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 2d5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVLVLKSSI LAGYSQSNQL SDYFVEQWRE KHSADEITVR DLAANPIPVL DATA SEQUENCE DGELVGALRP SDAPLTPRQQ EALALSDELI AELKAHDVIV IAAPMYNFNI DATA SEQUENCE STQLKNYFDL VARAGVTFRY TENGPEGLVT GKKAIVITSR GGIHKDGPTD DATA SEQUENCE LVTPYLSTFL GFIGITDVKF VFAEGIAYGP EMAAKAQSDA KAAIDSIVSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.674 174.600 0.123 0.000 1.055 1 S CA 0.000 58.287 58.200 0.146 0.000 1.107 1 S CB 0.000 63.295 63.200 0.158 0.000 0.593 2 K N 0.705 121.132 120.400 0.046 0.000 2.345 2 K HA 0.740 5.061 4.320 0.001 0.000 0.255 2 K C -1.642 174.985 176.600 0.046 0.000 0.934 2 K CA -0.683 55.619 56.287 0.026 0.000 0.801 2 K CB 2.252 34.666 32.500 -0.144 0.000 1.137 2 K HN 0.370 nan 8.250 nan 0.000 0.424 3 V N 4.070 123.994 119.914 0.017 0.000 2.384 3 V HA 0.283 4.403 4.120 0.001 0.000 0.287 3 V C -0.787 175.208 176.094 -0.165 0.000 1.020 3 V CA -0.941 61.221 62.300 -0.230 0.000 0.850 3 V CB 1.448 32.933 31.823 -0.564 0.000 0.987 3 V HN 0.534 nan 8.190 nan 0.000 0.436 4 L N 6.890 127.931 121.223 -0.304 0.000 2.282 4 L HA 0.637 4.978 4.340 0.001 0.000 0.288 4 L C -0.398 176.249 176.870 -0.372 0.000 1.033 4 L CA 0.104 54.659 54.840 -0.475 0.000 0.807 4 L CB 1.675 43.401 42.059 -0.555 0.000 1.209 4 L HN 0.441 nan 8.230 nan 0.000 0.423 5 V N 6.960 126.676 119.914 -0.329 0.000 2.334 5 V HA 0.394 4.514 4.120 0.001 0.000 0.281 5 V C -0.084 175.845 176.094 -0.275 0.000 1.016 5 V CA -0.510 61.612 62.300 -0.296 0.000 0.832 5 V CB 1.210 32.897 31.823 -0.227 0.000 0.999 5 V HN 0.561 nan 8.190 nan 0.000 0.439 6 L N 5.761 126.802 121.223 -0.303 0.000 2.265 6 L HA 0.542 4.882 4.340 0.001 0.000 0.289 6 L C 0.187 176.896 176.870 -0.268 0.000 1.033 6 L CA -0.373 54.268 54.840 -0.331 0.000 0.814 6 L CB 1.156 42.940 42.059 -0.458 0.000 1.203 6 L HN 0.516 nan 8.230 nan 0.000 0.423 7 K N 1.279 121.547 120.400 -0.220 0.000 2.138 7 K HA 0.434 4.755 4.320 0.001 0.000 0.263 7 K C 0.428 176.929 176.600 -0.165 0.000 0.965 7 K CA -0.314 55.873 56.287 -0.167 0.000 0.868 7 K CB 1.809 34.240 32.500 -0.115 0.000 1.083 7 K HN 0.651 nan 8.250 nan 0.000 0.443 8 S N -0.616 115.000 115.700 -0.140 0.000 2.820 8 S HA 0.028 4.498 4.470 0.001 0.000 0.265 8 S C 0.320 174.890 174.600 -0.051 0.000 1.043 8 S CA -0.532 57.592 58.200 -0.126 0.000 1.245 8 S CB 0.488 63.570 63.200 -0.196 0.000 1.187 8 S HN 0.385 nan 8.310 nan 0.000 0.673 9 S N 1.995 117.683 115.700 -0.020 0.000 2.563 9 S HA 0.290 4.760 4.470 0.001 0.000 0.284 9 S C 1.097 175.774 174.600 0.127 0.000 1.331 9 S CA -0.212 58.047 58.200 0.098 0.000 1.047 9 S CB -0.032 63.215 63.200 0.078 0.000 0.859 9 S HN 0.633 nan 8.310 nan 0.000 0.514 10 I N 2.398 123.088 120.570 0.200 0.000 3.861 10 I HA 0.305 4.476 4.170 0.001 0.000 0.329 10 I C 0.240 176.388 176.117 0.052 0.000 1.321 10 I CA 0.255 61.599 61.300 0.074 0.000 1.126 10 I CB -0.121 37.879 38.000 0.001 0.000 1.018 10 I HN 0.459 nan 8.210 nan 0.000 0.407 11 L N 1.255 122.534 121.223 0.093 0.000 2.808 11 L HA 0.591 4.932 4.340 0.001 0.000 0.246 11 L C 1.570 178.502 176.870 0.103 0.000 1.153 11 L CA 0.223 55.129 54.840 0.111 0.000 0.956 11 L CB -0.170 41.975 42.059 0.143 0.000 1.270 11 L HN 0.463 nan 8.230 nan 0.000 0.528 12 A N 1.257 124.103 122.820 0.044 0.000 5.391 12 A HA -0.347 3.974 4.320 0.001 0.000 0.315 12 A C 1.703 179.251 177.584 -0.060 0.000 1.874 12 A CA 1.411 53.440 52.037 -0.013 0.000 0.714 12 A CB -1.905 17.078 19.000 -0.027 0.000 1.335 12 A HN 0.441 nan 8.150 nan 0.000 0.382 13 G N -3.335 105.356 108.800 -0.181 0.000 2.443 13 G HA2 0.071 4.031 3.960 0.001 0.000 0.219 13 G HA3 0.071 4.031 3.960 0.001 0.000 0.219 13 G C 1.079 175.799 174.900 -0.300 0.000 1.131 13 G CA 1.743 46.680 45.100 -0.271 0.000 0.775 13 G HN 0.735 nan 8.290 nan 0.000 0.547 14 Y N 1.215 121.523 120.300 0.013 0.000 2.583 14 Y HA 0.198 4.748 4.550 0.000 0.000 0.293 14 Y C 1.991 177.905 175.900 0.023 0.000 1.157 14 Y CA -0.390 57.719 58.100 0.016 0.000 1.315 14 Y CB -0.336 38.130 38.460 0.011 0.000 1.021 14 Y HN 0.123 nan 8.280 nan 0.000 0.536 15 S N 1.045 116.816 115.700 0.119 0.000 2.525 15 S HA -0.043 4.428 4.470 0.001 0.000 0.285 15 S C 1.293 175.937 174.600 0.073 0.000 1.283 15 S CA -0.589 57.669 58.200 0.096 0.000 1.072 15 S CB 0.663 63.902 63.200 0.064 0.000 0.867 15 S HN 0.317 nan 8.310 nan 0.000 0.492 16 Q N 3.698 123.544 119.800 0.077 0.000 2.084 16 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 16 Q C 2.505 178.530 176.000 0.042 0.000 0.978 16 Q CA 1.956 57.795 55.803 0.060 0.000 0.844 16 Q CB -0.972 27.805 28.738 0.065 0.000 0.898 16 Q HN 0.989 nan 8.270 nan 0.000 0.426 17 S N 0.960 116.675 115.700 0.025 0.000 2.402 17 S HA -0.076 4.394 4.470 0.001 0.000 0.229 17 S C 1.609 176.209 174.600 0.001 0.000 1.021 17 S CA 0.985 59.184 58.200 -0.001 0.000 0.974 17 S CB -0.160 63.013 63.200 -0.044 0.000 0.800 17 S HN 0.227 nan 8.310 nan 0.000 0.484 18 N N 2.062 120.765 118.700 0.005 0.000 2.142 18 N HA -0.022 4.718 4.740 0.001 0.000 0.186 18 N C 1.955 177.483 175.510 0.030 0.000 1.023 18 N CA 1.401 54.453 53.050 0.003 0.000 0.852 18 N CB -0.564 37.919 38.487 -0.006 0.000 0.998 18 N HN 0.621 nan 8.380 nan 0.000 0.424 19 Q N 0.348 120.172 119.800 0.040 0.000 2.084 19 Q HA -0.012 4.328 4.340 0.001 0.000 0.202 19 Q C 2.070 178.131 176.000 0.102 0.000 0.978 19 Q CA 0.901 56.741 55.803 0.061 0.000 0.844 19 Q CB -0.147 28.619 28.738 0.047 0.000 0.898 19 Q HN 0.347 nan 8.270 nan 0.000 0.426 20 L N -0.117 121.161 121.223 0.092 0.000 2.141 20 L HA -0.161 4.180 4.340 0.001 0.000 0.209 20 L C 2.377 179.376 176.870 0.215 0.000 1.094 20 L CA 0.735 55.665 54.840 0.149 0.000 0.763 20 L CB -0.254 41.865 42.059 0.101 0.000 0.908 20 L HN 0.118 nan 8.230 nan 0.000 0.437 21 S N -0.446 115.325 115.700 0.118 0.000 2.368 21 S HA -0.161 4.309 4.470 0.001 0.000 0.224 21 S C 1.514 176.204 174.600 0.150 0.000 1.029 21 S CA 1.189 59.440 58.200 0.086 0.000 0.988 21 S CB -0.205 62.983 63.200 -0.020 0.000 0.838 21 S HN 0.420 nan 8.310 nan 0.000 0.462 22 D N 0.271 120.749 120.400 0.130 0.000 2.097 22 D HA -0.098 4.542 4.640 0.001 0.000 0.195 22 D C 1.623 178.033 176.300 0.183 0.000 0.989 22 D CA 0.967 55.044 54.000 0.128 0.000 0.827 22 D CB -0.432 40.426 40.800 0.096 0.000 0.966 22 D HN 0.420 nan 8.370 nan 0.000 0.456 23 Y N 0.470 120.826 120.300 0.095 0.000 2.128 23 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 23 Y C 2.142 178.112 175.900 0.117 0.000 1.154 23 Y CA 1.308 59.462 58.100 0.089 0.000 1.149 23 Y CB -0.695 37.814 38.460 0.082 0.000 0.976 23 Y HN -0.052 nan 8.280 nan 0.000 0.505 24 F N -0.154 119.832 119.950 0.060 0.000 2.065 24 F HA -0.289 4.238 4.527 0.001 0.000 0.298 24 F C 2.303 178.095 175.800 -0.014 0.000 1.112 24 F CA 2.142 60.142 58.000 0.000 0.000 1.212 24 F CB -1.036 37.990 39.000 0.042 0.000 0.975 24 F HN -0.089 nan 8.300 nan 0.000 0.476 25 V N 0.637 120.726 119.914 