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 2dvz_1_A DATA FIRST_RESID 15 DATA SEQUENCE AYPSKAIRVI VPFAPGGSTD IIARLVTQRX SQELGQPXVV ENKGGAGGAI DATA SEQUENCE GASEAARAEP DGYTLSIATV STXAVNPAcR PKDLPYDPIK DFQPVTNFAN DATA SEQUENCE TANVVAVNPK FPAKDFKGFL EELKKNPGKY SYGSSGTcGV LHLXGESFKX DATA SEQUENCE ATGTDIVHVP YKGSGPAVAD AVGGQIELIF DNLPSSXPQI QAGKLRAXAI DATA SEQUENCE AWPTRIDAIK DVPTFADAGF PVLNQPVWYG LLAPKGTPXD VVNKLRDAAV DATA SEQUENCE VALKDPKVIK ALDDQGSAPS GNTPEEFAKE IKEQYDWAQD VVKKQNIKLD 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.674 177.584 0.150 0.000 1.274 15 A CA 0.000 52.106 52.037 0.115 0.000 0.836 15 A CB 0.000 19.049 19.000 0.081 0.000 0.831 16 Y N 4.188 124.533 120.300 0.077 0.000 2.717 16 Y HA 0.391 4.940 4.550 -0.002 0.000 0.330 16 Y C -2.019 173.910 175.900 0.050 0.000 1.217 16 Y CA 0.053 58.197 58.100 0.073 0.000 1.506 16 Y CB 0.607 39.053 38.460 -0.023 0.000 1.268 16 Y HN 0.529 nan 8.280 nan 0.000 0.561 17 P HA 0.240 nan 4.420 nan 0.000 0.296 17 P C -0.704 176.543 177.300 -0.087 0.000 1.301 17 P CA -0.583 62.153 63.100 -0.608 0.000 0.862 17 P CB 1.888 33.124 31.700 -0.773 0.000 1.046 18 S N 0.862 116.608 115.700 0.076 0.000 2.540 18 S HA 0.193 4.662 4.470 -0.002 0.000 0.222 18 S C 0.465 175.033 174.600 -0.053 0.000 1.008 18 S CA -0.153 58.051 58.200 0.008 0.000 0.939 18 S CB -0.255 62.960 63.200 0.025 0.000 0.865 18 S HN 0.591 nan 8.310 nan 0.000 0.499 19 K N -0.044 120.312 120.400 -0.073 0.000 2.466 19 K HA 0.794 5.113 4.320 -0.002 0.000 0.277 19 K C -0.772 175.827 176.600 -0.001 0.000 1.039 19 K CA -0.882 55.337 56.287 -0.113 0.000 0.904 19 K CB 0.904 33.242 32.500 -0.271 0.000 1.506 19 K HN 0.033 nan 8.250 nan 0.000 0.441 20 A N 1.068 123.886 122.820 -0.003 0.000 2.561 20 A HA 0.256 4.574 4.320 -0.002 0.000 0.234 20 A C -0.174 177.508 177.584 0.163 0.000 1.055 20 A CA 0.037 52.108 52.037 0.057 0.000 0.756 20 A CB -0.633 18.385 19.000 0.030 0.000 0.986 20 A HN 0.521 nan 8.150 nan 0.000 0.505 21 I N 2.295 122.966 120.570 0.169 0.000 2.354 21 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 21 I C 0.502 176.707 176.117 0.147 0.000 0.989 21 I CA -0.219 61.209 61.300 0.215 0.000 1.188 21 I CB 1.562 39.659 38.000 0.163 0.000 1.342 21 I HN 0.658 nan 8.210 nan 0.000 0.457 22 R N 4.768 125.359 120.500 0.152 0.000 2.390 22 R HA 0.577 4.916 4.340 -0.002 0.000 0.291 22 R C -1.075 175.292 176.300 0.113 0.000 1.070 22 R CA -0.538 55.631 56.100 0.114 0.000 1.014 22 R CB 1.276 31.640 30.300 0.105 0.000 1.007 22 R HN 0.344 nan 8.270 nan 0.000 0.466 23 V N 5.545 