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 1meg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPENVDWRKK GAVTPVRHQG ScGSCWAFSA VATVEGINKI RTGKLVELSE DATA SEQUENCE QELVDcERRS HGcKGGYPPY ALEYVAKNGI HLRSKYPYKA KQGTcRAKQV DATA SEQUENCE GGPIVKTSGV GRVQPNNEGN LLNAIAKQPV SVVVESKGRP FQLYKGGIFE DATA SEQUENCE GPcGTKVEHA VTAVGYGKSG GKGYILIKNS WGTAWGEKGY IRIKRAPGNS DATA SEQUENCE PGVcGLYKSS YYPTKN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.899 176.870 0.048 0.000 1.165 1 L CA 0.000 54.862 54.840 0.038 0.000 0.813 1 L CB 0.000 42.079 42.059 0.034 0.000 0.961 2 P HA 0.264 nan 4.420 nan 0.000 0.274 2 P C 0.449 177.790 177.300 0.068 0.000 1.231 2 P CA -0.476 62.630 63.100 0.011 0.000 0.790 2 P CB 1.064 32.719 31.700 -0.074 0.000 0.951 3 E N 0.179 120.387 120.200 0.014 0.000 2.106 3 E HA -0.097 4.258 4.350 0.008 0.000 0.192 3 E C -0.240 176.362 176.600 0.004 0.000 0.984 3 E CA 1.013 57.437 56.400 0.039 0.000 0.806 3 E CB 0.056 29.755 29.700 -0.002 0.000 0.750 3 E HN 0.531 nan 8.360 nan 0.000 0.458 4 N N -1.076 117.520 118.700 -0.172 0.000 2.235 4 N HA 0.347 5.092 4.740 0.008 0.000 0.293 4 N C -1.545 173.627 175.510 -0.563 0.000 1.083 4 N CA -0.432 52.392 53.050 -0.378 0.000 0.801 4 N CB 2.856 41.214 38.487 -0.215 0.000 1.559 4 N HN -0.240 nan 8.380 nan 0.000 0.472 5 V N 0.598 120.013 119.914 -0.832 0.000 2.841 5 V HA 0.581 4.705 4.120 0.008 0.000 0.310 5 V C -1.363 174.407 176.094 -0.540 0.000 1.090 5 V CA -0.501 61.351 62.300 -0.748 0.000 0.930 5 V CB 2.209 33.493 31.823 -0.900 0.000 1.014 5 V HN 0.762 nan 8.190 nan 0.000 0.425 6 D N 2.124 122.221 120.400 -0.504 0.000 2.354 6 D HA 0.238 4.883 4.640 0.008 0.000 0.230 6 D C 0.002 176.119 176.300 -0.305 0.000 1.361 6 D CA -0.441 53.383 54.000 -0.293 0.000 0.992 6 D CB 0.846 41.537 40.800 -0.180 0.000 1.409 6 D HN 0.455 nan 8.370 nan 0.000 0.573 7 W N 2.497 123.770 121.300 -0.045 0.000 2.468 7 W HA -0.005 4.658 4.660 0.005 0.000 0.262 7 W C 2.141 178.652 176.519 -0.014 0.000 1.241 7 W CA 0.127 57.459 57.345 -0.021 0.000 1.232 7 W CB 0.168 29.631 29.460 0.005 0.000 1.124 7 W HN 0.290 nan 8.180 nan 0.000 0.597 8 R N 0.548 121.128 120.500 0.133 0.000 2.081 8 R HA -0.119 4.226 4.340 0.008 0.000 0.235 8 R C 1.840 178.160 176.300 0.033 0.000 1.131 8 R CA 1.313 57.456 56.100 0.072 0.000 0.960 8 R CB -0.435 29.847 30.300 -0.030 0.000 0.856 8 R HN 0.187 nan 8.270 nan 0.000 0.436 9 K N 0.789 121.175 120.400 -0.023 0.000 2.362 9 K HA -0.089 4.236 4.320 0.008 0.000 0.200 9 K C 1.058 177.647 176.600 -0.018 0.000 1.046 9 K CA 0.964 57.226 56.287 -0.041 0.000 0.952 9 K CB 0.143 32.590 32.500 -0.088 0.000 0.753 9 K HN 0.173 nan 8.250 nan 0.000 0.466 10 K N -0.022 120.389 120.400 0.018 0.000 2.437 10 K HA 0.136 4.461 4.320 0.008 0.000 0.205 10 K C 0.504 177.181 176.600 0.129 0.000 1.026 10 K CA 0.275 56.602 56.287 0.066 0.000 1.153 10 K CB 0.857 33.405 32.500 0.079 0.000 0.863 10 K HN 0.176 nan 8.250 nan 0.000 0.502 11 G N 1.603 110.465 108.800 0.103 0.000 2.258 11 G HA2 -0.344 3.621 3.960 0.008 0.000 0.274 11 G HA3 -0.344 3.621 3.960 0.008 0.000 0.274 11 G C 0.605 175.574 174.900 0.116 0.000 1.021 11 G CA 0.430 45.588 45.100 0.095 0.000 0.798 11 G HN 0.478 nan 8.290 nan 0.000 0.507 12 A N -1.116 121.806 122.820 0.169 0.000 2.465 12 A HA 0.674 4.999 4.320 0.008 0.000 0.255 12 A C 0.604 178.253 177.584 0.108 0.000 1.274 12 A CA 0.781 52.901 52.037 0.138 0.000 0.920 12 A CB 0.729 19.843 19.000 0.191 0.000 1.033 12 A HN 1.008 nan 8.150 nan 0.000 0.516 13 V N 1.351 121.342 119.914 0.128 0.000 2.531 13 V HA 0.392 4.516 4.120 0.008 0.000 0.301 13 V C 0.394 176.557 176.094 0.114 0.000 1.034 13 V CA -0.356 62.023 62.300 0.131 0.000 0.865 13 V CB 1.495 33.435 31.823 0.196 0.000 0.995 13 V HN 0.474 nan 8.190 nan 0.000 0.424 14 T N 3.431 118.040 114.554 0.092 0.000 2.816 14 T HA 0.531 4.886 4.350 0.008 0.000 0.282 14 T C -2.463 172.300 174.700 0.105 0.000 0.993 14 T CA -1.658 60.489 62.100 0.079 0.000 0.994 14 T CB 1.041 69.939 68.868 0.050 0.000 1.025 14 T HN 0.433 nan 8.240 nan 0.000 0.529 15 P HA 0.211 nan 4.420 nan 0.000 0.270 15 P C -0.371 176.981 177.300 0.086 0.000 1.223 15 P CA -0.571 62.593 63.100 0.108 0.000 0.785 15 P CB 0.254 32.008 31.700 0.090 0.000 0.923 16 V N 3.273 123.230 119.914 0.072 0.000 2.763 16 V HA 0.034 4.159 4.120 0.008 0.000 0.306 16 V C 1.056 177.170 176.094 0.032 0.000 1.059 16 V CA 0.671 62.969 62.300 -0.003 0.000 1.138 16 V CB -0.227 31.555 31.823 -0.068 0.000 0.940 16 V HN 0.512 nan 8.190 nan 0.000 0.489 17 R N 1.946 122.459 120.500 0.022 0.000 2.939 17 R HA 0.569 4.914 4.340 0.008 0.000 0.254 17 R C -0.988 175.308 176.300 -0.006 0.000 1.123 17 R CA -0.989 55.163 56.100 0.086 0.000 1.020 17 R CB 1.341 31.778 30.300 0.229 0.000 1.206 17 R HN 0.667 nan 8.270 nan 0.000 0.491 18 H N 1.934 120.999 119.070 -0.007 0.000 2.708 18 H HA 0.068 4.629 4.556 0.009 0.000 0.320 18 H C 0.118 175.355 175.328 -0.151 0.000 0.991 18 H CA -0.315 55.693 56.048 -0.067 0.000 1.243 18 H CB 1.632 31.412 29.762 0.029 0.000 1.446 18 H HN 0.690 nan 8.280 nan 0.000 0.502 19 Q N 3.465 123.157 119.800 -0.180 0.000 2.297 19 Q HA 0.134 4.479 4.340 0.008 0.000 0.204 19 Q C 0.899 177.050 176.000 0.251 0.000 0.962 19 Q CA 0.569 56.188 55.803 -0.306 0.000 0.879 19 Q CB 0.458 28.806 28.738 -0.651 0.000 0.947 19 Q HN 0.777 nan 8.270 nan 0.000 0.462 20 G N 1.629 110.614 108.800 0.309 0.000 2.601 20 G HA2 -0.346 3.618 3.960 0.008 0.000 0.252 20 G HA3 -0.346 3.618 3.960 0.008 0.000 0.252 20 G C 0.002 174.939 174.900 0.061 0.000 1.294 20 G CA 0.205 45.333 45.100 0.047 0.000 0.912 20 G HN 0.822 nan 8.290 nan 0.000 0.574 21 S N -1.183 114.523 115.700 0.011 0.000 3.812 21 S HA 0.471 4.946 4.470 0.008 0.000 0.195 21 S C 0.143 174.778 174.600 0.058 0.000 1.460 21 S CA 0.372 58.580 58.200 0.013 0.000 1.052 21 S CB -0.057 63.129 63.200 -0.024 0.000 1.385 21 S HN 1.945 nan 8.310 nan 0.000 0.490 22 c N 1.538 120.210 118.600 0.121 0.000 2.481 22 c HA 0.784 5.359 4.570 0.008 0.000 0.324 22 c C 1.004 175.213 174.090 0.198 0.000 1.170 22 c CA -0.349 56.079 56.329 0.164 0.000 1.361 22 c CB 0.423 43.068 42.510 0.226 0.000 1.977 22 c HN 0.775 nan 8.230 nan 0.000 0.459 23 G N 4.087 113.007 108.800 0.199 0.000 3.180 23 G HA2 0.230 4.195 3.960 0.008 0.000 0.252 23 G HA3 0.230 4.195 3.960 0.008 0.000 0.252 23 G C 0.908 176.011 174.900 0.339 0.000 0.871 23 G CA 0.541 45.782 45.100 0.234 0.000 1.979 23 G HN 1.303 nan 8.290 nan 0.000 0.624 24 S N -1.109 114.753 115.700 0.269 0.000 2.597 24 S HA -0.079 4.395 4.470 0.008 0.000 0.224 24 S C 2.301 176.900 174.600 -0.001 0.000 0.955 24 S CA 0.312 58.579 58.200 0.112 0.000 0.933 24 S CB -0.831 62.498 63.200 0.215 0.000 0.788 24 S HN 0.804 nan 8.310 nan 0.000 0.488 25 C N 1.727 121.095 119.300 0.112 0.000 2.396 25 C HA -0.135 4.330 4.460 0.008 0.000 0.277 25 C C 2.721 177.706 174.990 -0.009 0.000 1.231 25 C CA 0.768 59.792 59.018 0.011 0.000 1.775 25 C CB -2.126 25.572 27.740 -0.070 0.000 2.036 25 C HN 0.874 nan 8.230 nan 0.000 0.484 26 W N 2.539 123.829 121.300 -0.018 0.000 2.338 26 W HA -0.033 4.631 4.660 0.006 0.000 0.304 26 W C 2.225 178.717 176.519 -0.045 0.000 1.212 26 W CA 1.656 58.969 57.345 -0.053 0.000 1.264 26 W CB -1.625 27.785 29.460 -0.084 0.000 1.142 26 W HN 0.511 nan 8.180 nan 0.000 0.512 27 A N 0.449 122.693 122.820 -0.961 0.000 1.929 27 A HA -0.015 4.310 4.320 0.008 0.000 0.216 27 A C 1.888 179.125 177.584 -0.580 0.000 1.176 27 A CA 1.150 52.609 52.037 -0.963 