 2.097 18 K HA -0.103 4.218 4.320 0.001 0.000 0.206 18 K C 1.581 178.065 176.600 -0.194 0.000 1.049 18 K CA 1.567 57.651 56.287 -0.339 0.000 0.933 18 K CB 0.192 32.507 32.500 -0.308 0.000 0.717 18 K HN 0.369 nan 8.250 nan 0.000 0.442 19 D N -0.852 119.416 120.400 -0.219 0.000 2.338 19 D HA 0.033 4.673 4.640 0.001 0.000 0.208 19 D C -0.270 175.521 176.300 -0.849 0.000 0.997 19 D CA 0.713 54.390 54.000 -0.538 0.000 0.880 19 D CB 0.475 40.854 40.800 -0.702 0.000 0.980 19 D HN 0.044 nan 8.370 nan 0.000 0.509 20 F N 0.431 120.355 119.950 -0.044 0.000 2.691 20 F HA 0.289 4.816 4.527 0.001 0.000 0.371 20 F C -1.871 173.941 175.800 0.021 0.000 1.159 20 F CA -1.945 56.029 58.000 -0.045 0.000 1.174 20 F CB 1.906 40.833 39.000 -0.121 0.000 1.419 20 F HN -0.258 nan 8.300 nan 0.000 0.514 21 P HA -0.166 nan 4.420 nan 0.000 0.221 21 P C 1.453 178.830 177.300 0.128 0.000 1.145 21 P CA 1.214 64.393 63.100 0.131 0.000 0.795 21 P CB 0.095 31.839 31.700 0.073 0.000 0.775 22 I N -0.219 120.425 120.570 0.124 0.000 2.850 22 I HA -0.142 4.029 4.170 0.001 0.000 0.266 22 I C 2.340 178.518 176.117 0.102 0.000 1.257 22 I CA 0.821 62.177 61.300 0.093 0.000 1.465 22 I CB -1.682 36.362 38.000 0.074 0.000 1.091 22 I HN -0.105 nan 8.210 nan 0.000 0.467 23 A N 0.768 123.677 122.820 0.149 0.000 2.042 23 A HA -0.226 4.094 4.320 0.001 0.000 0.222 23 A C 1.995 179.640 177.584 0.102 0.000 1.167 23 A CA 1.660 53.792 52.037 0.158 0.000 0.649 23 A CB -0.557 18.597 19.000 0.257 0.000 0.809 23 A HN 0.508 nan 8.150 nan 0.000 0.457 24 K N -0.105 120.343 120.400 0.080 0.000 2.576 24 K HA 0.274 4.594 4.320 0.001 0.000 0.209 24 K C 0.852 177.471 176.600 0.033 0.000 1.049 24 K CA 0.065 56.371 56.287 0.032 0.000 1.140 24 K CB 0.519 33.017 32.500 -0.003 0.000 0.871 24 K HN 0.391 nan 8.250 nan 0.000 0.479 25 G N 0.856 109.685 108.800 0.049 0.000 2.611 25 G HA2 -0.031 3.930 3.960 0.001 0.000 0.273 25 G HA3 -0.031 3.930 3.960 0.001 0.000 0.273 25 G C 0.497 175.423 174.900 0.044 0.000 1.305 25 G CA -0.357 44.770 45.100 0.046 0.000 1.010 25 G HN 0.143 nan 8.290 nan 0.000 0.509 26 E N -0.685 119.543 120.200 0.047 0.000 2.479 26 E HA 0.049 4.399 4.350 0.001 0.000 0.193 26 E C 1.120 177.763 176.600 0.072 0.000 1.049 26 E CA 0.212 56.641 56.400 0.049 0.000 0.870 26 E CB 0.704 30.430 29.700 0.043 0.000 0.944 26 E HN 0.367 nan 8.360 nan 0.000 0.492 27 R N 1.073 121.627 120.500 0.090 0.000 2.711 27 R HA 0.137 4.477 4.340 0.001 0.000 0.350 27 R C -0.251 176.145 176.300 0.159 0.000 1.146 27 R CA -0.118 56.062 56.100 0.135 0.000 1.190 27 R CB 0.581 30.957 30.300 0.127 0.000 1.312 27 R HN -0.043 nan 8.270 nan 0.000 0.635 28 Q N 0.095 119.973 119.800 0.129 0.000 2.260 28 Q HA 0.409 4.750 4.340 0.001 0.000 0.238 28 Q C -0.336 175.749 176.000 0.142 0.000 0.948 28 Q CA 0.004 55.883 55.803 0.127 0.000 0.895 28 Q CB 2.193 30.981 28.738 0.083 0.000 1.218 28 Q HN 0.098 nan 8.270 nan 0.000 0.470 29 S N 1.489 117.264 115.700 0.125 0.000 2.570 29 S HA 0.660 5.131 4.470 0.001 0.000 0.286 29 S C -2.408 172.151 174.600 -0.067 0.000 1.099 29 S CA -1.098 57.110 58.200 0.012 0.000 0.913 29 S CB 2.141 65.354 63.200 0.021 0.000 1.085 29 S HN 0.424 nan 8.310 nan 0.000 0.480 30 P HA 0.556 nan 4.420 nan 0.000 0.284 30 P C -0.950 176.150 177.300 -0.333 0.000 1.292 30 P CA -0.505 62.233 63.100 -0.602 0.000 0.800 30 P CB 0.570 31.731 31.700 -0.898 0.000 1.188 31 V N -4.260 115.444 119.914 -0.351 0.000 3.160 31 V HA 0.586 4.707 4.120 0.001 0.000 0.310 31 V C -0.798 175.199 176.094 -0.160 0.000 1.181 31 V CA -1.098 61.058 62.300 -0.241 0.000 1.047 31 V CB 1.462 33.062 31.823 -0.371 0.000 1.068 31 V HN 0.418 nan 8.190 nan 0.000 0.441 32 D N 0.531 120.842 120.400 -0.147 0.000 2.256 32 D HA 0.464 5.105 4.640 0.001 0.000 0.250 32 D C -0.428 175.763 176.300 -0.182 0.000 1.093 32 D CA -0.176 53.750 54.000 -0.123 0.000 0.882 32 D CB 0.971 41.708 40.800 -0.105 0.000 1.185 32 D HN 0.641 nan 8.370 nan 0.000 0.437 33 I N 3.459 123.899 120.570 -0.217 0.000 2.297 33 I HA 0.130 4.301 4.170 0.001 0.000 0.291 33 I C 0.091 176.005 176.117 -0.338 0.000 1.033 33 I CA -0.450 60.626 61.300 -0.374 0.000 1.253 33 I CB 0.992 38.596 38.000 -0.660 0.000 1.396 33 I HN 0.346 nan 8.210 nan 0.000 0.476 34 D N 5.704 125.956 120.400 -0.246 0.000 2.411 34 D HA 0.043 4.684 4.640 0.001 0.000 0.225 34 D C 1.411 177.610 176.300 -0.169 0.000 1.156 34 D CA -0.135 53.773 54.000 -0.153 0.000 0.874 34 D CB 1.316 42.081 40.800 -0.059 0.000 1.034 34 D HN 0.666 nan 8.370 nan 0.000 0.502 35 T N 1.152 115.567 114.554 -0.232 0.000 2.897 35 T HA -0.201 4.149 4.350 0.001 0.000 0.271 35 T C 1.308 175.910 174.700 -0.163 0.000 1.084 35 T CA 1.200 63.201 62.100 -0.166 0.000 1.123 35 T CB -0.414 68.382 68.868 -0.119 0.000 0.865 35 T HN 0.498 nan 8.240 nan 0.000 0.496 36 H N 0.566 119.646 119.070 0.017 0.000 2.529 36 H HA 0.172 4.728 4.556 0.001 0.000 0.277 36 H C 2.046 177.379 175.328 0.008 0.000 0.999 36 H CA 1.335 57.393 56.048 0.016 0.000 1.256 36 H CB 0.100 29.865 29.762 0.005 0.000 1.402 36 H HN 0.412 nan 8.280 nan 0.000 0.566 37 T N -0.720 113.881 114.554 0.078 0.000 2.990 37 T HA 0.295 4.645 4.350 0.001 0.000 0.249 37 T C 1.115 175.827 174.700 0.020 0.000 1.039 37 T CA 0.259 62.383 62.100 0.041 0.000 1.036 37 T CB 0.228 69.106 68.868 0.017 0.000 0.994 37 T HN 0.340 nan 8.240 nan 0.000 0.489 38 A N 2.327 125.152 122.820 0.008 0.000 2.491 38 A HA 0.408 4.729 4.320 0.001 0.000 0.261 38 A C 0.252 177.867 177.584 0.052 0.000 1.101 38 A CA 0.017 52.077 52.037 0.039 0.000 0.772 38 A CB -0.005 19.040 19.000 0.074 0.000 1.043 38 A HN 0.297 nan 8.150 nan 0.000 0.501 39 K N 2.663 123.088 120.400 0.042 0.000 2.159 39 K HA 0.346 4.666 4.320 0.001 0.000 0.266 39 K C -0.757 175.846 176.600 0.005 0.000 0.975 39 K CA -0.608 55.696 56.287 0.029 0.000 0.865 39 K CB 0.789 33.302 32.500 0.022 0.000 1.087 39 K HN 0.713 nan 8.250 nan 0.000 0.446 40 Y N 2.780 123.004 120.300 -0.126 0.000 2.511 40 Y HA 0.040 4.590 4.550 0.001 0.000 0.332 40 Y C -0.511 175.328 175.900 -0.102 0.000 1.177 40 Y CA 0.246 58.240 58.100 -0.177 0.000 1.422 40 Y CB 0.776 39.128 38.460 -0.180 0.000 1.271 40 Y HN 0.563 nan 8.280 nan 0.000 0.550 41 D N 7.775 127.706 120.400 -0.783 0.000 2.505 41 D HA 0.318 4.958 4.640 0.001 0.000 0.250 41 D C -2.304 173.476 176.300 -0.865 0.000 1.164 41 D CA -2.625 50.999 54.000 -0.626 0.000 0.870 41 D CB 2.076 42.708 40.800 -0.279 0.000 1.160 41 D HN 0.313 nan 8.370 nan 0.000 0.549 42 P HA -0.068 nan 4.420 nan 0.000 0.226 42 P C 1.203 178.379 177.300 -0.207 0.000 1.153 42 P CA 0.708 63.536 63.100 -0.452 0.000 0.777 42 P CB 0.235 31.826 31.700 -0.180 0.000 0.794 43 S N -1.383 114.208 115.700 -0.181 0.000 2.428 43 S HA -0.030 4.441 4.470 0.001 0.000 0.230 43 S C 0.907 175.468 174.600 -0.065 0.000 1.014 43 S CA 0.207 58.353 58.200 -0.091 0.000 0.957 43 S CB -1.157 62.003 63.200 -0.067 0.000 0.784 43 S HN -0.074 nan 8.310 nan 0.000 0.499 44 L N 2.843 124.010 121.223 -0.092 0.000 2.559 44 L HA 0.282 4.623 4.340 0.001 0.000 0.274 44 L C 0.393 177.277 176.870 0.024 0.000 1.205 44 L CA 0.531 55.361 54.840 -0.016 0.000 0.907 44 L CB -0.151 41.882 42.059 -0.043 0.000 1.153 44 L HN 0.327 nan 8.230 nan 0.000 0.490 45 K N 5.486 125.924 120.400 0.063 0.000 2.126 45 K HA 0.415 4.735 4.320 0.001 0.000 0.257 45 K C -2.312 174.362 176.600 0.123 0.000 1.007 45 K CA -1.565 54.759 56.287 0.061 0.000 0.928 45 K CB 0.864 33.382 32.500 0.030 0.000 1.013 45 K HN 0.304 nan 8.250 nan 0.000 0.473 46 P HA 0.021 nan 4.420 nan 0.000 0.271 46 P C -0.680 176.658 177.300 0.065 0.000 1.218 46 P CA -0.132 63.043 63.100 0.125 0.000 0.780 46 P CB 0.468 32.202 31.700 0.058 0.000 0.901 47 L N 1.328 122.578 121.223 0.046 0.000 2.461 47 L HA 0.196 4.536 4.340 0.001 0.000 0.272 47 L C 0.833 177.631 176.870 -0.120 0.000 1.197 47 L CA 0.421 55.182 54.840 -0.131 0.000 0.836 47 L CB 0.510 42.425 42.059 -0.240 0.000 1.105 47 L HN 0.399 nan 8.230 nan 0.000 0.477 48 S N 2.952 118.556 115.700 -0.159 0.000 2.640 48 S HA 0.398 4.868 4.470 0.001 0.000 0.320 48 S C -0.953 173.517 174.600 -0.216 0.000 1.097 48 S CA -0.643 57.469 58.200 -0.148 0.000 1.092 48 S CB 1.417 64.553 63.200 -0.106 0.000 0.988 48 S HN 0.379 nan 8.310 nan 0.000 0.470 49 V N 5.381 125.135 119.914 -0.267 0.000 2.326 49 V HA 0.647 4.767 4.120 0.001 0.000 0.281 