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 3fx4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAASCVLLHT GQKMPLIGLG TWKSEPGQVK AAIKYALTVG YRHIDCAAIY DATA SEQUENCE GNELEIGEAL QETVGPGKAV PREELFVTSK LWNTKHHPED VEPALRKTLA DATA SEQUENCE DLQLEYLDLY LMHWPYAFER GDNPFPKNAD GTIRYDATHY KDTWKALEAL DATA SEQUENCE VAKGLVRALG LSNFSSRQID DVLSVASVRP AVLQVECHPY LAQNELIAHC DATA SEQUENCE QARGLEVTAY SPLGSSDRAW RDPNEPVLLE EPVVQALAEK YNRSPAQILL DATA SEQUENCE RWQVQRKVIC IPKSVTPSRI LQNIQVFDFT FSPEEMKQLD ALNKNLRFIV DATA SEQUENCE PMLTVDGKRV PRDAGHPLYP FNDPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 A N 1.293 124.066 122.820 -0.078 0.000 1.970 2 A HA 0.745 5.108 4.320 0.072 0.000 0.216 2 A C 1.369 178.845 177.584 -0.180 0.000 1.170 2 A CA 1.597 53.583 52.037 -0.084 0.000 0.645 2 A CB -0.187 18.790 19.000 -0.038 0.000 0.816 2 A HN 2.696 nan 8.150 nan 0.000 0.447 3 A N 0.275 122.934 122.820 -0.268 0.000 2.293 3 A HA 0.597 4.960 4.320 0.072 0.000 0.302 3 A C 0.701 177.878 177.584 -0.678 0.000 1.119 3 A CA 0.160 51.847 52.037 -0.583 0.000 0.823 3 A CB 0.331 19.164 19.000 -0.279 0.000 1.097 3 A HN 0.768 nan 8.150 nan 0.000 0.491 4 S N -0.274 114.746 115.700 -1.134 0.000 2.655 4 S HA 0.575 5.088 4.470 0.072 0.000 0.265 4 S C 0.146 174.519 174.600 -0.377 0.000 1.240 4 S CA -0.520 57.308 58.200 -0.621 0.000 0.986 4 S CB 0.529 63.395 63.200 -0.558 0.000 0.985 4 S HN 0.832 nan 8.310 nan 0.000 0.562 5 C N 0.391 119.554 119.300 -0.229 0.000 2.822 5 C HA 0.895 5.398 4.460 0.072 0.000 0.341 5 C C 0.310 175.227 174.990 -0.122 0.000 1.301 5 C CA -0.683 58.238 59.018 -0.162 0.000 1.706 5 C CB 1.226 28.880 27.740 -0.144 0.000 2.178 5 C HN 0.905 nan 8.230 nan 0.000 0.481 6 V N 0.224 120.066 119.914 -0.120 0.000 2.815 6 V HA 0.753 4.916 4.120 0.072 0.000 0.314 6 V C -0.812 175.222 176.094 -0.099 0.000 1.064 6 V CA -0.706 61.535 62.300 -0.098 0.000 0.952 6 V CB 1.526 33.295 31.823 -0.091 0.000 1.020 6 V HN 0.687 nan 8.190 nan 0.000 0.439 7 L N 3.971 125.151 121.223 -0.071 0.000 2.260 7 L HA 0.537 4.920 4.340 0.072 0.000 0.289 7 L C -0.183 176.655 176.870 -0.054 0.000 1.057 7 L CA 0.012 54.819 54.840 -0.054 0.000 0.811 7 L CB 0.401 42.440 42.059 -0.034 0.000 1.184 7 L HN 0.712 nan 8.230 nan 0.000 0.429 8 L N 4.305 125.487 121.223 -0.068 0.000 2.464 8 L HA 0.144 4.527 4.340 0.072 0.000 0.264 8 L C 1.410 178.240 176.870 -0.066 0.000 1.199 8 L CA -0.429 54.346 54.840 -0.108 0.000 0.818 8 L CB 0.361 42.340 42.059 -0.134 0.000 1.102 8 L HN 0.806 nan 8.230 nan 0.000 0.473 9 H N -1.606 117.469 119.070 0.010 0.000 2.518 9 H HA -0.120 4.477 4.556 0.070 0.000 0.289 9 H C 1.629 176.965 175.328 0.014 0.000 1.051 9 H CA 1.220 57.272 56.048 0.007 0.000 1.280 9 H CB -0.894 28.871 29.762 0.006 0.000 1.380 9 H HN 0.712 nan 8.280 nan 0.000 0.566 10 T N -4.176 110.409 114.554 0.051 0.000 3.055 10 T HA 0.209 4.602 4.350 0.072 0.000 0.265 10 T C 1.994 176.725 174.700 0.052 0.000 1.111 10 T CA 0.718 62.873 62.100 0.092 0.000 1.118 10 T CB -0.410 68.468 68.868 0.017 0.000 0.909 10 T HN 0.772 nan 8.240 nan 0.000 0.501 11 G N 0.530 109.349 108.800 0.031 0.000 2.213 11 G HA2 -0.217 3.785 3.960 0.072 0.000 0.226 11 G HA3 -0.217 3.785 3.960 0.072 0.000 0.226 11 G C -0.076 174.834 174.900 0.017 0.000 0.992 11 G CA -0.171 44.941 45.100 0.020 0.000 0.632 11 G HN 0.642 nan 8.290 nan 0.000 0.511 12 Q N 0.897 120.714 119.800 0.029 0.000 2.364 12 Q HA 0.431 4.814 4.340 0.072 0.000 0.267 12 Q C 0.119 176.143 176.000 0.041 0.000 0.999 12 Q CA 0.425 56.271 55.803 0.072 0.000 0.886 12 Q CB 0.552 29.390 28.738 0.166 0.000 1.243 12 Q HN 0.370 nan 8.270 nan 0.000 0.415 13 K N 2.595 123.019 120.400 0.041 0.000 2.248 13 K HA 0.297 4.660 4.320 0.072 0.000 0.281 13 K C -0.604 175.933 176.600 -0.105 0.000 1.054 13 K CA -0.102 56.165 56.287 -0.033 0.000 0.903 13 K CB 0.898 33.380 32.500 -0.030 0.000 1.077 13 K HN 0.459 nan 8.250 nan 0.000 0.474 14 M N 5.397 124.831 119.600 -0.276 0.000 2.066 14 M HA 0.285 4.808 4.480 0.072 0.000 0.340 14 M C -2.481 173.583 176.300 -0.393 0.000 1.053 14 M CA -2.165 52.751 55.300 -0.641 0.000 0.983 14 M CB 1.239 33.358 32.600 -0.802 0.000 1.520 14 M HN 0.213 nan 8.290 nan 0.000 0.428 15 P HA -0.017 nan 4.420 nan 0.000 0.265 15 P C 0.188 177.494 177.300 0.012 0.000 1.193 15 P CA 0.231 63.267 63.100 -0.107 0.000 0.765 15 P CB 0.541 32.241 31.700 -0.001 0.000 0.823 16 L N 2.583 123.813 121.223 0.012 0.000 2.465 16 L HA 0.016 4.399 4.340 0.072 0.000 0.224 16 L C 0.766 177.731 176.870 0.159 0.000 1.145 16 L CA 0.883 55.785 54.840 0.105 0.000 0.834 16 L CB 0.001 42.177 42.059 0.196 0.000 0.944 16 L HN 0.362 nan 8.230 nan 0.000 0.451 17 I N -0.377 120.281 120.570 0.147 0.000 2.436 17 I HA 0.421 4.634 4.170 0.072 0.000 0.289 17 I C 0.338 176.414 176.117 -0.069 0.000 1.010 17 I CA -0.080 61.241 61.300 0.036 0.000 1.098 17 I CB 1.243 39.242 38.000 -0.003 0.000 1.266 17 I HN -0.147 nan 8.210 nan 0.000 0.434 18 G N 5.217 113.883 108.800 -0.223 0.000 2.569 18 G HA2 0.604 4.607 3.960 0.072 0.000 0.300 18 G HA3 0.604 4.607 3.960 0.072 0.000 0.300 18 G C -1.643 173.281 174.900 0.040 0.000 1.269 18 G CA -0.598 44.244 45.100 -0.430 0.000 0.959 18 G HN 0.389 nan 8.290 nan 0.000 0.478 19 L N 1.820 123.150 121.223 0.179 0.000 2.260 19 L HA 0.640 5.022 4.340 0.072 0.000 0.289 19 L C 0.918 177.839 176.870 0.084 0.000 1.057 19 L CA -0.232 54.688 54.840 0.133 0.000 0.811 19 L CB 0.520 42.550 42.059 -0.049 0.000 1.184 19 L HN 0.601 nan 8.230 nan 0.000 0.429 20 G N 2.276 111.136 108.800 0.100 0.000 2.483 20 G HA2 0.389 4.392 3.960 0.072 0.000 0.248 20 G HA3 0.389 4.392 3.960 0.072 0.000 0.248 20 G C 0.495 175.463 174.900 0.113 0.000 1.248 20 G CA 0.315 45.494 45.100 0.131 0.000 0.838 20 G HN 0.804 nan 8.290 nan 0.000 0.566 21 T N -2.513 112.134 114.554 0.155 0.000 3.087 21 T HA 0.049 4.442 4.350 0.072 0.000 0.283 21 T C 0.112 174.852 174.700 0.067 0.000 0.956 21 T CA -0.548 61.633 62.100 0.136 0.000 0.894 21 T CB -0.102 68.892 68.868 0.212 0.000 1.160 21 T HN 0.442 nan 8.240 nan 0.000 0.532 22 W N 3.842 124.899 121.300 -0.405 0.000 2.397 22 W HA 0.427 5.131 4.660 0.074 0.000 0.327 22 W C 0.598 176.939 176.519 -0.297 0.000 1.421 22 W CA -0.315 56.580 57.345 -0.749 0.000 1.288 22 W CB -0.156 28.735 29.460 -0.947 0.000 1.312 22 W HN 0.425 nan 8.180 nan 0.000 0.559 23 K N 2.212 122.399 120.400 -0.355 0.000 3.553 23 K HA -0.183 4.179 4.320 0.072 0.000 0.303 23 K C 0.226 176.716 176.600 -0.182 0.000 1.327 23 K CA 1.066 57.126 56.287 -0.379 0.000 0.983 23 K CB -1.746 30.361 32.500 -0.656 0.000 1.275 23 K HN 0.361 nan 8.250 nan 0.000 0.453 24 S N 2.285 117.929 115.700 -0.095 0.000 2.414 24 S HA 0.105 4.617 4.470 0.072 0.000 0.290 24 S C 0.102 174.699 174.600 -0.006 0.000 1.160 24 S CA -0.171 58.004 58.200 -0.041 0.000 1.069 24 S CB 0.555 63.750 63.200 -0.008 0.000 1.012 24 S HN 0.102 nan 8.310 nan 0.000 0.510 25 E N 3.487 123.675 120.200 -0.020 0.000 2.349 25 E HA 0.203 4.596 4.350 0.072 0.000 0.265 25 E C -2.457 174.151 176.600 0.013 0.000 1.064 25 E CA -2.257 54.142 56.400 -0.001 0.000 0.886 25 E CB 0.119 29.809 29.700 -0.018 0.000 1.036 25 E HN 0.255 nan 8.360 nan 0.000 0.413 26 P HA -0.037 nan 4.420 nan 0.000 0.264 26 P C 0.526 177.832 177.300 0.010 0.000 1.193 26 P CA 0.980 64.094 63.100 0.022 0.000 0.763 26 P CB 0.446 32.163 31.700 0.027 0.000 0.810 27 G N 2.787 111.592 108.800 0.007 0.000 2.232 27 G HA2 -0.249 3.754 3.960 0.072 0.000 0.226 27 G HA3 -0.249 3.754 3.960 0.072 0.000 0.226 27 G C 0.697 175.593 174.900 -0.006 0.000 0.996 27 G CA 0.519 45.619 45.100 0.000 0.000 0.626 27 G HN 0.625 nan 8.290 nan 0.000 0.509 28 Q N -1.004 118.792 119.800 -0.008 0.000 2.384 28 Q HA 0.462 4.845 4.340 0.072 0.000 0.264 28 Q C 2.112 178.107 176.000 -0.009 0.000 0.825 28 Q CA 0.794 56.588 55.803 -0.015 0.000 0.984 28 Q CB -0.056 28.664 28.738 -0.029 0.000 1.183 28 Q HN 0.673 nan 8.270 nan 0.000 0.537 29 V N 1.975 121.890 119.914 0.003 0.000 2.490 29 V HA -0.236 3.927 4.120 0.072 0.000 0.250 29 V C 2.386 178.490 176.094 0.016 0.000 1.061 29 V CA 2.436 64.743 62.300 0.012 0.000 1.064 29 V CB -0.280 31.562 31.823 0.032 0.000 0.670 29 V HN 0.460 nan 8.190 nan 0.000 0.461 30 K N -0.101 120.309 120.400 0.016 0.000 2.063 30 K HA -0.166 4.197 4.320 0.072 0.000 0.208 30 K C 2.101 178.714 176.600 0.021 0.000 1.048 30 K CA 1.752 58.050 56.287 0.019 0.000 0.928 30 K CB -0.422 32.088 32.500 0.017 0.000 0.713 30 K HN 0.533 nan 8.250 nan 0.000 0.442 31 A N 0.892 123.722 122.820 0.017 0.000 1.898 31 A HA -0.044 4.319 4.320 0.072 0.000 0.216 31 A C 2.320 179.928 177.584 0.040 0.000 1.181 31 A CA 1.687 53.739 52.037 0.025 0.000 0.620 31 A CB -0.770 18.233 19.000 0.005 0.000 0.819 31 A HN 0.486 nan 8.150 nan 0.000 0.442 32 A N 0.170 122.997 122.820 0.012 0.000 1.877 32 A HA -0.085 4.278 4.320 0.072 0.000 0.216 32 A C 2.024 179.613 177.584 0.009 0.000 1.186 32 A CA 1.630 53.669 52.037 0.004 0.000 0.620 32 A CB -0.521 18.463 19.000 -0.027 0.000 0.822 32 A HN 0.407 nan 8.150 nan 0.000 0.443 33 I N -0.127 120.447 120.570 0.007 0.000 2.208 33 I HA -0.228 3.985 4.170 0.072 0.000 0.245 33 I C 2.332 178.456 176.117 0.011 0.000 1.097 33 I CA 1.715 63.016 61.300 0.002 0.000 1.363 33 I CB -1.124 36.888 38.000 0.020 0.000 1.051 33 I HN 0.382 nan 8.210 nan 0.000 0.413 34 K N -0.423 119.998 120.400 0.035 0.000 2.062 34 K HA -0.203 4.160 4.320 0.072 0.000 0.205 34 K C 2.256 178.880 176.600 0.039 0.000 1.051 34 K CA 1.181 57.490 56.287 0.036 0.000 0.941 34 K CB -0.279 32.247 32.500 0.044 0.000 0.719 34 K HN 0.203 nan 8.250 nan 0.000 0.440 35 Y N 1.416 121.696 120.300 -0.034 0.000 2.114 35 Y HA -0.283 4.309 4.550 0.071 0.000 0.284 35 Y C 2.196 178.070 175.900 -0.044 0.000 1.143 35 Y CA 1.645 59.726 58.100 -0.032 0.000 1.135 35 Y CB -0.374 38.062 38.460 -0.041 0.000 0.980 35 Y HN 0.059 nan 8.280 nan 0.000 0.499 36 A N 0.543 123.337 122.820 -0.044 0.000 1.873 36 A HA -0.247 4.116 4.320 0.072 0.000 0.218 36 A C 2.289 179.848 177.584 -0.041 0.000 1.193 36 A CA 2.236 54.119 52.037 -0.256 0.000 0.629 36 A CB -1.343 17.308 19.000 -0.582 0.000 0.826 36 A HN 0.585 nan 8.150 nan 0.000 0.447 37 L N -0.908 120.307 121.223 -0.012 0.000 2.083 37 L HA -0.176 4.207 4.340 0.072 0.000 0.209 37 L C 2.806 179.674 176.870 -0.003 0.000 1.083 37 L CA 1.788 56.653 54.840 0.042 0.000 0.752 37 L CB -0.848 41.230 42.059 0.031 0.000 0.899 37 L HN 0.384 nan 8.230 nan 0.000 0.433 38 T N -0.512 113.991 114.554 -0.084 0.000 2.777 38 T HA -0.131 4.262 4.350 0.072 0.000 0.266 38 T C 1.707 176.321 174.700 -0.143 0.000 1.040 38 T CA 1.597 63.626 62.100 -0.119 0.000 1.141 38 T CB -0.221 68.550 68.868 -0.162 0.000 0.868 38 T HN 0.353 nan 8.240 nan 0.000 0.444 39 V N -1.046 118.734 119.914 -0.224 0.000 3.573 39 V HA 0.579 4.742 4.120 0.072 0.000 0.270 39 V C 1.488 177.597 176.094 0.026 0.000 1.221 39 V CA 0.676 62.893 62.300 -0.138 0.000 1.163 39 V CB -0.662 31.021 31.823 -0.233 0.000 0.847 39 V HN 0.588 nan 8.190 nan 0.000 0.468 40 G N -1.504 107.339 108.800 0.071 0.000 2.227 40 G HA2 -0.203 3.800 3.960 0.072 0.000 0.168 40 G HA3 -0.203 3.800 3.960 0.072 0.000 0.168 40 G C -0.193 174.770 174.900 0.104 0.000 1.006 40 G CA -0.152 44.988 45.100 0.066 0.000 0.684 40 G HN 0.535 nan 8.290 nan 0.000 