0.000 0.628 27 A CB -1.287 16.892 19.000 -1.369 0.000 0.816 27 A HN 0.186 nan 8.150 nan 0.000 0.444 28 F N 0.041 119.716 119.950 -0.457 0.000 2.102 28 F HA -0.135 4.396 4.527 0.008 0.000 0.298 28 F C 2.979 178.636 175.800 -0.238 0.000 1.105 28 F CA 1.667 59.465 58.000 -0.337 0.000 1.239 28 F CB -0.500 38.307 39.000 -0.322 0.000 0.991 28 F HN 0.247 nan 8.300 nan 0.000 0.474 29 S N -0.200 115.476 115.700 -0.039 0.000 2.353 29 S HA -0.223 4.251 4.470 0.008 0.000 0.222 29 S C 2.349 176.922 174.600 -0.045 0.000 1.035 29 S CA 1.298 59.472 58.200 -0.043 0.000 1.025 29 S CB -0.690 62.489 63.200 -0.034 0.000 0.902 29 S HN 0.317 nan 8.310 nan 0.000 0.440 30 A N 0.725 123.508 122.820 -0.063 0.000 1.883 30 A HA -0.066 4.259 4.320 0.008 0.000 0.217 30 A C 2.372 179.905 177.584 -0.085 0.000 1.186 30 A CA 1.997 54.003 52.037 -0.052 0.000 0.624 30 A CB -1.170 17.803 19.000 -0.046 0.000 0.822 30 A HN 0.457 nan 8.150 nan 0.000 0.444 31 V N -0.305 119.510 119.914 -0.164 0.000 2.343 31 V HA -0.236 3.889 4.120 0.008 0.000 0.247 31 V C 3.060 179.088 176.094 -0.109 0.000 1.051 31 V CA 1.929 64.127 62.300 -0.170 0.000 1.036 31 V CB -1.126 30.521 31.823 -0.294 0.000 0.654 31 V HN 0.639 nan 8.190 nan 0.000 0.451 32 A N 0.613 123.381 122.820 -0.088 0.000 1.940 32 A HA -0.251 4.074 4.320 0.008 0.000 0.219 32 A C 2.497 180.058 177.584 -0.038 0.000 1.176 32 A CA 2.627 54.639 52.037 -0.043 0.000 0.631 32 A CB -0.992 18.000 19.000 -0.014 0.000 0.814 32 A HN 0.657 nan 8.150 nan 0.000 0.446 33 T N -1.555 112.979 114.554 -0.033 0.000 2.821 33 T HA -0.125 4.230 4.350 0.008 0.000 0.267 33 T C 1.772 176.445 174.700 -0.046 0.000 1.046 33 T CA 1.810 63.891 62.100 -0.031 0.000 1.139 33 T CB -1.182 67.696 68.868 0.017 0.000 0.871 33 T HN 0.822 nan 8.240 nan 0.000 0.454 34 V N 0.378 120.268 119.914 -0.040 0.000 2.453 34 V HA -0.008 4.117 4.120 0.008 0.000 0.247 34 V C 2.303 178.367 176.094 -0.049 0.000 1.048 34 V CA 1.550 63.828 62.300 -0.038 0.000 1.049 34 V CB -0.954 30.851 31.823 -0.031 0.000 0.672 34 V HN 0.458 nan 8.190 nan 0.000 0.457 35 E N 1.343 121.512 120.200 -0.051 0.000 2.110 35 E HA -0.061 4.294 4.350 0.008 0.000 0.193 35 E C 2.281 178.849 176.600 -0.052 0.000 0.988 35 E CA 1.334 57.710 56.400 -0.041 0.000 0.804 35 E CB -0.563 29.119 29.700 -0.031 0.000 0.745 35 E HN 0.732 nan 8.360 nan 0.000 0.458 36 G N 1.344 110.094 108.800 -0.084 0.000 2.404 36 G HA2 -0.237 3.728 3.960 0.008 0.000 0.215 36 G HA3 -0.237 3.728 3.960 0.008 0.000 0.215 36 G C 1.584 176.367 174.900 -0.195 0.000 1.174 36 G CA 0.383 45.390 45.100 -0.154 0.000 0.780 36 G HN 0.154 nan 8.290 nan 0.000 0.537 37 I N 1.276 121.747 120.570 -0.165 0.000 2.394 37 I HA -0.066 4.109 4.170 0.008 0.000 0.251 37 I C 2.215 178.283 176.117 -0.082 0.000 1.136 37 I CA 1.134 62.350 61.300 -0.140 0.000 1.425 37 I CB -0.252 37.696 38.000 -0.088 0.000 1.079 37 I HN 0.201 nan 8.210 nan 0.000 0.425 38 N N 0.630 119.295 118.700 -0.059 0.000 2.188 38 N HA -0.263 4.481 4.740 0.008 0.000 0.184 38 N C 1.896 177.391 175.510 -0.026 0.000 1.018 38 N CA 1.562 54.591 53.050 -0.034 0.000 0.858 38 N CB -0.167 38.304 38.487 -0.027 0.000 0.989 38 N HN 0.216 nan 8.380 nan 0.000 0.426 39 K N 0.823 121.204 120.400 -0.030 0.000 2.002 39 K HA 0.019 4.344 4.320 0.008 0.000 0.209 39 K C 1.843 178.444 176.600 0.002 0.000 1.048 39 K CA 1.401 57.685 56.287 -0.005 0.000 0.930 39 K CB -0.610 31.894 32.500 0.007 0.000 0.714 39 K HN 0.297 nan 8.250 nan 0.000 0.438 40 I N 0.601 121.153 120.570 -0.031 0.000 2.208 40 I HA -0.313 3.862 4.170 0.008 0.000 0.245 40 I C 2.399 178.519 176.117 0.005 0.000 1.097 40 I CA 1.236 62.529 61.300 -0.011 0.000 1.363 40 I CB -0.256 37.678 38.000 -0.111 0.000 1.051 40 I HN 0.161 nan 8.210 nan 0.000 0.413 41 R N 0.273 120.765 120.500 -0.012 0.000 2.062 41 R HA -0.047 4.298 4.340 0.008 0.000 0.226 41 R C 2.357 178.661 176.300 0.006 0.000 1.125 41 R CA 2.002 58.101 56.100 -0.001 0.000 0.966 41 R CB -1.091 29.205 30.300 -0.007 0.000 0.861 41 R HN 0.478 nan 8.270 nan 0.000 0.433 42 T N -3.580 110.976 114.554 0.004 0.000 3.037 42 T HA 0.182 4.537 4.350 0.008 0.000 0.252 42 T C 1.352 176.060 174.700 0.014 0.000 1.073 42 T CA 0.867 62.971 62.100 0.007 0.000 1.091 42 T CB 0.514 69.384 68.868 0.003 0.000 0.935 42 T HN 0.390 nan 8.240 nan 0.000 0.488 43 G N 1.252 110.063 108.800 0.019 0.000 2.157 43 G HA2 -0.205 3.760 3.960 0.008 0.000 0.248 43 G HA3 -0.205 3.760 3.960 0.008 0.000 0.248 43 G C -0.173 174.742 174.900 0.024 0.000 0.979 43 G CA 0.114 45.230 45.100 0.026 0.000 0.650 43 G HN 0.698 nan 8.290 nan 0.000 0.529 44 K N -0.299 120.112 120.400 0.018 0.000 2.376 44 K HA 0.653 4.978 4.320 0.008 0.000 0.257 44 K C -0.783 175.827 176.600 0.016 0.000 0.939 44 K CA -0.999 55.299 56.287 0.018 0.000 0.809 44 K CB 2.418 34.926 32.500 0.014 0.000 1.121 44 K HN 0.095 nan 8.250 nan 0.000 0.425 45 L N 4.365 125.602 121.223 0.022 0.000 2.255 45 L HA 0.406 4.750 4.340 0.008 0.000 0.289 45 L C -0.979 175.903 176.870 0.020 0.000 1.046 45 L CA -0.422 54.431 54.840 0.022 0.000 0.816 45 L CB 1.254 43.334 42.059 0.034 0.000 1.197 45 L HN 0.472 nan 8.230 nan 0.000 0.427 46 V N 5.285 125.206 119.914 0.012 0.000 2.769 46 V HA 0.556 4.681 4.120 0.008 0.000 0.312 46 V C -0.461 175.637 176.094 0.007 0.000 1.061 46 V CA -0.531 61.776 62.300 0.013 0.000 0.931 46 V CB 2.165 33.994 31.823 0.010 0.000 1.010 46 V HN 0.848 nan 8.190 nan 0.000 0.433 47 E N 5.487 125.693 120.200 0.011 0.000 2.227 47 E HA 0.499 4.854 4.350 0.008 0.000 0.282 47 E C -1.012 175.581 176.600 -0.010 0.000 1.015 47 E CA -0.330 56.069 56.400 -0.001 0.000 0.823 47 E CB 1.773 31.479 29.700 0.011 0.000 1.081 47 E HN 0.550 nan 8.360 nan 0.000 0.396 48 L N 1.117 122.314 121.223 -0.043 0.000 2.331 48 L HA 0.367 4.712 4.340 0.008 0.000 0.268 48 L C 0.389 177.192 176.870 -0.112 0.000 1.015 48 L CA -0.939 53.867 54.840 -0.056 0.000 0.807 48 L CB 1.666 43.688 42.059 -0.063 0.000 1.293 48 L HN 0.379 nan 8.230 nan 0.000 0.451 49 S N -0.258 115.375 115.700 -0.112 0.000 2.400 49 S HA 0.131 4.606 4.470 0.008 0.000 0.295 49 S C 0.619 175.007 174.600 -0.353 0.000 1.113 49 S CA -0.497 57.586 58.200 -0.195 0.000 1.064 49 S CB 0.421 63.539 63.200 -0.136 0.000 0.990 49 S HN 0.604 nan 8.310 nan 0.000 0.502 50 E N 3.099 123.009 120.200 -0.485 0.000 2.208 50 E HA -0.102 4.253 4.350 0.008 0.000 0.193 50 E C 1.856 178.149 176.600 -0.511 0.000 0.988 50 E CA 0.733 56.721 56.400 -0.687 0.000 0.828 50 E CB -0.039 28.900 29.700 -1.268 0.000 0.763 50 E HN 0.676 nan 8.360 nan 0.000 0.478 51 Q N 0.874 120.457 119.800 -0.361 0.000 2.119 51 Q HA -0.183 4.162 4.340 0.008 0.000 0.201 51 Q C 1.907 177.509 176.000 -0.663 0.000 0.972 51 Q CA 1.673 57.273 55.803 -0.339 0.000 0.847 51 Q CB -0.037 28.568 28.738 -0.222 0.000 0.903 51 Q HN 0.384 nan 8.270 nan 0.000 0.433 52 E N -0.534 119.106 120.200 -0.934 0.000 2.058 52 E HA -0.215 4.140 4.350 0.008 0.000 0.194 52 E C 1.801 178.121 176.600 -0.467 0.000 0.997 52 E CA 1.383 57.316 56.400 -0.777 0.000 0.801 52 E CB -0.180 29.288 29.700 -0.387 0.000 0.746 52 E HN 0.436 nan 8.360 nan 0.000 0.450 53 L N 0.102 121.029 121.223 -0.493 0.000 2.017 53 L HA -0.196 4.149 4.340 0.008 0.000 0.208 53 L C 2.577 179.321 176.870 -0.210 0.000 1.073 53 L CA 0.882 55.437 54.840 -0.476 0.000 0.745 53 L CB -0.449 41.291 42.059 -0.531 0.000 0.894 53 L HN 0.108 nan 8.230 nan 0.000 0.432 54 V N -0.106 119.660 119.914 -0.246 0.000 2.392 54 V HA -0.305 3.819 4.120 0.008 0.000 0.249 54 V C 1.937 