49 V C -0.602 175.261 176.094 -0.385 0.000 1.015 49 V CA -0.207 61.829 62.300 -0.440 0.000 0.823 49 V CB 1.357 32.816 31.823 -0.606 0.000 1.009 49 V HN 0.864 nan 8.190 nan 0.000 0.436 50 S N 7.211 122.763 115.700 -0.247 0.000 2.488 50 S HA 0.475 4.945 4.470 0.001 0.000 0.310 50 S C -0.041 174.645 174.600 0.142 0.000 1.093 50 S CA -0.319 57.840 58.200 -0.069 0.000 1.129 50 S CB 0.291 63.480 63.200 -0.019 0.000 0.989 50 S HN 0.863 nan 8.310 nan 0.000 0.479 51 Y N 0.509 120.788 120.300 -0.035 0.000 2.584 51 Y HA 0.041 4.591 4.550 0.001 0.000 0.254 51 Y C 1.678 177.568 175.900 -0.016 0.000 1.177 51 Y CA -0.624 57.456 58.100 -0.034 0.000 1.216 51 Y CB 0.445 38.877 38.460 -0.046 0.000 1.172 51 Y HN 0.475 nan 8.280 nan 0.000 0.529 52 D N 0.926 121.405 120.400 0.132 0.000 2.127 52 D HA -0.213 4.428 4.640 0.001 0.000 0.190 52 D C 1.541 177.880 176.300 0.065 0.000 1.000 52 D CA 1.689 55.732 54.000 0.072 0.000 0.839 52 D CB 0.205 41.031 40.800 0.042 0.000 0.955 52 D HN 0.168 nan 8.370 nan 0.000 0.446 53 Q N -0.176 119.664 119.800 0.066 0.000 2.217 53 Q HA 0.343 4.684 4.340 0.001 0.000 0.226 53 Q C -0.476 175.570 176.000 0.078 0.000 0.875 53 Q CA -0.207 55.632 55.803 0.060 0.000 0.974 53 Q CB 0.406 29.173 28.738 0.048 0.000 1.079 53 Q HN 0.268 nan 8.270 nan 0.000 0.463 54 A N 0.871 123.742 122.820 0.085 0.000 2.540 54 A HA 0.178 4.498 4.320 0.001 0.000 0.239 54 A C 0.115 177.826 177.584 0.212 0.000 1.061 54 A CA 0.562 52.668 52.037 0.115 0.000 0.758 54 A CB 0.251 19.264 19.000 0.021 0.000 0.991 54 A HN 0.132 nan 8.150 nan 0.000 0.502 55 T N 2.666 117.397 114.554 0.294 0.000 2.977 55 T HA 0.428 4.778 4.350 0.001 0.000 0.346 55 T C 0.239 175.056 174.700 0.195 0.000 1.140 55 T CA -0.044 62.180 62.100 0.207 0.000 1.040 55 T CB 0.395 69.338 68.868 0.126 0.000 1.046 55 T HN 0.930 nan 8.240 nan 0.000 0.494 56 S N 3.224 118.932 115.700 0.013 0.000 2.576 56 S HA 0.491 4.961 4.470 0.001 0.000 0.276 56 S C 0.861 175.334 174.600 -0.212 0.000 1.339 56 S CA -0.775 57.155 58.200 -0.451 0.000 1.039 56 S CB 0.907 63.862 63.200 -0.409 0.000 0.902 56 S HN 0.579 nan 8.310 nan 0.000 0.516 57 L N 0.840 121.929 121.223 -0.223 0.000 2.588 57 L HA 0.418 4.758 4.340 0.001 0.000 0.194 57 L C 1.074 177.920 176.870 -0.040 0.000 1.070 57 L CA -0.082 54.705 54.840 -0.089 0.000 0.852 57 L CB 0.063 42.084 42.059 -0.062 0.000 1.199 57 L HN 0.898 nan 8.230 nan 0.000 0.486 58 R N -0.282 120.184 120.500 -0.057 0.000 2.747 58 R HA 0.559 4.899 4.340 0.001 0.000 0.272 58 R C -1.752 174.491 176.300 -0.096 0.000 1.032 58 R CA -0.710 55.382 56.100 -0.013 0.000 0.896 58 R CB 2.107 32.386 30.300 -0.035 0.000 1.253 58 R HN -0.022 nan 8.270 nan 0.000 0.461 59 I N 2.218 122.699 120.570 -0.148 0.000 2.582 59 I HA 0.549 4.720 4.170 0.001 0.000 0.292 59 I C -1.562 174.455 176.117 -0.166 0.000 1.066 59 I CA -1.288 59.852 61.300 -0.267 0.000 1.053 59 I CB 2.029 39.672 38.000 -0.594 0.000 1.241 59 I HN 0.631 nan 8.210 nan 0.000 0.421 60 L N 4.699 125.860 121.223 -0.102 0.000 2.469 60 L HA 0.591 4.931 4.340 0.001 0.000 0.256 60 L C -1.629 175.247 176.870 0.009 0.000 1.006 60 L CA -0.723 54.083 54.840 -0.057 0.000 0.832 60 L CB 1.235 43.264 42.059 -0.050 0.000 1.421 60 L HN 0.607 nan 8.230 nan 0.000 0.410 61 N N 1.813 120.515 118.700 0.004 0.000 2.439 61 N HA 0.172 4.912 4.740 0.001 0.000 0.249 61 N C 0.072 175.585 175.510 0.006 0.000 1.003 61 N CA -0.102 52.972 53.050 0.041 0.000 0.942 61 N CB 0.714 39.210 38.487 0.014 0.000 1.115 61 N HN 0.778 nan 8.380 nan 0.000 0.505 62 N N 3.021 121.732 118.700 0.017 0.000 2.270 62 N HA 0.155 4.895 4.740 0.001 0.000 0.198 62 N C 1.039 176.455 175.510 -0.157 0.000 1.117 62 N CA 0.347 53.381 53.050 -0.026 0.000 0.845 62 N CB 0.121 38.634 38.487 0.043 0.000 0.980 62 N HN 0.648 nan 8.380 nan 0.000 0.486 63 G N -0.265 108.450 108.800 -0.142 0.000 2.217 63 G HA2 -0.291 3.670 3.960 0.001 0.000 0.246 63 G HA3 -0.291 3.670 3.960 0.001 0.000 0.246 63 G C 0.624 175.337 174.900 -0.312 0.000 0.990 63 G CA 0.512 45.444 45.100 -0.279 0.000 0.627 63 G HN 0.555 nan 8.290 nan 0.000 0.522 64 H N -0.593 118.586 119.070 0.182 0.000 3.266 64 H HA 0.654 5.210 4.556 0.001 0.000 0.246 64 H C 1.221 176.668 175.328 0.200 0.000 0.998 64 H CA 1.230 57.454 56.048 0.292 0.000 1.152 64 H CB 0.920 30.823 29.762 0.235 0.000 1.466 64 H HN 1.133 nan 8.280 nan 0.000 0.481 65 A N 0.898 123.841 122.820 0.205 0.000 2.506 65 A HA 0.499 4.819 4.320 0.001 0.000 0.305 65 A C -1.815 175.891 177.584 0.203 0.000 1.166 65 A CA -0.748 51.367 52.037 0.130 0.000 0.638 65 A CB 0.388 19.364 19.000 -0.039 0.000 1.336 65 A HN 0.100 nan 8.150 nan 0.000 0.493 66 F N 0.117 120.168 119.950 0.168 0.000 2.495 66 F HA 0.766 5.293 4.527 0.001 0.000 0.327 66 F C -0.490 175.321 175.800 0.017 0.000 1.103 66 F CA -0.845 57.169 58.000 0.024 0.000 0.949 66 F CB 1.236 40.189 39.000 -0.077 0.000 1.142 66 F HN 0.497 nan 8.300 nan 0.000 0.457 67 N N 1.903 120.626 118.700 0.038 0.000 2.362 67 N HA 0.586 5.326 4.740 0.001 0.000 0.298 67 N C -1.661 173.737 175.510 -0.185 0.000 1.048 67 N CA -1.067 51.934 53.050 -0.083 0.000 0.858 67 N CB 2.721 41.171 38.487 -0.061 0.000 1.218 67 N HN 0.425 nan 8.380 nan 0.000 0.488 68 V N 2.106 121.747 119.914 -0.456 0.000 2.370 68 V HA 0.187 4.307 4.120 0.001 0.000 0.279 68 V C -0.021 175.838 176.094 -0.392 0.000 1.029 68 V CA -0.485 61.471 62.300 -0.573 0.000 0.870 68 V CB 0.936 32.121 31.823 -1.063 0.000 0.984 68 V HN 0.650 nan 8.190 nan 0.000 0.451 69 E N 4.072 124.097 120.200 -0.293 0.000 2.242 69 E HA 0.596 4.946 4.350 0.001 0.000 0.275 69 E C -1.353 175.068 176.600 -0.297 0.000 1.002 69 E CA -0.384 55.928 56.400 -0.147 0.000 0.841 69 E CB 1.747 31.393 29.700 -0.090 0.000 1.109 69 E HN 0.473 nan 8.360 nan 0.000 0.394 70 F N 0.326 120.272 119.950 -0.005 0.000 2.575 70 F HA 0.160 4.688 4.527 0.001 0.000 0.330 70 F C 0.487 176.311 175.800 0.041 0.000 1.056 70 F CA -1.040 56.977 58.000 0.028 0.000 0.964 70 F CB 1.081 40.092 39.000 0.017 0.000 1.258 70 F HN 0.280 nan 8.300 nan 0.000 0.484 71 D N 1.792 122.328 120.400 0.226 0.000 2.346 71 D HA 0.035 4.676 4.640 0.001 0.000 0.260 71 D C -0.163 176.252 176.300 0.192 0.000 1.252 71 D CA 0.140 54.239 54.000 0.164 0.000 0.895 71 D CB 0.453 41.327 40.800 0.124 0.000 1.097 71 D HN 0.565 nan 8.370 nan 0.000 0.489 72 D N 1.068 121.598 120.400 0.218 0.000 2.525 72 D HA -0.058 4.583 4.640 0.001 0.000 0.229 72 D C 1.063 177.530 176.300 0.280 0.000 1.202 72 D CA -0.242 53.919 54.000 0.268 0.000 0.828 72 D CB -0.146 40.940 40.800 0.476 0.000 1.008 72 D HN 0.193 nan 8.370 nan 0.000 0.493 73 S N -1.521 114.292 115.700 0.189 0.000 2.496 73 S HA 0.016 4.487 4.470 0.001 0.000 0.224 73 S C 0.851 175.523 174.600 0.121 0.000 0.996 73 S CA 0.237 58.534 58.200 0.162 0.000 0.927 73 S CB 0.118 63.386 63.200 0.114 0.000 0.774 73 S HN 0.150 nan 8.310 nan 0.000 0.524 74 Q N 0.379 120.234 119.800 0.091 0.000 2.528 74 Q HA 0.443 4.784 4.340 0.001 0.000 0.289 74 Q C -1.660 174.352 176.000 0.020 0.000 1.091 74 Q CA -0.590 55.245 55.803 0.052 0.000 0.797 74 Q CB 1.565 30.332 28.738 0.048 0.000 1.466 74 Q HN -0.001 nan 8.270 nan 0.000 0.436 75 D N 1.367 121.766 120.400 -0.003 0.000 2.982 75 D HA 0.073 4.713 4.640 0.001 0.000 0.238 75 D C 0.121 176.421 176.300 0.001 0.000 1.168 75 D CA 0.288 54.273 54.000 -0.026 0.000 0.947 75 D CB 0.319 41.098 40.800 -0.035 0.000 1.147 75 D HN 0.342 nan 8.370 nan 0.000 0.450 76 K N 0.393 120.804 120.400 0.019 0.000 2.005 76 K HA 0.129 4.450 4.320 0.001 0.000 0.214 76 K C 0.956 177.588 176.600 0.053 0.000 1.030 76 K CA 0.330 56.640 56.287 0.038 0.000 0.955 76 K CB 0.090 32.622 32.500 0.053 0.000 0.767 76 K HN 0.035 nan 8.250 nan 0.000 0.446 77 A N 2.657 125.503 122.820 0.044 0.000 2.539 77 A HA 0.338 4.659 4.320 0.001 0.000 0.306 77 A C -0.152 177.523 177.584 0.152 0.000 1.392 77 A CA -0.425 51.664 52.037 0.087 0.000 1.060 77 A CB -0.589 18.295 19.000 -0.193 0.000 1.134 77 A HN 0.215 nan 8.150 nan 0.000 0.542 78 V N 0.999 121.035 119.914 0.202 0.000 3.001 78 V HA 0.879 4.999 4.120 0.001 0.000 0.314 78 V C -0.842 175.297 176.094 0.075 0.000 1.099 78 V CA -1.143 61.236 62.300 0.131 0.000 0.989 78 V CB 1.733 33.566 31.823 0.018 0.000 1.040 78 V HN 0.716 nan 8.190 nan 0.000 0.434 79 L N 2.745 123.956 121.223 -0.020 0.000 2.346 79 L HA 