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 1m79_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 32.600 32.600 -0.001 0.000 1.302 2 L N 6.357 127.582 121.223 0.002 0.000 2.282 2 L HA 0.590 4.949 4.340 0.032 0.000 0.288 2 L C -0.160 176.714 176.870 0.006 0.000 1.033 2 L CA 0.347 55.190 54.840 0.004 0.000 0.807 2 L CB 1.024 43.085 42.059 0.003 0.000 1.209 2 L HN 0.756 nan 8.230 nan 0.000 0.423 3 K N 3.719 124.124 120.400 0.008 0.000 3.356 3 K HA -0.151 4.188 4.320 0.032 0.000 0.270 3 K C -2.164 174.444 176.600 0.014 0.000 0.901 3 K CA 0.517 56.810 56.287 0.011 0.000 0.688 3 K CB -1.795 30.710 32.500 0.010 0.000 1.460 3 K HN 0.634 nan 8.250 nan 0.000 0.458 4 P HA 0.086 nan 4.420 nan 0.000 0.274 4 P C -0.042 177.273 177.300 0.026 0.000 1.237 4 P CA -0.305 62.801 63.100 0.010 0.000 0.793 4 P CB 0.602 32.301 31.700 -0.002 0.000 0.977 5 N N 0.258 118.980 118.700 0.037 0.000 2.530 5 N HA 0.229 4.988 4.740 0.032 0.000 0.273 5 N C -0.348 175.198 175.510 0.061 0.000 1.173 5 N CA -0.097 53.004 53.050 0.084 0.000 0.967 5 N CB 0.667 39.241 38.487 0.145 0.000 1.109 5 N HN 0.155 nan 8.380 nan 0.000 0.453 6 V N 0.538 120.507 119.914 0.092 0.000 2.680 6 V HA 0.746 4.884 4.120 0.032 0.000 0.309 6 V C -0.109 176.056 176.094 0.119 0.000 1.052 6 V CA -0.967 61.364 62.300 0.051 0.000 0.908 6 V CB 1.738 33.598 31.823 0.062 0.000 1.001 6 V HN 0.781 nan 8.190 nan 0.000 0.431 7 A N 4.488 127.330 122.820 0.037 0.000 2.350 7 A HA 0.883 5.222 4.320 0.032 0.000 0.324 7 A C -0.796 176.921 177.584 0.221 0.000 1.118 7 A CA -0.609 51.517 52.037 0.149 0.000 0.783 7 A CB 0.935 20.003 19.000 0.112 0.000 1.236 7 A HN 0.752 nan 8.150 nan 0.000 0.457 8 I N 1.859 122.560 120.570 0.218 0.000 2.428 8 I HA 0.421 4.610 4.170 0.032 0.000 0.296 8 I C -0.428 175.883 176.117 0.324 0.000 0.985 8 I CA -0.316 61.154 61.300 0.283 0.000 1.260 8 I CB 1.452 39.548 38.000 0.159 0.000 1.389 8 I HN 0.634 nan 8.210 nan 0.000 0.484 9 I N 7.222 128.050 120.570 0.430 0.000 2.466 9 I HA 0.645 4.834 4.170 0.032 0.000 0.289 9 I C -1.524 174.792 176.117 0.332 0.000 1.026 9 I CA -0.425 61.100 61.300 0.375 0.000 1.078 9 I CB 1.661 39.908 38.000 0.411 0.000 1.249 9 I HN 0.374 nan 8.210 nan 0.000 0.429 10 V N 6.385 126.399 119.914 0.168 0.000 3.204 10 V HA 0.880 5.019 4.120 0.032 0.000 0.298 10 V C -1.440 174.683 176.094 0.048 0.000 1.328 10 V CA -0.211 62.108 62.300 0.031 0.000 1.035 10 V CB 2.266 33.836 31.823 -0.423 0.000 1.095 10 V HN 0.860 nan 8.190 nan 0.000 0.442 11 A N 3.574 126.425 122.820 0.052 0.000 2.318 11 A HA 1.040 5.379 4.320 0.032 0.000 0.317 11 A C -0.336 177.288 177.584 0.068 0.000 1.159 11 A CA 0.081 52.145 52.037 0.044 0.000 0.799 11 A CB 1.432 20.497 19.000 0.108 0.000 1.194 11 A HN 2.185 nan 8.150 nan 0.000 0.479 12 A N 1.621 124.398 122.820 -0.073 0.000 2.539 12 A HA 0.712 5.051 4.320 0.032 0.000 0.296 12 A C -1.373 176.117 177.584 -0.157 0.000 1.073 12 A CA -0.507 51.506 52.037 -0.041 0.000 0.700 12 A CB 1.243 20.174 19.000 -0.116 0.000 1.296 12 A HN 1.565 nan 8.150 nan 0.000 0.405 13 L N 1.570 122.754 121.223 -0.065 0.000 2.275 13 L HA 0.455 4.814 4.340 0.032 0.000 0.288 13 L C 0.077 176.961 176.870 0.024 0.000 1.046 13 L CA -0.037 54.757 54.840 -0.077 0.000 0.805 13 L CB 0.693 42.773 42.059 0.035 0.000 1.193 13 L HN 0.660 nan 8.230 nan 0.000 0.426 14 K N 6.351 126.760 120.400 0.014 0.000 2.154 14 K HA 0.327 4.666 4.320 0.032 0.000 0.264 14 K C -1.851 174.787 176.600 0.063 0.000 1.008 14 K CA -1.373 54.938 56.287 0.040 0.000 0.937 14 K CB 0.613 33.135 32.500 0.036 0.000 1.002 14 K HN 0.480 nan 8.250 nan 0.000 0.469 15 P HA 0.059 nan 4.420 nan 0.000 0.252 15 P C 0.464 177.793 177.300 0.048 0.000 1.218 15 P CA 0.382 63.511 63.100 0.048 0.000 0.807 15 P CB 0.371 32.094 31.700 0.038 0.000 1.072 16 A N 0.391 123.260 122.820 0.081 0.000 2.169 16 A HA 0.180 4.519 4.320 0.032 0.000 0.212 16 A C 1.103 178.790 177.584 0.172 0.000 1.153 16 A CA 0.121 52.216 52.037 0.096 0.000 0.756 16 A CB -0.960 18.098 19.000 0.096 0.000 0.813 16 A HN 0.137 nan 8.150 nan 0.000 0.471 17 L N -1.808 119.491 121.223 0.127 0.000 3.512 17 L HA -0.178 4.181 4.340 0.032 0.000 0.446 17 L C 0.802 177.742 176.870 0.117 0.000 1.290 17 L CA -0.258 54.612 54.840 0.051 0.000 0.871 17 L CB -2.389 39.619 42.059 -0.086 0.000 1.767 17 L HN 0.442 nan 8.230 nan 0.000 0.855 18 G N 0.719 109.615 108.800 0.159 0.000 2.432 18 G HA2 0.522 4.501 3.960 0.032 0.000 0.257 18 G HA3 0.522 4.501 3.960 0.032 0.000 0.257 18 G C 0.825 175.684 174.900 -0.068 0.000 1.238 18 G CA 0.111 45.087 45.100 -0.207 0.000 0.838 18 G HN 0.633 nan 8.290 nan 0.000 0.547 19 I N -0.656 119.776 120.570 -0.231 0.000 4.442 19 I HA 0.559 4.748 4.170 0.032 0.000 0.331 19 I C 0.557 176.492 176.117 -0.302 0.000 1.364 19 I CA -0.248 60.975 61.300 -0.127 0.000 1.207 19 I CB 0.800 38.746 38.000 -0.089 0.000 1.298 19 I HN 0.649 nan 8.210 nan 0.000 0.463 20 G N 0.489 109.076 108.800 -0.355 0.000 2.576 20 G HA2 0.507 4.486 3.960 0.032 0.000 0.290 20 G HA3 0.507 4.486 3.960 0.032 0.000 0.290 20 G C -2.545 172.238 174.900 -0.195 0.000 1.442 20 G CA -0.577 44.333 45.100 -0.316 0.000 0.792 20 G HN 0.108 nan 8.290 nan 0.000 0.491 21 Y N 0.701 120.826 120.300 -0.292 0.000 2.323 21 Y HA 0.435 5.004 4.550 0.031 0.000 0.322 21 Y C 0.441 176.243 175.900 -0.163 0.000 1.133 21 Y CA -0.731 57.244 58.100 -0.208 0.000 1.093 21 Y CB 1.379 39.724 38.460 -0.191 0.000 1.203 21 Y HN 0.750 nan 8.280 nan 0.000 0.427 22 K N 4.642 124.649 120.400 -0.656 0.000 3.071 22 K HA -0.237 4.102 4.320 0.032 0.000 0.262 22 K C 0.842 177.274 176.600 -0.280 0.000 0.977 22 K CA 1.167 57.146 56.287 -0.513 0.000 0.721 22 K CB -1.609 30.490 32.500 -0.668 0.000 1.293 22 K HN 1.424 nan 8.250 nan 0.000 0.475 23 G N -0.223 108.445 108.800 -0.220 0.000 2.148 23 G HA2 -0.377 3.602 3.960 0.032 0.000 0.254 23 G HA3 -0.377 3.602 3.960 0.032 0.000 0.254 23 G C -0.095 174.712 174.900 -0.156 0.000 0.981 23 G CA 1.064 46.067 45.100 -0.162 0.000 0.670 23 G HN 0.543 nan 8.290 nan 0.000 0.528 24 K N -1.063 119.230 120.400 -0.179 0.000 2.433 24 K HA 0.852 5.190 4.320 0.032 0.000 0.252 24 K C -0.069 176.362 176.600 -0.283 0.000 1.015 24 K CA -1.345 54.825 56.287 -0.194 0.000 0.860 24 K CB 0.779 33.187 32.500 -0.154 0.000 1.359 24 K HN 0.062 nan 8.250 nan 0.000 0.452 25 M N 1.725 121.098 119.600 -0.379 0.000 2.211 25 M HA 0.230 4.729 4.480 0.032 0.000 0.356 25 M C -1.654 174.184 176.300 -0.770 0.000 1.216 25 M CA -1.808 53.070 55.300 -0.703 0.000 1.134 25 M CB 0.832 33.002 32.600 -0.717 0.000 1.564 25 M HN 0.491 nan 8.290 nan 0.000 0.463 