0.293 0.000 2.250 25 V HA -0.396 3.724 4.120 0.001 0.000 0.250 25 V C 2.309 178.446 176.094 0.072 0.000 1.060 25 V CA 2.529 64.945 62.300 0.193 0.000 1.030 25 V CB -0.862 31.040 31.823 0.131 0.000 0.643 25 V HN 0.401 nan 8.190 nan 0.000 0.445 26 E N -0.598 119.591 120.200 -0.019 0.000 2.070 26 E HA -0.268 4.082 4.350 0.001 0.000 0.197 26 E C 2.377 178.889 176.600 -0.148 0.000 1.004 26 E CA 1.474 57.830 56.400 -0.073 0.000 0.805 26 E CB -0.235 29.415 29.700 -0.082 0.000 0.744 26 E HN 0.563 nan 8.360 nan 0.000 0.451 27 Q N -0.309 119.297 119.800 -0.323 0.000 2.124 27 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 27 Q C 1.877 177.780 176.000 -0.162 0.000 0.977 27 Q CA 0.953 56.561 55.803 -0.325 0.000 0.850 27 Q CB -0.368 28.055 28.738 -0.523 0.000 0.901 27 Q HN 0.525 nan 8.270 nan 0.000 0.429 28 W N 1.823 122.958 121.300 -0.276 0.000 2.407 28 W HA -0.085 4.575 4.660 0.000 0.000 0.305 28 W C 1.847 178.369 176.519 0.004 0.000 1.196 28 W CA 0.973 58.246 57.345 -0.120 0.000 1.311 28 W CB -0.061 29.317 29.460 -0.137 0.000 1.135 28 W HN 0.152 nan 8.180 nan 0.000 0.514 29 R N -0.019 120.596 120.500 0.191 0.000 2.139 29 R HA -0.195 4.146 4.340 0.001 0.000 0.243 29 R C 2.010 178.316 176.300 0.011 0.000 1.145 29 R CA 1.448 57.615 56.100 0.111 0.000 0.976 29 R CB -0.413 29.934 30.300 0.079 0.000 0.866 29 R HN 0.059 nan 8.270 nan 0.000 0.449 30 E N 0.984 121.157 120.200 -0.044 0.000 2.028 30 E HA -0.125 4.226 4.350 0.001 0.000 0.190 30 E C 1.629 178.143 176.600 -0.143 0.000 0.984 30 E CA 1.477 57.826 56.400 -0.085 0.000 0.800 30 E CB 0.180 29.820 29.700 -0.101 0.000 0.758 30 E HN 0.086 nan 8.360 nan 0.000 0.448 31 K N -0.693 119.579 120.400 -0.213 0.000 2.305 31 K HA 0.030 4.350 4.320 0.001 0.000 0.199 31 K C 0.373 176.619 176.600 -0.589 0.000 1.047 31 K CA 0.655 56.699 56.287 -0.405 0.000 0.976 31 K CB 0.234 32.431 32.500 -0.505 0.000 0.765 31 K HN 0.187 nan 8.250 nan 0.000 0.474 32 H N -0.956 117.896 119.070 -0.363 0.000 2.439 32 H HA 0.114 4.671 4.556 0.001 0.000 0.228 32 H C 0.205 175.462 175.328 -0.119 0.000 1.423 32 H CA -0.055 55.800 56.048 -0.322 0.000 1.386 32 H CB 0.958 30.357 29.762 -0.606 0.000 1.641 32 H HN 0.092 nan 8.280 nan 0.000 0.508 33 S N 0.188 115.890 115.700 0.003 0.000 2.515 33 S HA -0.039 4.431 4.470 0.001 0.000 0.231 33 S C 2.153 176.789 174.600 0.060 0.000 0.987 33 S CA 0.529 58.752 58.200 0.039 0.000 0.936 33 S CB 0.132 63.333 63.200 0.001 0.000 0.766 33 S HN 0.482 nan 8.310 nan 0.000 0.528 34 A N 1.607 124.463 122.820 0.061 0.000 1.933 34 A HA 0.026 4.347 4.320 0.001 0.000 0.218 34 A C 0.801 178.449 177.584 0.106 0.000 1.175 34 A CA 0.960 53.038 52.037 0.069 0.000 0.628 34 A CB -0.701 18.334 19.000 0.060 0.000 0.814 34 A HN 0.519 nan 8.150 nan 0.000 0.444 35 D N 0.844 121.347 120.400 0.172 0.000 2.443 35 D HA 0.275 4.916 4.640 0.001 0.000 0.239 35 D C 0.454 176.860 176.300 0.178 0.000 1.136 35 D CA 0.171 54.308 54.000 0.228 0.000 0.879 35 D CB 0.560 41.637 40.800 0.460 0.000 1.195 35 D HN 0.718 nan 8.370 nan 0.000 0.443 36 E N 1.245 121.519 120.200 0.124 0.000 2.248 36 E HA 0.571 4.921 4.350 0.001 0.000 0.272 36 E C -0.740 175.920 176.600 0.100 0.000 1.008 36 E CA -0.692 55.767 56.400 0.098 0.000 0.856 36 E CB 1.164 30.901 29.700 0.062 0.000 1.120 36 E HN 0.328 nan 8.360 nan 0.000 0.397 37 I N 1.782 122.403 120.570 0.086 0.000 2.533 37 I HA 0.259 4.429 4.170 0.001 0.000 0.290 37 I C -0.868 175.275 176.117 0.044 0.000 1.056 37 I CA -0.692 60.637 61.300 0.048 0.000 1.057 37 I CB 2.529 40.552 38.000 0.038 0.000 1.240 37 I HN 0.528 nan 8.210 nan 0.000 0.423 38 T N 5.147 119.699 114.554 -0.003 0.000 2.824 38 T HA 0.538 4.889 4.350 0.001 0.000 0.282 38 T C -0.477 174.142 174.700 -0.134 0.000 0.993 38 T CA -0.542 61.528 62.100 -0.049 0.000 0.967 38 T CB 1.970 70.794 68.868 -0.072 0.000 0.960 38 T HN 0.168 nan 8.240 nan 0.000 0.441 39 V N 3.865 123.722 119.914 -0.095 0.000 2.378 39 V HA 0.543 4.664 4.120 0.001 0.000 0.288 39 V C 0.117 176.147 176.094 -0.106 0.000 1.016 39 V CA -0.867 61.366 62.300 -0.111 0.000 0.840 39 V CB 1.387 33.166 31.823 -0.074 0.000 0.994 39 V HN 0.718 nan 8.190 nan 0.000 0.431 40 R N 3.037 123.451 120.500 -0.144 0.000 2.360 40 R HA 0.366 4.706 4.340 0.001 0.000 0.318 40 R C -1.052 175.159 176.300 -0.148 0.000 0.950 40 R CA -0.548 55.475 56.100 -0.129 0.000 0.837 40 R CB 1.112 31.322 30.300 -0.150 0.000 1.165 40 R HN 0.720 nan 8.270 nan 0.000 0.458 41 D N 5.783 126.120 120.400 -0.105 0.000 2.428 41 D HA 0.093 4.733 4.640 0.001 0.000 0.221 41 D C 0.919 177.169 176.300 -0.084 0.000 1.123 41 D CA -0.234 53.709 54.000 -0.095 0.000 0.869 41 D CB 1.050 41.811 40.800 -0.065 0.000 1.032 41 D HN 0.631 nan 8.370 nan 0.000 0.506 42 L N 2.600 123.757 121.223 -0.111 0.000 2.551 42 L HA 0.020 4.360 4.340 0.001 0.000 0.228 42 L C 2.174 179.014 176.870 -0.051 0.000 1.153 42 L CA 0.376 55.164 54.840 -0.087 0.000 0.851 42 L CB -0.068 41.907 42.059 -0.140 0.000 0.959 42 L HN 0.361 nan 8.230 nan 0.000 0.451 43 A N 0.104 122.897 122.820 -0.045 0.000 1.887 43 A HA 0.108 4.429 4.320 0.001 0.000 0.212 43 A C 2.500 180.073 177.584 -0.017 0.000 1.198 43 A CA 1.070 53.094 52.037 -0.020 0.000 0.628 43 A CB -0.440 18.555 19.000 -0.008 0.000 0.847 43 A HN 0.293 nan 8.150 nan 0.000 0.449 44 A N -0.386 122.420 122.820 -0.023 0.000 2.014 44 A HA 0.000 4.321 4.320 0.001 0.000 0.218 44 A C 0.820 178.395 177.584 -0.016 0.000 1.163 44 A CA 0.868 52.894 52.037 -0.019 0.000 0.652 44 A CB -0.180 18.806 19.000 -0.024 0.000 0.808 44 A HN 0.447 nan 8.150 nan 0.000 0.449 45 N N 0.833 119.522 118.700 -0.018 0.000 2.844 45 N HA 0.274 5.014 4.740 0.001 0.000 0.268 45 N C -3.182 172.327 175.510 -0.002 0.000 1.574 45 N CA -1.010 52.035 53.050 -0.009 0.000 0.838 45 N CB 0.973 39.454 38.487 -0.010 0.000 1.177 45 N HN 0.146 nan 8.380 nan 0.000 0.495 46 P HA 0.177 nan 4.420 nan 0.000 0.271 46 P C 0.119 177.430 177.300 0.019 0.000 1.216 46 P CA -0.195 62.908 63.100 0.005 0.000 0.771 46 P CB 0.930 32.633 31.700 0.004 0.000 0.864 47 I N 4.750 125.338 120.570 0.029 0.000 2.428 47 I HA 0.254 4.424 4.170 0.001 0.000 0.289 47 I C -1.716 174.420 176.117 0.032 0.000 1.019 47 I CA -3.068 58.259 61.300 0.045 0.000 1.351 47 I CB 0.042 38.089 38.000 0.078 0.000 1.412 47 I HN 0.246 nan 8.210 nan 0.000 0.513 48 P HA 0.117 nan 4.420 nan 0.000 0.272 48 P C -0.299 177.017 177.300 0.026 0.000 1.223 48 P CA -0.317 62.797 63.100 0.023 0.000 0.784 48 P CB 0.784 32.497 31.700 0.022 0.000 0.923 49 V N 2.898 122.825 119.914 0.022 0.000 2.617 49 V HA -0.140 3.980 4.120 0.001 0.000 0.304 49 V C 1.199 177.309 176.094 0.028 0.000 1.040 49 V CA 0.093 62.406 62.300 0.023 0.000 1.149 49 V CB -0.096 31.738 31.823 0.018 0.000 0.914 49 V HN 0.416 nan 8.190 nan 0.000 0.487 50 L N 7.064 128.307 121.223 0.035 0.000 2.565 50 L HA 0.244 4.585 4.340 0.001 0.000 0.275 50 L C 0.217 177.107 176.870 0.034 0.000 1.137 50 L CA 0.410 55.274 54.840 0.040 0.000 0.915 