0.854 5.195 4.340 0.001 0.000 0.276 79 L C -0.304 176.481 176.870 -0.142 0.000 1.006 79 L CA 0.043 54.752 54.840 -0.218 0.000 0.817 79 L CB 1.561 43.278 42.059 -0.570 0.000 1.272 79 L HN 0.992 nan 8.230 nan 0.000 0.421 80 K N 2.637 122.943 120.400 -0.156 0.000 2.499 80 K HA 0.875 5.196 4.320 0.001 0.000 0.277 80 K C -0.388 176.132 176.600 -0.133 0.000 1.025 80 K CA -0.648 55.581 56.287 -0.097 0.000 0.900 80 K CB 1.571 34.037 32.500 -0.056 0.000 1.494 80 K HN 0.921 nan 8.250 nan 0.000 0.442 81 G N -0.093 108.653 108.800 -0.090 0.000 2.642 81 G HA2 0.129 4.090 3.960 0.001 0.000 0.231 81 G HA3 0.129 4.090 3.960 0.001 0.000 0.231 81 G C 0.486 175.321 174.900 -0.109 0.000 1.338 81 G CA -0.001 45.051 45.100 -0.079 0.000 0.883 81 G HN 1.382 nan 8.290 nan 0.000 0.570 82 G N -0.698 108.067 108.800 -0.058 0.000 2.596 82 G HA2 -0.056 3.905 3.960 0.001 0.000 0.295 82 G HA3 -0.056 3.905 3.960 0.001 0.000 0.295 82 G C -0.320 174.583 174.900 0.006 0.000 1.240 82 G CA 1.648 46.739 45.100 -0.015 0.000 0.985 82 G HN 1.604 nan 8.290 nan 0.000 0.555 83 P HA 0.233 nan 4.420 nan 0.000 0.249 83 P C 0.675 177.944 177.300 -0.051 0.000 1.229 83 P CA 0.309 63.406 63.100 -0.006 0.000 0.788 83 P CB -0.020 31.688 31.700 0.013 0.000 1.072 84 L N 0.200 121.362 121.223 -0.101 0.000 2.399 84 L HA 0.251 4.592 4.340 0.001 0.000 0.266 84 L C 1.714 178.599 176.870 0.026 0.000 1.114 84 L CA -0.319 54.474 54.840 -0.078 0.000 0.804 84 L CB 0.546 42.480 42.059 -0.208 0.000 1.146 84 L HN -0.203 nan 8.230 nan 0.000 0.451 85 D N 0.699 121.163 120.400 0.107 0.000 2.269 85 D HA 0.050 4.691 4.640 0.001 0.000 0.220 85 D C 0.788 177.126 176.300 0.064 0.000 0.962 85 D CA 0.931 54.974 54.000 0.072 0.000 0.884 85 D CB 0.576 41.411 40.800 0.058 0.000 1.023 85 D HN 0.632 nan 8.370 nan 0.000 0.484 86 G N -1.083 107.786 108.800 0.115 0.000 3.099 86 G HA2 0.423 4.383 3.960 0.001 0.000 0.151 86 G HA3 0.423 4.383 3.960 0.001 0.000 0.151 86 G C -0.698 174.234 174.900 0.053 0.000 1.265 86 G CA -0.164 44.940 45.100 0.006 0.000 0.981 86 G HN 0.100 nan 8.290 nan 0.000 0.601 87 T N 0.331 114.839 114.554 -0.077 0.000 2.794 87 T HA 0.540 4.890 4.350 0.001 0.000 0.280 87 T C -1.588 173.008 174.700 -0.173 0.000 0.987 87 T CA 0.177 62.242 62.100 -0.058 0.000 0.993 87 T CB 0.949 69.749 68.868 -0.113 0.000 0.939 87 T HN 0.262 nan 8.240 nan 0.000 0.449 88 Y N 1.719 121.912 120.300 -0.180 0.000 2.331 88 Y HA 0.443 4.994 4.550 0.001 0.000 0.334 88 Y C 0.788 176.575 175.900 -0.188 0.000 0.960 88 Y CA -1.178 56.805 58.100 -0.195 0.000 1.130 88 Y CB 1.437 39.818 38.460 -0.131 0.000 1.164 88 Y HN 0.319 nan 8.280 nan 0.000 0.458 89 R N 2.737 123.029 120.500 -0.346 0.000 2.308 89 R HA 0.306 4.646 4.340 0.001 0.000 0.305 89 R C -0.892 175.313 176.300 -0.159 0.000 1.053 89 R CA -1.020 54.878 56.100 -0.337 0.000 0.957 89 R CB 1.125 30.987 30.300 -0.730 0.000 1.022 89 R HN 0.530 nan 8.270 nan 0.000 0.461 90 L N 4.443 125.624 121.223 -0.071 0.000 2.462 90 L HA 0.076 4.417 4.340 0.001 0.000 0.272 90 L C 0.582 177.387 176.870 -0.108 0.000 1.166 90 L CA 0.823 55.474 54.840 -0.314 0.000 0.880 90 L CB 0.457 42.185 42.059 -0.552 0.000 1.142 90 L HN 0.790 nan 8.230 nan 0.000 0.473 91 I N 2.590 123.162 120.570 0.002 0.000 3.300 91 I HA 0.175 4.345 4.170 0.001 0.000 0.279 91 I C -0.222 175.991 176.117 0.159 0.000 1.172 91 I CA 0.054 61.449 61.300 0.159 0.000 1.431 91 I CB 0.304 38.430 38.000 0.210 0.000 1.240 91 I HN 0.893 nan 8.210 nan 0.000 0.453 92 Q N 0.388 120.245 119.800 0.094 0.000 2.633 92 Q HA 0.413 4.754 4.340 0.001 0.000 0.289 92 Q C -1.204 174.902 176.000 0.176 0.000 0.940 92 Q CA -0.794 55.106 55.803 0.163 0.000 0.785 92 Q CB 1.477 30.240 28.738 0.042 0.000 1.467 92 Q HN 0.176 nan 8.270 nan 0.000 0.401 93 F N -1.246 118.799 119.950 0.158 0.000 2.588 93 F HA 0.927 5.455 4.527 0.001 0.000 0.314 93 F C -0.853 174.926 175.800 -0.036 0.000 1.069 93 F CA -0.592 57.401 58.000 -0.011 0.000 0.931 93 F CB 1.988 40.947 39.000 -0.068 0.000 1.260 93 F HN 0.879 nan 8.300 nan 0.000 0.465 94 H N -0.544 118.564 119.070 0.064 0.000 2.948 94 H HA 0.592 5.149 4.556 0.001 0.000 0.315 94 H C -2.310 172.826 175.328 -0.319 0.000 1.360 94 H CA -1.105 54.831 56.048 -0.187 0.000 1.125 94 H CB 1.575 31.252 29.762 -0.142 0.000 1.844 94 H HN 0.659 nan 8.280 nan 0.000 0.529 95 F N -0.096 119.802 119.950 -0.087 0.000 2.598 95 F HA 0.499 5.027 4.527 0.001 0.000 0.327 95 F C 0.287 176.178 175.800 0.153 0.000 1.057 95 F CA -0.650 57.405 58.000 0.091 0.000 0.957 95 F CB 1.813 40.907 39.000 0.158 0.000 1.278 95 F HN 0.408 nan 8.300 nan 0.000 0.484 96 H N -0.087 119.305 119.070 0.536 0.000 2.600 96 H HA 0.399 4.955 4.556 0.001 0.000 0.357 96 H C -1.500 174.174 175.328 0.577 0.000 1.106 96 H CA -0.900 55.362 56.048 0.357 0.000 1.193 96 H CB 2.254 32.183 29.762 0.278 0.000 1.594 96 H HN 0.810 nan 8.280 nan 0.000 0.526 97 W N 1.219 122.781 121.300 0.436 0.000 3.025 97 W HA 0.653 5.313 4.660 0.001 0.000 0.343 97 W C -0.926 175.828 176.519 0.392 0.000 1.246 97 W CA -1.309 56.261 57.345 0.374 0.000 1.178 97 W CB 0.501 30.207 29.460 0.409 0.000 1.463 97 W HN 0.704 nan 8.180 nan 0.000 0.578 98 G N -0.136 108.979 108.800 0.526 0.000 2.601 98 G HA2 0.431 4.391 3.960 0.001 0.000 0.317 98 G HA3 0.431 4.391 3.960 0.001 0.000 0.317 98 G C 0.311 175.461 174.900 0.416 0.000 1.246 98 G CA -0.423 44.946 45.100 0.447 0.000 1.012 98 G HN 0.902 nan 8.290 nan 0.000 0.494 99 S N -1.357 114.536 115.700 0.321 0.000 2.470 99 S HA 0.216 4.687 4.470 0.001 0.000 0.225 99 S C 0.788 175.502 174.600 0.191 0.000 1.006 99 S CA 0.221 58.568 58.200 0.245 0.000 0.934 99 S CB -0.232 63.087 63.200 0.198 0.000 0.778 99 S HN 0.292 nan 8.310 nan 0.000 0.517 100 L N 0.892 122.222 121.223 0.179 0.000 2.333 100 L HA 0.472 4.813 4.340 0.001 0.000 0.263 100 L C 0.103 177.037 176.870 0.106 0.000 1.014 100 L CA -0.880 54.032 54.840 0.120 0.000 0.820 100 L CB 1.591 43.708 42.059 0.096 0.000 1.352 100 L HN -0.155 nan 8.230 nan 0.000 0.421 101 D N 1.265 121.706 120.400 0.068 0.000 2.218 101 D HA -0.093 4.548 4.640 0.001 0.000 0.204 101 D C 1.750 178.067 176.300 0.028 0.000 0.976 101 D CA 1.243 55.274 54.000 0.051 0.000 0.853 101 D CB 0.063 40.880 40.800 0.028 0.000 0.939 101 D HN 0.800 nan 8.370 nan 0.000 0.481 102 G N -0.100 108.709 108.800 0.014 0.000 2.848 102 G HA2 -0.047 3.914 3.960 0.001 0.000 0.208 102 G HA3 -0.047 3.914 3.960 0.001 0.000 0.208 102 G C 0.452 175.313 174.900 -0.064 0.000 1.152 102 G CA 0.089 45.172 45.100 -0.028 0.000 0.789 102 G HN 0.376 nan 8.290 nan 0.000 0.531 103 Q N -3.446 116.323 119.800 -0.051 0.000 2.575 103 Q HA 0.583 4.923 4.340 0.001 0.000 0.290 103 Q C 0.039 175.929 176.000 -0.183 0.000 0.963 103 Q CA -0.470 55.222 55.803 -0.186 0.000 0.783 103 Q CB 1.414 30.072 28.738 -0.133 0.000 1.467 103 Q HN 0.372 nan 8.270 nan 0.000 0.402 104 G N 0.528 109.001 108.800 -0.546 0.000 3.382 104 G HA2 -0.142 3.818 3.960 0.001 0.000 0.214 104 G HA3 -0.142 3.818 3.960 0.001 0.000 0.214 104 G C 0.060 174.812 174.900 -0.246 0.000 1.025 104 G CA 0.125 45.033 45.100 -0.320 0.000 0.869 104 G HN 1.116 nan 8.290 nan 0.000 0.458 105 S N 0.402 116.010 115.700 -0.154 0.000 2.614 105 S HA 0.596 5.067 4.470 0.001 0.000 0.265 105 S C 0.834 175.422 174.600 -0.020 0.000 1.303 105 S CA 0.572 58.834 58.200 0.104 0.000 1.000 105 S CB 2.041 65.462 63.200 0.368 0.000 0.935 105 S HN 0.339 nan 8.310 nan 0.000 0.551 106 E N 0.583 120.869 120.200 0.142 0.000 2.065 106 E HA 0.040 4.390 4.350 0.001 0.000 0.191 106 E C -0.094 176.502 176.600 -0.006 0.000 0.960 106 E CA 0.425 56.865 56.400 0.066 0.000 0.824 106 E CB -0.232 29.453 29.700 -0.024 0.000 0.793 106 E HN 0.772 nan 8.360 nan 0.000 0.459 107 H N 0.808 119.973 119.070 0.160 0.000 2.690 107 H HA 0.115 4.671 4.556 0.001 0.000 0.365 107 H C 0.100 175.559 175.328 0.219 0.000 1.142 107 H CA 0.545 56.698 56.048 0.175 0.000 1.417 107 H CB 0.833 30.744 29.762 0.249 0.000 1.446 107 H HN 0.038 nan 8.280 nan 0.000 0.599 108 T N -0.972 113.684 114.554 0.170 0.000 2.916 108 T HA 0.615 4.966 4.350 0.001 0.000 0.292 108 T C -0.847 173.816 174.700 -0.062 0.000 1.055 108 T CA -1.035 61.066 62.100 0.002 0.000 1.009 108 T CB 1.249 70.073 68.868 -0.073 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.345 122.168 119.914 -0.152 0.000 2.378 109 V HA 0.354 