26 P HA 0.004 nan 4.420 nan 0.000 0.247 26 P C -1.493 175.601 177.300 -0.345 0.000 1.225 26 P CA 0.676 63.417 63.100 -0.598 0.000 0.768 26 P CB -0.243 31.178 31.700 -0.466 0.000 1.020 27 W N -1.780 119.410 121.300 -0.183 0.000 3.025 27 W HA 0.598 5.277 4.660 0.032 0.000 0.343 27 W C -1.096 175.298 176.519 -0.208 0.000 1.246 27 W CA -1.428 55.755 57.345 -0.269 0.000 1.178 27 W CB 0.814 29.839 29.460 -0.725 0.000 1.463 27 W HN -0.435 nan 8.180 nan 0.000 0.578 28 R N 2.268 122.836 120.500 0.114 0.000 2.412 28 R HA 0.554 4.913 4.340 0.032 0.000 0.304 28 R C -1.758 174.589 176.300 0.077 0.000 1.066 28 R CA -0.527 55.615 56.100 0.069 0.000 0.923 28 R CB 0.478 30.802 30.300 0.041 0.000 1.156 28 R HN 0.746 nan 8.270 nan 0.000 0.513 29 L N 5.570 126.826 121.223 0.055 0.000 2.277 29 L HA 0.468 4.827 4.340 0.032 0.000 0.284 29 L C 1.286 178.193 176.870 0.061 0.000 1.028 29 L CA -0.677 54.160 54.840 -0.005 0.000 0.835 29 L CB 1.639 43.504 42.059 -0.322 0.000 1.215 29 L HN 0.574 nan 8.230 nan 0.000 0.425 30 R N 1.471 122.036 120.500 0.109 0.000 2.092 30 R HA -0.094 4.265 4.340 0.032 0.000 0.231 30 R C 1.596 177.987 176.300 0.153 0.000 1.119 30 R CA 1.278 57.444 56.100 0.110 0.000 0.970 30 R CB 0.018 30.373 30.300 0.093 0.000 0.864 30 R HN 0.521 nan 8.270 nan 0.000 0.440 31 K N 0.291 120.823 120.400 0.220 0.000 2.155 31 K HA -0.104 4.235 4.320 0.032 0.000 0.203 31 K C 2.040 178.854 176.600 0.355 0.000 1.052 31 K CA 0.685 57.135 56.287 0.271 0.000 0.948 31 K CB 0.068 32.736 32.500 0.280 0.000 0.728 31 K HN 0.066 nan 8.250 nan 0.000 0.448 32 E N 1.421 121.819 120.200 0.330 0.000 2.106 32 E HA -0.131 4.238 4.350 0.032 0.000 0.192 32 E C 1.872 178.650 176.600 0.298 0.000 0.984 32 E CA 0.963 57.545 56.400 0.303 0.000 0.806 32 E CB 0.008 29.615 29.700 -0.155 0.000 0.750 32 E HN 0.288 nan 8.360 nan 0.000 0.458 33 I N 0.336 121.023 120.570 0.195 0.000 2.226 33 I HA -0.266 3.923 4.170 0.032 0.000 0.245 33 I C 2.853 179.115 176.117 0.242 0.000 1.100 33 I CA 1.060 62.479 61.300 0.200 0.000 1.374 33 I CB -0.337 37.727 38.000 0.106 0.000 1.057 33 I HN 0.024 nan 8.210 nan 0.000 0.413 34 R N 0.326 120.945 120.500 0.198 0.000 2.081 34 R HA -0.242 4.117 4.340 0.032 0.000 0.235 34 R C 2.551 178.933 176.300 0.138 0.000 1.131 34 R CA 1.687 57.874 56.100 0.146 0.000 0.960 34 R CB -0.466 29.912 30.300 0.129 0.000 0.856 34 R HN 0.382 nan 8.270 nan 0.000 0.436 35 Y N 0.240 120.579 120.300 0.066 0.000 2.097 35 Y HA -0.319 4.250 4.550 0.032 0.000 0.282 35 Y C 1.921 177.788 175.900 -0.056 0.000 1.152 35 Y CA 2.122 60.190 58.100 -0.053 0.000 1.136 35 Y CB -0.611 37.749 38.460 -0.167 0.000 0.975 35 Y HN 0.155 nan 8.280 nan 0.000 0.498 36 F N 1.419 121.337 119.950 -0.054 0.000 2.091 36 F HA -0.283 4.263 4.527 0.031 0.000 0.299 36 F C 2.513 178.173 175.800 -0.233 0.000 1.103 36 F CA 2.546 60.444 58.000 -0.169 0.000 1.228 36 F CB -0.567 38.436 39.000 0.006 0.000 0.984 36 F HN 0.041 nan 8.300 nan 0.000 0.477 37 K N 0.140 120.399 120.400 -0.235 0.000 2.032 37 K HA -0.220 4.119 4.320 0.032 0.000 0.209 37 K C 1.824 178.218 176.600 -0.344 0.000 1.048 37 K CA 2.084 58.189 56.287 -0.302 0.000 0.927 37 K CB -0.399 32.063 32.500 -0.063 0.000 0.712 37 K HN 0.278 nan 8.250 nan 0.000 0.441 38 D N 0.208 120.445 120.400 -0.273 0.000 2.097 38 D HA -0.138 4.521 4.640 0.032 0.000 0.195 38 D C 2.009 178.098 176.300 -0.352 0.000 0.989 38 D CA 1.083 54.933 54.000 -0.250 0.000 0.827 38 D CB -0.254 40.443 40.800 -0.173 0.000 0.966 38 D HN 0.046 nan 8.370 nan 0.000 0.456 39 V N 1.236 120.825 119.914 -0.542 0.000 2.307 39 V HA -0.216 3.923 4.120 0.032 0.000 0.245 39 V C 2.685 178.391 176.094 -0.647 0.000 1.045 39 V CA 2.223 64.182 62.300 -0.569 0.000 1.024 39 V CB -0.964 30.387 31.823 -0.786 0.000 0.651 39 V HN 0.381 nan 8.190 nan 0.000 0.449 40 T N -1.839 112.190 114.554 -0.875 0.000 2.995 40 T HA -0.140 4.229 4.350 0.032 0.000 0.269 40 T C 1.712 176.162 174.700 -0.416 0.000 1.091 40 T CA 1.670 63.220 62.100 -0.916 0.000 1.128 40 T CB -0.443 67.797 68.868 -1.048 0.000 0.891 40 T HN 0.647 nan 8.240 nan 0.000 0.492 41 T N -0.487 113.871 114.554 -0.326 0.000 2.983 41 T HA 0.220 4.589 4.350 0.032 0.000 0.250 41 T C 1.177 175.813 174.700 -0.106 0.000 1.037 41 T CA -0.421 61.578 62.100 -0.169 0.000 1.142 41 T CB -0.218 68.563 68.868 -0.145 0.000 0.876 41 T HN 0.221 nan 8.240 nan 0.000 0.455 42 R N 3.065 123.492 120.500 -0.121 0.000 2.570 42 R HA 0.378 4.737 4.340 0.032 0.000 0.277 42 R C 0.237 176.509 176.300 -0.047 0.000 1.039 42 R CA 0.424 56.477 56.100 -0.077 0.000 1.065 42 R CB 0.244 30.495 30.300 -0.082 0.000 0.964 42 R HN 0.656 nan 8.270 nan 0.000 0.428 43 T N -2.736 111.795 114.554 -0.038 0.000 2.901 43 T HA 0.306 4.675 4.350 0.032 0.000 0.293 43 T C 0.975 175.652 174.700 -0.038 0.000 1.084 43 T CA -0.562 61.518 62.100 -0.033 0.000 1.008 43 T CB 1.988 70.843 68.868 -0.021 0.000 1.170 43 T HN 0.603 nan 8.240 nan 0.000 0.509 44 T N -2.903 111.625 114.554 -0.043 0.000 3.018 44 T HA 0.401 4.770 4.350 0.032 0.000 0.246 44 T C 0.954 175.635 174.700 -0.031 0.000 1.026 44 T CA 0.648 62.724 62.100 -0.040 0.000 1.081 44 T CB -0.547 68.291 68.868 -0.050 0.000 0.970 44 T HN 1.027 nan 8.240 nan 0.000 0.475 45 K N 2.814 123.196 120.400 -0.031 0.000 2.202 45 K HA 0.561 4.900 4.320 0.032 0.000 0.264 45 K C -1.196 175.393 176.600 -0.019 0.000 1.010 45 K CA -1.347 54.926 56.287 -0.024 0.000 0.940 45 K CB -0.823 31.663 32.500 -0.025 0.000 0.983 45 K HN 0.283 nan 8.250 nan 0.000 0.475 46 P HA -0.186 nan 4.420 nan 0.000 0.210 46 P C -0.039 177.254 177.300 -0.010 0.000 1.189 46 P CA 1.169 64.262 63.100 -0.012 0.000 0.920 46 P CB 0.198 31.892 31.700 -0.010 0.000 0.782 47 N N 0.227 118.922 118.700 -0.009 0.000 2.455 47 N HA 0.076 4.835 4.740 0.032 0.000 0.258 47 N C 0.410 175.916 175.510 -0.007 0.000 1.158 47 N CA 0.199 53.245 53.050 -0.007 0.000 0.893 47 N CB 0.304 38.788 38.487 -0.006 0.000 1.173 47 N HN 0.392 nan 8.380 nan 0.000 0.503 48 T N -1.585 112.964 114.554 -0.008 0.000 2.927 48 T HA 0.688 5.057 4.350 0.032 0.000 0.286 48 T C -0.007 174.691 174.700 -0.003 0.000 1.040 48 T CA -0.842 61.254 62.100 -0.006 0.000 1.010 48 T CB 2.540 71.401 68.868 -0.011 0.000 1.177 48 T HN 0.240 nan 8.240 nan 0.000 0.546 49 R N 0.302 120.803 120.500 0.003 0.000 2.781 49 R HA 0.609 4.968 4.340 0.032 0.000 0.269 49 R C -1.310 175.006 176.300 0.027 0.000 1.025 49 R CA -1.071 55.035 56.100 0.011 0.000 0.914 49 R CB 0.833 31.142 30.300 0.014 0.000 1.236 49 R HN 0.517 nan 8.270 nan 0.000 0.465 50 N N -0.558 118.171 118.700 0.050 0.000 2.477 50 N HA 0.594 5.353 4.740 