178.089 176.094 0.097 0.000 1.059 54 V CA 2.005 64.320 62.300 0.025 0.000 1.051 54 V CB -0.515 31.310 31.823 0.003 0.000 0.658 54 V HN 0.466 nan 8.190 nan 0.000 0.455 55 D N -1.346 119.056 120.400 0.003 0.000 2.240 55 D HA -0.020 4.624 4.640 0.008 0.000 0.206 55 D C 1.911 178.255 176.300 0.074 0.000 0.963 55 D CA 1.269 55.311 54.000 0.070 0.000 0.863 55 D CB -0.044 40.838 40.800 0.137 0.000 0.973 55 D HN 0.508 nan 8.370 nan 0.000 0.501 56 c N 0.279 118.882 118.600 0.005 0.000 2.820 56 c HA 0.162 4.737 4.570 0.008 0.000 0.323 56 c C 1.093 175.200 174.090 0.028 0.000 1.279 56 c CA -0.631 55.725 56.329 0.045 0.000 1.790 56 c CB 0.476 43.058 42.510 0.121 0.000 2.328 56 c HN 0.122 nan 8.230 nan 0.000 0.579 57 E N 2.437 122.573 120.200 -0.106 0.000 1.941 57 E HA 0.145 4.500 4.350 0.008 0.000 0.275 57 E C 0.290 176.914 176.600 0.039 0.000 1.113 57 E CA 0.066 56.475 56.400 0.014 0.000 0.878 57 E CB 0.130 29.838 29.700 0.013 0.000 1.070 57 E HN 0.506 nan 8.360 nan 0.000 0.399 58 R N 3.052 123.558 120.500 0.010 0.000 2.426 58 R HA 0.154 4.498 4.340 0.008 0.000 0.263 58 R C 1.501 177.709 176.300 -0.154 0.000 0.961 58 R CA -0.098 55.969 56.100 -0.054 0.000 1.086 58 R CB 0.341 30.639 30.300 -0.002 0.000 1.186 58 R HN 0.288 nan 8.270 nan 0.000 0.537 59 R N 0.013 120.375 120.500 -0.231 0.000 2.200 59 R HA 0.108 4.453 4.340 0.008 0.000 0.208 59 R C 0.312 176.378 176.300 -0.391 0.000 1.033 59 R CA 0.392 56.275 56.100 -0.362 0.000 1.000 59 R CB 0.424 30.329 30.300 -0.659 0.000 0.906 59 R HN 0.004 nan 8.270 nan 0.000 0.462 60 S N -0.602 114.850 115.700 -0.413 0.000 2.686 60 S HA 0.189 4.664 4.470 0.008 0.000 0.270 60 S C 0.022 174.166 174.600 -0.759 0.000 1.194 60 S CA -0.516 57.245 58.200 -0.733 0.000 0.990 60 S CB 0.718 63.105 63.200 -1.355 0.000 1.029 60 S HN 0.333 nan 8.310 nan 0.000 0.560 61 H N 0.459 119.337 119.070 -0.320 0.000 2.492 61 H HA 0.307 4.868 4.556 0.007 0.000 0.264 61 H C 1.350 176.703 175.328 0.043 0.000 1.150 61 H CA 0.305 56.294 56.048 -0.097 0.000 0.962 61 H CB -0.314 29.397 29.762 -0.085 0.000 1.766 61 H HN 0.876 nan 8.280 nan 0.000 0.589 62 G N 0.804 109.754 108.800 0.251 0.000 2.634 62 G HA2 -0.413 3.552 3.960 0.008 0.000 0.318 62 G HA3 -0.413 3.552 3.960 0.008 0.000 0.318 62 G C 1.291 176.465 174.900 0.457 0.000 1.207 62 G CA 0.597 45.941 45.100 0.407 0.000 0.987 62 G HN 0.507 nan 8.290 nan 0.000 0.547 63 c N 1.909 120.680 118.600 0.286 0.000 2.573 63 c HA 0.337 4.911 4.570 0.008 0.000 0.273 63 c C 1.952 176.166 174.090 0.207 0.000 1.346 63 c CA 0.854 57.332 56.329 0.249 0.000 1.702 63 c CB -1.000 41.608 42.510 0.163 0.000 1.751 63 c HN 0.493 nan 8.230 nan 0.000 0.583 64 K N 0.887 121.405 120.400 0.198 0.000 2.440 64 K HA 0.365 4.690 4.320 0.008 0.000 0.206 64 K C 0.713 177.370 176.600 0.094 0.000 1.025 64 K CA 0.317 56.675 56.287 0.117 0.000 1.135 64 K CB 0.398 32.931 32.500 0.056 0.000 0.856 64 K HN 0.477 nan 8.250 nan 0.000 0.502 65 G N -0.044 108.849 108.800 0.155 0.000 2.629 65 G HA2 0.077 4.042 3.960 0.008 0.000 0.686 65 G HA3 0.077 4.042 3.960 0.008 0.000 0.686 65 G C -0.317 174.295 174.900 -0.479 0.000 1.232 65 G CA -0.749 44.356 45.100 0.007 0.000 0.803 65 G HN 0.380 nan 8.290 nan 0.000 0.638 66 G N -1.129 107.083 108.800 -0.980 0.000 2.664 66 G HA2 0.798 4.763 3.960 0.008 0.000 0.303 66 G HA3 0.798 4.763 3.960 0.008 0.000 0.303 66 G C -1.903 172.203 174.900 -1.324 0.000 1.243 66 G CA -0.317 43.697 45.100 -1.811 0.000 0.826 66 G HN 1.350 nan 8.290 nan 0.000 0.498 67 Y N -0.336 119.673 120.300 -0.486 0.000 2.331 67 Y HA 0.433 4.987 4.550 0.007 0.000 0.326 67 Y C -1.970 173.883 175.900 -0.079 0.000 1.020 67 Y CA -1.778 56.200 58.100 -0.203 0.000 1.136 67 Y CB 2.521 40.803 38.460 -0.297 0.000 1.157 67 Y HN 0.268 nan 8.280 nan 0.000 0.444 68 P HA -0.155 nan 4.420 nan 0.000 0.216 68 P C -1.308 175.878 177.300 -0.190 0.000 1.153 68 P CA 1.735 64.850 63.100 0.025 0.000 0.858 68 P CB -0.587 31.130 31.700 0.028 0.000 0.789 69 P HA -0.166 nan 4.420 nan 0.000 0.218 69 P C 1.117 178.236 177.300 -0.302 0.000 1.149 69 P CA 1.498 64.149 63.100 -0.748 0.000 0.817 69 P CB -0.455 30.426 31.700 -1.365 0.000 0.785 70 Y N 0.823 121.052 120.300 -0.119 0.000 2.242 70 Y HA 0.026 4.582 4.550 0.010 0.000 0.291 70 Y C 2.873 178.817 175.900 0.074 0.000 1.137 70 Y CA 0.394 58.473 58.100 -0.036 0.000 1.181 70 Y CB -1.828 36.599 38.460 -0.055 0.000 0.989 70 Y HN -0.048 nan 8.280 nan 0.000 0.527 71 A N 0.088 123.079 122.820 0.286 0.000 1.902 71 A HA -0.131 4.193 4.320 0.008 0.000 0.217 71 A C 2.289 179.984 177.584 0.185 0.000 1.181 71 A CA 1.439 53.646 52.037 0.283 0.000 0.623 71 A CB -1.108 18.081 19.000 0.315 0.000 0.818 71 A HN 0.449 nan 8.150 nan 0.000 0.443 72 L N -0.868 120.414 121.223 0.097 0.000 2.201 72 L HA -0.175 4.170 4.340 0.008 0.000 0.212 72 L C 2.490 179.405 176.870 0.074 0.000 1.105 72 L CA 1.358 56.233 54.840 0.058 0.000 0.775 72 L CB -0.472 41.586 42.059 -0.001 0.000 0.913 72 L HN 0.484 nan 8.230 nan 0.000 0.440 73 E N -0.892 119.367 120.200 0.098 0.000 2.107 73 E HA -0.232 4.123 4.350 0.008 0.000 0.191 73 E C 1.960 178.625 176.600 0.109 0.000 0.982 73 E CA 0.948 57.401 56.400 0.089 0.000 0.809 73 E CB -0.095 29.670 29.700 0.108 0.000 0.756 73 E HN 0.406 nan 8.360 nan 0.000 0.459 74 Y N 1.221 121.550 120.300 0.049 0.000 2.145 74 Y HA -0.254 4.301 4.550 0.008 0.000 0.286 74 Y C 2.043 177.955 175.900 0.021 0.000 1.145 74 Y CA 1.223 59.348 58.100 0.042 0.000 1.148 74 Y CB -0.300 38.203 38.460 0.072 0.000 0.981 74 Y HN -0.184 nan 8.280 nan 0.000 0.507 75 V N 0.504 120.577 119.914 0.265 0.000 2.407 75 V HA -0.301 3.824 4.120 0.008 0.000 0.248 75 V C 2.678 178.775 176.094 0.004 0.000 1.055 75 V CA 1.757 64.138 62.300 0.135 0.000 1.049 75 V CB -1.592 30.298 31.823 0.111 0.000 0.662 75 V HN 0.568 nan 8.190 nan 0.000 0.455 76 A N -0.397 122.424 122.820 0.002 0.000 1.969 76 A HA -0.221 4.104 4.320 0.008 0.000 0.218 76 A C 2.354 179.904 177.584 -0.056 0.000 1.169 76 A CA 2.084 54.108 52.037 -0.022 0.000 0.635 76 A CB -0.324 18.671 19.000 -0.010 0.000 0.810 76 A HN 0.543 nan 8.150 nan 0.000 0.445 77 K N -0.858 119.487 120.400 -0.091 0.000 2.099 77 K HA -0.005 4.320 4.320 0.008 0.000 0.203 77 K C 1.146 177.635 176.600 -0.184 0.000 1.047 77 K CA 1.364 57.574 56.287 -0.128 0.000 0.963 77 K CB -0.039 32.379 32.500 -0.137 0.000 0.759 77 K HN 0.524 nan 8.250 nan 0.000 0.451 78 N N -0.559 117.956 118.700 -0.308 0.000 2.250 78 N HA 0.154 4.899 4.740 0.008 0.000 0.190 78 N C -0.060 175.335 175.510 -0.193 0.000 1.116 78 N CA 0.321 53.179 53.050 -0.320 0.000 0.881 78 N CB 1.390 39.492 38.487 -0.643 0.000 1.006 78 N HN 0.350 nan 8.380 nan 0.000 0.491 79 G N 1.048 109.766 108.800 -0.136 0.000 2.828 79 G HA2 -0.224 3.741 3.960 0.008 0.000 0.463 79 G HA3 -0.224 3.741 3.960 0.008 0.000 0.463 79 G C -0.998 173.886 174.900 -0.027 0.000 1.394 79 G CA -0.457 44.593 45.100 -0.083 0.000 0.862 79 G HN 0.197 nan 8.290 nan 0.000 0.540 80 I N -0.190 120.343 120.570 -0.061 0.000 2.722 80 I HA 0.545 4.720 4.170 0.008 0.000 0.295 80 I C 0.136 176.193 176.117 -0.100 0.000 1.161 80 I CA -1.093 60.206 61.300 -0.002 0.000 1.032 80 I CB 1.691 39.719 38.000 0.046 0.000 1.244 80 I HN 0.791 nan 8.210 nan 0.000 0.421 81 H N 4.924 124.044 119.070 0.084 0.000 2.544 81 H HA 0.380 4.941 4.556 0.008 0.000 0.365 81 H C -0.557 174.802 175.328 0.053 0.000 1.268 81 H CA -0.250 55.849 56.048 0.084 0.000 1.400 81 H CB 0.671 30.524 29.762 0.153 0.000 1.538 81 H HN 0.285 