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 1m78_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 6.381 127.605 121.223 0.001 0.000 2.282 2 L HA 0.588 4.945 4.340 0.029 0.000 0.288 2 L C -0.210 176.663 176.870 0.005 0.000 1.033 2 L CA 0.355 55.197 54.840 0.003 0.000 0.807 2 L CB 0.998 43.058 42.059 0.002 0.000 1.209 2 L HN 0.759 nan 8.230 nan 0.000 0.423 3 K N 3.782 124.187 120.400 0.008 0.000 3.540 3 K HA -0.152 4.185 4.320 0.029 0.000 0.274 3 K C -2.190 174.418 176.600 0.013 0.000 0.890 3 K CA 0.467 56.760 56.287 0.011 0.000 0.701 3 K CB -1.830 30.676 32.500 0.009 0.000 1.523 3 K HN 0.619 nan 8.250 nan 0.000 0.450 4 P HA 0.092 nan 4.420 nan 0.000 0.272 4 P C -0.006 177.308 177.300 0.024 0.000 1.230 4 P CA -0.293 62.811 63.100 0.008 0.000 0.788 4 P CB 0.613 32.310 31.700 -0.004 0.000 0.949 5 N N 0.173 118.893 118.700 0.033 0.000 2.520 5 N HA 0.249 5.006 4.740 0.029 0.000 0.273 5 N C -0.378 175.167 175.510 0.057 0.000 1.155 5 N CA -0.122 52.977 53.050 0.081 0.000 0.967 5 N CB 0.705 39.271 38.487 0.132 0.000 1.092 5 N HN 0.144 nan 8.380 nan 0.000 0.457 6 V N 0.458 120.427 119.914 0.092 0.000 2.769 6 V HA 0.766 4.903 4.120 0.029 0.000 0.312 6 V C -0.152 176.014 176.094 0.121 0.000 1.061 6 V CA -0.993 61.336 62.300 0.049 0.000 0.931 6 V CB 1.790 33.649 31.823 0.060 0.000 1.010 6 V HN 0.771 nan 8.190 nan 0.000 0.433 7 A N 4.182 127.028 122.820 0.043 0.000 2.350 7 A HA 0.880 5.217 4.320 0.029 0.000 0.324 7 A C -0.853 176.865 177.584 0.223 0.000 1.118 7 A CA -0.575 51.555 52.037 0.156 0.000 0.783 7 A CB 0.921 19.996 19.000 0.126 0.000 1.236 7 A HN 0.754 nan 8.150 nan 0.000 0.457 8 I N 2.085 122.779 120.570 0.207 0.000 2.385 8 I HA 0.410 4.597 4.170 0.029 0.000 0.294 8 I C -0.379 175.914 176.117 0.295 0.000 0.988 8 I CA -0.277 61.178 61.300 0.258 0.000 1.265 8 I CB 1.391 39.457 38.000 0.110 0.000 1.388 8 I HN 0.652 nan 8.210 nan 0.000 0.480 9 I N 7.544 128.355 120.570 0.401 0.000 2.466 9 I HA 0.667 4.854 4.170 0.029 0.000 0.289 9 I C -1.490 174.802 176.117 0.293 0.000 1.026 9 I CA -0.434 61.075 61.300 0.350 0.000 1.078 9 I CB 1.610 39.854 38.000 0.407 0.000 1.249 9 I HN 0.382 nan 8.210 nan 0.000 0.429 10 V N 6.390 126.389 119.914 0.142 0.000 3.178 10 V HA 0.873 5.010 4.120 0.029 0.000 0.302 10 V C -1.388 174.732 176.094 0.043 0.000 1.262 10 V CA -0.212 62.101 62.300 0.023 0.000 1.030 10 V CB 2.248 33.825 31.823 -0.410 0.000 1.074 10 V HN 0.875 nan 8.190 nan 0.000 0.438 11 A N 3.801 126.654 122.820 0.056 0.000 2.287 11 A HA 1.015 5.352 4.320 0.029 0.000 0.317 11 A C -0.242 177.389 177.584 0.079 0.000 1.220 11 A CA 0.089 52.154 52.037 0.047 0.000 0.835 11 A CB 1.217 20.272 19.000 0.090 0.000 1.180 11 A HN 2.123 nan 8.150 nan 0.000 0.500 12 A N 1.924 124.717 122.820 -0.045 0.000 2.435 12 A HA 0.694 5.031 4.320 0.029 0.000 0.304 12 A C -1.141 176.372 177.584 -0.119 0.000 1.064 12 A CA -0.539 51.489 52.037 -0.014 0.000 0.727 12 A CB 1.172 20.113 19.000 -0.098 0.000 1.284 12 A HN 1.437 nan 8.150 nan 0.000 0.415 13 L N 1.857 123.064 121.223 -0.026 0.000 2.281 13 L HA 0.382 4.739 4.340 0.029 0.000 0.285 13 L C 0.187 177.083 176.870 0.044 0.000 1.074 13 L CA 0.111 54.926 54.840 -0.041 0.000 0.817 13 L CB 0.383 42.501 42.059 0.098 0.000 1.168 13 L HN 0.649 nan 8.230 nan 0.000 0.434 14 K N 6.613 127.031 120.400 0.030 0.000 2.202 14 K HA 0.296 4.633 4.320 0.029 0.000 0.264 14 K C -1.749 174.892 176.600 0.069 0.000 1.010 14 K CA -1.277 55.039 56.287 0.049 0.000 0.940 14 K CB 0.705 33.230 32.500 0.043 0.000 0.983 14 K HN 0.494 nan 8.250 nan 0.000 0.475 15 P HA 0.059 nan 4.420 nan 0.000 0.252 15 P C 0.566 177.890 177.300 0.041 0.000 1.218 15 P CA 0.377 63.505 63.100 0.046 0.000 0.807 15 P CB 0.371 32.093 31.700 0.036 0.000 1.072 16 A N 0.639 123.500 122.820 0.068 0.000 2.119 16 A HA 0.091 4.428 4.320 0.029 0.000 0.216 16 A C 1.191 178.864 177.584 0.150 0.000 1.152 16 A CA 0.318 52.399 52.037 0.073 0.000 0.708 16 A CB -1.091 17.971 19.000 0.104 0.000 0.805 16 A HN 0.165 nan 8.150 nan 0.000 0.460 17 L N -1.876 119.421 121.223 0.123 0.000 3.548 17 L HA -0.180 4.177 4.340 0.029 0.000 0.443 17 L C 0.807 177.768 176.870 0.153 0.000 1.286 17 L CA -0.263 54.612 54.840 0.058 0.000 0.863 17 L CB -2.409 39.597 42.059 -0.087 0.000 1.734 17 L HN 0.452 nan 8.230 nan 0.000 0.873 18 G N 0.745 109.676 108.800 0.219 0.000 2.442 18 G HA2 0.491 4.468 3.960 0.029 0.000 0.249 18 G HA3 0.491 4.468 3.960 0.029 0.000 0.249 18 G C 0.858 175.752 174.900 -0.010 0.000 1.263 18 G CA 0.118 45.176 45.100 -0.069 0.000 0.846 18 G HN 0.644 nan 8.290 nan 0.000 0.555 19 I N -0.494 119.969 120.570 -0.179 0.000 4.557 19 I HA 0.564 4.752 4.170 0.029 0.000 0.333 19 I C 0.588 176.526 176.117 -0.299 0.000 1.332 19 I CA -0.161 61.075 61.300 -0.108 0.000 1.240 19 I CB 0.815 38.782 38.000 -0.056 0.000 1.312 19 I HN 0.654 nan 8.210 nan 0.000 0.457 20 G N 0.414 109.003 108.800 -0.352 0.000 2.559 20 G HA2 0.501 4.478 3.960 0.029 0.000 0.291 20 G HA3 0.501 4.478 3.960 0.029 0.000 0.291 20 G C -2.540 172.238 174.900 -0.202 0.000 1.424 20 G CA -0.569 44.337 45.100 -0.322 0.000 0.786 20 G HN 0.104 nan 8.290 nan 0.000 0.485 21 Y N 0.121 120.242 120.300 -0.299 0.000 2.313 21 Y HA 0.432 4.999 4.550 0.028 0.000 0.320 21 Y C 0.413 176.213 175.900 -0.168 0.000 1.171 21 Y CA 0.493 58.462 58.100 -0.219 0.000 1.093 21 Y CB 1.312 39.649 38.460 -0.204 0.000 1.224 21 Y HN 1.688 nan 8.280 nan 0.000 0.421 22 K N 3.093 123.100 120.400 -0.655 0.000 3.156 22 K HA -0.040 4.297 4.320 0.029 0.000 0.266 22 K C 1.151 177.594 176.600 -0.262 0.000 0.966 22 K CA 1.754 57.748 56.287 -0.489 0.000 0.719 22 K CB -2.582 29.531 32.500 -0.645 0.000 1.333 22 K HN 2.509 nan 8.250 nan 0.000 0.468 23 G N -2.000 106.675 108.800 -0.210 0.000 2.179 23 G HA2 -0.148 3.829 3.960 0.029 0.000 0.260 23 G HA3 -0.148 3.829 3.960 0.029 0.000 0.260 23 G C 0.156 174.970 174.900 -0.145 0.000 0.977 23 G CA 1.276 46.285 45.100 -0.152 0.000 0.641 23 G HN 2.108 nan 8.290 nan 0.000 0.533 24 K N -0.579 119.725 120.400 -0.161 0.000 2.395 24 K HA 0.861 5.199 4.320 0.029 0.000 0.245 24 K C -0.009 176.431 176.600 -0.267 0.000 1.017 24 K CA -1.419 54.763 56.287 -0.174 0.000 0.852 24 K CB 0.719 33.141 32.500 -0.131 0.000 1.311 24 K HN 0.096 nan 8.250 nan 0.000 0.452 25 M N 1.673 121.060 119.600 -0.354 0.000 2.235 25 M HA 0.233 4.730 4.480 0.029 0.000 0.351 25 M C -1.633 174.235 176.300 -0.720 0.000 1.178 25 M CA -1.766 53.132 55.300 -0.671 0.000 1.143 25 M CB 0.898 33.064 32.600 -0.722 0.000 1.530 25 M HN 0.487 nan 8.290 nan 0.000 0.461 26 P HA 0.049 nan 4.420 nan 0.000 0.249 