0.489 41 Y N 1.040 121.349 120.300 0.014 0.000 2.610 41 Y HA 0.412 5.005 4.550 0.071 0.000 0.332 41 Y C 1.629 177.566 175.900 0.062 0.000 1.201 41 Y CA 0.179 58.308 58.100 0.049 0.000 1.465 41 Y CB 0.580 39.073 38.460 0.056 0.000 1.283 41 Y HN -0.018 nan 8.280 nan 0.000 0.563 42 R N 2.643 123.267 120.500 0.206 0.000 2.668 42 R HA 0.110 4.493 4.340 0.072 0.000 0.435 42 R C -1.185 175.287 176.300 0.286 0.000 1.059 42 R CA -0.207 56.006 56.100 0.189 0.000 1.073 42 R CB 0.068 30.433 30.300 0.109 0.000 1.401 42 R HN 0.783 nan 8.270 nan 0.000 0.590 43 H N 0.136 119.327 119.070 0.202 0.000 3.149 43 H HA 0.333 4.934 4.556 0.075 0.000 0.334 43 H C -1.158 174.322 175.328 0.253 0.000 1.000 43 H CA -0.602 55.583 56.048 0.228 0.000 1.415 43 H CB 1.195 31.020 29.762 0.105 0.000 1.819 43 H HN -0.127 nan 8.280 nan 0.000 0.486 44 I N 4.080 124.925 120.570 0.459 0.000 2.433 44 I HA 0.150 4.363 4.170 0.072 0.000 0.292 44 I C -0.189 176.123 176.117 0.326 0.000 1.001 44 I CA -0.544 60.923 61.300 0.279 0.000 1.119 44 I CB 1.400 39.510 38.000 0.183 0.000 1.289 44 I HN 0.708 nan 8.210 nan 0.000 0.438 45 D N 5.139 125.676 120.400 0.229 0.000 2.280 45 D HA 0.542 5.225 4.640 0.072 0.000 0.236 45 D C -0.840 175.611 176.300 0.252 0.000 1.082 45 D CA 0.106 54.256 54.000 0.251 0.000 0.834 45 D CB 0.953 41.886 40.800 0.222 0.000 1.100 45 D HN 0.536 nan 8.370 nan 0.000 0.486 46 C N 2.670 122.089 119.300 0.199 0.000 2.973 46 C HA 1.046 5.549 4.460 0.072 0.000 0.329 46 C C -0.424 174.512 174.990 -0.089 0.000 1.327 46 C CA -0.673 58.439 59.018 0.157 0.000 1.632 46 C CB 0.984 28.787 27.740 0.105 0.000 2.098 46 C HN 0.782 nan 8.230 nan 0.000 0.469 47 A N -0.330 122.278 122.820 -0.352 0.000 2.577 47 A HA 0.712 5.075 4.320 0.072 0.000 0.297 47 A C 0.297 177.686 177.584 -0.324 0.000 1.060 47 A CA 0.269 51.993 52.037 -0.523 0.000 0.697 47 A CB 0.301 18.642 19.000 -1.099 0.000 1.281 47 A HN 1.776 nan 8.150 nan 0.000 0.402 48 A N 1.122 123.877 122.820 -0.108 0.000 1.948 48 A HA -0.125 4.237 4.320 0.072 0.000 0.220 48 A C 1.715 179.236 177.584 -0.105 0.000 1.177 48 A CA 2.321 54.336 52.037 -0.037 0.000 0.636 48 A CB -0.469 18.566 19.000 0.059 0.000 0.815 48 A HN 1.530 nan 8.150 nan 0.000 0.449 49 I N -1.633 118.795 120.570 -0.237 0.000 2.928 49 I HA -0.083 4.130 4.170 0.072 0.000 0.266 49 I C 1.471 177.585 176.117 -0.006 0.000 1.234 49 I CA 0.662 61.734 61.300 -0.379 0.000 1.483 49 I CB -0.385 37.039 38.000 -0.960 0.000 1.097 49 I HN 0.397 nan 8.210 nan 0.000 0.455 50 Y N 1.148 121.466 120.300 0.029 0.000 2.571 50 Y HA 0.290 4.884 4.550 0.073 0.000 0.294 50 Y C 2.156 178.125 175.900 0.116 0.000 1.141 50 Y CA -0.027 58.165 58.100 0.153 0.000 1.308 50 Y CB -1.269 37.320 38.460 0.215 0.000 1.002 50 Y HN 0.276 nan 8.280 nan 0.000 0.551 51 G N 1.292 110.208 108.800 0.194 0.000 2.160 51 G HA2 -0.339 3.664 3.960 0.072 0.000 0.244 51 G HA3 -0.339 3.664 3.960 0.072 0.000 0.244 51 G C 0.408 175.376 174.900 0.114 0.000 1.022 51 G CA 0.630 45.804 45.100 0.123 0.000 0.741 51 G HN 0.531 nan 8.290 nan 0.000 0.508 52 N N -1.173 117.607 118.700 0.133 0.000 2.116 52 N HA 0.095 4.878 4.740 0.072 0.000 0.230 52 N C 0.986 176.551 175.510 0.091 0.000 1.326 52 N CA 0.483 53.599 53.050 0.110 0.000 0.867 52 N CB -0.008 38.557 38.487 0.130 0.000 1.174 52 N HN 0.384 nan 8.380 nan 0.000 0.506 53 E N 0.435 120.683 120.200 0.080 0.000 2.153 53 E HA -0.106 4.287 4.350 0.072 0.000 0.194 53 E C 1.423 178.045 176.600 0.037 0.000 0.988 53 E CA 0.743 57.176 56.400 0.056 0.000 0.811 53 E CB 0.060 29.784 29.700 0.039 0.000 0.746 53 E HN 0.226 nan 8.360 nan 0.000 0.466 54 L N 1.488 122.732 121.223 0.036 0.000 2.046 54 L HA -0.196 4.187 4.340 0.072 0.000 0.208 54 L C 1.773 178.658 176.870 0.024 0.000 1.077 54 L CA 1.870 56.725 54.840 0.025 0.000 0.747 54 L CB -0.027 42.048 42.059 0.026 0.000 0.896 54 L HN -0.094 nan 8.230 nan 0.000 0.432 55 E N -0.205 120.013 120.200 0.032 0.000 2.072 55 E HA -0.098 4.295 4.350 0.072 0.000 0.190 55 E C 2.172 178.790 176.600 0.029 0.000 0.982 55 E CA 1.509 57.926 56.400 0.028 0.000 0.803 55 E CB -0.332 29.387 29.700 0.031 0.000 0.755 55 E HN 0.507 nan 8.360 nan 0.000 0.453 56 I N 0.836 121.430 120.570 0.039 0.000 2.151 56 I HA -0.275 3.938 4.170 0.072 0.000 0.243 56 I C 2.372 178.502 176.117 0.022 0.000 1.080 56 I CA 1.500 62.823 61.300 0.038 0.000 1.339 56 I CB -0.683 37.351 38.000 0.055 0.000 1.039 56 I HN 0.225 nan 8.210 nan 0.000 0.409 57 G N 0.289 109.098 108.800 0.015 0.000 2.469 57 G HA2 -0.256 3.747 3.960 0.072 0.000 0.220 57 G HA3 -0.256 3.747 3.960 0.072 0.000 0.220 57 G C 1.499 176.399 174.900 0.001 0.000 1.136 57 G CA 0.854 45.954 45.100 0.001 0.000 0.759 57 G HN 0.465 nan 8.290 nan 0.000 0.562 58 E N 0.557 120.761 120.200 0.007 0.000 2.072 58 E HA -0.018 4.375 4.350 0.072 0.000 0.191 58 E C 2.969 179.574 176.600 0.007 0.000 0.985 58 E CA 0.716 57.120 56.400 0.007 0.000 0.801 58 E CB -0.222 29.484 29.700 0.010 0.000 0.750 58 E HN 0.412 nan 8.360 nan 0.000 0.452 59 A N 1.480 124.307 122.820 0.011 0.000 1.908 59 A HA -0.181 4.182 4.320 0.072 0.000 0.218 59 A C 2.230 179.819 177.584 0.009 0.000 1.181 59 A CA 1.197 53.242 52.037 0.013 0.000 0.627 59 A CB -0.700 18.312 19.000 0.019 0.000 0.818 59 A HN 0.130 nan 8.150 nan 0.000 0.445 60 L N -0.920 120.306 121.223 0.005 0.000 2.093 60 L HA -0.190 4.193 4.340 0.072 0.000 0.208 60 L C 2.872 179.737 176.870 -0.008 0.000 1.085 60 L CA 1.429 56.267 54.840 -0.003 0.000 0.755 60 L CB -0.586 41.464 42.059 -0.015 0.000 0.904 60 L HN 0.485 nan 8.230 nan 0.000 0.435 61 Q N 0.875 120.670 119.800 -0.008 0.000 2.124 61 Q HA -0.216 4.167 4.340 0.072 0.000 0.202 61 Q C 1.851 177.850 176.000 -0.002 0.000 0.977 61 Q CA 1.649 57.448 55.803 -0.008 0.000 0.850 61 Q CB 0.085 28.819 28.738 -0.007 0.000 0.901 61 Q HN 0.589 nan 8.270 nan 0.000 0.429 62 E N -1.054 119.147 120.200 0.002 0.000 2.107 62 E HA -0.080 4.313 4.350 0.072 0.000 0.191 62 E C 1.488 178.091 176.600 0.005 0.000 0.982 62 E CA 1.553 57.956 56.400 0.005 0.000 0.809 62 E CB 0.242 29.946 29.700 0.008 0.000 0.756 62 E HN 0.314 nan 8.360 nan 0.000 0.459 63 T N -0.186 114.371 114.554 0.005 0.000 2.990 63 T HA 0.140 4.533 4.350 0.072 0.000 0.249 63 T C 0.311 175.015 174.700 0.006 0.000 1.039 63 T CA 0.016 62.120 62.100 0.007 0.000 1.036 63 T CB 0.881 69.755 68.868 0.010 0.000 0.994 63 T HN -0.159 nan 8.240 nan 0.000 0.489 64 V N 1.288 121.203 119.914 0.002 0.000 2.540 64 V HA 0.803 4.966 4.120 0.072 0.000 0.302 64 V C 0.424 176.516 176.094 -0.004 0.000 1.035 64 V CA -0.101 62.199 62.300 0.000 0.000 0.873 64 V CB 0.953 32.773 31.823 -0.006 0.000 0.992 64 V HN 0.657 nan 8.190 nan 0.000 0.428 65 G N 6.144 114.945 108.800 0.002 0.000 2.343 65 G HA2 0.057 4.060 3.960 0.072 0.000 0.562 65 G HA3 0.057 4.060 3.960 0.072 0.000 0.562 65 G C -3.422 171.482 174.900 0.008 0.000 1.269 65 G CA -1.019 44.084 45.100 0.005 0.000 1.011 65 G HN 0.559 nan 8.290 nan 0.000 0.498 66 P HA 0.394 nan 4.420 nan 0.000 0.267 66 P C 0.994 178.298 177.300 0.006 0.000 1.209 66 P CA 2.024 65.129 63.100 0.009 0.000 0.763 66 P CB 0.802 32.508 31.700 0.009 0.000 0.816 67 G N 1.404 110.208 108.800 0.006 0.000 2.162 67 G HA2 -0.219 3.784 3.960 0.072 0.000 0.260 67 G HA3 -0.219 3.784 3.960 0.072 0.000 0.260 67 G C 0.279 175.182 174.900 0.005 0.000 0.976 67 G CA 0.073 45.176 45.100 0.005 0.000 0.655 67 G HN 0.482 nan 8.290 nan 0.000 0.533 68 K N -0.735 119.669 120.400 0.005 0.000 2.288 68 K HA 0.820 5.183 4.320 0.072 0.000 0.234 68 K C 1.490 178.094 176.600 0.006 0.000 1.037 68 K CA -0.182 56.108 56.287 0.005 0.000 0.914 68 K CB 0.684 33.187 32.500 0.005 0.000 1.197 68 K HN 0.402 nan 8.250 nan 0.000 0.471 69 A N 0.175 122.999 122.820 0.006 0.000 2.066 69 A HA 0.062 4.425 4.320 0.072 0.000 0.218 69 A C 0.526 178.115 177.584 0.008 0.000 1.157 69 A CA 0.828 52.868 52.037 0.006 0.000 0.670 69 A CB 0.119 19.121 19.000 0.004 0.000 0.804 69 A HN 0.220 nan 8.150 nan 0.000 0.453 70 V N 0.875 120.796 119.914 0.011 0.000 2.483 70 V HA 0.333 4.496 4.120 0.072 0.000 0.297 70 V C -2.857 173.247 176.094 0.017 0.000 1.027 70 V CA -2.076 60.234 62.300 0.016 0.000 0.855 70 V CB 1.743 33.580 31.823 0.023 0.000 0.995 70 V HN 0.071 nan 8.190 nan 0.000 0.424 71 P HA 0.184 nan 4.420 nan 0.000 0.268 71 P C 0.574 177.891 177.300 0.029 0.000 1.204 71 P CA -0.274 62.840 63.100 0.023 0.000 0.768 71 P CB 0.792 32.507 31.700 0.024 0.000 0.842 72 R N 4.778 125.295 120.500 0.029 0.000 2.103 72 R HA -0.223 4.160 4.340 0.072 0.000 0.242 72 R C 1.845 178.185 176.300 0.067 0.000 1.142 72 R CA 2.199 58.316 56.100 0.028 0.000 0.960 72 R CB -0.921 29.396 30.300 0.028 0.000 0.858 72 R HN 0.602 nan 8.270 nan 0.000 0.439 73 E N -0.225 120.027 120.200 0.087 0.000 2.268 73 E HA -0.187 4.206 4.350 0.072 0.000 0.195 73 E C 0.614 177.261 176.600 0.079 0.000 0.995 73 E CA 1.130 57.589 56.400 0.099 0.000 0.836 73 E CB -0.051 29.688 29.700 0.064 0.000 0.763 73 E HN 0.373 nan 8.360 nan 0.000 0.491 74 E N 0.567 120.804 120.200 0.063 0.000 2.478 74 E HA 0.087 4.480 4.350 0.072 0.000 0.194 74 E C 0.169 176.819 176.600 0.085 0.000 1.045 74 E CA -0.037 56.401 56.400 0.062 0.000 0.868 74 E CB 0.148 29.873 29.700 0.042 0.000 0.885 74 E HN 0.226 nan 8.360 nan 0.000 0.505 75 L N 0.250 121.523 121.223 0.082 0.000 2.309 75 L HA 0.401 4.783 4.340 0.072 0.000 0.282 75 L C -1.023 175.917 176.870 0.117 0.000 1.036 75 L CA -0.676 54.224 54.840 0.100 0.000 0.806 75 L CB 0.921 43.011 42.059 0.052 0.000 1.220 75 L HN -0.202 nan 8.230 nan 0.000 0.429 76 F N 5.516 125.484 119.950 0.029 0.000 2.388 76 F HA 0.625 5.191 4.527 0.065 0.000 0.358 76 F C -0.801 175.021 175.800 0.037 0.000 1.122 76 F CA -0.514 57.481 58.000 -0.009 0.000 1.056 76 F CB 1.222 40.154 39.000 -0.113 0.000 1.155 76 F HN 0.206 nan 8.300 nan 0.000 0.461 77 V N 4.917 124.758 119.914 -0.121 0.000 2.409 77 V HA 0.397 4.560 4.120 0.072 0.000 0.291 77 V C -0.207 175.863 176.094 -0.040 0.000 1.020 77 V CA -0.581 61.719 62.300 0.001 0.000 0.848 77 V CB 1.781 33.548 31.823 -0.094 0.000 0.990 77 V HN 0.743 nan 8.190 nan 0.000 0.430 78 T N 3.682 118.339 114.554 0.172 0.000 2.794 78 T HA 0.561 4.954 4.350 0.072 0.000 0.280 78 T C -0.052 174.724 174.700 0.128 0.000 0.987 78 T CA -0.182 62.021 62.100 0.172 0.000 0.993 78 T CB 1.657 70.705 68.868 0.301 0.000 0.939 78 T HN 0.681 nan 8.240 nan 0.000 0.449 79 S N 1.892 117.677 115.700 0.141 0.000 2.806 79 S HA 0.747 5.260 4.470 0.072 0.000 0.315 79 S C -1.419 173.270 174.600 0.149 0.000 1.127 79 S CA -0.894 57.397 58.200 0.151 0.000 0.918 79 S CB 0.963 64.262 63.200 0.165 0.000 1.240 79 S HN 0.625 nan 8.310 nan 0.000 0.552 80 K N 1.119 121.538 120.400 0.031 0.000 2.464 80 K HA 0.443 4.806 4.320 0.072 0.000 0.253 80 K C -1.635 174.882 176.600 -0.137 0.000 0.933 80 K CA -0.775 55.385 56.287 -0.213 0.000 0.801 80 K CB 1.944 34.213 32.500 -0.385 0.000 1.271 80 K HN 0.426 nan 8.250 nan 0.000 0.430 81 L N 3.479 124.443 121.223 -0.432 0.000 2.361 81 L HA 0.216 4.599 4.340 0.072 0.000 0.278 81 L C -0.267 176.700 176.870 0.162 0.000 1.113 81 L CA -0.027 54.722 54.840 -0.152 0.000 0.849 81 L CB 0.234 42.084 42.059 -0.348 0.000 1.155 81 L HN 0.643 nan 8.230 nan 0.000 0.452 82 W N 5.260 126.587 121.300 0.046 0.000 2.129 82 W HA 