50 L CB -0.186 41.905 42.059 0.053 0.000 1.232 50 L HN 0.909 nan 8.230 nan 0.000 0.473 51 D N 2.356 122.774 120.400 0.030 0.000 2.650 51 D HA 0.348 4.988 4.640 0.001 0.000 0.255 51 D C 1.084 177.401 176.300 0.027 0.000 1.135 51 D CA -0.170 53.846 54.000 0.026 0.000 1.099 51 D CB 0.499 41.311 40.800 0.020 0.000 1.273 51 D HN 0.319 nan 8.370 nan 0.000 0.628 52 G N -0.950 107.864 108.800 0.023 0.000 2.479 52 G HA2 -0.294 3.666 3.960 0.001 0.000 0.220 52 G HA3 -0.294 3.666 3.960 0.001 0.000 0.220 52 G C 1.148 176.062 174.900 0.023 0.000 1.115 52 G CA 1.219 46.333 45.100 0.023 0.000 0.757 52 G HN 0.672 nan 8.290 nan 0.000 0.560 53 E N -0.274 119.938 120.200 0.021 0.000 2.079 53 E HA 0.101 4.451 4.350 0.001 0.000 0.191 53 E C 2.423 179.037 176.600 0.022 0.000 0.961 53 E CA -0.176 56.236 56.400 0.019 0.000 0.823 53 E CB -0.165 29.545 29.700 0.016 0.000 0.789 53 E HN 0.349 nan 8.360 nan 0.000 0.459 54 L N 1.133 122.371 121.223 0.024 0.000 2.191 54 L HA -0.102 4.239 4.340 0.001 0.000 0.212 54 L C 2.624 179.513 176.870 0.032 0.000 1.103 54 L CA 0.525 55.381 54.840 0.027 0.000 0.769 54 L CB -0.390 41.686 42.059 0.028 0.000 0.908 54 L HN 0.185 nan 8.230 nan 0.000 0.438 55 V N 0.645 120.581 119.914 0.037 0.000 2.490 55 V HA -0.176 3.944 4.120 0.001 0.000 0.250 55 V C 2.354 178.474 176.094 0.042 0.000 1.061 55 V CA 2.020 64.347 62.300 0.046 0.000 1.064 55 V CB -0.440 31.414 31.823 0.052 0.000 0.670 55 V HN 0.508 nan 8.190 nan 0.000 0.461 56 G N -0.729 108.091 108.800 0.033 0.000 2.432 56 G HA2 -0.195 3.765 3.960 0.001 0.000 0.219 56 G HA3 -0.195 3.765 3.960 0.001 0.000 0.219 56 G C 1.712 176.626 174.900 0.024 0.000 1.135 56 G CA 0.839 45.955 45.100 0.028 0.000 0.767 56 G HN 0.747 nan 8.290 nan 0.000 0.550 57 A N 0.298 123.131 122.820 0.023 0.000 2.070 57 A HA 0.157 4.477 4.320 0.001 0.000 0.220 57 A C 2.185 179.780 177.584 0.018 0.000 1.159 57 A CA 0.902 52.950 52.037 0.019 0.000 0.656 57 A CB -0.205 18.806 19.000 0.018 0.000 0.800 57 A HN 0.388 nan 8.150 nan 0.000 0.453 58 L N -1.111 120.128 121.223 0.027 0.000 2.607 58 L HA 0.131 4.471 4.340 0.001 0.000 0.228 58 L C 0.512 177.396 176.870 0.023 0.000 1.123 58 L CA -0.145 54.712 54.840 0.027 0.000 0.890 58 L CB -0.090 41.997 42.059 0.047 0.000 1.103 58 L HN 0.234 nan 8.230 nan 0.000 0.468 59 R N 1.976 122.491 120.500 0.025 0.000 2.312 59 R HA 0.321 4.661 4.340 0.001 0.000 0.311 59 R C -2.228 174.078 176.300 0.009 0.000 1.004 59 R CA -1.832 54.281 56.100 0.022 0.000 0.902 59 R CB 0.568 30.887 30.300 0.031 0.000 1.073 59 R HN -0.133 nan 8.270 nan 0.000 0.457 60 P HA 0.018 nan 4.420 nan 0.000 0.266 60 P C -0.686 176.614 177.300 0.001 0.000 1.215 60 P CA 0.255 63.351 63.100 -0.006 0.000 0.763 60 P CB 1.169 32.861 31.700 -0.012 0.000 0.806 61 S N 1.493 117.193 115.700 0.000 0.000 2.596 61 S HA 0.430 4.900 4.470 0.001 0.000 0.270 61 S C -0.726 173.875 174.600 0.001 0.000 1.155 61 S CA -0.619 57.583 58.200 0.002 0.000 0.827 61 S CB 1.176 64.380 63.200 0.006 0.000 1.130 61 S HN 0.497 nan 8.310 nan 0.000 0.467 62 D N 0.733 121.133 120.400 0.001 0.000 2.501 62 D HA 0.409 5.050 4.640 0.001 0.000 0.224 62 D C 0.205 176.506 176.300 0.002 0.000 1.202 62 D CA -0.216 53.784 54.000 0.001 0.000 0.829 62 D CB 0.228 41.028 40.800 -0.000 0.000 1.023 62 D HN 0.498 nan 8.370 nan 0.000 0.499 63 A N 1.432 124.254 122.820 0.003 0.000 2.327 63 A HA 0.571 4.892 4.320 0.001 0.000 0.283 63 A C -2.158 175.429 177.584 0.004 0.000 1.127 63 A CA -1.141 50.898 52.037 0.004 0.000 0.810 63 A CB 0.075 19.078 19.000 0.006 0.000 1.066 63 A HN 0.025 nan 8.150 nan 0.000 0.492 64 P HA 0.232 nan 4.420 nan 0.000 0.266 64 P C -0.849 176.454 177.300 0.006 0.000 1.195 64 P CA 0.266 63.369 63.100 0.005 0.000 0.768 64 P CB 0.327 32.029 31.700 0.004 0.000 0.838 65 L N 1.946 123.173 121.223 0.006 0.000 2.325 65 L HA 0.358 4.698 4.340 0.001 0.000 0.278 65 L C 1.244 178.118 176.870 0.007 0.000 1.023 65 L CA -0.790 54.054 54.840 0.007 0.000 0.811 65 L CB 1.639 43.702 42.059 0.007 0.000 1.249 65 L HN 0.445 nan 8.230 nan 0.000 0.431 66 T N -0.791 113.767 114.554 0.008 0.000 2.802 66 T HA 0.133 4.483 4.350 0.001 0.000 0.305 66 T C -1.800 172.905 174.700 0.008 0.000 1.053 66 T CA -1.275 60.829 62.100 0.008 0.000 1.058 66 T CB 0.758 69.631 68.868 0.009 0.000 0.988 66 T HN 0.365 nan 8.240 nan 0.000 0.539 67 P HA -0.122 nan 4.420 nan 0.000 0.216 67 P C 1.655 178.960 177.300 0.009 0.000 1.157 67 P CA 1.331 64.436 63.100 0.007 0.000 0.880 67 P CB 0.021 31.725 31.700 0.007 0.000 0.791 68 R N -0.559 119.947 120.500 0.010 0.000 2.092 68 R HA -0.110 4.230 4.340 0.001 0.000 0.231 68 R C 2.562 178.870 176.300 0.012 0.000 1.119 68 R CA 1.308 57.415 56.100 0.011 0.000 0.970 68 R CB -0.537 29.770 30.300 0.012 0.000 0.864 68 R HN 0.355 nan 8.270 nan 0.000 0.440 69 Q N 0.346 120.153 119.800 0.012 0.000 2.084 69 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 69 Q C 2.148 178.155 176.000 0.012 0.000 0.978 69 Q CA 1.473 57.284 55.803 0.013 0.000 0.844 69 Q CB -0.020 28.726 28.738 0.013 0.000 0.898 69 Q HN 0.434 nan 8.270 nan 0.000 0.426 70 Q N 0.556 120.362 119.800 0.010 0.000 2.084 70 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 70 Q C 1.847 177.853 176.000 0.009 0.000 0.978 70 Q CA 1.382 57.190 55.803 0.008 0.000 0.844 70 Q CB 0.024 28.766 28.738 0.007 0.000 0.898 70 Q HN 0.414 nan 8.270 nan 0.000 0.426 71 E N 0.097 120.303 120.200 0.011 0.000 2.106 71 E HA -0.142 4.208 4.350 0.001 0.000 0.192 71 E C 1.837 178.445 176.600 0.014 0.000 0.984 71 E CA 0.889 57.296 56.400 0.012 0.000 0.806 71 E CB -0.033 29.674 29.700 0.012 0.000 0.750 71 E HN 0.343 nan 8.360 nan 0.000 0.458 72 A N 0.863 123.692 122.820 0.015 0.000 1.930 72 A HA -0.089 4.232 4.320 0.001 0.000 0.215 72 A C 2.081 179.674 177.584 0.015 0.000 1.176 72 A CA 0.547 52.595 52.037 0.017 0.000 0.632 72 A CB -0.360 18.652 19.000 0.020 0.000 0.819 72 A HN 0.199 nan 8.150 nan 0.000 0.445 73 L N 0.127 121.357 121.223 0.012 0.000 2.012 73 L HA -0.113 4.227 4.340 0.001 0.000 0.210 73 L C 2.648 179.523 176.870 0.007 0.000 1.073 73 L CA 2.313 57.158 54.840 0.009 0.000 0.748 73 L CB -0.861 41.202 42.059 0.006 0.000 0.891 73 L HN 0.341 nan 8.230 nan 0.000 0.431 74 A N -1.022 121.803 122.820 0.009 0.000 1.972 74 A HA -0.172 4.149 4.320 0.001 0.000 0.219 74 A C 2.206 179.798 177.584 0.013 0.000 1.169 74 A CA 1.821 53.864 52.037 0.010 0.000 0.635 74 A CB -0.871 18.135 19.000 0.010 0.000 0.810 74 A HN 0.506 nan 8.150 nan 0.000 0.446 75 L N -0.614 120.619 121.223 0.016 0.000 2.072 75 L HA -0.008 4.332 4.340 0.001 0.000 0.205 75 L C 2.472 179.353 176.870 0.018 0.000 1.079 75 L CA 2.465 57.318 54.840 0.022 0.000 0.752 75 L CB -0.925 41.149 42.059 0.026 0.000 0.906 75 L HN 0.298 nan 8.230 nan 0.000 0.436 76 S N -0.346 115.360 115.700 0.009 0.000 2.368 76 S HA -0.257 4.214 4.470 0.001 0.000 0.226 76 S C 1.745 176.341 174.600 -0.007 0.000 1.044 76 S CA 1.945 60.142 58.200 -0.005 0.000 1.062 76 S