26 P C -1.559 175.533 177.300 -0.347 0.000 1.241 26 P CA 0.538 63.278 63.100 -0.600 0.000 0.781 26 P CB -0.248 31.138 31.700 -0.523 0.000 1.088 27 W N -1.827 119.362 121.300 -0.186 0.000 3.005 27 W HA 0.582 5.259 4.660 0.029 0.000 0.343 27 W C -1.244 175.160 176.519 -0.192 0.000 1.243 27 W CA -1.315 55.874 57.345 -0.261 0.000 1.186 27 W CB 0.815 29.852 29.460 -0.704 0.000 1.453 27 W HN -0.420 nan 8.180 nan 0.000 0.575 28 R N 2.351 122.944 120.500 0.155 0.000 2.467 28 R HA 0.529 4.886 4.340 0.029 0.000 0.299 28 R C -1.814 174.549 176.300 0.106 0.000 1.120 28 R CA -0.548 55.612 56.100 0.100 0.000 0.940 28 R CB 0.548 30.883 30.300 0.059 0.000 1.161 28 R HN 0.766 nan 8.270 nan 0.000 0.506 29 L N 5.630 126.901 121.223 0.080 0.000 2.301 29 L HA 0.455 4.812 4.340 0.029 0.000 0.278 29 L C 1.382 178.299 176.870 0.078 0.000 1.022 29 L CA -0.690 54.160 54.840 0.017 0.000 0.854 29 L CB 1.574 43.460 42.059 -0.288 0.000 1.226 29 L HN 0.565 nan 8.230 nan 0.000 0.429 30 R N 1.466 122.037 120.500 0.118 0.000 2.083 30 R HA -0.152 4.206 4.340 0.029 0.000 0.237 30 R C 1.696 178.089 176.300 0.155 0.000 1.137 30 R CA 1.584 57.754 56.100 0.117 0.000 0.951 30 R CB -0.024 30.335 30.300 0.099 0.000 0.851 30 R HN 0.521 nan 8.270 nan 0.000 0.434 31 K N 0.163 120.695 120.400 0.219 0.000 2.097 31 K HA -0.131 4.206 4.320 0.029 0.000 0.205 31 K C 2.078 178.888 176.600 0.350 0.000 1.050 31 K CA 0.774 57.224 56.287 0.272 0.000 0.938 31 K CB 0.006 32.676 32.500 0.284 0.000 0.718 31 K HN 0.117 nan 8.250 nan 0.000 0.442 32 E N 1.416 121.813 120.200 0.329 0.000 2.072 32 E HA -0.146 4.221 4.350 0.029 0.000 0.191 32 E C 1.942 178.717 176.600 0.292 0.000 0.985 32 E CA 1.033 57.608 56.400 0.292 0.000 0.801 32 E CB -0.047 29.587 29.700 -0.109 0.000 0.750 32 E HN 0.279 nan 8.360 nan 0.000 0.452 33 I N 0.335 121.026 120.570 0.201 0.000 2.208 33 I HA -0.292 3.896 4.170 0.029 0.000 0.245 33 I C 2.870 179.131 176.117 0.240 0.000 1.097 33 I CA 1.182 62.607 61.300 0.208 0.000 1.363 33 I CB -0.349 37.722 38.000 0.119 0.000 1.051 33 I HN 0.035 nan 8.210 nan 0.000 0.413 34 R N 0.204 120.819 120.500 0.192 0.000 2.081 34 R HA -0.245 4.112 4.340 0.029 0.000 0.235 34 R C 2.548 178.930 176.300 0.138 0.000 1.131 34 R CA 1.799 57.983 56.100 0.141 0.000 0.960 34 R CB -0.491 29.885 30.300 0.128 0.000 0.856 34 R HN 0.381 nan 8.270 nan 0.000 0.436 35 Y N 0.147 120.481 120.300 0.057 0.000 2.097 35 Y HA -0.317 4.250 4.550 0.029 0.000 0.282 35 Y C 1.920 177.783 175.900 -0.062 0.000 1.152 35 Y CA 2.098 60.160 58.100 -0.063 0.000 1.136 35 Y CB -0.576 37.767 38.460 -0.195 0.000 0.975 35 Y HN 0.155 nan 8.280 nan 0.000 0.498 36 F N 1.526 121.455 119.950 -0.035 0.000 2.065 36 F HA -0.311 4.233 4.527 0.028 0.000 0.298 36 F C 2.585 178.248 175.800 -0.229 0.000 1.112 36 F CA 2.569 60.474 58.000 -0.158 0.000 1.212 36 F CB -0.566 38.438 39.000 0.007 0.000 0.975 36 F HN 0.054 nan 8.300 nan 0.000 0.476 37 K N 0.179 120.389 120.400 -0.318 0.000 2.009 37 K HA -0.242 4.095 4.320 0.029 0.000 0.210 37 K C 1.779 178.160 176.600 -0.364 0.000 1.049 37 K CA 2.218 58.292 56.287 -0.354 0.000 0.929 37 K CB -0.493 31.942 32.500 -0.108 0.000 0.714 37 K HN 0.286 nan 8.250 nan 0.000 0.440 38 D N 0.304 120.534 120.400 -0.284 0.000 2.117 38 D HA -0.121 4.536 4.640 0.029 0.000 0.198 38 D C 2.043 178.135 176.300 -0.347 0.000 0.982 38 D CA 1.083 54.931 54.000 -0.253 0.000 0.828 38 D CB -0.193 40.502 40.800 -0.175 0.000 0.967 38 D HN 0.073 nan 8.370 nan 0.000 0.464 39 V N 1.170 120.764 119.914 -0.534 0.000 2.358 39 V HA -0.204 3.934 4.120 0.029 0.000 0.246 39 V C 2.647 178.379 176.094 -0.604 0.000 1.047 39 V CA 2.156 64.131 62.300 -0.542 0.000 1.035 39 V CB -0.986 30.389 31.823 -0.747 0.000 0.658 39 V HN 0.371 nan 8.190 nan 0.000 0.452 40 T N -1.849 112.201 114.554 -0.840 0.000 3.055 40 T HA -0.122 4.246 4.350 0.029 0.000 0.265 40 T C 1.670 176.130 174.700 -0.400 0.000 1.111 40 T CA 1.573 63.122 62.100 -0.918 0.000 1.118 40 T CB -0.365 67.865 68.868 -1.063 0.000 0.909 40 T HN 0.640 nan 8.240 nan 0.000 0.501 41 T N -0.760 113.606 114.554 -0.314 0.000 3.033 41 T HA 0.258 4.626 4.350 0.029 0.000 0.248 41 T C 1.130 175.772 174.700 -0.096 0.000 1.040 41 T CA -0.486 61.517 62.100 -0.163 0.000 1.133 41 T CB -0.142 68.637 68.868 -0.149 0.000 0.895 41 T HN 0.210 nan 8.240 nan 0.000 0.465 42 R N 3.079 123.513 120.500 -0.110 0.000 2.537 42 R HA 0.409 4.767 4.340 0.029 0.000 0.280 42 R C 0.201 176.480 176.300 -0.036 0.000 1.058 42 R CA 0.342 56.402 56.100 -0.067 0.000 1.057 42 R CB 0.380 30.637 30.300 -0.073 0.000 0.973 42 R HN 0.631 nan 8.270 nan 0.000 0.438 43 T N -2.599 111.936 114.554 -0.032 0.000 2.901 43 T HA 0.340 4.707 4.350 0.029 0.000 0.293 43 T C 0.968 175.646 174.700 -0.036 0.000 1.084 43 T CA -0.588 61.494 62.100 -0.029 0.000 1.008 43 T CB 2.005 70.862 68.868 -0.018 0.000 1.170 43 T HN 0.605 nan 8.240 nan 0.000 0.509 44 T N -3.002 111.527 114.554 -0.042 0.000 3.026 44 T HA 0.418 4.786 4.350 0.029 0.000 0.245 44 T C 1.044 175.726 174.700 -0.031 0.000 1.004 44 T CA 0.594 62.671 62.100 -0.040 0.000 1.069 44 T CB -0.614 68.224 68.868 -0.051 0.000 1.005 44 T HN 1.022 nan 8.240 nan 0.000 0.472 45 K N 2.805 123.186 120.400 -0.032 0.000 2.219 45 K HA 0.518 4.855 4.320 0.029 0.000 0.258 45 K C -1.164 175.425 176.600 -0.019 0.000 1.008 45 K CA -1.063 55.209 56.287 -0.025 0.000 0.928 45 K CB -1.051 31.434 32.500 -0.025 0.000 0.983 45 K HN 0.307 nan 8.250 nan 0.000 0.484 46 P HA -0.145 nan 4.420 nan 0.000 0.210 46 P C -0.135 177.159 177.300 -0.010 0.000 1.192 46 P CA 1.090 64.183 63.100 -0.012 0.000 0.913 46 P CB 0.226 31.920 31.700 -0.010 0.000 0.774 47 N N 0.357 119.051 118.700 -0.009 0.000 2.714 47 N HA 0.109 4.867 4.740 0.029 0.000 0.298 47 N C 0.174 175.680 175.510 -0.006 0.000 1.298 47 N CA 0.150 53.196 53.050 -0.007 0.000 1.007 47 N CB 0.394 38.877 38.487 -0.006 0.000 1.318 47 N HN 0.359 nan 8.380 nan 0.000 0.516 48 T N -1.573 112.976 114.554 -0.008 0.000 2.940 48 T HA 0.690 5.057 4.350 0.029 0.000 0.288 48 T C 0.041 174.740 174.700 -0.002 0.000 1.045 48 T CA -0.869 61.228 62.100 -0.006 0.000 1.018 48 T CB 2.455 71.317 68.868 -0.011 0.000 1.151 48 T HN 0.283 nan 8.240 nan 0.000 0.529 49 R N 0.237 120.739 120.500 0.005 0.000 2.817 49 R HA 0.615 4.972 4.340 0.029 0.000 0.268 49 R C -1.207 175.111 176.300 0.030 0.000 1.027 49 R CA -1.081 55.027 56.100 0.014 0.000 0.928 49 R CB 0.889 31.199 30.300 0.016 0.000 1.228 49 R HN 0.501 nan 8.270 nan 0.000 0.469 50 N N -0.524 118.208 118.700 0.054 0.000 2.476 50 N HA 0.564 5.321 4.740 0.029 0.000 0.276 50 N C -1.069 