0.032 0.000 0.284 50 N C -1.084 174.487 175.510 0.102 0.000 1.182 50 N CA -0.477 52.633 53.050 0.101 0.000 0.949 50 N CB 1.865 40.480 38.487 0.212 0.000 1.204 50 N HN 0.715 nan 8.380 nan 0.000 0.526 51 A N -0.019 122.877 122.820 0.125 0.000 2.355 51 A HA 0.658 4.997 4.320 0.032 0.000 0.324 51 A C -0.470 177.228 177.584 0.189 0.000 1.117 51 A CA -0.676 51.430 52.037 0.115 0.000 0.785 51 A CB 0.763 19.806 19.000 0.071 0.000 1.254 51 A HN 0.424 nan 8.150 nan 0.000 0.453 52 V N 0.482 120.499 119.914 0.171 0.000 2.495 52 V HA 0.805 4.944 4.120 0.032 0.000 0.298 52 V C -0.447 175.748 176.094 0.168 0.000 1.031 52 V CA -0.735 61.693 62.300 0.215 0.000 0.871 52 V CB 0.917 32.866 31.823 0.209 0.000 0.988 52 V HN 1.164 nan 8.190 nan 0.000 0.432 53 I N 4.779 125.451 120.570 0.171 0.000 2.441 53 I HA 0.887 5.075 4.170 0.032 0.000 0.295 53 I C -0.379 175.801 176.117 0.105 0.000 0.994 53 I CA -0.787 60.581 61.300 0.113 0.000 1.144 53 I CB 1.763 39.816 38.000 0.087 0.000 1.314 53 I HN 1.067 nan 8.210 nan 0.000 0.445 54 M N 4.686 124.332 119.600 0.077 0.000 2.618 54 M HA 0.837 5.336 4.480 0.032 0.000 0.281 54 M C -0.311 176.001 176.300 0.020 0.000 1.267 54 M CA -0.724 54.608 55.300 0.052 0.000 0.845 54 M CB 1.561 34.237 32.600 0.128 0.000 1.732 54 M HN 0.743 nan 8.290 nan 0.000 0.461 55 G N 0.637 109.427 108.800 -0.016 0.000 2.507 55 G HA2 0.318 4.297 3.960 0.032 0.000 0.271 55 G HA3 0.318 4.297 3.960 0.032 0.000 0.271 55 G C 0.260 175.168 174.900 0.013 0.000 1.189 55 G CA -0.614 44.466 45.100 -0.033 0.000 0.859 55 G HN 1.004 nan 8.290 nan 0.000 0.542 56 R N 0.349 120.828 120.500 -0.035 0.000 2.091 56 R HA -0.101 4.258 4.340 0.032 0.000 0.238 56 R C 2.240 178.595 176.300 0.091 0.000 1.136 56 R CA 1.677 57.782 56.100 0.008 0.000 0.959 56 R CB -0.205 30.000 30.300 -0.157 0.000 0.856 56 R HN 0.595 nan 8.270 nan 0.000 0.437 57 K N -0.764 119.649 120.400 0.021 0.000 2.057 57 K HA -0.084 4.255 4.320 0.032 0.000 0.207 57 K C 2.070 178.692 176.600 0.037 0.000 1.049 57 K CA 1.951 58.248 56.287 0.017 0.000 0.931 57 K CB -0.120 32.365 32.500 -0.026 0.000 0.714 57 K HN 0.197 nan 8.250 nan 0.000 0.440 58 T N 0.838 115.416 114.554 0.041 0.000 2.708 58 T HA -0.204 4.165 4.350 0.032 0.000 0.266 58 T C 1.222 175.999 174.700 0.128 0.000 1.037 58 T CA 1.194 63.321 62.100 0.046 0.000 1.146 58 T CB -0.310 68.568 68.868 0.016 0.000 0.865 58 T HN 0.463 nan 8.240 nan 0.000 0.435 59 W N 2.215 123.518 121.300 0.005 0.000 2.333 59 W HA -0.172 4.506 4.660 0.031 0.000 0.316 59 W C 1.773 178.313 176.519 0.035 0.000 1.215 59 W CA 1.516 58.885 57.345 0.040 0.000 1.278 59 W CB -0.255 29.250 29.460 0.073 0.000 1.154 59 W HN 0.413 nan 8.180 nan 0.000 0.486 60 E N 0.010 120.301 120.200 0.151 0.000 2.333 60 E HA -0.151 4.218 4.350 0.032 0.000 0.198 60 E C 2.104 178.664 176.600 -0.067 0.000 1.007 60 E CA 1.305 57.711 56.400 0.010 0.000 0.845 60 E CB -0.238 29.513 29.700 0.085 0.000 0.766 60 E HN 0.084 nan 8.360 nan 0.000 0.507 61 S N 0.416 116.084 115.700 -0.053 0.000 2.527 61 S HA 0.075 4.564 4.470 0.032 0.000 0.222 61 S C 0.779 175.329 174.600 -0.082 0.000 0.985 61 S CA 0.155 58.317 58.200 -0.063 0.000 0.921 61 S CB 0.124 63.292 63.200 -0.053 0.000 0.772 61 S HN 0.131 nan 8.310 nan 0.000 0.529 62 I N 2.910 123.398 120.570 -0.137 0.000 2.395 62 I HA 0.236 4.425 4.170 0.032 0.000 0.289 62 I C -2.496 173.536 176.117 -0.142 0.000 1.023 62 I CA -2.622 58.603 61.300 -0.125 0.000 1.350 62 I CB 0.831 38.706 38.000 -0.208 0.000 1.409 62 I HN -0.152 nan 8.210 nan 0.000 0.507 63 P HA -0.064 nan 4.420 nan 0.000 0.264 63 P C 0.369 177.544 177.300 -0.208 0.000 1.183 63 P CA -0.089 62.961 63.100 -0.083 0.000 0.763 63 P CB 0.445 32.168 31.700 0.038 0.000 0.807 64 Q N 3.240 122.901 119.800 -0.233 0.000 2.197 64 Q HA -0.270 4.089 4.340 0.032 0.000 0.207 64 Q C 0.769 176.610 176.000 -0.265 0.000 0.984 64 Q CA 1.731 57.389 55.803 -0.241 0.000 0.869 64 Q CB -0.551 28.089 28.738 -0.162 0.000 0.906 64 Q HN 0.283 nan 8.270 nan 0.000 0.426 65 K N 0.213 120.372 120.400 -0.401 0.000 2.283 65 K HA -0.023 4.316 4.320 0.032 0.000 0.202 65 K C 0.795 177.126 176.600 -0.449 0.000 1.048 65 K CA 0.964 56.956 56.287 -0.492 0.000 0.948 65 K CB -0.016 32.025 32.500 -0.764 0.000 0.742 65 K HN 0.265 nan 8.250 nan 0.000 0.458 66 F N 1.447 121.337 119.950 -0.099 0.000 2.641 66 F HA 0.216 4.762 4.527 0.032 0.000 0.302 66 F C 0.306 176.034 175.800 -0.121 0.000 1.098 66 F CA -0.721 57.226 58.000 -0.089 0.000 1.318 66 F CB -0.189 38.767 39.000 -0.074 0.000 1.035 66 F HN -0.095 nan 8.300 nan 0.000 0.551 67 R N 0.363 120.820 120.500 -0.073 0.000 2.750 67 R HA 0.644 5.003 4.340 0.032 0.000 0.281 67 R C -3.146 173.137 176.300 -0.029 0.000 0.972 67 R CA -1.802 54.188 56.100 -0.183 0.000 0.912 67 R CB 1.128 30.997 30.300 -0.718 0.000 1.187 67 R HN -0.207 nan 8.270 nan 0.000 0.464 68 P HA 0.149 nan 4.420 nan 0.000 0.274 68 P C -0.268 177.134 177.300 0.171 0.000 1.256 68 P CA -0.621 62.644 63.100 0.274 0.000 0.795 68 P CB 0.645 32.552 31.700 0.345 0.000 1.038 69 L N 2.260 123.607 121.223 0.207 0.000 2.513 69 L HA 0.141 4.500 4.340 0.032 0.000 0.272 69 L C -1.633 175.305 176.870 0.113 0.000 1.187 69 L CA -1.562 53.367 54.840 0.148 0.000 0.895 69 L CB -0.386 41.778 42.059 0.175 0.000 1.147 69 L HN 0.261 nan 8.230 nan 0.000 0.483 70 P HA 0.028 nan 4.420 nan 0.000 0.272 70 P C -0.387 176.933 177.300 0.033 0.000 1.223 70 P CA -0.029 63.106 63.100 0.057 0.000 0.784 70 P CB 0.745 32.474 31.700 0.048 0.000 0.923 71 D N -1.126 119.291 120.400 0.028 0.000 3.079 71 D HA -0.170 4.489 4.640 0.032 0.000 0.214 71 D C 0.020 176.327 176.300 0.011 0.000 1.145 71 D CA 1.238 55.245 54.000 0.011 0.000 0.958 71 D CB -0.981 39.815 40.800 -0.008 0.000 1.117 71 D HN 0.571 nan 8.370 nan 0.000 0.416 72 R N -0.510 120.008 120.500 0.030 0.000 2.771 72 R HA 0.566 4.925 4.340 0.032 0.000 0.274 72 R C -0.693 175.644 176.300 0.062 0.000 0.987 72 R CA -0.977 55.147 56.100 0.040 0.000 0.908 72 R CB 1.691 32.015 30.300 0.039 0.000 1.213 72 R HN -0.034 nan 8.270 nan 0.000 0.468 73 L N 2.070 123.328 121.223 0.058 0.000 2.360 73 L HA 0.253 4.612 4.340 0.032 0.000 0.276 73 L C -0.677 176.238 176.870 0.074 0.000 1.121 73 L CA 0.363 55.235 54.840 0.054 0.000 0.845 73 L CB 0.390 42.471 42.059 0.038 0.000 1.143 73 L HN 0.507 nan 8.230 nan 0.000 0.452 74 N N 6.623 125.369 118.700 0.077 0.000 2.426 74 N HA 0.401 5.160 4.740 0.032 0.000 0.275 74 N C -0.969 174.539 175.510 -0.002 0.000 1.019 74 N CA -0.431 52.673 53.050 0.089 0.000 0.941 74 N CB 1.424 40.018 38.487 0.178 0.000 1.123 74 N HN 0.527 nan 8.380 nan 