CB -0.542 62.657 63.200 -0.002 0.000 0.931 76 S HN 0.644 nan 8.310 nan 0.000 0.440 77 D N 0.702 121.102 120.400 -0.001 0.000 2.144 77 D HA -0.105 4.535 4.640 0.001 0.000 0.199 77 D C 2.009 178.316 176.300 0.011 0.000 0.984 77 D CA 1.166 55.166 54.000 -0.000 0.000 0.834 77 D CB -0.545 40.255 40.800 -0.000 0.000 0.955 77 D HN 0.700 nan 8.370 nan 0.000 0.465 78 E N 0.696 120.908 120.200 0.020 0.000 2.072 78 E HA -0.140 4.211 4.350 0.001 0.000 0.191 78 E C 2.298 178.928 176.600 0.051 0.000 0.985 78 E CA 0.490 56.910 56.400 0.034 0.000 0.801 78 E CB -0.101 29.620 29.700 0.035 0.000 0.750 78 E HN 0.235 nan 8.360 nan 0.000 0.452 79 L N 0.548 121.800 121.223 0.049 0.000 2.131 79 L HA -0.166 4.174 4.340 0.001 0.000 0.210 79 L C 2.535 179.440 176.870 0.058 0.000 1.092 79 L CA 0.876 55.764 54.840 0.080 0.000 0.759 79 L CB -0.256 41.811 42.059 0.013 0.000 0.903 79 L HN 0.237 nan 8.230 nan 0.000 0.435 80 I N -0.717 119.862 120.570 0.014 0.000 2.400 80 I HA -0.141 4.030 4.170 0.001 0.000 0.248 80 I C 2.772 178.907 176.117 0.031 0.000 1.109 80 I CA 0.760 62.064 61.300 0.007 0.000 1.425 80 I CB -0.304 37.684 38.000 -0.020 0.000 1.094 80 I HN 0.135 nan 8.210 nan 0.000 0.425 81 A N 0.702 123.541 122.820 0.031 0.000 1.859 81 A HA -0.317 4.003 4.320 0.001 0.000 0.217 81 A C 2.268 179.898 177.584 0.076 0.000 1.198 81 A CA 2.253 54.312 52.037 0.036 0.000 0.629 81 A CB -0.870 18.147 19.000 0.029 0.000 0.830 81 A HN 0.489 nan 8.150 nan 0.000 0.446 82 E N -0.739 119.524 120.200 0.105 0.000 2.114 82 E HA -0.259 4.092 4.350 0.001 0.000 0.199 82 E C 1.905 178.645 176.600 0.234 0.000 1.008 82 E CA 1.687 58.195 56.400 0.180 0.000 0.810 82 E CB -0.238 29.542 29.700 0.134 0.000 0.739 82 E HN 0.471 nan 8.360 nan 0.000 0.456 83 L N 1.293 122.610 121.223 0.158 0.000 2.005 83 L HA -0.142 4.199 4.340 0.001 0.000 0.207 83 L C 2.082 179.026 176.870 0.124 0.000 1.072 83 L CA 1.942 56.869 54.840 0.145 0.000 0.744 83 L CB -0.374 41.773 42.059 0.147 0.000 0.895 83 L HN -0.037 nan 8.230 nan 0.000 0.433 84 K N -0.415 120.034 120.400 0.081 0.000 2.147 84 K HA -0.073 4.248 4.320 0.001 0.000 0.205 84 K C 1.895 178.518 176.600 0.039 0.000 1.049 84 K CA 1.183 57.494 56.287 0.041 0.000 0.936 84 K CB -0.348 32.159 32.500 0.012 0.000 0.722 84 K HN 0.496 nan 8.250 nan 0.000 0.446 85 A N 0.901 123.758 122.820 0.062 0.000 2.209 85 A HA -0.051 4.269 4.320 0.001 0.000 0.212 85 A C -0.027 177.451 177.584 -0.177 0.000 1.158 85 A CA 0.755 52.768 52.037 -0.040 0.000 0.742 85 A CB -0.311 18.652 19.000 -0.062 0.000 0.790 85 A HN 0.223 nan 8.150 nan 0.000 0.472 86 H N -1.751 117.306 119.070 -0.022 0.000 2.621 86 H HA 0.407 4.964 4.556 0.001 0.000 0.360 86 H C 0.058 175.358 175.328 -0.047 0.000 1.163 86 H CA -0.721 55.302 56.048 -0.042 0.000 1.194 86 H CB 1.354 31.076 29.762 -0.065 0.000 1.649 86 H HN 0.083 nan 8.280 nan 0.000 0.532 87 D N 0.743 121.175 120.400 0.053 0.000 2.259 87 D HA 0.034 4.674 4.640 0.001 0.000 0.216 87 D C -0.082 176.206 176.300 -0.020 0.000 0.961 87 D CA 0.850 54.857 54.000 0.012 0.000 0.878 87 D CB 0.803 41.614 40.800 0.017 0.000 1.009 87 D HN 0.083 nan 8.370 nan 0.000 0.490 88 V N 3.031 122.898 119.914 -0.078 0.000 2.409 88 V HA 0.251 4.372 4.120 0.001 0.000 0.291 88 V C -0.307 175.653 176.094 -0.223 0.000 1.020 88 V CA -0.623 61.572 62.300 -0.175 0.000 0.848 88 V CB 2.324 33.936 31.823 -0.351 0.000 0.990 88 V HN -0.009 nan 8.190 nan 0.000 0.430 89 I N 5.896 126.344 120.570 -0.204 0.000 2.354 89 I HA 0.405 4.576 4.170 0.001 0.000 0.286 89 I C -0.151 175.786 176.117 -0.299 0.000 1.007 89 I CA -0.576 60.594 61.300 -0.216 0.000 1.167 89 I CB 1.581 39.512 38.000 -0.116 0.000 1.320 89 I HN 0.245 nan 8.210 nan 0.000 0.458 90 V N 7.599 127.274 119.914 -0.398 0.000 2.370 90 V HA 0.465 4.585 4.120 0.001 0.000 0.279 90 V C 0.281 176.163 176.094 -0.353 0.000 1.029 90 V CA -0.447 61.565 62.300 -0.479 0.000 0.870 90 V CB 1.934 33.299 31.823 -0.762 0.000 0.984 90 V HN 0.425 nan 8.190 nan 0.000 0.451 91 I N 4.386 124.778 120.570 -0.298 0.000 2.390 91 I HA 0.544 4.714 4.170 0.001 0.000 0.283 91 I C 0.493 176.478 176.117 -0.220 0.000 1.016 91 I CA -0.552 60.607 61.300 -0.235 0.000 1.151 91 I CB 1.637 39.550 38.000 -0.145 0.000 1.293 91 I HN 0.650 nan 8.210 nan 0.000 0.458 92 A N 5.431 128.124 122.820 -0.211 0.000 2.347 92 A HA 0.680 5.000 4.320 0.001 0.000 0.287 92 A C 0.453 177.931 177.584 -0.177 0.000 1.199 92 A CA -0.250 51.683 52.037 -0.173 0.000 0.851 92 A CB 0.203 19.116 19.000 -0.145 0.000 1.118 92 A HN 0.831 nan 8.150 nan 0.000 0.525 93 A N 5.802 128.527 122.820 -0.159 0.000 3.064 93 A HA 0.621 4.941 4.320 0.001 0.000 0.339 93 A C -2.562 174.909 177.584 -0.187 0.000 1.078 93 A CA -1.488 50.454 52.037 -0.158 0.000 0.869 93 A CB 0.072 19.024 19.000 -0.080 0.000 1.067 93 A HN 0.621 nan 8.150 nan 0.000 0.480 94 P HA 0.026 nan 4.420 nan 0.000 0.266 94 P C -0.201 176.778 177.300 -0.534 0.000 1.195 94 P CA 0.137 63.004 63.100 -0.388 0.000 0.768 94 P CB 0.669 32.069 31.700 -0.501 0.000 0.838 95 M N 3.936 123.312 119.600 -0.375 0.000 2.144 95 M HA 0.303 4.783 4.480 0.001 0.000 0.356 95 M C -1.525 174.625 176.300 -0.249 0.000 1.217 95 M CA -0.419 54.707 55.300 -0.290 0.000 1.087 95 M CB 0.289 32.790 32.600 -0.164 0.000 1.609 95 M HN 0.216 nan 8.290 nan 0.000 0.467 96 Y N 3.993 124.233 120.300 -0.099 0.000 2.338 96 Y HA 0.350 4.901 4.550 0.001 0.000 0.333 96 Y C 0.141 175.966 175.900 -0.125 0.000 0.968 96 Y CA -1.446 56.586 58.100 -0.114 0.000 1.123 96 Y CB 1.006 39.421 38.460 -0.074 0.000 1.165 96 Y HN 0.839 nan 8.280 nan 0.000 0.452 97 N N 3.593 122.269 118.700 -0.041 0.000 2.725 97 N HA -0.255 4.486 4.740 0.001 0.000 0.251 97 N C -0.233 175.324 175.510 0.078 0.000 1.031 97 N CA 1.295 54.307 53.050 -0.064 0.000 0.720 97 N CB -1.401 37.119 38.487 0.055 0.000 0.930 97 N HN 0.855 nan 8.380 nan 0.000 0.543 98 F N -3.254 116.682 119.950 -0.023 0.000 2.935 98 F HA -0.323 4.205 4.527 0.001 0.000 0.317 98 F C 0.890 176.641 175.800 -0.082 0.000 0.699 98 F CA 1.428 59.381 58.000 -0.079 0.000 1.127 98 F CB -1.928 37.036 39.000 -0.060 0.000 1.491 98 F HN 0.463 nan 8.300 nan 0.000 0.337 99 N N -0.536 118.194 118.700 0.050 0.000 2.545 99 N HA 0.741 5.481 4.740 0.001 0.000 0.289 99 N C 0.096 175.577 175.510 -0.048 0.000 1.279 99 N CA -0.804 52.234 53.050 -0.019 0.000 0.824 99 N CB 1.497 39.965 38.487 -0.032 0.000 1.395 99 N HN 0.147 nan 8.380 nan 0.000 0.526 100 I N -0.727 119.815 120.570 -0.046 0.000 3.269 100 I HA 0.272 4.442 4.170 0.001 0.000 0.287 100 I C 0.601 176.664 176.117 -0.088 0.000 1.152 100 I CA -0.721 60.533 61.300 -0.076 0.000 1.263 100 I CB 0.585 38.600 38.000 0.025 0.000 1.439 100 I HN 0.435 nan 8.210 nan 0.000 0.637 101 S N 1.652 117.262 115.700 -0.149 0.000 2.572 101 S HA 0.116 4.587 4.470 0.001 0.000 0.279 101 S C 0.922 175.519 174.600 -0.006 0.000 1.341 101 S CA -0.094 58.110 58.200 0.007 0.000 1.043 101 S CB 1.011 64.218 63.200 0.011 0.000 0.887 101 S HN 