nan 8.280 nan 0.000 0.597 82 L N 1.103 122.444 121.223 0.197 0.000 2.461 82 L HA 0.056 4.401 4.340 0.008 0.000 0.272 82 L C 1.943 178.878 176.870 0.109 0.000 1.197 82 L CA 0.582 55.488 54.840 0.111 0.000 0.836 82 L CB 0.285 42.400 42.059 0.094 0.000 1.105 82 L HN 0.634 nan 8.230 nan 0.000 0.477 83 R N 0.487 121.021 120.500 0.057 0.000 2.115 83 R HA -0.127 4.218 4.340 0.008 0.000 0.230 83 R C 1.927 178.273 176.300 0.078 0.000 1.111 83 R CA 1.395 57.522 56.100 0.046 0.000 0.976 83 R CB 0.169 30.475 30.300 0.011 0.000 0.870 83 R HN 0.901 nan 8.270 nan 0.000 0.445 84 S N -0.057 115.686 115.700 0.073 0.000 2.428 84 S HA -0.009 4.465 4.470 0.008 0.000 0.230 84 S C 1.519 176.164 174.600 0.075 0.000 1.014 84 S CA 0.477 58.717 58.200 0.068 0.000 0.957 84 S CB 0.096 63.328 63.200 0.054 0.000 0.784 84 S HN 0.197 nan 8.310 nan 0.000 0.499 85 K N -0.170 120.286 120.400 0.093 0.000 2.262 85 K HA 0.175 4.499 4.320 0.008 0.000 0.200 85 K C -0.358 176.308 176.600 0.110 0.000 1.049 85 K CA 0.586 56.919 56.287 0.078 0.000 0.979 85 K CB -0.027 32.522 32.500 0.081 0.000 0.773 85 K HN 0.495 nan 8.250 nan 0.000 0.474 86 Y N 2.341 122.644 120.300 0.005 0.000 2.592 86 Y HA 0.257 4.813 4.550 0.009 0.000 0.354 86 Y C -2.655 173.255 175.900 0.016 0.000 1.063 86 Y CA -3.779 54.319 58.100 -0.004 0.000 1.205 86 Y CB 0.638 39.092 38.460 -0.011 0.000 1.106 86 Y HN -0.081 nan 8.280 nan 0.000 0.649 87 P HA 0.014 nan 4.420 nan 0.000 0.272 87 P C -0.728 176.679 177.300 0.178 0.000 1.223 87 P CA 0.001 63.200 63.100 0.166 0.000 0.784 87 P CB 1.253 33.026 31.700 0.122 0.000 0.923 88 Y N 2.733 123.044 120.300 0.017 0.000 2.377 88 Y HA 0.138 4.693 4.550 0.009 0.000 0.330 88 Y C 1.457 177.388 175.900 0.051 0.000 1.108 88 Y CA 0.155 58.260 58.100 0.010 0.000 1.308 88 Y CB 0.798 39.270 38.460 0.021 0.000 1.216 88 Y HN 0.398 nan 8.280 nan 0.000 0.518 89 K N 4.233 124.299 120.400 -0.557 0.000 2.501 89 K HA 0.545 4.870 4.320 0.008 0.000 0.204 89 K C 0.407 176.670 176.600 -0.561 0.000 1.067 89 K CA 0.176 56.209 56.287 -0.423 0.000 1.060 89 K CB 0.117 32.516 32.500 -0.169 0.000 0.873 89 K HN 0.751 nan 8.250 nan 0.000 0.540 90 A N 2.143 124.274 122.820 -1.148 0.000 2.832 90 A HA -0.258 4.066 4.320 0.008 0.000 0.280 90 A C -0.271 177.195 177.584 -0.197 0.000 1.464 90 A CA 1.899 53.602 52.037 -0.558 0.000 0.804 90 A CB -2.114 16.734 19.000 -0.253 0.000 1.020 90 A HN 0.761 nan 8.150 nan 0.000 0.563 91 K N -1.342 118.956 120.400 -0.169 0.000 2.562 91 K HA 0.576 4.901 4.320 0.008 0.000 0.267 91 K C -0.697 175.902 176.600 -0.002 0.000 0.938 91 K CA -0.772 55.489 56.287 -0.044 0.000 0.840 91 K CB 1.034 33.508 32.500 -0.044 0.000 1.390 91 K HN 0.371 nan 8.250 nan 0.000 0.428 92 Q N 1.475 121.303 119.800 0.047 0.000 2.288 92 Q HA 0.424 4.769 4.340 0.008 0.000 0.258 92 Q C -0.633 175.403 176.000 0.059 0.000 0.957 92 Q CA -0.207 55.639 55.803 0.071 0.000 0.919 92 Q CB 1.101 29.902 28.738 0.104 0.000 1.185 92 Q HN 0.800 nan 8.270 nan 0.000 0.408 93 G N 1.419 110.261 108.800 0.071 0.000 3.042 93 G HA2 0.291 4.255 3.960 0.008 0.000 0.278 93 G HA3 0.291 4.255 3.960 0.008 0.000 0.278 93 G C -0.963 173.988 174.900 0.084 0.000 1.371 93 G CA -0.640 44.501 45.100 0.068 0.000 1.009 93 G HN 0.536 nan 8.290 nan 0.000 0.523 94 T N -0.919 113.676 114.554 0.068 0.000 2.934 94 T HA 0.125 4.480 4.350 0.008 0.000 0.306 94 T C 0.680 175.441 174.700 0.100 0.000 1.042 94 T CA -0.137 62.003 62.100 0.066 0.000 1.145 94 T CB -0.424 68.466 68.868 0.036 0.000 0.982 94 T HN 0.748 nan 8.240 nan 0.000 0.544 95 c N 6.594 125.261 118.600 0.112 0.000 2.651 95 c HA 0.365 4.940 4.570 0.008 0.000 0.410 95 c C 1.376 175.534 174.090 0.112 0.000 1.372 95 c CA -0.330 56.097 56.329 0.164 0.000 1.707 95 c CB -1.221 41.385 42.510 0.160 0.000 2.501 95 c HN 1.056 nan 8.230 nan 0.000 0.598 96 R N 4.146 124.709 120.500 0.106 0.000 2.596 96 R HA 0.193 4.538 4.340 0.008 0.000 0.369 96 R C 1.746 177.969 176.300 -0.128 0.000 1.042 96 R CA 0.411 56.442 56.100 -0.115 0.000 1.120 96 R CB 0.067 30.154 30.300 -0.356 0.000 1.353 96 R HN 0.835 nan 8.270 nan 0.000 0.564 97 A N 2.340 125.245 122.820 0.143 0.000 1.940 97 A HA -0.252 4.073 4.320 0.008 0.000 0.221 97 A C 1.735 179.321 177.584 0.004 0.000 1.190 97 A CA 1.684 53.831 52.037 0.184 0.000 0.647 97 A CB -0.123 19.093 19.000 0.361 0.000 0.821 97 A HN 0.161 nan 8.150 nan 0.000 0.457 98 K N -0.083 120.334 120.400 0.029 0.000 2.444 98 K HA 0.040 4.365 4.320 0.008 0.000 0.193 98 K C 1.300 177.872 176.600 -0.046 0.000 1.024 98 K CA 0.877 57.173 56.287 0.015 0.000 1.077 98 K CB -0.161 32.363 32.500 0.041 0.000 0.833 98 K HN 0.740 nan 8.250 nan 0.000 0.517 99 Q N 1.078 120.812 119.800 -0.109 0.000 2.324 99 Q HA 0.067 4.412 4.340 0.008 0.000 0.207 99 Q C 0.858 176.756 176.000 -0.170 0.000 0.928 99 Q CA 0.225 55.955 55.803 -0.122 0.000 0.890 99 Q CB 0.393 29.051 28.738 -0.134 0.000 1.001 99 Q HN 0.243 nan 8.270 nan 0.000 0.517 100 V N -0.907 118.838 119.914 -0.280 0.000 2.649 100 V HA 0.643 4.768 4.120 0.008 0.000 0.292 100 V C 0.391 176.327 176.094 -0.263 0.000 1.055 100 V CA -0.120 61.996 62.300 -0.307 0.000 1.023 100 V CB 1.038 32.596 31.823 -0.441 0.000 0.992 100 V HN 0.182 nan 8.190 nan 0.000 0.480 101 G N 2.108 110.843 108.800 -0.108 0.000 3.099 101 G HA2 0.820 4.785 3.960 0.008 0.000 0.151 101 G HA3 0.820 4.785 3.960 0.008 0.000 0.151 101 G C 0.365 175.338 174.900 0.122 0.000 1.265 101 G CA -0.259 44.853 45.100 0.021 0.000 0.981 101 G HN 2.175 nan 8.290 nan 0.000 0.601 102 G N -0.888 107.979 108.800 0.111 0.000 2.756 102 G HA2 0.124 4.089 3.960 0.008 0.000 0.678 102 G HA3 0.124 4.089 3.960 0.008 0.000 0.678 102 G C -2.413 172.570 174.900 0.139 0.000 1.349 102 G CA -0.145 45.024 45.100 0.115 0.000 0.847 102 G HN 0.765 nan 8.290 nan 0.000 0.548 103 P HA 0.596 nan 4.420 nan 0.000 0.274 103 P C 0.180 177.475 177.300 -0.008 0.000 1.246 103 P CA -0.319 62.805 63.100 0.040 0.000 0.795 103 P CB 0.809 32.522 31.700 0.022 0.000 1.006 104 I N -2.079 118.439 120.570 -0.087 0.000 2.569 104 I HA 0.542 4.717 4.170 0.008 0.000 0.296 104 I C -0.700 175.354 176.117 -0.104 0.000 1.028 104 I CA -1.431 59.754 61.300 -0.192 0.000 1.082 104 I CB 2.161 39.965 38.000 -0.327 0.000 1.264 104 I HN -0.083 nan 8.210 nan 0.000 0.429 105 V N 5.732 125.592 119.914 -0.090 0.000 2.439 105 V HA 0.453 4.578 4.120 0.008 0.000 0.282 105 V C 0.161 176.221 176.094 -0.056 0.000 1.039 105 V CA -0.403 61.865 62.300 -0.054 0.000 0.913 105 V CB 1.313 33.114 31.823 -0.036 0.000 0.983 105 V HN 0.863 nan 8.190 nan 0.000 0.460 106 K N 3.452 123.825 120.400 -0.044 0.000 2.340 106 K HA 0.765 5.090 4.320 0.008 0.000 0.244 106 K C -0.612 175.973 176.600 -0.025 0.000 0.973 106 K CA -0.364 55.899 56.287 -0.040 0.000 0.828 106 K CB 2.472 34.943 32.500 -0.048 0.000 1.226 106 K HN 0.710 nan 8.250 nan 0.000 0.437 107 T N -2.336 112.206 114.554 -0.020 0.000 2.858 107 T HA 0.351 4.706 4.350 0.008 0.000 0.285 107 T C 0.720 175.414 174.700 -0.011 0.000 1.052 107 T CA -0.315 61.779 62.100 -0.010 0.000 1.009 107 T CB 1.097 69.964 68.868 -0.001 0.000 1.241 107 T HN 0.568 nan 8.240 nan 0.000 0.542 108 S N -1.603 114.095 115.700 -0.003 0.000 2.523 108 S HA 0.631 5.106 4.470 0.008 0.000 0.217 108 S C 0.960 175.557 174.600 -0.005 0.000 0.996 108 S CA 0.136 58.334 58.200 -0.004 0.000 0.921 108 S CB -0.082 63.119 63.200 0.002 0.000 0.829 108 S HN 1.596 nan 8.310 nan 0.000 0.495 109 G N 0.349 109.145 108.800 -0.006 0.000 2.336 109 G HA2 0.418 4.383 