0.040 4.742 4.660 0.071 0.000 0.349 82 W C 0.691 177.203 176.519 -0.011 0.000 1.279 82 W CA -0.779 56.570 57.345 0.005 0.000 1.306 82 W CB 0.875 30.299 29.460 -0.060 0.000 1.140 82 W HN 0.666 nan 8.180 nan 0.000 0.613 83 N N 0.801 118.548 118.700 -1.589 0.000 2.205 83 N HA -0.193 4.590 4.740 0.072 0.000 0.186 83 N C 1.743 176.747 175.510 -0.843 0.000 1.015 83 N CA 2.471 54.584 53.050 -1.563 0.000 0.862 83 N CB -0.612 36.291 38.487 -2.639 0.000 0.986 83 N HN 0.489 nan 8.380 nan 0.000 0.429 84 T N -2.342 111.923 114.554 -0.481 0.000 3.118 84 T HA 0.090 4.482 4.350 0.072 0.000 0.260 84 T C 0.877 175.615 174.700 0.064 0.000 1.139 84 T CA 0.634 62.710 62.100 -0.039 0.000 1.085 84 T CB 0.106 69.057 68.868 0.139 0.000 0.934 84 T HN -0.042 nan 8.240 nan 0.000 0.518 85 K N 0.594 121.053 120.400 0.098 0.000 2.618 85 K HA 0.240 4.603 4.320 0.072 0.000 0.207 85 K C 0.574 177.315 176.600 0.234 0.000 1.058 85 K CA -0.248 56.146 56.287 0.179 0.000 1.086 85 K CB -0.081 32.529 32.500 0.182 0.000 0.827 85 K HN 0.581 nan 8.250 nan 0.000 0.481 86 H N -0.490 118.601 119.070 0.034 0.000 2.529 86 H HA -0.007 4.595 4.556 0.077 0.000 0.277 86 H C 0.396 175.774 175.328 0.083 0.000 0.999 86 H CA 0.228 56.302 56.048 0.043 0.000 1.256 86 H CB 0.476 30.250 29.762 0.020 0.000 1.402 86 H HN 0.234 nan 8.280 nan 0.000 0.566 87 H N 1.892 121.055 119.070 0.154 0.000 3.004 87 H HA -0.031 4.570 4.556 0.075 0.000 0.316 87 H C -1.728 173.646 175.328 0.077 0.000 1.014 87 H CA -1.579 54.532 56.048 0.106 0.000 1.454 87 H CB 1.443 31.259 29.762 0.089 0.000 1.472 87 H HN 0.091 nan 8.280 nan 0.000 0.571 88 P HA -0.214 nan 4.420 nan 0.000 0.218 88 P C 0.947 178.272 177.300 0.041 0.000 1.152 88 P CA 1.695 64.717 63.100 -0.131 0.000 0.857 88 P CB 0.223 31.789 31.700 -0.222 0.000 0.787 89 E N -1.194 119.151 120.200 0.241 0.000 2.204 89 E HA -0.141 4.252 4.350 0.072 0.000 0.194 89 E C 0.948 177.652 176.600 0.173 0.000 0.989 89 E CA 0.863 57.407 56.400 0.241 0.000 0.824 89 E CB -0.346 29.536 29.700 0.303 0.000 0.756 89 E HN 0.364 nan 8.360 nan 0.000 0.477 90 D N -0.186 120.335 120.400 0.201 0.000 2.367 90 D HA -0.011 4.672 4.640 0.072 0.000 0.207 90 D C 1.869 178.242 176.300 0.123 0.000 1.034 90 D CA 0.157 54.245 54.000 0.145 0.000 0.861 90 D CB 0.384 41.279 40.800 0.158 0.000 0.943 90 D HN -0.020 nan 8.370 nan 0.000 0.515 91 V N 1.154 121.133 119.914 0.108 0.000 2.261 91 V HA -0.236 3.927 4.120 0.072 0.000 0.246 91 V C 2.500 178.652 176.094 0.098 0.000 1.047 91 V CA 1.797 64.156 62.300 0.098 0.000 1.015 91 V CB -0.356 31.496 31.823 0.049 0.000 0.642 91 V HN 0.196 nan 8.190 nan 0.000 0.446 92 E N 0.308 120.542 120.200 0.057 0.000 2.031 92 E HA -0.195 4.198 4.350 0.072 0.000 0.193 92 E C -0.109 176.507 176.600 0.026 0.000 0.994 92 E CA 1.772 58.188 56.400 0.027 0.000 0.800 92 E CB -0.848 28.858 29.700 0.010 0.000 0.752 92 E HN 0.512 nan 8.360 nan 0.000 0.447 93 P HA -0.180 nan 4.420 nan 0.000 0.215 93 P C 1.094 178.426 177.300 0.052 0.000 1.153 93 P CA 1.941 65.066 63.100 0.041 0.000 0.853 93 P CB -0.140 31.590 31.700 0.051 0.000 0.788 94 A N 0.728 123.601 122.820 0.088 0.000 1.883 94 A HA -0.167 4.196 4.320 0.072 0.000 0.217 94 A C 2.300 179.943 177.584 0.099 0.000 1.186 94 A CA 1.504 53.615 52.037 0.123 0.000 0.624 94 A CB -1.665 17.446 19.000 0.184 0.000 0.822 94 A HN 0.159 nan 8.150 nan 0.000 0.444 95 L N -0.464 120.791 121.223 0.053 0.000 2.017 95 L HA -0.145 4.238 4.340 0.072 0.000 0.208 95 L C 2.505 179.286 176.870 -0.147 0.000 1.073 95 L CA 2.022 56.760 54.840 -0.170 0.000 0.745 95 L CB -0.796 41.055 42.059 -0.346 0.000 0.894 95 L HN 0.424 nan 8.230 nan 0.000 0.432 96 R N -0.138 120.316 120.500 -0.076 0.000 2.120 96 R HA -0.214 4.169 4.340 0.072 0.000 0.234 96 R C 2.209 178.487 176.300 -0.037 0.000 1.123 96 R CA 1.448 57.513 56.100 -0.058 0.000 0.975 96 R CB -0.177 30.104 30.300 -0.032 0.000 0.866 96 R HN 0.216 nan 8.270 nan 0.000 0.446 97 K N 0.443 120.836 120.400 -0.012 0.000 2.057 97 K HA -0.076 4.287 4.320 0.072 0.000 0.207 97 K C 1.840 178.436 176.600 -0.007 0.000 1.049 97 K CA 1.898 58.186 56.287 0.003 0.000 0.931 97 K CB -0.536 31.981 32.500 0.029 0.000 0.714 97 K HN -0.064 nan 8.250 nan 0.000 0.440 98 T N 1.410 115.955 114.554 -0.015 0.000 2.708 98 T HA -0.078 4.315 4.350 0.072 0.000 0.266 98 T C 1.689 176.352 174.700 -0.062 0.000 1.037 98 T CA 1.590 63.674 62.100 -0.027 0.000 1.146 98 T CB -0.229 68.626 68.868 -0.022 0.000 0.865 98 T HN 0.138 nan 8.240 nan 0.000 0.435 99 L N 0.644 121.808 121.223 -0.099 0.000 2.042 99 L HA -0.153 4.230 4.340 0.072 0.000 0.210 99 L C 3.033 179.865 176.870 -0.063 0.000 1.076 99 L CA 1.371 56.152 54.840 -0.099 0.000 0.749 99 L CB -0.737 41.257 42.059 -0.109 0.000 0.893 99 L HN 0.250 nan 8.230 nan 0.000 0.432 100 A N 0.092 122.887 122.820 -0.043 0.000 1.865 100 A HA -0.253 4.110 4.320 0.072 0.000 0.217 100 A C 1.939 179.511 177.584 -0.019 0.000 1.191 100 A CA 2.134 54.156 52.037 -0.025 0.000 0.623 100 A CB -0.653 18.338 19.000 -0.014 0.000 0.826 100 A HN 0.363 nan 8.150 nan 0.000 0.444 101 D N 0.036 120.428 120.400 -0.012 0.000 2.123 101 D HA -0.124 4.559 4.640 0.072 0.000 0.196 101 D C 1.761 178.056 176.300 -0.008 0.000 0.992 101 D CA 1.143 55.141 54.000 -0.003 0.000 0.833 101 D CB -0.369 40.436 40.800 0.008 0.000 0.954 101 D HN 0.451 nan 8.370 nan 0.000 0.455 102 L N -0.108 121.101 121.223 -0.022 0.000 2.552 102 L HA 0.001 4.384 4.340 0.072 0.000 0.227 102 L C 0.325 177.169 176.870 -0.042 0.000 1.146 102 L CA 0.243 55.065 54.840 -0.031 0.000 0.858 102 L CB -0.308 41.721 42.059 -0.049 0.000 0.969 102 L HN 0.034 nan 8.230 nan 0.000 0.451 103 Q N 0.322 120.098 119.800 -0.040 0.000 2.453 103 Q HA -0.196 4.187 4.340 0.072 0.000 0.294 103 Q C -0.626 175.337 176.000 -0.062 0.000 1.295 103 Q CA 0.454 56.233 55.803 -0.040 0.000 0.853 103 Q CB -1.737 26.985 28.738 -0.026 0.000 1.193 103 Q HN 0.473 nan 8.270 nan 0.000 0.461 104 L N -0.570 120.599 121.223 -0.089 0.000 2.303 104 L HA 0.336 4.719 4.340 0.072 0.000 0.266 104 L C 1.327 178.132 176.870 -0.109 0.000 1.011 104 L CA -0.872 53.884 54.840 -0.140 0.000 0.818 104 L CB 1.140 43.063 42.059 -0.225 0.000 1.326 104 L HN -0.003 nan 8.230 nan 0.000 0.435 105 E N 0.644 120.786 120.200 -0.096 0.000 2.415 105 E HA 0.062 4.455 4.350 0.072 0.000 0.197 105 E C -1.014 175.645 176.600 0.099 0.000 1.007 105 E CA 0.490 56.905 56.400 0.025 0.000 0.890 105 E CB 0.637 30.404 29.700 0.112 0.000 0.891 105 E HN 0.535 nan 8.360 nan 0.000 0.496 106 Y N -2.225 118.015 120.300 -0.101 0.000 2.641 106 Y HA 0.506 5.099 4.550 0.072 0.000 0.333 106 Y C -1.331 174.477 175.900 -0.152 0.000 1.174 106 Y CA -1.256 56.766 58.100 -0.130 0.000 1.057 106 Y CB 0.534 38.923 38.460 -0.118 0.000 1.322 106 Y HN -0.303 nan 8.280 nan 0.000 0.457 107 L N 2.814 123.975 121.223 -0.104 0.000 2.344 107 L HA 0.413 4.796 4.340 0.072 0.000 0.272 107 L C 0.287 177.105 176.870 -0.086 0.000 1.035 107 L CA -0.760 53.969 54.840 -0.185 0.000 0.807 107 L CB 1.343 43.297 42.059 -0.175 0.000 1.237 107 L HN 0.823 nan 8.230 nan 0.000 0.442 108 D N 1.044 121.265 120.400 -0.299 0.000 2.234 108 D HA 0.061 4.744 4.640 0.072 0.000 0.205 108 D C -0.094 175.946 176.300 -0.434 0.000 0.962 108 D CA 1.188 54.882 54.000 -0.510 0.000 0.855 108 D CB 0.783 40.819 40.800 -1.273 0.000 0.951 108 D HN 0.079 nan 8.370 nan 0.000 0.500 109 L N -0.175 120.896 121.223 -0.253 0.000 2.526 109 L HA 0.320 4.703 4.340 0.072 0.000 0.263 109 L C -2.071 174.866 176.870 0.112 0.000 0.943 109 L CA -0.846 53.990 54.840 -0.007 0.000 0.859 109 L CB 2.263 44.422 42.059 0.167 0.000 1.313 109 L HN -0.140 nan 8.230 nan 0.000 0.406 110 Y N 5.292 125.560 120.300 -0.053 0.000 2.338 110 Y HA 0.714 5.302 4.550 0.064 0.000 0.333 110 Y C -1.269 174.600 175.900 -0.051 0.000 0.968 110 Y CA -0.958 57.105 58.100 -0.061 0.000 1.123 110 Y CB 1.484 39.892 38.460 -0.086 0.000 1.165 110 Y HN 0.557 nan 8.280 nan 0.000 0.452 111 L N 6.190 127.275 121.223 -0.231 0.000 2.334 111 L HA 0.482 4.865 4.340 0.072 0.000 0.273 111 L C -0.207 176.461 176.870 -0.337 0.000 1.013 111 L CA -1.005 53.702 54.840 -0.221 0.000 0.816 111 L CB 1.979 43.943 42.059 -0.159 0.000 1.278 111 L HN 0.667 nan 8.230 nan 0.000 0.431 112 M N 2.150 121.627 119.600 -0.205 0.000 2.266 112 M HA 0.053 4.575 4.480 0.072 0.000 0.340 112 M C 1.082 177.371 176.300 -0.018 0.000 1.486 112 M CA 0.179 55.402 55.300 -0.128 0.000 1.209 112 M CB 0.286 32.866 32.600 -0.033 0.000 1.714 112 M HN 0.620 nan 8.290 nan 0.000 0.459 113 H N 4.055 123.073 119.070 -0.087 0.000 2.319 113 H HA -0.109 4.490 4.556 0.073 0.000 0.297 113 H C -0.715 174.349 175.328 -0.439 0.000 1.097 113 H CA 1.847 57.805 56.048 -0.150 0.000 1.285 113 H CB 0.445 30.260 29.762 0.088 0.000 1.368 113 H HN 0.651 nan 8.280 nan 0.000 0.495 114 W N -1.565 119.707 121.300 -0.046 0.000 2.950 114 W HA 0.250 4.955 4.660 0.074 0.000 0.340 114 W C -1.684 174.640 176.519 -0.324 0.000 1.139 114 W CA -2.071 55.035 57.345 -0.398 0.000 1.188 114 W CB 1.324 30.165 29.460 -1.031 0.000 1.426 114 W HN -0.143 nan 8.180 nan 0.000 0.531 115 P HA -0.121 nan 4.420 nan 0.000 0.221 115 P C -0.241 177.001 177.300 -0.097 0.000 1.150 115 P CA 1.319 64.071 63.100 -0.581 0.000 0.800 115 P CB 0.131 31.056 31.700 -1.292 0.000 0.787 116 Y N -0.456 119.763 120.300 -0.135 0.000 2.403 116 Y HA 0.719 5.313 4.550 0.074 0.000 0.323 116 Y C 0.137 175.758 175.900 -0.465 0.000 1.226 116 Y CA -2.130 55.811 58.100 -0.265 0.000 1.235 116 Y CB 0.332 38.446 38.460 -0.578 0.000 1.248 116 Y HN -0.082 nan 8.280 nan 0.000 0.489 117 A N 2.685 125.414 122.820 -0.151 0.000 2.320 117 A HA 0.748 5.111 4.320 0.072 0.000 0.334 117 A C -1.370 176.271 177.584 0.096 0.000 1.147 117 A CA -0.621 51.189 52.037 -0.377 0.000 0.820 117 A CB 0.435 19.366 19.000 -0.114 0.000 1.218 117 A HN 0.580 nan 8.150 nan 0.000 0.482 118 F N 0.280 120.072 119.950 -0.262 0.000 2.440 118 F HA 0.379 4.950 4.527 0.075 0.000 0.328 118 F C 0.972 176.719 175.800 -0.088 0.000 1.070 118 F CA -1.462 56.432 58.000 -0.177 0.000 1.011 118 F CB 0.932 39.767 39.000 -0.274 0.000 1.226 118 F HN 0.793 nan 8.300 nan 0.000 0.491 119 E N 2.107 122.379 120.200 0.121 0.000 2.608 119 E HA -0.078 4.315 4.350 0.072 0.000 0.259 119 E C -0.136 176.514 176.600 0.083 0.000 0.951 119 E CA -0.166 56.279 56.400 0.075 0.000 0.945 119 E CB 0.479 30.190 29.700 0.018 0.000 0.916 119 E HN 0.458 nan 8.360 nan 0.000 0.477 120 R N 2.230 122.774 120.500 0.072 0.000 2.698 120 R HA 0.334 4.717 4.340 0.072 0.000 0.266 120 R C 0.547 176.879 176.300 0.055 0.000 1.026 120 R CA 0.847 56.986 56.100 0.064 0.000 1.102 120 R CB 0.687 31.003 30.300 0.027 0.000 0.978 120 R HN 0.807 nan 8.270 nan 0.000 0.436 121 G N 0.797 109.636 108.800 0.065 0.000 2.302 121 G HA2 -0.125 3.878 3.960 0.072 0.000 0.276 121 G HA3 -0.125 3.878 3.960 0.072 0.000 0.276 121 G C -1.038 173.909 174.900 0.079 0.000 1.316 121 G CA -0.627 44.509 45.100 0.060 0.000 0.988 121 G HN 0.528 nan 8.290 nan 0.000 0.479 122 D N 0.588 121.030 120.400 0.070 0.000 2.402 122 D HA 0.156 4.839 4.640 0.072 0.000 0.216 122 D C 0.379 176.730 176.300 0.084 0.000 1.128 122 D CA -0.056 53.990 54.000 0.076 0.000 0.833 122 D CB 0.408 41.244 40.800 0.060 0.000 0.971 122 D HN 0.238 nan 8.370 nan 