4.475 4.120 0.001 0.000 0.288 109 V C -0.339 175.661 176.094 -0.156 0.000 1.016 109 V CA -0.680 61.507 62.300 -0.190 0.000 0.840 109 V CB 0.927 32.672 31.823 -0.131 0.000 0.994 109 V HN 1.121 nan 8.190 nan 0.000 0.431 110 D N 4.162 124.471 120.400 -0.151 0.000 2.701 110 D HA -0.226 4.414 4.640 0.001 0.000 0.235 110 D C 0.966 177.215 176.300 -0.085 0.000 1.155 110 D CA 1.280 55.225 54.000 -0.093 0.000 0.649 110 D CB -0.662 40.098 40.800 -0.067 0.000 1.050 110 D HN 1.016 nan 8.370 nan 0.000 0.425 111 K N -3.427 116.914 120.400 -0.099 0.000 3.547 111 K HA -0.261 4.059 4.320 0.001 0.000 0.309 111 K C 0.189 176.711 176.600 -0.130 0.000 1.324 111 K CA 1.398 57.628 56.287 -0.095 0.000 0.988 111 K CB -0.792 31.668 32.500 -0.067 0.000 1.261 111 K HN 0.143 nan 8.250 nan 0.000 0.444 112 K N 2.331 122.627 120.400 -0.174 0.000 2.234 112 K HA 0.268 4.589 4.320 0.001 0.000 0.282 112 K C -0.287 176.109 176.600 -0.339 0.000 1.039 112 K CA -0.105 56.028 56.287 -0.258 0.000 0.928 112 K CB 0.936 33.254 32.500 -0.304 0.000 1.039 112 K HN 0.062 nan 8.250 nan 0.000 0.470 113 K N 2.316 122.519 120.400 -0.328 0.000 2.098 113 K HA 0.299 4.620 4.320 0.001 0.000 0.261 113 K C -0.518 175.826 176.600 -0.427 0.000 0.987 113 K CA -0.606 55.498 56.287 -0.306 0.000 0.916 113 K CB 0.768 33.100 32.500 -0.281 0.000 1.039 113 K HN 0.348 nan 8.250 nan 0.000 0.455 114 Y N -0.501 119.705 120.300 -0.157 0.000 2.545 114 Y HA 0.259 4.810 4.550 0.001 0.000 0.324 114 Y C 1.268 177.165 175.900 -0.006 0.000 1.220 114 Y CA -0.397 57.666 58.100 -0.061 0.000 1.290 114 Y CB 1.200 39.671 38.460 0.018 0.000 1.355 114 Y HN 0.723 nan 8.280 nan 0.000 0.516 115 A N 0.584 123.545 122.820 0.235 0.000 2.014 115 A HA 0.416 4.737 4.320 0.001 0.000 0.218 115 A C 0.693 178.432 177.584 0.258 0.000 1.163 115 A CA 1.534 53.676 52.037 0.176 0.000 0.652 115 A CB -0.500 18.585 19.000 0.142 0.000 0.808 115 A HN 0.747 nan 8.150 nan 0.000 0.449 116 A N -1.603 121.421 122.820 0.340 0.000 2.566 116 A HA 0.641 4.961 4.320 0.001 0.000 0.290 116 A C -1.064 176.788 177.584 0.447 0.000 1.071 116 A CA -0.165 52.140 52.037 0.446 0.000 0.658 116 A CB 0.656 19.980 19.000 0.540 0.000 1.285 116 A HN 0.247 nan 8.150 nan 0.000 0.427 117 E N 0.028 120.496 120.200 0.447 0.000 2.292 117 E HA 0.550 4.900 4.350 0.001 0.000 0.272 117 E C -1.970 174.713 176.600 0.139 0.000 0.881 117 E CA -0.662 55.899 56.400 0.269 0.000 0.754 117 E CB 1.796 31.619 29.700 0.205 0.000 1.201 117 E HN 0.831 nan 8.360 nan 0.000 0.425 118 L N 4.464 125.689 121.223 0.005 0.000 2.295 118 L HA 0.447 4.788 4.340 0.001 0.000 0.285 118 L C -1.551 175.223 176.870 -0.160 0.000 1.035 118 L CA -0.130 54.537 54.840 -0.289 0.000 0.806 118 L CB 1.082 42.968 42.059 -0.287 0.000 1.214 118 L HN 0.650 nan 8.230 nan 0.000 0.426 119 H N 5.478 124.386 119.070 -0.269 0.000 2.587 119 H HA 0.491 5.048 4.556 0.001 0.000 0.325 119 H C -1.083 174.125 175.328 -0.201 0.000 1.012 119 H CA -0.836 55.104 56.048 -0.180 0.000 1.213 119 H CB 1.440 31.085 29.762 -0.196 0.000 1.431 119 H HN 0.496 nan 8.280 nan 0.000 0.492 120 L N 4.502 125.759 121.223 0.056 0.000 2.265 120 L HA 0.288 4.628 4.340 0.001 0.000 0.289 120 L C -0.468 176.385 176.870 -0.028 0.000 1.033 120 L CA -0.690 54.165 54.840 0.026 0.000 0.814 120 L CB 1.302 43.419 42.059 0.097 0.000 1.203 120 L HN 0.368 nan 8.230 nan 0.000 0.423 121 V N 2.906 122.761 119.914 -0.098 0.000 2.394 121 V HA 0.398 4.519 4.120 0.001 0.000 0.282 121 V C -0.520 175.497 176.094 -0.128 0.000 1.031 121 V CA -0.636 61.662 62.300 -0.004 0.000 0.881 121 V CB 0.960 32.860 31.823 0.128 0.000 0.982 121 V HN 0.647 nan 8.190 nan 0.000 0.451 122 H N 3.351 122.513 119.070 0.155 0.000 2.747 122 H HA 0.662 5.218 4.556 0.001 0.000 0.371 122 H C -0.783 174.788 175.328 0.405 0.000 1.161 122 H CA -0.672 55.496 56.048 0.199 0.000 1.167 122 H CB 1.702 31.530 29.762 0.110 0.000 1.732 122 H HN 0.786 nan 8.280 nan 0.000 0.544 123 W N 1.189 122.737 121.300 0.413 0.000 2.761 123 W HA 0.423 5.083 4.660 0.001 0.000 0.340 123 W C -0.843 175.702 176.519 0.045 0.000 1.072 123 W CA -0.914 56.619 57.345 0.314 0.000 1.215 123 W CB 1.067 30.729 29.460 0.338 0.000 1.420 123 W HN 0.465 nan 8.180 nan 0.000 0.519 124 N N 2.616 121.297 118.700 -0.032 0.000 2.416 124 N HA 0.041 4.782 4.740 0.001 0.000 0.265 124 N C 0.347 175.746 175.510 -0.185 0.000 1.195 124 N CA 0.587 53.234 53.050 -0.672 0.000 0.943 124 N CB 0.653 38.788 38.487 -0.587 0.000 1.115 124 N HN 0.389 nan 8.380 nan 0.000 0.481 128 Y N 1.819 122.173 120.300 0.091 0.000 2.511 128 Y HA 0.207 4.757 4.550 0.001 0.000 0.279 128 Y C 1.866 177.818 175.900 0.088 0.000 1.157 128 Y CA 0.657 58.804 58.100 0.079 0.000 1.300 128 Y CB 1.070 39.560 38.460 0.050 0.000 1.052 128 Y HN 0.517 nan 8.280 nan 0.000 0.529 129 G N 0.740 109.732 108.800 0.321 0.000 2.383 129 G HA2 -0.321 3.639 3.960 0.001 0.000 0.229 129 G HA3 -0.321 3.639 3.960 0.001 0.000 0.229 129 G C -0.238 174.711 174.900 0.082 0.000 1.089 129 G CA 0.472 45.706 45.100 0.225 0.000 0.640 129 G HN 0.526 nan 8.290 nan 0.000 0.510 130 D N -2.249 117.989 120.400 -0.271 0.000 2.653 130 D HA 0.514 5.155 4.640 0.001 0.000 0.258 130 D C 0.501 176.186 176.300 -1.025 0.000 1.252 130 D CA -0.233 53.234 54.000 -0.889 0.000 0.777 130 D CB -0.011 40.560 40.800 -0.381 0.000 1.339 130 D HN 0.296 nan 8.370 nan 0.000 0.422 131 F N 1.015 120.089 119.950 -1.459 0.000 2.126 131 F HA 0.015 4.542 4.527 0.001 0.000 0.299 131 F C 2.151 177.717 175.800 -0.390 0.000 1.096 131 F CA 2.378 59.835 58.000 -0.905 0.000 1.255 131 F CB -0.313 38.265 39.000 -0.704 0.000 0.997 131 F HN 0.528 nan 8.300 nan 0.000 0.479 132 G N 0.075 108.713 108.800 -0.269 0.000 2.440 132 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 132 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 132 G C 1.688 176.416 174.900 -0.287 0.000 1.154 132 G CA 1.048 46.008 45.100 -0.232 0.000 0.767 132 G HN 0.367 nan 8.290 nan 0.000 0.552 133 K N 0.341 120.586 120.400 -0.258 0.000 2.076 133 K HA 0.247 4.568 4.320 0.001 0.000 0.204 133 K C 2.950 179.349 176.600 -0.335 0.000 1.051 133 K CA 0.703 56.852 56.287 -0.230 0.000 0.949 133 K CB -0.137 32.291 32.500 -0.119 0.000 0.726 133 K HN 0.233 nan 8.250 nan 0.000 0.443 134 A N 1.127 123.773 122.820 -0.291 0.000 1.940 134 A HA -0.142 4.178 4.320 0.001 0.000 0.219 134 A C 2.252 179.620 177.584 -0.359 0.000 1.176 134 A CA 1.372 53.261 52.037 -0.248 0.000 0.631 134 A CB -0.799 18.284 19.000 0.138 0.000 0.814 134 A HN 0.154 nan 8.150 nan 0.000 0.446 135 V N 0.104 119.705 119.914 -0.521 0.000 2.688 135 V HA -0.256 3.865 4.120 0.001 0.000 0.256 135 V C 2.032 177.942 176.094 -0.307 0.000 1.084 135 V CA 2.420 64.417 62.300 -0.504 0.000 1.103 135 V CB -0.594 30.765 31.823 -0.773 0.000 0.688 135 V HN 0.747 nan 8.190 nan 0.000 0.480 136 Q N -1.035 118.584 119.800 -0.301 0.000 2.360 136 Q HA 0.138 4.478 4.340 0.001 0.000 0.202 136 Q C 0.150 176.018 176.000 -0.220 0.000 0.915 136 Q CA -0.006 55.664 55.803 -0.223 0.000 0.943 136 Q CB 0.383 29.003 28.738 -0.196 0.000 1.064 136 Q HN 0.554 nan 8.270 nan 0.000 0.511 137 Q N 0.708 120.334 119.800 -0.291 0.000 2.274 137 Q HA 0.181 4.521 4.340 0.001 0.000 0.260 137 Q C -1.791 174.148 176.000 -0.101 0.000 0.974 137 Q CA -2.187 53.459 55.803 -0.263 0.000 0.876 137 Q CB 1.245 29.625 28.738 -0.598 0.000 1.297 137 Q HN -0.062 nan 8.270 nan 0.000 0.446 138 P HA -0.159 nan 4.420 nan 0.000 0.218 138 P C 0.228 177.567 177.300 0.064 0.000 1.148 138 P CA 1.400 64.512 63.100 0.020 0.000 0.822 138 P CB 0.351 32.071 31.700 0.034 0.000 0.784 139 D N -1.333 119.142 120.400 0.125 0.000 2.559 139 D HA 0.130 4.770 4.640 0.001 0.000 0.234 139 D C 1.619 178.113 176.300 0.323 0.000 1.226 139 D CA -0.399 53.726 54.000 0.209 0.000 0.830 139 D CB -0.934 39.995 40.800 0.215 0.000 1.028 139 D HN 0.036 nan 8.370 nan 0.000 0.492 140 G N 0.236 109.165 108.800 0.215 0.000 2.408 140 G HA2 0.122 4.082 3.960 0.001 0.000 0.215 140 G HA3 0.122 4.082 3.960 0.001 0.000 0.215 140 G C 0.654 175.748 174.900 0.323 0.000 1.156 140 G CA 0.262 45.494 45.100 0.220 0.000 0.793 140 G HN 0.296 nan 8.290 nan 0.000 0.535 141 L N -0.206 121.176 121.223 0.264 0.000 2.341 141 L HA 0.758 5.098 4.340 0.001 0.000 0.267 141 L C -0.612 176.316 176.870 0.097 0.000 1.009 141 L CA -1.142 53.858 54.840 0.267 