125.519 119.914 0.099 0.000 2.407 23 V HA 0.321 4.440 4.120 -0.002 0.000 0.291 23 V C -0.013 176.134 176.094 0.088 0.000 1.018 23 V CA -0.658 61.704 62.300 0.102 0.000 0.842 23 V CB 1.522 33.417 31.823 0.120 0.000 0.996 23 V HN 0.643 nan 8.190 nan 0.000 0.426 24 I N 4.999 125.615 120.570 0.077 0.000 2.325 24 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 24 I C -0.196 175.960 176.117 0.065 0.000 1.019 24 I CA -0.435 60.902 61.300 0.061 0.000 1.302 24 I CB 1.569 39.596 38.000 0.044 0.000 1.401 24 I HN 0.277 nan 8.210 nan 0.000 0.485 25 V N 9.552 129.513 119.914 0.078 0.000 2.333 25 V HA 0.207 4.325 4.120 -0.002 0.000 0.274 25 V C -1.453 174.685 176.094 0.074 0.000 1.028 25 V CA -1.195 61.174 62.300 0.114 0.000 0.851 25 V CB 1.283 33.190 31.823 0.140 0.000 1.000 25 V HN 0.631 nan 8.190 nan 0.000 0.456 26 P HA 0.128 nan 4.420 nan 0.000 0.259 26 P C -0.501 176.488 177.300 -0.519 0.000 1.480 26 P CA 0.369 63.343 63.100 -0.210 0.000 0.842 26 P CB -0.181 31.360 31.700 -0.265 0.000 1.513 27 F N -0.157 119.843 119.950 0.083 0.000 2.643 27 F HA 0.562 5.088 4.527 -0.002 0.000 0.314 27 F C 0.465 176.307 175.800 0.070 0.000 1.096 27 F CA -1.333 56.719 58.000 0.087 0.000 0.953 27 F CB 0.921 39.983 39.000 0.105 0.000 1.345 27 F HN -0.218 nan 8.300 nan 0.000 0.468 28 A N 1.728 124.725 122.820 0.294 0.000 2.492 28 A HA 0.458 4.776 4.320 -0.002 0.000 0.236 28 A C -2.511 175.159 177.584 0.143 0.000 1.078 28 A CA -0.993 51.149 52.037 0.175 0.000 0.773 28 A CB -0.745 18.351 19.000 0.160 0.000 1.023 28 A HN 0.410 nan 8.150 nan 0.000 0.504 29 P HA 0.277 nan 4.420 nan 0.000 0.266 29 P C 0.858 178.185 177.300 0.045 0.000 1.195 29 P CA 1.809 64.947 63.100 0.064 0.000 0.768 29 P CB 0.525 32.253 31.700 0.047 0.000 0.838 30 G N 1.250 110.065 108.800 0.024 0.000 2.141 30 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.242 30 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.242 30 G C 0.548 175.437 174.900 -0.018 0.000 0.982 30 G CA -0.223 44.875 45.100 -0.003 0.000 0.662 30 G HN 0.885 nan 8.290 nan 0.000 0.527 31 G N -0.665 108.129 108.800 -0.009 0.000 2.537 31 G HA2 0.575 4.534 3.960 -0.002 0.000 0.297 31 G HA3 0.575 4.534 3.960 -0.002 0.000 0.297 31 G C 1.157 175.999 174.900 -0.098 0.000 1.310 31 G CA 0.865 45.935 45.100 -0.051 0.000 1.027 31 G HN 0.564 nan 8.290 nan 0.000 0.505 32 S N -0.755 114.852 115.700 -0.154 0.000 2.383 32 S HA -0.118 4.351 4.470 -0.002 0.000 0.227 32 S C 2.629 176.950 174.600 -0.466 0.000 1.026 32 S CA 1.808 59.840 58.200 -0.280 0.000 0.981 32 S CB -0.397 62.645 