0.000 0.503 123 N N 1.930 120.685 118.700 0.092 0.000 2.457 123 N HA 0.122 4.905 4.740 0.072 0.000 0.250 123 N C -1.690 173.906 175.510 0.144 0.000 0.982 123 N CA -1.883 51.234 53.050 0.111 0.000 0.941 123 N CB 1.955 40.498 38.487 0.093 0.000 1.120 123 N HN -0.178 nan 8.380 nan 0.000 0.505 124 P HA -0.004 nan 4.420 nan 0.000 0.226 124 P C -0.515 176.775 177.300 -0.016 0.000 1.153 124 P CA 0.943 64.098 63.100 0.091 0.000 0.777 124 P CB 0.034 31.604 31.700 -0.217 0.000 0.794 125 F N 1.725 121.846 119.950 0.285 0.000 2.531 125 F HA 0.371 4.942 4.527 0.073 0.000 0.333 125 F C -2.270 173.501 175.800 -0.048 0.000 1.292 125 F CA -2.773 55.313 58.000 0.143 0.000 1.184 125 F CB 0.888 39.958 39.000 0.117 0.000 1.426 125 F HN -0.173 nan 8.300 nan 0.000 0.559 126 P HA 0.236 nan 4.420 nan 0.000 0.276 126 P C -0.756 176.448 177.300 -0.161 0.000 1.230 126 P CA -0.285 62.779 63.100 -0.059 0.000 0.776 126 P CB 1.543 33.210 31.700 -0.055 0.000 0.888 127 K N 2.262 122.602 120.400 -0.100 0.000 2.426 127 K HA 0.367 4.730 4.320 0.072 0.000 0.251 127 K C 0.282 176.828 176.600 -0.090 0.000 0.941 127 K CA -0.855 55.359 56.287 -0.121 0.000 0.808 127 K CB 1.747 34.198 32.500 -0.082 0.000 1.265 127 K HN 0.347 nan 8.250 nan 0.000 0.432 128 N N 0.477 119.118 118.700 -0.098 0.000 2.285 128 N HA 0.048 4.831 4.740 0.072 0.000 0.262 128 N C 1.039 176.521 175.510 -0.046 0.000 1.299 128 N CA 0.271 53.283 53.050 -0.063 0.000 0.930 128 N CB 0.431 38.882 38.487 -0.059 0.000 1.157 128 N HN 0.717 nan 8.380 nan 0.000 0.532 129 A N 0.810 123.610 122.820 -0.034 0.000 1.859 129 A HA -0.247 4.116 4.320 0.072 0.000 0.217 129 A C 1.389 178.954 177.584 -0.031 0.000 1.198 129 A CA 2.449 54.470 52.037 -0.027 0.000 0.629 129 A CB -0.931 18.057 19.000 -0.020 0.000 0.830 129 A HN 0.828 nan 8.150 nan 0.000 0.446 130 D N -1.711 118.669 120.400 -0.034 0.000 2.384 130 D HA 0.183 4.866 4.640 0.072 0.000 0.222 130 D C 1.239 177.512 176.300 -0.045 0.000 0.976 130 D CA 1.350 55.328 54.000 -0.036 0.000 0.915 130 D CB -0.855 39.924 40.800 -0.034 0.000 0.896 130 D HN 1.121 nan 8.370 nan 0.000 0.523 131 G N -0.372 108.397 108.800 -0.053 0.000 2.176 131 G HA2 -0.281 3.722 3.960 0.072 0.000 0.253 131 G HA3 -0.281 3.722 3.960 0.072 0.000 0.253 131 G C 0.540 175.388 174.900 -0.086 0.000 0.979 131 G CA 0.625 45.687 45.100 -0.063 0.000 0.641 131 G HN 0.813 nan 8.290 nan 0.000 0.530 132 T N -0.569 113.930 114.554 -0.090 0.000 2.788 132 T HA 0.651 5.044 4.350 0.072 0.000 0.287 132 T C 0.886 175.468 174.700 -0.197 0.000 1.007 132 T CA -0.700 61.330 62.100 -0.117 0.000 1.005 132 T CB 1.490 70.312 68.868 -0.076 0.000 1.012 132 T HN 0.297 nan 8.240 nan 0.000 0.530 133 I N 1.263 121.645 120.570 -0.314 0.000 2.588 133 I HA 0.164 4.377 4.170 0.072 0.000 0.283 133 I C 1.060 176.790 176.117 -0.644 0.000 1.119 133 I CA 0.029 60.957 61.300 -0.620 0.000 1.419 133 I CB 0.615 37.992 38.000 -1.037 0.000 1.394 133 I HN 0.739 nan 8.210 nan 0.000 0.562 134 R N 6.340 126.503 120.500 -0.561 0.000 2.196 134 R HA 0.272 4.655 4.340 0.072 0.000 0.340 134 R C -1.216 174.858 176.300 -0.378 0.000 1.043 134 R CA -0.393 55.502 56.100 -0.343 0.000 0.883 134 R CB 0.452 30.645 30.300 -0.178 0.000 1.078 134 R HN 0.347 nan 8.270 nan 0.000 0.462 135 Y N 1.459 121.744 120.300 -0.026 0.000 2.326 135 Y HA 0.199 4.791 4.550 0.071 0.000 0.324 135 Y C 0.670 176.629 175.900 0.099 0.000 1.291 135 Y CA -0.173 57.980 58.100 0.087 0.000 1.348 135 Y CB 0.829 39.403 38.460 0.190 0.000 1.294 135 Y HN 0.502 nan 8.280 nan 0.000 0.525 136 D N -0.053 120.534 120.400 0.312 0.000 2.481 136 D HA 0.438 5.120 4.640 0.072 0.000 0.244 136 D C -0.549 175.891 176.300 0.233 0.000 1.057 136 D CA -0.554 53.576 54.000 0.217 0.000 0.848 136 D CB 2.147 43.050 40.800 0.172 0.000 1.388 136 D HN 0.651 nan 8.370 nan 0.000 0.475 137 A N 2.561 125.495 122.820 0.191 0.000 2.379 137 A HA 0.192 4.555 4.320 0.072 0.000 0.236 137 A C 0.692 178.380 177.584 0.173 0.000 1.272 137 A CA -0.177 51.968 52.037 0.180 0.000 0.886 137 A CB -0.272 18.808 19.000 0.134 0.000 0.962 137 A HN 0.501 nan 8.150 nan 0.000 0.504 138 T N 1.794 116.458 114.554 0.184 0.000 2.866 138 T HA -0.018 4.375 4.350 0.072 0.000 0.293 138 T C 0.215 175.022 174.700 0.178 0.000 1.005 138 T CA 0.490 62.696 62.100 0.176 0.000 1.162 138 T CB -0.189 68.792 68.868 0.189 0.000 0.968 138 T HN 0.474 nan 8.240 nan 0.000 0.530 139 H N 2.709 121.801 119.070 0.036 0.000 2.629 139 H HA 0.045 4.642 4.556 0.068 0.000 0.357 139 H C 1.009 176.331 175.328 -0.010 0.000 1.121 139 H CA -0.246 55.764 56.048 -0.064 0.000 1.406 139 H CB 0.542 30.197 29.762 -0.179 0.000 1.456 139 H HN 0.869 nan 8.280 nan 0.000 0.579 140 Y N 2.444 122.624 120.300 -0.199 0.000 2.333 140 Y HA -0.085 4.504 4.550 0.065 0.000 0.290 140 Y C 2.046 178.058 175.900 0.187 0.000 1.144 140 Y CA 0.503 58.625 58.100 0.037 0.000 1.228 140 Y CB -0.185 38.326 38.460 0.084 0.000 0.985 140 Y HN 0.388 nan 8.280 nan 0.000 0.542 141 K N 0.533 121.050 120.400 0.195 0.000 2.097 141 K HA -0.153 4.210 4.320 0.072 0.000 0.206 141 K C 1.330 178.077 176.600 0.245 0.000 1.049 141 K CA 1.610 58.079 56.287 0.304 0.000 0.933 141 K CB -0.200 32.436 32.500 0.227 0.000 0.717 141 K HN 0.384 nan 8.250 nan 0.000 0.442 142 D N 0.004 120.505 120.400 0.169 0.000 2.144 142 D HA -0.088 4.595 4.640 0.072 0.000 0.200 142 D C 1.795 178.141 176.300 0.075 0.000 0.978 142 D CA 1.176 55.231 54.000 0.093 0.000 0.833 142 D CB -0.301 40.523 40.800 0.039 0.000 0.961 142 D HN 0.127 nan 8.370 nan 0.000 0.470 143 T N 0.318 114.929 114.554 0.096 0.000 2.746 143 T HA -0.167 4.226 4.350 0.072 0.000 0.267 143 T C 1.651 176.385 174.700 0.057 0.000 1.039 143 T CA 0.658 62.774 62.100 0.027 0.000 1.142 143 T CB -0.275 68.545 68.868 -0.081 0.000 0.866 143 T HN 0.362 nan 8.240 nan 0.000 0.444 144 W N 2.307 123.607 121.300 0.001 0.000 2.338 144 W HA -0.152 4.501 4.660 -0.010 0.000 0.304 144 W C 1.706 178.225 176.519 0.000 0.000 1.212 144 W CA 1.072 58.416 57.345 -0.001 0.000 1.264 144 W CB -0.078 29.408 29.460 0.043 0.000 1.142 144 W HN 0.117 nan 8.180 nan 0.000 0.512 145 K N 0.357 120.817 120.400 0.098 0.000 2.097 145 K HA -0.107 4.256 4.320 0.072 0.000 0.205 145 K C 2.134 178.686 176.600 -0.081 0.000 1.050 145 K CA 1.530 57.825 56.287 0.013 0.000 0.938 145 K CB -1.189 31.351 32.500 0.067 0.000 0.718 145 K HN 0.184 nan 8.250 nan 0.000 0.442 146 A N 1.164 123.940 122.820 -0.073 0.000 1.969 146 A HA -0.049 4.314 4.320 0.072 0.000 0.218 146 A C 2.292 179.802 177.584 -0.124 0.000 1.169 146 A CA 0.898 52.888 52.037 -0.078 0.000 0.635 146 A CB -0.543 18.426 19.000 -0.052 0.000 0.810 146 A HN 0.173 nan 8.150 nan 0.000 0.445 147 L N -0.575 120.519 121.223 -0.215 0.000 2.131 147 L HA -0.199 4.184 4.340 0.072 0.000 0.210 147 L C 2.493 179.166 176.870 -0.328 0.000 1.092 147 L CA 1.404 56.073 54.840 -0.285 0.000 0.759 147 L CB -0.485 41.277 42.059 -0.494 0.000 0.903 147 L HN 0.472 nan 8.230 nan 0.000 0.435 148 E N 0.107 120.079 120.200 -0.379 0.000 2.110 148 E HA -0.211 4.182 4.350 0.072 0.000 0.193 148 E C 2.327 178.838 176.600 -0.148 0.000 0.988 148 E CA 1.041 57.274 56.400 -0.279 0.000 0.804 148 E CB -0.162 29.406 29.700 -0.220 0.000 0.745 148 E HN 0.508 nan 8.360 nan 0.000 0.458 149 A N 1.188 123.939 122.820 -0.114 0.000 2.024 149 A HA -0.173 4.189 4.320 0.072 0.000 0.220 149 A C 2.141 179.683 177.584 -0.071 0.000 1.164 149 A CA 1.053 53.046 52.037 -0.073 0.000 0.643 149 A CB -0.585 18.383 19.000 -0.053 0.000 0.806 149 A HN 0.147 nan 8.150 nan 0.000 0.451 150 L N -0.791 120.381 121.223 -0.084 0.000 2.141 150 L HA -0.116 4.267 4.340 0.072 0.000 0.209 150 L C 2.387 179.209 176.870 -0.080 0.000 1.094 150 L CA 0.753 55.547 54.840 -0.077 0.000 0.763 150 L CB -0.631 41.383 42.059 -0.075 0.000 0.908 150 L HN 0.221 nan 8.230 nan 0.000 0.437 151 V N 0.399 120.260 119.914 -0.089 0.000 2.358 151 V HA -0.234 3.929 4.120 0.072 0.000 0.246 151 V C 2.771 178.825 176.094 -0.065 0.000 1.047 151 V CA 1.756 64.010 62.300 -0.077 0.000 1.035 151 V CB -0.844 30.932 31.823 -0.079 0.000 0.658 151 V HN 0.468 nan 8.190 nan 0.000 0.452 152 A N -0.471 122.313 122.820 -0.061 0.000 2.067 152 A HA -0.154 4.209 4.320 0.072 0.000 0.219 152 A C 2.120 179.675 177.584 -0.048 0.000 1.158 152 A CA 1.332 53.339 52.037 -0.049 0.000 0.661 152 A CB -0.326 18.649 19.000 -0.042 0.000 0.801 152 A HN 0.551 nan 8.150 nan 0.000 0.452 153 K N -1.201 119.168 120.400 -0.051 0.000 2.417 153 K HA 0.231 4.594 4.320 0.072 0.000 0.196 153 K C 0.956 177.525 176.600 -0.052 0.000 1.023 153 K CA 0.411 56.670 56.287 -0.047 0.000 1.122 153 K CB -0.009 32.465 32.500 -0.043 0.000 0.850 153 K HN 0.588 nan 8.250 nan 0.000 0.521 154 G N 1.473 110.235 108.800 -0.064 0.000 2.153 154 G HA2 -0.271 3.732 3.960 0.072 0.000 0.252 154 G HA3 -0.271 3.732 3.960 0.072 0.000 0.252 154 G C 0.619 175.482 174.900 -0.062 0.000 0.994 154 G CA 0.154 45.205 45.100 -0.081 0.000 0.698 154 G HN 0.294 nan 8.290 nan 0.000 0.521 155 L N -1.189 120.003 121.223 -0.052 0.000 2.416 155 L HA 0.328 4.711 4.340 0.072 0.000 0.216 155 L C 0.616 177.461 176.870 -0.041 0.000 1.098 155 L CA 0.560 55.374 54.840 -0.043 0.000 0.840 155 L CB 0.357 42.366 42.059 -0.083 0.000 0.981 155 L HN 0.154 nan 8.230 nan 0.000 0.462 156 V N -0.859 119.023 119.914 -0.053 0.000 2.777 156 V HA 0.249 4.412 4.120 0.072 0.000 0.306 156 V C 0.396 176.463 176.094 -0.045 0.000 1.112 156 V CA -0.735 61.536 62.300 -0.047 0.000 0.917 156 V CB 2.244 34.026 31.823 -0.068 0.000 1.018 156 V HN 0.064 nan 8.190 nan 0.000 0.426 157 R N 2.139 122.618 120.500 -0.035 0.000 2.062 157 R HA 0.413 4.796 4.340 0.072 0.000 0.226 157 R C 0.644 176.922 176.300 -0.036 0.000 1.125 157 R CA 1.369 57.433 56.100 -0.060 0.000 0.966 157 R CB 0.222 30.477 30.300 -0.076 0.000 0.861 157 R HN 0.790 nan 8.270 nan 0.000 0.433 158 A N 0.558 123.363 122.820 -0.025 0.000 2.498 158 A HA 0.647 5.010 4.320 0.072 0.000 0.298 158 A C -1.117 176.483 177.584 0.027 0.000 1.075 158 A CA -0.708 51.335 52.037 0.010 0.000 0.714 158 A CB 1.429 20.443 19.000 0.023 0.000 1.299 158 A HN 0.055 nan 8.150 nan 0.000 0.407 159 L N 0.839 122.091 121.223 0.048 0.000 2.319 159 L HA 0.890 5.273 4.340 0.072 0.000 0.267 159 L C 0.673 177.666 176.870 0.206 0.000 1.011 159 L CA -0.499 54.367 54.840 0.042 0.000 0.818 159 L CB 2.344 44.267 42.059 -0.226 0.000 1.316 159 L HN 0.981 nan 8.230 nan 0.000 0.432 160 G N 0.907 109.830 108.800 0.205 0.000 2.682 160 G HA2 0.687 4.690 3.960 0.072 0.000 0.303 160 G HA3 0.687 4.690 3.960 0.072 0.000 0.303 160 G C -1.927 172.988 174.900 0.024 0.000 1.341 160 G CA -0.664 44.529 45.100 0.155 0.000 0.784 160 G HN 0.342 nan 8.290 nan 0.000 0.497 161 L N 0.560 121.682 121.223 -0.168 0.000 2.381 161 L HA 0.724 5.107 4.340 0.072 0.000 0.268 161 L C -0.069 176.683 176.870 -0.197 0.000 0.997 161 L CA -0.919 53.672 54.840 -0.414 0.000 0.818 161 L CB 2.289 43.815 42.059 -0.888 0.000 1.310 161 L HN 0.551 nan 8.230 nan 0.000 0.416 162 S N 2.348 117.977 115.700 -0.118 0.000 2.473 162 S HA 0.417 4.930 4.470 0.072 0.000 0.307 162 S C 0.044 174.633 174.600 -0.017 0.000 1.094 162 S CA -0.486 57.677 58.200 -0.061 0.000 1.070 162 S CB 0.693 63.785 63.200 -0.181 0.000 1.019 162 S HN 0.770 nan 8.310 nan 0.000 0.480 163 N N 1.722 