0.000 0.819 141 L CB 2.477 44.603 42.059 0.111 0.000 1.323 141 L HN 0.045 nan 8.230 nan 0.000 0.425 142 A N 1.979 124.808 122.820 0.015 0.000 2.359 142 A HA 0.783 5.103 4.320 0.001 0.000 0.303 142 A C -1.142 176.320 177.584 -0.205 0.000 1.066 142 A CA -0.465 51.375 52.037 -0.328 0.000 0.730 142 A CB 1.680 20.236 19.000 -0.739 0.000 1.211 142 A HN 0.353 nan 8.150 nan 0.000 0.439 143 V N 3.483 123.124 119.914 -0.455 0.000 2.487 143 V HA 0.395 4.516 4.120 0.001 0.000 0.298 143 V C -0.176 175.750 176.094 -0.281 0.000 1.028 143 V CA -0.473 61.572 62.300 -0.424 0.000 0.860 143 V CB 1.606 32.827 31.823 -1.003 0.000 0.991 143 V HN 0.842 nan 8.190 nan 0.000 0.427 144 L N 4.379 125.578 121.223 -0.040 0.000 2.265 144 L HA 0.736 5.077 4.340 0.001 0.000 0.288 144 L C 0.641 177.573 176.870 0.104 0.000 1.058 144 L CA -0.025 54.818 54.840 0.005 0.000 0.809 144 L CB 0.838 42.930 42.059 0.055 0.000 1.179 144 L HN 0.815 nan 8.230 nan 0.000 0.429 145 G N 6.344 115.228 108.800 0.140 0.000 2.368 145 G HA2 0.623 4.584 3.960 0.001 0.000 0.320 145 G HA3 0.623 4.584 3.960 0.001 0.000 0.320 145 G C -0.909 173.935 174.900 -0.093 0.000 1.158 145 G CA -0.430 44.783 45.100 0.187 0.000 0.912 145 G HN 0.556 nan 8.290 nan 0.000 0.456 146 I N 1.820 122.316 120.570 -0.124 0.000 2.466 146 I HA 0.338 4.508 4.170 0.001 0.000 0.289 146 I C -0.782 175.222 176.117 -0.188 0.000 1.026 146 I CA -0.695 60.499 61.300 -0.177 0.000 1.078 146 I CB 2.043 40.014 38.000 -0.048 0.000 1.249 146 I HN 0.256 nan 8.210 nan 0.000 0.429 147 F N 5.964 125.880 119.950 -0.056 0.000 2.389 147 F HA 0.426 4.953 4.527 0.001 0.000 0.337 147 F C -0.066 175.668 175.800 -0.110 0.000 1.112 147 F CA -0.431 57.451 58.000 -0.197 0.000 1.192 147 F CB 0.644 39.159 39.000 -0.808 0.000 1.185 147 F HN 0.139 nan 8.300 nan 0.000 0.552 148 L N 3.052 124.417 121.223 0.237 0.000 2.346 148 L HA 0.497 4.838 4.340 0.001 0.000 0.276 148 L C -0.413 176.609 176.870 0.254 0.000 1.006 148 L CA -0.726 54.245 54.840 0.219 0.000 0.817 148 L CB 1.837 44.050 42.059 0.257 0.000 1.272 148 L HN 0.624 nan 8.230 nan 0.000 0.421 149 K N 1.594 122.118 120.400 0.207 0.000 2.395 149 K HA 0.825 5.146 4.320 0.001 0.000 0.247 149 K C -1.281 175.387 176.600 0.112 0.000 0.973 149 K CA -0.940 55.479 56.287 0.219 0.000 0.828 149 K CB 1.997 34.660 32.500 0.272 0.000 1.272 149 K HN 0.160 nan 8.250 nan 0.000 0.439 150 V N 1.525 121.485 119.914 0.077 0.000 2.530 150 V HA 0.533 4.653 4.120 0.001 0.000 0.282 150 V C 0.613 176.723 176.094 0.028 0.000 1.048 150 V CA 0.753 63.072 62.300 0.031 0.000 0.997 150 V CB 0.460 32.290 31.823 0.011 0.000 0.987 150 V HN 1.107 nan 8.190 nan 0.000 0.477 151 G N 3.325 112.134 108.800 0.014 0.000 2.825 151 G HA2 0.199 4.160 3.960 0.001 0.000 0.100 151 G HA3 0.199 4.160 3.960 0.001 0.000 0.100 151 G C -0.372 174.531 174.900 0.005 0.000 1.195 151 G CA -0.153 44.955 45.100 0.014 0.000 1.317 151 G HN 0.564 nan 8.290 nan 0.000 0.632 152 S N 0.920 116.626 115.700 0.010 0.000 2.580 152 S HA 0.601 5.071 4.470 0.001 0.000 0.274 152 S C 0.694 175.298 174.600 0.005 0.000 1.329 152 S CA 0.229 58.433 58.200 0.007 0.000 1.036 152 S CB 1.263 64.470 63.200 0.012 0.000 0.919 152 S HN 1.252 nan 8.310 nan 0.000 0.515 153 A N 2.209 125.030 122.820 0.000 0.000 2.498 153 A HA 0.307 4.627 4.320 0.001 0.000 0.239 153 A C 0.252 177.847 177.584 0.019 0.000 1.068 153 A CA -0.088 51.949 52.037 -0.000 0.000 0.766 153 A CB -0.024 18.974 19.000 -0.003 0.000 1.003 153 A HN 0.594 nan 8.150 nan 0.000 0.497 154 K N 3.036 123.454 120.400 0.030 0.000 2.267 154 K HA 0.409 4.730 4.320 0.001 0.000 0.282 154 K C -2.146 174.497 176.600 0.072 0.000 1.078 154 K CA -2.101 54.221 56.287 0.058 0.000 0.903 154 K CB 0.965 33.517 32.500 0.086 0.000 1.111 154 K HN 0.303 nan 8.250 nan 0.000 0.475 155 P HA -0.075 nan 4.420 nan 0.000 0.217 155 P C 0.872 178.231 177.300 0.099 0.000 1.150 155 P CA 1.003 64.142 63.100 0.065 0.000 0.832 155 P CB 0.267 31.993 31.700 0.043 0.000 0.787 156 G N -0.617 108.248 108.800 0.107 0.000 2.534 156 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 156 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 156 G C 1.300 176.388 174.900 0.313 0.000 1.128 156 G CA 0.163 45.345 45.100 0.137 0.000 0.784 156 G HN 0.226 nan 8.290 nan 0.000 0.542 157 L N -0.176 121.220 121.223 0.288 0.000 2.375 157 L HA 0.269 4.610 4.340 0.001 0.000 0.215 157 L C 2.557 179.604 176.870 0.295 0.000 1.108 157 L CA 1.066 56.119 54.840 0.354 0.000 0.830 157 L CB -0.072 42.131 42.059 0.241 0.000 0.959 157 L HN 0.186 nan 8.230 nan 0.000 0.457 158 Q N 0.216 120.145 119.800 0.215 0.000 2.152 158 Q HA -0.259 4.082 4.340 0.001 0.000 0.206 158 Q C 2.139 178.255 176.000 0.195 0.000 0.985 158 Q CA 1.918 57.814 55.803 0.156 0.000 0.863 158 Q CB -0.094 28.707 28.738 0.105 0.000 0.904 158 Q HN 0.438 nan 8.270 nan 0.000 0.422 159 K N -1.154 119.430 120.400 0.308 0.000 2.097 159 K HA -0.107 4.213 4.320 0.001 0.000 0.206 159 K C 1.905 178.733 176.600 0.381 0.000 1.049 159 K CA 1.342 57.847 56.287 0.364 0.000 0.933 159 K CB -0.013 32.790 32.500 0.505 0.000 0.717 159 K HN 0.086 nan 8.250 nan 0.000 0.442 160 V N 0.513 120.617 119.914 0.317 0.000 2.270 160 V HA -0.211 3.910 4.120 0.001 0.000 0.245 160 V C 2.202 178.239 176.094 -0.095 0.000 1.043 160 V CA 1.408 63.717 62.300 0.016 0.000 1.014 160 V CB -0.293 31.582 31.823 0.086 0.000 0.645 160 V HN 0.074 nan 8.190 nan 0.000 0.447 161 V N 0.449 120.371 119.914 0.014 0.000 2.332 161 V HA -0.282 3.839 4.120 0.001 0.000 0.248 161 V C 2.182 178.236 176.094 -0.066 0.000 1.055 161 V CA 2.267 64.545 62.300 -0.037 0.000 1.038 161 V CB -0.704 31.117 31.823 -0.003 0.000 0.651 161 V HN 0.575 nan 8.190 nan 0.000 0.450 162 D N -0.902 119.494 120.400 -0.007 0.000 2.310 162 D HA -0.082 4.559 4.640 0.001 0.000 0.212 162 D C 1.721 178.003 176.300 -0.031 0.000 0.965 162 D CA 0.842 54.840 54.000 -0.003 0.000 0.879 162 D CB 0.220 41.047 40.800 0.045 0.000 0.921 162 D HN 0.381 nan 8.370 nan 0.000 0.510 163 V N 0.229 120.097 119.914 -0.077 0.000 3.660 163 V HA 0.069 4.190 4.120 0.001 0.000 0.276 163 V C 1.912 177.879 176.094 -0.213 0.000 1.317 163 V CA 0.184 62.415 62.300 -0.115 0.000 1.097 163 V CB 0.012 31.772 31.823 -0.105 0.000 0.863 163 V HN 0.109 nan 8.190 nan 0.000 0.438 164 L N -0.280 120.780 121.223 -0.270 0.000 2.079 164 L HA -0.154 4.186 4.340 0.001 0.000 0.210 164 L C 2.146 178.890 176.870 -0.210 0.000 1.081 164 L CA 1.704 56.344 54.840 -0.333 0.000 0.752 164 L CB -0.690 41.138 42.059 -0.384 0.000 0.896 164 L HN 0.329 nan 8.230 nan 0.000 0.433 165 D N -0.735 119.580 120.400 -0.141 0.000 2.263 165 D HA -0.161 4.479 4.640 0.001 0.000 0.208 165 D C 2.280 178.527 176.300 -0.089 0.000 0.971 165 D CA 1.218 55.160 54.000 -0.097 0.000 0.867 165 D CB 0.111 40.871 40.800 -0.067 0.000 0.929 165 D HN 0.168 nan 8.370 nan 0.000 0.492 166 S N 0.093 115.731 115.700 -0.103 0.000 2.527 166 S HA -0.016 4.454 4.470 0.001 0.000 0.222 166 S C 1.305 175.847 174.600 -0.096 0.000 0.985 166 S CA -0.069 58.080 58.200 -0.086 0.000 0.921 166 S CB -0.068 63.086 63.200 -0.078 0.000 0.772 166 S HN 0.378 nan 8.310 nan 0.000 0.529 167 I N -1.600 118.893 120.570 -0.128 0.000 3.176 167 I HA 0.483 4.653 4.170 0.001 0.000 0.339 167 I C 0.886 176.945 176.117 -0.095 0.000 1.505 167 I CA -0.550 60.681 61.300 -0.114 0.000 0.969 167 I CB 0.357 38.269 38.000 -0.147 0.000 1.636 167 I HN -0.077 nan 8.210 nan 0.000 0.523 168 K N 1.813 122.166 120.400 -0.078 0.000 2.103 168 K HA -0.069 4.252 4.320 0.001 0.000 0.207 168 K C 0.773 177.354 176.600 -0.032 0.000 1.048 168 K CA 1.944 58.197 56.287 -0.057 0.000 0.930 168 K CB 0.075 32.547 32.500 -0.046 0.000 0.716 168 K HN 0.698 nan 8.250 nan 0.000 0.444 169 T N -1.474 113.062 114.554 -0.029 0.000 2.950 169 T HA 0.242 4.592 4.350 0.001 0.000 0.288 169 T C -0.652 174.035 174.700 -0.022 0.000 1.035 169 T CA -1.125 60.965 62.100 -0.017 0.000 1.028 169 T CB 1.853 70.712 68.868 -0.015 0.000 1.109 169 T HN 0.156 nan 8.240 nan 0.000 0.514 170 K N 0.201 120.589 120.400 -0.020 0.000 2.511 170 K HA 0.299 4.619 4.320 0.001 0.000 0.280 170 K C 1.417 177.987 176.600 -0.049 0.000 1.008 170 K CA 1.240 57.502 56.287 -0.042 0.000 1.050 170 K CB -0.726 31.735 32.500 -0.065 0.000 0.889 170 K HN 1.194 nan 8.250 nan 0.000 0.484 171 G N 2.688 111.457 