0.751 nan 8.310 nan 0.000 0.516 102 T N 2.574 117.154 114.554 0.043 0.000 2.833 102 T HA -0.110 4.240 4.350 0.001 0.000 0.269 102 T C 1.761 176.450 174.700 -0.018 0.000 1.054 102 T CA 1.759 63.863 62.100 0.007 0.000 1.135 102 T CB -0.381 68.499 68.868 0.021 0.000 0.869 102 T HN 0.689 nan 8.240 nan 0.000 0.466 103 Q N 0.554 120.347 119.800 -0.013 0.000 2.084 103 Q HA 0.008 4.348 4.340 0.001 0.000 0.202 103 Q C 2.165 178.104 176.000 -0.100 0.000 0.978 103 Q CA 0.930 56.711 55.803 -0.038 0.000 0.844 103 Q CB -0.495 28.227 28.738 -0.026 0.000 0.898 103 Q HN 0.351 nan 8.270 nan 0.000 0.426 104 L N 0.571 121.685 121.223 -0.182 0.000 2.044 104 L HA -0.079 4.262 4.340 0.001 0.000 0.205 104 L C 2.009 178.614 176.870 -0.443 0.000 1.075 104 L CA 1.830 56.450 54.840 -0.366 0.000 0.747 104 L CB -0.497 41.285 42.059 -0.462 0.000 0.903 104 L HN 0.072 nan 8.230 nan 0.000 0.435 105 K N -0.513 119.727 120.400 -0.267 0.000 2.044 105 K HA -0.232 4.089 4.320 0.001 0.000 0.210 105 K C 1.872 178.456 176.600 -0.027 0.000 1.049 105 K CA 1.824 58.038 56.287 -0.122 0.000 0.927 105 K CB -0.112 32.370 32.500 -0.030 0.000 0.713 105 K HN 0.389 nan 8.250 nan 0.000 0.443 106 N N -0.034 118.659 118.700 -0.013 0.000 2.223 106 N HA -0.194 4.546 4.740 0.001 0.000 0.185 106 N C 1.524 177.077 175.510 0.071 0.000 1.016 106 N CA 1.116 54.186 53.050 0.034 0.000 0.863 106 N CB -0.441 38.063 38.487 0.029 0.000 0.983 106 N HN 0.347 nan 8.380 nan 0.000 0.429 107 Y N 0.596 120.853 120.300 -0.071 0.000 2.163 107 Y HA -0.163 4.387 4.550 0.001 0.000 0.288 107 Y C 1.895 177.882 175.900 0.144 0.000 1.136 107 Y CA 1.408 59.500 58.100 -0.013 0.000 1.147 107 Y CB -0.389 38.010 38.460 -0.102 0.000 0.987 107 Y HN -0.153 nan 8.280 nan 0.000 0.509 108 F N 1.092 121.043 119.950 0.002 0.000 2.102 108 F HA -0.204 4.323 4.527 0.001 0.000 0.298 108 F C 2.210 178.002 175.800 -0.014 0.000 1.105 108 F CA 1.523 59.439 58.000 -0.141 0.000 1.239 108 F CB -1.277 37.371 39.000 -0.588 0.000 0.991 108 F HN 0.137 nan 8.300 nan 0.000 0.474 109 D N -0.062 120.451 120.400 0.189 0.000 2.265 109 D HA -0.137 4.504 4.640 0.001 0.000 0.208 109 D C 2.345 178.714 176.300 0.114 0.000 0.977 109 D CA 0.846 54.937 54.000 0.151 0.000 0.871 109 D CB -0.223 40.641 40.800 0.106 0.000 0.925 109 D HN 0.264 nan 8.370 nan 0.000 0.485 110 L N -0.316 120.943 121.223 0.061 0.000 2.477 110 L HA 0.048 4.389 4.340 0.001 0.000 0.220 110 L C 1.961 178.824 176.870 -0.013 0.000 1.106 110 L CA 0.114 54.965 54.840 0.019 0.000 0.851 110 L CB 0.504 42.555 42.059 -0.012 0.000 0.994 110 L HN -0.088 nan 8.230 nan 0.000 0.462 111 V N -0.030 119.871 119.914 -0.022 0.000 2.825 111 V HA 0.157 4.277 4.120 0.001 0.000 0.246 111 V C 1.307 177.463 176.094 0.104 0.000 1.068 111 V CA 0.527 62.800 62.300 -0.044 0.000 1.088 111 V CB 0.213 31.910 31.823 -0.210 0.000 0.733 111 V HN 0.299 nan 8.190 nan 0.000 0.468 112 A N 1.704 124.671 122.820 0.245 0.000 2.376 112 A HA 0.551 4.871 4.320 0.001 0.000 0.298 112 A C 0.236 178.020 177.584 0.332 0.000 1.271 112 A CA 0.142 52.381 52.037 0.337 0.000 0.926 112 A CB -0.335 18.942 19.000 0.461 0.000 1.141 112 A HN 0.501 nan 8.150 nan 0.000 0.539 113 R N 2.021 122.648 120.500 0.213 0.000 2.515 113 R HA 0.496 4.837 4.340 0.001 0.000 0.291 113 R C -0.371 175.637 176.300 -0.487 0.000 1.046 113 R CA -0.490 55.597 56.100 -0.022 0.000 0.914 113 R CB 2.119 32.389 30.300 -0.049 0.000 1.191 113 R HN 0.804 nan 8.270 nan 0.000 0.435 114 A N 1.268 123.665 122.820 -0.705 0.000 2.520 114 A HA 0.424 4.745 4.320 0.001 0.000 0.245 114 A C 1.343 178.566 177.584 -0.602 0.000 1.072 114 A CA 1.078 52.424 52.037 -1.151 0.000 0.761 114 A CB -0.194 18.538 19.000 -0.447 0.000 1.004 114 A HN 1.033 nan 8.150 nan 0.000 0.499 115 G N 0.850 109.286 108.800 -0.608 0.000 2.189 115 G HA2 -0.253 3.708 3.960 0.001 0.000 0.267 115 G HA3 -0.253 3.708 3.960 0.001 0.000 0.267 115 G C 0.650 175.397 174.900 -0.255 0.000 0.975 115 G CA 0.899 45.808 45.100 -0.319 0.000 0.644 115 G HN 1.364 nan 8.290 nan 0.000 0.537 116 V N -0.330 119.406 119.914 -0.297 0.000 3.054 116 V HA 0.180 4.300 4.120 0.001 0.000 0.227 116 V C 2.381 178.372 176.094 -0.172 0.000 1.252 116 V CA 2.364 64.555 62.300 -0.183 0.000 1.279 116 V CB 0.227 31.972 31.823 -0.130 0.000 1.118 116 V HN 0.710 nan 8.190 nan 0.000 0.504 117 T N -1.111 113.330 114.554 -0.188 0.000 3.001 117 T HA 0.363 4.714 4.350 0.001 0.000 0.251 117 T C 0.062 174.682 174.700 -0.135 0.000 1.040 117 T CA 0.069 62.093 62.100 -0.127 0.000 0.985 117 T CB -0.029 68.804 68.868 -0.058 0.000 1.011 117 T HN 0.420 nan 8.240 nan 0.000 0.509 118 F N 0.515 120.250 119.950 -0.358 0.000 2.715 118 F HA 0.858 5.385 4.527 0.001 0.000 0.318 118 F C -1.181 174.370 175.800 -0.415 0.000 1.141 118 F CA -1.712 55.983 58.000 -0.508 0.000 0.950 118 F CB 1.434 39.888 39.000 -0.911 0.000 1.374 118 F HN 0.175 nan 8.300 nan 0.000 0.477 119 R N 0.600 120.903 120.500 -0.329 0.000 2.643 119 R HA 0.510 4.851 4.340 0.001 0.000 0.269 119 R C -2.361 173.816 176.300 -0.205 0.000 1.037 119 R CA -0.859 55.038 56.100 -0.338 0.000 0.894 119 R CB 1.136 31.325 30.300 -0.186 0.000 1.238 119 R HN 0.755 nan 8.270 nan 0.000 0.459 120 Y N 0.693 121.031 120.300 0.063 0.000 2.300 120 Y HA 0.556 5.106 4.550 0.001 0.000 0.328 120 Y C 0.493 176.414 175.900 0.035 0.000 1.270 120 Y CA 0.102 58.254 58.100 0.087 0.000 1.352 120 Y CB 1.822 40.339 38.460 0.094 0.000 1.286 120 Y HN 0.657 nan 8.280 nan 0.000 0.536 121 T N 0.285 114.970 114.554 0.219 0.000 2.977 121 T HA 0.049 4.399 4.350 0.001 0.000 0.345 121 T C 0.573 175.326 174.700 0.088 0.000 1.562 121 T CA -0.895 61.270 62.100 0.107 0.000 1.090 121 T CB 1.691 70.594 68.868 0.059 0.000 1.383 121 T HN 0.795 nan 8.240 nan 0.000 0.484 122 E N 1.807 122.041 120.200 0.057 0.000 2.136 122 E HA -0.251 4.099 4.350 0.001 0.000 0.208 122 E C 0.498 177.125 176.600 0.045 0.000 1.035 122 E CA 1.599 58.024 56.400 0.043 0.000 0.838 122 E CB 0.009 29.726 29.700 0.028 0.000 0.748 122 E HN 0.511 nan 8.360 nan 0.000 0.459 123 N N 0.491 119.216 118.700 0.041 0.000 2.758 123 N HA 0.193 4.934 4.740 0.001 0.000 0.293 123 N C 0.354 175.891 175.510 0.045 0.000 1.273 123 N CA 0.572 53.644 53.050 0.036 0.000 1.022 123 N CB 0.887 39.388 38.487 0.023 0.000 1.334 123 N HN 0.278 nan 8.380 nan 0.000 0.519 124 G N 1.753 110.594 108.800 0.069 0.000 2.796 124 G HA2 -0.211 3.749 3.960 0.001 0.000 0.571 124 G HA3 -0.211 3.749 3.960 0.001 0.000 0.571 124 G C -3.006 171.964 174.900 0.116 0.000 1.370 124 G CA -1.155 44.002 45.100 0.094 0.000 0.856 124 G HN 0.123 nan 8.290 nan 0.000 0.538 125 P HA 0.275 nan 4.420 nan 0.000 0.265 125 P C -0.242 177.026 177.300 -0.054 0.000 1.187 125 P CA 0.579 63.724 63.100 0.075 0.000 0.766 125 P CB 0.816 32.631 31.700 0.191 0.000 0.820 126 E N 1.947 122.068 120.200 -0.132 0.000 2.272 126 E HA 0.502 4.852 4.350 0.001 0.000 0.269 126 E C -0.561 175.896 176.600 -0.238 0.000 0.877 126 E CA -1.038 55.271 56.400 -0.151 