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 3cuk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLXXXX XPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLXXXX DATA SEQUENCE XNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEK 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 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 R N 3.427 123.948 120.500 0.034 0.000 2.437 2 R HA 0.925 5.265 4.340 -0.000 0.000 0.310 2 R C -1.324 174.982 176.300 0.011 0.000 0.955 2 R CA -1.177 54.936 56.100 0.021 0.000 0.851 2 R CB 2.245 32.548 30.300 0.005 0.000 1.161 2 R HN 0.465 nan 8.270 nan 0.000 0.446 3 V N 3.604 123.514 119.914 -0.007 0.000 2.525 3 V HA 0.294 4.414 4.120 -0.000 0.000 0.299 3 V C -0.514 175.518 176.094 -0.104 0.000 1.034 3 V CA -0.842 61.443 62.300 -0.026 0.000 0.863 3 V CB 2.261 34.069 31.823 -0.025 0.000 0.999 3 V HN 0.512 nan 8.190 nan 0.000 0.423 4 V N 5.805 125.630 119.914 -0.148 0.000 2.347 4 V HA 0.405 4.525 4.120 -0.000 0.000 0.280 4 V C -0.011 175.965 176.094 -0.196 0.000 1.021 4 V CA -0.653 61.485 62.300 -0.270 0.000 0.847 4 V CB 1.761 33.276 31.823 -0.514 0.000 0.990 4 V HN 0.591 nan 8.190 nan 0.000 0.444 5 V N 6.849 126.653 119.914 -0.183 0.000 2.406 5 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 5 V C 0.127 176.181 176.094 -0.068 0.000 1.043 5 V CA -0.183 62.054 62.300 -0.105 0.000 0.915 5 V CB 1.260 33.018 31.823 -0.107 0.000 0.988 5 V HN 0.655 nan 8.190 nan 0.000 0.466 6 I N 4.817 125.388 120.570 0.002 0.000 2.321 6 I HA 0.691 4.861 4.170 -0.000 0.000 0.291 6 I C 0.689 176.842 176.117 0.060 0.000 0.998 6 I CA 0.144 61.476 61.300 0.054 0.000 1.227 6 I CB 1.253 39.310 38.000 0.097 0.000 1.368 6 I HN 0.876 nan 8.210 nan 0.000 0.466 7 G N 4.388 113.203 108.800 0.025 0.000 3.069 7 G HA2 0.122 4.082 3.960 -0.000 0.000 0.686 7 G HA3 0.122 4.082 3.960 -0.000 0.000 0.686 7 G C -0.323 174.581 174.900 0.005 0.000 1.161 7 G CA -0.278 44.823 45.100 0.002 0.000 0.804 7 G HN 0.902 nan 8.290 nan 0.000 0.608 8 A N 1.432 124.229 122.820 -0.038 0.000 2.589 8 A HA 0.781 5.101 4.320 -0.000 0.000 0.283 8 A C 1.483 179.126 177.584 0.097 0.000 1.187 8 A CA 1.254 53.339 52.037 0.079 0.000 0.957 8 A CB -0.029 19.073 19.000 0.170 0.000 1.175 8 A HN 2.229 nan 8.150 nan 0.000 0.532 9 G N -1.152 107.682 108.800 0.057 0.000 2.570 9 G HA2 0.292 4.252 3.960 -0.000 0.000 0.276 9 G HA3 0.292 4.252 3.960 -0.000 0.000 0.276 9 G C 1.180 176.108 174.900 0.048 0.000 1.346 9 G CA 0.356 45.495 45.100 0.065 0.000 1.034 9 G HN 0.436 nan 8.290 nan 0.000 0.512 10 V N -0.062 119.871 119.914 0.032 0.000 2.469 10 V HA -0.152 3.968 4.120 -0.000 0.000 0.251 10 V C 2.602 178.716 176.094 0.034 0.000 1.064 10 V CA 1.570 63.876 62.300 0.011 0.000 1.066 10 V CB -0.503 31.323 31.823 0.005 0.000 0.667 10 V HN 0.520 nan 8.190 nan 0.000 0.461 11 I N 0.706 121.279 120.570 0.004 0.000 2.233 11 I HA -0.047 4.123 4.170 -0.000 0.000 0.243 11 I C 2.723 178.864 176.117 0.040 0.000 1.093 11 I CA 1.726 63.025 61.300 -0.002 0.000 1.380 11 I CB -2.210 35.729 38.000 -0.102 0.000 1.067 11 I HN 0.378 nan 8.210 nan 0.000 0.413 12 G N 1.482 110.307 108.800 0.043 0.000 2.433 12 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 12 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 12 G C 1.796 176.713 174.900 0.028 0.000 1.186 12 G CA 0.392 45.513 45.100 0.035 0.000 0.779 12 G HN 0.293 nan 8.290 nan 0.000 0.543 13 L N 0.593 121.847 121.223 0.052 0.000 2.141 13 L HA -0.029 4.310 4.340 -0.000 0.000 0.209 13 L C 3.035 179.955 176.870 0.083 0.000 1.094 13 L CA 1.169 56.045 54.840 0.060 0.000 0.763 13 L CB -0.363 41.741 42.059 0.076 0.000 0.908 13 L HN 0.352 nan 8.230 nan 0.000 0.437 14 S N -0.966 114.808 115.700 0.123 0.000 2.387 14 S HA -0.132 4.338 4.470 -0.000 0.000 0.226 14 S C 1.941 176.622 174.600 0.135 0.000 1.026 14 S CA 1.772 60.136 58.200 0.273 0.000 0.972 14 S CB 0.027 63.430 63.200 0.338 0.000 0.814 14 S HN 0.377 nan 8.310 nan 0.000 0.477 15 T N 1.279 115.849 114.554 0.027 0.000 3.010 15 T HA 0.312 4.661 4.350 -0.000 0.000 0.252 15 T C 2.037 176.690 174.700 -0.079 0.000 1.047 15 T CA 0.748 62.804 62.100 -0.073 0.000 1.140 15 T CB -0.349 68.485 68.868 -0.056 0.000 0.885 15 T HN 0.422 nan 8.240 nan 0.000 0.464 16 A N 1.755 124.548 122.820 -0.045 0.000 1.892 16 A HA -0.084 4.235 4.320 -0.000 0.000 0.218 16 A C 2.185 179.758 177.584 -0.018 0.000 1.188 16 A CA 1.593 53.592 52.037 -0.063 0.000 0.631 16 A CB -0.775 18.178 19.000 -0.078 0.000 0.822 16 A HN 0.434 nan 8.150 nan 0.000 0.447 17 L N -0.999 120.248 121.223 0.040 0.000 2.131 17 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 17 L C 2.430 179.375 176.870 0.124 0.000 1.087 17 L CA 1.968 56.868 54.840 0.101 0.000 0.767 17 L CB -1.071 41.092 42.059 0.173 0.000 0.917 17 L HN 0.449 nan 8.230 nan 0.000 0.441 18 C N -0.169 119.148 119.300 0.027 0.000 2.413 18 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 18 C C 2.746 177.691 174.990 -0.076 0.000 1.236 18 C CA 1.250 60.195 59.018 -0.122 0.000 1.735 18 C CB -0.869 26.612 27.740 -0.431 0.000 2.031 18 C HN 0.636 nan 8.230 nan 0.000 0.474 19 I N -0.647 119.877 120.570 -0.077 0.000 2.286 19 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 19 I C 2.693 178.815 176.117 0.010 0.000 1.104 19 I CA 1.591 62.855 61.300 -0.061 0.000 1.397 19 I CB -0.793 37.007 38.000 -0.333 0.000 1.072 19 I HN 0.532 nan 8.210 nan 0.000 0.417 20 H N 1.327 120.373 119.070 -0.041 0.000 2.319 20 H HA -0.235 4.321 4.556 -0.000 0.000 0.299 20 H C 2.045 177.471 175.328 0.164 0.000 1.092 20 H CA 2.163 58.233 56.048 0.036 0.000 1.302 20 H CB 0.040 29.797 29.762 -0.008 0.000 1.373 20 H HN 0.355 nan 8.280 nan 0.000 0.497 21 E N 0.131 120.495 120.200 0.273 0.000 2.097 21 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 21 E C 2.169 178.828 176.600 0.098 0.000 1.000 21 E CA 1.546 58.105 56.400 0.264 0.000 0.804 21 E CB 0.101 29.930 29.700 0.215 0.000 0.740 21 E HN 0.396 nan 8.360 nan 0.000 0.454 22 R N -1.805 118.636 120.500 -0.099 0.000 2.312 22 R HA 0.088 4.428 4.340 -0.000 0.000 0.205 22 R C 0.530 176.457 176.300 -0.622 0.000 0.904 22 R CA 0.302 56.157 56.100 -0.409 0.000 1.052 22 R CB 0.486 30.401 30.300 -0.641 0.000 1.014 22 R HN 0.235 nan 8.270 nan 0.000 0.503 23 Y N -1.661 118.608 120.300 -0.051 0.000 2.626 23 Y HA 0.100 4.650 4.550 -0.000 0.000 0.248 23 Y C 1.242 177.099 175.900 -0.072 0.000 1.147 23 Y CA -0.390 57.701 58.100 -0.015 0.000 1.219 23 Y CB 0.453 39.021 38.460 0.180 0.000 1.279 23 Y HN 0.211 nan 8.280 nan 0.000 0.541 24 H N -2.803 116.218 119.070 -0.082 0.000 2.551 24 H HA 0.107 4.663 4.556 -0.000 0.000 0.266 24 H C 1.459 176.756 175.328 -0.051 0.000 0.964 24 H CA 0.810 56.770 56.048 -0.147 0.000 1.180 24 H CB -0.162 29.327 29.762 -0.455 0.000 1.408 24 H HN 0.043 nan 8.280 nan 0.000 0.563 25 S N 0.137 115.555 115.700 -0.470 0.000 2.575 25 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 25 S C 1.543 176.098 174.600 -0.076 0.000 0.966 25 S CA 0.198 58.262 58.200 -0.226 0.000 0.911 25 S CB 0.128 63.158 63.200 -0.283 0.000 0.780 25 S HN 0.474 nan 8.310 nan 0.000 0.514 26 V N -2.348 117.550 119.914 -0.027 0.000 3.484 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.252 26 V C 0.040 176.169 176.094 0.059 0.000 1.282 26 V CA -0.224 62.098 62.300 0.037 0.000 1.104 26 V CB -0.287 31.584 31.823 0.080 0.000 0.868 26 V HN 0.328 nan 8.190 nan 0.000 0.457 27 L N 1.498 122.769 121.223 0.080 0.000 2.334 27 L HA 0.682 5.022 4.340 -0.000 0.000 0.276 27 L C 0.585 177.495 176.870 0.066 0.000 1.014 27 L CA 0.500 55.379 54.840 0.065 0.000 0.815 27 L CB 1.722 43.834 42.059 0.088 0.000 1.268 27 L HN 0.374 nan 8.230 nan 0.000 0.428 28 Q N 0.365 120.198 119.800 0.055 0.000 7.901 28 Q HA -0.070 4.269 4.340 -0.000 0.000 0.367 28 Q C -2.165 173.859 176.000 0.039 0.000 0.947 28 Q CA 0.075 55.902 55.803 0.040 0.000 0.545 28 Q CB -0.954 27.803 28.738 0.031 0.000 0.171 28 Q HN 0.680 nan 8.270 nan 0.000 0.903 29 P HA 0.447 nan 4.420 nan 0.000 0.279 29 P C -0.878 176.466 177.300 0.073 0.000 1.276 29 P CA -0.550 62.589 63.100 0.064 0.000 0.801 29 P CB 0.592 32.329 31.700 0.062 0.000 1.127 30 L N 1.420 122.695 121.223 0.087 0.000 2.321 30 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 30 L C -0.401 176.524 176.870 0.091 0.000 1.050 30 L CA -0.298 54.599 54.840 0.095 0.000 0.893 30 L CB -0.628 41.484 42.059 0.089 0.000 1.272 30 L HN 0.279 nan 8.230 nan 0.000 0.435 31 D N 5.435 125.880 120.400 0.074 0.000 2.325 31 D HA 0.231 4.871 4.640 -0.000 0.000 0.251 31 D C -0.560 175.767 176.300 0.046 0.000 1.196 31 D CA 0.063 54.103 54.000 0.067 0.000 0.866 31 D CB 0.694 41.527 40.800 0.056 0.000 1.101 31 D HN 0.474 nan 8.370 nan 0.000 0.476 32 I N 3.904 124.504 120.570 0.049 0.000 2.406 32 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 32 I C 0.213 176.331 176.117 0.001 0.000 0.999 32 I CA -0.742 60.560 61.300 0.003 0.000 1.124 32 I CB 1.637 39.648 38.000 0.018 0.000 1.289 32 I HN 0.084 nan 8.210 nan 0.000 0.441 33 K N 5.010 125.387 120.400 -0.039 0.000 2.444 33 K HA 0.715 5.035 4.320 -0.000 0.000 0.252 33 K C -1.365 175.179 176.600 -0.093 0.000 0.993 33 K CA -0.944 55.349 56.287 0.010 0.000 0.847 33 K CB 3.061 35.696 32.500 0.226 0.000 1.340 33 K HN 0.180 nan 8.250 nan 0.000 0.446 34 V N 2.583 122.451 119.914 -0.077 0.000 2.357 34 V HA 0.291 4.410 4.120 -0.000 0.000 0.284 34 V C -1.223 175.066 176.094 0.326 0.000 1.018 34 V CA -0.726 61.512 62.300 -0.102 0.000 0.841 34 V CB 0.300 31.791 31.823 -0.552 0.000 0.991 34 V HN 0.516 nan 8.190 nan 0.000 0.437 35 Y N 2.874 123.222 120.300 0.081 0.000 2.361 35 Y HA 0.860 5.409 4.550 -0.000 0.000 0.332 35 Y C 0.393 176.311 175.900 0.030 0.000 1.101 35 Y CA -1.556 56.621 58.100 0.127 0.000 1.137 35 Y CB 1.870 40.367 38.460 0.061 0.000 1.207 35 Y HN 0.733 nan 8.280 nan 0.000 0.463 36 A N 1.615 124.510 122.820 0.124 0.000 2.605 36 A HA 0.400 4.720 4.320 -0.000 0.000 0.294 36 A C 0.127 177.514 177.584 -0.328 0.000 1.062 36 A CA -0.460 51.446 52.037 -0.220 0.000 0.682 36 A CB 0.974 19.682 19.000 -0.487 0.000 1.278 36 A HN 0.656 nan 8.150 nan 0.000 0.410 37 D N 0.257 120.460 120.400 -0.328 0.000 2.289 37 D HA 0.038 4.678 4.640 -0.000 0.000 0.207 37 D C 0.506 176.612 176.300 -0.323 0.000 0.966 37 D CA 0.754 54.590 54.000 -0.274 0.000 0.868 37 D CB 0.338 40.999 40.800 -0.232 0.000 0.943 37 D HN 0.469 nan 8.370 nan 0.000 0.514 38 R N -1.072 119.140 120.500 -0.480 0.000 2.744 38 R HA 0.567 4.907 4.340 -0.000 0.000 0.279 38 R C -1.247 174.683 176.300 -0.617 0.000 0.977 38 R CA -0.693 55.176 56.100 -0.385 0.000 0.906 38 R CB 1.830 31.979 30.300 -0.252 0.000 1.197 38 R HN -0.108 nan 8.270 nan 0.000 0.463 39 F N -0.435 119.522 119.950 0.011 0.000 2.593 39 F HA 0.313 4.840 4.527 -0.000 0.000 0.320 39 F C 0.368 176.181 175.800 0.021 0.000 1.060 39 F CA -0.952 57.066 58.000 0.030 0.000 0.940 39 F CB 1.761 40.780 39.000 0.032 0.000 1.268 39 F HN 0.475 nan 8.300 nan 0.000 0.475 40 T N 0.457 115.141 114.554 0.217 0.000 2.781 40 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 40 T C -2.058 172.712 174.700 0.117 0.000 1.022 40 T CA -0.757 61.421 62.100 0.131 0.000 1.144 40 T CB -0.078 68.851 68.868 0.101 0.000 1.039 40 T HN 0.411 nan 8.240 nan 0.000 0.494 41 P HA 0.314 nan 4.420 nan 0.000 0.259 41 P C 0.518 177.857 177.300 0.065 0.000 1.530 41 P CA -0.205 62.937 63.100 0.069 0.000 1.022 41 P CB -0.023 31.709 31.700 0.053 0.000 1.514 42 L N -1.071 