120.409 118.700 -0.022 0.000 2.740 163 N HA -0.165 4.618 4.740 0.072 0.000 0.248 163 N C -1.127 174.374 175.510 -0.015 0.000 1.062 163 N CA 0.928 53.925 53.050 -0.088 0.000 0.704 163 N CB -1.722 36.290 38.487 -0.791 0.000 0.968 163 N HN 0.629 nan 8.380 nan 0.000 0.547 164 F N 0.632 120.485 119.950 -0.162 0.000 2.425 164 F HA 0.323 4.901 4.527 0.085 0.000 0.331 164 F C 1.440 177.176 175.800 -0.107 0.000 1.085 164 F CA -0.716 57.170 58.000 -0.191 0.000 1.028 164 F CB 1.231 40.084 39.000 -0.245 0.000 1.177 164 F HN 0.005 nan 8.300 nan 0.000 0.487 165 S N 0.456 116.144 115.700 -0.020 0.000 2.681 165 S HA 0.157 4.670 4.470 0.072 0.000 0.270 165 S C 1.185 175.745 174.600 -0.066 0.000 1.209 165 S CA -0.100 58.085 58.200 -0.026 0.000 0.988 165 S CB 1.360 64.514 63.200 -0.077 0.000 1.006 165 S HN 0.759 nan 8.310 nan 0.000 0.558 166 S N 1.234 116.818 115.700 -0.194 0.000 2.370 166 S HA -0.187 4.326 4.470 0.072 0.000 0.226 166 S C 1.813 176.257 174.600 -0.260 0.000 1.033 166 S CA 0.960 58.891 58.200 -0.448 0.000 1.011 166 S CB -0.680 61.976 63.200 -0.907 0.000 0.852 166 S HN 0.772 nan 8.310 nan 0.000 0.457 167 R N 1.144 121.529 120.500 -0.193 0.000 2.092 167 R HA 0.015 4.397 4.340 0.072 0.000 0.231 167 R C 2.864 179.174 176.300 0.016 0.000 1.119 167 R CA 1.701 57.761 56.100 -0.068 0.000 0.970 167 R CB -0.326 29.935 30.300 -0.065 0.000 0.864 167 R HN 0.624 nan 8.270 nan 0.000 0.440 168 Q N 0.258 120.045 119.800 -0.022 0.000 2.123 168 Q HA -0.086 4.297 4.340 0.072 0.000 0.199 168 Q C 2.139 178.182 176.000 0.071 0.000 0.966 168 Q CA 1.106 56.880 55.803 -0.048 0.000 0.845 168 Q CB -0.051 28.459 28.738 -0.380 0.000 0.907 168 Q HN 0.344 nan 8.270 nan 0.000 0.439 169 I N 1.241 121.862 120.570 0.085 0.000 2.127 169 I HA -0.307 3.906 4.170 0.072 0.000 0.241 169 I C 1.629 177.756 176.117 0.017 0.000 1.075 169 I CA 1.284 62.594 61.300 0.015 0.000 1.334 169 I CB -0.237 37.806 38.000 0.073 0.000 1.040 169 I HN 0.139 nan 8.210 nan 0.000 0.405 170 D N 0.396 120.855 120.400 0.098 0.000 2.144 170 D HA -0.208 4.475 4.640 0.072 0.000 0.199 170 D C 1.780 178.120 176.300 0.066 0.000 0.984 170 D CA 1.254 55.308 54.000 0.091 0.000 0.834 170 D CB -0.386 40.493 40.800 0.132 0.000 0.955 170 D HN 0.280 nan 8.370 nan 0.000 0.465 171 D N -0.209 120.261 120.400 0.117 0.000 2.097 171 D HA -0.119 4.564 4.640 0.072 0.000 0.195 171 D C 2.055 178.448 176.300 0.156 0.000 0.989 171 D CA 0.587 54.699 54.000 0.186 0.000 0.827 171 D CB -0.018 41.000 40.800 0.364 0.000 0.966 171 D HN -0.029 nan 8.370 nan 0.000 0.456 172 V N 0.468 120.436 119.914 0.090 0.000 2.343 172 V HA -0.223 3.940 4.120 0.072 0.000 0.247 172 V C 2.639 178.592 176.094 -0.234 0.000 1.051 172 V CA 1.234 63.440 62.300 -0.156 0.000 1.036 172 V CB -0.461 31.031 31.823 -0.552 0.000 0.654 172 V HN 0.298 nan 8.190 nan 0.000 0.451 173 L N 0.841 121.962 121.223 -0.169 0.000 2.131 173 L HA -0.149 4.234 4.340 0.072 0.000 0.210 173 L C 2.639 179.479 176.870 -0.050 0.000 1.092 173 L CA 1.678 56.445 54.840 -0.122 0.000 0.759 173 L CB -0.685 41.323 42.059 -0.086 0.000 0.903 173 L HN 0.564 nan 8.230 nan 0.000 0.435 174 S N -0.455 115.236 115.700 -0.015 0.000 2.469 174 S HA -0.096 4.417 4.470 0.072 0.000 0.238 174 S C 1.448 176.059 174.600 0.018 0.000 0.998 174 S CA 1.025 59.229 58.200 0.007 0.000 0.957 174 S CB -0.335 62.880 63.200 0.023 0.000 0.764 174 S HN 0.373 nan 8.310 nan 0.000 0.514 175 V N -3.053 116.876 119.914 0.024 0.000 3.432 175 V HA 0.709 4.872 4.120 0.072 0.000 0.298 175 V C 0.566 176.726 176.094 0.110 0.000 1.464 175 V CA -0.344 61.994 62.300 0.063 0.000 1.046 175 V CB -0.547 31.329 31.823 0.088 0.000 0.887 175 V HN 0.521 nan 8.190 nan 0.000 0.441 176 A N 0.833 123.697 122.820 0.074 0.000 2.396 176 A HA 0.618 4.981 4.320 0.072 0.000 0.279 176 A C 1.241 178.926 177.584 0.168 0.000 1.165 176 A CA 0.606 52.759 52.037 0.193 0.000 0.824 176 A CB 0.547 19.590 19.000 0.072 0.000 1.100 176 A HN 0.435 nan 8.150 nan 0.000 0.516 177 S N 1.417 117.235 115.700 0.196 0.000 2.406 177 S HA 0.023 4.536 4.470 0.072 0.000 0.224 177 S C 0.633 175.304 174.600 0.117 0.000 1.030 177 S CA 0.582 58.851 58.200 0.115 0.000 0.958 177 S CB 0.070 63.317 63.200 0.080 0.000 0.811 177 S HN 0.546 nan 8.310 nan 0.000 0.489 178 V N 3.301 123.325 119.914 0.184 0.000 2.347 178 V HA 0.341 4.504 4.120 0.072 0.000 0.280 178 V C 0.125 176.427 176.094 0.348 0.000 1.021 178 V CA -0.694 61.717 62.300 0.185 0.000 0.847 178 V CB 1.061 32.938 31.823 0.091 0.000 0.990 178 V HN 0.221 nan 8.190 nan 0.000 0.444 179 R N 6.052 126.694 120.500 0.236 0.000 2.491 179 R HA 0.276 4.659 4.340 0.072 0.000 0.283 179 R C -2.297 174.250 176.300 0.413 0.000 1.072 179 R CA -1.460 54.765 56.100 0.207 0.000 1.048 179 R CB 0.722 30.966 30.300 -0.093 0.000 0.983 179 R HN 0.474 nan 8.270 nan 0.000 0.450 180 P HA -0.060 nan 4.420 nan 0.000 0.266 180 P C -0.558 176.929 177.300 0.312 0.000 1.195 180 P CA 0.334 63.611 63.100 0.295 0.000 0.768 180 P CB 1.114 32.749 31.700 -0.109 0.000 0.838 181 A N 3.231 126.144 122.820 0.154 0.000 2.085 181 A HA 0.285 4.648 4.320 0.072 0.000 0.208 181 A C 0.613 178.163 177.584 -0.057 0.000 1.191 181 A CA 0.725 52.689 52.037 -0.122 0.000 0.799 181 A CB 0.280 19.084 19.000 -0.326 0.000 0.877 181 A HN 0.411 nan 8.150 nan 0.000 0.473 182 V N 0.212 120.126 119.914 -0.001 0.000 2.841 182 V HA 0.469 4.632 4.120 0.072 0.000 0.310 182 V C -1.336 174.749 176.094 -0.016 0.000 1.090 182 V CA -0.620 61.676 62.300 -0.007 0.000 0.930 182 V CB 1.870 33.701 31.823 0.013 0.000 1.014 182 V HN 0.365 nan 8.190 nan 0.000 0.425 183 L N 3.508 124.720 121.223 -0.018 0.000 2.296 183 L HA 0.608 4.991 4.340 0.072 0.000 0.286 183 L C -0.268 176.605 176.870 0.005 0.000 1.023 183 L CA 0.257 55.082 54.840 -0.024 0.000 0.812 183 L CB 1.557 43.608 42.059 -0.014 0.000 1.223 183 L HN 0.818 nan 8.230 nan 0.000 0.421 184 Q N 4.722 124.535 119.800 0.022 0.000 2.347 184 Q HA 0.687 5.070 4.340 0.072 0.000 0.262 184 Q C -1.441 174.620 176.000 0.102 0.000 0.980 184 Q CA -0.676 55.177 55.803 0.083 0.000 0.867 184 Q CB 1.362 30.174 28.738 0.123 0.000 1.242 184 Q HN 0.680 nan 8.270 nan 0.000 0.453 185 V N 0.120 120.013 119.914 -0.036 0.000 3.130 185 V HA 0.514 4.677 4.120 0.072 0.000 0.310 185 V C -0.518 175.064 176.094 -0.853 0.000 1.158 185 V CA -1.273 60.841 62.300 -0.309 0.000 1.029 185 V CB 1.716 33.438 31.823 -0.169 0.000 1.057 185 V HN 0.840 nan 8.190 nan 0.000 0.436 186 E N 0.151 119.534 120.200 -1.362 0.000 2.415 186 E HA 0.359 4.752 4.350 0.072 0.000 0.263 186 E C -0.970 175.348 176.600 -0.470 0.000 0.995 186 E CA 0.099 55.912 56.400 -0.978 0.000 0.915 186 E CB 0.684 30.056 29.700 -0.546 0.000 0.951 186 E HN 0.948 nan 8.360 nan 0.000 0.449 187 C N 6.660 125.789 119.300 -0.284 0.000 3.046 187 C HA 0.530 5.033 4.460 0.072 0.000 0.388 187 C C -1.553 173.414 174.990 -0.038 0.000 1.041 187 C CA -0.299 58.571 59.018 -0.245 0.000 1.241 187 C CB 0.687 28.351 27.740 -0.126 0.000 1.638 187 C HN 1.015 nan 8.230 nan 0.000 0.539 188 H N 2.010 121.198 119.070 0.196 0.000 2.894 188 H HA 0.274 4.874 4.556 0.072 0.000 0.282 188 H C -2.905 172.471 175.328 0.080 0.000 1.448 188 H CA -0.960 55.217 56.048 0.213 0.000 1.158 188 H CB 0.391 30.218 29.762 0.109 0.000 1.818 188 H HN 0.127 nan 8.280 nan 0.000 0.493 189 P HA -0.129 nan 4.420 nan 0.000 0.221 189 P C 0.864 178.167 177.300 0.005 0.000 1.145 189 P CA 1.408 64.202 63.100 -0.509 0.000 0.795 189 P CB -0.104 31.123 31.700 -0.787 0.000 0.775 190 Y N -1.670 118.758 120.300 0.212 0.000 2.457 190 Y HA 0.187 4.780 4.550 0.071 0.000 0.292 190 Y C 1.263 177.163 175.900 0.000 0.000 1.125 190 Y CA -0.088 58.088 58.100 0.127 0.000 1.254 190 Y CB -0.480 38.058 38.460 0.130 0.000 1.012 190 Y HN -0.100 nan 8.280 nan 0.000 0.555 191 L N -0.359 120.866 121.223 0.002 0.000 2.480 191 L HA 0.581 4.964 4.340 0.072 0.000 0.253 191 L C 0.775 177.554 176.870 -0.152 0.000 1.324 191 L CA -0.361 54.364 54.840 -0.191 0.000 0.916 191 L CB 0.486 42.303 42.059 -0.404 0.000 1.160 191 L HN -0.040 nan 8.230 nan 0.000 0.503 192 A N 1.395 124.230 122.820 0.026 0.000 2.121 192 A HA -0.027 4.336 4.320 0.072 0.000 0.218 192 A C 1.083 178.692 177.584 0.042 0.000 1.154 192 A CA 0.693 52.838 52.037 0.180 0.000 0.679 192 A CB -0.282 18.885 19.000 0.277 0.000 0.795 192 A HN 0.749 nan 8.150 nan 0.000 0.458 193 Q N -0.761 119.014 119.800 -0.041 0.000 2.457 193 Q HA -0.238 4.145 4.340 0.072 0.000 0.283 193 Q C 0.256 176.205 176.000 -0.086 0.000 1.234 193 Q CA 0.858 56.616 55.803 -0.075 0.000 0.877 193 Q CB -2.097 26.586 28.738 -0.092 0.000 1.250 193 Q HN 0.791 nan 8.270 nan 0.000 0.481 194 N N 0.780 119.433 118.700 -0.079 0.000 2.166 194 N HA -0.137 4.646 4.740 0.072 0.000 0.186 194 N C 1.391 176.804 175.510 -0.162 0.000 1.019 194 N CA 1.623 54.618 53.050 -0.093 0.000 0.856 194 N CB 0.155 38.610 38.487 -0.054 0.000 0.993 194 N HN 0.414 nan 8.380 nan 0.000 0.426 195 E N 0.648 120.680 120.200 -0.279 0.000 2.072 195 E HA -0.038 4.355 4.350 0.072 0.000 0.190 195 E C 1.861 178.165 176.600 -0.493 0.000 0.982 195 E CA 0.219 56.287 56.400 -0.553 0.000 0.803 195 E CB -0.363 28.714 29.700 -1.037 0.000 0.755 195 E HN 0.113 nan 8.360 nan 0.000 0.453 196 L N 0.582 121.631 121.223 -0.290 0.000 2.093 196 L HA -0.060 4.323 4.340 0.072 0.000 0.208 196 L C 1.880 178.769 176.870 0.031 0.000 1.085 196 L CA 1.418 56.260 54.840 0.004 0.000 0.755 196 L CB -0.308 41.790 42.059 0.066 0.000 0.904 196 L HN 0.151 nan 8.230 nan 0.000 0.435 197 I N -0.636 119.911 120.570 -0.039 0.000 2.142 197 I HA -0.329 3.884 4.170 0.072 0.000 0.240 197 I C 2.588 178.694 176.117 -0.019 0.000 1.078 197 I CA 1.300 62.579 61.300 -0.036 0.000 1.343 197 I CB -0.674 37.279 38.000 -0.077 0.000 1.046 197 I HN 0.326 nan 8.210 nan 0.000 0.405 198 A N 0.007 122.803 122.820 -0.039 0.000 1.908 198 A HA -0.336 4.027 4.320 0.072 0.000 0.218 198 A C 2.170 179.768 177.584 0.022 0.000 1.181 198 A CA 2.317 54.338 52.037 -0.026 0.000 0.627 198 A CB -1.131 17.838 19.000 -0.052 0.000 0.818 198 A HN 0.561 nan 8.150 nan 0.000 0.445 199 H N -0.958 118.102 119.070 -0.017 0.000 2.319 199 H HA -0.176 4.423 4.556 0.071 0.000 0.299 199 H C 2.087 177.431 175.328 0.027 0.000 1.092 199 H CA 2.351 58.430 56.048 0.052 0.000 1.302 199 H CB -0.457 29.405 29.762 0.167 0.000 1.373 199 H HN 0.462 nan 8.280 nan 0.000 0.497 200 C N 0.444 119.808 119.300 0.107 0.000 2.429 200 C HA -0.123 4.380 4.460 0.072 0.000 0.277 200 C C 2.670 177.648 174.990 -0.020 0.000 1.262 200 C CA 1.103 60.144 59.018 0.038 0.000 1.733 200 C CB -0.832 26.936 27.740 0.047 0.000 2.010 200 C HN 0.690 nan 8.230 nan 0.000 0.483 201 Q N 0.727 120.512 119.800 -0.024 0.000 2.061 201 Q HA -0.204 4.179 4.340 0.072 0.000 0.204 201 Q C 2.490 178.462 176.000 -0.048 0.000 0.984 201 Q CA 1.953 57.736 55.803 -0.034 0.000 0.846 201 Q CB -0.374 28.341 28.738 -0.037 0.000 0.902 201 Q HN 0.750 nan 8.270 nan 0.000 0.421 202 A N 0.818 123.593 122.820 -0.074 0.000 1.978 202 A HA -0.185 4.178 4.320 0.072 0.000 0.220 202 A C 1.790 179.309 177.584 -0.108 0.000 1.170 202 A CA 1.459 53.438 52.037 -0.096 0.000 0.636 202 A CB -0.217 18.707 19.000 -0.128 0.000 0.810 202 A HN 0.193 nan 8.150 nan 0.000 0.448 203 R N -2.092 118.334 120.500 -0.123 0.000 