108.800 -0.052 0.000 2.199 171 G HA2 -0.230 3.730 3.960 0.001 0.000 0.254 171 G HA3 -0.230 3.730 3.960 0.001 0.000 0.254 171 G C -0.212 174.663 174.900 -0.042 0.000 0.982 171 G CA 0.073 45.144 45.100 -0.049 0.000 0.632 171 G HN 0.578 nan 8.290 nan 0.000 0.529 172 K N 0.875 121.250 120.400 -0.042 0.000 2.237 172 K HA 0.585 4.905 4.320 0.001 0.000 0.270 172 K C 0.014 176.583 176.600 -0.052 0.000 1.015 172 K CA 0.394 56.654 56.287 -0.045 0.000 0.949 172 K CB 1.536 34.007 32.500 -0.049 0.000 0.976 172 K HN 0.305 nan 8.250 nan 0.000 0.472 173 S N -0.067 115.602 115.700 -0.052 0.000 2.579 173 S HA 0.784 5.255 4.470 0.001 0.000 0.272 173 S C -1.932 172.636 174.600 -0.054 0.000 1.141 173 S CA -0.566 57.600 58.200 -0.057 0.000 0.843 173 S CB 1.624 64.796 63.200 -0.045 0.000 1.122 173 S HN 0.663 nan 8.310 nan 0.000 0.468 174 A N 2.415 125.200 122.820 -0.058 0.000 2.574 174 A HA 0.637 4.957 4.320 0.001 0.000 0.297 174 A C -1.546 176.041 177.584 0.004 0.000 1.062 174 A CA -0.823 51.195 52.037 -0.031 0.000 0.686 174 A CB 0.949 19.924 19.000 -0.042 0.000 1.285 174 A HN 0.787 nan 8.150 nan 0.000 0.403 175 D N 0.155 120.572 120.400 0.029 0.000 2.423 175 D HA 0.388 5.028 4.640 0.001 0.000 0.238 175 D C -0.799 175.595 176.300 0.157 0.000 1.142 175 D CA 1.356 55.389 54.000 0.056 0.000 0.884 175 D CB 0.403 41.221 40.800 0.031 0.000 1.199 175 D HN 0.373 nan 8.370 nan 0.000 0.438 176 F N 1.760 121.663 119.950 -0.078 0.000 3.065 176 F HA 0.178 4.706 4.527 0.001 0.000 0.383 176 F C -0.534 175.229 175.800 -0.062 0.000 1.259 176 F CA -0.525 57.428 58.000 -0.077 0.000 1.217 176 F CB 0.335 39.253 39.000 -0.137 0.000 2.042 176 F HN 0.314 nan 8.300 nan 0.000 0.641 177 T N -0.744 113.697 114.554 -0.189 0.000 2.912 177 T HA 0.392 4.742 4.350 0.001 0.000 0.280 177 T C 0.437 175.005 174.700 -0.220 0.000 0.989 177 T CA -0.138 61.863 62.100 -0.166 0.000 0.995 177 T CB 1.391 70.213 68.868 -0.076 0.000 1.077 177 T HN 0.496 nan 8.240 nan 0.000 0.531 178 N N -1.582 117.051 118.700 -0.112 0.000 2.741 178 N HA -0.184 4.556 4.740 0.001 0.000 0.251 178 N C -0.920 174.546 175.510 -0.073 0.000 1.112 178 N CA 0.622 53.626 53.050 -0.076 0.000 0.750 178 N CB -1.797 36.645 38.487 -0.075 0.000 1.119 178 N HN 0.649 nan 8.380 nan 0.000 0.561 179 F N 1.629 121.439 119.950 -0.233 0.000 2.420 179 F HA 0.321 4.849 4.527 0.000 0.000 0.352 179 F C 0.253 176.125 175.800 0.120 0.000 1.108 179 F CA -0.872 57.054 58.000 -0.123 0.000 1.162 179 F CB 0.716 39.613 39.000 -0.171 0.000 1.118 179 F HN -0.049 nan 8.300 nan 0.000 0.510 180 D N 8.643 128.654 120.400 -0.648 0.000 2.373 180 D HA 0.256 4.896 4.640 0.001 0.000 0.227 180 D C -1.788 174.219 176.300 -0.489 0.000 1.091 180 D CA -2.412 51.373 54.000 -0.357 0.000 0.840 180 D CB 1.702 42.361 40.800 -0.236 0.000 1.060 180 D HN 0.315 nan 8.370 nan 0.000 0.502 181 P HA -0.039 nan 4.420 nan 0.000 0.234 181 P C 1.024 178.363 177.300 0.064 0.000 1.167 181 P CA 0.262 63.393 63.100 0.053 0.000 0.763 181 P CB 0.498 32.190 31.700 -0.014 0.000 0.835 182 R N -0.039 120.500 120.500 0.066 0.000 2.193 182 R HA -0.014 4.327 4.340 0.001 0.000 0.229 182 R C 2.400 178.708 176.300 0.014 0.000 1.110 182 R CA 1.269 57.417 56.100 0.080 0.000 0.988 182 R CB -0.925 29.407 30.300 0.053 0.000 0.871 182 R HN 0.228 nan 8.270 nan 0.000 0.458 183 G N -0.129 108.647 108.800 -0.040 0.000 2.776 183 G HA2 -0.081 3.879 3.960 0.001 0.000 0.209 183 G HA3 -0.081 3.879 3.960 0.001 0.000 0.209 183 G C 0.866 175.793 174.900 0.045 0.000 1.145 183 G CA 0.085 45.173 45.100 -0.019 0.000 0.791 183 G HN 0.067 nan 8.290 nan 0.000 0.530 184 L N -0.033 121.224 121.223 0.056 0.000 2.766 184 L HA 0.485 4.825 4.340 0.001 0.000 0.242 184 L C 0.885 177.784 176.870 0.049 0.000 1.136 184 L CA -0.132 54.756 54.840 0.081 0.000 0.933 184 L CB -0.023 42.064 42.059 0.048 0.000 1.241 184 L HN 0.063 nan 8.230 nan 0.000 0.522 185 L N 1.391 122.633 121.223 0.033 0.000 2.357 185 L HA 0.376 4.717 4.340 0.001 0.000 0.273 185 L C -1.733 175.140 176.870 0.006 0.000 1.080 185 L CA -1.660 53.186 54.840 0.010 0.000 0.803 185 L CB 0.651 42.703 42.059 -0.012 0.000 1.174 185 L HN -0.037 nan 8.230 nan 0.000 0.443 186 P HA 0.060 nan 4.420 nan 0.000 0.279 186 P C 0.129 177.415 177.300 -0.024 0.000 1.282 186 P CA -0.420 62.676 63.100 -0.008 0.000 0.788 186 P CB 1.031 32.724 31.700 -0.013 0.000 1.139 187 E N -0.206 119.979 120.200 -0.026 0.000 2.047 187 E HA -0.075 4.275 4.350 0.001 0.000 0.191 187 E C 0.638 177.209 176.600 -0.047 0.000 0.987 187 E CA 0.682 57.062 56.400 -0.033 0.000 0.799 187 E CB -0.034 29.648 29.700 -0.030 0.000 0.752 187 E HN 0.399 nan 8.360 nan 0.000 0.449 188 S N -0.635 115.028 115.700 -0.061 0.000 2.617 188 S HA 0.280 4.751 4.470 0.001 0.000 0.283 188 S C 0.350 174.905 174.600 -0.075 0.000 1.189 188 S CA -0.682 57.471 58.200 -0.079 0.000 1.036 188 S CB 1.094 64.223 63.200 -0.118 0.000 1.014 188 S HN 0.288 nan 8.310 nan 0.000 0.522 189 L N 2.434 123.623 121.223 -0.057 0.000 2.910 189 L HA 0.339 4.680 4.340 0.001 0.000 0.252 189 L C -0.288 176.620 176.870 0.063 0.000 1.195 189 L CA -0.339 54.492 54.840 -0.015 0.000 1.003 189 L CB 0.069 42.116 42.059 -0.019 0.000 1.328 189 L HN 0.543 nan 8.230 nan 0.000 0.540 190 D N 1.336 121.694 120.400 -0.070 0.000 2.443 190 D HA 0.191 4.831 4.640 0.001 0.000 0.239 190 D C -0.470 175.768 176.300 -0.103 0.000 1.136 190 D CA 0.808 54.713 54.000 -0.158 0.000 0.879 190 D CB 0.636 41.122 40.800 -0.522 0.000 1.195 190 D HN 0.136 nan 8.370 nan 0.000 0.443 191 Y N -1.294 118.965 120.300 -0.069 0.000 2.638 191 Y HA 0.596 5.146 4.550 0.001 0.000 0.335 191 Y C -1.377 174.517 175.900 -0.009 0.000 1.155 191 Y CA -1.475 56.578 58.100 -0.079 0.000 1.046 191 Y CB 0.987 39.441 38.460 -0.009 0.000 1.303 191 Y HN 0.225 nan 8.280 nan 0.000 0.460 192 W N 0.968 122.525 121.300 0.428 0.000 2.578 192 W HA 0.631 5.291 4.660 0.000 0.000 0.346 192 W C -0.626 176.139 176.519 0.410 0.000 1.075 192 W CA -0.705 56.827 57.345 0.312 0.000 1.233 192 W CB 2.266 31.883 29.460 0.261 0.000 1.358 192 W HN 0.720 nan 8.180 nan 0.000 0.574 193 T N 2.387 117.284 114.554 0.572 0.000 2.916 193 T HA 0.663 5.014 4.350 0.001 0.000 0.305 193 T C -1.660 173.300 174.700 0.433 0.000 1.119 193 T CA -0.268 62.099 62.100 0.446 0.000 1.008 193 T CB 1.351 70.433 68.868 0.357 0.000 1.129 193 T HN 0.337 nan 8.240 nan 0.000 0.480 194 Y N 1.819 122.260 120.300 0.234 0.000 2.624 194 Y HA 0.773 5.323 4.550 0.001 0.000 0.334 194 Y C -3.210 172.823 175.900 0.222 0.000 1.155 194 Y CA -2.545 55.669 58.100 0.190 0.000 1.046 194 Y CB 0.871 39.426 38.460 0.159 0.000 1.316 194 Y HN 0.398 nan 8.280 nan 0.000 0.457 195 P HA 0.499 nan 4.420 nan 0.000 0.286 195 P C -0.414 176.966 177.300 0.134 0.000 1.269 195 P CA 0.364 63.498 63.100 0.057 0.000 0.787 195 P CB 1.815 33.582 31.700 0.111 0.000 0.920 196 G N 1.369 110.244 108.800 0.124 0.000 2.871 196 G HA2 0.647 4.607 3.960 0.001 0.000 0.282 196 G HA3 0.647 4.607 3.960 0.001 0.000 0.282 196 G C -1.030 174.044 174.900 0.291 0.000 1.212 196 G CA -0.381 44.907 45.100 0.313 0.000 0.812 196 G HN 0.642 nan 8.290 nan 0.000 0.547 197 S N -1.515 114.431 115.700 0.409 0.000 2.732 197 S HA 0.732 5.202 4.470 0.001 0.000 0.293 197 S C -0.621 174.197 174.600 0.363 0.000 1.159 197 S CA -0.763 57.601 58.200 0.274 0.000 0.847 197 S CB 1.154 64.460 63.200 0.176 0.000 1.169 197 S HN 0.610 nan 8.310 nan 0.000 0.501 198 L N 2.043 123.378 121.223 0.186 0.000 2.426 198 L HA 0.342 4.682 4.340 0.001 0.000 0.271 198 L C -1.320 175.662 176.870 0.186 0.000 1.169 198 L CA -1.607 53.346 54.840 0.188 0.000 0.836 198 L CB 0.848 42.936 42.059 0.049 0.000 1.112 198 L HN 0.652 nan 8.230 nan 0.000 0.465 199 P HA 0.042 nan 4.420 nan 0.000 0.257 199 P C -0.114 177.290 177.300 0.172 0.000 1.281 199 P CA 0.192 63.438 63.100 0.244 0.000 0.826 199 P CB 0.296 32.176 31.700 0.299 0.000 1.237 200 T N -3.529 110.967 114.554 -0.096 0.000 2.907 200 T HA 0.557 4.908 4.350 0.001 0.000 0.292 200 T C -3.219 170.871 174.700 -1.017 0.000 1.043 200 T CA -3.015 58.677 62.100 -0.679 0.000 1.003 200 T CB 1.291 69.893 68.868 -0.444 0.000 1.084 200 T HN -0.291 nan 8.240 nan 0.000 0.483 201 P HA 0.129 nan 4.420 nan 0.000 0.265 201 P C -1.687 174.974 177.300 -1.065 0.000 1.187 201 P CA -0.975 61.014 63.100 -1.852 0.000 0.766 201 P CB 0.018 