120.193 121.223 0.069 0.000 2.640 42 L HA 0.189 4.528 4.340 -0.000 0.000 0.230 42 L C 1.147 178.055 176.870 0.063 0.000 1.123 42 L CA 0.080 54.954 54.840 0.056 0.000 0.900 42 L CB -0.520 41.562 42.059 0.039 0.000 1.146 42 L HN -0.007 nan 8.230 nan 0.000 0.484 43 T N -4.653 109.944 114.554 0.072 0.000 2.902 43 T HA 0.152 4.502 4.350 -0.000 0.000 0.280 43 T C 1.203 175.979 174.700 0.127 0.000 0.992 43 T CA -0.290 61.871 62.100 0.101 0.000 1.015 43 T CB 1.674 70.592 68.868 0.084 0.000 1.044 43 T HN -0.085 nan 8.240 nan 0.000 0.520 44 T N 1.548 116.217 114.554 0.191 0.000 2.778 44 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 44 T C 2.049 176.790 174.700 0.069 0.000 1.050 44 T CA 2.139 64.315 62.100 0.126 0.000 1.137 44 T CB -0.886 68.066 68.868 0.139 0.000 0.860 44 T HN 0.839 nan 8.240 nan 0.000 0.468 45 T N 1.903 116.504 114.554 0.080 0.000 2.759 45 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 45 T C 1.567 176.304 174.700 0.061 0.000 1.042 45 T CA 1.202 63.339 62.100 0.062 0.000 1.140 45 T CB -0.310 68.599 68.868 0.069 0.000 0.864 45 T HN 0.491 nan 8.240 nan 0.000 0.455 46 D N 0.633 121.073 120.400 0.067 0.000 2.317 46 D HA 0.016 4.655 4.640 -0.000 0.000 0.211 46 D C 1.926 178.258 176.300 0.053 0.000 0.966 46 D CA 0.432 54.472 54.000 0.066 0.000 0.876 46 D CB 0.112 40.953 40.800 0.068 0.000 0.927 46 D HN 0.260 nan 8.370 nan 0.000 0.519 47 V N 1.300 121.238 119.914 0.040 0.000 2.871 47 V HA -0.019 4.101 4.120 -0.000 0.000 0.256 47 V C 1.267 177.378 176.094 0.028 0.000 1.082 47 V CA 0.441 62.755 62.300 0.024 0.000 1.105 47 V CB -0.313 31.507 31.823 -0.005 0.000 0.713 47 V HN 0.105 nan 8.190 nan 0.000 0.473 48 A N -0.199 122.635 122.820 0.025 0.000 2.371 48 A HA 0.626 4.946 4.320 -0.000 0.000 0.257 48 A C 1.571 179.171 177.584 0.026 0.000 1.089 48 A CA 0.402 52.447 52.037 0.014 0.000 0.794 48 A CB 0.690 19.688 19.000 -0.004 0.000 1.029 48 A HN 0.392 nan 8.150 nan 0.000 0.488 49 A N 1.305 124.136 122.820 0.019 0.000 1.898 49 A HA 0.357 4.677 4.320 -0.000 0.000 0.216 49 A C 1.810 179.393 177.584 -0.002 0.000 1.181 49 A CA 1.806 53.859 52.037 0.027 0.000 0.620 49 A CB -0.847 18.166 19.000 0.023 0.000 0.819 49 A HN 2.680 nan 8.150 nan 0.000 0.442 50 G N -2.211 106.567 108.800 -0.036 0.000 2.135 50 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.183 50 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.183 50 G C -0.057 174.797 174.900 -0.075 0.000 1.004 50 G CA 0.084 45.158 45.100 -0.042 0.000 0.677 50 G HN 1.071 nan 8.290 nan 0.000 0.512 51 L N 0.335 121.493 121.223 -0.108 0.000 2.367 51 L HA 0.703 5.043 4.340 -0.000 0.000 0.275 51 L C 0.468 177.279 176.870 -0.098 0.000 1.129 51 L CA -1.276 53.477 54.840 -0.146 0.000 0.839 51 L CB 0.450 42.341 42.059 -0.279 0.000 1.133 51 L HN 0.224 nan 8.230 nan 0.000 0.453 52 W N 7.317 128.521 121.300 -0.161 0.000 2.546 52 W HA 0.417 5.077 4.660 -0.000 0.000 0.323 52 W C -0.342 176.048 176.519 -0.215 0.000 1.272 52 W CA 0.094 57.386 57.345 -0.088 0.000 1.404 52 W CB 0.005 29.512 29.460 0.078 0.000 1.411 52 W HN 0.665 nan 8.180 nan 0.000 0.480 53 Q N 7.212 126.465 119.800 -0.912 0.000 2.613 53 Q HA 0.166 4.506 4.340 -0.000 0.000 0.231 53 Q C -2.698 172.718 176.000 -0.973 0.000 0.879 53 Q CA -1.317 53.763 55.803 -1.204 0.000 1.083 53 Q CB 1.590 29.925 28.738 -0.671 0.000 1.588 53 Q HN 0.163 nan 8.270 nan 0.000 0.500 54 P HA 0.129 nan 4.420 nan 0.000 0.275 54 P C -0.559 176.536 177.300 -0.342 0.000 1.266 54 P CA -0.167 62.462 63.100 -0.785 0.000 0.793 54 P CB 0.451 31.680 31.700 -0.785 0.000 1.074 55 Y N -1.047 119.064 120.300 -0.315 0.000 2.178 55 Y HA -0.073 4.476 4.550 -0.000 0.000 0.364 55 Y C 1.409 177.390 175.900 0.136 0.000 1.240 55 Y CA -0.697 57.330 58.100 -0.122 0.000 1.609 55 Y CB -0.301 38.061 38.460 -0.162 0.000 1.365 55 Y HN 0.075 nan 8.280 nan 0.000 0.737 63 Q N 1.022 120.569 119.800 -0.422 0.000 2.541 63 Q HA 0.041 4.381 4.340 -0.000 0.000 0.215 63 Q C 1.551 176.950 176.000 -1.001 0.000 0.977 63 Q CA 0.964 56.380 55.803 -0.645 0.000 0.934 63 Q CB -0.032 28.266 28.738 -0.732 0.000 0.988 63 Q HN 0.550 nan 8.270 nan 0.000 0.521 64 E N 1.142 120.900 120.200 -0.735 0.000 2.204 64 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 64 E C 1.965 178.471 176.600 -0.157 0.000 0.990 64 E CA 0.795 56.953 56.400 -0.404 0.000 0.821 64 E CB -0.067 29.519 29.700 -0.189 0.000 0.750 64 E HN 0.495 nan 8.360 nan 0.000 0.477 65 A N 1.929 124.645 122.820 -0.174 0.000 1.865 65 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 65 A C 1.758 179.344 177.584 0.004 0.000 1.191 65 A CA 1.875 53.878 52.037 -0.056 0.000 0.623 65 A CB -0.410 18.549 19.000 -0.069 0.000 0.826 65 A HN 0.108 nan 8.150 nan 0.000 0.444 66 D N -1.104 119.238 120.400 -0.097 0.000 2.144 66 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 66 D C 1.749 178.146 176.300 0.161 0.000 0.984 66 D CA 0.967 54.958 54.000 -0.014 0.000 0.834 66 D CB -0.328 40.407 40.800 -0.109 0.000 0.955 66 D HN 0.708 nan 8.370 nan 0.000 0.465 67 W N 1.167 122.528 121.300 0.101 0.000 2.436 67 W HA 0.088 4.748 4.660 -0.000 0.000 0.284 67 W C 2.470 179.109 176.519 0.201 0.000 1.225 67 W CA 0.063 57.484 57.345 0.126 0.000 1.271 67 W CB -1.245 28.281 29.460 0.110 0.000 1.114 67 W HN -0.077 nan 8.180 nan 0.000 0.559 68 S N 0.151 116.107 115.700 0.427 0.000 2.368 68 S HA -0.221 4.248 4.470 -0.000 0.000 0.224 68 S C 1.830 176.810 174.600 0.633 0.000 1.029 68 S CA 1.799 60.289 58.200 0.483 0.000 0.988 68 S CB -0.302 63.071 63.200 0.287 0.000 0.838 68 S HN 0.469 nan 8.310 nan 0.000 0.462 69 Q N 0.902 120.968 119.800 0.444 0.000 2.172 69 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 69 Q C 1.872 178.041 176.000 0.281 0.000 0.964 69 Q CA 1.286 57.288 55.803 0.331 0.000 0.855 69 Q CB -0.221 28.636 28.738 0.199 0.000 0.918 69 Q HN 0.510 nan 8.270 nan 0.000 0.444 70 Q N 0.129 120.107 119.800 0.296 0.000 2.079 70 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 70 Q C 2.086 178.268 176.000 0.304 0.000 0.974 70 Q CA 2.093 58.060 55.803 0.274 0.000 0.840 70 Q CB 0.049 28.951 28.738 0.274 0.000 0.898 70 Q HN 0.427 nan 8.270 nan 0.000 0.430 71 T N 0.796 115.560 114.554 0.350 0.000 2.684 71 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 71 T C 1.362 176.182 174.700 0.200 0.000 1.036 71 T CA 1.228 63.516 62.100 0.313 0.000 1.148 71 T CB -0.471 68.597 68.868 0.333 0.000 0.863 71 T HN 0.213 nan 8.240 nan 0.000 0.436 72 F N 2.385 122.322 119.950 -0.022 0.000 2.043 72 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 72 F C 2.132 177.769 175.800 -0.272 0.000 1.121 72 F CA 1.807 59.503 58.000 -0.507 0.000 1.199 72 F CB -0.320 38.017 39.000 -1.105 0.000 0.968 72 F HN 0.078 nan 8.300 nan 0.000 0.478 73 D N -1.028 119.417 120.400 0.074 0.000 2.149 73 D HA -0.258 4.382 4.640 -0.000 0.000 0.198 73 D C 1.936 178.185 176.300 -0.085 0.000 0.990 73 D CA 1.566 55.572 54.000 0.011 0.000 0.839 73 D CB -0.878 39.974 40.800 0.087 0.000 0.948 73 D HN 0.412 nan 8.370 nan 0.000 0.460 74 Y N 1.576 121.788 120.300 -0.147 0.000 2.070 74 Y HA -0.209 4.340 4.550 -0.000 0.000 0.280 74 Y C 2.232 177.944 175.900 -0.314 0.000 1.148 74 Y CA 1.475 59.450 58.100 -0.208 0.000 1.125 74 Y CB -0.593 37.771 38.460 -0.160 0.000 0.975 74 Y HN -0.079 nan 8.280 nan 0.000 0.492 75 L N -0.398 120.502 121.223 -0.538 0.000 2.083 75 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 75 L C 2.630 179.161 176.870 -0.565 0.000 1.083 75 L CA 1.096 55.584 54.840 -0.586 0.000 0.752 75 L CB -0.793 40.985 42.059 -0.468 0.000 0.899 75 L HN 0.332 nan 8.230 nan 0.000 0.433 76 L N 0.257 121.109 121.223 -0.619 0.000 2.127 76 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 76 L C 2.714 179.381 176.870 -0.338 0.000 1.089 76 L CA 2.041 56.599 54.840 -0.469 0.000 0.757 76 L CB -0.269 41.544 42.059 -0.410 0.000 0.899 76 L HN 0.494 nan 8.230 nan 0.000 0.434 77 S N -3.008 112.457 115.700 -0.392 0.000 2.522 77 S HA -0.149 4.320 4.470 -0.000 0.000 0.227 77 S C 1.282 175.617 174.600 -0.443 0.000 0.986 77 S CA 0.377 58.342 58.200 -0.393 0.000 0.929 77 S CB -0.488 62.428 63.200 -0.474 0.000 0.769 77 S HN 0.606 nan 8.310 nan 0.000 0.529 78 H N -0.776 118.070 119.070 -0.373 0.000 2.594 78 H HA 0.430 4.986 4.556 -0.000 0.000 0.279 78 H C 1.499 176.675 175.328 -0.252 0.000 1.042 78 H CA 0.023 55.866 56.048 -0.342 0.000 1.177 78 H CB 0.779 30.237 29.762 -0.507 0.000 1.524 78 H HN 0.274 nan 8.280 nan 0.000 0.537 79 V N -0.087 119.767 119.914 -0.100 0.000 2.725 79 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 79 V C 1.166 177.304 176.094 0.073 0.000 1.058 79 V CA 1.364 63.634 62.300 -0.050 0.000 1.080 79 V CB -0.089 31.697 31.823 -0.062 0.000 0.713 79 V HN 0.579 nan 8.190 nan 0.000 0.465 80 H N -0.116 118.910 119.070 -0.074 0.000 2.660 80 H HA 0.278 4.834 4.556 -0.000 0.000 0.310 80 H C 0.751 176.059 175.328 -0.034 0.000 1.080 80 H CA 0.303 56.325 56.048 -0.043 0.000 1.145 80 H CB 0.240 29.981 29.762 -0.034 0.000 1.432 80 H HN 0.510 nan 8.280 nan 0.000 0.542 81 S N 0.251 115.967 115.700 0.027 0.000 2.739 81 S HA 0.272 4.742 4.470 -0.000 0.000 0.306 81 S C -1.249 173.333 174.600 -0.031 0.000 1.115 81 S CA -1.403 56.800 58.200 0.005 0.000 0.985 81 S CB 2.194 65.406 63.200 0.019 0.000 1.133 81 S HN -0.011 nan 8.310 nan 0.000 0.541 82 P HA -0.162 nan 4.420 nan 0.000 0.214 82 P C 0.537 177.812 177.300 -0.042 0.000 1.169 82 P CA 1.757 64.843 63.100 -0.025 0.000 0.908 82 P CB -0.617 31.081 31.700 -0.005 0.000 0.791 83 N N 0.334 118.995 118.700 -0.065 0.000 2.520 83 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 83 N C 1.777 177.174 175.510 -0.188 0.000 1.068 83 N CA 1.063 54.051 53.050 -0.104 0.000 0.911 83 N CB -1.125 37.278 38.487 -0.141 0.000 0.961 83 N HN 0.212 nan 8.380 nan 0.000 0.446 84 A N 1.509 124.229 122.820 -0.166 0.000 1.869 84 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 84 A C 2.087 179.607 177.584 -0.107 0.000 1.203 84 A CA 1.802 53.740 52.037 -0.166 0.000 0.638 84 A CB -0.874 18.067 19.000 -0.099 0.000 0.831 84 A HN 0.378 nan 8.150 nan 0.000 0.450 85 E N -0.368 119.800 120.200 -0.054 0.000 2.072 85 E HA -0.327 4.023 4.350 -0.000 0.000 0.218 85 E C 1.892 178.481 176.600 -0.018 0.000 1.051 85 E CA 1.822 58.210 56.400 -0.020 0.000 0.880 85 E CB -0.319 29.369 29.700 -0.021 0.000 0.783 85 E HN 0.612 nan 8.360 nan 0.000 0.473 86 N N 0.091 118.776 118.700 -0.025 0.000 2.111 86 N HA -0.215 4.525 4.740 -0.000 0.000 0.197 86 N C 1.628 177.116 175.510 -0.037 0.000 1.011 86 N CA 1.295 54.352 53.050 0.012 0.000 0.880 86 N CB -0.373 38.163 38.487 0.082 0.000 1.031 86 N HN 0.175 nan 8.380 nan 0.000 0.444 87 L N -0.707 120.373 121.223 -0.238 0.000 2.509 87 L HA 0.233 4.573 4.340 -0.000 0.000 0.222 87 L C 1.467 178.289 176.870 -0.080 0.000 1.123 87 L CA 0.396 55.090 54.840 -0.244 0.000 0.856 87 L CB -1.127 40.576 42.059 -0.593 0.000 0.985 87 L HN 0.286 nan 8.230 nan 0.000 0.456 88 G N 0.600 109.383 108.800 -0.028 0.000 2.246 88 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.273 88 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.273 88 G C -0.057 174.859 174.900 0.026 0.000 1.055 88 G CA 0.376 45.521 45.100 0.074 0.000 0.851 88 G HN 0.258 nan 8.290 nan 0.000 0.500 89 L N 1.318 122.499 121.223 -0.070 0.000 2.264 89 L HA 0.871 5.211 4.340 -0.000 0.000 0.289 89 L C -0.075 176.782 176.870 -0.021 0.000 1.044 89 L CA -1.464 53.253 54.840 -0.204 0.000 0.807 89 L CB 0.150 42.041 42.059 -0.280 