63.200 -0.263 0.000 0.818 32 S HN 0.669 nan 8.310 nan 0.000 0.472 33 T N 2.007 116.354 114.554 -0.344 0.000 2.607 33 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 33 T C 1.587 176.262 174.700 -0.042 0.000 1.049 33 T CA 1.793 63.800 62.100 -0.155 0.000 1.162 33 T CB -0.737 68.295 68.868 0.272 0.000 0.863 33 T HN 0.410 nan 8.240 nan 0.000 0.424 34 D N 0.818 121.228 120.400 0.017 0.000 2.116 34 D HA -0.086 4.553 4.640 -0.002 0.000 0.193 34 D C 1.984 178.272 176.300 -0.020 0.000 0.998 34 D CA 0.969 54.986 54.000 0.028 0.000 0.836 34 D CB -0.392 40.434 40.800 0.044 0.000 0.951 34 D HN 0.403 nan 8.370 nan 0.000 0.449 35 I N -0.085 120.441 120.570 -0.072 0.000 2.127 35 I HA -0.257 3.912 4.170 -0.002 0.000 0.241 35 I C 2.362 178.429 176.117 -0.083 0.000 1.075 35 I CA 0.937 62.188 61.300 -0.082 0.000 1.334 35 I CB -0.228 37.709 38.000 -0.106 0.000 1.040 35 I HN 0.106 nan 8.210 nan 0.000 0.405 36 I N 0.411 120.903 120.570 -0.130 0.000 2.252 36 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 36 I C 2.779 178.909 176.117 0.023 0.000 1.102 36 I CA 1.185 62.439 61.300 -0.078 0.000 1.385 36 I CB -0.501 37.421 38.000 -0.129 0.000 1.064 36 I HN 0.177 nan 8.210 nan 0.000 0.414 37 A N 1.191 124.063 122.820 0.085 0.000 1.884 37 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 37 A C 2.408 180.038 177.584 0.077 0.000 1.197 37 A CA 2.040 54.179 52.037 0.170 0.000 0.637 37 A CB -0.703 18.390 19.000 0.155 0.000 0.827 37 A HN 0.360 nan 8.150 nan 0.000 0.450 38 R N -1.340 119.177 120.500 0.028 0.000 2.090 38 R HA -0.020 4.319 4.340 -0.002 0.000 0.228 38 R C 2.195 178.478 176.300 -0.029 0.000 1.110 38 R CA 1.209 57.313 56.100 0.006 0.000 0.973 38 R CB -0.593 29.708 30.300 0.002 0.000 0.869 38 R HN 0.515 nan 8.270 nan 0.000 0.440 39 L N 0.888 122.080 121.223 -0.051 0.000 1.994 39 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 39 L C 2.077 178.870 176.870 -0.127 0.000 1.071 39 L CA 1.708 56.500 54.840 -0.079 0.000 0.745 39 L CB -0.316 41.693 42.059 -0.083 0.000 0.892 39 L HN -0.110 nan 8.230 nan 0.000 0.431 40 V N -0.414 119.377 119.914 -0.205 0.000 2.379 40 V HA -0.226 3.892 4.120 -0.002 0.000 0.245 40 V C 2.701 178.626 176.094 -0.282 0.000 1.044 40 V CA 1.936 64.005 62.300 -0.385 0.000 1.036 40 V CB -1.438 29.830 31.823 -0.924 0.000 0.664 40 V HN 0.757 nan 8.190 nan 0.000 0.453 41 T N -2.586 111.882 114.554 -0.144 0.000 2.867 41 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 41 T C 1.886 176.568 174.700 -0.029 0.000 1.057 41 T CA 1.093 63.174 62.100 -0.031 0.000 1.136 41 T CB -0.325 68.584 68.868 0.069 0.000 0.874 41 T HN 0.324 nan 8.240 nan 0.000 0.466 42 Q N 0.845 120.622 119.800 -0.038 0.000 2.077 42 Q HA -0.010 4.329 4.340 -0.002 0.000 0.206 42 Q C 1.698 177.674 176.000 -0.040 0.000 0.989 42 Q CA 1.443 57.227 55.803 -0.031 0.000 0.853 42 Q CB -0.335 28.382 28.738 -0.034 0.000 0.907 42 Q HN 0.515 nan 8.270 nan 0.000 0.418 46 Q N 0.859 120.650 119.800 -0.014 0.000 2.112 46 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 46 Q C 1.710 177.702 176.000 -0.012 0.000 0.987 46 Q CA 2.416 58.211 55.803 -0.014 0.000 0.858 46 Q CB -0.267 28.459 28.738 -0.018 0.000 0.905 46 Q HN 0.592 nan 8.270 nan 0.000 0.420 47 E N 0.288 120.480 120.200 -0.013 0.000 2.072 47 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 47 E C 1.883 178.480 176.600 -0.004 0.000 0.982 47 E CA 1.140 57.535 56.400 -0.008 0.000 0.803 47 E CB -0.250 29.446 29.700 -0.007 0.000 0.755 47 E HN 0.496 nan 8.360 nan 0.000 0.453 48 L N -0.840 120.380 121.223 -0.005 0.000 2.313 48 L HA 0.147 4.486 4.340 -0.002 0.000 0.214 48 L C 1.549 178.404 176.870 -0.025 0.000 1.119 48 L CA 0.546 55.378 54.840 -0.013 0.000 0.809 48 L CB -0.289 41.760 42.059 -0.018 0.000 0.933 48 L HN 0.472 nan 8.230 nan 0.000 0.449 49 G N -0.239 108.551 108.800 -0.018 0.000 2.160 49 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.251 49 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.251 49 G C 0.067 174.954 174.900 -0.021 0.000 1.008 49 G CA 0.028 45.118 45.100 -0.017 0.000 0.724 49 G HN 0.343 nan 8.290 nan 0.000 0.514 50 Q N -0.398 119.388 119.800 -0.023 0.000 2.359 50 Q HA 0.478 4.816 4.340 -0.002 0.000 0.274 50 Q C -2.285 173.715 176.000 -0.001 0.000 1.074 50 Q CA -1.621 54.172 55.803 -0.016 0.000 0.810 50 Q CB 2.723 31.445 28.738 -0.025 0.000 1.342 50 Q HN 0.264 nan 8.270 nan 0.000 0.427 54 V N 3.948 123.897 119.914 0.058 0.000 2.555 54 V HA 0.322 4.441 4.120 -0.002 0.000 0.286 54 V C 0.342 176.470 176.094 0.057 0.000 1.044 54 V CA 0.112 62.451 62.300 0.065 0.000 1.026 54 V CB 1.348 33.209 31.823 0.063 0.000 0.981 54 V HN 0.905 nan 8.190 nan 0.000 0.480 55 E N 3.524 123.761 120.200 0.061 0.000 2.191 55 E HA 0.361 4.710 4.350 -0.002 0.000 0.263 55 E C -0.938 175.696 176.600 0.056 0.000 0.881 55 E CA -0.580 55.852 56.400 0.053 0.000 0.757 55 E CB 1.339 31.070 29.700 0.051 0.000 1.147 55 E HN 0.709 nan 8.360 nan 0.000 0.414 56 N N 2.886 121.619 118.700 0.054 0.000 2.419 56 N HA 0.164 4.903 4.740 -0.002 0.000 0.264 56 N C -0.894 174.642 175.510 0.044 0.000 1.031 56 N CA -0.371 52.715 53.050 0.061 0.000 0.951 