3.960 0.008 0.000 0.286 109 G HA3 0.418 4.383 3.960 0.008 0.000 0.286 109 G C -1.809 173.072 174.900 -0.032 0.000 1.269 109 G CA -0.033 45.058 45.100 -0.015 0.000 0.873 109 G HN 1.111 nan 8.290 nan 0.000 0.494 110 V N -0.666 119.209 119.914 -0.065 0.000 2.932 110 V HA 0.926 5.050 4.120 0.008 0.000 0.307 110 V C 0.004 175.950 176.094 -0.247 0.000 1.147 110 V CA 0.612 62.830 62.300 -0.135 0.000 0.951 110 V CB 1.690 33.472 31.823 -0.067 0.000 1.031 110 V HN 2.112 nan 8.190 nan 0.000 0.426 111 G N 4.085 112.495 108.800 -0.649 0.000 2.400 111 G HA2 0.681 4.646 3.960 0.008 0.000 0.333 111 G HA3 0.681 4.646 3.960 0.008 0.000 0.333 111 G C -1.004 173.511 174.900 -0.643 0.000 1.143 111 G CA -0.999 43.618 45.100 -0.806 0.000 0.914 111 G HN 1.075 nan 8.290 nan 0.000 0.480 112 R N 1.440 121.757 120.500 -0.306 0.000 2.343 112 R HA 0.493 4.838 4.340 0.008 0.000 0.320 112 R C -0.475 175.707 176.300 -0.195 0.000 0.956 112 R CA -0.598 55.285 56.100 -0.361 0.000 0.836 112 R CB 1.646 31.801 30.300 -0.242 0.000 1.151 112 R HN 0.494 nan 8.270 nan 0.000 0.450 113 V N 3.675 123.483 119.914 -0.177 0.000 2.607 113 V HA 0.221 4.345 4.120 0.008 0.000 0.289 113 V C -0.293 175.730 176.094 -0.117 0.000 1.053 113 V CA -0.557 61.709 62.300 -0.058 0.000 0.996 113 V CB 1.494 33.314 31.823 -0.005 0.000 0.995 113 V HN 0.883 nan 8.190 nan 0.000 0.476 114 Q N 8.484 128.239 119.800 -0.075 0.000 2.244 114 Q HA 0.323 4.667 4.340 0.008 0.000 0.278 114 Q C -2.223 173.735 176.000 -0.071 0.000 1.093 114 Q CA -1.166 54.596 55.803 -0.069 0.000 0.916 114 Q CB 0.698 29.408 28.738 -0.048 0.000 1.159 114 Q HN 0.758 nan 8.270 nan 0.000 0.384 115 P HA -0.050 nan 4.420 nan 0.000 0.271 115 P C -0.968 176.336 177.300 0.007 0.000 1.244 115 P CA 0.082 63.169 63.100 -0.022 0.000 0.793 115 P CB 0.350 32.047 31.700 -0.004 0.000 0.984 116 N N -1.937 116.810 118.700 0.078 0.000 2.735 116 N HA -0.193 4.552 4.740 0.008 0.000 0.248 116 N C -0.211 175.346 175.510 0.078 0.000 1.083 116 N CA 0.401 53.538 53.050 0.146 0.000 0.703 116 N CB -1.406 37.140 38.487 0.098 0.000 1.005 116 N HN 0.561 nan 8.380 nan 0.000 0.550 117 N N 0.194 118.835 118.700 -0.099 0.000 2.519 117 N HA 0.054 4.799 4.740 0.008 0.000 0.291 117 N C 0.448 175.657 175.510 -0.502 0.000 1.107 117 N CA -0.347 52.588 53.050 -0.190 0.000 0.904 117 N CB 1.559 39.970 38.487 -0.126 0.000 1.500 117 N HN 0.272 nan 8.380 nan 0.000 0.510 118 E N 3.064 122.950 120.200 -0.522 0.000 2.049 118 E HA -0.176 4.179 4.350 0.008 0.000 0.198 118 E C 1.536 177.890 176.600 -0.409 0.000 1.007 118 E CA 2.145 58.166 56.400 -0.632 0.000 0.809 118 E CB -0.305 29.269 29.700 -0.210 0.000 0.749 118 E HN 0.790 nan 8.360 nan 0.000 0.450 119 G N 0.573 109.220 108.800 -0.255 0.000 2.476 119 G HA2 -0.354 3.611 3.960 0.008 0.000 0.218 119 G HA3 -0.354 3.611 3.960 0.008 0.000 0.218 119 G C 1.360 176.143 174.900 -0.195 0.000 1.164 119 G CA 1.216 46.197 45.100 -0.199 0.000 0.768 119 G HN 0.380 nan 8.290 nan 0.000 0.560 120 N N -0.296 118.290 118.700 -0.190 0.000 2.104 120 N HA -0.117 4.628 4.740 0.008 0.000 0.190 120 N C 2.038 177.448 175.510 -0.166 0.000 1.024 120 N CA 0.904 53.864 53.050 -0.151 0.000 0.853 120 N CB -0.148 38.258 38.487 -0.134 0.000 1.008 120 N HN 0.209 nan 8.380 nan 0.000 0.424 121 L N 1.485 122.566 121.223 -0.237 0.000 2.027 121 L HA -0.029 4.316 4.340 0.008 0.000 0.206 121 L C 1.859 178.620 176.870 -0.182 0.000 1.074 121 L CA 1.307 56.023 54.840 -0.206 0.000 0.745 121 L CB -0.651 41.230 42.059 -0.297 0.000 0.898 121 L HN 0.209 nan 8.230 nan 0.000 0.433 122 L N -0.597 120.462 121.223 -0.274 0.000 2.046 122 L HA -0.238 4.107 4.340 0.008 0.000 0.208 122 L C 2.359 179.127 176.870 -0.172 0.000 1.077 122 L CA 1.382 55.998 54.840 -0.372 0.000 0.747 122 L CB -0.831 40.869 42.059 -0.599 0.000 0.896 122 L HN 0.400 nan 8.230 nan 0.000 0.432 123 N N 0.164 118.783 118.700 -0.135 0.000 2.166 123 N HA -0.158 4.587 4.740 0.008 0.000 0.186 123 N C 1.838 177.311 175.510 -0.062 0.000 1.019 123 N CA 1.519 54.528 53.050 -0.068 0.000 0.856 123 N CB -0.002 38.440 38.487 -0.076 0.000 0.993 123 N HN 0.333 nan 8.380 nan 0.000 0.426 124 A N 1.261 124.018 122.820 -0.106 0.000 1.897 124 A HA -0.020 4.305 4.320 0.008 0.000 0.215 124 A C 2.264 179.802 177.584 -0.077 0.000 1.181 124 A CA 0.715 52.638 52.037 -0.190 0.000 0.620 124 A CB -0.485 18.388 19.000 -0.211 0.000 0.821 124 A HN 0.168 nan 8.150 nan 0.000 0.443 125 I N -0.086 120.517 120.570 0.055 0.000 2.315 125 I HA -0.243 3.932 4.170 0.008 0.000 0.248 125 I C 2.895 179.259 176.117 0.411 0.000 1.117 125 I CA 0.889 62.334 61.300 0.241 0.000 1.404 125 I CB -0.325 37.872 38.000 0.328 0.000 1.071 125 I HN 0.340 nan 8.210 nan 0.000 0.419 126 A N 0.597 123.622 122.820 0.342 0.000 1.986 126 A HA -0.269 4.056 4.320 0.008 0.000 0.220 126 A C 2.250 180.050 177.584 0.359 0.000 1.171 126 A CA 1.908 54.130 52.037 0.308 0.000 0.640 126 A CB -0.386 18.738 19.000 0.208 0.000 0.811 126 A HN 0.245 nan 8.150 nan 0.000 0.451 127 K N -0.965 119.591 120.400 0.261 0.000 2.098 127 K HA 0.012 4.337 4.320 0.008 0.000 0.203 127 K C 0.856 177.530 176.600 0.123 0.000 1.051 127 K CA 1.313 57.711 56.287 0.186 0.000 0.957 127 K CB 0.073 32.546 32.500 -0.046 0.000 0.738 127 K HN 0.850 nan 8.250 nan 0.000 0.447 128 Q N -2.658 117.103 119.800 -0.065 0.000 2.943 128 Q HA 0.318 4.662 4.340 0.008 0.000 0.305 128 Q C -2.977 172.724 176.000 -0.500 0.000 0.873 128 Q CA -1.890 53.481 55.803 -0.720 0.000 0.773 128 Q CB 1.132 29.590 28.738 -0.466 0.000 1.501 128 Q HN -0.290 nan 8.270 nan 0.000 0.442 129 P HA 0.182 nan 4.420 nan 0.000 0.268 129 P C -1.046 176.221 177.300 -0.055 0.000 1.205 129 P CA -0.058 62.923 63.100 -0.199 0.000 0.771 129 P CB 0.751 32.343 31.700 -0.180 0.000 0.858 130 V N 2.252 122.192 119.914 0.043 0.000 2.604 130 V HA 0.326 4.450 4.120 0.008 0.000 0.305 130 V C 0.223 176.381 176.094 0.106 0.000 1.043 130 V CA -0.613 61.743 62.300 0.094 0.000 0.888 130 V CB 1.962 33.840 31.823 0.093 0.000 0.995 130 V HN 0.475 nan 8.190 nan 0.000 0.429 131 S N 3.880 119.659 115.700 0.131 0.000 2.481 131 S HA 0.538 5.013 4.470 0.008 0.000 0.276 131 S C -0.399 174.275 174.600 0.124 0.000 1.247 131 S CA -0.328 57.941 58.200 0.114 0.000 1.053 131 S CB 0.329 63.609 63.200 0.135 0.000 0.925 131 S HN 1.049 nan 8.310 nan 0.000 0.491 132 V N 3.354 123.320 119.914 0.087 0.000 3.126 132 V HA 0.957 5.082 4.120 0.008 0.000 0.314 132 V C -0.216 175.907 176.094 0.049 0.000 1.138 132 V CA -0.678 61.675 62.300 0.089 0.000 1.034 132 V CB 1.466 33.353 31.823 0.107 0.000 1.075 132 V HN 0.863 nan 8.190 nan 0.000 0.442 133 V N -0.154 119.793 119.914 0.054 0.000 2.960 133 V HA 1.011 5.136 4.120 0.008 0.000 0.315 133 V C -0.552 175.543 176.094 0.002 0.000 1.087 133 V CA -0.604 61.706 62.300 0.016 0.000 0.982 133 V CB 1.527 33.373 31.823 0.038 0.000 1.039 133 V HN 1.641 nan 8.190 nan 0.000 0.437 134 V N 1.060 120.948 119.914 -0.043 0.000 3.204 134 V HA 0.496 4.621 4.120 0.008 0.000 0.298 134 V C -0.910 175.091 176.094 -0.156 0.000 1.328 134 V CA -0.447 61.796 62.300 -0.095 0.000 1.035 134 V CB 2.146 33.891 31.823 -0.131 0.000 1.095 134 V HN 1.233 nan 8.190 nan 0.000 0.442 135 E N 1.874 121.968 120.200 -0.176 0.000 2.105 135 E HA 0.329 4.684 4.350 0.008 0.000 0.285 135 E C 0.470 176.833 176.600 -0.395 0.000 1.055 135 E CA 0.441 56.738 56.400 -0.172 0.000 0.843 135 E CB 1.196 30.852 29.700 -0.073 0.000 1.067 135 E HN 0.818 nan 8.360 nan 0.000 0.398 136 S N 3.375 118.836 115.700 -0.398 