0.000 1.192 89 L HN 0.418 nan 8.230 nan 0.000 0.425 90 F N 2.958 122.861 119.950 -0.079 0.000 2.685 90 F HA 0.669 5.195 4.527 -0.000 0.000 0.315 90 F C -1.274 174.522 175.800 -0.007 0.000 1.126 90 F CA -1.452 56.522 58.000 -0.043 0.000 0.950 90 F CB 0.733 39.717 39.000 -0.027 0.000 1.360 90 F HN 0.218 nan 8.300 nan 0.000 0.469 91 L N 2.276 123.607 121.223 0.180 0.000 2.421 91 L HA 0.658 4.998 4.340 -0.000 0.000 0.263 91 L C -0.426 176.600 176.870 0.260 0.000 1.122 91 L CA -0.758 54.167 54.840 0.142 0.000 0.804 91 L CB 1.645 43.807 42.059 0.172 0.000 1.150 91 L HN 0.763 nan 8.230 nan 0.000 0.457 92 I N -0.140 120.584 120.570 0.256 0.000 2.842 92 I HA 0.330 4.500 4.170 -0.000 0.000 0.297 92 I C -0.967 175.338 176.117 0.313 0.000 1.380 92 I CA -0.019 61.467 61.300 0.310 0.000 1.018 92 I CB 2.225 40.465 38.000 0.399 0.000 1.311 92 I HN 0.629 nan 8.210 nan 0.000 0.439 93 S N 3.472 119.251 115.700 0.131 0.000 2.739 93 S HA 1.053 5.523 4.470 -0.000 0.000 0.306 93 S C -0.164 173.888 174.600 -0.913 0.000 1.115 93 S CA -0.215 57.868 58.200 -0.196 0.000 0.985 93 S CB 1.873 65.132 63.200 0.099 0.000 1.133 93 S HN 1.141 nan 8.310 nan 0.000 0.541 94 G N -0.338 107.284 108.800 -1.964 0.000 2.327 94 G HA2 0.393 4.353 3.960 -0.000 0.000 0.291 94 G HA3 0.393 4.353 3.960 -0.000 0.000 0.291 94 G C -2.421 171.234 174.900 -2.074 0.000 1.290 94 G CA -0.901 42.882 45.100 -2.195 0.000 0.857 94 G HN 0.485 nan 8.290 nan 0.000 0.520 95 Y N 0.149 119.910 120.300 -0.898 0.000 2.342 95 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 95 Y C 0.525 176.324 175.900 -0.169 0.000 1.067 95 Y CA -0.589 57.244 58.100 -0.445 0.000 1.128 95 Y CB 1.821 40.012 38.460 -0.449 0.000 1.200 95 Y HN 0.449 nan 8.280 nan 0.000 0.464 96 N N 2.892 121.647 118.700 0.092 0.000 2.417 96 N HA 0.581 5.321 4.740 -0.000 0.000 0.274 96 N C -1.652 173.602 175.510 -0.426 0.000 0.987 96 N CA -0.408 52.663 53.050 0.036 0.000 0.912 96 N CB 0.937 39.716 38.487 0.486 0.000 1.177 96 N HN 0.450 nan 8.380 nan 0.000 0.490 97 L N 3.021 123.772 121.223 -0.787 0.000 2.346 97 L HA 0.652 4.992 4.340 -0.000 0.000 0.274 97 L C -1.123 175.123 176.870 -1.040 0.000 1.007 97 L CA -0.727 53.576 54.840 -0.894 0.000 0.818 97 L CB 1.071 42.404 42.059 -1.210 0.000 1.284 97 L HN 0.405 nan 8.230 nan 0.000 0.424 98 F N -0.843 119.063 119.950 -0.074 0.000 2.599 98 F HA 0.380 4.907 4.527 -0.000 0.000 0.311 98 F C 0.812 176.640 175.800 0.046 0.000 1.076 98 F CA -0.647 57.370 58.000 0.029 0.000 0.937 98 F CB 1.505 40.508 39.000 0.005 0.000 1.282 98 F HN 0.403 nan 8.300 nan 0.000 0.460 99 H N -0.534 118.746 119.070 0.350 0.000 2.307 99 H HA 0.063 4.619 4.556 -0.000 0.000 0.303 99 H C -0.023 175.388 175.328 0.139 0.000 1.073 99 H CA 1.224 57.368 56.048 0.159 0.000 1.338 99 H CB 0.274 30.067 29.762 0.050 0.000 1.389 99 H HN 0.452 nan 8.280 nan 0.000 0.503 100 E N -0.318 120.008 120.200 0.209 0.000 2.244 100 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 100 E C -0.810 175.713 176.600 -0.129 0.000 0.914 100 E CA -0.466 55.969 56.400 0.058 0.000 0.794 100 E CB 1.381 31.086 29.700 0.008 0.000 1.210 100 E HN 0.415 nan 8.360 nan 0.000 0.414 101 A N 2.904 125.527 122.820 -0.329 0.000 2.517 101 A HA -0.017 4.303 4.320 -0.000 0.000 0.286 101 A C -0.030 177.187 177.584 -0.612 0.000 0.908 101 A CA 1.183 52.767 52.037 -0.755 0.000 1.089 101 A CB -0.895 17.871 19.000 -0.389 0.000 0.754 101 A HN 0.575 nan 8.150 nan 0.000 0.410 102 I N 3.335 123.423 120.570 -0.804 0.000 2.769 102 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 102 I C -2.575 173.384 176.117 -0.262 0.000 1.128 102 I CA -2.691 58.321 61.300 -0.480 0.000 1.031 102 I CB 2.221 39.822 38.000 -0.665 0.000 1.235 102 I HN 0.416 nan 8.210 nan 0.000 0.423 103 P HA 0.123 nan 4.420 nan 0.000 0.266 103 P C -1.389 175.927 177.300 0.027 0.000 1.193 103 P CA 0.133 63.205 63.100 -0.048 0.000 0.770 103 P CB 0.265 31.916 31.700 -0.082 0.000 0.836 104 D N 3.002 123.371 120.400 -0.052 0.000 2.414 104 D HA 0.144 4.784 4.640 -0.000 0.000 0.242 104 D C -1.909 174.080 176.300 -0.519 0.000 1.129 104 D CA -0.704 53.117 54.000 -0.298 0.000 0.885 104 D CB -0.316 40.326 40.800 -0.263 0.000 1.198 104 D HN 0.263 nan 8.370 nan 0.000 0.437 105 P HA 0.107 nan 4.420 nan 0.000 0.282 105 P C 0.666 177.425 177.300 -0.901 0.000 1.259 105 P CA -0.489 62.044 63.100 -0.945 0.000 0.826 105 P CB 1.170 31.934 31.700 -1.560 0.000 1.064 106 S N 2.014 117.375 115.700 -0.564 0.000 2.368 106 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 106 S C 1.551 175.906 174.600 -0.409 0.000 1.044 106 S CA 1.295 59.275 58.200 -0.366 0.000 1.062 106 S CB -1.554 61.551 63.200 -0.159 0.000 0.931 106 S HN 0.693 nan 8.310 nan 0.000 0.440 107 W N 1.956 123.102 121.300 -0.257 0.000 2.874 107 W HA 0.187 4.847 4.660 -0.000 0.000 0.242 107 W C 1.394 177.657 176.519 -0.427 0.000 1.285 107 W CA 0.289 57.498 57.345 -0.227 0.000 1.379 107 W CB -0.816 28.631 29.460 -0.022 0.000 1.137 107 W HN 0.414 nan 8.180 nan 0.000 0.683 108 K N 1.377 121.153 120.400 -1.041 0.000 2.081 108 K HA -0.277 4.043 4.320 -0.000 0.000 0.222 108 K C 1.138 177.428 176.600 -0.516 0.000 1.055 108 K CA 2.725 58.346 56.287 -1.109 0.000 0.954 108 K CB -0.302 31.674 32.500 -0.874 0.000 0.732 108 K HN 0.045 nan 8.250 nan 0.000 0.458 109 D N -1.267 118.948 120.400 -0.309 0.000 2.339 109 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 109 D C 1.186 177.395 176.300 -0.152 0.000 1.050 109 D CA 0.546 54.442 54.000 -0.172 0.000 0.856 109 D CB 0.546 41.266 40.800 -0.133 0.000 0.922 109 D HN 0.319 nan 8.370 nan 0.000 0.518 110 T N 0.491 114.929 114.554 -0.195 0.000 2.925 110 T HA 0.014 4.364 4.350 -0.000 0.000 0.245 110 T C 1.463 175.760 174.700 -0.672 0.000 1.025 110 T CA 0.273 62.173 62.100 -0.333 0.000 1.149 110 T CB 0.100 68.793 68.868 -0.290 0.000 0.866 110 T HN 0.034 nan 8.240 nan 0.000 0.437 111 V N 0.871 120.404 119.914 -0.634 0.000 3.681 111 V HA 0.317 4.436 4.120 -0.000 0.000 0.298 111 V C 0.100 176.118 176.094 -0.126 0.000 1.097 111 V CA -0.753 61.219 62.300 -0.546 0.000 1.125 111 V CB -0.074 31.671 31.823 -0.129 0.000 1.140 111 V HN 0.254 nan 8.190 nan 0.000 0.476 112 L N 1.417 122.708 121.223 0.113 0.000 2.307 112 L HA 0.650 4.989 4.340 -0.000 0.000 0.284 112 L C 1.177 178.180 176.870 0.221 0.000 1.023 112 L CA -0.044 54.889 54.840 0.155 0.000 0.810 112 L CB 1.074 43.239 42.059 0.176 0.000 1.231 112 L HN 1.191 nan 8.230 nan 0.000 0.423 113 G N 2.561 111.464 108.800 0.171 0.000 2.225 113 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 113 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 113 G C 0.061 175.112 174.900 0.251 0.000 1.024 113 G CA -0.097 45.113 45.100 0.182 0.000 0.784 113 G HN 0.516 nan 8.290 nan 0.000 0.507 114 F N 1.538 121.557 119.950 0.115 0.000 2.635 114 F HA 0.395 4.922 4.527 -0.000 0.000 0.379 114 F C 1.125 176.979 175.800 0.090 0.000 1.094 114 F CA 0.963 59.027 58.000 0.107 0.000 1.300 114 F CB 0.472 39.412 39.000 -0.100 0.000 1.035 114 F HN 0.732 nan 8.300 nan 0.000 0.581 115 R N 3.720 123.838 120.500 -0.636 0.000 2.728 115 R HA 0.420 4.760 4.340 -0.000 0.000 0.274 115 R C -1.746 174.325 176.300 -0.382 0.000 1.030 115 R CA -1.325 54.544 56.100 -0.385 0.000 0.876 115 R CB 0.956 31.196 30.300 -0.101 0.000 1.259 115 R HN 0.497 nan 8.270 nan 0.000 0.468 116 K N 1.329 121.641 120.400 -0.147 0.000 2.298 116 K HA 0.258 4.578 4.320 -0.000 0.000 0.280 116 K C -0.087 176.478 176.600 -0.060 0.000 1.032 116 K CA -0.458 55.792 56.287 -0.061 0.000 0.958 116 K CB 0.802 33.288 32.500 -0.023 0.000 0.978 116 K HN 0.336 nan 8.250 nan 0.000 0.472 117 L N 3.400 124.579 121.223 -0.072 0.000 2.559 117 L HA -0.043 4.297 4.340 -0.000 0.000 0.274 117 L C 1.099 177.950 176.870 -0.032 0.000 1.205 117 L CA 0.191 55.026 54.840 -0.008 0.000 0.907 117 L CB -0.027 42.034 42.059 0.003 0.000 1.153 117 L HN 0.800 nan 8.230 nan 0.000 0.490 118 T N 0.687 115.243 114.554 0.002 0.000 2.868 118 T HA 0.206 4.556 4.350 -0.000 0.000 0.292 118 T C -1.713 172.999 174.700 0.020 0.000 1.028 118 T CA -1.709 60.392 62.100 0.002 0.000 1.059 118 T CB 1.221 70.087 68.868 -0.004 0.000 0.991 118 T HN 0.346 nan 8.240 nan 0.000 0.531 119 P HA -0.159 nan 4.420 nan 0.000 0.216 119 P C 1.578 178.897 177.300 0.033 0.000 1.157 119 P CA 1.379 64.498 63.100 0.032 0.000 0.880 119 P CB 0.006 31.722 31.700 0.026 0.000 0.791 120 R N -0.153 120.360 120.500 0.021 0.000 2.148 120 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 120 R C 2.098 178.409 176.300 0.019 0.000 1.103 120 R CA 1.155 57.262 56.100 0.013 0.000 0.983 120 R CB -0.786 29.515 30.300 0.001 0.000 0.874 120 R HN 0.390 nan 8.270 nan 0.000 0.451 121 E N 1.199 121.428 120.200 0.047 0.000 2.107 121 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 121 E C 1.915 178.601 176.600 0.143 0.000 0.982 121 E CA 0.720 57.177 56.400 0.095 0.000 0.809 121 E CB -0.047 29.759 29.700 0.176 0.000 0.756 121 E HN 0.248 nan 8.360 nan 0.000 0.459 122 L N 1.304 122.602 121.223 0.125 0.000 2.465 122 L HA -0.118 4.222 4.340 -0.000 0.000 0.224 122 L C 1.338 178.296 176.870 0.147 0.000 1.145 122 L CA 0.474 55.412 54.840 0.163 0.000 0.834 122 L CB -0.033 42.086 42.059 0.099 0.000 0.944 122 L HN 0.070 nan 8.230 nan 0.000 0.451 123 D N -0.221 120.219 120.400 0.067 0.000 2.347 123 D HA -0.062 4.577 4.640 -0.000 0.000 0.215 123 D C 2.011 178.277 176.300 -0.057 0.000 0.976 123 D CA 0.826 54.838 54.000 0.019 0.000 0.884 123 D CB 0.179 40.979 40.800 -0.000 0.000 0.915 123 D HN 0.406 nan 8.370 nan 0.000 0.526 124 M N -0.520 118.994 119.600 -0.143 0.000 2.659 124 M HA 0.057 4.537 4.480 -0.000 0.000 0.243 124 M C -0.323 175.488 176.300 -0.815 0.000 1.111 124 M CA 0.626 55.621 55.300 -0.509 0.000 1.070 124 M CB 0.105 32.237 32.600 -0.780 0.000 1.525 124 M HN -0.168 nan 8.290 nan 0.000 0.517 125 F N -0.144 119.779 119.950 -0.046 0.000 2.716 125 F HA 0.350 4.877 4.527 -0.000 0.000 0.354 125 F C -2.200 173.655 175.800 0.091 0.000 1.168 125 F CA -1.863 56.151 58.000 0.023 0.000 1.045 125 F CB 0.846 39.850 39.000 0.007 0.000 1.311 125 F HN -0.157 nan 8.300 nan 0.000 0.477 126 P HA 0.064 nan 4.420 nan 0.000 0.253 126 P C 0.163 177.513 177.300 0.083 0.000 1.260 126 P CA 0.718 63.878 63.100 0.100 0.000 0.800 126 P CB 0.370 32.094 31.700 0.040 0.000 1.162 127 D N -2.184 118.282 120.400 0.110 0.000 2.503 127 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 127 D C -0.351 175.675 176.300 -0.457 0.000 1.183 127 D CA 0.183 54.096 54.000 -0.144 0.000 0.827 127 D CB 0.486 41.139 40.800 -0.245 0.000 1.034 127 D HN 0.196 nan 8.370 nan 0.000 0.510 128 Y N -0.759 119.586 120.300 0.075 0.000 2.421 128 Y HA 0.456 5.006 4.550 -0.000 0.000 0.339 128 Y C 1.281 177.212 175.900 0.053 0.000 0.996 128 Y CA -0.949 57.135 58.100 -0.026 0.000 1.046 128 Y CB 2.434 40.785 38.460 -0.181 0.000 1.226 128 Y HN -0.178 nan 8.280 nan 0.000 0.445 129 G N 1.099 110.034 108.800 0.225 0.000 2.744 129 G HA2 0.030 3.990 3.960 -0.000 0.000 0.211 129 G HA3 0.030 3.990 3.960 -0.000 0.000 0.211 129 G C -0.819 174.238 174.900 0.261 0.000 1.146 129 G CA 0.521 45.750 45.100 0.215 0.000 0.787 129 G HN 0.543 nan 8.290 nan 0.000 0.534 130 Y N -1.337 119.036 120.300 0.122 0.000 2.592 130 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 130 Y C 0.097 176.061 175.900 0.106 0.000 1.136 130 Y CA -0.093 58.069 58.100 0.104 0.000 1.042 130 Y CB 1.469 39.982 38.460 0.088 0.000 1.325 130 Y HN 0.396 nan 8.280 