2.362 203 R HA 0.299 4.681 4.340 0.072 0.000 0.227 203 R C 1.089 177.363 176.300 -0.043 0.000 0.905 203 R CA 0.602 56.641 56.100 -0.103 0.000 1.067 203 R CB 0.302 30.518 30.300 -0.140 0.000 1.078 203 R HN 0.650 nan 8.270 nan 0.000 0.516 204 G N 0.696 109.490 108.800 -0.010 0.000 2.141 204 G HA2 -0.242 3.761 3.960 0.072 0.000 0.242 204 G HA3 -0.242 3.761 3.960 0.072 0.000 0.242 204 G C -0.327 174.656 174.900 0.139 0.000 0.982 204 G CA -0.372 44.765 45.100 0.062 0.000 0.662 204 G HN 0.067 nan 8.290 nan 0.000 0.527 205 L N 1.489 122.752 121.223 0.066 0.000 2.292 205 L HA 0.563 4.946 4.340 0.072 0.000 0.284 205 L C 0.520 177.395 176.870 0.008 0.000 1.065 205 L CA -0.619 54.249 54.840 0.048 0.000 0.806 205 L CB 1.180 43.253 42.059 0.024 0.000 1.175 205 L HN 0.059 nan 8.230 nan 0.000 0.431 206 E N 1.980 122.171 120.200 -0.016 0.000 2.349 206 E HA 0.364 4.756 4.350 0.072 0.000 0.265 206 E C -0.766 175.817 176.600 -0.028 0.000 1.064 206 E CA -0.391 55.988 56.400 -0.035 0.000 0.886 206 E CB 1.810 31.472 29.700 -0.062 0.000 1.036 206 E HN 0.183 nan 8.360 nan 0.000 0.413 207 V N 1.995 121.889 119.914 -0.033 0.000 2.459 207 V HA 0.265 4.428 4.120 0.072 0.000 0.295 207 V C 0.041 176.126 176.094 -0.015 0.000 1.029 207 V CA -0.580 61.705 62.300 -0.025 0.000 0.874 207 V CB 1.881 33.682 31.823 -0.037 0.000 0.985 207 V HN 0.571 nan 8.190 nan 0.000 0.438 208 T N 4.247 118.808 114.554 0.013 0.000 2.771 208 T HA 0.578 4.971 4.350 0.072 0.000 0.281 208 T C 0.190 174.919 174.700 0.049 0.000 0.982 208 T CA -0.227 61.903 62.100 0.050 0.000 0.978 208 T CB 1.406 70.337 68.868 0.104 0.000 0.930 208 T HN 0.876 nan 8.240 nan 0.000 0.447 209 A N 4.080 126.929 122.820 0.048 0.000 2.350 209 A HA 0.550 4.913 4.320 0.072 0.000 0.293 209 A C -0.159 177.514 177.584 0.147 0.000 1.231 209 A CA -0.620 51.442 52.037 0.042 0.000 0.883 209 A CB -0.515 18.516 19.000 0.052 0.000 1.133 209 A HN 0.815 nan 8.150 nan 0.000 0.533 210 Y N 1.143 121.512 120.300 0.115 0.000 2.374 210 Y HA 0.519 5.111 4.550 0.069 0.000 0.322 210 Y C 0.631 176.660 175.900 0.216 0.000 1.275 210 Y CA -1.230 56.963 58.100 0.154 0.000 1.307 210 Y CB 0.340 38.885 38.460 0.141 0.000 1.282 210 Y HN 0.747 nan 8.280 nan 0.000 0.509 211 S N 1.470 117.516 115.700 0.576 0.000 3.559 211 S HA -0.133 4.380 4.470 0.072 0.000 0.369 211 S C -1.722 173.100 174.600 0.370 0.000 0.987 211 S CA 0.675 59.157 58.200 0.470 0.000 1.187 211 S CB -1.342 62.222 63.200 0.607 0.000 0.914 211 S HN 0.859 nan 8.310 nan 0.000 0.480 212 P HA 0.003 nan 4.420 nan 0.000 0.226 212 P C 0.840 178.251 177.300 0.186 0.000 1.153 212 P CA 0.763 64.013 63.100 0.249 0.000 0.777 212 P CB 0.002 31.814 31.700 0.187 0.000 0.794 213 L N -1.661 119.636 121.223 0.124 0.000 2.700 213 L HA 0.386 4.769 4.340 0.072 0.000 0.234 213 L C 1.351 178.179 176.870 -0.070 0.000 1.156 213 L CA 0.397 55.253 54.840 0.028 0.000 0.946 213 L CB -0.685 41.390 42.059 0.027 0.000 1.216 213 L HN 0.051 nan 8.230 nan 0.000 0.493 214 G N -0.172 108.585 108.800 -0.072 0.000 2.143 214 G HA2 -0.345 3.658 3.960 0.072 0.000 0.248 214 G HA3 -0.345 3.658 3.960 0.072 0.000 0.248 214 G C 0.584 175.300 174.900 -0.307 0.000 0.991 214 G CA 0.386 45.318 45.100 -0.281 0.000 0.689 214 G HN 0.316 nan 8.290 nan 0.000 0.522 215 S N -1.015 114.656 115.700 -0.048 0.000 3.491 215 S HA -0.252 4.261 4.470 0.072 0.000 0.371 215 S C 2.045 176.566 174.600 -0.131 0.000 0.980 215 S CA 1.555 59.755 58.200 0.000 0.000 1.204 215 S CB -1.412 61.910 63.200 0.205 0.000 0.915 215 S HN 2.399 nan 8.310 nan 0.000 0.482 216 S N -0.413 115.185 115.700 -0.170 0.000 2.469 216 S HA -0.097 4.416 4.470 0.072 0.000 0.238 216 S C 0.891 175.404 174.600 -0.145 0.000 0.998 216 S CA 1.155 59.239 58.200 -0.194 0.000 0.957 216 S CB -0.104 62.999 63.200 -0.162 0.000 0.764 216 S HN 0.682 nan 8.310 nan 0.000 0.514 217 D N 1.693 122.013 120.400 -0.134 0.000 2.559 217 D HA 0.146 4.829 4.640 0.072 0.000 0.234 217 D C 0.460 176.668 176.300 -0.153 0.000 1.226 217 D CA -0.597 53.321 54.000 -0.137 0.000 0.830 217 D CB 0.195 40.910 40.800 -0.142 0.000 1.028 217 D HN 0.537 nan 8.370 nan 0.000 0.492 218 R N -0.244 120.189 120.500 -0.111 0.000 2.643 218 R HA 0.487 4.870 4.340 0.072 0.000 0.270 218 R C 0.012 176.313 176.300 0.002 0.000 1.061 218 R CA -0.533 55.535 56.100 -0.053 0.000 1.107 218 R CB 0.631 30.993 30.300 0.104 0.000 0.999 218 R HN -0.058 nan 8.270 nan 0.000 0.460 219 A N 2.542 125.398 122.820 0.059 0.000 2.407 219 A HA 0.151 4.514 4.320 0.072 0.000 0.248 219 A C -0.652 177.091 177.584 0.264 0.000 1.082 219 A CA -0.334 51.760 52.037 0.096 0.000 0.785 219 A CB -0.548 18.571 19.000 0.199 0.000 1.020 219 A HN 0.865 nan 8.150 nan 0.000 0.489 220 W N 0.256 121.578 121.300 0.036 0.000 5.820 220 W HA -0.179 4.523 4.660 0.071 0.000 0.415 220 W C 0.525 177.085 176.519 0.070 0.000 1.627 220 W CA 0.729 58.104 57.345 0.050 0.000 0.991 220 W CB -1.193 28.304 29.460 0.062 0.000 2.842 220 W HN 0.757 nan 8.180 nan 0.000 1.416 221 R N 1.082 121.688 120.500 0.177 0.000 2.539 221 R HA 0.177 4.560 4.340 0.072 0.000 0.275 221 R C 0.400 176.792 176.300 0.153 0.000 1.077 221 R CA -0.843 55.349 56.100 0.153 0.000 1.097 221 R CB 0.498 30.835 30.300 0.062 0.000 1.018 221 R HN -0.076 nan 8.270 nan 0.000 0.483 222 D N 3.749 124.249 120.400 0.167 0.000 2.339 222 D HA 0.044 4.727 4.640 0.072 0.000 0.256 222 D C -1.328 175.033 176.300 0.102 0.000 1.214 222 D CA -2.109 51.974 54.000 0.139 0.000 0.877 222 D CB 1.184 42.072 40.800 0.147 0.000 1.111 222 D HN 0.265 nan 8.370 nan 0.000 0.478 223 P HA -0.122 nan 4.420 nan 0.000 0.221 223 P C 0.745 178.075 177.300 0.050 0.000 1.145 223 P CA 0.782 63.910 63.100 0.048 0.000 0.795 223 P CB 0.469 32.190 31.700 0.035 0.000 0.775 224 N N -0.145 118.590 118.700 0.058 0.000 2.376 224 N HA -0.019 4.764 4.740 0.072 0.000 0.177 224 N C 0.576 176.121 175.510 0.059 0.000 1.024 224 N CA 0.339 53.419 53.050 0.050 0.000 0.893 224 N CB 0.143 38.656 38.487 0.045 0.000 0.980 224 N HN 0.366 nan 8.380 nan 0.000 0.439 225 E N 2.157 122.412 120.200 0.091 0.000 2.392 225 E HA 0.101 4.494 4.350 0.072 0.000 0.264 225 E C -2.109 174.573 176.600 0.137 0.000 1.024 225 E CA -1.471 55.005 56.400 0.127 0.000 0.903 225 E CB 0.604 30.436 29.700 0.221 0.000 0.963 225 E HN 0.176 nan 8.360 nan 0.000 0.432 226 P HA 0.007 nan 4.420 nan 0.000 0.272 226 P C -0.704 176.748 177.300 0.253 0.000 1.230 226 P CA -0.167 63.032 63.100 0.165 0.000 0.788 226 P CB 0.661 32.436 31.700 0.125 0.000 0.949 227 V N 3.951 123.961 119.914 0.160 0.000 2.348 227 V HA 0.002 4.165 4.120 0.072 0.000 0.270 227 V C 1.821 177.966 176.094 0.085 0.000 1.037 227 V CA -0.289 62.048 62.300 0.062 0.000 0.872 227 V CB 0.609 32.424 31.823 -0.012 0.000 1.002 227 V HN 0.513 nan 8.190 nan 0.000 0.464 228 L N 5.439 126.672 121.223 0.016 0.000 2.081 228 L HA -0.152 4.231 4.340 0.072 0.000 0.212 228 L C 1.874 178.633 176.870 -0.186 0.000 1.080 228 L CA 2.072 56.766 54.840 -0.244 0.000 0.754 228 L CB -0.324 41.457 42.059 -0.464 0.000 0.893 228 L HN 0.635 nan 8.230 nan 0.000 0.433 229 L N -0.898 120.248 121.223 -0.128 0.000 2.275 229 L HA -0.143 4.240 4.340 0.072 0.000 0.215 229 L C 1.900 178.739 176.870 -0.052 0.000 1.119 229 L CA 0.936 55.724 54.840 -0.087 0.000 0.790 229 L CB -0.352 41.662 42.059 -0.074 0.000 0.919 229 L HN 0.368 nan 8.230 nan 0.000 0.443 230 E N -0.609 119.572 120.200 -0.032 0.000 2.479 230 E HA -0.044 4.349 4.350 0.072 0.000 0.193 230 E C 0.276 176.881 176.600 0.009 0.000 1.049 230 E CA -0.239 56.157 56.400 -0.008 0.000 0.870 230 E CB 0.248 29.950 29.700 0.004 0.000 0.944 230 E HN 0.166 nan 8.360 nan 0.000 0.492 231 E N 1.979 122.181 120.200 0.003 0.000 2.415 231 E HA -0.029 4.364 4.350 0.072 0.000 0.260 231 E C -1.861 174.737 176.600 -0.003 0.000 1.016 231 E CA -1.746 54.669 56.400 0.025 0.000 0.924 231 E CB 0.812 30.506 29.700 -0.009 0.000 0.961 231 E HN -0.151 nan 8.360 nan 0.000 0.459 232 P HA -0.224 nan 4.420 nan 0.000 0.216 232 P C 1.097 178.386 177.300 -0.019 0.000 1.153 232 P CA 1.030 64.128 63.100 -0.003 0.000 0.858 232 P CB 0.138 31.840 31.700 0.003 0.000 0.789 233 V N -0.614 119.282 119.914 -0.030 0.000 2.343 233 V HA -0.206 3.957 4.120 0.072 0.000 0.247 233 V C 2.493 178.539 176.094 -0.080 0.000 1.051 233 V CA 1.765 64.031 62.300 -0.058 0.000 1.036 233 V CB -1.254 30.523 31.823 -0.077 0.000 0.654 233 V HN -0.029 nan 8.190 nan 0.000 0.451 234 V N -0.496 119.365 119.914 -0.089 0.000 2.261 234 V HA -0.334 3.829 4.120 0.072 0.000 0.246 234 V C 2.454 178.527 176.094 -0.035 0.000 1.047 234 V CA 2.170 64.418 62.300 -0.086 0.000 1.015 234 V CB -0.771 30.991 31.823 -0.102 0.000 0.642 234 V HN 0.551 nan 8.190 nan 0.000 0.446 235 Q N -0.405 119.380 119.800 -0.025 0.000 2.124 235 Q HA -0.184 4.199 4.340 0.072 0.000 0.202 235 Q C 2.399 178.400 176.000 0.001 0.000 0.977 235 Q CA 1.740 57.538 55.803 -0.008 0.000 0.850 235 Q CB -0.393 28.339 28.738 -0.009 0.000 0.901 235 Q HN 0.698 nan 8.270 nan 0.000 0.429 236 A N 0.699 123.516 122.820 -0.005 0.000 1.877 236 A HA -0.164 4.199 4.320 0.072 0.000 0.216 236 A C 2.032 179.634 177.584 0.030 0.000 1.186 236 A CA 1.102 53.141 52.037 0.003 0.000 0.620 236 A CB -0.676 18.319 19.000 -0.008 0.000 0.822 236 A HN 0.299 nan 8.150 nan 0.000 0.443 237 L N -0.740 120.502 121.223 0.033 0.000 2.083 237 L HA -0.183 4.200 4.340 0.072 0.000 0.209 237 L C 3.086 180.083 176.870 0.212 0.000 1.083 237 L CA 0.939 55.855 54.840 0.127 0.000 0.752 237 L CB -0.476 41.575 42.059 -0.014 0.000 0.899 237 L HN 0.448 nan 8.230 nan 0.000 0.433 238 A N -0.588 122.298 122.820 0.109 0.000 1.908 238 A HA -0.222 4.141 4.320 0.072 0.000 0.218 238 A C 2.272 179.895 177.584 0.065 0.000 1.181 238 A CA 1.577 53.666 52.037 0.087 0.000 0.627 238 A CB -0.373 18.652 19.000 0.041 0.000 0.818 238 A HN 0.343 nan 8.150 nan 0.000 0.445 239 E N -0.246 119.980 120.200 0.044 0.000 2.017 239 E HA -0.206 4.187 4.350 0.072 0.000 0.193 239 E C 2.102 178.704 176.600 0.003 0.000 0.997 239 E CA 1.493 57.903 56.400 0.015 0.000 0.804 239 E CB -0.310 29.393 29.700 0.005 0.000 0.757 239 E HN 0.694 nan 8.360 nan 0.000 0.448 240 K N -0.281 120.127 120.400 0.012 0.000 2.074 240 K HA -0.185 4.178 4.320 0.072 0.000 0.209 240 K C 1.782 178.264 176.600 -0.196 0.000 1.048 240 K CA 1.421 57.659 56.287 -0.081 0.000 0.926 240 K CB -0.166 32.290 32.500 -0.073 0.000 0.713 240 K HN 0.117 nan 8.250 nan 0.000 0.444 241 Y N 0.950 121.234 120.300 -0.025 0.000 2.466 241 Y HA 0.113 4.707 4.550 0.072 0.000 0.272 241 Y C -0.006 175.793 175.900 -0.169 0.000 1.169 241 Y CA -0.004 58.035 58.100 -0.102 0.000 1.285 241 Y CB 0.339 38.704 38.460 -0.159 0.000 1.078 241 Y HN 0.163 nan 8.280 nan 0.000 0.523 242 N N 1.347 120.039 118.700 -0.013 0.000 2.738 242 N HA -0.197 4.586 4.740 0.072 0.000 0.249 242 N C -0.757 174.714 175.510 -0.066 0.000 1.047 242 N CA 0.667 53.694 53.050 -0.038 0.000 0.707 242 N CB -0.829 37.631 38.487 -0.045 0.000 0.937 242 N HN 0.282 nan 8.380 nan 0.000 0.545 243 R N -0.440 120.020 120.500 -0.066 0.000 2.905 243 R HA 0.507 4.890 4.340 0.072 0.000 0.260 243 R C 0.440 176.725 176.300 -0.025 0.000 1.086 243 R CA -0.585 55.456 56.100 -0.099 0.000 0.978 243 R CB 0.942 31.082 30.300 -0.268 0.000 1.215 243 R HN 0.235 nan 8.270 nan 0.000 