0.000 2.539 136 S HA -0.002 4.473 4.470 0.008 0.000 0.221 136 S C 1.417 175.981 174.600 -0.060 0.000 0.987 136 S CA -0.200 57.661 58.200 -0.565 0.000 0.929 136 S CB 0.042 62.889 63.200 -0.589 0.000 0.832 136 S HN 0.606 nan 8.310 nan 0.000 0.492 137 K N 1.430 121.819 120.400 -0.019 0.000 2.283 137 K HA 0.103 4.427 4.320 0.008 0.000 0.202 137 K C 1.058 177.717 176.600 0.099 0.000 1.048 137 K CA 0.860 57.175 56.287 0.046 0.000 0.948 137 K CB -0.713 31.803 32.500 0.026 0.000 0.742 137 K HN 0.307 nan 8.250 nan 0.000 0.458 138 G N 1.184 110.069 108.800 0.142 0.000 2.467 138 G HA2 0.038 4.003 3.960 0.008 0.000 0.257 138 G HA3 0.038 4.003 3.960 0.008 0.000 0.257 138 G C 0.118 175.167 174.900 0.248 0.000 1.227 138 G CA -0.603 44.607 45.100 0.184 0.000 0.835 138 G HN 0.285 nan 8.290 nan 0.000 0.556 139 R N 1.757 122.375 120.500 0.197 0.000 2.091 139 R HA -0.091 4.253 4.340 0.008 0.000 0.238 139 R C -0.343 176.120 176.300 0.273 0.000 1.136 139 R CA 1.655 57.873 56.100 0.196 0.000 0.959 139 R CB -0.778 29.603 30.300 0.134 0.000 0.856 139 R HN 0.426 nan 8.270 nan 0.000 0.437 140 P HA -0.193 nan 4.420 nan 0.000 0.215 140 P C 0.930 178.545 177.300 0.524 0.000 1.157 140 P CA 1.317 64.687 63.100 0.449 0.000 0.874 140 P CB -0.192 31.810 31.700 0.503 0.000 0.790 141 F N 0.299 120.486 119.950 0.394 0.000 2.102 141 F HA -0.197 4.331 4.527 0.002 0.000 0.298 141 F C 2.282 178.333 175.800 0.418 0.000 1.105 141 F CA 1.619 59.691 58.000 0.120 0.000 1.239 141 F CB -0.612 38.467 39.000 0.133 0.000 0.991 141 F HN -0.101 nan 8.300 nan 0.000 0.474 142 Q N -0.088 120.055 119.800 0.572 0.000 2.119 142 Q HA -0.124 4.221 4.340 0.008 0.000 0.201 142 Q C 1.950 178.259 176.000 0.515 0.000 0.972 142 Q CA 1.349 57.470 55.803 0.530 0.000 0.847 142 Q CB -0.197 28.686 28.738 0.241 0.000 0.903 142 Q HN 0.460 nan 8.270 nan 0.000 0.433 143 L N -0.009 121.404 121.223 0.318 0.000 2.591 143 L HA 0.098 4.443 4.340 0.008 0.000 0.228 143 L C 0.447 177.344 176.870 0.045 0.000 1.133 143 L CA -0.461 54.484 54.840 0.174 0.000 0.880 143 L CB -0.356 41.779 42.059 0.128 0.000 1.033 143 L HN 0.208 nan 8.230 nan 0.000 0.450 144 Y N 2.240 122.435 120.300 -0.175 0.000 2.810 144 Y HA -0.173 4.383 4.550 0.009 0.000 0.332 144 Y C 1.062 176.563 175.900 -0.665 0.000 1.243 144 Y CA 0.839 58.646 58.100 -0.489 0.000 1.537 144 Y CB 0.430 38.355 38.460 -0.892 0.000 1.265 144 Y HN -0.004 nan 8.280 nan 0.000 0.572 145 K N 3.804 123.633 120.400 -0.952 0.000 2.464 145 K HA 0.441 4.766 4.320 0.008 0.000 0.206 145 K C 0.030 176.072 176.600 -0.930 0.000 1.186 145 K CA 0.361 56.183 56.287 -0.775 0.000 0.990 145 K CB 1.194 33.452 32.500 -0.404 0.000 1.003 145 K HN 0.851 nan 8.250 nan 0.000 0.562 146 G N -0.315 107.664 108.800 -1.369 0.000 2.347 146 G HA2 0.406 4.371 3.960 0.008 0.000 0.303 146 G HA3 0.406 4.371 3.960 0.008 0.000 0.303 146 G C -0.517 174.100 174.900 -0.471 0.000 1.481 146 G CA -0.292 44.280 45.100 -0.880 0.000 0.914 146 G HN 0.371 nan 8.290 nan 0.000 0.638 147 G N -1.247 107.456 108.800 -0.162 0.000 2.582 147 G HA2 0.193 4.158 3.960 0.008 0.000 0.222 147 G HA3 0.193 4.158 3.960 0.008 0.000 0.222 147 G C -0.385 174.604 174.900 0.148 0.000 1.311 147 G CA -0.239 44.857 45.100 -0.007 0.000 0.915 147 G HN 1.392 nan 8.290 nan 0.000 0.528 148 I N 0.897 121.537 120.570 0.115 0.000 2.291 148 I HA 0.321 4.496 4.170 0.008 0.000 0.292 148 I C 0.473 176.734 176.117 0.239 0.000 1.064 148 I CA -0.385 61.004 61.300 0.147 0.000 1.269 148 I CB 0.524 38.578 38.000 0.090 0.000 1.418 148 I HN 0.441 nan 8.210 nan 0.000 0.485 149 F N 6.666 126.694 119.950 0.129 0.000 2.538 149 F HA 0.063 4.601 4.527 0.019 0.000 0.371 149 F C 1.110 176.963 175.800 0.089 0.000 1.087 149 F CA 0.404 58.471 58.000 0.111 0.000 1.250 149 F CB 0.465 39.438 39.000 -0.044 0.000 1.110 149 F HN 0.499 nan 8.300 nan 0.000 0.570 150 E N 3.293 123.154 120.200 -0.565 0.000 2.641 150 E HA 0.305 4.660 4.350 0.008 0.000 0.224 150 E C 0.807 177.041 176.600 -0.610 0.000 0.951 150 E CA 0.227 56.373 56.400 -0.423 0.000 1.102 150 E CB 0.460 30.037 29.700 -0.206 0.000 1.091 150 E HN 0.978 nan 8.360 nan 0.000 0.507 151 G N 2.365 110.366 108.800 -1.332 0.000 2.484 151 G HA2 -0.211 3.754 3.960 0.008 0.000 0.225 151 G HA3 -0.211 3.754 3.960 0.008 0.000 0.225 151 G C -2.419 172.251 174.900 -0.383 0.000 1.250 151 G CA -1.076 43.597 45.100 -0.712 0.000 0.926 151 G HN 0.023 nan 8.290 nan 0.000 0.581 152 P HA 0.412 nan 4.420 nan 0.000 0.263 152 P C 0.277 177.599 177.300 0.037 0.000 1.175 152 P CA 1.078 64.156 63.100 -0.036 0.000 0.761 152 P CB 0.117 31.824 31.700 0.012 0.000 0.794 153 c N 1.171 119.786 118.600 0.025 0.000 3.283 153 c HA 0.769 5.344 4.570 0.008 0.000 0.359 153 c C 0.520 174.627 174.090 0.028 0.000 1.160 153 c CA -0.470 55.902 56.329 0.071 0.000 1.232 153 c CB 1.253 43.850 42.510 0.145 0.000 1.571 153 c HN 0.663 nan 8.230 nan 0.000 0.522 154 G N 1.002 109.819 108.800 0.028 0.000 2.509 154 G HA2 0.599 4.564 3.960 0.008 0.000 0.269 154 G HA3 0.599 4.564 3.960 0.008 0.000 0.269 154 G C 0.639 175.540 174.900 0.002 0.000 1.416 154 G CA 0.367 45.474 45.100 0.011 0.000 1.052 154 G HN 1.747 nan 8.290 nan 0.000 0.542 155 T N -2.850 111.703 114.554 -0.002 0.000 3.200 155 T HA 0.325 4.680 4.350 0.008 0.000 0.284 155 T C 0.584 175.284 174.700 -0.001 0.000 1.009 155 T CA -0.274 61.822 62.100 -0.008 0.000 0.907 155 T CB 0.189 69.051 68.868 -0.010 0.000 1.120 155 T HN 0.248 nan 8.240 nan 0.000 0.534 156 K N 3.489 123.890 120.400 0.001 0.000 2.155 156 K HA 0.279 4.604 4.320 0.008 0.000 0.240 156 K C 0.559 177.159 176.600 -0.001 0.000 1.193 156 K CA -0.206 56.085 56.287 0.006 0.000 1.104 156 K CB 0.118 32.624 32.500 0.009 0.000 1.558 156 K HN 0.504 nan 8.250 nan 0.000 0.313 157 V N 0.695 120.609 119.914 0.001 0.000 2.872 157 V HA 0.032 4.157 4.120 0.008 0.000 0.307 157 V C 0.166 176.266 176.094 0.010 0.000 1.072 157 V CA 0.196 62.493 62.300 -0.005 0.000 1.148 157 V CB 0.905 32.732 31.823 0.006 0.000 0.954 157 V HN 0.695 nan 8.190 nan 0.000 0.490 158 E N 0.993 121.201 120.200 0.013 0.000 2.662 158 E HA 0.226 4.580 4.350 0.008 0.000 0.187 158 E C -0.292 176.367 176.600 0.099 0.000 0.924 158 E CA -0.059 56.365 56.400 0.041 0.000 1.330 158 E CB -0.510 29.211 29.700 0.035 0.000 1.136 158 E HN 0.969 nan 8.360 nan 0.000 0.569 159 H N 1.034 120.061 119.070 -0.071 0.000 2.840 159 H HA 0.772 5.332 4.556 0.006 0.000 0.340 159 H C -1.253 174.020 175.328 -0.091 0.000 1.004 159 H CA -0.656 55.338 56.048 -0.089 0.000 1.288 159 H CB 1.238 30.888 29.762 -0.187 0.000 1.607 159 H HN 0.201 nan 8.280 nan 0.000 0.522 160 A N 4.535 127.159 122.820 -0.326 0.000 2.328 160 A HA 0.645 4.969 4.320 0.008 0.000 0.284 160 A C -0.303 177.016 177.584 -0.441 0.000 1.160 160 A CA 0.218 52.103 52.037 -0.253 0.000 0.818 160 A CB 0.019 18.973 19.000 -0.077 0.000 1.087 160 A HN 0.695 nan 8.150 nan 0.000 0.504 161 V N -0.446 119.313 119.914 -0.258 0.000 3.084 161 V HA 0.880 5.005 4.120 0.008 0.000 0.311 161 V C -0.271 175.781 176.094 -0.071 0.000 1.311 161 V CA -0.741 61.426 62.300 -0.221 0.000 1.062 161 V CB 1.423 33.129 31.823 -0.196 0.000 1.113 161 V HN 0.728 nan 8.190 nan 0.000 0.468 162 T N 1.307 115.844 114.554 -0.028 0.000 2.840 162 T HA 0.779 5.134 4.350 0.008 0.000 0.287 162 T C -0.239 174.524 174.700 0.105 0.000 0.991 162 T CA 0.202 62.325 62.100 0.038 0.000 0.964 162 T CB 1.228 70.115 68.868 0.031 0.000 0.954 162 T HN 1.300 nan 8.240 nan 0.000 0.438 163 A N 2.460 125.359 122.820 