56 N CB 0.760 39.289 38.487 0.070 0.000 1.101 56 N HN 0.096 nan 8.380 nan 0.000 0.488 57 K N 1.698 122.115 120.400 0.027 0.000 2.762 57 K HA 0.308 4.627 4.320 -0.002 0.000 0.180 57 K C 0.079 176.657 176.600 -0.035 0.000 1.067 57 K CA -0.435 55.853 56.287 0.003 0.000 0.973 57 K CB 1.117 33.615 32.500 -0.003 0.000 1.290 57 K HN 0.638 nan 8.250 nan 0.000 0.604 58 G N -0.310 108.486 108.800 -0.008 0.000 2.580 58 G HA2 0.630 4.589 3.960 -0.002 0.000 0.278 58 G HA3 0.630 4.589 3.960 -0.002 0.000 0.278 58 G C -0.025 174.856 174.900 -0.031 0.000 1.212 58 G CA -0.094 44.984 45.100 -0.036 0.000 0.939 58 G HN 0.500 nan 8.290 nan 0.000 0.513 59 G N -2.497 106.285 108.800 -0.031 0.000 2.764 59 G HA2 0.485 4.444 3.960 -0.002 0.000 0.678 59 G HA3 0.485 4.444 3.960 -0.002 0.000 0.678 59 G C 0.330 175.222 174.900 -0.014 0.000 1.341 59 G CA 0.626 45.726 45.100 -0.000 0.000 0.836 59 G HN 2.412 nan 8.290 nan 0.000 0.632 60 A N 0.173 123.011 122.820 0.030 0.000 2.687 60 A HA 0.401 4.720 4.320 -0.002 0.000 0.299 60 A C 2.585 180.209 177.584 0.067 0.000 1.497 60 A CA 1.902 53.968 52.037 0.049 0.000 0.751 60 A CB -1.420 17.606 19.000 0.043 0.000 1.048 60 A HN 3.201 nan 8.150 nan 0.000 0.464 61 G N -2.005 106.863 108.800 0.113 0.000 2.179 61 G HA2 0.231 4.190 3.960 -0.002 0.000 0.257 61 G HA3 0.231 4.190 3.960 -0.002 0.000 0.257 61 G C 1.234 176.152 174.900 0.030 0.000 1.010 61 G CA 0.991 46.219 45.100 0.214 0.000 0.736 61 G HN 3.015 nan 8.290 nan 0.000 0.513 62 G N -1.606 106.971 108.800 -0.371 0.000 2.217 62 G HA2 0.083 4.041 3.960 -0.002 0.000 0.246 62 G HA3 0.083 4.041 3.960 -0.002 0.000 0.246 62 G C 1.720 176.532 174.900 -0.147 0.000 0.990 62 G CA 1.268 46.041 45.100 -0.546 0.000 0.627 62 G HN 2.032 nan 8.290 nan 0.000 0.522 63 A N 0.592 123.428 122.820 0.026 0.000 1.908 63 A HA 0.112 4.430 4.320 -0.002 0.000 0.218 63 A C 2.338 179.986 177.584 0.107 0.000 1.181 63 A CA 2.173 54.318 52.037 0.180 0.000 0.627 63 A CB -0.338 18.763 19.000 0.168 0.000 0.818 63 A HN 0.613 nan 8.150 nan 0.000 0.445 64 I N -0.038 120.546 120.570 0.022 0.000 2.127 64 I HA -0.192 3.977 4.170 -0.002 0.000 0.241 64 I C 2.676 178.790 176.117 -0.006 0.000 1.075 64 I CA 1.571 62.881 61.300 0.016 0.000 1.334 64 I CB -1.954 36.044 38.000 -0.002 0.000 1.040 64 I HN 0.335 nan 8.210 nan 0.000 0.405 65 G N -0.037 108.726 108.800 -0.061 0.000 2.403 65 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.216 65 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.216 65 G C 1.795 176.646 174.900 -0.081 0.000 1.154 65 G CA 0.765 45.825 