174.507 175.510 0.109 0.000 1.204 50 N CA -0.444 52.671 53.050 0.108 0.000 0.974 50 N CB 1.801 40.423 38.487 0.225 0.000 1.204 50 N HN 0.707 nan 8.380 nan 0.000 0.543 51 A N 0.030 122.931 122.820 0.135 0.000 2.342 51 A HA 0.609 4.946 4.320 0.029 0.000 0.323 51 A C -0.491 177.213 177.584 0.200 0.000 1.125 51 A CA -0.698 51.413 52.037 0.122 0.000 0.785 51 A CB 0.724 19.768 19.000 0.073 0.000 1.221 51 A HN 0.405 nan 8.150 nan 0.000 0.463 52 V N 0.841 120.865 119.914 0.182 0.000 2.448 52 V HA 0.791 4.928 4.120 0.029 0.000 0.295 52 V C -0.390 175.809 176.094 0.175 0.000 1.025 52 V CA -0.697 61.738 62.300 0.226 0.000 0.859 52 V CB 0.733 32.685 31.823 0.216 0.000 0.988 52 V HN 1.105 nan 8.190 nan 0.000 0.431 53 I N 4.703 125.380 120.570 0.177 0.000 2.441 53 I HA 0.903 5.090 4.170 0.029 0.000 0.295 53 I C -0.376 175.805 176.117 0.107 0.000 0.994 53 I CA -0.813 60.556 61.300 0.115 0.000 1.144 53 I CB 1.808 39.860 38.000 0.086 0.000 1.314 53 I HN 1.039 nan 8.210 nan 0.000 0.445 54 M N 4.471 124.115 119.600 0.074 0.000 2.569 54 M HA 0.812 5.309 4.480 0.029 0.000 0.279 54 M C -0.275 176.034 176.300 0.014 0.000 1.253 54 M CA -0.745 54.585 55.300 0.049 0.000 0.867 54 M CB 1.496 34.172 32.600 0.126 0.000 1.727 54 M HN 0.756 nan 8.290 nan 0.000 0.467 55 G N 0.691 109.477 108.800 -0.024 0.000 2.539 55 G HA2 0.287 4.264 3.960 0.029 0.000 0.258 55 G HA3 0.287 4.264 3.960 0.029 0.000 0.258 55 G C 0.287 175.194 174.900 0.011 0.000 1.202 55 G CA -0.561 44.516 45.100 -0.039 0.000 0.851 55 G HN 1.007 nan 8.290 nan 0.000 0.556 56 R N 0.411 120.890 120.500 -0.036 0.000 2.105 56 R HA -0.097 4.260 4.340 0.029 0.000 0.239 56 R C 2.220 178.577 176.300 0.094 0.000 1.135 56 R CA 1.635 57.746 56.100 0.019 0.000 0.967 56 R CB -0.188 30.037 30.300 -0.125 0.000 0.861 56 R HN 0.601 nan 8.270 nan 0.000 0.442 57 K N -0.756 119.659 120.400 0.024 0.000 2.057 57 K HA -0.075 4.262 4.320 0.029 0.000 0.207 57 K C 2.062 178.684 176.600 0.037 0.000 1.049 57 K CA 1.971 58.268 56.287 0.017 0.000 0.931 57 K CB -0.128 32.356 32.500 -0.027 0.000 0.714 57 K HN 0.175 nan 8.250 nan 0.000 0.440 58 T N 0.874 115.451 114.554 0.038 0.000 2.684 58 T HA -0.217 4.150 4.350 0.029 0.000 0.267 58 T C 1.225 176.005 174.700 0.133 0.000 1.036 58 T CA 1.271 63.399 62.100 0.046 0.000 1.148 58 T CB -0.351 68.522 68.868 0.008 0.000 0.863 58 T HN 0.461 nan 8.240 nan 0.000 0.436 59 W N 2.160 123.463 121.300 0.004 0.000 2.317 59 W HA -0.193 4.484 4.660 0.028 0.000 0.318 59 W C 1.841 178.379 176.519 0.032 0.000 1.227 59 W CA 1.616 58.984 57.345 0.038 0.000 1.269 59 W CB -0.238 29.262 29.460 0.067 0.000 1.155 59 W HN 0.422 nan 8.180 nan 0.000 0.484 60 E N 0.119 120.398 120.200 0.132 0.000 2.265 60 E HA -0.201 4.167 4.350 0.029 0.000 0.196 60 E C 2.238 178.793 176.600 -0.076 0.000 0.996 60 E CA 1.676 58.074 56.400 -0.003 0.000 0.832 60 E CB -0.302 29.440 29.700 0.070 0.000 0.756 60 E HN 0.237 nan 8.360 nan 0.000 0.491 61 S N 0.522 116.191 115.700 -0.052 0.000 2.489 61 S HA -0.026 4.461 4.470 0.029 0.000 0.228 61 S C 0.936 175.488 174.600 -0.080 0.000 0.995 61 S CA 0.030 58.193 58.200 -0.062 0.000 0.934 61 S CB -0.305 62.863 63.200 -0.053 0.000 0.771 61 S HN 0.063 nan 8.310 nan 0.000 0.522 62 I N 2.913 123.406 120.570 -0.128 0.000 2.416 62 I HA 0.322 4.509 4.170 0.029 0.000 0.288 62 I C -2.505 173.518 176.117 -0.157 0.000 1.051 62 I CA -2.657 58.573 61.300 -0.116 0.000 1.375 62 I CB 0.652 38.549 38.000 -0.172 0.000 1.407 62 I HN -0.044 nan 8.210 nan 0.000 0.516 63 P HA -0.063 nan 4.420 nan 0.000 0.262 63 P C 0.404 177.533 177.300 -0.286 0.000 1.182 63 P CA -0.099 62.907 63.100 -0.158 0.000 0.761 63 P CB 0.461 32.086 31.700 -0.125 0.000 0.795 64 Q N 3.362 122.991 119.800 -0.285 0.000 2.197 64 Q HA -0.269 4.089 4.340 0.029 0.000 0.207 64 Q C 0.784 176.610 176.000 -0.291 0.000 0.984 64 Q CA 1.704 57.342 55.803 -0.275 0.000 0.869 64 Q CB -0.591 28.036 28.738 -0.185 0.000 0.906 64 Q HN 0.292 nan 8.270 nan 0.000 0.426 65 K N 0.328 120.474 120.400 -0.423 0.000 2.283 65 K HA -0.040 4.297 4.320 0.029 0.000 0.202 65 K C 0.807 177.174 176.600 -0.388 0.000 1.048 65 K CA 1.035 57.041 56.287 -0.469 0.000 0.948 65 K CB -0.028 32.040 32.500 -0.719 0.000 0.742 65 K HN 0.289 nan 8.250 nan 0.000 0.458 66 F N 1.380 121.273 119.950 -0.095 0.000 2.641 66 F HA 0.234 4.779 4.527 0.029 0.000 0.302 66 F C 0.293 176.024 175.800 -0.115 0.000 1.098 66 F CA -0.813 57.137 58.000 -0.084 0.000 1.318 66 F CB -0.240 38.721 39.000 -0.065 0.000 1.035 66 F HN -0.104 nan 8.300 nan 0.000 0.551 67 R N 0.523 120.981 120.500 -0.071 0.000 2.750 67 R HA 0.639 4.996 4.340 0.029 0.000 0.281 67 R C -3.159 173.128 176.300 -0.021 0.000 0.972 67 R CA -1.800 54.191 56.100 -0.182 0.000 0.912 67 R CB 1.126 30.990 30.300 -0.727 0.000 1.187 67 R HN -0.203 nan 8.270 nan 0.000 0.464 68 P HA 0.132 nan 4.420 nan 0.000 0.274 68 P C -0.257 177.146 177.300 0.172 0.000 1.246 68 P CA -0.552 62.725 63.100 0.294 0.000 0.795 68 P CB 0.644 32.557 31.700 0.355 0.000 1.006 69 L N 2.486 123.835 121.223 0.209 0.000 2.462 69 L HA 0.162 4.520 4.340 0.029 0.000 0.272 69 L C -1.580 175.353 176.870 0.105 0.000 1.166 69 L CA -1.621 53.302 54.840 0.139 0.000 0.880 69 L CB -0.301 41.854 42.059 0.160 0.000 1.142 69 L HN 0.273 nan 8.230 nan 0.000 0.473 70 P HA 0.019 nan 4.420 nan 0.000 0.272 70 P C -0.449 176.866 177.300 0.026 0.000 1.223 70 P CA -0.031 63.099 63.100 0.050 0.000 0.784 70 P CB 0.804 32.528 31.700 0.041 0.000 0.923 71 D N -1.191 119.223 120.400 0.023 0.000 3.046 71 D HA -0.169 4.488 4.640 0.029 0.000 0.210 71 D C 0.003 176.308 176.300 0.009 0.000 1.124 71 D CA 1.256 55.260 54.000 0.008 0.000 0.986 71 D CB -1.021 39.772 40.800 -0.013 0.000 1.118 71 D HN 0.577 nan 8.370 nan 0.000 0.416 72 R N -0.405 120.112 120.500 0.028 0.000 2.725 72 R HA 0.553 4.911 4.340 0.029 0.000 0.277 72 R C -0.599 175.739 176.300 0.063 0.000 0.987 72 R CA -1.000 55.125 56.100 0.041 0.000 0.901 72 R CB 1.763 32.085 30.300 0.037 0.000 1.207 72 R HN -0.036 nan 8.270 nan 0.000 0.463 73 L N 2.363 123.622 121.223 0.060 0.000 2.418 73 L HA 0.201 4.558 4.340 0.029 0.000 0.274 73 L C -0.641 176.275 176.870 0.077 0.000 1.135 73 L CA 0.502 55.376 54.840 0.057 0.000 0.870 73 L CB 0.200 42.283 42.059 0.040 0.000 1.154 73 L HN 0.514 nan 8.230 nan 0.000 0.462 74 N N 6.599 125.347 118.700 0.079 0.000 2.438 74 N HA 0.433 5.191 4.740 0.029 0.000 0.282 74 N C -1.005 174.503 175.510 -0.003 0.000 1.037 74 N CA -0.482 52.622 53.050 0.090 0.000 0.942 74 N CB 1.518 40.114 38.487 0.182 0.000 1.136 74 N HN 0.522 nan 8.380 nan 0.000 0.481 75 I N 3.217 