0.480 244 S N 0.127 115.824 115.700 -0.004 0.000 2.601 244 S HA 0.238 4.750 4.470 0.072 0.000 0.271 244 S C -1.807 172.814 174.600 0.035 0.000 1.305 244 S CA -0.913 57.297 58.200 0.016 0.000 1.022 244 S CB 1.349 64.562 63.200 0.021 0.000 0.940 244 S HN 0.237 nan 8.310 nan 0.000 0.525 245 P HA -0.173 nan 4.420 nan 0.000 0.217 245 P C 1.552 178.872 177.300 0.034 0.000 1.151 245 P CA 2.193 65.305 63.100 0.020 0.000 0.849 245 P CB -0.213 31.483 31.700 -0.006 0.000 0.787 246 A N -0.628 122.213 122.820 0.034 0.000 1.902 246 A HA -0.258 4.105 4.320 0.072 0.000 0.217 246 A C 2.233 179.868 177.584 0.085 0.000 1.181 246 A CA 1.594 53.660 52.037 0.047 0.000 0.623 246 A CB -1.274 17.750 19.000 0.040 0.000 0.818 246 A HN 0.208 nan 8.150 nan 0.000 0.443 247 Q N -0.641 119.222 119.800 0.104 0.000 2.170 247 Q HA -0.122 4.261 4.340 0.072 0.000 0.203 247 Q C 1.936 178.101 176.000 0.275 0.000 0.976 247 Q CA 1.149 57.052 55.803 0.167 0.000 0.858 247 Q CB -0.241 28.598 28.738 0.168 0.000 0.907 247 Q HN 0.606 nan 8.270 nan 0.000 0.433 248 I N 0.622 121.353 120.570 0.268 0.000 2.179 248 I HA -0.251 3.962 4.170 0.072 0.000 0.242 248 I C 2.226 178.540 176.117 0.329 0.000 1.088 248 I CA 1.384 62.924 61.300 0.399 0.000 1.357 248 I CB -1.095 37.040 38.000 0.226 0.000 1.051 248 I HN 0.279 nan 8.210 nan 0.000 0.409 249 L N 0.050 121.379 121.223 0.177 0.000 2.012 249 L HA -0.222 4.161 4.340 0.072 0.000 0.210 249 L C 2.636 179.649 176.870 0.237 0.000 1.073 249 L CA 1.332 56.270 54.840 0.163 0.000 0.748 249 L CB -0.624 41.480 42.059 0.074 0.000 0.891 249 L HN 0.196 nan 8.230 nan 0.000 0.431 250 L N -0.775 120.538 121.223 0.149 0.000 2.109 250 L HA -0.161 4.222 4.340 0.072 0.000 0.207 250 L C 2.788 179.641 176.870 -0.028 0.000 1.086 250 L CA 0.699 55.577 54.840 0.064 0.000 0.760 250 L CB -0.444 41.617 42.059 0.004 0.000 0.910 250 L HN 0.196 nan 8.230 nan 0.000 0.437 251 R N 0.047 120.521 120.500 -0.044 0.000 2.073 251 R HA -0.252 4.131 4.340 0.072 0.000 0.234 251 R C 2.059 178.313 176.300 -0.076 0.000 1.134 251 R CA 1.725 57.639 56.100 -0.310 0.000 0.952 251 R CB -1.080 28.809 30.300 -0.685 0.000 0.850 251 R HN 0.398 nan 8.270 nan 0.000 0.433 252 W N 1.367 122.743 121.300 0.127 0.000 2.304 252 W HA -0.279 4.426 4.660 0.074 0.000 0.315 252 W C 1.794 178.328 176.519 0.026 0.000 1.233 252 W CA 2.189 59.637 57.345 0.171 0.000 1.261 252 W CB -0.292 29.258 29.460 0.149 0.000 1.150 252 W HN 0.210 nan 8.180 nan 0.000 0.494 253 Q N -0.137 119.652 119.800 -0.018 0.000 2.016 253 Q HA -0.150 4.233 4.340 0.072 0.000 0.200 253 Q C 2.369 178.233 176.000 -0.227 0.000 0.978 253 Q CA 2.480 58.144 55.803 -0.233 0.000 0.833 253 Q CB -1.504 27.214 28.738 -0.032 0.000 0.895 253 Q HN 0.493 nan 8.270 nan 0.000 0.427 254 V N -1.287 118.516 119.914 -0.185 0.000 2.759 254 V HA -0.211 3.952 4.120 0.072 0.000 0.256 254 V C 2.204 178.191 176.094 -0.179 0.000 1.080 254 V CA 1.938 64.138 62.300 -0.167 0.000 1.101 254 V CB -0.768 30.925 31.823 -0.215 0.000 0.698 254 V HN 0.236 nan 8.190 nan 0.000 0.477 255 Q N 0.855 120.511 119.800 -0.239 0.000 2.119 255 Q HA -0.135 4.248 4.340 0.072 0.000 0.201 255 Q C 2.307 178.189 176.000 -0.197 0.000 0.972 255 Q CA 1.702 57.378 55.803 -0.211 0.000 0.847 255 Q CB -0.067 28.551 28.738 -0.200 0.000 0.903 255 Q HN 0.674 nan 8.270 nan 0.000 0.433 256 R N 0.149 120.480 120.500 -0.281 0.000 2.323 256 R HA 0.031 4.414 4.340 0.072 0.000 0.198 256 R C 0.003 176.186 176.300 -0.195 0.000 0.988 256 R CA 0.356 56.285 56.100 -0.285 0.000 1.041 256 R CB 0.285 30.308 30.300 -0.463 0.000 0.926 256 R HN 0.020 nan 8.270 nan 0.000 0.476 257 K N -0.247 120.062 120.400 -0.153 0.000 3.117 257 K HA -0.127 4.236 4.320 0.072 0.000 0.269 257 K C -0.949 175.590 176.600 -0.102 0.000 1.098 257 K CA 0.509 56.735 56.287 -0.101 0.000 0.785 257 K CB -2.133 30.317 32.500 -0.084 0.000 1.242 257 K HN 0.072 nan 8.250 nan 0.000 0.491 258 V N 1.740 121.579 119.914 -0.126 0.000 2.394 258 V HA 0.331 4.494 4.120 0.072 0.000 0.282 258 V C 1.122 177.185 176.094 -0.052 0.000 1.031 258 V CA -0.775 61.464 62.300 -0.102 0.000 0.881 258 V CB 1.314 33.047 31.823 -0.150 0.000 0.982 258 V HN 0.141 nan 8.190 nan 0.000 0.451 259 I N 4.264 124.823 120.570 -0.019 0.000 2.648 259 I HA 0.153 4.366 4.170 0.072 0.000 0.284 259 I C 0.116 176.263 176.117 0.049 0.000 1.153 259 I CA 0.602 61.919 61.300 0.028 0.000 1.426 259 I CB 0.331 38.356 38.000 0.043 0.000 1.381 259 I HN 0.539 nan 8.210 nan 0.000 0.571 260 C N 6.663 125.999 119.300 0.060 0.000 2.498 260 C HA 0.549 5.052 4.460 0.072 0.000 0.316 260 C C 0.371 175.395 174.990 0.057 0.000 1.209 260 C CA -0.750 58.310 59.018 0.070 0.000 1.518 260 C CB 0.923 28.699 27.740 0.059 0.000 2.147 260 C HN 0.725 nan 8.230 nan 0.000 0.483 261 I N 0.945 121.568 120.570 0.089 0.000 2.934 261 I HA 0.340 4.553 4.170 0.072 0.000 0.312 261 I C -2.521 173.671 176.117 0.125 0.000 1.342 261 I CA -1.638 59.700 61.300 0.064 0.000 0.946 261 I CB 0.215 38.254 38.000 0.064 0.000 2.034 261 I HN 0.315 nan 8.210 nan 0.000 0.604 262 P HA 0.032 nan 4.420 nan 0.000 0.271 262 P C -0.570 176.804 177.300 0.123 0.000 1.216 262 P CA 0.008 63.189 63.100 0.134 0.000 0.771 262 P CB 1.217 32.992 31.700 0.125 0.000 0.864 263 K N 2.260 122.721 120.400 0.102 0.000 2.172 263 K HA 0.458 4.821 4.320 0.072 0.000 0.276 263 K C -0.827 175.790 176.600 0.027 0.000 1.013 263 K CA -0.287 56.038 56.287 0.062 0.000 0.913 263 K CB 0.780 33.312 32.500 0.053 0.000 1.055 263 K HN 0.469 nan 8.250 nan 0.000 0.461 264 S N 2.072 117.775 115.700 0.004 0.000 2.547 264 S HA 0.370 4.883 4.470 0.072 0.000 0.270 264 S C -0.011 174.561 174.600 -0.046 0.000 1.150 264 S CA -0.394 57.793 58.200 -0.021 0.000 0.850 264 S CB 1.223 64.421 63.200 -0.003 0.000 1.118 264 S HN 0.419 nan 8.310 nan 0.000 0.461 265 V N 0.293 120.170 119.914 -0.062 0.000 3.645 265 V HA 0.408 4.571 4.120 0.072 0.000 0.275 265 V C 0.504 176.534 176.094 -0.107 0.000 1.356 265 V CA 0.303 62.558 62.300 -0.076 0.000 1.051 265 V CB -0.017 31.764 31.823 -0.071 0.000 0.828 265 V HN 0.722 nan 8.190 nan 0.000 0.441 266 T N 3.975 118.468 114.554 -0.101 0.000 2.738 266 T HA 0.268 4.661 4.350 0.072 0.000 0.293 266 T C -1.576 173.012 174.700 -0.186 0.000 0.913 266 T CA -0.328 61.697 62.100 -0.126 0.000 1.103 266 T CB 1.180 69.998 68.868 -0.083 0.000 0.880 266 T HN 0.291 nan 8.240 nan 0.000 0.526 267 P HA -0.203 nan 4.420 nan 0.000 0.216 267 P C 1.871 178.994 177.300 -0.296 0.000 1.154 267 P CA 1.163 63.829 63.100 -0.723 0.000 0.865 267 P CB 0.022 31.082 31.700 -1.067 0.000 0.789 268 S N -0.581 115.032 115.700 -0.145 0.000 2.368 268 S HA -0.143 4.370 4.470 0.072 0.000 0.225 268 S C 1.966 176.592 174.600 0.043 0.000 1.030 268 S CA 0.914 59.108 58.200 -0.009 0.000 0.999 268 S CB -0.936 62.253 63.200 -0.017 0.000 0.844 268 S HN 0.107 nan 8.310 nan 0.000 0.459 269 R N 0.862 121.372 120.500 0.017 0.000 2.073 269 R HA 0.217 4.599 4.340 0.072 0.000 0.229 269 R C 2.377 178.741 176.300 0.107 0.000 1.120 269 R CA 1.405 57.534 56.100 0.048 0.000 0.967 269 R CB -0.689 29.620 30.300 0.017 0.000 0.862 269 R HN 0.401 nan 8.270 nan 0.000 0.436 270 I N 0.905 121.536 120.570 0.103 0.000 2.113 270 I HA -0.349 3.864 4.170 0.072 0.000 0.242 270 I C 2.362 178.693 176.117 0.357 0.000 1.064 270 I CA 1.221 62.634 61.300 0.188 0.000 1.320 270 I CB -0.357 37.719 38.000 0.125 0.000 1.028 270 I HN 0.143 nan 8.210 nan 0.000 0.406 271 L N 0.988 122.423 121.223 0.353 0.000 1.989 271 L HA -0.278 4.105 4.340 0.072 0.000 0.211 271 L C 2.725 179.730 176.870 0.225 0.000 1.071 271 L CA 2.237 57.270 54.840 0.322 0.000 0.749 271 L CB -1.011 41.228 42.059 0.300 0.000 0.890 271 L HN 0.445 nan 8.230 nan 0.000 0.431 272 Q N -1.073 118.829 119.800 0.170 0.000 2.170 272 Q HA -0.232 4.151 4.340 0.072 0.000 0.203 272 Q C 1.718 177.793 176.000 0.125 0.000 0.976 272 Q CA 2.140 58.019 55.803 0.126 0.000 0.858 272 Q CB -0.799 27.993 28.738 0.090 0.000 0.907 272 Q HN 0.712 nan 8.270 nan 0.000 0.433 273 N N 0.447 119.239 118.700 0.153 0.000 2.289 273 N HA -0.065 4.718 4.740 0.072 0.000 0.184 273 N C 1.645 177.205 175.510 0.082 0.000 1.016 273 N CA 0.987 54.118 53.050 0.135 0.000 0.872 273 N CB -0.006 38.596 38.487 0.192 0.000 0.973 273 N HN 0.311 nan 8.380 nan 0.000 0.433 274 I N 0.725 121.348 120.570 0.088 0.000 3.603 274 I HA -0.045 4.168 4.170 0.072 0.000 0.297 274 I C 0.065 176.243 176.117 0.102 0.000 1.269 274 I CA 0.289 61.588 61.300 -0.001 0.000 1.361 274 I CB 0.320 38.168 38.000 -0.253 0.000 1.063 274 I HN 0.034 nan 8.210 nan 0.000 0.448 275 Q N 1.037 120.893 119.800 0.093 0.000 3.006 275 Q HA 0.151 4.534 4.340 0.072 0.000 0.260 275 Q C 0.333 176.381 176.000 0.081 0.000 1.356 275 Q CA -0.173 55.702 55.803 0.120 0.000 1.070 275 Q CB 0.526 29.341 28.738 0.128 0.000 1.507 275 Q HN 0.383 nan 8.270 nan 0.000 0.568 276 V N -2.984 116.831 119.914 -0.164 0.000 3.329 276 V HA 0.266 4.429 4.120 0.072 0.000 0.317 276 V C 0.160 175.699 176.094 -0.925 0.000 1.495 276 V CA -0.191 61.809 62.300 -0.499 0.000 1.105 276 V CB -0.498 30.975 31.823 -0.584 0.000 0.985 276 V HN 0.398 nan 8.190 nan 0.000 0.475 277 F N 2.000 121.839 119.950 -0.186 0.000 2.698 277 F HA 0.430 4.999 4.527 0.071 0.000 0.304 277 F C 1.312 177.033 175.800 -0.132 0.000 1.108 277 F CA -0.070 57.811 58.000 -0.198 0.000 1.263 277 F CB 0.741 39.663 39.000 -0.131 0.000 1.013 277 F HN 0.318 nan 8.300 nan 0.000 0.532 278 D N -0.035 120.389 120.400 0.039 0.000 2.503 278 D HA 0.086 4.769 4.640 0.072 0.000 0.218 278 D C 0.017 176.440 176.300 0.205 0.000 1.183 278 D CA 0.121 54.200 54.000 0.132 0.000 0.827 278 D CB -0.145 40.761 40.800 0.177 0.000 1.034 278 D HN 0.217 nan 8.370 nan 0.000 0.510 279 F N -0.422 119.469 119.950 -0.098 0.000 2.643 279 F HA 0.783 5.353 4.527 0.073 0.000 0.314 279 F C -1.133 174.508 175.800 -0.264 0.000 1.096 279 F CA -1.025 56.903 58.000 -0.119 0.000 0.953 279 F CB 1.532 40.477 39.000 -0.090 0.000 1.345 279 F HN -0.304 nan 8.300 nan 0.000 0.468 280 T N 1.805 116.268 114.554 -0.152 0.000 2.916 280 T HA 0.514 4.907 4.350 0.072 0.000 0.298 280 T C -1.034 173.590 174.700 -0.126 0.000 1.031 280 T CA -0.468 61.466 62.100 -0.276 0.000 0.993 280 T CB 1.096 69.917 68.868 -0.078 0.000 1.045 280 T HN 0.514 nan 8.240 nan 0.000 0.454 281 F N 2.286 122.210 119.950 -0.043 0.000 2.399 281 F HA 0.388 4.958 4.527 0.071 0.000 0.342 281 F C 1.669 177.527 175.800 0.097 0.000 1.106 281 F CA -0.954 57.074 58.000 0.047 0.000 1.196 281 F CB 0.870 39.885 39.000 0.026 0.000 1.163 281 F HN 0.601 nan 8.300 nan 0.000 0.547 282 S N 2.424 118.345 115.700 0.368 0.000 2.589 282 S HA 0.116 4.629 4.470 0.072 0.000 0.265 282 S C -1.915 172.793 174.600 0.181 0.000 1.342 282 S CA -1.060 57.274 58.200 0.223 0.000 1.005 282 S CB 0.935 64.251 63.200 0.193 0.000 0.909 282 S HN 0.382 nan 8.310 nan 0.000 0.555 283 P HA -0.094 nan 4.420 nan 0.000 0.216 283 P C 1.214 178.571 177.300 0.094 0.000 1.150 283 P CA 1.349 64.508 63.100 0.099 0.000 0.837 283 P CB 0.001 31.743 31.700 0.070 0.000 0.786 284 E N -0.377 119.875 120.200 0.086 0.000 2.106 284 E HA -0.189 4.204 4.350 0.072 0.000 0.192 284 E C 1.927 178.560 176.600 0.056 0.000 0.984 284 E CA 0.993 57.432 56.400 0.066 0.000 0.806 284 E CB -0.253 29.482 29.700 0.058 0.000 