29.942 31.700 -2.960 0.000 0.820 202 P HA 0.104 nan 4.420 nan 0.000 0.255 202 P C 0.202 177.230 177.300 -0.453 0.000 1.301 202 P CA 0.151 62.848 63.100 -0.672 0.000 0.817 202 P CB -0.068 31.505 31.700 -0.211 0.000 1.259 203 L N -2.881 118.092 121.223 -0.417 0.000 4.001 203 L HA -0.216 4.124 4.340 0.001 0.000 0.413 203 L C 0.340 177.166 176.870 -0.073 0.000 1.185 203 L CA 0.092 54.808 54.840 -0.207 0.000 0.963 203 L CB -2.272 39.676 42.059 -0.185 0.000 1.976 203 L HN 0.077 nan 8.230 nan 0.000 0.939 204 L N 0.673 121.851 121.223 -0.075 0.000 2.485 204 L HA 0.020 4.360 4.340 0.001 0.000 0.275 204 L C 1.245 178.117 176.870 0.003 0.000 1.207 204 L CA 0.411 55.228 54.840 -0.037 0.000 0.855 204 L CB 0.180 42.199 42.059 -0.066 0.000 1.114 204 L HN 0.132 nan 8.230 nan 0.000 0.485 205 E N 1.607 121.817 120.200 0.017 0.000 2.122 205 E HA 0.051 4.402 4.350 0.001 0.000 0.288 205 E C 0.089 176.704 176.600 0.026 0.000 1.260 205 E CA -0.057 56.371 56.400 0.047 0.000 1.344 205 E CB 0.182 29.916 29.700 0.057 0.000 1.337 205 E HN 0.634 nan 8.360 nan 0.000 0.484 206 S N -0.820 114.886 115.700 0.009 0.000 2.937 206 S HA 0.184 4.655 4.470 0.001 0.000 0.252 206 S C 0.101 174.691 174.600 -0.017 0.000 1.022 206 S CA -0.486 57.707 58.200 -0.012 0.000 1.079 206 S CB 0.467 63.633 63.200 -0.057 0.000 1.035 206 S HN 0.043 nan 8.310 nan 0.000 0.594 207 V N 2.125 122.016 119.914 -0.037 0.000 2.459 207 V HA 0.500 4.621 4.120 0.001 0.000 0.295 207 V C -0.095 175.872 176.094 -0.211 0.000 1.029 207 V CA -0.381 61.810 62.300 -0.181 0.000 0.874 207 V CB 1.598 33.206 31.823 -0.358 0.000 0.985 207 V HN 0.391 nan 8.190 nan 0.000 0.438 208 T N 4.608 119.002 114.554 -0.266 0.000 2.733 208 T HA 0.311 4.662 4.350 0.001 0.000 0.294 208 T C -0.568 173.895 174.700 -0.395 0.000 0.956 208 T CA -0.018 61.931 62.100 -0.252 0.000 0.987 208 T CB 0.144 68.879 68.868 -0.221 0.000 0.920 208 T HN 0.557 nan 8.240 nan 0.000 0.470 209 W N 4.038 125.124 121.300 -0.356 0.000 2.316 209 W HA 0.510 5.171 4.660 0.001 0.000 0.311 209 W C -0.236 176.167 176.519 -0.193 0.000 1.217 209 W CA -0.885 56.262 57.345 -0.330 0.000 1.199 209 W CB 0.687 29.811 29.460 -0.559 0.000 1.202 209 W HN 0.313 nan 8.180 nan 0.000 0.528 210 I N 5.329 125.940 120.570 0.070 0.000 2.466 210 I HA 0.194 4.365 4.170 0.001 0.000 0.279 210 I C -0.729 175.462 176.117 0.124 0.000 1.033 210 I CA -1.154 60.159 61.300 0.021 0.000 1.123 210 I CB 0.694 38.542 38.000 -0.252 0.000 1.237 210 I HN -0.002 nan 8.210 nan 0.000 0.460 211 V N 6.504 126.570 119.914 0.252 0.000 2.328 211 V HA 0.338 4.458 4.120 0.001 0.000 0.278 211 V C 0.246 176.499 176.094 0.265 0.000 1.021 211 V CA -0.760 61.649 62.300 0.183 0.000 0.838 211 V CB 1.827 33.750 31.823 0.167 0.000 0.999 211 V HN 0.345 nan 8.190 nan 0.000 0.447 212 L N 4.764 126.039 121.223 0.088 0.000 2.453 212 L HA 0.210 4.550 4.340 0.001 0.000 0.272 212 L C 1.582 178.508 176.870 0.093 0.000 1.182 212 L CA 0.607 55.480 54.840 0.056 0.000 0.858 212 L CB 0.177 42.229 42.059 -0.011 0.000 1.120 212 L HN 0.670 nan 8.230 nan 0.000 0.474 213 K N 2.133 122.441 120.400 -0.153 0.000 2.057 213 K HA -0.088 4.232 4.320 0.001 0.000 0.206 213 K C 0.459 177.056 176.600 -0.005 0.000 1.050 213 K CA 0.861 56.988 56.287 -0.266 0.000 0.935 213 K CB 0.188 32.188 32.500 -0.835 0.000 0.715 213 K HN 0.681 nan 8.250 nan 0.000 0.439 214 E N 2.418 122.579 120.200 -0.066 0.000 2.180 214 E HA 0.130 4.480 4.350 0.001 0.000 0.283 214 E C -2.366 174.256 176.600 0.036 0.000 1.061 214 E CA -2.554 53.836 56.400 -0.018 0.000 0.861 214 E CB 0.939 30.602 29.700 -0.062 0.000 1.056 214 E HN 0.123 nan 8.360 nan 0.000 0.407 215 P HA 0.120 nan 4.420 nan 0.000 0.274 215 P C -0.172 177.157 177.300 0.049 0.000 1.237 215 P CA -0.160 62.962 63.100 0.037 0.000 0.793 215 P CB 0.630 32.309 31.700 -0.035 0.000 0.977 216 I N -2.341 118.268 120.570 0.066 0.000 2.577 216 I HA 0.543 4.713 4.170 0.001 0.000 0.305 216 I C 0.119 176.287 176.117 0.084 0.000 0.986 216 I CA -0.809 60.534 61.300 0.072 0.000 1.189 216 I CB 1.745 39.795 38.000 0.084 0.000 1.355 216 I HN 0.142 nan 8.210 nan 0.000 0.476 217 S N 4.040 119.781 115.700 0.068 0.000 2.525 217 S HA 0.695 5.165 4.470 0.001 0.000 0.278 217 S C -0.386 174.244 174.600 0.050 0.000 1.234 217 S CA -0.507 57.730 58.200 0.062 0.000 1.058 217 S CB 0.954 64.182 63.200 0.046 0.000 0.983 217 S HN 0.750 nan 8.310 nan 0.000 0.495 218 V N 2.425 122.358 119.914 0.031 0.000 3.040 218 V HA 0.904 5.024 4.120 0.001 0.000 0.312 218 V C -0.022 176.048 176.094 -0.040 0.000 1.115 218 V CA -0.836 61.457 62.300 -0.013 0.000 0.998 218 V CB 1.404 33.192 31.823 -0.059 0.000 1.042 218 V HN 0.944 nan 8.190 nan 0.000 0.433 219 S N 1.356 117.017 115.700 -0.065 0.000 2.652 219 S HA 0.386 4.857 4.470 0.001 0.000 0.270 219 S C 1.059 175.598 174.600 -0.102 0.000 1.243 219 S CA 0.226 58.387 58.200 -0.064 0.000 0.999 219 S CB 1.248 64.418 63.200 -0.050 0.000 0.973 219 S HN 0.980 nan 8.310 nan 0.000 0.544 220 S N 1.197 116.852 115.700 -0.075 0.000 2.370 220 S HA -0.131 4.339 4.470 0.001 0.000 0.226 220 S C 1.707 176.240 174.600 -0.112 0.000 1.033 220 S CA 1.863 60.013 58.200 -0.083 0.000 1.011 220 S CB -0.666 62.505 63.200 -0.048 0.000 0.852 220 S HN 0.837 nan 8.310 nan 0.000 0.457 221 E N 1.409 121.553 120.200 -0.095 0.000 2.110 221 E HA -0.128 4.222 4.350 0.001 0.000 0.193 221 E C 2.248 178.758 176.600 -0.150 0.000 0.988 221 E CA 1.026 57.368 56.400 -0.097 0.000 0.804 221 E CB -0.256 29.405 29.700 -0.065 0.000 0.745 221 E HN 0.546 nan 8.360 nan 0.000 0.458 222 Q N -0.113 119.575 119.800 -0.186 0.000 2.050 222 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 222 Q C 2.307 177.978 176.000 -0.549 0.000 0.980 222 Q CA 1.355 56.990 55.803 -0.280 0.000 0.840 222 Q CB -0.198 28.396 28.738 -0.240 0.000 0.898 222 Q HN 0.206 nan 8.270 nan 0.000 0.424 223 V N 0.740 120.311 119.914 -0.572 0.000 2.667 223 V HA -0.161 3.959 4.120 0.001 0.000 0.252 223 V C 1.882 177.692 176.094 -0.473 0.000 1.065 223 V CA 1.063 62.895 62.300 -0.781 0.000 1.083 223 V CB -0.174 31.374 31.823 -0.458 0.000 0.692 223 V HN 0.334 nan 8.190 nan 0.000 0.468 224 L N -0.438 120.626 121.223 -0.266 0.000 2.141 224 L HA -0.111 4.230 4.340 0.001 0.000 0.209 224 L C 2.696 179.496 176.870 -0.118 0.000 1.094 224 L CA 1.309 56.068 54.840 -0.136 0.000 0.763 224 L CB -0.567 41.440 42.059 -0.087 0.000 0.908 224 L HN 0.237 nan 8.230 nan 0.000 0.437 225 K N -0.315 119.993 120.400 -0.153 0.000 2.097 225 K HA -0.136 4.184 4.320 0.001 0.000 0.206 225 K C 2.061 178.643 176.600 -0.029 0.000 1.049 225 K CA 1.237 57.471 56.287 -0.088 0.000 0.933 225 K CB -0.377 32.069 32.500 -0.089 0.000 0.717 225 K HN 0.164 nan 8.250 nan 0.000 0.442 226 F N 1.609 121.308 119.950 -0.417 0.000 2.095 226 F HA -0.133 4.395 4.527 0.001 0.000 0.298 226 F C 2.141 177.733 175.800 -0.346 0.000 1.104 226 F CA 1.089 58.674 58.000 -0.693 0.000 1.232 226 F CB -0.854 37.283 39.000 -1.438 0.000 0.987 226 F HN 0.019 nan 8.300 nan 0.000 0.475 227 R N 0.261 120.784 120.500 0.038 0.000 2.357 227 R HA -0.067 4.274 4.340 0.001 0.000 0.202 227 R C 1.445 177.824 176.300 0.132 0.000 1.047 227 R CA 0.478 56.708 56.100 0.217 0.000 1.034 227 R CB -0.167 30.233 30.300 0.166 0.000 0.875 227 R HN 0.260 nan 8.270 nan 0.000 0.473 228 K N 0.442 120.878 120.400 0.059 0.000 2.358 228 K HA 0.171 4.491 4.320 0.001 0.000 0.197 228 K C 0.475 177.085 176.600 0.016 0.000 1.025 228 K CA 0.074 56.378 56.287 0.027 0.000 1.104 228 K CB 0.461 32.959 32.500 -0.004 0.000 0.855 228 K HN 0.111 nan 8.250 nan 0.000 0.531 229 L N 1.632 122.879 121.223 0.039 0.000 2.466 229 L HA 0.084 4.424 4.340 0.001 0.000 0.257 229 L C 0.155 177.019 176.870 -0.009 0.000 1.189 229 L CA -0.320 54.532 54.840 0.020 0.000 0.813 229 L CB 0.210 42.318 42.059 0.082 0.000 1.118 229 L HN 0.002 nan 8.230 nan 0.000 0.471 230 N N -0.044 118.642 118.700 -0.022 0.000 2.321 230 N HA 0.296 5.036 4.740 0.001 0.000 0.299 230 N C 0.295 175.799 175.510 -0.010 0.000 1.048 230 N CA -0.486 52.548 53.050 -0.028 0.000 0.836 230 N CB 1.497 39.993 38.487 0.014 0.000 1.269 230 N HN 0.417 nan 8.380 nan 0.000 0.486 231 F N 0.224 120.196 119.950 0.038 0.000 2.186 231 F HA -0.103 4.424 4.527 0.001 0.000 0.299 231 F C 1.569 177.340 175.800 -0.048 0.000 1.090 231 F CA 0.332 58.327 58.000 -0.008 