123.792 120.570 0.008 0.000 2.418 75 I HA 0.378 4.565 4.170 0.029 0.000 0.287 75 I C -0.809 175.281 176.117 -0.046 0.000 1.008 75 I CA -0.737 60.550 61.300 -0.022 0.000 1.104 75 I CB 1.527 39.539 38.000 0.020 0.000 1.264 75 I HN 0.285 nan 8.210 nan 0.000 0.438 76 I N 7.008 127.517 120.570 -0.103 0.000 2.378 76 I HA 0.395 4.582 4.170 0.029 0.000 0.291 76 I C -0.402 175.720 176.117 0.008 0.000 0.992 76 I CA -0.205 61.030 61.300 -0.108 0.000 1.154 76 I CB 1.440 39.230 38.000 -0.350 0.000 1.315 76 I HN 0.291 nan 8.210 nan 0.000 0.448 77 L N 5.037 126.246 121.223 -0.024 0.000 2.309 77 L HA 0.729 5.086 4.340 0.029 0.000 0.282 77 L C 0.063 176.801 176.870 -0.219 0.000 1.036 77 L CA -0.358 54.450 54.840 -0.054 0.000 0.806 77 L CB 1.663 43.697 42.059 -0.042 0.000 1.220 77 L HN 0.649 nan 8.230 nan 0.000 0.429 78 S N 1.623 117.098 115.700 -0.375 0.000 2.536 78 S HA 0.392 4.879 4.470 0.029 0.000 0.271 78 S C 0.470 174.858 174.600 -0.354 0.000 1.134 78 S CA -0.741 57.104 58.200 -0.593 0.000 0.897 78 S CB 1.810 64.128 63.200 -1.469 0.000 1.094 78 S HN 0.702 nan 8.310 nan 0.000 0.473 79 R N 1.458 121.813 120.500 -0.242 0.000 2.193 79 R HA -0.038 4.319 4.340 0.029 0.000 0.229 79 R C 1.978 178.204 176.300 -0.125 0.000 1.110 79 R CA 1.543 57.561 56.100 -0.137 0.000 0.988 79 R CB -0.202 30.040 30.300 -0.097 0.000 0.871 79 R HN 0.738 nan 8.270 nan 0.000 0.458 80 S N -0.778 114.803 115.700 -0.197 0.000 2.527 80 S HA 0.025 4.513 4.470 0.029 0.000 0.222 80 S C 0.202 174.803 174.600 0.003 0.000 0.985 80 S CA -0.154 57.980 58.200 -0.109 0.000 0.921 80 S CB 0.041 63.173 63.200 -0.114 0.000 0.772 80 S HN 0.051 nan 8.310 nan 0.000 0.529 81 Y N 2.633 122.891 120.300 -0.069 0.000 2.301 81 Y HA 0.586 5.153 4.550 0.029 0.000 0.325 81 Y C 0.774 176.663 175.900 -0.019 0.000 1.203 81 Y CA -1.860 56.206 58.100 -0.057 0.000 1.255 81 Y CB 0.314 38.694 38.460 -0.133 0.000 1.232 81 Y HN 0.128 nan 8.280 nan 0.000 0.501 82 E N 1.449 121.764 120.200 0.191 0.000 2.319 82 E HA 0.146 4.513 4.350 0.029 0.000 0.268 82 E C -0.579 176.071 176.600 0.083 0.000 1.050 82 E CA -0.723 55.734 56.400 0.096 0.000 0.878 82 E CB 0.532 30.268 29.700 0.060 0.000 1.066 82 E HN 0.472 nan 8.360 nan 0.000 0.406 83 N N 2.344 121.076 118.700 0.053 0.000 2.416 83 N HA 0.025 4.782 4.740 0.029 0.000 0.271 83 N C -0.282 175.234 175.510 0.010 0.000 1.245 83 N CA 0.427 53.498 53.050 0.035 0.000 0.940 83 N CB 0.422 38.925 38.487 0.026 0.000 1.175 83 N HN 0.420 nan 8.380 nan 0.000 0.483 84 E N 2.088 122.284 120.200 -0.008 0.000 2.308 84 E HA 0.349 4.716 4.350 0.029 0.000 0.275 84 E C -0.988 175.560 176.600 -0.088 0.000 0.890 84 E CA -0.616 55.752 56.400 -0.053 0.000 0.754 84 E CB 1.559 31.207 29.700 -0.086 0.000 1.207 84 E HN 0.360 nan 8.360 nan 0.000 0.426 85 I N 6.450 126.970 120.570 -0.083 0.000 2.322 85 I HA 0.120 4.307 4.170 0.029 0.000 0.292 85 I C 1.171 177.209 176.117 -0.131 0.000 1.060 85 I CA -0.032 61.213 61.300 -0.091 0.000 1.309 85 I CB 0.590 38.556 38.000 -0.057 0.000 1.415 85 I HN 0.692 nan 8.210 nan 0.000 0.492 86 I N 4.500 124.957 120.570 -0.189 0.000 2.235 86 I HA -0.118 4.069 4.170 0.029 0.000 0.241 86 I C 0.584 176.629 176.117 -0.120 0.000 1.085 86 I CA 1.188 62.362 61.300 -0.209 0.000 1.378 86 I CB -0.155 37.644 38.000 -0.335 0.000 1.076 86 I HN 0.700 nan 8.210 nan 0.000 0.415 87 D N -1.899 118.446 120.400 -0.091 0.000 2.921 87 D HA 0.041 4.698 4.640 0.029 0.000 0.329 87 D C 0.057 176.336 176.300 -0.035 0.000 1.293 87 D CA -0.533 53.438 54.000 -0.049 0.000 0.964 87 D CB 0.316 41.098 40.800 -0.031 0.000 1.435 87 D HN -0.194 nan 8.370 nan 0.000 0.548 88 D N -1.745 118.645 120.400 -0.017 0.000 2.310 88 D HA -0.024 4.633 4.640 0.029 0.000 0.212 88 D C 0.551 176.852 176.300 0.002 0.000 0.965 88 D CA 0.961 54.956 54.000 -0.008 0.000 0.879 88 D CB 0.110 40.909 40.800 -0.001 0.000 0.921 88 D HN 0.257 nan 8.370 nan 0.000 0.510 89 N N -0.801 117.905 118.700 0.009 0.000 2.227 89 N HA 0.182 4.940 4.740 0.029 0.000 0.196 89 N C -0.346 175.179 175.510 0.025 0.000 1.142 89 N CA 0.077 53.147 53.050 0.032 0.000 0.887 89 N CB 1.565 40.089 38.487 0.062 0.000 1.022 89 N HN 0.210 nan 8.380 nan 0.000 0.500 90 I N 1.271 121.828 120.570 -0.022 0.000 2.533 90 I HA 0.417 4.604 4.170 0.029 0.000 0.290 90 I C -0.838 175.203 176.117 -0.127 0.000 1.056 90 I CA -0.537 60.711 61.300 -0.087 0.000 1.057 90 I CB 2.489 40.416 38.000 -0.122 0.000 1.240 90 I HN -0.309 nan 8.210 nan 0.000 0.423 91 I N 4.682 125.182 120.570 -0.117 0.000 2.509 91 I HA 0.394 4.581 4.170 0.029 0.000 0.293 91 I C -0.540 175.554 176.117 -0.038 0.000 1.020 91 I CA -0.541 60.707 61.300 -0.087 0.000 1.088 91 I CB 2.013 39.990 38.000 -0.039 0.000 1.267 91 I HN 0.523 nan 8.210 nan 0.000 0.430 92 H N 3.889 122.826 119.070 -0.222 0.000 2.457 92 H HA 0.802 5.375 4.556 0.029 0.000 0.335 92 H C -0.650 174.645 175.328 -0.055 0.000 1.115 92 H CA -0.817 55.073 56.048 -0.263 0.000 1.219 92 H CB 2.146 31.536 29.762 -0.620 0.000 1.471 92 H HN 0.729 nan 8.280 nan 0.000 0.491 93 A N 1.106 124.026 122.820 0.168 0.000 2.612 93 A HA 0.303 4.640 4.320 0.029 0.000 0.293 93 A C 0.169 177.821 177.584 0.113 0.000 1.075 93 A CA -0.373 51.733 52.037 0.115 0.000 0.680 93 A CB 1.173 20.207 19.000 0.057 0.000 1.279 93 A HN 0.687 nan 8.150 nan 0.000 0.411 94 S N -0.616 115.121 115.700 0.061 0.000 2.539 94 S HA 0.445 4.932 4.470 0.029 0.000 0.221 94 S C 0.442 175.043 174.600 0.001 0.000 0.987 94 S CA 0.720 58.928 58.200 0.013 0.000 0.929 94 S CB -0.459 62.746 63.200 0.009 0.000 0.832 94 S HN 2.172 nan 8.310 nan 0.000 0.492 95 S N -0.175 115.533 115.700 0.013 0.000 2.550 95 S HA 0.538 5.025 4.470 0.029 0.000 0.270 95 S C 0.375 174.985 174.600 0.017 0.000 1.145 95 S CA -0.785 57.421 58.200 0.010 0.000 0.852 95 S CB 0.785 63.990 63.200 0.010 0.000 1.119 95 S HN 0.167 nan 8.310 nan 0.000 0.465 96 I N 1.191 121.772 120.570 0.018 0.000 2.163 96 I HA -0.150 4.037 4.170 0.029 0.000 0.243 96 I C 2.389 178.519 176.117 0.023 0.000 1.085 96 I CA 1.996 63.311 61.300 0.025 0.000 1.347 96 I CB -0.200 37.819 38.000 0.032 0.000 1.044 96 I HN 1.027 nan 8.210 nan 0.000 0.408 97 E N 0.090 120.302 120.200 0.020 0.000 2.110 97 E HA -0.193 4.174 4.350 0.029 0.000 0.193 97 E C 2.183 178.792 176.600 0.015 0.000 0.988 97 E CA 1.477 57.887 56.400 0.017 0.000 0.804 97 E CB 0.080 29.789 29.700 0.016 0.000 0.745 97 E HN 0.528 nan 8.360 nan 0.000 0.458 98 S N 0.350 116.059 115.700 0.015 0.000 2.368 98 S HA -0.202 4.285 4.470 0.029 0.000 0.225 98 S C 2.145 176.754 174.600 0.015 0.000 1.030 98 S CA 1.303 59.511 58.200 0.015 0.000 0.999 