0.000 0.755 126 E CB 1.339 30.990 29.700 -0.082 0.000 1.192 126 E HN 0.488 nan 8.360 nan 0.000 0.422 127 G N 3.208 111.860 108.800 -0.247 0.000 2.390 127 G HA2 0.333 4.294 3.960 0.001 0.000 0.270 127 G HA3 0.333 4.294 3.960 0.001 0.000 0.270 127 G C 0.440 175.234 174.900 -0.178 0.000 1.211 127 G CA -0.377 44.561 45.100 -0.270 0.000 0.842 127 G HN 0.576 nan 8.290 nan 0.000 0.519 128 L N 2.013 123.135 121.223 -0.168 0.000 2.693 128 L HA 0.154 4.494 4.340 0.001 0.000 0.235 128 L C 0.324 177.133 176.870 -0.102 0.000 1.127 128 L CA -0.020 54.745 54.840 -0.125 0.000 0.914 128 L CB 0.517 42.498 42.059 -0.130 0.000 1.193 128 L HN 0.220 nan 8.230 nan 0.000 0.502 129 V N 1.420 121.269 119.914 -0.109 0.000 2.322 129 V HA 0.183 4.303 4.120 0.001 0.000 0.258 129 V C 0.531 176.583 176.094 -0.069 0.000 1.074 129 V CA -0.164 62.091 62.300 -0.076 0.000 0.909 129 V CB 0.286 32.071 31.823 -0.064 0.000 1.090 129 V HN 0.331 nan 8.190 nan 0.000 0.486 130 T N 0.441 114.964 114.554 -0.053 0.000 2.942 130 T HA 0.700 5.051 4.350 0.001 0.000 0.289 130 T C 0.876 175.559 174.700 -0.029 0.000 1.044 130 T CA -0.055 62.018 62.100 -0.045 0.000 1.023 130 T CB 1.826 70.669 68.868 -0.043 0.000 1.123 130 T HN 1.397 nan 8.240 nan 0.000 0.512 131 G N 1.095 109.881 108.800 -0.023 0.000 2.160 131 G HA2 -0.176 3.784 3.960 0.001 0.000 0.251 131 G HA3 -0.176 3.784 3.960 0.001 0.000 0.251 131 G C -0.124 174.772 174.900 -0.007 0.000 1.008 131 G CA -0.073 45.020 45.100 -0.011 0.000 0.724 131 G HN 0.778 nan 8.290 nan 0.000 0.514 132 K N -0.077 120.315 120.400 -0.014 0.000 2.156 132 K HA 0.565 4.886 4.320 0.001 0.000 0.254 132 K C -0.007 176.583 176.600 -0.017 0.000 0.950 132 K CA -0.911 55.366 56.287 -0.016 0.000 0.849 132 K CB 2.030 34.516 32.500 -0.024 0.000 1.100 132 K HN 0.274 nan 8.250 nan 0.000 0.434 133 K N 1.026 121.415 120.400 -0.019 0.000 2.213 133 K HA 0.490 4.810 4.320 0.001 0.000 0.270 133 K C -1.066 175.490 176.600 -0.073 0.000 1.002 133 K CA -0.445 55.828 56.287 -0.024 0.000 0.868 133 K CB 1.212 33.722 32.500 0.015 0.000 1.093 133 K HN 0.711 nan 8.250 nan 0.000 0.454 134 A N 5.289 128.052 122.820 -0.094 0.000 2.317 134 A HA 0.568 4.888 4.320 0.001 0.000 0.327 134 A C -0.770 176.697 177.584 -0.195 0.000 1.178 134 A CA -0.859 51.086 52.037 -0.154 0.000 0.817 134 A CB 0.519 19.428 19.000 -0.150 0.000 1.189 134 A HN 0.619 nan 8.150 nan 0.000 0.489 135 I N 3.142 123.559 120.570 -0.255 0.000 2.389 135 I HA 0.321 4.492 4.170 0.001 0.000 0.288 135 I C -0.355 175.548 176.117 -0.356 0.000 0.999 135 I CA -0.830 60.303 61.300 -0.278 0.000 1.129 135 I CB 0.947 38.807 38.000 -0.233 0.000 1.288 135 I HN 0.230 nan 8.210 nan 0.000 0.444 136 V N 7.309 126.950 119.914 -0.456 0.000 2.383 136 V HA 0.404 4.525 4.120 0.001 0.000 0.275 136 V C 0.370 176.279 176.094 -0.308 0.000 1.036 136 V CA -0.414 61.628 62.300 -0.429 0.000 0.889 136 V CB 1.766 33.196 31.823 -0.654 0.000 0.985 136 V HN 0.446 nan 8.190 nan 0.000 0.459 137 I N 4.462 124.899 120.570 -0.222 0.000 2.337 137 I HA 0.292 4.462 4.170 0.001 0.000 0.285 137 I C 0.242 176.276 176.117 -0.139 0.000 1.041 137 I CA 0.120 61.331 61.300 -0.149 0.000 1.199 137 I CB 1.442 39.386 38.000 -0.092 0.000 1.370 137 I HN 0.539 nan 8.210 nan 0.000 0.470 138 T N 5.002 119.461 114.554 -0.158 0.000 2.791 138 T HA 0.435 4.785 4.350 0.001 0.000 0.288 138 T C -0.120 174.571 174.700 -0.014 0.000 0.999 138 T CA -0.514 61.521 62.100 -0.108 0.000 0.952 138 T CB 0.588 69.386 68.868 -0.116 0.000 0.938 138 T HN 0.618 nan 8.240 nan 0.000 0.444 139 S N 5.038 120.733 115.700 -0.008 0.000 2.525 139 S HA 0.885 5.356 4.470 0.001 0.000 0.290 139 S C -0.535 174.098 174.600 0.055 0.000 1.152 139 S CA -1.062 57.164 58.200 0.045 0.000 1.072 139 S CB 1.591 64.806 63.200 0.025 0.000 1.027 139 S HN 0.724 nan 8.310 nan 0.000 0.500 140 R N 0.367 120.939 120.500 0.121 0.000 2.698 140 R HA 0.626 4.966 4.340 0.001 0.000 0.275 140 R C 1.280 177.671 176.300 0.153 0.000 1.001 140 R CA -0.291 55.894 56.100 0.143 0.000 0.896 140 R CB 0.921 31.381 30.300 0.266 0.000 1.218 140 R HN 0.743 nan 8.270 nan 0.000 0.462 141 G N 0.670 109.546 108.800 0.127 0.000 2.404 141 G HA2 -0.060 3.900 3.960 0.001 0.000 0.215 141 G HA3 -0.060 3.900 3.960 0.001 0.000 0.215 141 G C 0.622 175.581 174.900 0.099 0.000 1.174 141 G CA 0.841 45.992 45.100 0.086 0.000 0.780 141 G HN 0.590 nan 8.290 nan 0.000 0.537 142 G N -0.760 108.116 108.800 0.127 0.000 2.531 142 G HA2 0.508 4.468 3.960 0.001 0.000 0.281 142 G HA3 0.508 4.468 3.960 0.001 0.000 0.281 142 G C -0.866 174.042 174.900 0.013 0.000 1.382 142 G CA -0.870 44.260 45.100 0.051 0.000 1.045 142 G HN 0.202 nan 8.290 nan 0.000 0.533 143 I N 0.222 120.683 120.570 -0.181 0.000 2.382 143 I HA 0.331 4.502 4.170 0.001 0.000 0.285 143 I C 0.044 175.981 176.117 -0.299 0.000 1.007 143 I CA -0.507 60.712 61.300 -0.134 0.000 1.142 143 I CB 1.604 39.569 38.000 -0.059 0.000 1.289 143 I HN 0.563 nan 8.210 nan 0.000 0.453 144 H N 3.915 123.024 119.070 0.066 0.000 3.255 144 H HA 0.183 4.739 4.556 0.001 0.000 0.256 144 H C 0.609 175.939 175.328 0.003 0.000 1.049 144 H CA -0.245 55.844 56.048 0.068 0.000 1.202 144 H CB 0.736 30.572 29.762 0.123 0.000 1.497 144 H HN 0.441 nan 8.280 nan 0.000 0.503 145 K N 2.068 122.481 120.400 0.021 0.000 2.485 145 K HA -0.094 4.226 4.320 0.001 0.000 0.277 145 K C -0.100 176.413 176.600 -0.145 0.000 0.990 145 K CA 0.443 56.617 56.287 -0.189 0.000 0.994 145 K CB 0.374 32.583 32.500 -0.485 0.000 0.906 145 K HN 0.122 nan 8.250 nan 0.000 0.488 146 D N 0.575 120.885 120.400 -0.150 0.000 3.018 146 D HA -0.180 4.460 4.640 0.001 0.000 0.224 146 D C 0.074 176.353 176.300 -0.035 0.000 1.185 146 D CA 1.573 55.520 54.000 -0.089 0.000 0.858 146 D CB -1.188 39.550 40.800 -0.104 0.000 1.112 146 D HN 0.733 nan 8.370 nan 0.000 0.415 147 G N -0.496 108.305 108.800 0.001 0.000 2.735 147 G HA2 0.571 4.531 3.960 0.001 0.000 0.301 147 G HA3 0.571 4.531 3.960 0.001 0.000 0.301 147 G C -1.759 173.169 174.900 0.047 0.000 1.279 147 G CA -0.797 44.318 45.100 0.025 0.000 1.019 147 G HN -0.147 nan 8.290 nan 0.000 0.497 148 P HA 0.004 nan 4.420 nan 0.000 0.237 148 P C 1.291 178.618 177.300 0.045 0.000 1.178 148 P CA 1.101 64.219 63.100 0.031 0.000 0.766 148 P CB 0.242 31.950 31.700 0.012 0.000 0.876 149 T N -4.674 109.948 114.554 0.114 0.000 3.122 149 T HA 0.078 4.428 4.350 0.001 0.000 0.250 149 T C 0.469 175.274 174.700 0.174 0.000 1.067 149 T CA -0.193 62.001 62.100 0.156 0.000 0.966 149 T CB -0.553 68.520 68.868 0.342 0.000 1.002 149 T HN -0.171 nan 8.240 nan 0.000 0.542 150 D N 1.485 121.967 120.400 0.137 0.000 2.518 150 D HA 0.206 4.847 4.640 0.001 0.000 0.230 150 D C 0.898 177.246 176.300 0.080 0.000 1.138 150 D CA -0.782 53.285 54.000 0.111 0.000 0.964 150 D CB 0.158 41.045 40.800 0.144 0.000 1.011 150 D HN 0.053 nan 8.370 nan 0.000 0.517 151 L N 2.684 123.950 121.223 0.072 0.000 2.341 151 L HA 0.010 4.350 4.340 0.001 0.000 0.214 151 L