0.000 0.486 75 I N 3.205 123.784 120.570 0.016 0.000 2.433 75 I HA 0.394 4.583 4.170 0.032 0.000 0.292 75 I C -0.686 175.411 176.117 -0.033 0.000 1.001 75 I CA -0.771 60.520 61.300 -0.014 0.000 1.119 75 I CB 1.532 39.546 38.000 0.023 0.000 1.289 75 I HN 0.284 nan 8.210 nan 0.000 0.438 76 I N 6.885 127.410 120.570 -0.076 0.000 2.406 76 I HA 0.386 4.575 4.170 0.032 0.000 0.290 76 I C -0.430 175.712 176.117 0.041 0.000 0.999 76 I CA -0.182 61.076 61.300 -0.070 0.000 1.124 76 I CB 1.533 39.365 38.000 -0.279 0.000 1.289 76 I HN 0.287 nan 8.210 nan 0.000 0.441 77 L N 4.813 126.037 121.223 0.002 0.000 2.309 77 L HA 0.734 5.093 4.340 0.032 0.000 0.282 77 L C 0.096 176.854 176.870 -0.186 0.000 1.036 77 L CA -0.370 54.455 54.840 -0.025 0.000 0.806 77 L CB 1.702 43.746 42.059 -0.024 0.000 1.220 77 L HN 0.655 nan 8.230 nan 0.000 0.429 78 S N 1.376 116.894 115.700 -0.303 0.000 2.533 78 S HA 0.385 4.874 4.470 0.032 0.000 0.271 78 S C 0.401 174.829 174.600 -0.287 0.000 1.143 78 S CA -0.750 57.137 58.200 -0.521 0.000 0.891 78 S CB 1.770 64.185 63.200 -1.308 0.000 1.105 78 S HN 0.689 nan 8.310 nan 0.000 0.468 79 R N 1.410 121.784 120.500 -0.209 0.000 2.237 79 R HA -0.020 4.339 4.340 0.032 0.000 0.219 79 R C 1.885 178.127 176.300 -0.097 0.000 1.080 79 R CA 1.468 57.501 56.100 -0.112 0.000 0.995 79 R CB -0.185 30.066 30.300 -0.082 0.000 0.875 79 R HN 0.719 nan 8.270 nan 0.000 0.462 80 S N -0.880 114.725 115.700 -0.158 0.000 2.558 80 S HA 0.055 4.544 4.470 0.032 0.000 0.217 80 S C 0.177 174.798 174.600 0.034 0.000 0.975 80 S CA -0.243 57.906 58.200 -0.084 0.000 0.912 80 S CB 0.079 63.215 63.200 -0.106 0.000 0.776 80 S HN 0.039 nan 8.310 nan 0.000 0.526 81 Y N 2.786 123.041 120.300 -0.074 0.000 2.301 81 Y HA 0.561 5.130 4.550 0.032 0.000 0.325 81 Y C 0.798 176.684 175.900 -0.024 0.000 1.203 81 Y CA -1.868 56.189 58.100 -0.072 0.000 1.255 81 Y CB 0.340 38.702 38.460 -0.164 0.000 1.232 81 Y HN 0.143 nan 8.280 nan 0.000 0.501 82 E N 1.588 121.889 120.200 0.168 0.000 2.349 82 E HA 0.122 4.491 4.350 0.032 0.000 0.262 82 E C -0.557 176.084 176.600 0.068 0.000 1.088 82 E CA -0.587 55.864 56.400 0.084 0.000 0.899 82 E CB 0.510 30.240 29.700 0.050 0.000 1.044 82 E HN 0.471 nan 8.360 nan 0.000 0.420 83 N N 2.475 121.201 118.700 0.043 0.000 2.399 83 N HA 0.065 4.824 4.740 0.032 0.000 0.259 83 N C -0.197 175.315 175.510 0.002 0.000 1.160 83 N CA 0.293 53.360 53.050 0.028 0.000 0.946 83 N CB 0.646 39.146 38.487 0.022 0.000 1.156 83 N HN 0.439 nan 8.380 nan 0.000 0.489 84 E N 2.070 122.260 120.200 -0.016 0.000 2.366 84 E HA 0.377 4.746 4.350 0.032 0.000 0.278 84 E C -1.160 175.383 176.600 -0.096 0.000 0.923 84 E CA -0.646 55.720 56.400 -0.058 0.000 0.761 84 E CB 1.688 31.338 29.700 -0.083 0.000 1.231 84 E HN 0.322 nan 8.360 nan 0.000 0.443 85 I N 5.663 126.177 120.570 -0.093 0.000 2.312 85 I HA 0.123 4.312 4.170 0.032 0.000 0.291 85 I C 0.957 176.987 176.117 -0.145 0.000 1.031 85 I CA -0.501 60.736 61.300 -0.105 0.000 1.293 85 I CB 0.785 38.746 38.000 -0.066 0.000 1.403 85 I HN 0.649 nan 8.210 nan 0.000 0.484 86 I N 4.175 124.622 120.570 -0.204 0.000 2.206 86 I HA -0.049 4.140 4.170 0.032 0.000 0.239 86 I C 0.759 176.800 176.117 -0.125 0.000 1.078 86 I CA 1.412 62.579 61.300 -0.221 0.000 1.367 86 I CB -0.964 36.833 38.000 -0.339 0.000 1.078 86 I HN 0.653 nan 8.210 nan 0.000 0.413 87 D N -1.593 118.749 120.400 -0.098 0.000 2.895 87 D HA 0.054 4.713 4.640 0.032 0.000 0.320 87 D C 0.113 176.390 176.300 -0.039 0.000 1.249 87 D CA -0.503 53.465 54.000 -0.053 0.000 0.997 87 D CB 0.400 41.180 40.800 -0.034 0.000 1.430 87 D HN -0.175 nan 8.370 nan 0.000 0.558 88 D N -1.820 118.569 120.400 -0.020 0.000 2.378 88 D HA 0.006 4.665 4.640 0.032 0.000 0.222 88 D C 0.364 176.663 176.300 -0.002 0.000 0.980 88 D CA 0.832 54.825 54.000 -0.011 0.000 0.907 88 D CB 0.096 40.894 40.800 -0.004 0.000 0.899 88 D HN 0.250 nan 8.370 nan 0.000 0.527 89 N N -0.760 117.943 118.700 0.004 0.000 2.166 89 N HA 0.191 4.950 4.740 0.032 0.000 0.213 89 N C -0.461 175.061 175.510 0.020 0.000 1.222 89 N CA 0.008 53.075 53.050 0.027 0.000 0.900 89 N CB 1.633 40.155 38.487 0.058 0.000 1.055 89 N HN 0.191 nan 8.380 nan 0.000 0.515 90 I N 1.381 121.933 120.570 -0.030 0.000 2.533 90 I HA 0.431 4.620 4.170 0.032 0.000 0.290 90 I C -0.841 175.187 176.117 -0.149 0.000 1.056 90 I CA -0.530 60.710 61.300 -0.100 0.000 1.057 90 I CB 2.463 40.386 38.000 -0.129 0.000 1.240 90 I HN -0.314 nan 8.210 nan 0.000 0.423 91 I N 4.775 125.262 120.570 -0.139 0.000 2.608 91 I HA 0.400 4.589 4.170 0.032 0.000 0.295 91 I C -0.612 175.471 176.117 -0.056 0.000 1.049 91 I CA -0.525 60.710 61.300 -0.108 0.000 1.063 91 I CB 2.151 40.123 38.000 -0.048 0.000 1.248 91 I HN 0.530 nan 8.210 nan 0.000 0.424 92 H N 3.788 122.717 119.070 -0.236 0.000 2.469 92 H HA 0.814 5.389 4.556 0.032 0.000 0.342 92 H C -0.674 174.604 175.328 -0.083 0.000 1.115 92 H CA -0.846 55.031 56.048 -0.285 0.000 1.204 92 H CB 2.217 31.601 29.762 -0.629 0.000 1.492 92 H HN 0.726 nan 8.280 nan 0.000 0.499 93 A N 0.997 123.906 122.820 0.149 0.000 2.610 93 A HA 0.323 4.662 4.320 0.032 0.000 0.291 93 A C 0.098 177.754 177.584 0.120 0.000 1.086 93 A CA -0.386 51.717 52.037 0.110 0.000 0.677 93 A CB 1.117 20.152 19.000 0.058 0.000 1.278 93 A HN 0.685 nan 8.150 nan 0.000 0.414 94 S N -0.660 115.081 115.700 0.069 0.000 2.539 94 S HA 0.437 4.926 4.470 0.032 0.000 0.221 94 S C 0.466 175.073 174.600 0.012 0.000 0.987 94 S CA 0.672 58.888 58.200 0.028 0.000 0.929 94 S CB -0.464 62.748 63.200 0.020 0.000 0.832 94 S HN 2.106 nan 8.310 nan 0.000 0.492 95 S N -0.051 115.662 115.700 0.021 0.000 2.556 95 S HA 0.565 5.054 4.470 0.032 0.000 0.271 95 S C 0.435 175.049 174.600 0.023 0.000 1.135 95 S CA -0.829 57.381 58.200 0.018 0.000 0.858 95 S CB 0.981 64.190 63.200 0.016 0.000 1.114 95 S HN 0.173 nan 8.310 nan 0.000 0.468 96 I N 1.165 121.749 120.570 0.024 0.000 2.179 96 I HA -0.130 4.059 4.170 0.032 0.000 0.242 96 I C 2.366 178.498 176.117 0.026 0.000 1.088 96 I CA 1.948 63.266 61.300 0.030 0.000 1.357 96 I CB -0.201 37.821 38.000 0.037 0.000 1.051 96 I HN 1.022 nan 8.210 nan 0.000 0.409 97 E N 0.064 120.277 120.200 0.023 0.000 2.106 97 E HA -0.196 4.173 4.350 0.032 0.000 0.192 97 E C 2.214 178.824 176.600 0.017 0.000 0.984 97 E CA 1.382 57.794 56.400 0.019 0.000 0.806 97 E CB 0.068 29.778 29.700 0.018 0.000 0.750 97 E HN 0.504 nan 8.360 nan 0.000 0.458 98 S N 0.267 115.977 115.700 0.017 0.000 2.359 98 S HA -0.223 4.265 4.470 0.032 0.000 0.224 98 S C 2.122 176.732 174.600 0.016 0.000 1.035 98 S CA 1.417 59.627 58.200 