0.131 0.000 2.309 163 A HA 0.535 4.860 4.320 0.008 0.000 0.290 163 A C 1.210 178.926 177.584 0.220 0.000 1.206 163 A CA -0.584 51.566 52.037 0.188 0.000 0.850 163 A CB -0.043 19.069 19.000 0.186 0.000 1.118 163 A HN 1.031 nan 8.150 nan 0.000 0.523 164 V N 0.637 120.717 119.914 0.277 0.000 3.528 164 V HA 0.653 4.778 4.120 0.008 0.000 0.294 164 V C 0.603 176.929 176.094 0.387 0.000 1.404 164 V CA 0.563 63.072 62.300 0.349 0.000 1.065 164 V CB -0.637 31.384 31.823 0.329 0.000 0.904 164 V HN 1.448 nan 8.190 nan 0.000 0.435 165 G N -0.077 108.891 108.800 0.280 0.000 2.430 165 G HA2 0.589 4.554 3.960 0.008 0.000 0.300 165 G HA3 0.589 4.554 3.960 0.008 0.000 0.300 165 G C -1.668 173.330 174.900 0.163 0.000 1.330 165 G CA -0.091 45.080 45.100 0.117 0.000 0.813 165 G HN 1.017 nan 8.290 nan 0.000 0.487 166 Y N -2.454 117.815 120.300 -0.053 0.000 2.713 166 Y HA 0.880 5.438 4.550 0.014 0.000 0.335 166 Y C 0.165 175.794 175.900 -0.452 0.000 1.222 166 Y CA -0.583 57.381 58.100 -0.227 0.000 1.061 166 Y CB 1.135 39.512 38.460 -0.138 0.000 1.314 166 Y HN 1.923 nan 8.280 nan 0.000 0.453 167 G N 0.991 109.426 108.800 -0.608 0.000 2.364 167 G HA2 0.472 4.437 3.960 0.008 0.000 0.286 167 G HA3 0.472 4.437 3.960 0.008 0.000 0.286 167 G C -2.278 172.312 174.900 -0.517 0.000 1.241 167 G CA -1.089 43.673 45.100 -0.563 0.000 0.887 167 G HN 0.653 nan 8.290 nan 0.000 0.484 168 K N -0.198 120.117 120.400 -0.141 0.000 2.482 168 K HA 0.698 5.022 4.320 0.008 0.000 0.251 168 K C -1.154 175.606 176.600 0.265 0.000 0.936 168 K CA -0.374 55.962 56.287 0.082 0.000 0.791 168 K CB 2.009 34.537 32.500 0.046 0.000 1.213 168 K HN 0.681 nan 8.250 nan 0.000 0.428 169 S N 3.334 119.222 115.700 0.314 0.000 2.622 169 S HA 0.474 4.949 4.470 0.008 0.000 0.283 169 S C -0.197 174.475 174.600 0.120 0.000 1.197 169 S CA 0.088 58.414 58.200 0.211 0.000 1.146 169 S CB 0.124 63.419 63.200 0.159 0.000 1.007 169 S HN 1.004 nan 8.310 nan 0.000 0.478 170 G N 3.199 112.048 108.800 0.082 0.000 2.247 170 G HA2 0.058 4.023 3.960 0.008 0.000 0.265 170 G HA3 0.058 4.023 3.960 0.008 0.000 0.265 170 G C 1.231 176.165 174.900 0.056 0.000 0.861 170 G CA 0.575 45.708 45.100 0.055 0.000 1.289 170 G HN 2.111 nan 8.290 nan 0.000 0.403 171 G N 0.277 109.112 108.800 0.058 0.000 2.383 171 G HA2 -0.265 3.700 3.960 0.008 0.000 0.229 171 G HA3 -0.265 3.700 3.960 0.008 0.000 0.229 171 G C 0.553 175.493 174.900 0.066 0.000 1.089 171 G CA 0.887 46.018 45.100 0.052 0.000 0.640 171 G HN 1.010 nan 8.290 nan 0.000 0.510 172 K N 1.764 122.221 120.400 0.093 0.000 2.185 172 K HA 0.597 4.922 4.320 0.008 0.000 0.269 172 K C 0.596 177.299 176.600 0.172 0.000 0.987 172 K CA 0.160 56.516 56.287 0.116 0.000 0.865 172 K CB 1.444 34.015 32.500 0.119 0.000 1.090 172 K HN 0.445 nan 8.250 nan 0.000 0.450 173 G N 2.070 110.951 108.800 0.136 0.000 2.476 173 G HA2 0.491 4.456 3.960 0.008 0.000 0.286 173 G HA3 0.491 4.456 3.960 0.008 0.000 0.286 173 G C -0.871 174.154 174.900 0.210 0.000 1.177 173 G CA -0.235 44.931 45.100 0.110 0.000 0.870 173 G HN 0.582 nan 8.290 nan 0.000 0.528 174 Y N -1.396 118.981 120.300 0.128 0.000 2.705 174 Y HA 0.760 5.310 4.550 0.000 0.000 0.332 174 Y C -1.233 174.778 175.900 0.184 0.000 1.221 174 Y CA -1.778 56.406 58.100 0.141 0.000 1.059 174 Y CB 1.333 39.870 38.460 0.127 0.000 1.298 174 Y HN 0.433 nan 8.280 nan 0.000 0.459 175 I N 2.386 123.195 120.570 0.400 0.000 2.466 175 I HA 0.309 4.484 4.170 0.008 0.000 0.289 175 I C -1.338 175.041 176.117 0.436 0.000 1.026 175 I CA -0.881 60.618 61.300 0.332 0.000 1.078 175 I CB 1.906 40.068 38.000 0.270 0.000 1.249 175 I HN 0.597 nan 8.210 nan 0.000 0.429 176 L N 8.288 129.763 121.223 0.420 0.000 2.313 176 L HA 0.458 4.802 4.340 0.008 0.000 0.282 176 L C -0.656 176.407 176.870 0.322 0.000 1.092 176 L CA 0.444 55.510 54.840 0.376 0.000 0.831 176 L CB 0.113 42.366 42.059 0.323 0.000 1.159 176 L HN 0.326 nan 8.230 nan 0.000 0.442 177 I N 5.235 126.001 120.570 0.326 0.000 2.465 177 I HA 0.300 4.475 4.170 0.008 0.000 0.291 177 I C -0.246 176.026 176.117 0.259 0.000 1.014 177 I CA -0.829 60.627 61.300 0.260 0.000 1.093 177 I CB 1.787 39.895 38.000 0.180 0.000 1.267 177 I HN 0.591 nan 8.210 nan 0.000 0.431 178 K N 5.334 125.807 120.400 0.122 0.000 2.266 178 K HA 0.218 4.543 4.320 0.008 0.000 0.274 178 K C -0.285 176.170 176.600 -0.242 0.000 1.090 178 K CA -0.372 55.785 56.287 -0.218 0.000 0.925 178 K CB 0.571 33.034 32.500 -0.061 0.000 1.225 178 K HN 0.484 nan 8.250 nan 0.000 0.458 179 N N 0.955 119.469 118.700 -0.310 0.000 2.434 179 N HA 0.098 4.843 4.740 0.008 0.000 0.266 179 N C -0.451 174.820 175.510 -0.399 0.000 1.223 179 N CA -0.341 52.472 53.050 -0.395 0.000 0.972 179 N CB 1.203 39.343 38.487 -0.579 0.000 1.207 179 N HN 0.520 nan 8.380 nan 0.000 0.525 180 S N 0.104 115.504 115.700 -0.499 0.000 2.484 180 S HA 0.267 4.742 4.470 0.008 0.000 0.242 180 S C -0.409 173.972 174.600 -0.366 0.000 1.158 180 S CA -0.670 57.262 58.200 -0.446 0.000 1.162 180 S CB -0.531 62.292 63.200 -0.628 0.000 0.850 180 S HN 0.547 nan 8.310 nan 0.000 0.477 181 W N 1.915 122.875 121.300 -0.567 0.000 2.771 181 W HA 0.586 5.252 4.660 0.010 0.000 0.412 181 W C 1.056 177.089 176.519 -0.810 0.000 0.965 181 W CA -0.490 56.361 57.345 -0.824 0.000 2.045 181 W CB -0.172 28.865 29.460 -0.705 0.000 1.176 181 W HN 0.750 nan 8.180 nan 0.000 0.634 182 G N 0.508 109.101 108.800 -0.345 0.000 2.756 182 G HA2 -0.251 3.714 3.960 0.008 0.000 0.678 182 G HA3 -0.251 3.714 3.960 0.008 0.000 0.678 182 G C 0.757 175.698 174.900 0.068 0.000 1.349 182 G CA -0.034 45.025 45.100 -0.069 0.000 0.847 182 G HN 0.186 nan 8.290 nan 0.000 0.548 183 T N -2.381 112.234 114.554 0.102 0.000 3.100 183 T HA 0.479 4.834 4.350 0.008 0.000 0.253 183 T C 2.277 177.052 174.700 0.125 0.000 1.118 183 T CA 1.500 63.668 62.100 0.114 0.000 1.058 183 T CB 0.277 69.204 68.868 0.099 0.000 0.953 183 T HN 1.965 nan 8.240 nan 0.000 0.515 184 A N 0.107 123.014 122.820 0.145 0.000 2.119 184 A HA 0.301 4.625 4.320 0.008 0.000 0.216 184 A C 0.676 178.355 177.584 0.158 0.000 1.152 184 A CA -0.348 51.764 52.037 0.126 0.000 0.708 184 A CB -0.584 18.491 19.000 0.125 0.000 0.805 184 A HN 0.744 nan 8.150 nan 0.000 0.460 185 W N 0.170 121.491 121.300 0.035 0.000 2.381 185 W HA 0.446 5.108 4.660 0.003 0.000 0.329 185 W C 1.000 177.548 176.519 0.047 0.000 1.157 185 W CA 0.674 58.051 57.345 0.054 0.000 1.240 185 W CB 0.457 29.994 29.460 0.129 0.000 1.199 185 W HN 0.714 nan 8.180 nan 0.000 0.579 186 G N 3.221 111.444 108.800 -0.961 0.000 2.602 186 G HA2 -0.352 3.613 3.960 0.008 0.000 0.306 186 G HA3 -0.352 3.613 3.960 0.008 0.000 0.306 186 G C -0.270 174.436 174.900 -0.325 0.000 1.301 186 G CA 0.388 44.993 45.100 -0.824 0.000 0.974 186 G HN 0.703 nan 8.290 nan 0.000 0.547 187 E N 1.466 121.614 120.200 -0.086 0.000 1.964 187 E HA 0.376 4.731 4.350 0.008 0.000 0.264 187 E C 0.318 177.002 176.600 0.140 0.000 1.120 187 E CA -0.024 56.377 56.400 0.003 0.000 1.061 187 E CB -0.001 29.730 29.700 0.052 0.000 1.190 187 E HN 0.506 nan 8.360 nan 0.000 0.459 188 K N 0.720 121.177 120.400 0.094 0.000 3.096 188 K HA -0.285 4.040 4.320 0.008 0.000 0.266 188 K C 0.706 177.426 176.600 0.199 0.000 1.043 188 K CA 0.405 56.783 56.287 0.151 0.000 0.758 188 K CB -1.426 31.172 32.500 0.165 0.000 1.260 188 K HN 0.892 nan 8.250 nan 0.000 0.481 189 G N -1.874 107.025 108.800 0.164 0.000 2.234 189 G HA2 -0.331 3.634 3.960 0.008 0.000 0.235 189 G HA3 -0.331 3.634 3.960 0.008 