98 S CB -0.356 62.855 63.200 0.017 0.000 0.844 98 S HN 0.441 nan 8.310 nan 0.000 0.459 99 S N 2.380 118.091 115.700 0.019 0.000 2.383 99 S HA -0.032 4.455 4.470 0.029 0.000 0.229 99 S C 1.786 176.394 174.600 0.013 0.000 1.030 99 S CA 0.968 59.179 58.200 0.018 0.000 1.002 99 S CB -0.803 62.411 63.200 0.022 0.000 0.829 99 S HN 0.459 nan 8.310 nan 0.000 0.467 100 L N 1.614 122.846 121.223 0.014 0.000 2.275 100 L HA -0.012 4.345 4.340 0.029 0.000 0.215 100 L C 2.363 179.237 176.870 0.007 0.000 1.119 100 L CA 0.736 55.583 54.840 0.011 0.000 0.790 100 L CB -0.721 41.345 42.059 0.013 0.000 0.919 100 L HN 0.344 nan 8.230 nan 0.000 0.443 101 N N -0.045 118.659 118.700 0.007 0.000 2.309 101 N HA -0.081 4.676 4.740 0.029 0.000 0.182 101 N C 1.514 177.025 175.510 0.002 0.000 1.018 101 N CA 0.912 53.965 53.050 0.004 0.000 0.876 101 N CB 0.090 38.580 38.487 0.005 0.000 0.972 101 N HN 0.214 nan 8.380 nan 0.000 0.434 102 L N 0.675 121.899 121.223 0.002 0.000 2.554 102 L HA 0.119 4.476 4.340 0.029 0.000 0.226 102 L C 0.798 177.666 176.870 -0.003 0.000 1.137 102 L CA 0.341 55.179 54.840 -0.002 0.000 0.863 102 L CB -1.109 40.947 42.059 -0.005 0.000 0.985 102 L HN -0.091 nan 8.230 nan 0.000 0.451 103 V N -1.975 117.939 119.914 -0.000 0.000 2.630 103 V HA 0.896 5.033 4.120 0.029 0.000 0.305 103 V C -0.008 176.086 176.094 -0.001 0.000 1.046 103 V CA -0.468 61.833 62.300 0.000 0.000 0.934 103 V CB 1.919 33.744 31.823 0.004 0.000 1.003 103 V HN 0.297 nan 8.190 nan 0.000 0.451 104 S N 0.941 116.640 115.700 -0.002 0.000 2.618 104 S HA 0.703 5.190 4.470 0.029 0.000 0.277 104 S C 0.105 174.704 174.600 -0.002 0.000 1.138 104 S CA 0.409 58.607 58.200 -0.003 0.000 0.844 104 S CB 1.177 64.375 63.200 -0.004 0.000 1.127 104 S HN 2.595 nan 8.310 nan 0.000 0.474 105 D N -1.365 119.032 120.400 -0.004 0.000 2.723 105 D HA -0.020 4.638 4.640 0.029 0.000 0.236 105 D C -0.158 176.140 176.300 -0.002 0.000 1.138 105 D CA 0.986 54.984 54.000 -0.004 0.000 0.676 105 D CB -2.224 38.574 40.800 -0.004 0.000 1.069 105 D HN 1.053 nan 8.370 nan 0.000 0.430 106 V N -0.466 119.445 119.914 -0.004 0.000 2.495 106 V HA 0.571 4.709 4.120 0.029 0.000 0.298 106 V C 1.234 177.319 176.094 -0.015 0.000 1.031 106 V CA 0.180 62.478 62.300 -0.002 0.000 0.871 106 V CB 1.809 33.634 31.823 0.003 0.000 0.988 106 V HN 0.543 nan 8.190 nan 0.000 0.432 107 E N 4.211 124.401 120.200 -0.016 0.000 2.048 107 E HA 0.197 4.564 4.350 0.029 0.000 0.193 107 E C 0.600 177.160 176.600 -0.068 0.000 0.956 107 E CA 0.235 56.612 56.400 -0.038 0.000 0.846 107 E CB 0.487 30.166 29.700 -0.036 0.000 0.827 107 E HN 0.602 nan 8.360 nan 0.000 0.466 108 R N 0.039 120.494 120.500 -0.074 0.000 2.873 108 R HA 0.507 4.864 4.340 0.029 0.000 0.264 108 R C -1.299 174.882 176.300 -0.198 0.000 1.026 108 R CA -0.704 55.277 56.100 -0.197 0.000 1.002 108 R CB 2.529 32.630 30.300 -0.331 0.000 1.174 108 R HN 0.104 nan 8.270 nan 0.000 0.488 109 V N 2.689 122.402 119.914 -0.335 0.000 2.531 109 V HA 0.593 4.730 4.120 0.029 0.000 0.301 109 V C -1.677 174.199 176.094 -0.363 0.000 1.034 109 V CA -0.512 61.673 62.300 -0.193 0.000 0.865 109 V CB 1.131 32.924 31.823 -0.050 0.000 0.995 109 V HN 0.563 nan 8.190 nan 0.000 0.424 110 F N 5.984 125.997 119.950 0.106 0.000 2.520 110 F HA 0.618 5.162 4.527 0.027 0.000 0.322 110 F C 0.200 176.095 175.800 0.158 0.000 1.103 110 F CA -0.691 57.397 58.000 0.146 0.000 0.926 110 F CB 2.011 41.096 39.000 0.141 0.000 1.154 110 F HN 0.323 nan 8.300 nan 0.000 0.453 111 I N 4.925 125.707 120.570 0.353 0.000 2.312 111 I HA 0.233 4.420 4.170 0.029 0.000 0.291 111 I C 0.994 177.339 176.117 0.380 0.000 1.031 111 I CA -0.109 61.363 61.300 0.287 0.000 1.293 111 I CB 1.082 39.230 38.000 0.247 0.000 1.403 111 I HN 0.682 nan 8.210 nan 0.000 0.484 112 I N 3.167 123.899 120.570 0.271 0.000 3.956 112 I HA 0.618 4.806 4.170 0.029 0.000 0.333 112 I C 0.661 176.791 176.117 0.022 0.000 1.302 112 I CA -0.101 61.368 61.300 0.283 0.000 1.122 112 I CB 0.097 38.339 38.000 0.403 0.000 1.013 112 I HN 0.672 nan 8.210 nan 0.000 0.405 113 G N 0.225 108.787 108.800 -0.396 0.000 2.343 113 G HA2 0.256 4.234 3.960 0.029 0.000 0.465 113 G HA3 0.256 4.234 3.960 0.029 0.000 0.465 113 G C -0.356 174.273 174.900 -0.452 0.000 1.282 113 G CA -0.563 43.995 45.100 -0.903 0.000 0.996 113 G HN 0.475 nan 8.290 nan 0.000 0.521 114 G N -1.230 107.350 108.800 -0.367 0.000 2.695 114 G HA2 0.706 4.684 3.960 0.029 0.000 0.213 114 G HA3 0.706 4.684 3.960 0.029 0.000 0.213 114 G C 1.657 176.355 174.900 -0.337 0.000 1.406 114 G CA 1.269 46.147 45.100 -0.370 0.000 1.049 114 G HN 1.959 nan 8.290 nan 0.000 0.573 115 A N -0.777 122.007 122.820 -0.060 0.000 1.903 115 A HA -0.164 4.173 4.320 0.029 0.000 0.219 115 A C 2.125 179.760 177.584 0.084 0.000 1.191 115 A CA 2.490 54.582 52.037 0.091 0.000 0.638 115 A CB -0.821 18.202 19.000 0.038 0.000 0.823 115 A HN 0.745 nan 8.150 nan 0.000 0.451 116 E N -0.566 119.640 120.200 0.010 0.000 2.051 116 E HA -0.175 4.192 4.350 0.029 0.000 0.192 116 E C 1.927 178.545 176.600 0.031 0.000 0.991 116 E CA 1.278 57.691 56.400 0.022 0.000 0.799 116 E CB -0.163 29.532 29.700 -0.008 0.000 0.748 116 E HN 0.512 nan 8.360 nan 0.000 0.449 117 I N 0.734 121.286 120.570 -0.030 0.000 2.127 117 I HA -0.283 3.904 4.170 0.029 0.000 0.241 117 I C 2.263 178.431 176.117 0.085 0.000 1.075 117 I CA 1.455 62.737 61.300 -0.030 0.000 1.334 117 I CB -1.428 36.490 38.000 -0.136 0.000 1.040 117 I HN 0.238 nan 8.210 nan 0.000 0.405 118 Y N 1.599 121.969 120.300 0.118 0.000 2.097 118 Y HA -0.220 4.349 4.550 0.032 0.000 0.282 118 Y C 2.525 178.586 175.900 0.268 0.000 1.152 118 Y CA 1.294 59.525 58.100 0.218 0.000 1.136 118 Y CB -1.241 37.383 38.460 0.273 0.000 0.975 118 Y HN 0.291 nan 8.280 nan 0.000 0.498 119 N N -0.051 118.884 118.700 0.392 0.000 2.381 119 N HA -0.139 4.618 4.740 0.029 0.000 0.182 119 N C 1.730 177.348 175.510 0.180 0.000 1.025 119 N CA 1.228 54.453 53.050 0.292 0.000 0.888 119 N CB -0.154 38.456 38.487 0.205 0.000 0.965 119 N HN 0.474 nan 8.380 nan 0.000 0.438 120 E N -0.063 120.221 120.200 0.141 0.000 2.057 120 E HA 0.116 4.484 4.350 0.029 0.000 0.190 120 E C 1.385 178.031 176.600 0.077 0.000 0.969 120 E CA 0.287 56.740 56.400 0.087 0.000 0.812 120 E CB 0.069 29.805 29.700 0.059 0.000 0.777 120 E HN 0.018 nan 8.360 nan 0.000 0.455 121 L N 0.704 121.980 121.223 0.087 0.000 2.465 121 L HA 0.012 4.369 4.340 0.029 0.000 0.224 121 L C 1.929 178.823 176.870 0.040 0.000 1.145 121 L CA 0.550 55.431 54.840 0.069 0.000 0.834 121 L CB -0.330 41.775 42.059 0.077 0.000 0.944 121 L HN 