0.016 0.000 1.018 98 S CB -0.384 62.828 63.200 0.020 0.000 0.876 98 S HN 0.484 nan 8.310 nan 0.000 0.448 99 S N 2.078 117.790 115.700 0.020 0.000 2.370 99 S HA -0.051 4.438 4.470 0.032 0.000 0.226 99 S C 1.771 176.379 174.600 0.013 0.000 1.033 99 S CA 1.104 59.315 58.200 0.019 0.000 1.011 99 S CB -0.777 62.437 63.200 0.024 0.000 0.852 99 S HN 0.470 nan 8.310 nan 0.000 0.457 100 L N 1.590 122.822 121.223 0.015 0.000 2.362 100 L HA 0.028 4.387 4.340 0.032 0.000 0.219 100 L C 2.097 178.971 176.870 0.007 0.000 1.134 100 L CA 0.573 55.420 54.840 0.011 0.000 0.807 100 L CB -0.694 41.373 42.059 0.013 0.000 0.927 100 L HN 0.320 nan 8.230 nan 0.000 0.447 101 N N -0.083 118.621 118.700 0.007 0.000 2.396 101 N HA -0.070 4.689 4.740 0.032 0.000 0.180 101 N C 1.444 176.954 175.510 0.000 0.000 1.028 101 N CA 0.851 53.904 53.050 0.004 0.000 0.893 101 N CB 0.088 38.578 38.487 0.005 0.000 0.967 101 N HN 0.209 nan 8.380 nan 0.000 0.440 102 L N 0.483 121.705 121.223 -0.000 0.000 2.591 102 L HA 0.157 4.516 4.340 0.032 0.000 0.228 102 L C 0.752 177.618 176.870 -0.006 0.000 1.133 102 L CA 0.218 55.054 54.840 -0.005 0.000 0.880 102 L CB -1.068 40.986 42.059 -0.009 0.000 1.033 102 L HN -0.087 nan 8.230 nan 0.000 0.450 103 V N -1.984 117.929 119.914 -0.002 0.000 2.732 103 V HA 0.922 5.061 4.120 0.032 0.000 0.310 103 V C -0.032 176.061 176.094 -0.002 0.000 1.053 103 V CA -0.466 61.833 62.300 -0.002 0.000 0.957 103 V CB 1.974 33.799 31.823 0.003 0.000 1.018 103 V HN 0.301 nan 8.190 nan 0.000 0.452 104 S N 1.095 116.793 115.700 -0.003 0.000 2.579 104 S HA 0.577 5.066 4.470 0.032 0.000 0.272 104 S C -0.605 173.993 174.600 -0.003 0.000 1.141 104 S CA -0.141 58.057 58.200 -0.004 0.000 0.843 104 S CB 1.713 64.910 63.200 -0.005 0.000 1.122 104 S HN 1.130 nan 8.310 nan 0.000 0.468 105 D N -0.272 120.125 120.400 -0.004 0.000 2.723 105 D HA -0.110 4.549 4.640 0.032 0.000 0.236 105 D C -0.737 175.561 176.300 -0.003 0.000 1.138 105 D CA 0.749 54.746 54.000 -0.005 0.000 0.676 105 D CB -1.178 39.620 40.800 -0.004 0.000 1.069 105 D HN 0.459 nan 8.370 nan 0.000 0.430 106 V N 0.394 120.305 119.914 -0.004 0.000 2.483 106 V HA 0.194 4.333 4.120 0.032 0.000 0.295 106 V C 1.379 177.464 176.094 -0.014 0.000 1.035 106 V CA -0.318 61.981 62.300 -0.002 0.000 0.896 106 V CB 2.364 34.188 31.823 0.002 0.000 0.986 106 V HN 0.074 nan 8.190 nan 0.000 0.447 107 E N 3.772 123.962 120.200 -0.015 0.000 2.057 107 E HA 0.214 4.583 4.350 0.032 0.000 0.191 107 E C 0.607 177.169 176.600 -0.064 0.000 0.959 107 E CA 0.191 56.569 56.400 -0.036 0.000 0.828 107 E CB 0.530 30.210 29.700 -0.034 0.000 0.800 107 E HN 0.592 nan 8.360 nan 0.000 0.460 108 R N 0.105 120.567 120.500 -0.064 0.000 2.854 108 R HA 0.508 4.867 4.340 0.032 0.000 0.271 108 R C -1.468 174.719 176.300 -0.189 0.000 0.996 108 R CA -0.703 55.288 56.100 -0.181 0.000 0.961 108 R CB 2.617 32.747 30.300 -0.283 0.000 1.182 108 R HN 0.063 nan 8.270 nan 0.000 0.479 109 V N 3.169 122.890 119.914 -0.322 0.000 2.495 109 V HA 0.604 4.743 4.120 0.032 0.000 0.298 109 V C -1.628 174.233 176.094 -0.388 0.000 1.031 109 V CA -0.487 61.695 62.300 -0.197 0.000 0.871 109 V CB 1.165 32.953 31.823 -0.059 0.000 0.988 109 V HN 0.557 nan 8.190 nan 0.000 0.432 110 F N 5.968 125.979 119.950 0.102 0.000 2.529 110 F HA 0.601 5.146 4.527 0.030 0.000 0.320 110 F C 0.168 176.061 175.800 0.155 0.000 1.118 110 F CA -0.634 57.451 58.000 0.141 0.000 0.915 110 F CB 1.942 41.015 39.000 0.122 0.000 1.161 110 F HN 0.292 nan 8.300 nan 0.000 0.445 111 I N 4.850 125.630 120.570 0.350 0.000 2.371 111 I HA 0.257 4.446 4.170 0.032 0.000 0.290 111 I C 0.890 177.232 176.117 0.376 0.000 1.028 111 I CA -0.113 61.358 61.300 0.285 0.000 1.345 111 I CB 1.133 39.283 38.000 0.251 0.000 1.407 111 I HN 0.674 nan 8.210 nan 0.000 0.501 112 I N 2.819 123.542 120.570 0.256 0.000 4.081 112 I HA 0.653 4.842 4.170 0.032 0.000 0.333 112 I C 0.537 176.663 176.117 0.014 0.000 1.413 112 I CA -0.235 61.238 61.300 0.288 0.000 1.110 112 I CB 0.284 38.525 38.000 0.402 0.000 1.082 112 I HN 0.692 nan 8.210 nan 0.000 0.402 113 G N 0.335 108.879 108.800 -0.427 0.000 2.371 113 G HA2 0.235 4.214 3.960 0.032 0.000 0.663 113 G HA3 0.235 4.214 3.960 0.032 0.000 0.663 113 G C -0.302 174.330 174.900 -0.447 0.000 1.311 113 G CA -0.559 44.020 45.100 -0.868 0.000 0.985 113 G HN 0.499 nan 8.290 nan 0.000 0.566 114 G N -1.123 107.464 108.800 -0.356 0.000 2.630 114 G HA2 0.700 4.679 3.960 0.032 0.000 0.223 114 G HA3 0.700 4.679 3.960 0.032 0.000 0.223 114 G C 1.624 176.334 174.900 -0.317 0.000 1.434 114 G CA 1.246 46.141 45.100 -0.342 0.000 1.057 114 G HN 1.949 nan 8.290 nan 0.000 0.570 115 A N -1.012 121.772 122.820 -0.059 0.000 1.902 115 A HA -0.057 4.282 4.320 0.032 0.000 0.217 115 A C 2.104 179.733 177.584 0.076 0.000 1.181 115 A CA 2.256 54.348 52.037 0.091 0.000 0.623 115 A CB -0.662 18.366 19.000 0.046 0.000 0.818 115 A HN 0.717 nan 8.150 nan 0.000 0.443 116 E N -0.385 119.821 120.200 0.009 0.000 2.051 116 E HA -0.169 4.200 4.350 0.032 0.000 0.192 116 E C 1.892 178.513 176.600 0.035 0.000 0.991 116 E CA 1.178 57.592 56.400 0.024 0.000 0.799 116 E CB -0.143 29.553 29.700 -0.006 0.000 0.748 116 E HN 0.490 nan 8.360 nan 0.000 0.449 117 I N 0.775 121.331 120.570 -0.023 0.000 2.091 117 I HA -0.304 3.885 4.170 0.032 0.000 0.239 117 I C 2.276 178.449 176.117 0.092 0.000 1.061 117 I CA 1.542 62.828 61.300 -0.022 0.000 1.317 117 I CB -1.430 36.495 38.000 -0.125 0.000 1.031 117 I HN 0.244 nan 8.210 nan 0.000 0.401 118 Y N 1.493 121.864 120.300 0.120 0.000 2.081 118 Y HA -0.254 4.317 4.550 0.035 0.000 0.280 118 Y C 2.545 178.617 175.900 0.286 0.000 1.163 118 Y CA 1.474 59.707 58.100 0.221 0.000 1.135 118 Y CB -1.310 37.292 38.460 0.237 0.000 0.970 118 Y HN 0.300 nan 8.280 nan 0.000 0.498 119 N N -0.049 118.886 118.700 0.393 0.000 2.289 119 N HA -0.132 4.627 4.740 0.032 0.000 0.184 119 N C 1.607 177.233 175.510 0.194 0.000 1.016 119 N CA 1.222 54.450 53.050 0.296 0.000 0.872 119 N CB -0.155 38.450 38.487 0.197 0.000 0.973 119 N HN 0.520 nan 8.380 nan 0.000 0.433 120 E N 0.105 120.395 120.200 0.150 0.000 2.075 120 E HA 0.029 4.398 4.350 0.032 0.000 0.190 120 E C 1.629 178.284 176.600 0.091 0.000 0.969 120 E CA 0.380 56.838 56.400 0.097 0.000 0.815 120 E CB -0.125 29.615 29.700 0.067 0.000 0.776 120 E HN 0.160 nan 8.360 nan 0.000 0.457 121 L N 1.123 122.409 121.223 0.105 0.000 2.465 121 L HA -0.067 4.292 4.340 0.032 0.000 0.224 121 L C 2.209 179.117 176.870 0.063 0.000 1.145 121 L CA 0.481 55.373 54.840 0.087 0.000 0.834 121 L CB -0.524 41.591 42.059 0.093 