nan 0.000 0.457 131 G N 1.387 109.823 108.800 -0.607 0.000 2.344 131 G HA2 0.251 4.211 3.960 -0.000 0.000 0.282 131 G HA3 0.251 4.211 3.960 -0.000 0.000 0.282 131 G C -2.406 172.303 174.900 -0.317 0.000 1.281 131 G CA -0.844 44.044 45.100 -0.354 0.000 0.877 131 G HN 0.518 nan 8.290 nan 0.000 0.494 132 W N -0.637 120.719 121.300 0.093 0.000 2.761 132 W HA 0.777 5.437 4.660 -0.000 0.000 0.340 132 W C -1.334 175.165 176.519 -0.033 0.000 1.072 132 W CA -1.579 55.746 57.345 -0.032 0.000 1.215 132 W CB 1.524 31.007 29.460 0.039 0.000 1.420 132 W HN 0.437 nan 8.180 nan 0.000 0.519 133 F N 1.851 121.789 119.950 -0.021 0.000 2.522 133 F HA 0.588 5.115 4.527 -0.000 0.000 0.324 133 F C -0.137 175.654 175.800 -0.015 0.000 1.077 133 F CA -0.230 57.667 58.000 -0.171 0.000 0.944 133 F CB 1.354 40.201 39.000 -0.254 0.000 1.175 133 F HN 0.509 nan 8.300 nan 0.000 0.468 134 H N -0.964 118.097 119.070 -0.015 0.000 2.894 134 H HA 0.393 4.948 4.556 -0.000 0.000 0.282 134 H C -1.831 173.596 175.328 0.166 0.000 1.448 134 H CA -1.158 55.053 56.048 0.272 0.000 1.158 134 H CB 0.681 30.720 29.762 0.462 0.000 1.818 134 H HN 0.356 nan 8.280 nan 0.000 0.493 135 T N 1.548 116.407 114.554 0.508 0.000 2.758 135 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 135 T C -0.180 174.881 174.700 0.603 0.000 0.981 135 T CA -0.300 62.063 62.100 0.439 0.000 0.965 135 T CB 1.241 70.312 68.868 0.338 0.000 0.927 135 T HN 0.623 nan 8.240 nan 0.000 0.448 136 S N 1.769 117.839 115.700 0.616 0.000 2.841 136 S HA 0.906 5.376 4.470 -0.000 0.000 0.274 136 S C -1.395 173.426 174.600 0.368 0.000 1.044 136 S CA -0.637 57.911 58.200 0.580 0.000 0.952 136 S CB 0.435 63.984 63.200 0.581 0.000 1.331 136 S HN 0.592 nan 8.310 nan 0.000 0.610 137 L N -0.452 120.923 121.223 0.253 0.000 2.479 137 L HA 0.745 5.084 4.340 -0.000 0.000 0.255 137 L C -1.405 175.393 176.870 -0.119 0.000 1.026 137 L CA -0.711 54.112 54.840 -0.028 0.000 0.842 137 L CB 1.099 43.022 42.059 -0.226 0.000 1.444 137 L HN 0.414 nan 8.230 nan 0.000 0.409 138 I N 2.202 122.522 120.570 -0.417 0.000 2.436 138 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 138 I C -1.144 174.664 176.117 -0.515 0.000 1.010 138 I CA -0.401 60.601 61.300 -0.498 0.000 1.098 138 I CB 2.040 39.521 38.000 -0.865 0.000 1.266 138 I HN 0.577 nan 8.210 nan 0.000 0.434 139 L N 6.384 127.432 121.223 -0.291 0.000 2.318 139 L HA 0.365 4.705 4.340 -0.000 0.000 0.277 139 L C 0.009 176.801 176.870 -0.130 0.000 1.008 139 L CA -0.538 54.143 54.840 -0.265 0.000 0.846 139 L CB 1.199 43.077 42.059 -0.302 0.000 1.220 139 L HN 0.580 nan 8.230 nan 0.000 0.423 140 E N 3.366 123.534 120.200 -0.053 0.000 2.166 140 E HA 0.079 4.429 4.350 -0.000 0.000 0.279 140 E C 1.154 177.808 176.600 0.090 0.000 1.095 140 E CA 0.188 56.615 56.400 0.045 0.000 0.888 140 E CB 1.231 30.996 29.700 0.110 0.000 1.041 140 E HN 0.842 nan 8.360 nan 0.000 0.414 141 G N 4.884 113.737 108.800 0.088 0.000 2.783 141 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.225 141 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.225 141 G C 1.288 176.268 174.900 0.134 0.000 1.191 141 G CA 1.184 46.355 45.100 0.118 0.000 0.774 141 G HN 0.459 nan 8.290 nan 0.000 0.632 142 K N -0.126 120.338 120.400 0.107 0.000 2.002 142 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 142 K C 2.470 179.142 176.600 0.120 0.000 1.048 142 K CA 1.148 57.494 56.287 0.099 0.000 0.930 142 K CB -0.307 32.240 32.500 0.078 0.000 0.714 142 K HN 0.157 nan 8.250 nan 0.000 0.438 143 N N 0.610 119.390 118.700 0.134 0.000 2.069 143 N HA -0.200 4.539 4.740 -0.000 0.000 0.191 143 N C 1.729 177.378 175.510 0.232 0.000 1.031 143 N CA 1.279 54.420 53.050 0.152 0.000 0.852 143 N CB -0.408 38.159 38.487 0.134 0.000 1.018 143 N HN 0.210 nan 8.380 nan 0.000 0.423 144 Y N 0.973 121.324 120.300 0.085 0.000 2.293 144 Y HA -0.038 4.511 4.550 -0.000 0.000 0.291 144 Y C 1.806 177.823 175.900 0.196 0.000 1.137 144 Y CA 0.729 58.905 58.100 0.126 0.000 1.202 144 Y CB -0.344 38.130 38.460 0.023 0.000 0.990 144 Y HN -0.067 nan 8.280 nan 0.000 0.537 145 L N 0.320 121.586 121.223 0.071 0.000 2.083 145 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 145 L C 2.444 179.327 176.870 0.023 0.000 1.083 145 L CA 1.658 56.499 54.840 0.001 0.000 0.752 145 L CB -1.344 40.751 42.059 0.058 0.000 0.899 145 L HN 0.242 nan 8.230 nan 0.000 0.433 146 Q N -2.149 117.693 119.800 0.070 0.000 2.016 146 Q HA -0.253 4.086 4.340 -0.000 0.000 0.200 146 Q C 2.120 178.136 176.000 0.027 0.000 0.978 146 Q CA 1.879 57.701 55.803 0.032 0.000 0.833 146 Q CB -0.403 28.371 28.738 0.059 0.000 0.895 146 Q HN 0.529 nan 8.270 nan 0.000 0.427 147 W N 1.048 122.321 121.300 -0.046 0.000 2.302 147 W HA -0.261 4.399 4.660 -0.000 0.000 0.320 147 W C 1.597 178.064 176.519 -0.087 0.000 1.241 147 W CA 1.659 58.981 57.345 -0.039 0.000 1.264 147 W CB -0.398 29.084 29.460 0.038 0.000 1.154 147 W HN 0.109 nan 8.180 nan 0.000 0.483 148 L N -0.648 120.555 121.223 -0.033 0.000 2.093 148 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 148 L C 2.444 179.208 176.870 -0.177 0.000 1.085 148 L CA 1.834 56.550 54.840 -0.206 0.000 0.755 148 L CB -1.129 40.808 42.059 -0.203 0.000 0.904 148 L HN -0.114 nan 8.230 nan 0.000 0.435 149 T N -0.984 113.494 114.554 -0.127 0.000 2.833 149 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 149 T C 1.703 176.230 174.700 -0.289 0.000 1.054 149 T CA 1.269 63.257 62.100 -0.186 0.000 1.135 149 T CB -0.100 68.620 68.868 -0.247 0.000 0.869 149 T HN 0.395 nan 8.240 nan 0.000 0.466 150 E N 0.259 120.276 120.200 -0.305 0.000 2.112 150 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 150 E C 2.619 179.024 176.600 -0.325 0.000 0.979 150 E CA 0.399 56.613 56.400 -0.310 0.000 0.814 150 E CB 0.137 29.664 29.700 -0.288 0.000 0.762 150 E HN 0.298 nan 8.360 nan 0.000 0.460 151 R N 0.485 120.721 120.500 -0.440 0.000 2.066 151 R HA -0.092 4.247 4.340 -0.000 0.000 0.232 151 R C 2.300 178.446 176.300 -0.257 0.000 1.131 151 R CA 0.599 56.469 56.100 -0.383 0.000 0.955 151 R CB -0.839 29.137 30.300 -0.541 0.000 0.851 151 R HN 0.134 nan 8.270 nan 0.000 0.432 152 L N 1.204 122.316 121.223 -0.185 0.000 1.978 152 L HA -0.198 4.142 4.340 -0.000 0.000 0.218 152 L C 2.362 179.195 176.870 -0.061 0.000 1.075 152 L CA 2.050 56.861 54.840 -0.050 0.000 0.767 152 L CB -1.482 40.724 42.059 0.245 0.000 0.890 152 L HN 0.197 nan 8.230 nan 0.000 0.434 153 T N -1.372 113.117 114.554 -0.109 0.000 2.821 153 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 153 T C 1.773 176.387 174.700 -0.144 0.000 1.046 153 T CA 1.189 63.205 62.100 -0.139 0.000 1.139 153 T CB -0.088 68.622 68.868 -0.263 0.000 0.871 153 T HN 0.334 nan 8.240 nan 0.000 0.454 154 E N 0.751 120.850 120.200 -0.168 0.000 2.160 154 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 154 E C 2.112 178.619 176.600 -0.155 0.000 0.991 154 E CA 0.807 57.117 56.400 -0.149 0.000 0.810 154 E CB 0.006 29.613 29.700 -0.154 0.000 0.742 154 E HN 0.367 nan 8.360 nan 0.000 0.466 155 R N -0.818 119.552 120.500 -0.216 0.000 2.310 155 R HA 0.117 4.457 4.340 -0.000 0.000 0.202 155 R C 1.095 177.240 176.300 -0.258 0.000 0.933 155 R CA 0.493 56.394 56.100 -0.333 0.000 1.054 155 R CB 0.438 30.364 30.300 -0.623 0.000 0.985 155 R HN 0.218 nan 8.270 nan 0.000 0.489 156 G N 0.974 109.693 108.800 -0.134 0.000 2.168 156 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 156 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 156 G C 0.275 175.164 174.900 -0.019 0.000 0.977 156 G CA 0.203 45.269 45.100 -0.058 0.000 0.659 156 G HN 0.189 nan 8.290 nan 0.000 0.533 157 V N 2.018 121.909 119.914 -0.038 0.000 2.393 157 V HA 0.140 4.259 4.120 -0.000 0.000 0.257 157 V C 1.201 177.375 176.094 0.134 0.000 1.040 157 V CA 0.292 62.599 62.300 0.010 0.000 1.097 157 V CB 0.238 32.021 31.823 -0.067 0.000 1.101 157 V HN 0.359 nan 8.190 nan 0.000 0.479 158 K N 4.430 124.899 120.400 0.115 0.000 2.382 158 K HA 0.368 4.688 4.320 -0.000 0.000 0.275 158 K C -0.704 175.951 176.600 0.090 0.000 1.009 158 K CA -0.027 56.308 56.287 0.081 0.000 0.970 158 K CB 0.502 33.005 32.500 0.005 0.000 0.934 158 K HN 0.376 nan 8.250 nan 0.000 0.479 159 F N 1.951 121.661 119.950 -0.400 0.000 2.492 159 F HA 0.482 5.009 4.527 -0.000 0.000 0.327 159 F C -0.259 175.225 175.800 -0.527 0.000 1.079 159 F CA -1.123 56.736 58.000 -0.234 0.000 0.967 159 F CB 0.764 39.603 39.000 -0.267 0.000 1.169 159 F HN 0.272 nan 8.300 nan 0.000 0.472 160 F N 1.102 121.236 119.950 0.306 0.000 2.562 160 F HA 0.303 4.829 4.527 -0.000 0.000 0.319 160 F C -0.139 175.807 175.800 0.243 0.000 1.154 160 F CA -0.909 57.184 58.000 0.156 0.000 0.931 160 F CB 1.686 40.668 39.000 -0.030 0.000 1.198 160 F HN 0.310 nan 8.300 nan 0.000 0.444 161 Q N 4.988 125.007 119.800 0.364 0.000 2.288 161 Q HA 0.481 4.821 4.340 -0.000 0.000 0.258 161 Q C -0.663 175.408 176.000 0.119 0.000 0.957 161 Q CA -0.155 55.855 55.803 0.346 0.000 0.919 161 Q CB 1.411 30.342 28.738 0.321 0.000 1.185 161 Q HN 0.931 nan 8.270 nan 0.000 0.408 162 R N 2.753 123.268 120.500 0.025 0.000 2.979 162 R HA 0.182 4.522 4.340 -0.000 0.000 0.245 162 R C -1.949 174.302 176.300 -0.082 0.000 1.104 162 R CA -0.552 55.507 56.100 -0.069 0.000 1.056 162 R CB 0.938 31.117 30.300 -0.201 0.000 1.265 162 R HN 0.502 nan 8.270 nan 0.000 0.470 163 K N 3.747 124.093 120.400 -0.089 0.000 2.234 163 K HA 0.337 4.657 4.320 -0.000 0.000 0.277 163 K C -1.027 175.528 176.600 -0.075 0.000 1.038 163 K CA -0.585 55.643 56.287 -0.099 0.000 0.888 163 K CB 1.638 34.072 32.500 -0.111 0.000 1.091 163 K HN 0.360 nan 8.250 nan 0.000 0.467 164 V N 5.722 125.599 119.914 -0.062 0.000 2.385 164 V HA 0.050 4.170 4.120 -0.000 0.000 0.269 164 V C 0.849 176.896 176.094 -0.079 0.000 1.043 164 V CA -0.234 62.046 62.300 -0.033 0.000 0.906 164 V CB 1.179 33.013 31.823 0.020 0.000 0.995 164 V HN 0.890 nan 8.190 nan 0.000 0.467 165 E N 2.912 123.072 120.200 -0.066 0.000 2.076 165 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 165 E C 0.834 177.372 176.600 -0.104 0.000 0.979 165 E CA 0.916 57.268 56.400 -0.079 0.000 0.807 165 E CB 0.279 29.946 29.700 -0.055 0.000 0.761 165 E HN 0.737 nan 8.360 nan 0.000 0.454 166 S N -1.307 114.340 115.700 -0.088 0.000 2.579 166 S HA 0.316 4.786 4.470 -0.000 0.000 0.272 166 S C 0.396 174.962 174.600 -0.055 0.000 1.141 166 S CA -0.759 57.372 58.200 -0.115 0.000 0.843 166 S CB 0.542 63.725 63.200 -0.029 0.000 1.122 166 S HN -0.124 nan 8.310 nan 0.000 0.468 167 F N 1.641 121.612 119.950 0.035 0.000 2.087 167 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 167 F C 2.362 178.173 175.800 0.017 0.000 1.100 167 F CA 2.216 60.233 58.000 0.027 0.000 1.226 167 F CB -1.001 38.018 39.000 0.031 0.000 0.983 167 F HN 0.685 nan 8.300 nan 0.000 0.479 168 E N -0.248 120.074 120.200 0.203 0.000 2.150 168 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 168 E C 2.103 178.749 176.600 0.077 0.000 0.985 168 E CA 1.032 57.502 56.400 0.117 0.000 0.814 168 E CB -0.501 29.252 29.700 0.089 0.000 0.752 168 E HN 0.548 nan 8.360 nan 0.000 0.466 169 E N 0.920 121.158 120.200 0.064 0.000 2.118 169 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 169 E C 1.818 178.459 176.600 0.068 0.000 0.992 169 E CA 1.360 57.789 56.400 0.048 0.000 0.804 169 E CB 0.013 29.730 29.700 0.028 0.000 0.741 169 E HN 0.175 nan 8.360 nan 0.000 0.458 170 V N 1.379 121.351 119.914 0.097 0.000 2.302 170 