0.000 0.235 189 G C -0.134 174.732 174.900 -0.057 0.000 0.997 189 G CA 0.346 45.489 45.100 0.072 0.000 0.623 189 G HN 0.281 nan 8.290 nan 0.000 0.514 190 Y N -0.214 120.195 120.300 0.181 0.000 2.519 190 Y HA 0.810 5.363 4.550 0.005 0.000 0.324 190 Y C 0.553 176.534 175.900 0.134 0.000 1.214 190 Y CA -0.681 57.512 58.100 0.155 0.000 1.260 190 Y CB 1.552 40.070 38.460 0.096 0.000 1.311 190 Y HN 0.283 nan 8.280 nan 0.000 0.505 191 I N 1.018 121.725 120.570 0.228 0.000 2.644 191 I HA 0.445 4.620 4.170 0.008 0.000 0.291 191 I C -1.424 174.722 176.117 0.049 0.000 1.180 191 I CA -0.816 60.445 61.300 -0.066 0.000 1.040 191 I CB 1.406 39.100 38.000 -0.509 0.000 1.255 191 I HN 0.597 nan 8.210 nan 0.000 0.422 192 R N 7.857 128.385 120.500 0.046 0.000 2.215 192 R HA 0.576 4.920 4.340 0.008 0.000 0.337 192 R C -0.970 175.416 176.300 0.142 0.000 1.010 192 R CA -0.533 55.614 56.100 0.078 0.000 0.871 192 R CB 1.137 31.310 30.300 -0.211 0.000 1.134 192 R HN 0.531 nan 8.270 nan 0.000 0.477 193 I N 2.983 123.690 120.570 0.229 0.000 2.353 193 I HA 0.155 4.330 4.170 0.008 0.000 0.293 193 I C 0.756 177.031 176.117 0.263 0.000 0.992 193 I CA -0.710 60.748 61.300 0.263 0.000 1.268 193 I CB 1.286 39.446 38.000 0.267 0.000 1.387 193 I HN 0.319 nan 8.210 nan 0.000 0.478 194 K N 6.848 127.371 120.400 0.206 0.000 2.527 194 K HA 0.057 4.381 4.320 0.008 0.000 0.278 194 K C -0.169 176.510 176.600 0.133 0.000 0.981 194 K CA 0.093 56.478 56.287 0.163 0.000 1.009 194 K CB 0.521 33.072 32.500 0.085 0.000 0.895 194 K HN 0.584 nan 8.250 nan 0.000 0.493 195 R N 2.247 122.832 120.500 0.141 0.000 2.196 195 R HA 0.208 4.552 4.340 0.008 0.000 0.340 195 R C -0.658 175.702 176.300 0.101 0.000 1.043 195 R CA -0.365 55.819 56.100 0.140 0.000 0.883 195 R CB 1.009 31.390 30.300 0.136 0.000 1.078 195 R HN 0.659 nan 8.270 nan 0.000 0.462 196 A N 6.859 129.714 122.820 0.058 0.000 2.409 196 A HA 0.315 4.640 4.320 0.008 0.000 0.267 196 A C -2.065 175.625 177.584 0.178 0.000 1.127 196 A CA -1.326 50.736 52.037 0.043 0.000 0.795 196 A CB 0.141 19.076 19.000 -0.108 0.000 1.061 196 A HN 0.496 nan 8.150 nan 0.000 0.502 197 P HA 0.354 nan 4.420 nan 0.000 0.275 197 P C 0.965 178.319 177.300 0.091 0.000 1.227 197 P CA 1.264 64.418 63.100 0.089 0.000 0.781 197 P CB 1.053 32.781 31.700 0.046 0.000 0.906 198 G N 4.653 113.485 108.800 0.054 0.000 2.611 198 G HA2 -0.297 3.668 3.960 0.008 0.000 0.301 198 G HA3 -0.297 3.668 3.960 0.008 0.000 0.301 198 G C -0.224 174.710 174.900 0.057 0.000 1.233 198 G CA 0.027 45.143 45.100 0.027 0.000 0.993 198 G HN 0.704 nan 8.290 nan 0.000 0.553 199 N N 1.028 119.757 118.700 0.048 0.000 2.442 199 N HA 0.507 5.252 4.740 0.008 0.000 0.265 199 N C -0.230 175.341 175.510 0.101 0.000 1.138 199 N CA 0.889 53.977 53.050 0.062 0.000 0.956 199 N CB 1.246 39.752 38.487 0.032 0.000 1.067 199 N HN 0.807 nan 8.380 nan 0.000 0.474 200 S N 1.865 117.664 115.700 0.165 0.000 2.646 200 S HA 0.234 4.709 4.470 0.008 0.000 0.282 200 S C -2.538 172.178 174.600 0.193 0.000 1.086 200 S CA -1.002 57.285 58.200 0.144 0.000 0.846 200 S CB 1.223 64.496 63.200 0.122 0.000 1.070 200 S HN 0.280 nan 8.310 nan 0.000 0.452 201 P HA 0.252 nan 4.420 nan 0.000 0.237 201 P C 0.874 178.096 177.300 -0.130 0.000 1.178 201 P CA 1.344 64.463 63.100 0.032 0.000 0.766 201 P CB -0.525 31.178 31.700 0.004 0.000 0.876 202 G N 0.104 108.660 108.800 -0.407 0.000 2.712 202 G HA2 -0.130 3.835 3.960 0.008 0.000 0.686 202 G HA3 -0.130 3.835 3.960 0.008 0.000 0.686 202 G C -0.580 174.083 174.900 -0.394 0.000 1.321 202 G CA -0.446 44.111 45.100 -0.904 0.000 0.813 202 G HN 0.266 nan 8.290 nan 0.000 0.599 203 V N 0.723 120.447 119.914 -0.316 0.000 2.521 203 V HA 0.421 4.546 4.120 0.008 0.000 0.286 203 V C 1.668 177.729 176.094 -0.054 0.000 1.034 203 V CA 0.960 63.182 62.300 -0.129 0.000 1.045 203 V CB -0.247 31.530 31.823 -0.077 0.000 0.974 203 V HN 2.519 nan 8.190 nan 0.000 0.480 204 c N 3.369 121.955 118.600 -0.024 0.000 4.417 204 c HA -0.108 4.467 4.570 0.008 0.000 0.284 204 c C 1.650 175.723 174.090 -0.027 0.000 1.379 204 c CA 0.652 56.987 56.329 0.011 0.000 1.918 204 c CB -2.655 39.915 42.510 0.100 0.000 1.280 204 c HN 2.777 nan 8.230 nan 0.000 0.783 205 G N -0.777 107.989 108.800 -0.057 0.000 2.160 205 G HA2 -0.245 3.720 3.960 0.008 0.000 0.244 205 G HA3 -0.245 3.720 3.960 0.008 0.000 0.244 205 G C 0.396 175.282 174.900 -0.024 0.000 1.022 205 G CA 0.444 45.518 45.100 -0.043 0.000 0.741 205 G HN 1.080 nan 8.290 nan 0.000 0.508 206 L N -0.828 120.356 121.223 -0.065 0.000 2.265 206 L HA 0.121 4.466 4.340 0.008 0.000 0.215 206 L C 2.185 179.178 176.870 0.206 0.000 1.117 206 L CA 1.777 56.633 54.840 0.027 0.000 0.782 206 L CB -0.304 41.760 42.059 0.008 0.000 0.914 206 L HN 0.398 nan 8.230 nan 0.000 0.441 207 Y N -1.083 119.230 120.300 0.022 0.000 2.466 207 Y HA 0.123 4.677 4.550 0.007 0.000 0.272 207 Y C 2.049 177.949 175.900 0.001 0.000 1.169 207 Y CA -0.376 57.729 58.100 0.008 0.000 1.285 207 Y CB -0.682 37.779 38.460 0.001 0.000 1.078 207 Y HN 0.209 nan 8.280 nan 0.000 0.523 208 K N -0.007 120.483 120.400 0.151 0.000 2.209 208 K HA -0.028 4.296 4.320 0.008 0.000 0.204 208 K C 0.432 177.071 176.600 0.066 0.000 1.048 208 K CA 1.111 57.452 56.287 0.090 0.000 0.940 208 K CB 0.129 32.667 32.500 0.064 0.000 0.729 208 K HN -0.012 nan 8.250 nan 0.000 0.451 209 S N 0.452 116.193 115.700 0.068 0.000 2.392 209 S HA 0.194 4.669 4.470 0.008 0.000 0.246 209 S C -1.639 172.995 174.600 0.057 0.000 0.999 209 S CA -0.667 57.567 58.200 0.056 0.000 1.059 209 S CB 0.902 64.184 63.200 0.138 0.000 1.194 209 S HN 0.042 nan 8.310 nan 0.000 0.421 210 S N 3.624 119.262 115.700 -0.103 0.000 2.500 210 S HA 0.831 5.306 4.470 0.008 0.000 0.301 210 S C -1.589 172.812 174.600 -0.331 0.000 1.092 210 S CA -0.476 57.685 58.200 -0.065 0.000 1.030 210 S CB 0.997 64.190 63.200 -0.012 0.000 1.031 210 S HN 0.642 nan 8.310 nan 0.000 0.483 211 Y N 0.942 121.283 120.300 0.069 0.000 2.581 211 Y HA 0.661 5.217 4.550 0.010 0.000 0.345 211 Y C -0.697 175.263 175.900 0.101 0.000 1.036 211 Y CA -1.115 56.990 58.100 0.008 0.000 1.042 211 Y CB 1.575 39.999 38.460 -0.059 0.000 1.289 211 Y HN 0.791 nan 8.280 nan 0.000 0.471 212 Y N -0.582 119.806 120.300 0.146 0.000 2.581 212 Y HA 0.818 5.372 4.550 0.007 0.000 0.337 212 Y C -3.518 172.415 175.900 0.054 0.000 1.108 212 Y CA -3.145 54.993 58.100 0.064 0.000 1.033 212 Y CB 1.563 40.030 38.460 0.012 0.000 1.318 212 Y HN 0.224 nan 8.280 nan 0.000 0.459 213 P HA 0.291 nan 4.420 nan 0.000 0.290 213 P C -0.727 176.648 177.300 0.125 0.000 1.275 213 P CA -0.243 62.892 63.100 0.058 0.000 0.841 213 P CB 2.086 33.812 31.700 0.042 0.000 1.042 214 T N -0.645 113.951 114.554 0.069 0.000 2.945 214 T HA 0.644 4.998 4.350 0.008 0.000 0.286 214 T C -0.516 174.209 174.700 0.041 0.000 1.025 214 T CA -0.793 61.362 62.100 0.092 0.000 1.039 214 T CB 1.744 70.660 68.868 0.080 0.000 1.068 214 T HN 0.461 nan 8.240 nan 0.000 0.497 215 K N 1.362 121.781 120.400 0.032 0.000 2.550 215 K HA 0.312 4.637 4.320 0.008 0.000 0.252 215 K C -0.515 176.091 176.600 0.010 0.000 0.943 215 K CA -0.646 55.648 56.287 0.012 0.000 0.806 215 K CB 1.707 34.206 32.500 -0.000 0.000 1.289 215 K HN 0.838 nan 8.250 nan 0.000 0.435 216 N N 0.000 118.704 118.700 0.006 0.000 1.763 216 N HA 0.000 4.745 4.740 0.008 0.000 0.220 216 N CA 0.000 53.054 53.050 0.006 0.000 0.885 216 N CB 0.000 38.489 38.487 0.003 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667