45.100 -0.067 0.000 0.784 65 G HN 0.491 nan 8.290 nan 0.000 0.538 66 A N 0.687 123.414 122.820 -0.154 0.000 2.015 66 A HA 0.098 4.417 4.320 -0.002 0.000 0.219 66 A C 2.637 180.083 177.584 -0.230 0.000 1.163 66 A CA 2.083 53.933 52.037 -0.313 0.000 0.646 66 A CB -0.342 18.255 19.000 -0.671 0.000 0.806 66 A HN 0.290 nan 8.150 nan 0.000 0.448 67 S N -0.817 114.847 115.700 -0.060 0.000 2.377 67 S HA -0.107 4.362 4.470 -0.002 0.000 0.223 67 S C 1.910 176.550 174.600 0.068 0.000 1.030 67 S CA 1.135 59.398 58.200 0.105 0.000 0.970 67 S CB -0.169 63.151 63.200 0.201 0.000 0.830 67 S HN 0.765 nan 8.310 nan 0.000 0.473 68 E N 1.531 121.758 120.200 0.045 0.000 2.051 68 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 68 E C 2.100 178.735 176.600 0.059 0.000 0.991 68 E CA 1.082 57.508 56.400 0.044 0.000 0.799 68 E CB -0.264 29.456 29.700 0.033 0.000 0.748 68 E HN 0.460 nan 8.360 nan 0.000 0.449 69 A N 0.972 123.841 122.820 0.080 0.000 1.972 69 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 69 A C 2.348 180.049 177.584 0.195 0.000 1.169 69 A CA 1.736 53.863 52.037 0.150 0.000 0.635 69 A CB -0.696 18.398 19.000 0.157 0.000 0.810 69 A HN 0.421 nan 8.150 nan 0.000 0.446 70 A N -0.510 122.390 122.820 0.134 0.000 2.015 70 A HA -0.073 4.245 4.320 -0.002 0.000 0.219 70 A C 2.145 179.658 177.584 -0.117 0.000 1.163 70 A CA 1.234 53.162 52.037 -0.181 0.000 0.646 70 A CB -0.323 18.533 19.000 -0.240 0.000 0.806 70 A HN 0.533 nan 8.150 nan 0.000 0.448 71 R N -0.441 120.047 120.500 -0.021 0.000 2.297 71 R HA 0.283 4.622 4.340 -0.002 0.000 0.197 71 R C 0.868 177.171 176.300 0.004 0.000 0.943 71 R CA 0.283 56.377 56.100 -0.010 0.000 1.038 71 R CB -0.153 30.155 30.300 0.013 0.000 0.957 71 R HN 0.460 nan 8.270 nan 0.000 0.484 72 A N 1.902 124.735 122.820 0.021 0.000 2.406 72 A HA 0.038 4.357 4.320 -0.002 0.000 0.243 72 A C 0.111 177.713 177.584 0.031 0.000 1.082 72 A CA -0.264 51.798 52.037 0.041 0.000 0.786 72 A CB 0.332 19.373 19.000 0.069 0.000 1.029 72 A HN 0.088 nan 8.150 nan 0.000 0.495 73 E N 1.682 121.910 120.200 0.046 0.000 2.392 73 E HA 0.153 4.502 4.350 -0.002 0.000 0.264 73 E C -2.126 174.501 176.600 0.045 0.000 1.024 73 E CA -1.531 54.895 56.400 0.043 0.000 0.903 73 E CB 0.106 29.843 29.700 0.062 0.000 0.963 73 E HN 0.369 nan 8.360 nan 0.000 0.432 74 P HA 0.042 nan 4.420 nan 0.000 0.220 74 P C -0.291 177.012 177.300 0.005 0.000 1.778 74 P CA 0.004 63.107 63.100 0.005 0.000 0.912 74 P CB -0.231 31.459 31.700 -0.017 0.000 1.861 75 D N -1.202 119.228 120.400 0.050 0.000 2.360 75 D HA 0.099 