0.000 0.944 121 L HN 0.098 nan 8.230 nan 0.000 0.451 122 I N 0.045 120.630 120.570 0.024 0.000 2.361 122 I HA -0.240 3.949 4.170 0.032 0.000 0.251 122 I C 1.708 177.840 176.117 0.025 0.000 1.133 122 I CA 1.417 62.643 61.300 -0.125 0.000 1.413 122 I CB -0.285 37.468 38.000 -0.412 0.000 1.073 122 I HN 0.329 nan 8.210 nan 0.000 0.424 123 N N 1.063 119.795 118.700 0.052 0.000 2.314 123 N HA -0.013 4.746 4.740 0.032 0.000 0.200 123 N C 0.114 175.658 175.510 0.056 0.000 1.135 123 N CA 0.085 53.175 53.050 0.066 0.000 0.835 123 N CB -0.541 37.982 38.487 0.060 0.000 0.989 123 N HN 0.397 nan 8.380 nan 0.000 0.478 124 N N 1.071 119.807 118.700 0.060 0.000 2.426 124 N HA 0.024 4.783 4.740 0.032 0.000 0.275 124 N C 0.972 176.513 175.510 0.052 0.000 1.019 124 N CA -0.020 53.059 53.050 0.049 0.000 0.941 124 N CB 1.140 39.658 38.487 0.051 0.000 1.123 124 N HN -0.004 nan 8.380 nan 0.000 0.486 125 S N 3.618 119.336 115.700 0.029 0.000 2.537 125 S HA -0.063 4.426 4.470 0.032 0.000 0.240 125 S C 1.849 176.464 174.600 0.024 0.000 0.981 125 S CA 0.344 58.552 58.200 0.013 0.000 0.948 125 S CB -0.249 62.945 63.200 -0.010 0.000 0.759 125 S HN 0.643 nan 8.310 nan 0.000 0.531 126 L N 1.145 122.392 121.223 0.040 0.000 2.201 126 L HA 0.084 4.443 4.340 0.032 0.000 0.212 126 L C 0.523 177.440 176.870 0.079 0.000 1.105 126 L CA 0.259 55.127 54.840 0.048 0.000 0.775 126 L CB -0.411 41.675 42.059 0.045 0.000 0.913 126 L HN 0.230 nan 8.230 nan 0.000 0.440 127 V N 0.759 120.735 119.914 0.103 0.000 2.446 127 V HA -0.026 4.113 4.120 0.032 0.000 0.276 127 V C 1.204 177.431 176.094 0.221 0.000 1.030 127 V CA 0.725 63.126 62.300 0.168 0.000 1.033 127 V CB 1.048 32.967 31.823 0.161 0.000 0.993 127 V HN 0.388 nan 8.190 nan 0.000 0.477 128 S N 2.826 118.661 115.700 0.225 0.000 2.520 128 S HA 0.257 4.746 4.470 0.032 0.000 0.219 128 S C 0.271 174.895 174.600 0.041 0.000 1.028 128 S CA -0.200 58.056 58.200 0.094 0.000 0.921 128 S CB 0.196 63.415 63.200 0.030 0.000 0.844 128 S HN 0.778 nan 8.310 nan 0.000 0.495 129 H N 0.081 119.347 119.070 0.326 0.000 2.894 129 H HA 0.666 5.241 4.556 0.032 0.000 0.367 129 H C -1.383 174.003 175.328 0.098 0.000 1.144 129 H CA -0.675 55.523 56.048 0.250 0.000 1.180 129 H CB 1.575 31.376 29.762 0.064 0.000 1.758 129 H HN 0.096 nan 8.280 nan 0.000 0.541 130 L N 3.219 124.530 121.223 0.148 0.000 2.333 130 L HA 0.428 4.787 4.340 0.032 0.000 0.280 130 L C -1.014 175.934 176.870 0.131 0.000 1.004 130 L CA -0.869 53.956 54.840 -0.025 0.000 0.820 130 L CB 1.506 43.335 42.059 -0.383 0.000 1.247 130 L HN 0.286 nan 8.230 nan 0.000 0.416 131 L N 5.211 126.517 121.223 0.138 0.000 2.301 131 L HA 0.491 4.850 4.340 0.032 0.000 0.278 131 L C -0.317 176.685 176.870 0.219 0.000 1.022 131 L CA 0.256 55.220 54.840 0.207 0.000 0.854 131 L CB 0.976 43.173 42.059 0.230 0.000 1.226 131 L HN 0.432 nan 8.230 nan 0.000 0.429 132 I N 1.896 122.607 120.570 0.234 0.000 2.362 132 I HA 0.311 4.500 4.170 0.032 0.000 0.289 132 I C 0.058 176.293 176.117 0.197 0.000 0.994 132 I CA -0.393 60.999 61.300 0.153 0.000 1.158 132 I CB 1.723 39.749 38.000 0.042 0.000 1.315 132 I HN 0.399 nan 8.210 nan 0.000 0.451 133 T N 5.697 120.338 114.554 0.144 0.000 2.729 133 T HA 0.187 4.556 4.350 0.032 0.000 0.296 133 T C -0.032 174.658 174.700 -0.017 0.000 0.928 133 T CA -0.434 61.720 62.100 0.090 0.000 1.045 133 T CB 0.254 69.162 68.868 0.067 0.000 0.902 133 T HN 0.462 nan 8.240 nan 0.000 0.500 134 E N 3.462 123.663 120.200 0.001 0.000 2.089 134 E HA 0.300 4.669 4.350 0.032 0.000 0.284 134 E C -0.241 176.323 176.600 -0.060 0.000 1.023 134 E CA -0.273 56.119 56.400 -0.013 0.000 0.819 134 E CB 0.923 30.657 29.700 0.056 0.000 1.076 134 E HN 0.562 nan 8.360 nan 0.000 0.396 135 I N 2.749 123.238 120.570 -0.136 0.000 2.392 135 I HA 0.243 4.432 4.170 0.032 0.000 0.295 135 I C 0.447 176.546 176.117 -0.030 0.000 0.985 135 I CA -0.402 60.803 61.300 -0.159 0.000 1.221 135 I CB 1.130 38.812 38.000 -0.530 0.000 1.366 135 I HN 0.343 nan 8.210 nan 0.000 0.467 136 E N 4.306 124.544 120.200 0.064 0.000 2.288 136 E HA 0.445 4.814 4.350 0.032 0.000 0.268 136 E C -1.309 175.384 176.600 0.154 0.000 0.885 136 E CA -0.782 55.670 56.400 0.087 0.000 0.767 136 E CB 3.001 32.722 29.700 0.035 0.000 1.220 136 E HN 0.494 nan 8.360 nan 0.000 0.427 137 H N 2.576 121.641 119.070 -0.009 0.000 2.996 137 H HA 0.206 4.780 4.556 0.030 0.000 0.368 137 H C -2.096 173.177 175.328 -0.090 0.000 1.185 137 H CA -1.798 54.182 56.048 -0.113 0.000 1.160 137 H CB 2.267 31.919 29.762 -0.184 0.000 1.820 137 H HN 0.281 nan 8.280 nan 0.000 0.547 138 P HA -0.100 nan 4.420 nan 0.000 0.216 138 P C 0.444 177.741 177.300 -0.004 0.000 1.150 138 P CA 0.792 63.785 63.100 -0.179 0.000 0.837 138 P CB 0.583 32.113 31.700 -0.283 0.000 0.786 139 S N -0.265 115.553 115.700 0.197 0.000 2.204 139 S HA 0.339 4.828 4.470 0.032 0.000 0.147 139 S C -1.926 172.804 174.600 0.218 0.000 1.711 139 S CA -1.426 56.894 58.200 0.201 0.000 1.274 139 S CB 0.495 63.771 63.200 0.127 0.000 1.257 139 S HN -0.097 nan 8.310 nan 0.000 0.404 140 P HA -0.094 nan 4.420 nan 0.000 0.221 140 P C 0.588 177.895 177.300 0.010 0.000 1.145 140 P CA 1.075 64.201 63.100 0.043 0.000 0.795 140 P CB 0.111 31.863 31.700 0.087 0.000 0.775 141 E N 0.301 120.516 120.200 0.025 0.000 2.274 141 E HA -0.087 4.282 4.350 0.032 0.000 0.194 141 E C 2.050 178.643 176.600 -0.011 0.000 0.996 141 E CA 1.194 57.604 56.400 0.017 0.000 0.840 141 E CB -0.963 28.748 29.700 0.019 0.000 0.772 141 E HN 0.378 nan 8.360 nan 0.000 0.491 142 S N 0.283 115.964 115.700 -0.031 0.000 2.522 142 S HA 0.033 4.522 4.470 0.032 0.000 0.227 142 S C 0.836 175.379 174.600 -0.096 0.000 0.986 142 S CA -0.071 58.099 58.200 -0.050 0.000 0.929 142 S CB -0.328 62.860 63.200 -0.021 0.000 0.769 142 S HN 0.112 nan 8.310 nan 0.000 0.529 143 I N 3.085 123.583 120.570 -0.120 0.000 2.312 143 I HA 0.252 4.441 4.170 0.032 0.000 0.291 143 I C -0.256 175.786 176.117 -0.126 0.000 1.031 143 I CA -0.511 60.720 61.300 -0.115 0.000 1.293 143 I CB 0.779 38.743 38.000 -0.060 0.000 1.403 143 I HN 0.048 nan 8.210 nan 0.000 0.484 144 E N 7.460 127.497 120.200 -0.272 0.000 2.344 144 E HA 0.399 4.768 4.350 0.032 0.000 0.270 144 E C -0.623 175.725 176.600 -0.419 0.000 1.021 144 E CA 0.107 56.234 56.400 -0.454 0.000 0.887 144 E CB 1.375 30.522 29.700 -0.921 0.000 0.997 144 E HN 0.492 nan 8.360 nan 0.000 0.429 145 M N 1.757 121.292 119.600 -0.108 0.000 2.470 145 M HA 0.120 4.619 4.480 0.032 0.000 0.285 145 M C -0.962 175.405 176.300 0.112 0.000 1.213 145 M CA -0.366 54.918 55.300 -0.026 0.000 0.901 145 M