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 170 V C 2.638 178.766 176.094 0.057 0.000 1.036 170 V CA 1.609 63.970 62.300 0.102 0.000 1.020 170 V CB -0.697 31.194 31.823 0.114 0.000 0.657 170 V HN 0.478 nan 8.190 nan 0.000 0.453 171 A N -0.055 122.800 122.820 0.058 0.000 1.873 171 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 171 A C 2.331 179.927 177.584 0.020 0.000 1.193 171 A CA 2.268 54.322 52.037 0.027 0.000 0.629 171 A CB -0.645 18.371 19.000 0.026 0.000 0.826 171 A HN 0.487 nan 8.150 nan 0.000 0.447 172 R N -0.797 119.720 120.500 0.029 0.000 2.112 172 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 172 R C 2.222 178.532 176.300 0.017 0.000 1.137 172 R CA 1.935 58.047 56.100 0.021 0.000 0.944 172 R CB -0.477 29.837 30.300 0.022 0.000 0.857 172 R HN 0.729 nan 8.270 nan 0.000 0.435 173 E N -1.578 118.636 120.200 0.025 0.000 2.147 173 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 173 E C 1.114 177.720 176.600 0.011 0.000 1.005 173 E CA 1.393 57.806 56.400 0.021 0.000 0.810 173 E CB 0.033 29.759 29.700 0.044 0.000 0.736 173 E HN 0.650 nan 8.360 nan 0.000 0.460 174 G N -1.342 107.462 108.800 0.006 0.000 3.732 174 G HA2 0.004 3.964 3.960 -0.000 0.000 0.220 174 G HA3 0.004 3.964 3.960 -0.000 0.000 0.220 174 G C -0.083 174.810 174.900 -0.011 0.000 0.903 174 G CA -0.185 44.913 45.100 -0.002 0.000 0.896 174 G HN 0.393 nan 8.290 nan 0.000 0.685 175 A N 0.628 123.436 122.820 -0.020 0.000 2.440 175 A HA 0.557 4.877 4.320 -0.000 0.000 0.251 175 A C 0.958 178.525 177.584 -0.028 0.000 1.089 175 A CA 0.778 52.794 52.037 -0.035 0.000 0.779 175 A CB 0.380 19.342 19.000 -0.064 0.000 1.022 175 A HN 0.158 nan 8.150 nan 0.000 0.492 176 D N 0.707 121.092 120.400 -0.025 0.000 2.323 176 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 176 D C -0.192 176.084 176.300 -0.039 0.000 0.973 176 D CA 1.101 55.083 54.000 -0.031 0.000 0.890 176 D CB 0.429 41.214 40.800 -0.025 0.000 1.011 176 D HN 0.252 nan 8.370 nan 0.000 0.499 177 V N 2.231 122.136 119.914 -0.016 0.000 2.482 177 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 177 V C -0.290 175.786 176.094 -0.030 0.000 1.026 177 V CA -0.637 61.657 62.300 -0.011 0.000 0.856 177 V CB 2.439 34.317 31.823 0.090 0.000 1.001 177 V HN -0.046 nan 8.190 nan 0.000 0.424 178 I N 4.949 125.477 120.570 -0.070 0.000 2.315 178 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 178 I C -0.355 175.726 176.117 -0.061 0.000 1.006 178 I CA -0.699 60.562 61.300 -0.064 0.000 1.265 178 I CB 1.816 39.783 38.000 -0.054 0.000 1.387 178 I HN 0.277 nan 8.210 nan 0.000 0.475 179 V N 6.732 126.629 119.914 -0.028 0.000 2.333 179 V HA 0.164 4.283 4.120 -0.000 0.000 0.274 179 V C 0.335 176.469 176.094 0.067 0.000 1.028 179 V CA -0.609 61.687 62.300 -0.006 0.000 0.851 179 V CB 1.074 32.876 31.823 -0.034 0.000 1.000 179 V HN 0.735 nan 8.190 nan 0.000 0.456 180 N N 4.656 123.439 118.700 0.138 0.000 2.500 180 N HA 0.186 4.926 4.740 -0.000 0.000 0.236 180 N C -0.537 175.182 175.510 0.349 0.000 1.022 180 N CA -0.429 52.806 53.050 0.308 0.000 0.935 180 N CB 0.794 39.602 38.487 0.536 0.000 1.147 180 N HN 0.665 nan 8.380 nan 0.000 0.512 181 C N 2.865 122.310 119.300 0.243 0.000 2.667 181 C HA 0.183 4.643 4.460 -0.000 0.000 0.261 181 C C 1.623 176.724 174.990 0.185 0.000 1.590 181 C CA -0.557 58.588 59.018 0.212 0.000 1.668 181 C CB -1.315 26.499 27.740 0.124 0.000 2.962 181 C HN 0.756 nan 8.230 nan 0.000 0.525 182 T N -2.204 112.474 114.554 0.205 0.000 3.122 182 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 182 T C 1.386 176.249 174.700 0.272 0.000 1.067 182 T CA 0.693 62.909 62.100 0.193 0.000 0.966 182 T CB 0.223 69.171 68.868 0.133 0.000 1.002 182 T HN 0.883 nan 8.240 nan 0.000 0.542 183 G N 1.547 110.479 108.800 0.220 0.000 2.594 183 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.297 183 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.297 183 G C 0.901 175.826 174.900 0.041 0.000 1.273 183 G CA 0.201 45.416 45.100 0.192 0.000 0.974 183 G HN 0.677 nan 8.290 nan 0.000 0.552 184 V N 0.963 120.776 119.914 -0.167 0.000 3.241 184 V HA 0.056 4.175 4.120 -0.000 0.000 0.269 184 V C 1.721 177.595 176.094 -0.367 0.000 1.151 184 V CA 2.063 64.105 62.300 -0.430 0.000 1.158 184 V CB -0.517 30.837 31.823 -0.782 0.000 0.764 184 V HN 0.558 nan 8.190 nan 0.000 0.508 185 W N -0.884 120.434 121.300 0.031 0.000 3.353 185 W HA 0.311 4.971 4.660 -0.000 0.000 0.304 185 W C 2.076 178.534 176.519 -0.102 0.000 1.273 185 W CA 0.275 57.633 57.345 0.021 0.000 1.773 185 W CB -0.504 28.956 29.460 -0.001 0.000 1.095 185 W HN 0.426 nan 8.180 nan 0.000 0.676 186 A N 1.074 123.844 122.820 -0.083 0.000 1.948 186 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 186 A C 2.361 179.859 177.584 -0.144 0.000 1.177 186 A CA 2.197 54.068 52.037 -0.277 0.000 0.636 186 A CB -1.193 17.199 19.000 -1.014 0.000 0.815 186 A HN 0.279 nan 8.150 nan 0.000 0.449 187 G N -0.725 108.021 108.800 -0.090 0.000 2.450 187 G HA2 0.003 3.963 3.960 -0.000 0.000 0.220 187 G HA3 0.003 3.963 3.960 -0.000 0.000 0.220 187 G C 1.576 176.458 174.900 -0.031 0.000 1.130 187 G CA 1.266 46.347 45.100 -0.033 0.000 0.760 187 G HN 0.862 nan 8.290 nan 0.000 0.557 188 A N -0.124 122.676 122.820 -0.033 0.000 2.119 188 A HA 0.316 4.636 4.320 -0.000 0.000 0.217 188 A C 2.244 179.770 177.584 -0.098 0.000 1.153 188 A CA 0.861 52.864 52.037 -0.056 0.000 0.692 188 A CB -0.121 18.858 19.000 -0.035 0.000 0.799 188 A HN 0.370 nan 8.150 nan 0.000 0.458 189 L N -1.878 119.262 121.223 -0.139 0.000 2.357 189 L HA 0.192 4.532 4.340 -0.000 0.000 0.211 189 L C 1.112 177.915 176.870 -0.110 0.000 1.075 189 L CA 0.429 55.103 54.840 -0.277 0.000 0.830 189 L CB 0.273 41.907 42.059 -0.708 0.000 0.996 189 L HN 0.516 nan 8.230 nan 0.000 0.467 190 Q N 0.852 120.675 119.800 0.037 0.000 2.334 190 Q HA 0.191 4.531 4.340 -0.000 0.000 0.249 190 Q C -0.731 175.332 176.000 0.105 0.000 0.909 190 Q CA -0.585 55.314 55.803 0.160 0.000 0.823 190 Q CB 1.455 30.422 28.738 0.381 0.000 1.353 190 Q HN 0.094 nan 8.270 nan 0.000 0.433 191 R N 2.883 123.426 120.500 0.073 0.000 2.494 191 R HA -0.084 4.255 4.340 -0.000 0.000 0.291 191 R C -1.132 175.208 176.300 0.068 0.000 0.953 191 R CA 1.002 57.133 56.100 0.051 0.000 1.098 191 R CB 0.429 30.754 30.300 0.042 0.000 0.911 191 R HN 0.614 nan 8.270 nan 0.000 0.407 192 D N 6.584 127.021 120.400 0.061 0.000 2.346 192 D HA 0.210 4.850 4.640 -0.000 0.000 0.255 192 D C -1.717 174.629 176.300 0.076 0.000 1.276 192 D CA -1.952 52.098 54.000 0.084 0.000 0.941 192 D CB 1.663 42.534 40.800 0.118 0.000 1.199 192 D HN 0.377 nan 8.370 nan 0.000 0.537 193 P HA -0.082 nan 4.420 nan 0.000 0.221 193 P C 1.434 178.777 177.300 0.071 0.000 1.145 193 P CA 0.535 63.672 63.100 0.063 0.000 0.795 193 P CB 0.527 32.260 31.700 0.054 0.000 0.775 194 L N -1.730 119.542 121.223 0.082 0.000 2.554 194 L HA 0.088 4.427 4.340 -0.000 0.000 0.226 194 L C 1.247 178.176 176.870 0.098 0.000 1.137 194 L CA -0.222 54.671 54.840 0.087 0.000 0.863 194 L CB -0.411 41.701 42.059 0.088 0.000 0.985 194 L HN 0.013 nan 8.230 nan 0.000 0.451 195 L N 0.370 121.652 121.223 0.097 0.000 2.307 195 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 195 L C -0.604 176.284 176.870 0.029 0.000 1.051 195 L CA 0.328 55.217 54.840 0.082 0.000 0.804 195 L CB 1.186 43.292 42.059 0.079 0.000 1.197 195 L HN 0.048 nan 8.230 nan 0.000 0.431 196 Q N 4.890 124.670 119.800 -0.034 0.000 2.527 196 Q HA 0.455 4.795 4.340 -0.000 0.000 0.280 196 Q C -2.778 173.032 176.000 -0.317 0.000 0.977 196 Q CA -1.655 54.073 55.803 -0.126 0.000 0.837 196 Q CB 2.961 31.674 28.738 -0.041 0.000 1.454 196 Q HN 0.447 nan 8.270 nan 0.000 0.387 197 P HA 0.199 nan 4.420 nan 0.000 0.290 197 P C -0.614 176.396 177.300 -0.482 0.000 1.276 197 P CA -0.239 62.457 63.100 -0.673 0.000 0.808 197 P CB 0.986 31.946 31.700 -1.234 0.000 0.966 198 G N 3.409 111.875 108.800 -0.558 0.000 2.922 198 G HA2 0.211 4.171 3.960 -0.000 0.000 0.335 198 G HA3 0.211 4.171 3.960 -0.000 0.000 0.335 198 G C 0.200 174.636 174.900 -0.775 0.000 1.016 198 G CA -0.559 43.898 45.100 -1.073 0.000 1.306 198 G HN 0.506 nan 8.290 nan 0.000 0.465 199 R N 1.566 121.821 120.500 -0.409 0.000 2.583 199 R HA 0.280 4.620 4.340 -0.000 0.000 0.274 199 R C 0.379 176.497 176.300 -0.303 0.000 0.998 199 R CA 0.533 56.489 56.100 -0.240 0.000 1.081 199 R CB 0.363 30.620 30.300 -0.071 0.000 0.940 199 R HN 0.399 nan 8.270 nan 0.000 0.413 200 G N 2.137 110.774 108.800 -0.273 0.000 2.537 200 G HA2 0.353 4.312 3.960 -0.000 0.000 0.308 200 G HA3 0.353 4.312 3.960 -0.000 0.000 0.308 200 G C -1.579 173.244 174.900 -0.130 0.000 1.237 200 G CA -0.562 44.453 45.100 -0.142 0.000 0.968 200 G HN 0.606 nan 8.290 nan 0.000 0.481 201 Q N -0.860 118.907 119.800 -0.055 0.000 2.372 201 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 201 Q C -1.144 174.848 176.000 -0.013 0.000 1.078 201 Q CA -0.794 54.984 55.803 -0.041 0.000 0.806 201 Q CB 2.317 31.040 28.738 -0.024 0.000 1.332 201 Q HN 0.681 nan 8.270 nan 0.000 0.435 202 I N 0.064 120.636 120.570 0.003 0.000 2.828 202 I HA 0.638 4.808 4.170 -0.000 0.000 0.302 202 I C -0.808 175.332 176.117 0.038 0.000 1.101 202 I CA -1.042 60.272 61.300 0.024 0.000 1.031 202 I CB 1.996 40.036 38.000 0.068 0.000 1.231 202 I HN 0.715 nan 8.210 nan 0.000 0.427 203 M N 2.204 121.832 119.600 0.048 0.000 2.724 203 M HA 0.722 5.202 4.480 -0.000 0.000 0.310 203 M C -1.218 175.133 176.300 0.085 0.000 1.217 203 M CA -0.712 54.634 55.300 0.076 0.000 0.894 203 M CB 2.197 34.855 32.600 0.096 0.000 1.719 203 M HN 0.614 nan 8.290 nan 0.000 0.479 204 K N 1.439 121.889 120.400 0.084 0.000 2.545 204 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 204 K C -2.069 174.574 176.600 0.073 0.000 0.948 204 K CA -0.451 55.879 56.287 0.072 0.000 0.827 204 K CB 2.213 34.748 32.500 0.057 0.000 1.128 204 K HN 0.656 nan 8.250 nan 0.000 0.429 205 V N 2.241 122.195 119.914 0.066 0.000 3.001 205 V HA 0.358 4.478 4.120 -0.000 0.000 0.314 205 V C -1.238 174.859 176.094 0.005 0.000 1.099 205 V CA -0.812 61.530 62.300 0.071 0.000 0.989 205 V CB 2.197 34.099 31.823 0.131 0.000 1.040 205 V HN 0.795 nan 8.190 nan 0.000 0.434 206 D N 3.373 123.779 120.400 0.010 0.000 2.380 206 D HA 0.610 5.250 4.640 -0.000 0.000 0.230 206 D C -0.245 175.950 176.300 -0.176 0.000 1.154 206 D CA 0.127 54.105 54.000 -0.038 0.000 0.859 206 D CB 1.101 41.920 40.800 0.032 0.000 1.045 206 D HN 0.760 nan 8.370 nan 0.000 0.495 207 A N 5.088 127.661 122.820 -0.412 0.000 3.124 207 A HA 0.348 4.668 4.320 -0.000 0.000 0.295 207 A C -2.365 174.703 177.584 -0.861 0.000 1.199 207 A CA -0.797 50.549 52.037 -1.152 0.000 0.845 207 A CB 1.086 19.367 19.000 -1.198 0.000 1.381 207 A HN 0.391 nan 8.150 nan 0.000 0.537 208 P HA 0.048 nan 4.420 nan 0.000 0.257 208 P C 1.004 178.269 177.300 -0.058 0.000 1.281 208 P CA 0.061 63.048 63.100 -0.189 0.000 0.826 208 P CB -0.540 31.122 31.700 -0.063 0.000 1.237 209 W N -0.729 120.579 121.300 0.013 0.000 2.611 209 W HA 0.090 4.750 4.660 -0.000 0.000 0.251 209 W C 0.370 176.900 176.519 0.019 0.000 1.265 209 W CA 0.072 57.424 57.345 0.013 0.000 1.295 209 W CB -1.212 28.258 29.460 0.016 0.000 1.129 209 W HN -0.265 nan 8.180 nan 0.000 0.630 210 M N 2.728 122.101 119.600 -0.378 0.000 2.156 210 M HA 0.144 4.624 4.480 -0.000 0.000 0.345 210 M C 0.440 176.689 176.300 -0.085 0.000 1.398 210 M CA 0.241 55.443 55.300 -0.163 0.000 1.148 210 M CB 1.112 33.583 