C 2.350 179.292 176.870 0.120 0.000 1.115 151 L CA 0.422 55.304 54.840 0.071 0.000 0.820 151 L CB -0.898 41.183 42.059 0.035 0.000 0.944 151 L HN 0.258 nan 8.230 nan 0.000 0.452 152 V N -0.084 119.904 119.914 0.122 0.000 2.287 152 V HA -0.300 3.820 4.120 0.001 0.000 0.248 152 V C 2.570 178.809 176.094 0.242 0.000 1.053 152 V CA 2.222 64.636 62.300 0.190 0.000 1.027 152 V CB -0.760 31.137 31.823 0.124 0.000 0.646 152 V HN 0.426 nan 8.190 nan 0.000 0.447 153 T N 0.639 115.279 114.554 0.144 0.000 2.701 153 T HA -0.075 4.275 4.350 0.001 0.000 0.263 153 T C 0.017 174.708 174.700 -0.015 0.000 1.040 153 T CA 1.933 64.031 62.100 -0.003 0.000 1.147 153 T CB -1.216 67.574 68.868 -0.129 0.000 0.865 153 T HN 0.508 nan 8.240 nan 0.000 0.426 154 P HA -0.110 nan 4.420 nan 0.000 0.218 154 P C 1.245 178.633 177.300 0.146 0.000 1.149 154 P CA 1.135 64.271 63.100 0.060 0.000 0.817 154 P CB -0.181 31.550 31.700 0.051 0.000 0.785 155 Y N 1.126 121.472 120.300 0.077 0.000 2.163 155 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 155 Y C 2.342 178.339 175.900 0.163 0.000 1.136 155 Y CA 1.314 59.475 58.100 0.100 0.000 1.147 155 Y CB -1.234 37.279 38.460 0.088 0.000 0.987 155 Y HN -0.272 nan 8.280 nan 0.000 0.509 156 L N -0.685 120.556 121.223 0.030 0.000 2.042 156 L HA -0.252 4.089 4.340 0.001 0.000 0.210 156 L C 2.841 179.758 176.870 0.078 0.000 1.076 156 L CA 1.702 56.539 54.840 -0.005 0.000 0.749 156 L CB -0.894 41.324 42.059 0.265 0.000 0.893 156 L HN 0.255 nan 8.230 nan 0.000 0.432 157 S N -0.924 114.905 115.700 0.216 0.000 2.356 157 S HA -0.193 4.277 4.470 0.001 0.000 0.223 157 S C 1.983 176.619 174.600 0.060 0.000 1.032 157 S CA 2.013 60.326 58.200 0.189 0.000 1.005 157 S CB -0.167 63.143 63.200 0.184 0.000 0.867 157 S HN 0.454 nan 8.310 nan 0.000 0.449 158 T N 1.213 115.785 114.554 0.031 0.000 2.674 158 T HA -0.070 4.280 4.350 0.001 0.000 0.265 158 T C 1.403 176.070 174.700 -0.055 0.000 1.039 158 T CA 1.538 63.636 62.100 -0.003 0.000 1.150 158 T CB -0.573 68.307 68.868 0.019 0.000 0.864 158 T HN 0.521 nan 8.240 nan 0.000 0.427 159 F N 1.586 121.350 119.950 -0.310 0.000 2.134 159 F HA 0.015 4.543 4.527 0.001 0.000 0.299 159 F C 1.918 177.559 175.800 -0.267 0.000 1.097 159 F CA 1.102 58.874 58.000 -0.380 0.000 1.264 159 F CB -0.421 38.125 39.000 -0.756 0.000 1.001 159 F HN 0.029 nan 8.300 nan 0.000 0.479 160 L N -0.148 120.971 121.223 -0.174 0.000 2.093 160 L HA -0.101 4.239 4.340 0.001 0.000 0.208 160 L C 2.806 179.565 176.870 -0.184 0.000 1.085 160 L CA 1.256 55.980 54.840 -0.192 0.000 0.755 160 L CB -1.505 40.515 42.059 -0.064 0.000 0.904 160 L HN 0.333 nan 8.230 nan 0.000 0.435 161 G N -0.424 108.315 108.800 -0.102 0.000 2.421 161 G HA2 -0.322 3.638 3.960 0.001 0.000 0.216 161 G HA3 -0.322 3.638 3.960 0.001 0.000 0.216 161 G C 1.474 176.320 174.900 -0.089 0.000 1.171 161 G CA 0.456 45.517 45.100 -0.064 0.000 0.775 161 G HN 0.234 nan 8.290 nan 0.000 0.543 162 F N 2.537 122.306 119.950 -0.303 0.000 2.087 162 F HA -0.184 4.344 4.527 0.001 0.000 0.299 162 F C 2.397 177.972 175.800 -0.376 0.000 1.100 162 F CA 1.738 59.513 58.000 -0.376 0.000 1.226 162 F CB -0.232 38.456 39.000 -0.521 0.000 0.983 162 F HN 0.269 nan 8.300 nan 0.000 0.479 163 I N -2.639 117.635 120.570 -0.493 0.000 3.735 163 I HA 0.388 4.559 4.170 0.001 0.000 0.310 163 I C 1.434 177.378 176.117 -0.289 0.000 1.270 163 I CA 0.799 61.827 61.300 -0.453 0.000 1.207 163 I CB -0.522 37.239 38.000 -0.397 0.000 1.013 163 I HN 0.278 nan 8.210 nan 0.000 0.452 164 G N 2.020 110.674 108.800 -0.243 0.000 2.184 164 G HA2 -0.161 3.799 3.960 0.001 0.000 0.206 164 G HA3 -0.161 3.799 3.960 0.001 0.000 0.206 164 G C 0.070 174.905 174.900 -0.108 0.000 0.995 164 G CA -0.162 44.843 45.100 -0.158 0.000 0.651 164 G HN 0.389 nan 8.290 nan 0.000 0.511 165 I N 3.166 123.669 120.570 -0.111 0.000 2.276 165 I HA 0.291 4.462 4.170 0.001 0.000 0.290 165 I C 1.597 177.683 176.117 -0.053 0.000 1.109 165 I CA 0.502 61.758 61.300 -0.073 0.000 1.229 165 I CB 0.892 38.849 38.000 -0.071 0.000 1.452 165 I HN 0.235 nan 8.210 nan 0.000 0.497 166 T N -0.934 113.599 114.554 -0.034 0.000 3.001 166 T HA 0.056 4.406 4.350 0.001 0.000 0.251 166 T C 0.530 175.236 174.700 0.011 0.000 1.040 166 T CA -0.165 61.930 62.100 -0.009 0.000 0.985 166 T CB 0.106 68.968 68.868 -0.009 0.000 1.011 166 T HN 0.342 nan 8.240 nan 0.000 0.509 167 D N 2.091 122.491 120.400 -0.000 0.000 2.456 167 D HA 0.402 5.042 4.640 0.001 0.000 0.219 167 D C -0.990 175.302 176.300 -0.013 0.000 1.126 167 D CA -0.389 53.617 54.000 0.010 0.000 0.890 167 D CB 0.708 41.515 40.800 0.011 0.000 1.025 167 D HN 0.123 nan 8.370 nan 0.000 0.511 168 V N 4.131 124.046 119.914 0.001 0.000 2.531 168 V HA 0.410 4.530 4.120 0.001 0.000 0.301 168 V C 0.010 176.072 176.094 -0.054 0.000 1.034 168 V CA -0.912 61.334 62.300 -0.090 0.000 0.865 168 V CB 2.064 33.822 31.823 -0.109 0.000 0.995 168 V HN 0.272 nan 8.190 nan 0.000 0.424 169 K N 3.938 124.248 120.400 -0.151 0.000 2.323 169 K HA 0.649 4.970 4.320 0.001 0.000 0.259 169 K C -1.422 175.041 176.600 -0.229 0.000 0.947 169 K CA -0.376 55.897 56.287 -0.023 0.000 0.819 169 K CB 1.817 34.338 32.500 0.034 0.000 1.109 169 K HN 0.449 nan 8.250 nan 0.000 0.429 170 F N 1.849 121.796 119.950 -0.004 0.000 2.408 170 F HA 0.306 4.833 4.527 0.001 0.000 0.344 170 F C 0.184 175.904 175.800 -0.133 0.000 1.112 170 F CA -0.781 57.120 58.000 -0.165 0.000 1.096 170 F CB 1.252 40.121 39.000 -0.218 0.000 1.129 170 F HN 0.048 nan 8.300 nan 0.000 0.486 171 V N 4.525 124.357 119.914 -0.136 0.000 2.495 171 V HA 0.423 4.543 4.120 0.001 0.000 0.298 171 V C -0.690 175.282 176.094 -0.204 0.000 1.031 171 V CA -0.965 61.324 62.300 -0.017 0.000 0.871 171 V CB 1.556 33.401 31.823 0.037 0.000 0.988 171 V HN 0.463 nan 8.190 nan 0.000 0.432 172 F N 2.571 122.598 119.950 0.129 0.000 2.482 172 F HA 0.763 5.290 4.527 0.001 0.000 0.331 172 F C 0.363 176.215 175.800 0.085 0.000 1.115 172 F CA -0.594 57.473 58.000 0.112 0.000 0.955 172 F CB 2.084 41.149 39.000 0.109 0.000 1.136 172 F HN 0.514 nan 8.300 nan 0.000 0.452 173 A N 3.695 126.668 122.820 0.255 0.000 2.646 173 A HA 0.561 4.882 4.320 0.001 0.000 0.312 173 A C -0.580 177.112 177.584 0.179 0.000 1.245 173 A CA -0.524 51.614 52.037 0.168 0.000 0.755 173 A CB 0.292 19.356 19.000 0.107 0.000 1.132 173 A HN 0.751 nan 8.150 nan 0.000 0.458 174 E N 0.038 120.347 120.200 0.181 0.000 2.281 174 E HA 0.616 4.966 4.350 0.001 0.000 0.257 174 E C 0.790 177.479 176.600 0.149 0.000 0.971 174 E CA -0.479 56.029 56.400 0.181 0.000 0.839 174 E CB 1.529 31.332 29.700 0.171 0.000 1.238 174 E HN 1.290 nan 8.360 nan 0.000 0.412 175 G N 1.021 109.933 108.800 0.187 0.000 2.153 175 G HA2 -0.251 3.709 3.960 0.001 0.000 0.252 175 G HA3 -0.251 3.709 3.960 0.001 0.000 0.252 175 G C 0.776 175.841 174.900 0.276 0.000 0.994 175 G CA 0.328 45.599 45.100 0.285 0.000 0.698 175 G HN 0.392 nan 8.290 nan 0.000 0.521 176 I N 0.799 