CB 1.977 34.474 32.600 -0.172 0.000 1.718 145 M HN 0.331 nan 8.290 nan 0.000 0.469 146 D N -0.539 119.871 120.400 0.016 0.000 2.520 146 D HA 0.190 4.849 4.640 0.032 0.000 0.223 146 D C -0.588 175.674 176.300 -0.064 0.000 1.186 146 D CA 0.107 54.151 54.000 0.075 0.000 0.821 146 D CB 0.697 41.537 40.800 0.066 0.000 1.072 146 D HN 0.411 nan 8.370 nan 0.000 0.518 147 T N 0.294 114.593 114.554 -0.426 0.000 2.881 147 T HA 0.605 4.974 4.350 0.032 0.000 0.290 147 T C -1.289 173.003 174.700 -0.679 0.000 1.000 147 T CA -0.419 61.487 62.100 -0.323 0.000 0.978 147 T CB 1.263 70.001 68.868 -0.217 0.000 0.997 147 T HN -0.076 nan 8.240 nan 0.000 0.443 148 F N 1.201 121.132 119.950 -0.031 0.000 2.599 148 F HA 0.547 5.093 4.527 0.032 0.000 0.311 148 F C -0.274 175.447 175.800 -0.132 0.000 1.076 148 F CA -1.293 56.665 58.000 -0.069 0.000 0.937 148 F CB 1.326 40.296 39.000 -0.050 0.000 1.282 148 F HN 0.248 nan 8.300 nan 0.000 0.460 149 L N 2.590 123.757 121.223 -0.094 0.000 2.416 149 L HA 0.314 4.673 4.340 0.032 0.000 0.272 149 L C 0.146 176.910 176.870 -0.177 0.000 1.161 149 L CA -0.349 54.252 54.840 -0.398 0.000 0.845 149 L CB 0.753 42.241 42.059 -0.952 0.000 1.119 149 L HN 0.649 nan 8.230 nan 0.000 0.464 150 K N 2.513 122.873 120.400 -0.067 0.000 2.602 150 K HA 0.396 4.735 4.320 0.032 0.000 0.201 150 K C -1.313 175.441 176.600 0.256 0.000 1.070 150 K CA -0.495 55.841 56.287 0.081 0.000 1.026 150 K CB 0.328 32.883 32.500 0.092 0.000 1.534 150 K HN 0.097 nan 8.250 nan 0.000 0.560 151 F N 2.572 122.479 119.950 -0.072 0.000 2.436 151 F HA 0.335 4.878 4.527 0.026 0.000 0.340 151 F C -1.802 173.954 175.800 -0.073 0.000 1.113 151 F CA -3.254 54.672 58.000 -0.124 0.000 1.022 151 F CB 1.416 40.238 39.000 -0.296 0.000 1.128 151 F HN 0.291 nan 8.300 nan 0.000 0.466 152 P HA 0.192 nan 4.420 nan 0.000 0.225 152 P C 0.714 178.155 177.300 0.235 0.000 1.813 152 P CA 0.136 63.336 63.100 0.167 0.000 1.013 152 P CB -0.038 31.765 31.700 0.172 0.000 1.961 153 L N 1.011 122.318 121.223 0.140 0.000 2.450 153 L HA -0.160 4.199 4.340 0.032 0.000 0.224 153 L C 2.131 179.179 176.870 0.297 0.000 1.149 153 L CA 0.958 55.892 54.840 0.156 0.000 0.816 153 L CB -0.617 41.382 42.059 -0.100 0.000 0.932 153 L HN 0.179 nan 8.230 nan 0.000 0.449 154 E N -1.071 119.259 120.200 0.218 0.000 2.409 154 E HA -0.105 4.264 4.350 0.032 0.000 0.198 154 E C 1.708 178.412 176.600 0.174 0.000 1.024 154 E CA 0.664 57.174 56.400 0.184 0.000 0.861 154 E CB -0.510 29.265 29.700 0.125 0.000 0.788 154 E HN 0.233 nan 8.360 nan 0.000 0.521 155 S N -0.392 115.431 115.700 0.205 0.000 2.556 155 S HA 0.157 4.646 4.470 0.032 0.000 0.216 155 S C -0.499 174.066 174.600 -0.058 0.000 0.970 155 S CA -0.322 57.913 58.200 0.058 0.000 0.912 155 S CB -0.043 63.156 63.200 -0.000 0.000 0.790 155 S HN 0.255 nan 8.310 nan 0.000 0.504 156 W N 0.628 122.004 121.300 0.126 0.000 2.864 156 W HA 0.500 5.173 4.660 0.023 0.000 0.343 156 W C -0.456 176.249 176.519 0.309 0.000 1.109 156 W CA -0.610 56.860 57.345 0.208 0.000 1.192 156 W CB 1.095 30.701 29.460 0.243 0.000 1.426 156 W HN -0.319 nan 8.180 nan 0.000 0.529 157 T N 2.176 117.007 114.554 0.461 0.000 2.792 157 T HA 0.249 4.618 4.350 0.032 0.000 0.280 157 T C -0.586 174.104 174.700 -0.017 0.000 0.990 157 T CA -0.890 61.325 62.100 0.192 0.000 0.960 157 T CB 1.109 70.019 68.868 0.070 0.000 0.939 157 T HN 0.216 nan 8.240 nan 0.000 0.439 158 K N 3.538 123.630 120.400 -0.513 0.000 2.297 158 K HA 0.174 4.513 4.320 0.032 0.000 0.286 158 K C 0.007 176.345 176.600 -0.437 0.000 1.053 158 K CA -0.539 55.124 56.287 -1.040 0.000 0.940 158 K CB 0.485 32.096 32.500 -1.481 0.000 1.019 158 K HN 0.442 nan 8.250 nan 0.000 0.475 159 Q N 3.502 123.121 119.800 -0.301 0.000 2.256 159 Q HA 0.342 4.701 4.340 0.032 0.000 0.232 159 Q C -2.082 173.849 176.000 -0.115 0.000 0.965 159 Q CA -1.897 53.830 55.803 -0.126 0.000 0.908 159 Q CB 0.655 29.376 28.738 -0.028 0.000 1.209 159 Q HN 0.615 nan 8.270 nan 0.000 0.489 160 P HA 0.086 nan 4.420 nan 0.000 0.274 160 P C 0.322 177.619 177.300 -0.005 0.000 1.237 160 P CA -0.187 62.893 63.100 -0.034 0.000 0.793 160 P CB 0.880 32.572 31.700 -0.014 0.000 0.977 161 K N 1.080 121.482 120.400 0.005 0.000 2.160 161 K HA -0.165 4.174 4.320 0.032 0.000 0.206 161 K C 1.860 178.494 176.600 0.056 0.000 1.047 161 K CA 2.021 58.329 56.287 0.035 0.000 0.930 161 K CB -0.304 32.215 32.500 0.033 0.000 0.720 161 K HN 0.550 nan 8.250 nan 0.000 0.450 162 S N 0.712 116.439 115.700 0.044 0.000 2.383 162 S HA -0.156 4.333 4.470 0.032 0.000 0.229 162 S C 1.660 176.306 174.600 0.076 0.000 1.030 162 S CA 1.029 59.261 58.200 0.054 0.000 1.002 162 S CB -0.250 62.974 63.200 0.040 0.000 0.829 162 S HN 0.308 nan 8.310 nan 0.000 0.467 163 E N 1.142 121.388 120.200 0.076 0.000 2.072 163 E HA 0.000 4.369 4.350 0.032 0.000 0.191 163 E C 2.082 178.776 176.600 0.157 0.000 0.985 163 E CA 0.787 57.254 56.400 0.111 0.000 0.801 163 E CB -0.567 29.191 29.700 0.097 0.000 0.750 163 E HN 0.514 nan 8.360 nan 0.000 0.452 164 L N 1.493 122.796 121.223 0.133 0.000 2.046 164 L HA -0.217 4.142 4.340 0.032 0.000 0.208 164 L C 2.455 179.453 176.870 0.214 0.000 1.077 164 L CA 1.861 56.806 54.840 0.174 0.000 0.747 164 L CB -0.650 41.498 42.059 0.148 0.000 0.896 164 L HN -0.004 nan 8.230 nan 0.000 0.432 165 Q N 0.128 120.022 119.800 0.156 0.000 2.077 165 Q HA -0.262 4.097 4.340 0.032 0.000 0.206 165 Q C 2.220 178.301 176.000 0.136 0.000 0.989 165 Q CA 2.204 58.089 55.803 0.137 0.000 0.853 165 Q CB -0.170 28.627 28.738 0.098 0.000 0.907 165 Q HN 0.540 nan 8.270 nan 0.000 0.418 166 K N -1.072 119.409 120.400 0.134 0.000 2.148 166 K HA -0.118 4.221 4.320 0.032 0.000 0.204 166 K C 1.871 178.550 176.600 0.131 0.000 1.050 166 K CA 1.158 57.511 56.287 0.110 0.000 0.942 166 K CB -0.290 32.273 32.500 0.105 0.000 0.724 166 K HN 0.197 nan 8.250 nan 0.000 0.446 167 F N 1.093 121.071 119.950 0.047 0.000 2.134 167 F HA -0.184 4.364 4.527 0.035 0.000 0.299 167 F C 1.832 177.653 175.800 0.035 0.000 1.097 167 F CA 1.257 59.276 58.000 0.032 0.000 1.264 167 F CB 0.012 39.040 39.000 0.046 0.000 1.001 167 F HN -0.151 nan 8.300 nan 0.000 0.479 168 V N -1.603 118.472 119.914 0.268 0.000 3.608 168 V HA 0.424 4.563 4.120 0.032 0.000 0.269 168 V C 1.460 177.579 176.094 0.042 0.000 1.245 168 V CA 0.522 62.911 62.300 0.149 0.000 1.138 168 V CB -0.766 31.168 31.823 0.185 0.000 0.841 168 V HN 0.669 nan 8.190 nan 0.000 0.451 169 G N 1.459 110.281 108.800 0.035 0.000 2.596 169 G HA2 -0.403 3.576 3.960 0.032 0.000 0.304 169 G HA3 -0.403 3.576 3.960 0.032 0.000 0.304 169 G C 0.519 