32.600 -0.216 0.000 1.663 210 M HN -0.047 nan 8.290 nan 0.000 0.464 211 K N 1.488 121.838 120.400 -0.083 0.000 2.354 211 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 211 K C 0.026 176.435 176.600 -0.319 0.000 1.038 211 K CA 0.469 56.629 56.287 -0.212 0.000 1.052 211 K CB 0.154 32.466 32.500 -0.314 0.000 0.861 211 K HN 0.642 nan 8.250 nan 0.000 0.535 212 H N -0.336 118.771 119.070 0.062 0.000 2.569 212 H HA 0.335 4.891 4.556 -0.000 0.000 0.357 212 H C -0.302 175.033 175.328 0.011 0.000 1.153 212 H CA -1.209 54.806 56.048 -0.056 0.000 1.193 212 H CB 1.140 30.890 29.762 -0.019 0.000 1.602 212 H HN -0.081 nan 8.280 nan 0.000 0.523 213 F N 0.484 120.523 119.950 0.148 0.000 2.406 213 F HA 0.524 5.051 4.527 -0.000 0.000 0.327 213 F C -0.487 175.390 175.800 0.128 0.000 1.153 213 F CA -0.803 57.259 58.000 0.104 0.000 1.218 213 F CB 0.364 39.388 39.000 0.040 0.000 1.215 213 F HN 0.256 nan 8.300 nan 0.000 0.570 214 I N 3.245 124.009 120.570 0.323 0.000 2.529 214 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 214 I C -1.402 174.802 176.117 0.144 0.000 1.088 214 I CA -0.482 60.916 61.300 0.163 0.000 1.062 214 I CB 1.702 39.762 38.000 0.101 0.000 1.218 214 I HN 0.496 nan 8.210 nan 0.000 0.442 215 L N 6.007 127.286 121.223 0.093 0.000 2.282 215 L HA 0.530 4.869 4.340 -0.000 0.000 0.288 215 L C 0.575 177.184 176.870 -0.434 0.000 1.033 215 L CA 0.034 54.840 54.840 -0.056 0.000 0.807 215 L CB 1.866 43.956 42.059 0.051 0.000 1.209 215 L HN 0.630 nan 8.230 nan 0.000 0.423 216 T N -0.407 113.826 114.554 -0.535 0.000 2.925 216 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 216 T C -0.503 173.629 174.700 -0.946 0.000 1.021 216 T CA -0.771 60.895 62.100 -0.724 0.000 1.042 216 T CB 1.168 69.790 68.868 -0.409 0.000 1.037 216 T HN 0.482 nan 8.240 nan 0.000 0.481 217 H N 0.941 119.829 119.070 -0.303 0.000 2.771 217 H HA 0.544 5.100 4.556 -0.000 0.000 0.361 217 H C -1.516 173.858 175.328 0.076 0.000 1.108 217 H CA -0.716 55.275 56.048 -0.095 0.000 1.201 217 H CB 2.300 32.026 29.762 -0.059 0.000 1.681 217 H HN 0.694 nan 8.280 nan 0.000 0.534 218 D N 3.428 123.965 120.400 0.228 0.000 2.476 218 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 218 D C -1.776 174.623 176.300 0.164 0.000 1.291 218 D CA -2.178 51.969 54.000 0.244 0.000 0.939 218 D CB 2.206 43.126 40.800 0.200 0.000 1.221 218 D HN 0.153 nan 8.370 nan 0.000 0.567 219 P HA -0.167 nan 4.420 nan 0.000 0.218 219 P C 0.794 178.122 177.300 0.047 0.000 1.146 219 P CA 1.090 64.237 63.100 0.079 0.000 0.813 219 P CB 0.824 32.564 31.700 0.067 0.000 0.778 220 E N -0.038 120.195 120.200 0.055 0.000 2.001 220 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 220 E C 2.334 178.956 176.600 0.037 0.000 0.994 220 E CA 0.749 57.169 56.400 0.033 0.000 0.815 220 E CB -0.289 29.423 29.700 0.020 0.000 0.770 220 E HN 0.081 nan 8.360 nan 0.000 0.453 221 R N 0.525 121.055 120.500 0.050 0.000 2.154 221 R HA -0.082 4.258 4.340 -0.000 0.000 0.248 221 R C 1.262 177.586 176.300 0.040 0.000 1.155 221 R CA 1.101 57.234 56.100 0.055 0.000 0.979 221 R CB -1.139 29.203 30.300 0.069 0.000 0.869 221 R HN 0.331 nan 8.270 nan 0.000 0.452 222 G N 0.885 109.696 108.800 0.018 0.000 2.782 222 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.228 222 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.228 222 G C -0.359 174.478 174.900 -0.105 0.000 1.372 222 G CA -0.274 44.798 45.100 -0.046 0.000 0.862 222 G HN 0.271 nan 8.290 nan 0.000 0.547 223 I N 0.538 120.935 120.570 -0.288 0.000 2.828 223 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 223 I C 1.093 176.991 176.117 -0.364 0.000 1.206 223 I CA 1.070 62.057 61.300 -0.521 0.000 1.420 223 I CB -0.852 36.585 38.000 -0.938 0.000 1.368 223 I HN 1.126 nan 8.210 nan 0.000 0.556 224 Y N 2.968 123.242 120.300 -0.044 0.000 4.729 224 Y HA -0.263 4.287 4.550 -0.000 0.000 0.239 224 Y C 0.963 176.991 175.900 0.213 0.000 1.043 224 Y CA 0.817 59.015 58.100 0.162 0.000 2.045 224 Y CB -2.356 36.267 38.460 0.270 0.000 1.599 224 Y HN 0.778 nan 8.280 nan 0.000 0.655 225 N N 0.249 119.081 118.700 0.220 0.000 2.377 225 N HA 0.328 5.068 4.740 -0.000 0.000 0.259 225 N C -0.703 174.865 175.510 0.097 0.000 1.332 225 N CA 0.521 53.676 53.050 0.175 0.000 0.877 225 N CB 0.579 39.167 38.487 0.168 0.000 1.299 225 N HN 0.274 nan 8.380 nan 0.000 0.501 226 S N -1.344 114.399 115.700 0.072 0.000 2.579 226 S HA 0.679 5.149 4.470 -0.000 0.000 0.272 226 S C -3.119 171.466 174.600 -0.025 0.000 1.141 226 S CA -1.323 56.894 58.200 0.029 0.000 0.843 226 S CB 1.880 65.106 63.200 0.044 0.000 1.122 226 S HN -0.093 nan 8.310 nan 0.000 0.468 227 P HA 0.291 nan 4.420 nan 0.000 0.265 227 P C -1.080 176.169 177.300 -0.085 0.000 1.193 227 P CA 0.184 63.209 63.100 -0.125 0.000 0.765 227 P CB -0.263 31.397 31.700 -0.068 0.000 0.823 228 Y N 0.945 121.227 120.300 -0.030 0.000 2.638 228 Y HA 0.839 5.389 4.550 -0.000 0.000 0.339 228 Y C -1.050 174.862 175.900 0.020 0.000 1.084 228 Y CA -1.864 56.221 58.100 -0.024 0.000 1.068 228 Y CB 1.138 39.591 38.460 -0.012 0.000 1.294 228 Y HN 0.133 nan 8.280 nan 0.000 0.480 229 I N 2.886 123.669 120.570 0.356 0.000 2.548 229 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 229 I C -1.457 174.833 176.117 0.288 0.000 1.103 229 I CA -0.550 60.899 61.300 0.248 0.000 1.049 229 I CB 2.034 40.120 38.000 0.143 0.000 1.232 229 I HN 0.568 nan 8.210 nan 0.000 0.429 230 I N 7.428 128.151 120.570 0.254 0.000 2.503 230 I HA 0.327 4.497 4.170 -0.000 0.000 0.282 230 I C -2.596 173.630 176.117 0.180 0.000 1.059 230 I CA -1.810 59.626 61.300 0.226 0.000 1.081 230 I CB 2.017 40.087 38.000 0.117 0.000 1.210 230 I HN 0.183 nan 8.210 nan 0.000 0.450 231 P HA 0.131 nan 4.420 nan 0.000 0.267 231 P C 0.294 177.715 177.300 0.202 0.000 1.205 231 P CA 0.156 63.329 63.100 0.121 0.000 0.765 231 P CB 0.889 32.638 31.700 0.081 0.000 0.828 232 G N 1.721 110.615 108.800 0.157 0.000 2.583 232 G HA2 0.232 4.192 3.960 -0.000 0.000 0.280 232 G HA3 0.232 4.192 3.960 -0.000 0.000 0.280 232 G C 0.973 175.882 174.900 0.016 0.000 1.376 232 G CA -0.246 44.995 45.100 0.235 0.000 1.043 232 G HN 0.315 nan 8.290 nan 0.000 0.538 233 T N 0.151 114.683 114.554 -0.037 0.000 2.580 233 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 233 T C 2.241 176.877 174.700 -0.107 0.000 1.063 233 T CA 1.791 63.779 62.100 -0.186 0.000 1.170 233 T CB -0.107 68.722 68.868 -0.064 0.000 0.863 233 T HN 0.365 nan 8.240 nan 0.000 0.418 234 Q N 0.150 119.928 119.800 -0.036 0.000 2.402 234 Q HA 0.200 4.540 4.340 -0.000 0.000 0.231 234 Q C 1.072 177.058 176.000 -0.022 0.000 0.888 234 Q CA 0.614 56.401 55.803 -0.027 0.000 0.938 234 Q CB 0.681 29.417 28.738 -0.004 0.000 1.086 234 Q HN 0.667 nan 8.270 nan 0.000 0.543 235 T N -2.583 111.968 114.554 -0.005 0.000 2.812 235 T HA 0.654 5.004 4.350 -0.000 0.000 0.294 235 T C -0.334 174.367 174.700 0.002 0.000 1.159 235 T CA -0.793 61.301 62.100 -0.010 0.000 1.008 235 T CB 1.786 70.662 68.868 0.014 0.000 1.289 235 T HN -0.196 nan 8.240 nan 0.000 0.514 236 V N 1.268 121.174 119.914 -0.013 0.000 2.427 236 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 236 V C 0.290 176.418 176.094 0.057 0.000 1.034 236 V CA -0.615 61.693 62.300 0.013 0.000 0.893 236 V CB 1.533 33.322 31.823 -0.058 0.000 0.982 236 V HN 1.091 nan 8.190 nan 0.000 0.452 237 T N 6.268 120.883 114.554 0.102 0.000 2.767 237 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 237 T C -0.551 174.239 174.700 0.150 0.000 0.963 237 T CA -0.256 61.923 62.100 0.133 0.000 1.019 237 T CB 0.735 69.710 68.868 0.178 0.000 0.923 237 T HN 0.192 nan 8.240 nan 0.000 0.468 238 L N 3.551 124.832 121.223 0.097 0.000 2.296 238 L HA 0.779 5.119 4.340 -0.000 0.000 0.286 238 L C 0.636 177.438 176.870 -0.115 0.000 1.023 238 L CA 0.078 54.930 54.840 0.020 0.000 0.812 238 L CB 1.150 43.233 42.059 0.041 0.000 1.223 238 L HN 0.857 nan 8.230 nan 0.000 0.421 239 G N 0.750 109.254 108.800 -0.493 0.000 2.975 239 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 239 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 239 G C -0.342 174.004 174.900 -0.923 0.000 1.334 239 G CA -0.225 44.376 45.100 -0.832 0.000 0.843 239 G HN 0.858 nan 8.290 nan 0.000 0.548 240 G N -0.826 107.595 108.800 -0.632 0.000 2.500 240 G HA2 0.230 4.190 3.960 -0.000 0.000 0.227 240 G HA3 0.230 4.190 3.960 -0.000 0.000 0.227 240 G C -0.643 174.255 174.900 -0.003 0.000 1.157 240 G CA -0.402 44.541 45.100 -0.262 0.000 0.945 240 G HN 0.625 nan 8.290 nan 0.000 0.518 241 I N 0.536 121.154 120.570 0.080 0.000 2.498 241 I HA 0.675 4.845 4.170 -0.000 0.000 0.290 241 I C -1.193 175.075 176.117 0.251 0.000 1.032 241 I CA -1.390 59.985 61.300 0.126 0.000 1.073 241 I CB 1.677 39.704 38.000 0.045 0.000 1.251 241 I HN 0.131 nan 8.210 nan 0.000 0.426 242 F N 5.330 125.334 119.950 0.091 0.000 2.730 242 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 242 F C -0.704 175.140 175.800 0.074 0.000 1.212 242 F CA -0.229 57.837 58.000 0.110 0.000 1.016 242 F CB 1.467 40.598 39.000 0.218 0.000 1.290 242 F HN 0.424 nan 8.300 nan 0.000 0.495 243 Q N 5.908 125.638 119.800 -0.116 0.000 2.401 243 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 243 Q C -1.258 174.664 176.000 -0.130 0.000 1.034 243 Q CA -0.919 54.859 55.803 -0.041 0.000 0.737 243 Q CB 1.989 30.717 28.738 -0.018 0.000 1.227 243 Q HN 0.645 nan 8.270 nan 0.000 0.488 244 L N 1.847 123.063 121.223 -0.012 0.000 2.410 244 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 244 L C 1.117 177.954 176.870 -0.055 0.000 1.152 244 L CA 1.713 56.532 54.840 -0.036 0.000 0.855 244 L CB 0.458 42.591 42.059 0.122 0.000 1.129 244 L HN 0.846 nan 8.230 nan 0.000 0.463 245 G N 2.734 111.452 108.800 -0.137 0.000 2.175 245 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.244 245 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.244 245 G C 0.293 175.146 174.900 -0.079 0.000 0.982 245 G CA 0.182 45.228 45.100 -0.089 0.000 0.641 245 G HN 0.770 nan 8.290 nan 0.000 0.527 246 N N -0.100 118.530 118.700 -0.116 0.000 2.426 246 N HA 0.418 5.158 4.740 -0.000 0.000 0.257 246 N C 0.296 175.815 175.510 0.016 0.000 1.002 246 N CA -0.889 52.160 53.050 -0.000 0.000 0.942 246 N CB 0.421 38.926 38.487 0.030 0.000 1.112 246 N HN 0.295 nan 8.380 nan 0.000 0.499 247 W N 1.801 123.115 121.300 0.024 0.000 3.239 247 W HA 0.257 4.917 4.660 -0.000 0.000 0.348 247 W C 0.972 177.612 176.519 0.203 0.000 1.183 247 W CA -0.444 56.847 57.345 -0.091 0.000 1.819 247 W CB 0.402 29.722 29.460 -0.233 0.000 1.091 247 W HN 0.415 nan 8.180 nan 0.000 0.629 248 S N 1.920 117.865 115.700 0.408 0.000 2.437 248 S HA -0.025 4.445 4.470 -0.000 0.000 0.304 248 S C 0.345 175.155 174.600 0.350 0.000 1.167 248 S CA -0.234 58.159 58.200 0.322 0.000 1.106 248 S CB -0.088 63.220 63.200 0.180 0.000 1.099 248 S HN 0.269 nan 8.310 nan 0.000 0.524 249 E N 4.970 125.436 120.200 0.442 0.000 1.972 249 E HA 0.260 4.610 4.350 -0.000 0.000 0.292 249 E C -0.890 175.778 176.600 0.113 0.000 1.193 249 E CA -0.302 56.240 56.400 0.236 0.000 1.228 249 E CB -0.047 29.899 29.700 0.410 0.000 1.167 249 E HN 0.506 nan 8.360 nan 0.000 0.479 250 L N 3.717 124.975 121.223 0.057 0.000 2.580 250 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 250 L C -1.446 175.435 176.870 0.018 0.000 0.955 250 L CA -0.775 54.092 54.840 0.046 0.000 0.886 250 L CB 1.406 43.505 42.059 0.067 0.000 1.263 250 L HN 0.118 nan 8.230 nan 0.000 0.406 