121.472 120.570 0.172 0.000 2.264 176 I HA -0.159 4.011 4.170 0.001 0.000 0.248 176 I C 3.040 179.211 176.117 0.091 0.000 1.111 176 I CA 1.922 63.294 61.300 0.120 0.000 1.382 176 I CB -1.551 36.505 38.000 0.094 0.000 1.060 176 I HN 0.477 nan 8.210 nan 0.000 0.418 177 A N -0.794 122.050 122.820 0.039 0.000 2.216 177 A HA -0.158 4.162 4.320 0.001 0.000 0.214 177 A C 1.880 179.377 177.584 -0.145 0.000 1.160 177 A CA 0.642 52.627 52.037 -0.086 0.000 0.725 177 A CB -0.917 17.969 19.000 -0.190 0.000 0.784 177 A HN 0.443 nan 8.150 nan 0.000 0.472 178 Y N -0.258 120.045 120.300 0.006 0.000 2.578 178 Y HA 0.337 4.887 4.550 0.001 0.000 0.297 178 Y C 1.555 177.456 175.900 0.001 0.000 1.176 178 Y CA 0.515 58.615 58.100 0.001 0.000 1.315 178 Y CB -0.061 38.398 38.460 -0.001 0.000 1.031 178 Y HN 0.490 nan 8.280 nan 0.000 0.524 179 G N -0.476 108.393 108.800 0.114 0.000 2.408 179 G HA2 -0.140 3.821 3.960 0.001 0.000 0.682 179 G HA3 -0.140 3.821 3.960 0.001 0.000 0.682 179 G C -2.246 172.692 174.900 0.063 0.000 1.303 179 G CA -0.624 44.517 45.100 0.068 0.000 0.966 179 G HN -0.142 nan 8.290 nan 0.000 0.560 180 P HA -0.024 nan 4.420 nan 0.000 0.220 180 P C 1.311 178.632 177.300 0.036 0.000 1.148 180 P CA 1.519 64.641 63.100 0.037 0.000 0.803 180 P CB 0.179 31.895 31.700 0.026 0.000 0.782 181 E N -0.797 119.425 120.200 0.036 0.000 2.046 181 E HA -0.064 4.286 4.350 0.001 0.000 0.190 181 E C 2.060 178.679 176.600 0.032 0.000 0.982 181 E CA 1.031 57.447 56.400 0.028 0.000 0.800 181 E CB -0.292 29.422 29.700 0.023 0.000 0.756 181 E HN 0.118 nan 8.360 nan 0.000 0.449 182 M N 0.276 119.905 119.600 0.048 0.000 2.159 182 M HA -0.087 4.393 4.480 0.001 0.000 0.263 182 M C 2.380 178.716 176.300 0.060 0.000 1.063 182 M CA 0.956 56.287 55.300 0.051 0.000 1.110 182 M CB -1.034 31.615 32.600 0.080 0.000 1.374 182 M HN 0.049 nan 8.290 nan 0.000 0.411 183 A N 0.300 123.159 122.820 0.065 0.000 1.902 183 A HA 0.010 4.330 4.320 0.001 0.000 0.217 183 A C 2.445 180.054 177.584 0.041 0.000 1.181 183 A CA 2.063 54.136 52.037 0.060 0.000 0.623 183 A CB -0.858 18.176 19.000 0.058 0.000 0.818 183 A HN 0.467 nan 8.150 nan 0.000 0.443 184 A N -0.294 122.544 122.820 0.031 0.000 1.930 184 A HA -0.145 4.175 4.320 0.001 0.000 0.217 184 A C 2.114 179.703 177.584 0.009 0.000 1.175 184 A CA 1.997 54.044 52.037 0.016 0.000 0.627 184 A CB -0.436 18.572 19.000 0.013 0.000 0.815 184 A HN 0.555 nan 8.150 nan 0.000 0.443 185 K N -0.221 120.188 120.400 0.014 0.000 2.057 185 K HA -0.091 4.230 4.320 0.001 0.000 0.207 185 K C 2.141 178.752 176.600 0.019 0.000 1.049 185 K CA 1.268 57.562 56.287 0.011 0.000 0.931 185 K CB -0.356 32.148 32.500 0.007 0.000 0.714 185 K HN 0.355 nan 8.250 nan 0.000 0.440 186 A N 1.029 123.869 122.820 0.034 0.000 1.908 186 A HA -0.225 4.095 4.320 0.001 0.000 0.218 186 A C 2.114 179.721 177.584 0.037 0.000 1.181 186 A CA 1.523 53.591 52.037 0.051 0.000 0.627 186 A CB -0.562 18.480 19.000 0.070 0.000 0.818 186 A HN 0.386 nan 8.150 nan 0.000 0.445 187 Q N -0.491 119.319 119.800 0.015 0.000 2.050 187 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 187 Q C 2.550 178.516 176.000 -0.057 0.000 0.980 187 Q CA 1.739 57.531 55.803 -0.019 0.000 0.840 187 Q CB -0.741 27.978 28.738 -0.030 0.000 0.898 187 Q HN 0.677 nan 8.270 nan 0.000 0.424 188 S N 0.943 116.617 115.700 -0.044 0.000 2.359 188 S HA -0.166 4.304 4.470 0.001 0.000 0.224 188 S C 1.395 175.983 174.600 -0.019 0.000 1.035 188 S CA 1.577 59.747 58.200 -0.050 0.000 1.018 188 S CB -0.096 63.088 63.200 -0.027 0.000 0.876 188 S HN 0.242 nan 8.310 nan 0.000 0.448 189 D N 1.327 121.734 120.400 0.012 0.000 2.117 189 D HA 0.005 4.645 4.640 0.001 0.000 0.197 189 D C 2.217 178.555 176.300 0.064 0.000 0.987 189 D CA 1.367 55.392 54.000 0.041 0.000 0.829 189 D CB -0.665 40.167 40.800 0.054 0.000 0.961 189 D HN 0.517 nan 8.370 nan 0.000 0.460 190 A N 0.967 123.824 122.820 0.061 0.000 1.897 190 A HA -0.155 4.166 4.320 0.001 0.000 0.215 190 A C 2.056 179.687 177.584 0.078 0.000 1.181 190 A CA 1.215 53.305 52.037 0.088 0.000 0.620 190 A CB -0.317 18.733 19.000 0.083 0.000 0.821 190 A HN 0.104 nan 8.150 nan 0.000 0.443 191 K N -0.123 120.267 120.400 -0.017 0.000 2.103 191 K HA -0.123 4.197 4.320 0.001 0.000 0.207 191 K C 2.250 178.903 176.600 0.088 0.000 1.048 191 K CA 1.178 57.417 56.287 -0.080 0.000 0.930 191 K CB -0.335 31.883 32.500 -0.472 0.000 0.716 191 K HN 0.451 nan 8.250 nan 0.000 0.444 192 A N 1.469 124.325 122.820 0.060 0.000 1.902 192 A HA -0.131 4.190 4.320 0.001 0.000 0.217 192 A C 2.372 180.027 177.584 0.118 0.000 1.181 192 A CA 1.833 53.924 52.037 0.090 0.000 0.623 192 A CB -0.680 18.357 19.000 0.062 0.000 0.818 192 A HN 0.342 nan 8.150 nan 0.000 0.443 193 A N -0.125 122.772 122.820 0.127 0.000 1.902 193 A HA -0.105 4.216 4.320 0.001 0.000 0.217 193 A C 2.125 179.813 177.584 0.174 0.000 1.181 193 A CA 1.596 53.721 52.037 0.147 0.000 0.623 193 A CB -0.585 18.512 19.000 0.163 0.000 0.818 193 A HN 0.503 nan 8.150 nan 0.000 0.443 194 I N -0.275 120.423 120.570 0.214 0.000 2.252 194 I HA -0.216 3.954 4.170 0.001 0.000 0.245 194 I C 1.877 178.095 176.117 0.169 0.000 1.102 194 I CA 1.334 62.788 61.300 0.256 0.000 1.385 194 I CB -0.408 37.820 38.000 0.380 0.000 1.064 194 I HN 0.247 nan 8.210 nan 0.000 0.414 195 D N 0.643 121.151 120.400 0.180 0.000 2.123 195 D HA -0.168 4.472 4.640 0.001 0.000 0.196 195 D C 2.348 178.691 176.300 0.072 0.000 0.992 195 D CA 1.985 56.050 54.000 0.109 0.000 0.833 195 D CB -0.216 40.660 40.800 0.127 0.000 0.954 195 D HN 0.369 nan 8.370 nan 0.000 0.455 196 S N -0.178 115.577 115.700 0.091 0.000 2.481 196 S HA -0.015 4.455 4.470 0.001 0.000 0.231 196 S C 2.189 176.844 174.600 0.091 0.000 0.996 196 S CA 0.180 58.426 58.200 0.077 0.000 0.942 196 S CB -0.329 62.918 63.200 0.078 0.000 0.768 196 S HN 0.236 nan 8.310 nan 0.000 0.520 197 I N 1.152 121.798 120.570 0.126 0.000 2.286 197 I HA -0.075 4.095 4.170 0.001 0.000 0.245 197 I C 2.321 178.536 176.117 0.163 0.000 1.104 197 I CA 0.714 62.114 61.300 0.166 0.000 1.397 197 I CB -0.270 37.873 38.000 0.239 0.000 1.072 197 I HN 0.192 nan 8.210 nan 0.000 0.417 198 V N 0.509 120.481 119.914 0.096 0.000 2.379 198 V HA -0.214 3.907 4.120 0.001 0.000 0.245 198 V C 2.499 178.590 176.094 -0.004 0.000 1.044 198 V CA 2.131 64.440 62.300 0.015 0.000 1.036 198 V CB -0.603 31.138 31.823 -0.137 0.000 0.664 198 V HN 0.582 nan 8.190 nan 0.000 0.453 199 S N 0.165 115.858 115.700 -0.011 0.000 2.522 199 S HA 0.244 4.715 4.470 0.001 0.000 0.227 199 S C 1.061 175.658 174.600 -0.004 0.000 0.986 199 S CA 0.456 58.636 58.200 -0.034 0.000 0.929 199 S CB -0.274 62.908 63.200 -0.031 0.000 0.769 199 S HN 0.545 nan 8.310 nan 0.000 0.529 200 A N 0.000 122.842 122.820 0.036 0.000 2.254 200 A HA 0.000 4.320 4.320 0.001 0.000 0.244 200 A CA 0.000 52.066 52.037 0.049 0.000 0.836 200 A CB 0.000 19.042 19.000 0.071 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486