4.738 4.640 -0.002 0.000 0.210 75 D C 1.493 177.749 176.300 -0.073 0.000 1.047 75 D CA 0.329 54.373 54.000 0.073 0.000 0.854 75 D CB -0.498 40.449 40.800 0.245 0.000 0.936 75 D HN 0.263 nan 8.370 nan 0.000 0.514 76 G N -0.085 108.646 108.800 -0.115 0.000 2.175 76 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.244 76 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.244 76 G C 0.396 175.230 174.900 -0.111 0.000 0.982 76 G CA 0.319 45.275 45.100 -0.240 0.000 0.641 76 G HN 0.371 nan 8.290 nan 0.000 0.527 77 Y N 1.261 121.692 120.300 0.219 0.000 2.458 77 Y HA 0.413 4.962 4.550 -0.002 0.000 0.256 77 Y C 1.215 177.185 175.900 0.117 0.000 1.159 77 Y CA 0.860 59.067 58.100 0.178 0.000 1.261 77 Y CB 0.872 39.414 38.460 0.136 0.000 1.119 77 Y HN 0.175 nan 8.280 nan 0.000 0.524 78 T N 2.106 116.779 114.554 0.199 0.000 2.906 78 T HA 0.575 4.924 4.350 -0.002 0.000 0.302 78 T C -0.476 174.296 174.700 0.120 0.000 1.002 78 T CA -0.463 61.725 62.100 0.147 0.000 0.988 78 T CB 0.817 69.760 68.868 0.126 0.000 0.972 78 T HN -0.081 nan 8.240 nan 0.000 0.447 79 L N 1.907 123.199 121.223 0.114 0.000 2.256 79 L HA 0.915 5.254 4.340 -0.002 0.000 0.261 79 L C 0.232 177.151 176.870 0.082 0.000 1.022 79 L CA -1.061 53.838 54.840 0.099 0.000 0.828 79 L CB 2.036 44.154 42.059 0.099 0.000 1.374 79 L HN 0.723 nan 8.230 nan 0.000 0.436 80 S N -0.552 115.176 115.700 0.047 0.000 2.596 80 S HA 0.643 5.111 4.470 -0.002 0.000 0.270 80 S C -1.236 173.351 174.600 -0.022 0.000 1.155 80 S CA -0.847 57.358 58.200 0.007 0.000 0.827 80 S CB 1.812 64.985 63.200 -0.046 0.000 1.130 80 S HN 0.299 nan 8.310 nan 0.000 0.467 81 I N 2.071 122.648 120.570 0.012 0.000 2.304 81 I HA 0.497 4.666 4.170 -0.002 0.000 0.291 81 I C 0.882 177.042 176.117 0.072 0.000 1.018 81 I CA -0.531 60.801 61.300 0.054 0.000 1.260 81 I CB 0.442 38.547 38.000 0.175 0.000 1.390 81 I HN 0.961 nan 8.210 nan 0.000 0.475 82 A N 5.847 128.716 122.820 0.081 0.000 2.425 82 A HA 0.613 4.932 4.320 -0.002 0.000 0.249 82 A C 0.528 178.342 177.584 0.382 0.000 1.084 82 A CA -0.049 52.098 52.037 0.183 0.000 0.781 82 A CB 0.179 19.328 19.000 0.248 0.000 1.019 82 A HN 0.834 nan 8.150 nan 0.000 0.490 83 T N -1.546 113.220 114.554 0.353 0.000 2.864 83 T HA 0.444 4.793 4.350 -0.002 0.000 0.299 83 T C 0.597 175.326 174.700 0.049 0.000 1.166 83 T CA -0.156 62.058 62.100 0.189 0.000 1.007 83 T CB 0.957 70.009 68.868 0.307 0.000 1.219 83 T HN 0.435 nan 8.240 nan 0.000 0.506 84 V N 1.435 121.139 119.914 -0.351 0.000 2.626 84 V HA -0.118 4.001 4.120 -0.002 0.000 0.252 84 V