251 N N 3.519 122.224 118.700 0.007 0.000 2.292 251 N HA 0.007 4.747 4.740 -0.000 0.000 0.258 251 N C -0.445 175.077 175.510 0.020 0.000 1.261 251 N CA 0.464 53.520 53.050 0.010 0.000 0.845 251 N CB 0.220 38.713 38.487 0.010 0.000 1.064 251 N HN 0.654 nan 8.380 nan 0.000 0.471 252 N N 2.776 121.495 118.700 0.033 0.000 2.479 252 N HA 0.087 4.827 4.740 -0.000 0.000 0.261 252 N C 1.044 176.593 175.510 0.065 0.000 0.979 252 N CA -0.556 52.519 53.050 0.041 0.000 0.930 252 N CB 0.774 39.285 38.487 0.040 0.000 1.172 252 N HN 0.387 nan 8.380 nan 0.000 0.499 253 I N 4.397 124.993 120.570 0.043 0.000 2.093 253 I HA -0.379 3.791 4.170 -0.000 0.000 0.239 253 I C 1.955 178.128 176.117 0.094 0.000 1.026 253 I CA 2.027 63.356 61.300 0.048 0.000 1.295 253 I CB -0.273 37.732 38.000 0.009 0.000 1.007 253 I HN 0.611 nan 8.210 nan 0.000 0.401 254 Q N 0.046 119.888 119.800 0.070 0.000 2.181 254 Q HA -0.215 4.125 4.340 -0.000 0.000 0.205 254 Q C 1.863 177.911 176.000 0.081 0.000 0.980 254 Q CA 1.983 57.830 55.803 0.074 0.000 0.862 254 Q CB -0.904 27.868 28.738 0.056 0.000 0.905 254 Q HN 0.622 nan 8.270 nan 0.000 0.429 255 D N 0.095 120.541 120.400 0.078 0.000 2.123 255 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 255 D C 1.801 178.149 176.300 0.079 0.000 0.976 255 D CA 1.086 55.125 54.000 0.065 0.000 0.831 255 D CB -0.500 40.326 40.800 0.043 0.000 0.974 255 D HN 0.415 nan 8.370 nan 0.000 0.469 256 H N 1.933 121.018 119.070 0.025 0.000 2.268 256 H HA -0.199 4.357 4.556 -0.000 0.000 0.288 256 H C 1.706 177.087 175.328 0.089 0.000 1.088 256 H CA 2.568 58.636 56.048 0.033 0.000 1.182 256 H CB -0.119 29.638 29.762 -0.009 0.000 1.348 256 H HN -0.018 nan 8.280 nan 0.000 0.499 257 N N -0.461 118.325 118.700 0.144 0.000 2.132 257 N HA -0.161 4.578 4.740 -0.000 0.000 0.191 257 N C 1.943 177.511 175.510 0.097 0.000 1.015 257 N CA 1.890 55.023 53.050 0.138 0.000 0.864 257 N CB -0.868 37.707 38.487 0.148 0.000 1.006 257 N HN 0.499 nan 8.380 nan 0.000 0.430 258 T N 1.779 116.371 114.554 0.062 0.000 2.674 258 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 258 T C 2.180 176.887 174.700 0.011 0.000 1.039 258 T CA 0.905 63.028 62.100 0.039 0.000 1.150 258 T CB -0.266 68.622 68.868 0.034 0.000 0.864 258 T HN 0.155 nan 8.240 nan 0.000 0.427 259 I N 0.012 120.574 120.570 -0.014 0.000 2.113 259 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 259 I C 2.456 178.563 176.117 -0.017 0.000 1.070 259 I CA 1.366 62.634 61.300 -0.053 0.000 1.332 259 I CB -0.402 37.556 38.000 -0.069 0.000 1.044 259 I HN 0.413 nan 8.210 nan 0.000 0.402 260 W N 2.060 123.244 121.300 -0.193 0.000 2.318 260 W HA -0.278 4.382 4.660 -0.000 0.000 0.313 260 W C 2.214 178.691 176.519 -0.069 0.000 1.221 260 W CA 2.107 59.356 57.345 -0.159 0.000 1.266 260 W CB -0.089 29.218 29.460 -0.255 0.000 1.150 260 W HN 0.210 nan 8.180 nan 0.000 0.496 261 E N -0.878 119.316 120.200 -0.011 0.000 2.230 261 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 261 E C 2.392 178.937 176.600 -0.092 0.000 0.987 261 E CA 0.963 57.318 56.400 -0.075 0.000 0.841 261 E CB -0.685 29.035 29.700 0.033 0.000 0.783 261 E HN 0.293 nan 8.360 nan 0.000 0.481 262 G N 0.478 109.239 108.800 -0.066 0.000 2.404 262 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.214 262 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.214 262 G C 1.660 176.516 174.900 -0.074 0.000 1.189 262 G CA 0.813 45.888 45.100 -0.043 0.000 0.789 262 G HN 0.321 nan 8.290 nan 0.000 0.533 263 C N 0.297 119.518 119.300 -0.131 0.000 2.432 263 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 263 C C 3.112 177.986 174.990 -0.193 0.000 1.249 263 C CA 0.696 59.628 59.018 -0.144 0.000 1.725 263 C CB -1.218 26.425 27.740 -0.162 0.000 2.028 263 C HN 0.573 nan 8.230 nan 0.000 0.477 264 C N 0.141 119.228 119.300 -0.355 0.000 2.419 264 C HA -0.092 4.368 4.460 -0.000 0.000 0.281 264 C C 2.849 177.735 174.990 -0.174 0.000 1.336 264 C CA 0.977 59.781 59.018 -0.357 0.000 1.770 264 C CB -1.533 25.877 27.740 -0.549 0.000 1.929 264 C HN 0.633 nan 8.230 nan 0.000 0.509 265 R N 0.465 120.891 120.500 -0.122 0.000 2.062 265 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 265 R C 2.202 178.510 176.300 0.014 0.000 1.128 265 R CA 1.131 57.207 56.100 -0.040 0.000 0.960 265 R CB -0.335 29.959 30.300 -0.010 0.000 0.855 265 R HN 0.451 nan 8.270 nan 0.000 0.432 266 L N 0.220 121.464 121.223 0.035 0.000 2.017 266 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 266 L C 0.558 177.463 176.870 0.058 0.000 1.073 266 L CA 1.249 56.149 54.840 0.099 0.000 0.745 266 L CB -0.008 42.098 42.059 0.078 0.000 0.894 266 L HN 0.196 nan 8.230 nan 0.000 0.432 267 E N -1.011 119.193 120.200 0.005 0.000 3.037 267 E HA 0.185 4.535 4.350 -0.000 0.000 0.220 267 E C -1.953 174.642 176.600 -0.009 0.000 1.142 267 E CA -2.471 53.938 56.400 0.016 0.000 0.888 267 E CB 0.825 30.552 29.700 0.045 0.000 1.329 267 E HN -0.029 nan 8.360 nan 0.000 0.409 268 P HA -0.131 nan 4.420 nan 0.000 0.222 268 P C 0.596 177.889 177.300 -0.012 0.000 1.142 268 P CA 1.292 64.368 63.100 -0.040 0.000 0.788 268 P CB 0.226 31.901 31.700 -0.042 0.000 0.767 269 T N -2.594 111.994 114.554 0.057 0.000 3.118 269 T HA 0.055 4.405 4.350 -0.000 0.000 0.260 269 T C 1.502 176.347 174.700 0.241 0.000 1.139 269 T CA 0.397 62.565 62.100 0.114 0.000 1.085 269 T CB -0.695 68.247 68.868 0.124 0.000 0.934 269 T HN 0.131 nan 8.240 nan 0.000 0.518 270 L N 0.129 121.431 121.223 0.131 0.000 2.465 270 L HA 0.098 4.438 4.340 -0.000 0.000 0.224 270 L C 2.537 179.414 176.870 0.012 0.000 1.145 270 L CA 0.662 55.558 54.840 0.093 0.000 0.834 270 L CB -0.442 41.546 42.059 -0.119 0.000 0.944 270 L HN 0.176 nan 8.230 nan 0.000 0.451 271 K N 0.678 121.064 120.400 -0.023 0.000 2.160 271 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 271 K C 0.936 177.705 176.600 0.282 0.000 1.047 271 K CA 1.503 57.841 56.287 0.086 0.000 0.930 271 K CB -0.094 32.435 32.500 0.049 0.000 0.720 271 K HN 0.424 nan 8.250 nan 0.000 0.450 272 N N -0.294 118.548 118.700 0.236 0.000 2.279 272 N HA 0.142 4.882 4.740 -0.000 0.000 0.226 272 N C -1.129 174.594 175.510 0.355 0.000 1.126 272 N CA -0.458 52.738 53.050 0.243 0.000 0.846 272 N CB 1.120 39.679 38.487 0.120 0.000 1.050 272 N HN 0.070 nan 8.380 nan 0.000 0.502 273 A N 1.193 124.277 122.820 0.441 0.000 2.320 273 A HA 0.278 4.598 4.320 -0.000 0.000 0.287 273 A C 0.291 178.077 177.584 0.337 0.000 1.181 273 A CA -0.493 51.795 52.037 0.419 0.000 0.831 273 A CB 0.363 19.559 19.000 0.328 0.000 1.102 273 A HN 0.342 nan 8.150 nan 0.000 0.513 274 R N 2.981 123.618 120.500 0.228 0.000 2.421 274 R HA 0.234 4.574 4.340 -0.000 0.000 0.305 274 R C -0.692 175.675 176.300 0.112 0.000 1.039 274 R CA -0.019 56.167 56.100 0.144 0.000 1.003 274 R CB -0.066 30.302 30.300 0.112 0.000 0.959 274 R HN 0.687 nan 8.270 nan 0.000 0.427 275 I N 6.619 127.226 120.570 0.062 0.000 2.452 275 I HA -0.066 4.104 4.170 -0.000 0.000 0.287 275 I C 0.998 177.133 176.117 0.030 0.000 1.079 275 I CA -0.206 61.117 61.300 0.039 0.000 1.387 275 I CB 0.978 38.947 38.000 -0.051 0.000 1.404 275 I HN 0.695 nan 8.210 nan 0.000 0.522 276 I N 4.399 124.993 120.570 0.041 0.000 3.039 276 I HA 0.306 4.476 4.170 -0.000 0.000 0.270 276 I C 1.110 177.242 176.117 0.025 0.000 1.150 276 I CA 0.597 61.915 61.300 0.030 0.000 1.448 276 I CB -0.612 37.407 38.000 0.032 0.000 1.197 276 I HN 0.665 nan 8.210 nan 0.000 0.450 277 G N 0.144 108.964 108.800 0.034 0.000 2.606 277 G HA2 0.537 4.497 3.960 -0.000 0.000 0.300 277 G HA3 0.537 4.497 3.960 -0.000 0.000 0.300 277 G C -1.580 173.347 174.900 0.045 0.000 1.360 277 G CA -0.266 44.852 45.100 0.031 0.000 0.783 277 G HN 0.036 nan 8.290 nan 0.000 0.484 278 E N -0.575 119.649 120.200 0.039 0.000 2.388 278 E HA 0.529 4.879 4.350 -0.000 0.000 0.289 278 E C -1.370 175.246 176.600 0.027 0.000 0.944 278 E CA -0.762 55.666 56.400 0.047 0.000 0.792 278 E CB 1.606 31.346 29.700 0.066 0.000 1.239 278 E HN 0.369 nan 8.360 nan 0.000 0.412 279 R N 1.900 122.411 120.500 0.019 0.000 2.584 279 R HA 0.455 4.795 4.340 -0.000 0.000 0.276 279 R C -1.271 175.005 176.300 -0.040 0.000 1.046 279 R CA -0.709 55.388 56.100 -0.005 0.000 0.906 279 R CB 2.258 32.559 30.300 0.002 0.000 1.215 279 R HN 0.562 nan 8.270 nan 0.000 0.449 280 T N 0.564 115.068 114.554 -0.084 0.000 2.867 280 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 280 T C 0.045 174.564 174.700 -0.303 0.000 1.000 280 T CA -0.568 61.419 62.100 -0.189 0.000 1.042 280 T CB 1.902 70.644 68.868 -0.210 0.000 0.973 280 T HN 0.681 nan 8.240 nan 0.000 0.465 281 G N 0.911 109.447 108.800 -0.440 0.000 2.690 281 G HA2 0.652 4.612 3.960 -0.000 0.000 0.293 281 G HA3 0.652 4.612 3.960 -0.000 0.000 0.293 281 G C -1.840 172.650 174.900 -0.682 0.000 1.399 281 G CA -0.687 44.128 45.100 -0.474 0.000 0.890 281 G HN 0.504 nan 8.290 nan 0.000 0.485 282 F N 0.865 120.712 119.950 -0.172 0.000 2.347 282 F HA 0.503 5.030 4.527 -0.000 0.000 0.366 282 F C 0.912 176.504 175.800 -0.346 0.000 1.107 282 F CA -0.833 56.953 58.000 -0.357 0.000 1.058 282 F CB 1.779 40.440 39.000 -0.564 0.000 1.236 282 F HN 0.096 nan 8.300 nan 0.000 0.456 283 R N 3.758 124.150 120.500 -0.180 0.000 2.347 283 R HA 0.245 4.585 4.340 -0.000 0.000 0.304 283 R C -2.433 173.771 176.300 -0.160 0.000 1.072 283 R CA -1.565 54.443 56.100 -0.154 0.000 0.980 283 R CB 0.258 30.478 30.300 -0.134 0.000 0.986 283 R HN 0.232 nan 8.270 nan 0.000 0.448 284 P HA 0.030 nan 4.420 nan 0.000 0.244 284 P C -0.718 176.610 177.300 0.046 0.000 1.769 284 P CA -0.023 63.048 63.100 -0.048 0.000 1.102 284 P CB 0.363 32.087 31.700 0.040 0.000 1.937 285 V N 4.290 124.231 119.914 0.045 0.000 2.461 285 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 285 V C 0.748 176.936 176.094 0.157 0.000 1.047 285 V CA 0.087 62.494 62.300 0.179 0.000 0.955 285 V CB 0.582 32.554 31.823 0.248 0.000 0.988 285 V HN 0.388 nan 8.190 nan 0.000 0.471 286 R N 4.698 125.315 120.500 0.195 0.000 2.604 286 R HA 0.366 4.706 4.340 -0.000 0.000 0.270 286 R C -2.142 174.259 176.300 0.169 0.000 1.052 286 R CA -1.337 54.859 56.100 0.161 0.000 0.902 286 R CB 2.545 32.936 30.300 0.151 0.000 1.233 286 R HN 0.409 nan 8.270 nan 0.000 0.455 287 P HA -0.178 nan 4.420 nan 0.000 0.217 287 P C -0.568 176.805 177.300 0.122 0.000 1.148 287 P CA 1.249 64.428 63.100 0.132 0.000 0.828 287 P CB 0.274 32.030 31.700 0.093 0.000 0.783 288 Q N -1.996 117.861 119.800 0.094 0.000 2.553 288 Q HA 0.532 4.872 4.340 -0.000 0.000 0.293 288 Q C -0.645 175.387 176.000 0.054 0.000 1.038 288 Q CA -1.201 54.650 55.803 0.080 0.000 0.777 288 Q CB 0.882 29.645 28.738 0.043 0.000 1.487 288 Q HN -0.178 nan 8.270 nan 0.000 0.426 289 I N 1.192 121.785 120.570 0.038 0.000 2.752 289 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 289 I C 0.415 176.479 176.117 -0.089 0.000 1.188 289 I CA 0.184 61.440 61.300 -0.073 0.000 1.427 289 I CB 0.272 38.211 38.000 -0.101 0.000 1.365 289 I HN 0.415 nan 8.210 nan 0.000 0.585 290 R N 5.999 126.335 120.500 -0.275 0.000 2.215 290 R HA 0.469 4.808 4.340 -0.000 0.000 0.336 290 R C -1.599 174.529 176.300 -0.286 0.000 0.996 290 R CA -0.720 55.172 56.100 -0.346 0.000 0.847 290 R CB 0.711 30.607 30.300 -0.673 0.000 1.127 290 R HN 0.393 nan 8.270 nan 0.000 0.465 291 L N 5.657 126.830 121.223 -0.082 0.000 2.529 291 L HA 0.390 4.729 4.340 -0.000 0.000 0.260 291 L C -1.386 175.496 176.870 0.020 0.000 0.997 291 L CA -0.146 