0.000 1.307 231 F CB 0.146 39.152 39.000 0.011 0.000 1.019 231 F HN 0.447 nan 8.300 nan 0.000 0.489 232 N N 1.260 120.063 118.700 0.171 0.000 2.444 232 N HA 0.138 4.878 4.740 0.001 0.000 0.255 232 N C 0.198 175.722 175.510 0.022 0.000 1.255 232 N CA 0.283 53.375 53.050 0.070 0.000 0.933 232 N CB 0.832 39.357 38.487 0.064 0.000 1.143 232 N HN 0.061 nan 8.380 nan 0.000 0.453 233 G N -0.377 108.419 108.800 -0.006 0.000 2.557 233 G HA2 0.181 4.142 3.960 0.001 0.000 0.292 233 G HA3 0.181 4.142 3.960 0.001 0.000 0.292 233 G C -0.333 174.560 174.900 -0.013 0.000 1.237 233 G CA -0.330 44.758 45.100 -0.020 0.000 0.978 233 G HN 0.753 nan 8.290 nan 0.000 0.498 234 E N -0.933 119.256 120.200 -0.018 0.000 2.384 234 E HA 0.399 4.750 4.350 0.001 0.000 0.266 234 E C 1.289 177.882 176.600 -0.012 0.000 1.012 234 E CA 1.144 57.536 56.400 -0.014 0.000 0.901 234 E CB 0.431 30.121 29.700 -0.017 0.000 0.967 234 E HN 1.354 nan 8.360 nan 0.000 0.435 235 G N 3.610 112.406 108.800 -0.008 0.000 2.253 235 G HA2 -0.283 3.678 3.960 0.001 0.000 0.251 235 G HA3 -0.283 3.678 3.960 0.001 0.000 0.251 235 G C 0.114 175.011 174.900 -0.005 0.000 0.998 235 G CA 0.390 45.486 45.100 -0.007 0.000 0.621 235 G HN 0.560 nan 8.290 nan 0.000 0.524 236 E N 1.153 121.351 120.200 -0.003 0.000 2.280 236 E HA 0.455 4.805 4.350 0.001 0.000 0.264 236 E C -2.388 174.218 176.600 0.010 0.000 1.064 236 E CA -1.880 54.520 56.400 0.001 0.000 0.900 236 E CB 0.698 30.397 29.700 -0.001 0.000 1.123 236 E HN 0.126 nan 8.360 nan 0.000 0.418 237 P HA -0.007 nan 4.420 nan 0.000 0.268 237 P C -0.681 176.640 177.300 0.037 0.000 1.204 237 P CA 0.074 63.188 63.100 0.023 0.000 0.768 237 P CB 0.406 32.119 31.700 0.023 0.000 0.842 238 E N 2.136 122.359 120.200 0.038 0.000 2.465 238 E HA -0.036 4.314 4.350 0.001 0.000 0.260 238 E C -0.331 176.313 176.600 0.073 0.000 0.980 238 E CA 0.595 57.024 56.400 0.048 0.000 0.927 238 E CB 0.100 29.823 29.700 0.038 0.000 0.934 238 E HN 0.322 nan 8.360 nan 0.000 0.459 239 E N 5.380 125.639 120.200 0.098 0.000 2.528 239 E HA 0.140 4.491 4.350 0.001 0.000 0.277 239 E C -1.070 175.615 176.600 0.141 0.000 0.980 239 E CA -0.788 55.707 56.400 0.158 0.000 0.796 239 E CB 0.359 30.193 29.700 0.224 0.000 1.427 239 E HN 0.397 nan 8.360 nan 0.000 0.394 240 L N 3.536 124.809 121.223 0.082 0.000 2.540 240 L HA 0.055 4.395 4.340 0.001 0.000 0.276 240 L C 0.795 177.527 176.870 -0.230 0.000 1.212 240 L CA 1.020 55.856 54.840 -0.007 0.000 0.893 240 L CB -0.127 41.961 42.059 0.047 0.000 1.138 240 L HN 0.796 nan 8.230 nan 0.000 0.491 241 M N 5.953 125.291 119.600 -0.436 0.000 2.618 241 M HA 0.325 4.806 4.480 0.001 0.000 0.322 241 M C -0.636 175.437 176.300 -0.377 0.000 1.471 241 M CA -0.174 54.502 55.300 -1.039 0.000 1.450 241 M CB -0.215 32.041 32.600 -0.573 0.000 1.444 241 M HN 0.436 nan 8.290 nan 0.000 0.471 242 V N 0.870 120.579 119.914 -0.342 0.000 3.007 242 V HA 0.550 4.670 4.120 0.001 0.000 0.311 242 V C -0.287 175.778 176.094 -0.049 0.000 1.120 242 V CA -0.990 61.273 62.300 -0.062 0.000 0.980 242 V CB 1.928 33.844 31.823 0.156 0.000 1.033 242 V HN 0.742 nan 8.190 nan 0.000 0.429 243 D N 2.238 122.634 120.400 -0.005 0.000 2.699 243 D HA -0.152 4.488 4.640 0.001 0.000 0.239 243 D C 0.239 176.296 176.300 -0.405 0.000 1.136 243 D CA 1.315 55.326 54.000 0.019 0.000 0.668 243 D CB -0.768 40.044 40.800 0.020 0.000 1.060 243 D HN 1.059 nan 8.370 nan 0.000 0.429 244 N N 0.431 118.842 118.700 -0.482 0.000 2.802 244 N HA 0.053 4.793 4.740 0.001 0.000 0.288 244 N C -0.048 175.139 175.510 -0.538 0.000 1.268 244 N CA -0.480 51.925 53.050 -1.075 0.000 1.035 244 N CB -0.444 37.580 38.487 -0.773 0.000 1.353 244 N HN 0.428 nan 8.380 nan 0.000 0.522 245 W N -0.630 120.539 121.300 -0.218 0.000 2.761 245 W HA 0.543 5.204 4.660 0.000 0.000 0.340 245 W C -0.464 176.204 176.519 0.248 0.000 1.072 245 W CA -1.086 56.338 57.345 0.131 0.000 1.215 245 W CB 0.765 30.279 29.460 0.090 0.000 1.420 245 W HN -0.137 nan 8.180 nan 0.000 0.519 246 R N 2.894 123.665 120.500 0.452 0.000 2.368 246 R HA 0.440 4.780 4.340 0.001 0.000 0.302 246 R C -2.257 174.209 176.300 0.276 0.000 1.002 246 R CA -1.486 54.754 56.100 0.232 0.000 0.929 246 R CB 1.291 31.737 30.300 0.244 0.000 1.073 246 R HN 0.095 nan 8.270 nan 0.000 0.464 247 P HA 0.028 nan 4.420 nan 0.000 0.271 247 P C -1.096 176.251 177.300 0.079 0.000 1.233 247 P CA -0.175 63.058 63.100 0.221 0.000 0.789 247 P CB 0.596 32.352 31.700 0.093 0.000 0.951 248 A N 1.979 124.827 122.820 0.047 0.000 2.498 248 A HA 0.145 4.465 4.320 0.001 0.000 0.239 248 A C 0.243 177.802 177.584 -0.042 0.000 1.068 248 A CA 0.207 52.222 52.037 -0.037 0.000 0.766 248 A CB -0.369 18.602 19.000 -0.049 0.000 1.003 248 A HN 0.413 nan 8.150 nan 0.000 0.497 249 Q N 0.871 120.634 119.800 -0.062 0.000 2.241 249 Q HA 0.499 4.839 4.340 0.001 0.000 0.262 249 Q C -2.520 173.450 176.000 -0.051 0.000 1.014 249 Q CA -1.999 53.779 55.803 -0.043 0.000 0.885 249 Q CB 0.486 29.212 28.738 -0.019 0.000 1.311 249 Q HN 0.514 nan 8.270 nan 0.000 0.461 250 P HA 0.030 nan 4.420 nan 0.000 0.271 250 P C 0.551 177.829 177.300 -0.037 0.000 1.216 250 P CA -0.245 62.832 63.100 -0.038 0.000 0.771 250 P CB 0.545 32.229 31.700 -0.027 0.000 0.864 251 L N 3.529 124.719 121.223 -0.054 0.000 2.093 251 L HA -0.150 4.191 4.340 0.001 0.000 0.208 251 L C 1.269 178.131 176.870 -0.013 0.000 1.085 251 L CA 1.677 56.483 54.840 -0.057 0.000 0.755 251 L CB -0.818 41.194 42.059 -0.078 0.000 0.904 251 L HN 0.477 nan 8.230 nan 0.000 0.435 252 K N -1.478 118.916 120.400 -0.010 0.000 1.751 252 K HA -0.350 3.970 4.320 0.001 0.000 0.134 252 K C 0.627 177.233 176.600 0.010 0.000 1.167 252 K CA 1.803 58.092 56.287 0.003 0.000 0.330 252 K CB -1.424 31.085 32.500 0.014 0.000 0.663 252 K HN 0.224 nan 8.250 nan 0.000 0.817 253 N N 2.152 120.866 118.700 0.023 0.000 2.295 253 N HA 0.108 4.848 4.740 0.001 0.000 0.221 253 N C -0.427 175.106 175.510 0.038 0.000 1.129 253 N CA 0.268 53.333 53.050 0.026 0.000 0.836 253 N CB 0.254 38.758 38.487 0.027 0.000 1.040 253 N HN 0.164 nan 8.380 nan 0.000 0.494 254 R N -0.011 120.515 120.500 0.044 0.000 2.573 254 R HA 0.351 4.691 4.340 0.001 0.000 0.272 254 R C -0.129 176.202 176.300 0.051 0.000 1.009 254 R CA -0.520 55.622 56.100 0.070 0.000 1.059 254 R CB 1.203 31.572 30.300 0.115 0.000 1.112 254 R HN 0.112 nan 8.270 nan 0.000 0.517 255 Q N 1.927 121.772 119.800 0.075 0.000 2.340 255 Q HA 0.364 4.704 4.340 0.001 0.000 0.268 255 Q C -1.181 174.877 176.000 0.098 0.000 1.031 255 Q CA -0.570 55.268 55.803 0.059 0.000 0.804 255 Q CB 1.449 30.218 28.738 0.052 0.000 1.286 255 Q HN 0.528 nan 8.270 nan 0.000 0.448 256 I N 3.593 124.204 120.570 0.069 0.000 2.342 256 I HA 0.275 4.445 4.170 0.001 0.000 0.291 256 I C -0.325 175.877 176.117 0.141 0.000 1.010 256 I CA -0.480 60.895 61.300 0.126 0.000 1.308 256 I CB 1.094 39.107 38.000 0.022 0.000 1.400 256 I HN 0.422 nan 8.210 nan 0.000 0.488 257 K N 4.573 125.085 120.400 0.186 0.000 2.156 257 K HA 0.761 5.081 4.320 0.001 0.000 0.250 257 K C -0.636 176.050 176.600 0.142 0.000 0.955 257 K CA -0.400 55.955 56.287 0.113 0.000 0.855 257 K CB 1.962 34.498 32.500 0.061 0.000 1.101 257 K HN 0.665 nan 8.250 nan 0.000 0.434 258 A N 0.452 123.258 122.820 -0.024 0.000 2.337 258 A HA 0.384 4.704 4.320 0.001 0.000 0.329 258 A C 0.453 177.818 177.584 -0.365 0.000 1.146 258 A CA -0.499 51.371 52.037 -0.279 0.000 0.800 258 A CB 0.980 19.620 19.000 -0.599 0.000 1.220 258 A HN 0.758 nan 8.150 nan 0.000 0.472 259 S N 0.649 116.050 115.700 -0.498 0.000 2.593 259 S HA 0.292 4.762 4.470 0.001 0.000 0.217 259 S C 0.083 174.694 174.600 0.018 0.000 0.966 259 S CA 0.173 58.122 58.200 -0.420 0.000 0.914 259 S CB -0.771 61.793 63.200 -1.060 0.000 0.776 259 S HN 1.102 nan 8.310 nan 0.000 0.523 260 F N -0.502 119.420 119.950 -0.046 0.000 2.576 260 F HA 0.780 5.307 4.527 0.001 0.000 0.313 260 F C -0.269 175.444 175.800 -0.146 0.000 1.078 260 F CA -1.618 56.331 58.000 -0.085 0.000 0.921 260 F CB 1.142 40.022 39.000 -0.200 0.000 1.232 260 F HN -0.324 nan 8.300 nan 0.000 0.459 261 K N 0.000 120.216 120.400 -0.307 0.000 2.780 261 K HA 0.000 4.320 4.320 0.001 0.000 0.191 261 K CA 0.000 56.014 56.287 -0.456 0.000 0.838 261 K CB 0.000 32.141 32.500 -0.598 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543