0.750 284 E HN 0.432 nan 8.360 nan 0.000 0.458 285 E N 0.075 120.321 120.200 0.076 0.000 2.072 285 E HA -0.152 4.241 4.350 0.072 0.000 0.191 285 E C 2.072 178.655 176.600 -0.028 0.000 0.985 285 E CA 0.786 57.185 56.400 -0.001 0.000 0.801 285 E CB 0.034 29.747 29.700 0.022 0.000 0.750 285 E HN 0.172 nan 8.360 nan 0.000 0.452 286 M N 0.924 120.589 119.600 0.108 0.000 2.108 286 M HA -0.188 4.335 4.480 0.072 0.000 0.261 286 M C 2.212 178.614 176.300 0.169 0.000 1.066 286 M CA 1.513 56.939 55.300 0.210 0.000 1.107 286 M CB -0.754 31.979 32.600 0.222 0.000 1.356 286 M HN 0.002 nan 8.290 nan 0.000 0.406 287 K N 0.183 120.643 120.400 0.101 0.000 2.057 287 K HA -0.196 4.167 4.320 0.072 0.000 0.207 287 K C 1.978 178.597 176.600 0.031 0.000 1.049 287 K CA 1.410 57.740 56.287 0.073 0.000 0.931 287 K CB 0.010 32.542 32.500 0.054 0.000 0.714 287 K HN 0.423 nan 8.250 nan 0.000 0.440 288 Q N 0.319 120.115 119.800 -0.006 0.000 2.096 288 Q HA -0.171 4.212 4.340 0.072 0.000 0.204 288 Q C 2.174 178.114 176.000 -0.100 0.000 0.982 288 Q CA 1.656 57.430 55.803 -0.049 0.000 0.850 288 Q CB -0.078 28.616 28.738 -0.073 0.000 0.901 288 Q HN 0.325 nan 8.270 nan 0.000 0.422 289 L N 0.306 121.437 121.223 -0.153 0.000 2.131 289 L HA -0.148 4.235 4.340 0.072 0.000 0.206 289 L C 1.649 178.344 176.870 -0.291 0.000 1.087 289 L CA 0.611 55.234 54.840 -0.361 0.000 0.767 289 L CB -0.211 41.458 42.059 -0.650 0.000 0.917 289 L HN 0.142 nan 8.230 nan 0.000 0.441 290 D N 0.496 120.912 120.400 0.028 0.000 2.178 290 D HA -0.132 4.550 4.640 0.072 0.000 0.201 290 D C 2.172 178.503 176.300 0.052 0.000 0.980 290 D CA 1.335 55.428 54.000 0.155 0.000 0.842 290 D CB 0.040 40.967 40.800 0.212 0.000 0.948 290 D HN 0.293 nan 8.370 nan 0.000 0.472 291 A N 0.281 123.105 122.820 0.008 0.000 2.119 291 A HA -0.024 4.339 4.320 0.072 0.000 0.217 291 A C 2.138 179.720 177.584 -0.003 0.000 1.153 291 A CA 0.408 52.447 52.037 0.004 0.000 0.692 291 A CB -0.517 18.482 19.000 -0.002 0.000 0.799 291 A HN 0.219 nan 8.150 nan 0.000 0.458 292 L N -0.266 120.943 121.223 -0.024 0.000 2.478 292 L HA -0.023 4.360 4.340 0.072 0.000 0.223 292 L C 0.842 177.761 176.870 0.083 0.000 1.140 292 L CA -0.227 54.632 54.840 0.031 0.000 0.842 292 L CB -0.670 41.394 42.059 0.008 0.000 0.953 292 L HN 0.324 nan 8.230 nan 0.000 0.452 293 N N 2.472 121.199 118.700 0.046 0.000 2.359 293 N HA -0.108 4.675 4.740 0.072 0.000 0.261 293 N C 0.467 175.993 175.510 0.026 0.000 1.267 293 N CA 0.736 53.822 53.050 0.060 0.000 0.864 293 N CB 0.402 38.923 38.487 0.057 0.000 1.063 293 N HN 0.324 nan 8.380 nan 0.000 0.474 294 K N 1.152 121.557 120.400 0.008 0.000 2.788 294 K HA 0.146 4.509 4.320 0.072 0.000 0.190 294 K C -0.111 176.451 176.600 -0.063 0.000 1.143 294 K CA -0.633 55.624 56.287 -0.050 0.000 1.099 294 K CB -0.334 32.095 32.500 -0.119 0.000 0.767 294 K HN 0.342 nan 8.250 nan 0.000 0.466 295 N N 1.252 119.924 118.700 -0.046 0.000 2.714 295 N HA -0.186 4.597 4.740 0.072 0.000 0.253 295 N C -1.426 174.028 175.510 -0.094 0.000 1.024 295 N CA 0.497 53.511 53.050 -0.060 0.000 0.726 295 N CB -0.788 37.678 38.487 -0.035 0.000 0.908 295 N HN 0.545 nan 8.380 nan 0.000 0.542 296 L N 0.944 122.090 121.223 -0.128 0.000 2.301 296 L HA 0.460 4.843 4.340 0.072 0.000 0.278 296 L C 0.239 176.924 176.870 -0.308 0.000 1.022 296 L CA -0.475 54.229 54.840 -0.227 0.000 0.854 296 L CB 0.904 42.770 42.059 -0.322 0.000 1.226 296 L HN 0.218 nan 8.230 nan 0.000 0.429 297 R N 3.901 124.260 120.500 -0.236 0.000 2.229 297 R HA 0.305 4.688 4.340 0.072 0.000 0.328 297 R C -0.114 176.140 176.300 -0.076 0.000 1.009 297 R CA -0.159 55.840 56.100 -0.168 0.000 0.864 297 R CB 0.532 30.748 30.300 -0.140 0.000 1.085 297 R HN 0.701 nan 8.270 nan 0.000 0.453 298 F N 3.138 123.236 119.950 0.247 0.000 2.530 298 F HA 0.168 4.738 4.527 0.071 0.000 0.292 298 F C 0.731 176.714 175.800 0.305 0.000 1.109 298 F CA -0.226 57.928 58.000 0.256 0.000 1.450 298 F CB 0.514 39.664 39.000 0.250 0.000 1.114 298 F HN 0.306 nan 8.300 nan 0.000 0.560 299 I N 2.255 123.137 120.570 0.521 0.000 2.307 299 I HA 0.246 4.459 4.170 0.072 0.000 0.287 299 I C -0.525 175.913 176.117 0.536 0.000 1.054 299 I CA -0.423 61.207 61.300 0.551 0.000 1.218 299 I CB 0.409 38.814 38.000 0.675 0.000 1.398 299 I HN -0.310 nan 8.210 nan 0.000 0.475 300 V N 8.520 128.735 119.914 0.502 0.000 2.525 300 V HA 0.375 4.538 4.120 0.072 0.000 0.299 300 V C -2.177 174.182 176.094 0.440 0.000 1.034 300 V CA -1.599 61.021 62.300 0.533 0.000 0.863 300 V CB 2.336 34.411 31.823 0.420 0.000 0.999 300 V HN 0.519 nan 8.190 nan 0.000 0.423 301 P HA 0.273 nan 4.420 nan 0.000 0.264 301 P C -0.614 176.801 177.300 0.192 0.000 1.193 301 P CA 0.154 63.419 63.100 0.276 0.000 0.763 301 P CB 0.288 32.073 31.700 0.140 0.000 0.810 302 M N 2.623 122.310 119.600 0.145 0.000 2.662 302 M HA 0.540 5.063 4.480 0.072 0.000 0.310 302 M C -0.479 175.803 176.300 -0.029 0.000 1.204 302 M CA -0.695 54.632 55.300 0.044 0.000 0.891 302 M CB 1.899 34.513 32.600 0.022 0.000 1.732 302 M HN 0.242 nan 8.290 nan 0.000 0.467 303 L N 0.738 121.905 121.223 -0.095 0.000 2.424 303 L HA 0.559 4.942 4.340 0.072 0.000 0.258 303 L C -0.288 176.472 176.870 -0.184 0.000 0.995 303 L CA -0.666 54.095 54.840 -0.132 0.000 0.821 303 L CB 2.887 44.884 42.059 -0.104 0.000 1.383 303 L HN 0.835 nan 8.230 nan 0.000 0.410 304 T N -0.269 114.177 114.554 -0.180 0.000 2.762 304 T HA 0.469 4.862 4.350 0.072 0.000 0.303 304 T C -0.603 174.025 174.700 -0.120 0.000 0.977 304 T CA -0.612 61.381 62.100 -0.178 0.000 0.961 304 T CB 1.152 69.925 68.868 -0.157 0.000 0.944 304 T HN 0.255 nan 8.240 nan 0.000 0.481 305 V N 3.725 123.573 119.914 -0.110 0.000 2.482 305 V HA 0.395 4.558 4.120 0.072 0.000 0.295 305 V C -0.880 175.174 176.094 -0.067 0.000 1.026 305 V CA -0.473 61.778 62.300 -0.082 0.000 0.856 305 V CB 0.855 32.631 31.823 -0.078 0.000 1.001 305 V HN 0.985 nan 8.190 nan 0.000 0.424 306 D N 5.080 125.448 120.400 -0.053 0.000 2.723 306 D HA -0.154 4.529 4.640 0.072 0.000 0.236 306 D C 1.178 177.455 176.300 -0.039 0.000 1.138 306 D CA 2.103 56.079 54.000 -0.040 0.000 0.676 306 D CB -1.232 39.547 40.800 -0.036 0.000 1.069 306 D HN 1.666 nan 8.370 nan 0.000 0.430 307 G N -1.140 107.634 108.800 -0.044 0.000 2.225 307 G HA2 -0.360 3.643 3.960 0.072 0.000 0.254 307 G HA3 -0.360 3.643 3.960 0.072 0.000 0.254 307 G C 0.304 175.170 174.900 -0.055 0.000 0.988 307 G CA 0.699 45.777 45.100 -0.036 0.000 0.625 307 G HN 0.535 nan 8.290 nan 0.000 0.527 308 K N -0.188 120.166 120.400 -0.077 0.000 2.259 308 K HA 0.655 5.018 4.320 0.072 0.000 0.249 308 K C -0.034 176.466 176.600 -0.167 0.000 0.942 308 K CA -0.953 55.273 56.287 -0.102 0.000 0.816 308 K CB 1.981 34.440 32.500 -0.068 0.000 1.155 308 K HN 0.146 nan 8.250 nan 0.000 0.428 309 R N 2.011 122.369 120.500 -0.236 0.000 2.202 309 R HA 0.320 4.703 4.340 0.072 0.000 0.334 309 R C -1.140 175.042 176.300 -0.195 0.000 1.036 309 R CA -0.364 55.539 56.100 -0.327 0.000 0.878 309 R CB 0.558 30.478 30.300 -0.633 0.000 1.067 309 R HN 0.374 nan 8.270 nan 0.000 0.457 310 V N 6.241 126.061 119.914 -0.156 0.000 2.823 310 V HA 0.408 4.571 4.120 0.072 0.000 0.312 310 V C -2.272 173.781 176.094 -0.068 0.000 1.072 310 V CA -2.555 59.689 62.300 -0.093 0.000 0.937 310 V CB 2.053 33.826 31.823 -0.084 0.000 1.013 310 V HN 0.785 nan 8.190 nan 0.000 0.430 311 P HA 0.033 nan 4.420 nan 0.000 0.259 311 P C 0.594 177.867 177.300 -0.045 0.000 1.163 311 P CA 0.544 63.632 63.100 -0.021 0.000 0.760 311 P CB 0.459 32.128 31.700 -0.051 0.000 0.762 312 R N 3.493 123.988 120.500 -0.008 0.000 2.070 312 R HA -0.133 4.250 4.340 0.072 0.000 0.233 312 R C 0.461 176.749 176.300 -0.020 0.000 1.137 312 R CA 1.743 57.841 56.100 -0.003 0.000 0.945 312 R CB 0.087 30.430 30.300 0.072 0.000 0.845 312 R HN 0.458 nan 8.270 nan 0.000 0.430 313 D N -1.605 118.740 120.400 -0.091 0.000 2.520 313 D HA 0.141 4.824 4.640 0.072 0.000 0.223 313 D C 0.917 176.829 176.300 -0.646 0.000 1.186 313 D CA 0.354 54.229 54.000 -0.209 0.000 0.821 313 D CB 0.924 41.596 40.800 -0.213 0.000 1.072 313 D HN 0.259 nan 8.370 nan 0.000 0.518 314 A N 0.938 123.266 122.820 -0.819 0.000 2.076 314 A HA -0.042 4.321 4.320 0.072 0.000 0.220 314 A C 2.156 179.332 177.584 -0.681 0.000 1.160 314 A CA 1.888 53.167 52.037 -1.263 0.000 0.653 314 A CB -0.638 18.017 19.000 -0.577 0.000 0.801 314 A HN 0.262 nan 8.150 nan 0.000 0.455 315 G N -2.143 106.421 108.800 -0.393 0.000 2.777 315 G HA2 0.122 4.125 3.960 0.072 0.000 0.211 315 G HA3 0.122 4.125 3.960 0.072 0.000 0.211 315 G C 0.487 175.242 174.900 -0.242 0.000 1.149 315 G CA 0.227 45.182 45.100 -0.242 0.000 0.785 315 G HN 0.701 nan 8.290 nan 0.000 0.536 316 H N 1.208 120.038 119.070 -0.399 0.000 2.964 316 H HA 0.185 4.784 4.556 0.072 0.000 0.328 316 H C -1.089 174.095 175.328 -0.240 0.000 1.030 316 H CA -0.964 54.813 56.048 -0.452 0.000 1.445 316 H CB 1.552 30.869 29.762 -0.742 0.000 1.449 316 H HN -0.063 nan 8.280 nan 0.000 0.581 317 P HA -0.180 nan 4.420 nan 0.000 0.218 317 P C 0.712 178.065 177.300 0.087 0.000 1.146 317 P CA 1.293 64.316 63.100 -0.128 0.000 0.813 317 P CB 0.247 31.825 31.700 -0.205 0.000 0.778 318 L N -3.522 117.910 121.223 0.347 0.000 2.628 318 L HA 0.118 4.501 4.340 0.072 0.000 0.229 318 L C 0.745 177.748 176.870 0.222 0.000 1.137 318 L CA -0.590 54.421 54.840 0.285 0.000 0.909 318 L CB -0.632 41.610 42.059 0.305 0.000 1.137 318 L HN -0.016 nan 8.230 nan 0.000 0.470 319 Y N 3.909 124.224 120.300 0.024 0.000 2.721 319 Y HA -0.012 4.582 4.550 0.073 0.000 0.329 319 Y C -0.973 174.888 175.900 -0.066 0.000 1.211 319 Y CA -1.193 56.883 58.100 -0.039 0.000 1.512 319 Y CB 0.857 39.257 38.460 -0.100 0.000 1.249 319 Y HN -0.009 nan 8.280 nan 0.000 0.549 320 P HA -0.170 nan 4.420 nan 0.000 0.221 320 P C 0.634 177.817 177.300 -0.196 0.000 1.150 320 P CA 1.383 64.220 63.100 -0.438 0.000 0.800 320 P CB 0.080 31.427 31.700 -0.588 0.000 0.787 321 F N 0.024 119.812 119.950 -0.270 0.000 2.797 321 F HA 0.146 4.715 4.527 0.070 0.000 0.302 321 F C 1.892 177.742 175.800 0.083 0.000 1.130 321 F CA -0.445 57.511 58.000 -0.073 0.000 1.387 321 F CB -1.335 37.631 39.000 -0.057 0.000 1.107 321 F HN -0.090 nan 8.300 nan 0.000 0.577 322 N N 0.019 118.873 118.700 0.256 0.000 2.207 322 N HA -0.086 4.696 4.740 0.072 0.000 0.182 322 N C 0.429 176.008 175.510 0.114 0.000 1.020 322 N CA 0.720 53.891 53.050 0.202 0.000 0.858 322 N CB -0.284 38.314 38.487 0.185 0.000 0.991 322 N HN 0.150 nan 8.380 nan 0.000 0.427 323 D N 0.965 121.405 120.400 0.067 0.000 2.364 323 D HA 0.019 4.702 4.640 0.072 0.000 0.236 323 D C -1.152 175.166 176.300 0.030 0.000 1.221 323 D CA -0.968 53.035 54.000 0.005 0.000 0.891 323 D CB 0.293 41.048 40.800 -0.074 0.000 1.190 323 D HN 0.028 nan 8.370 nan 0.000 0.449 324 P HA -0.072 nan 4.420 nan 0.000 0.216 324 P C -0.373 177.041 177.300 0.189 0.000 1.150 324 P CA 1.484 64.637 63.100 0.089 0.000 0.837 324 P CB 0.071 31.833 31.700 0.103 0.000 0.786 325 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 325 Y HA 0.000 4.592 4.550 0.069 0.000 0.201 325 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 325 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 325 Y HN 0.000 nan 8.280 nan 0.000 0.758