54.669 54.840 -0.042 0.000 0.885 291 L CB 0.907 42.917 42.059 -0.082 0.000 1.185 291 L HN 0.856 nan 8.230 nan 0.000 0.442 292 E N 3.188 123.405 120.200 0.029 0.000 2.398 292 E HA 0.474 4.823 4.350 -0.000 0.000 0.280 292 E C -1.446 175.175 176.600 0.034 0.000 1.122 292 E CA -1.070 55.356 56.400 0.043 0.000 0.873 292 E CB 1.365 31.096 29.700 0.051 0.000 1.294 292 E HN 0.414 nan 8.360 nan 0.000 0.435 293 R N 0.205 120.707 120.500 0.004 0.000 2.607 293 R HA 0.621 4.961 4.340 -0.000 0.000 0.261 293 R C -0.572 175.704 176.300 -0.039 0.000 1.051 293 R CA -0.692 55.378 56.100 -0.050 0.000 1.110 293 R CB 1.292 31.557 30.300 -0.058 0.000 1.158 293 R HN 0.663 nan 8.270 nan 0.000 0.543 294 E N 0.638 120.772 120.200 -0.110 0.000 2.378 294 E HA 0.050 4.400 4.350 -0.000 0.000 0.283 294 E C -1.866 174.654 176.600 -0.134 0.000 0.979 294 E CA -0.620 55.724 56.400 -0.093 0.000 0.795 294 E CB 1.814 31.468 29.700 -0.078 0.000 1.221 294 E HN 0.554 nan 8.360 nan 0.000 0.428 295 Q N 5.003 124.748 119.800 -0.093 0.000 2.241 295 Q HA 0.435 4.775 4.340 -0.000 0.000 0.254 295 Q C -0.984 174.964 176.000 -0.087 0.000 0.917 295 Q CA -0.762 54.984 55.803 -0.094 0.000 0.919 295 Q CB 1.243 29.941 28.738 -0.067 0.000 1.237 295 Q HN 0.367 nan 8.270 nan 0.000 0.434 303 T N 2.287 116.809 114.554 -0.055 0.000 2.841 303 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 303 T C -0.804 173.832 174.700 -0.106 0.000 1.000 303 T CA -0.516 61.541 62.100 -0.071 0.000 0.977 303 T CB 2.593 71.424 68.868 -0.061 0.000 0.979 303 T HN -0.088 nan 8.240 nan 0.000 0.446 304 E N 1.995 122.127 120.200 -0.114 0.000 2.283 304 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 304 E C -0.694 175.790 176.600 -0.193 0.000 1.027 304 E CA -0.425 55.890 56.400 -0.142 0.000 0.843 304 E CB 1.836 31.463 29.700 -0.122 0.000 1.062 304 E HN 0.267 nan 8.360 nan 0.000 0.401 305 V N 4.502 124.255 119.914 -0.268 0.000 2.487 305 V HA 0.376 4.495 4.120 -0.000 0.000 0.298 305 V C 0.159 176.061 176.094 -0.320 0.000 1.028 305 V CA -0.668 61.395 62.300 -0.396 0.000 0.860 305 V CB 1.374 32.765 31.823 -0.719 0.000 0.991 305 V HN 0.527 nan 8.190 nan 0.000 0.427 306 I N 4.874 125.321 120.570 -0.204 0.000 2.307 306 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 306 I C -0.075 175.991 176.117 -0.084 0.000 1.021 306 I CA -0.457 60.774 61.300 -0.116 0.000 1.224 306 I CB 0.593 38.578 38.000 -0.026 0.000 1.376 306 I HN 0.567 nan 8.210 nan 0.000 0.470 307 H N 5.455 124.521 119.070 -0.006 0.000 2.690 307 H HA 0.203 4.759 4.556 -0.000 0.000 0.314 307 H C -0.337 174.979 175.328 -0.021 0.000 1.069 307 H CA -0.039 56.032 56.048 0.038 0.000 1.436 307 H CB 1.007 30.739 29.762 -0.049 0.000 1.462 307 H HN 0.417 nan 8.280 nan 0.000 0.511 308 N N 4.661 123.501 118.700 0.233 0.000 2.716 308 N HA 0.095 4.835 4.740 -0.000 0.000 0.253 308 N C -1.555 174.176 175.510 0.370 0.000 1.170 308 N CA -0.469 52.686 53.050 0.174 0.000 0.807 308 N CB 0.179 38.751 38.487 0.142 0.000 1.183 308 N HN 0.614 nan 8.380 nan 0.000 0.524 309 Y N -1.376 119.062 120.300 0.231 0.000 2.713 309 Y HA 0.598 5.148 4.550 -0.000 0.000 0.335 309 Y C 0.323 176.268 175.900 0.075 0.000 1.222 309 Y CA -0.966 57.298 58.100 0.273 0.000 1.061 309 Y CB 0.636 39.222 38.460 0.210 0.000 1.314 309 Y HN 0.252 nan 8.280 nan 0.000 0.453 310 G N 1.681 110.814 108.800 0.554 0.000 2.545 310 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.279 310 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.279 310 G C -0.884 174.038 174.900 0.036 0.000 1.131 310 G CA 0.181 45.454 45.100 0.289 0.000 1.100 310 G HN 1.077 nan 8.290 nan 0.000 0.525 311 H N -0.168 118.865 119.070 -0.062 0.000 2.505 311 H HA 0.436 4.992 4.556 -0.000 0.000 0.289 311 H C 2.132 177.077 175.328 -0.639 0.000 1.052 311 H CA 0.969 56.801 56.048 -0.360 0.000 1.156 311 H CB 0.373 29.984 29.762 -0.250 0.000 1.507 311 H HN 1.281 nan 8.280 nan 0.000 0.548 312 G N 0.923 109.648 108.800 -0.125 0.000 2.690 312 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.334 312 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.334 312 G C 1.209 176.105 174.900 -0.007 0.000 1.250 312 G CA 0.500 45.629 45.100 0.049 0.000 0.994 312 G HN 0.636 nan 8.290 nan 0.000 0.549 313 G N -1.048 107.829 108.800 0.129 0.000 4.547 313 G HA2 0.599 4.559 3.960 -0.000 0.000 0.301 313 G HA3 0.599 4.559 3.960 -0.000 0.000 0.301 313 G C 0.026 175.016 174.900 0.150 0.000 1.240 313 G CA 0.927 45.957 45.100 -0.116 0.000 0.970 313 G HN 1.594 nan 8.290 nan 0.000 0.574 314 Y N -3.545 116.790 120.300 0.058 0.000 2.898 314 Y HA 0.384 4.934 4.550 -0.000 0.000 0.249 314 Y C 1.358 177.284 175.900 0.043 0.000 1.108 314 Y CA -0.911 57.178 58.100 -0.018 0.000 1.184 314 Y CB -0.159 38.227 38.460 -0.124 0.000 1.245 314 Y HN -0.006 nan 8.280 nan 0.000 0.611 315 G N 1.886 110.606 108.800 -0.133 0.000 2.491 315 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 315 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 315 G C 1.279 176.233 174.900 0.090 0.000 1.180 315 G CA 1.844 46.918 45.100 -0.043 0.000 0.774 315 G HN 0.398 nan 8.290 nan 0.000 0.562 316 L N 0.566 121.840 121.223 0.085 0.000 2.083 316 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 316 L C 3.154 180.177 176.870 0.255 0.000 1.083 316 L CA 1.837 56.775 54.840 0.163 0.000 0.752 316 L CB -0.703 41.401 42.059 0.074 0.000 0.899 316 L HN 0.152 nan 8.230 nan 0.000 0.433 317 T N -0.907 113.705 114.554 0.097 0.000 2.929 317 T HA -0.124 4.225 4.350 -0.000 0.000 0.271 317 T C 1.700 176.536 174.700 0.226 0.000 1.085 317 T CA 1.437 63.474 62.100 -0.105 0.000 1.125 317 T CB -0.041 68.488 68.868 -0.565 0.000 0.874 317 T HN 0.305 nan 8.240 nan 0.000 0.494 318 I N 0.167 120.929 120.570 0.320 0.000 4.327 318 I HA 0.090 4.260 4.170 -0.000 0.000 0.331 318 I C 2.269 178.587 176.117 0.336 0.000 1.348 318 I CA -0.167 61.365 61.300 0.387 0.000 1.152 318 I CB 0.190 38.486 38.000 0.494 0.000 1.151 318 I HN 0.290 nan 8.210 nan 0.000 0.410 319 H N 0.371 119.618 119.070 0.295 0.000 2.390 319 H HA -0.297 4.259 4.556 -0.000 0.000 0.298 319 H C 1.760 177.261 175.328 0.287 0.000 1.106 319 H CA 1.919 58.114 56.048 0.246 0.000 1.297 319 H CB -0.795 29.126 29.762 0.265 0.000 1.375 319 H HN 0.625 nan 8.280 nan 0.000 0.509 320 W N 2.480 123.390 121.300 -0.650 0.000 2.443 320 W HA -0.020 4.640 4.660 -0.000 0.000 0.296 320 W C 2.570 178.952 176.519 -0.228 0.000 1.202 320 W CA 1.037 58.109 57.345 -0.455 0.000 1.312 320 W CB -0.197 28.927 29.460 -0.559 0.000 1.120 320 W HN 0.368 nan 8.180 nan 0.000 0.536 321 G N 0.950 109.766 108.800 0.027 0.000 2.599 321 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 321 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 321 G C 1.427 176.005 174.900 -0.537 0.000 1.193 321 G CA 1.743 46.812 45.100 -0.052 0.000 0.778 321 G HN 0.347 nan 8.290 nan 0.000 0.589 322 C N 0.833 119.837 119.300 -0.493 0.000 2.429 322 C HA 0.168 4.628 4.460 -0.000 0.000 0.277 322 C C 3.570 178.275 174.990 -0.476 0.000 1.262 322 C CA 0.912 59.519 59.018 -0.685 0.000 1.733 322 C CB -1.102 26.516 27.740 -0.203 0.000 2.010 322 C HN 0.611 nan 8.230 nan 0.000 0.483 323 A N 0.193 122.798 122.820 -0.358 0.000 1.902 323 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 323 A C 2.117 179.393 177.584 -0.512 0.000 1.181 323 A CA 1.439 53.232 52.037 -0.406 0.000 0.623 323 A CB -0.575 18.142 19.000 -0.471 0.000 0.818 323 A HN 0.615 nan 8.150 nan 0.000 0.443 324 L N -1.001 119.855 121.223 -0.611 0.000 2.056 324 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 324 L C 2.661 179.371 176.870 -0.267 0.000 1.078 324 L CA 1.703 56.271 54.840 -0.454 0.000 0.749 324 L CB -0.429 41.398 42.059 -0.386 0.000 0.901 324 L HN 0.501 nan 8.230 nan 0.000 0.433 325 E N 0.608 120.608 120.200 -0.333 0.000 2.085 325 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 325 E C 2.109 178.613 176.600 -0.160 0.000 0.994 325 E CA 1.606 57.863 56.400 -0.238 0.000 0.801 325 E CB -0.120 29.301 29.700 -0.466 0.000 0.743 325 E HN 0.368 nan 8.360 nan 0.000 0.453 326 A N 0.979 123.675 122.820 -0.207 0.000 1.883 326 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 326 A C 2.509 180.089 177.584 -0.007 0.000 1.186 326 A CA 2.416 54.391 52.037 -0.104 0.000 0.624 326 A CB -1.272 17.654 19.000 -0.123 0.000 0.822 326 A HN 0.430 nan 8.150 nan 0.000 0.444 327 A N -0.571 122.235 122.820 -0.023 0.000 1.917 327 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 327 A C 2.154 179.904 177.584 0.276 0.000 1.182 327 A CA 2.098 54.222 52.037 0.146 0.000 0.633 327 A CB -0.476 18.558 19.000 0.055 0.000 0.819 327 A HN 0.552 nan 8.150 nan 0.000 0.448 328 K N -0.818 119.657 120.400 0.125 0.000 2.057 328 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 328 K C 1.843 178.498 176.600 0.092 0.000 1.050 328 K CA 1.316 57.681 56.287 0.130 0.000 0.935 328 K CB -0.278 32.261 32.500 0.066 0.000 0.715 328 K HN 0.502 nan 8.250 nan 0.000 0.439 329 L N -0.153 121.104 121.223 0.056 0.000 2.217 329 L HA -0.117 4.222 4.340 -0.000 0.000 0.211 329 L C 2.152 179.011 176.870 -0.020 0.000 1.107 329 L CA 0.581 55.427 54.840 0.011 0.000 0.783 329 L CB -0.301 41.761 42.059 0.006 0.000 0.919 329 L HN 0.138 nan 8.230 nan 0.000 0.442 330 F N 0.997 120.879 119.950 -0.114 0.000 2.069 330 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 330 F C 2.307 177.882 175.800 -0.375 0.000 1.113 330 F CA 1.774 59.639 58.000 -0.225 0.000 1.214 330 F CB -0.492 38.378 39.000 -0.217 0.000 0.978 330 F HN 0.020 nan 8.300 nan 0.000 0.474 331 G N 0.029 108.639 108.800 -0.316 0.000 2.450 331 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 331 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 331 G C 1.754 176.496 174.900 -0.263 0.000 1.130 331 G CA 0.699 45.584 45.100 -0.357 0.000 0.760 331 G HN 0.326 nan 8.290 nan 0.000 0.557 332 R N -0.421 119.975 120.500 -0.174 0.000 2.148 332 R HA 0.105 4.445 4.340 -0.000 0.000 0.227 332 R C 2.378 178.557 176.300 -0.202 0.000 1.103 332 R CA 0.636 56.653 56.100 -0.139 0.000 0.983 332 R CB -0.244 30.013 30.300 -0.073 0.000 0.874 332 R HN 0.407 nan 8.270 nan 0.000 0.451 333 I N 0.583 120.963 120.570 -0.316 0.000 2.617 333 I HA -0.206 3.964 4.170 -0.000 0.000 0.256 333 I C 1.774 177.678 176.117 -0.355 0.000 1.167 333 I CA 0.985 62.085 61.300 -0.334 0.000 1.469 333 I CB 0.055 37.812 38.000 -0.405 0.000 1.098 333 I HN 0.094 nan 8.210 nan 0.000 0.436 334 L N -0.454 120.500 121.223 -0.449 0.000 2.209 334 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 334 L C 2.256 178.999 176.870 -0.212 0.000 1.094 334 L CA 0.745 55.378 54.840 -0.345 0.000 0.790 334 L CB -0.655 41.162 42.059 -0.404 0.000 0.932 334 L HN 0.110 nan 8.230 nan 0.000 0.447 335 E N 1.112 121.200 120.200 -0.186 0.000 2.033 335 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 335 E C 2.072 178.612 176.600 -0.099 0.000 1.011 335 E CA 1.884 58.217 56.400 -0.111 0.000 0.815 335 E CB -0.058 29.592 29.700 -0.082 0.000 0.755 335 E HN 0.429 nan 8.360 nan 0.000 0.451 336 E N 0.389 120.524 120.200 -0.109 0.000 2.219 336 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 336 E C 0.335 176.883 176.600 -0.087 0.000 0.998 336 E CA 0.912 57.258 56.400 -0.089 0.000 0.818 336 E CB 0.084 29.729 29.700 -0.092 0.000 0.741 336 E HN 0.107 nan 8.360 nan 0.000 0.477 337 K N 0.000 120.336 120.400 -0.107 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 337 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543