0.258 nan 8.230 nan 0.000 0.451 122 I N -0.034 120.531 120.570 -0.008 0.000 2.454 122 I HA -0.224 3.963 4.170 0.029 0.000 0.254 122 I C 1.742 177.867 176.117 0.013 0.000 1.156 122 I CA 1.404 62.611 61.300 -0.155 0.000 1.433 122 I CB -0.286 37.439 38.000 -0.458 0.000 1.082 122 I HN 0.317 nan 8.210 nan 0.000 0.432 123 N N 1.006 119.731 118.700 0.041 0.000 2.383 123 N HA -0.017 4.741 4.740 0.029 0.000 0.192 123 N C 0.157 175.697 175.510 0.049 0.000 1.141 123 N CA 0.091 53.176 53.050 0.058 0.000 0.851 123 N CB -0.512 38.007 38.487 0.054 0.000 0.976 123 N HN 0.376 nan 8.380 nan 0.000 0.465 124 N N 1.140 119.871 118.700 0.052 0.000 2.419 124 N HA 0.013 4.770 4.740 0.029 0.000 0.264 124 N C 0.999 176.537 175.510 0.047 0.000 1.031 124 N CA 0.027 53.103 53.050 0.044 0.000 0.951 124 N CB 1.041 39.555 38.487 0.044 0.000 1.101 124 N HN 0.015 nan 8.380 nan 0.000 0.488 125 S N 3.689 119.404 115.700 0.025 0.000 2.537 125 S HA -0.063 4.425 4.470 0.029 0.000 0.240 125 S C 1.847 176.460 174.600 0.022 0.000 0.981 125 S CA 0.341 58.547 58.200 0.009 0.000 0.948 125 S CB -0.264 62.928 63.200 -0.014 0.000 0.759 125 S HN 0.635 nan 8.310 nan 0.000 0.531 126 L N 1.065 122.311 121.223 0.038 0.000 2.201 126 L HA 0.074 4.431 4.340 0.029 0.000 0.212 126 L C 0.602 177.519 176.870 0.080 0.000 1.105 126 L CA 0.321 55.190 54.840 0.048 0.000 0.775 126 L CB -0.514 41.572 42.059 0.044 0.000 0.913 126 L HN 0.230 nan 8.230 nan 0.000 0.440 127 V N 0.904 120.879 119.914 0.100 0.000 2.421 127 V HA -0.022 4.115 4.120 0.029 0.000 0.271 127 V C 1.215 177.442 176.094 0.221 0.000 1.031 127 V CA 0.714 63.114 62.300 0.166 0.000 1.032 127 V CB 0.977 32.894 31.823 0.156 0.000 1.009 127 V HN 0.391 nan 8.190 nan 0.000 0.477 128 S N 2.814 118.650 115.700 0.228 0.000 2.520 128 S HA 0.248 4.735 4.470 0.029 0.000 0.219 128 S C 0.303 174.918 174.600 0.024 0.000 1.028 128 S CA -0.177 58.089 58.200 0.110 0.000 0.921 128 S CB 0.198 63.456 63.200 0.096 0.000 0.844 128 S HN 0.767 nan 8.310 nan 0.000 0.495 129 H N -0.004 119.255 119.070 0.314 0.000 2.894 129 H HA 0.670 5.244 4.556 0.030 0.000 0.367 129 H C -1.373 174.008 175.328 0.088 0.000 1.144 129 H CA -0.655 55.538 56.048 0.241 0.000 1.180 129 H CB 1.580 31.380 29.762 0.063 0.000 1.758 129 H HN 0.093 nan 8.280 nan 0.000 0.541 130 L N 3.302 124.601 121.223 0.126 0.000 2.349 130 L HA 0.410 4.767 4.340 0.029 0.000 0.278 130 L C -1.058 175.890 176.870 0.131 0.000 0.996 130 L CA -0.831 53.980 54.840 -0.048 0.000 0.825 130 L CB 1.412 43.208 42.059 -0.439 0.000 1.243 130 L HN 0.279 nan 8.230 nan 0.000 0.412 131 L N 5.353 126.657 121.223 0.135 0.000 2.283 131 L HA 0.495 4.852 4.340 0.029 0.000 0.281 131 L C -0.342 176.661 176.870 0.222 0.000 1.033 131 L CA 0.218 55.180 54.840 0.203 0.000 0.848 131 L CB 1.107 43.291 42.059 0.209 0.000 1.226 131 L HN 0.427 nan 8.230 nan 0.000 0.429 132 I N 2.052 122.771 120.570 0.248 0.000 2.362 132 I HA 0.304 4.491 4.170 0.029 0.000 0.289 132 I C 0.066 176.311 176.117 0.213 0.000 0.994 132 I CA -0.340 61.066 61.300 0.177 0.000 1.158 132 I CB 1.694 39.746 38.000 0.088 0.000 1.315 132 I HN 0.414 nan 8.210 nan 0.000 0.451 133 T N 5.766 120.415 114.554 0.159 0.000 2.729 133 T HA 0.188 4.555 4.350 0.029 0.000 0.296 133 T C -0.027 174.673 174.700 -0.000 0.000 0.928 133 T CA -0.414 61.753 62.100 0.111 0.000 1.045 133 T CB 0.145 69.072 68.868 0.098 0.000 0.902 133 T HN 0.462 nan 8.240 nan 0.000 0.500 134 E N 3.527 123.736 120.200 0.014 0.000 2.089 134 E HA 0.310 4.678 4.350 0.029 0.000 0.284 134 E C -0.260 176.311 176.600 -0.047 0.000 1.023 134 E CA -0.300 56.099 56.400 -0.002 0.000 0.819 134 E CB 0.995 30.733 29.700 0.062 0.000 1.076 134 E HN 0.565 nan 8.360 nan 0.000 0.396 135 I N 2.724 123.221 120.570 -0.122 0.000 2.392 135 I HA 0.239 4.427 4.170 0.029 0.000 0.295 135 I C 0.444 176.550 176.117 -0.018 0.000 0.985 135 I CA -0.422 60.791 61.300 -0.145 0.000 1.221 135 I CB 1.126 38.811 38.000 -0.524 0.000 1.366 135 I HN 0.339 nan 8.210 nan 0.000 0.467 136 E N 4.381 124.625 120.200 0.073 0.000 2.288 136 E HA 0.451 4.818 4.350 0.029 0.000 0.268 136 E C -1.283 175.415 176.600 0.164 0.000 0.885 136 E CA -0.780 55.677 56.400 0.095 0.000 0.767 136 E CB 3.023 32.747 29.700 0.039 0.000 1.220 136 E HN 0.505 nan 8.360 nan 0.000 0.427 137 H N 2.265 121.341 119.070 0.009 0.000 2.961 137 H HA 0.223 4.795 4.556 0.027 0.000 0.371 137 H C -2.103 173.176 175.328 -0.081 0.000 1.190 137 H CA -1.840 54.147 56.048 -0.102 0.000 1.138 137 H CB 2.318 32.002 29.762 -0.129 0.000 1.816 137 H HN 0.274 nan 8.280 nan 0.000 0.551 138 P HA -0.063 nan 4.420 nan 0.000 0.221 138 P C 0.395 177.713 177.300 0.029 0.000 1.150 138 P CA 0.692 63.698 63.100 -0.157 0.000 0.800 138 P CB 0.597 32.143 31.700 -0.257 0.000 0.787 139 S N -0.093 115.774 115.700 0.278 0.000 2.204 139 S HA 0.325 4.812 4.470 0.029 0.000 0.147 139 S C -1.850 172.877 174.600 0.212 0.000 1.711 139 S CA -1.448 56.891 58.200 0.230 0.000 1.274 139 S CB 0.449 63.748 63.200 0.165 0.000 1.257 139 S HN -0.112 nan 8.310 nan 0.000 0.404 140 P HA -0.165 nan 4.420 nan 0.000 0.218 140 P C 1.309 178.613 177.300 0.007 0.000 1.148 140 P CA 1.148 64.273 63.100 0.041 0.000 0.822 140 P CB 0.055 31.812 31.700 0.095 0.000 0.784 141 E N 0.902 121.119 120.200 0.027 0.000 2.338 141 E HA -0.101 4.267 4.350 0.029 0.000 0.197 141 E C 1.545 178.140 176.600 -0.007 0.000 1.007 141 E CA 1.358 57.770 56.400 0.021 0.000 0.849 141 E CB -1.088 28.627 29.700 0.025 0.000 0.774 141 E HN 0.374 nan 8.360 nan 0.000 0.506 142 S N 0.455 116.135 115.700 -0.034 0.000 2.527 142 S HA 0.116 4.604 4.470 0.029 0.000 0.222 142 S C 1.141 175.682 174.600 -0.098 0.000 0.985 142 S CA -0.291 57.878 58.200 -0.052 0.000 0.921 142 S CB -0.414 62.773 63.200 -0.021 0.000 0.772 142 S HN 0.141 nan 8.310 nan 0.000 0.529 143 I N 3.197 123.694 120.570 -0.122 0.000 2.325 143 I HA 0.244 4.431 4.170 0.029 0.000 0.291 143 I C -0.368 175.668 176.117 -0.136 0.000 1.019 143 I CA -0.486 60.745 61.300 -0.116 0.000 1.302 143 I CB 0.796 38.766 38.000 -0.049 0.000 1.401 143 I HN 0.010 nan 8.210 nan 0.000 0.485 144 E N 7.604 127.627 120.200 -0.295 0.000 2.290 144 E HA 0.396 4.763 4.350 0.029 0.000 0.277 144 E C -0.654 175.648 176.600 -0.496 0.000 1.035 144 E CA 0.029 56.127 56.400 -0.503 0.000 0.873 144 E CB 1.283 30.434 29.700 -0.915 0.000 1.029 144 E HN 0.478 nan 8.360 nan 0.000 0.419 145 M N 2.039 121.576 119.600 -0.105 0.000 2.433 145 M HA 0.142 4.639 4.480 0.029 0.000 0.290 145 M C -0.966 175.392 176.300 0.097 0.000 1.173 145 M CA -0.341 54.959 55.300 0.001 0.000 0.905 145 M CB 1.917 34.419 