175.433 174.900 0.023 0.000 1.189 169 G CA 0.691 45.798 45.100 0.011 0.000 0.986 169 G HN 0.427 nan 8.290 nan 0.000 0.548 170 D N 1.598 122.004 120.400 0.009 0.000 2.264 170 D HA 0.061 4.720 4.640 0.032 0.000 0.208 170 D C 1.617 177.931 176.300 0.023 0.000 0.966 170 D CA 1.368 55.376 54.000 0.013 0.000 0.864 170 D CB -0.608 40.193 40.800 0.002 0.000 0.933 170 D HN 0.484 nan 8.370 nan 0.000 0.499 171 T N 1.320 115.887 114.554 0.021 0.000 2.905 171 T HA 0.050 4.419 4.350 0.032 0.000 0.299 171 T C 0.558 175.301 174.700 0.071 0.000 1.024 171 T CA -0.182 61.938 62.100 0.033 0.000 1.151 171 T CB 1.314 70.187 68.868 0.008 0.000 0.987 171 T HN -0.220 nan 8.240 nan 0.000 0.535 172 V N 5.632 125.592 119.914 0.076 0.000 2.508 172 V HA 0.180 4.319 4.120 0.032 0.000 0.281 172 V C 0.413 176.589 176.094 0.137 0.000 1.041 172 V CA -0.176 62.179 62.300 0.092 0.000 1.016 172 V CB 0.250 32.119 31.823 0.076 0.000 0.984 172 V HN 0.649 nan 8.190 nan 0.000 0.478 173 L N 5.832 127.141 121.223 0.143 0.000 2.313 173 L HA 0.490 4.849 4.340 0.032 0.000 0.273 173 L C 0.356 177.318 176.870 0.153 0.000 1.028 173 L CA -0.229 54.734 54.840 0.205 0.000 0.871 173 L CB 0.866 43.050 42.059 0.208 0.000 1.242 173 L HN 0.618 nan 8.230 nan 0.000 0.434 174 E N 1.842 122.133 120.200 0.151 0.000 2.349 174 E HA 0.215 4.583 4.350 0.032 0.000 0.262 174 E C -0.891 175.684 176.600 -0.041 0.000 1.088 174 E CA -0.569 55.852 56.400 0.035 0.000 0.899 174 E CB 1.265 30.969 29.700 0.006 0.000 1.044 174 E HN 0.413 nan 8.360 nan 0.000 0.420 175 D N 1.582 121.935 120.400 -0.077 0.000 2.181 175 D HA 0.079 4.738 4.640 0.032 0.000 0.248 175 D C -0.658 175.537 176.300 -0.175 0.000 1.020 175 D CA -0.279 53.651 54.000 -0.118 0.000 0.891 175 D CB 1.006 41.765 40.800 -0.067 0.000 1.187 175 D HN 0.341 nan 8.370 nan 0.000 0.443 176 D N 1.178 121.451 120.400 -0.212 0.000 2.740 176 D HA -0.184 4.475 4.640 0.032 0.000 0.231 176 D C 0.094 176.219 176.300 -0.292 0.000 1.194 176 D CA 0.683 54.549 54.000 -0.223 0.000 0.673 176 D CB -0.966 39.753 40.800 -0.136 0.000 0.995 176 D HN 0.414 nan 8.370 nan 0.000 0.411 177 I N 0.369 120.635 120.570 -0.507 0.000 2.556 177 I HA -0.001 4.188 4.170 0.032 0.000 0.284 177 I C 1.143 176.943 176.117 -0.528 0.000 1.114 177 I CA 0.465 61.400 61.300 -0.609 0.000 1.418 177 I CB 0.537 37.929 38.000 -1.013 0.000 1.394 177 I HN -0.219 nan 8.210 nan 0.000 0.552 178 K N 6.544 126.791 120.400 -0.256 0.000 2.292 178 K HA 0.577 4.916 4.320 0.032 0.000 0.257 178 K C -0.965 175.644 176.600 0.015 0.000 0.940 178 K CA -0.728 55.505 56.287 -0.088 0.000 0.811 178 K CB 1.926 34.389 32.500 -0.062 0.000 1.120 178 K HN 0.513 nan 8.250 nan 0.000 0.428 179 E N 1.598 121.884 120.200 0.143 0.000 2.302 179 E HA 0.273 4.642 4.350 0.032 0.000 0.263 179 E C -0.048 176.695 176.600 0.238 0.000 0.897 179 E CA -0.542 55.974 56.400 0.193 0.000 0.809 179 E CB 1.806 31.661 29.700 0.258 0.000 1.270 179 E HN 0.833 nan 8.360 nan 0.000 0.410 180 G N 3.915 112.804 108.800 0.148 0.000 2.583 180 G HA2 -0.339 3.640 3.960 0.032 0.000 0.292 180 G HA3 -0.339 3.640 3.960 0.032 0.000 0.292 180 G C 0.289 175.207 174.900 0.029 0.000 1.203 180 G CA 0.384 45.554 45.100 0.117 0.000 0.987 180 G HN 0.644 nan 8.290 nan 0.000 0.554 181 D N 0.609 120.959 120.400 -0.082 0.000 2.339 181 D HA 0.238 4.897 4.640 0.032 0.000 0.217 181 D C 0.527 176.617 176.300 -0.349 0.000 1.050 181 D CA 0.432 54.246 54.000 -0.308 0.000 0.856 181 D CB 0.069 40.562 40.800 -0.513 0.000 0.922 181 D HN 0.157 nan 8.370 nan 0.000 0.518 182 F N 0.868 120.842 119.950 0.041 0.000 2.399 182 F HA 0.295 4.840 4.527 0.029 0.000 0.334 182 F C 0.980 176.800 175.800 0.034 0.000 1.097 182 F CA -0.311 57.723 58.000 0.057 0.000 1.076 182 F CB 1.483 40.521 39.000 0.063 0.000 1.162 182 F HN -0.431 nan 8.300 nan 0.000 0.495 183 T N 2.940 117.609 114.554 0.192 0.000 2.841 183 T HA 0.584 4.953 4.350 0.032 0.000 0.283 183 T C -1.333 173.416 174.700 0.082 0.000 1.000 183 T CA -0.642 61.484 62.100 0.043 0.000 0.977 183 T CB 1.121 69.962 68.868 -0.045 0.000 0.979 183 T HN 0.466 nan 8.240 nan 0.000 0.446 184 Y N 0.371 120.575 120.300 -0.161 0.000 2.615 184 Y HA 0.815 5.383 4.550 0.030 0.000 0.341 184 Y C -1.102 174.583 175.900 -0.359 0.000 1.089 184 Y CA -1.426 56.518 58.100 -0.260 0.000 1.049 184 Y CB 1.369 39.636 38.460 -0.321 0.000 1.296 184 Y HN 0.552 nan 8.280 nan 0.000 0.470 185 N N -0.118 118.449 118.700 -0.221 0.000 2.277 185 N HA 0.429 5.188 4.740 0.032 0.000 0.286 185 N C -2.163 173.167 175.510 -0.300 0.000 1.140 185 N CA -0.822 52.021 53.050 -0.345 0.000 0.799 185 N CB 1.717 40.112 38.487 -0.154 0.000 1.596 185 N HN 0.516 nan 8.380 nan 0.000 0.473 186 Y N 0.317 120.579 120.300 -0.063 0.000 2.304 186 Y HA 0.513 5.082 4.550 0.032 0.000 0.328 186 Y C 0.935 176.846 175.900 0.018 0.000 1.123 186 Y CA -0.628 57.420 58.100 -0.087 0.000 1.218 186 Y CB 1.148 39.443 38.460 -0.275 0.000 1.207 186 Y HN 0.431 nan 8.280 nan 0.000 0.495 187 T N 0.798 115.500 114.554 0.248 0.000 2.896 187 T HA 0.716 5.085 4.350 0.032 0.000 0.297 187 T C -1.652 173.190 174.700 0.238 0.000 1.108 187 T CA -0.895 61.320 62.100 0.191 0.000 1.004 187 T CB 1.833 70.840 68.868 0.232 0.000 1.159 187 T HN 0.477 nan 8.240 nan 0.000 0.499 188 L N 1.133 122.424 121.223 0.113 0.000 2.386 188 L HA 0.882 5.241 4.340 0.032 0.000 0.271 188 L C -2.146 174.784 176.870 0.099 0.000 0.993 188 L CA -0.507 54.417 54.840 0.141 0.000 0.819 188 L CB 1.600 43.685 42.059 0.044 0.000 1.294 188 L HN 0.863 nan 8.230 nan 0.000 0.414 189 W N 2.887 124.241 121.300 0.090 0.000 2.819 189 W HA 0.785 5.453 4.660 0.014 0.000 0.337 189 W C -0.358 176.351 176.519 0.317 0.000 1.077 189 W CA -0.327 57.127 57.345 0.183 0.000 1.226 189 W CB 2.295 31.832 29.460 0.128 0.000 1.419 189 W HN 0.697 nan 8.180 nan 0.000 0.502 190 T N -1.186 113.678 114.554 0.516 0.000 2.907 190 T HA 0.673 5.042 4.350 0.032 0.000 0.290 190 T C -0.335 174.403 174.700 0.064 0.000 1.066 190 T CA -1.314 60.952 62.100 0.275 0.000 1.012 190 T CB 1.563 70.445 68.868 0.023 0.000 1.184 190 T HN 0.359 nan 8.240 nan 0.000 0.522 191 R N 1.218 121.448 120.500 -0.450 0.000 2.490 191 R HA 0.342 4.701 4.340 0.032 0.000 0.280 191 R C 0.789 176.886 176.300 -0.338 0.000 1.077 191 R CA -0.725 54.912 56.100 -0.771 0.000 1.065 191 R CB 0.730 30.530 30.300 -0.834 0.000 1.003 191 R HN 0.706 nan 8.270 nan 0.000 0.470 192 K N 0.000 120.228 120.400 -0.286 0.000 2.780 192 K HA 0.000 4.339 4.320 0.032 0.000 0.191 192 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 192 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543