32.600 -0.163 0.000 1.692 145 M HN 0.312 nan 8.290 nan 0.000 0.462 146 D N -0.335 120.053 120.400 -0.021 0.000 2.520 146 D HA 0.191 4.848 4.640 0.029 0.000 0.223 146 D C -0.612 175.590 176.300 -0.162 0.000 1.186 146 D CA 0.083 54.081 54.000 -0.005 0.000 0.821 146 D CB 0.667 41.450 40.800 -0.028 0.000 1.072 146 D HN 0.418 nan 8.370 nan 0.000 0.518 147 T N 0.378 114.626 114.554 -0.511 0.000 2.841 147 T HA 0.601 4.968 4.350 0.029 0.000 0.285 147 T C -1.253 173.023 174.700 -0.707 0.000 0.991 147 T CA -0.416 61.449 62.100 -0.392 0.000 0.966 147 T CB 1.138 69.864 68.868 -0.237 0.000 0.962 147 T HN -0.072 nan 8.240 nan 0.000 0.438 148 F N 1.225 121.159 119.950 -0.025 0.000 2.599 148 F HA 0.556 5.102 4.527 0.030 0.000 0.311 148 F C -0.251 175.479 175.800 -0.115 0.000 1.076 148 F CA -1.327 56.636 58.000 -0.061 0.000 0.937 148 F CB 1.322 40.294 39.000 -0.048 0.000 1.282 148 F HN 0.225 nan 8.300 nan 0.000 0.460 149 L N 2.417 123.613 121.223 -0.046 0.000 2.397 149 L HA 0.371 4.729 4.340 0.029 0.000 0.271 149 L C -0.094 176.672 176.870 -0.172 0.000 1.148 149 L CA -0.435 54.191 54.840 -0.357 0.000 0.825 149 L CB 0.928 42.436 42.059 -0.919 0.000 1.117 149 L HN 0.668 nan 8.230 nan 0.000 0.456 150 K N 2.390 122.745 120.400 -0.075 0.000 2.679 150 K HA 0.421 4.758 4.320 0.029 0.000 0.188 150 K C -1.457 175.288 176.600 0.243 0.000 1.055 150 K CA -0.521 55.805 56.287 0.064 0.000 1.006 150 K CB 0.445 32.995 32.500 0.083 0.000 1.317 150 K HN 0.083 nan 8.250 nan 0.000 0.584 151 F N 2.528 122.429 119.950 -0.080 0.000 2.436 151 F HA 0.348 4.890 4.527 0.024 0.000 0.340 151 F C -1.849 173.902 175.800 -0.081 0.000 1.113 151 F CA -3.286 54.635 58.000 -0.131 0.000 1.022 151 F CB 1.287 40.098 39.000 -0.314 0.000 1.128 151 F HN 0.285 nan 8.300 nan 0.000 0.466 152 P HA 0.194 nan 4.420 nan 0.000 0.231 152 P C 0.692 178.129 177.300 0.228 0.000 1.811 152 P CA 0.129 63.328 63.100 0.166 0.000 1.051 152 P CB 0.066 31.868 31.700 0.171 0.000 1.951 153 L N 1.258 122.558 121.223 0.127 0.000 2.362 153 L HA -0.154 4.203 4.340 0.029 0.000 0.219 153 L C 2.195 179.231 176.870 0.278 0.000 1.134 153 L CA 0.923 55.840 54.840 0.129 0.000 0.807 153 L CB -0.602 41.375 42.059 -0.137 0.000 0.927 153 L HN 0.195 nan 8.230 nan 0.000 0.447 154 E N -0.889 119.437 120.200 0.209 0.000 2.338 154 E HA -0.132 4.236 4.350 0.029 0.000 0.197 154 E C 1.723 178.425 176.600 0.170 0.000 1.007 154 E CA 0.820 57.326 56.400 0.177 0.000 0.849 154 E CB -0.530 29.242 29.700 0.120 0.000 0.774 154 E HN 0.259 nan 8.360 nan 0.000 0.506 155 S N -0.344 115.474 115.700 0.197 0.000 2.575 155 S HA 0.145 4.633 4.470 0.029 0.000 0.215 155 S C -0.463 174.094 174.600 -0.071 0.000 0.966 155 S CA -0.314 57.914 58.200 0.045 0.000 0.911 155 S CB -0.059 63.127 63.200 -0.023 0.000 0.780 155 S HN 0.248 nan 8.310 nan 0.000 0.514 156 W N 0.644 122.013 121.300 0.114 0.000 2.799 156 W HA 0.526 5.198 4.660 0.020 0.000 0.349 156 W C -0.376 176.330 176.519 0.312 0.000 1.100 156 W CA -0.607 56.856 57.345 0.196 0.000 1.174 156 W CB 1.017 30.597 29.460 0.200 0.000 1.427 156 W HN -0.318 nan 8.180 nan 0.000 0.547 157 T N 1.917 116.778 114.554 0.512 0.000 2.824 157 T HA 0.251 4.618 4.350 0.029 0.000 0.282 157 T C -0.682 174.078 174.700 0.100 0.000 0.993 157 T CA -0.931 61.323 62.100 0.257 0.000 0.967 157 T CB 1.252 70.182 68.868 0.103 0.000 0.960 157 T HN 0.212 nan 8.240 nan 0.000 0.441 158 K N 3.434 123.605 120.400 -0.382 0.000 2.349 158 K HA 0.169 4.506 4.320 0.029 0.000 0.288 158 K C 0.029 176.391 176.600 -0.396 0.000 1.058 158 K CA -0.530 55.189 56.287 -0.947 0.000 0.953 158 K CB 0.479 32.100 32.500 -1.465 0.000 0.997 158 K HN 0.442 nan 8.250 nan 0.000 0.477 159 Q N 3.584 123.226 119.800 -0.263 0.000 2.317 159 Q HA 0.319 4.677 4.340 0.029 0.000 0.229 159 Q C -2.049 173.887 176.000 -0.106 0.000 0.984 159 Q CA -1.849 53.891 55.803 -0.106 0.000 0.911 159 Q CB 0.543 29.274 28.738 -0.010 0.000 1.217 159 Q HN 0.612 nan 8.270 nan 0.000 0.501 160 P HA 0.084 nan 4.420 nan 0.000 0.274 160 P C 0.274 177.571 177.300 -0.005 0.000 1.246 160 P CA -0.200 62.880 63.100 -0.034 0.000 0.795 160 P CB 0.893 32.585 31.700 -0.012 0.000 1.006 161 K N 0.924 121.325 120.400 0.003 0.000 2.211 161 K HA -0.146 4.192 4.320 0.029 0.000 0.204 161 K C 1.852 178.486 176.600 0.057 0.000 1.047 161 K CA 1.891 58.198 56.287 0.034 0.000 0.935 161 K CB -0.283 32.235 32.500 0.031 0.000 0.728 161 K HN 0.525 nan 8.250 nan 0.000 0.452 162 S N 0.796 116.524 115.700 0.046 0.000 2.383 162 S HA -0.154 4.334 4.470 0.029 0.000 0.229 162 S C 1.629 176.278 174.600 0.081 0.000 1.030 162 S CA 1.023 59.257 58.200 0.057 0.000 1.002 162 S CB -0.246 62.980 63.200 0.043 0.000 0.829 162 S HN 0.314 nan 8.310 nan 0.000 0.467 163 E N 1.125 121.374 120.200 0.083 0.000 2.107 163 E HA 0.023 4.390 4.350 0.029 0.000 0.191 163 E C 2.072 178.773 176.600 0.169 0.000 0.982 163 E CA 0.674 57.147 56.400 0.121 0.000 0.809 163 E CB -0.548 29.215 29.700 0.105 0.000 0.756 163 E HN 0.504 nan 8.360 nan 0.000 0.459 164 L N 1.460 122.769 121.223 0.143 0.000 2.046 164 L HA -0.216 4.141 4.340 0.029 0.000 0.208 164 L C 2.459 179.463 176.870 0.223 0.000 1.077 164 L CA 1.890 56.839 54.840 0.181 0.000 0.747 164 L CB -0.620 41.531 42.059 0.153 0.000 0.896 164 L HN -0.004 nan 8.230 nan 0.000 0.432 165 Q N -0.017 119.882 119.800 0.164 0.000 2.096 165 Q HA -0.248 4.109 4.340 0.029 0.000 0.204 165 Q C 2.231 178.316 176.000 0.142 0.000 0.982 165 Q CA 2.087 57.976 55.803 0.144 0.000 0.850 165 Q CB -0.142 28.657 28.738 0.102 0.000 0.901 165 Q HN 0.522 nan 8.270 nan 0.000 0.422 166 K N -1.030 119.455 120.400 0.142 0.000 2.097 166 K HA -0.121 4.216 4.320 0.029 0.000 0.206 166 K C 1.840 178.521 176.600 0.136 0.000 1.049 166 K CA 1.182 57.539 56.287 0.116 0.000 0.933 166 K CB -0.272 32.296 32.500 0.114 0.000 0.717 166 K HN 0.190 nan 8.250 nan 0.000 0.442 167 F N 1.127 121.111 119.950 0.056 0.000 2.075 167 F HA -0.212 4.334 4.527 0.032 0.000 0.297 167 F C 1.967 177.791 175.800 0.040 0.000 1.113 167 F CA 1.488 59.513 58.000 0.042 0.000 1.218 167 F CB -0.228 38.811 39.000 0.065 0.000 0.984 167 F HN -0.145 nan 8.300 nan 0.000 0.472 168 V N -1.188 118.903 119.914 0.296 0.000 3.217 168 V HA 0.284 4.421 4.120 0.029 0.000 0.264 168 V C 1.533 177.658 176.094 0.053 0.000 1.135 168 V CA 0.750 63.149 62.300 0.165 0.000 1.142 168 V CB -0.994 30.942 31.823 0.188 0.000 0.754 168 V HN 0.758 nan 8.190 nan 0.000 0.484 169 G N 0.976 109.802 108.800 0.043 0.000 2.543 169 G HA2 -0.387 3.591 3.960 0.029 0.000 0.286 169 G HA3 -0.387 3.591 3.960 0.029 0.000 0.286 169 G C 0.534 175.451 174.900 0.027 0.000 1.153 169 G CA 0.561 45.669 45.100 0.014 0.000 0.968 169 G HN 0.410 nan 8.290 nan 0.000 0.544 170 D N 1.696 122.104 120.400 0.013 0.000 2.219 170 D HA 0.051 4.709 4.640 0.029 0.000 0.205 170 D C 1.548 177.865 176.300 0.028 0.000 0.970 170 D CA 1.418 55.427 54.000 0.016 0.000 0.851 170 D CB -0.538 40.264 40.800 0.003 0.000 0.943 170 D HN 0.488 nan 8.370 nan 0.000 0.488 171 T N 1.369 115.940 114.554 0.029 0.000 2.905 171 T HA 0.068 4.436 4.350 0.029 0.000 0.299 171 T C 0.556 175.306 174.700 0.084 0.000 1.024 171 T CA -0.238 61.889 62.100 0.045 0.000 1.151 171 T CB 1.490 70.376 68.868 0.029 0.000 0.987 171 T HN -0.231 nan 8.240 nan 0.000 0.535 172 V N 5.483 125.449 119.914 0.088 0.000 2.508 172 V HA 0.179 4.316 4.120 0.029 0.000 0.281 172 V C 0.424 176.607 176.094 0.148 0.000 1.041 172 V CA -0.191 62.168 62.300 0.099 0.000 1.016 172 V CB 0.310 32.181 31.823 0.081 0.000 0.984 172 V HN 0.673 nan 8.190 nan 0.000 0.478 173 L N 5.842 127.155 121.223 0.151 0.000 2.313 173 L HA 0.479 4.836 4.340 0.029 0.000 0.273 173 L C 0.376 177.333 176.870 0.145 0.000 1.028 173 L CA -0.199 54.767 54.840 0.210 0.000 0.871 173 L CB 0.908 43.092 42.059 0.208 0.000 1.242 173 L HN 0.638 nan 8.230 nan 0.000 0.434 174 E N 1.801 122.083 120.200 0.137 0.000 2.349 174 E HA 0.210 4.577 4.350 0.029 0.000 0.262 174 E C -0.893 175.673 176.600 -0.056 0.000 1.088 174 E CA -0.555 55.859 56.400 0.023 0.000 0.899 174 E CB 1.381 31.079 29.700 -0.003 0.000 1.044 174 E HN 0.405 nan 8.360 nan 0.000 0.420 175 D N 1.361 121.708 120.400 -0.090 0.000 2.217 175 D HA 0.078 4.736 4.640 0.029 0.000 0.248 175 D C -0.614 175.571 176.300 -0.192 0.000 1.008 175 D CA -0.290 53.630 54.000 -0.134 0.000 0.914 175 D CB 0.938 41.691 40.800 -0.079 0.000 1.182 175 D HN 0.343 nan 8.370 nan 0.000 0.451 176 D N 0.928 121.192 120.400 -0.226 0.000 2.740 176 D HA -0.192 4.466 4.640 0.029 0.000 0.231 176 D C 0.075 176.191 176.300 -0.307 0.000 1.194 176 D CA 0.654 54.514 54.000 -0.233 0.000 0.673 176 D CB -1.110 39.603 40.800 -0.144 0.000 0.995 176 D HN 0.389 nan 8.370 nan 0.000 0.411 177 I N 0.287 120.543 120.570 -0.524 0.000 2.618 177 I HA -0.035 4.152 4.170 0.029 0.000 0.284 177 I C 1.169 176.957 176.117 -0.548 0.000 1.146 177 I CA 0.609 61.529 61.300 -0.633 0.000 1.425 177 I CB 0.453 37.829 38.000 -1.040 0.000 1.383 177 I HN -0.215 nan 8.210 nan 0.000 0.562 178 K N 6.408 126.647 120.400 -0.268 0.000 2.270 178 K HA 0.562 4.899 4.320 0.029 0.000 0.255 178 K C -0.877 175.725 176.600 0.003 0.000 0.936 178 K CA -0.695 55.530 56.287 -0.103 0.000 0.809 178 K CB 1.766 34.221 32.500 -0.074 0.000 1.131 178 K HN 0.497 nan 8.250 nan 0.000 0.427 179 E N 1.743 122.021 120.200 0.131 0.000 2.432 179 E HA 0.236 4.603 4.350 0.029 0.000 0.272 179 E C -0.102 176.633 176.600 0.225 0.000 0.937 179 E CA -0.456 56.059 56.400 0.192 0.000 0.812 179 E CB 1.601 31.465 29.700 0.274 0.000 1.377 179 E HN 0.858 nan 8.360 nan 0.000 0.399 180 G N 3.716 112.590 108.800 0.122 0.000 2.556 180 G HA2 -0.342 3.635 3.960 0.029 0.000 0.283 180 G HA3 -0.342 3.635 3.960 0.029 0.000 0.283 180 G C 0.385 175.276 174.900 -0.015 0.000 1.177 180 G CA 0.370 45.518 45.100 0.080 0.000 0.978 180 G HN 0.609 nan 8.290 nan 0.000 0.554 181 D N 0.560 120.875 120.400 -0.143 0.000 2.349 181 D HA 0.206 4.863 4.640 0.029 0.000 0.215 181 D C 0.649 176.700 176.300 -0.416 0.000 1.016 181 D CA 0.416 54.194 54.000 -0.370 0.000 0.870 181 D CB 0.091 40.543 40.800 -0.580 0.000 0.917 181 D HN 0.154 nan 8.370 nan 0.000 0.524 182 F N 1.081 121.054 119.950 0.038 0.000 2.384 182 F HA 0.262 4.805 4.527 0.027 0.000 0.338 182 F C 1.018 176.838 175.800 0.035 0.000 1.103 182 F CA -0.145 57.886 58.000 0.052 0.000 1.157 182 F CB 1.281 40.313 39.000 0.052 0.000 1.167 182 F HN -0.435 nan 8.300 nan 0.000 0.529 183 T N 3.169 117.838 114.554 0.191 0.000 2.848 183 T HA 0.567 4.934 4.350 0.029 0.000 0.285 183 T C -1.358 173.396 174.700 0.090 0.000 0.995 183 T CA -0.633 61.490 62.100 0.039 0.000 0.970 183 T CB 1.011 69.853 68.868 -0.043 0.000 0.976 183 T HN 0.464 nan 8.240 nan 0.000 0.441 184 Y N 0.607 120.813 120.300 -0.158 0.000 2.588 184 Y HA 0.817 5.383 4.550 0.027 0.000 0.343 184 Y C -1.147 174.538 175.900 -0.358 0.000 1.065 184 Y CA -1.375 56.572 58.100 -0.255 0.000 1.038 184 Y CB 1.362 39.638 38.460 -0.308 0.000 1.297 184 Y HN 0.527 nan 8.280 nan 0.000 0.467 185 N N 0.066 118.639 118.700 -0.213 0.000 2.277 185 N HA 0.439 5.197 4.740 0.029 0.000 0.286 185 N C -2.105 173.221 175.510 -0.305 0.000 1.140 185 N CA -0.813 52.031 53.050 -0.344 0.000 0.799 185 N CB 1.668 40.057 38.487 -0.162 0.000 1.596 185 N HN 0.513 nan 8.380 nan 0.000 0.473 186 Y N 0.233 120.494 120.300 -0.065 0.000 2.310 186 Y HA 0.550 5.117 4.550 0.029 0.000 0.326 186 Y C 0.950 176.856 175.900 0.010 0.000 1.151 186 Y CA -0.624 57.424 58.100 -0.087 0.000 1.195 186 Y CB 1.255 39.555 38.460 -0.266 0.000 1.210 186 Y HN 0.465 nan 8.280 nan 0.000 0.483 187 T N 0.572 115.274 114.554 0.246 0.000 2.883 187 T HA 0.697 5.064 4.350 0.029 0.000 0.301 187 T C -1.735 173.095 174.700 0.216 0.000 1.158 187 T CA -0.879 61.323 62.100 0.171 0.000 1.007 187 T CB 1.782 70.750 68.868 0.168 0.000 1.186 187 T HN 0.481 nan 8.240 nan 0.000 0.499 188 L N 1.060 122.338 121.223 0.093 0.000 2.386 188 L HA 0.914 5.271 4.340 0.029 0.000 0.271 188 L C -2.167 174.767 176.870 0.107 0.000 0.993 188 L CA -0.527 54.392 54.840 0.132 0.000 0.819 188 L CB 1.630 43.718 42.059 0.047 0.000 1.294 188 L HN 0.879 nan 8.230 nan 0.000 0.414 189 W N 2.553 123.900 121.300 0.079 0.000 2.936 189 W HA 0.779 5.446 4.660 0.012 0.000 0.338 189 W C -0.475 176.215 176.519 0.285 0.000 1.121 189 W CA -0.376 57.067 57.345 0.164 0.000 1.209 189 W CB 2.233 31.767 29.460 0.125 0.000 1.420 189 W HN 0.709 nan 8.180 nan 0.000 0.516 190 T N -1.259 113.610 114.554 0.525 0.000 2.901 190 T HA 0.674 5.041 4.350 0.029 0.000 0.293 190 T C -0.334 174.431 174.700 0.109 0.000 1.084 190 T CA -1.274 60.992 62.100 0.276 0.000 1.008 190 T CB 1.644 70.528 68.868 0.027 0.000 1.170 190 T HN 0.380 nan 8.240 nan 0.000 0.509 191 R N 1.280 121.527 120.500 -0.422 0.000 2.594 191 R HA 0.331 4.688 4.340 0.029 0.000 0.272 191 R C 0.816 176.922 176.300 -0.325 0.000 1.074 191 R CA -0.712 54.938 56.100 -0.750 0.000 1.105 191 R CB 0.735 30.540 30.300 -0.825 0.000 1.008 191 R HN 0.727 nan 8.270 nan 0.000 0.472 192 K N 0.000 120.237 120.400 -0.271 0.000 2.780 192 K HA 0.000 4.337 4.320 0.029 0.000 0.191 192 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 192 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543