C 2.818 178.899 176.094 -0.021 0.000 1.067 84 V CA 2.172 64.240 62.300 -0.387 0.000 1.081 84 V CB -1.075 30.387 31.823 -0.601 0.000 0.686 84 V HN 0.998 nan 8.190 nan 0.000 0.468 85 S N 0.146 115.903 115.700 0.094 0.000 2.356 85 S HA -0.123 4.346 4.470 -0.002 0.000 0.223 85 S C 1.336 176.077 174.600 0.235 0.000 1.032 85 S CA 1.617 59.949 58.200 0.220 0.000 1.005 85 S CB -0.321 63.144 63.200 0.441 0.000 0.867 85 S HN 0.852 nan 8.310 nan 0.000 0.449 89 V N 1.665 121.608 119.914 0.049 0.000 2.446 89 V HA -0.105 4.014 4.120 -0.002 0.000 0.244 89 V C 2.248 178.334 176.094 -0.014 0.000 1.039 89 V CA 1.929 64.219 62.300 -0.016 0.000 1.045 89 V CB -0.843 30.994 31.823 0.023 0.000 0.681 89 V HN 0.591 nan 8.190 nan 0.000 0.459 90 N N 0.455 119.192 118.700 0.062 0.000 2.061 90 N HA -0.137 4.601 4.740 -0.002 0.000 0.193 90 N C -0.337 175.152 175.510 -0.035 0.000 1.030 90 N CA 2.082 55.163 53.050 0.051 0.000 0.856 90 N CB -1.206 37.364 38.487 0.138 0.000 1.023 90 N HN 0.319 nan 8.380 nan 0.000 0.424 91 P HA -0.138 nan 4.420 nan 0.000 0.216 91 P C 0.944 178.155 177.300 -0.148 0.000 1.157 91 P CA 1.914 64.959 63.100 -0.093 0.000 0.880 91 P CB -0.140 31.571 31.700 0.019 0.000 0.791 92 A N -1.835 120.864 122.820 -0.202 0.000 1.970 92 A HA -0.161 4.157 4.320 -0.002 0.000 0.216 92 A C 2.403 179.897 177.584 -0.151 0.000 1.170 92 A CA 1.451 53.353 52.037 -0.225 0.000 0.645 92 A CB -1.675 17.148 19.000 -0.295 0.000 0.816 92 A HN 0.302 nan 8.150 nan 0.000 0.447 93 c N -0.731 117.803 118.600 -0.109 0.000 2.467 93 c HA 0.206 4.775 4.570 -0.002 0.000 0.279 93 c C 1.506 175.566 174.090 -0.050 0.000 1.347 93 c CA 0.430 56.717 56.329 -0.069 0.000 1.748 93 c CB -0.909 41.586 42.510 -0.024 0.000 1.977 93 c HN 0.502 nan 8.230 nan 0.000 0.501 94 R N 0.163 120.630 120.500 -0.055 0.000 2.738 94 R HA 0.205 4.544 4.340 -0.002 0.000 0.280 94 R C -2.057 174.205 176.300 -0.062 0.000 1.456 94 R CA -1.032 55.040 56.100 -0.047 0.000 1.612 94 R CB 0.705 30.984 30.300 -0.035 0.000 1.286 94 R HN 0.409 nan 8.270 nan 0.000 0.660 95 P HA -0.110 nan 4.420 nan 0.000 0.230 95 P C 0.341 177.618 177.300 -0.039 0.000 1.158 95 P CA 0.997 64.064 63.100 -0.056 0.000 0.769 95 P CB 0.517 32.183 31.700 -0.058 0.000 0.807 96 K N -0.177 120.201 120.400 -0.036 0.000 2.436 96 K HA 0.072 4.391 4.320 -0.002 0.000 0.198 96 K C 0.858 177.443 176.600 -0.026 0.000 1.174 96 K CA 1.002 57.274 56.287 -0.026 0.000 0.951 96 K CB 0.042 32.529 32.500 -0.020 0.000 1.040 96 K HN 0.311 nan 8.250 nan 0.000 0.536 97 D N -0.679 119.703 120.400 -0.030 0.000 2.540 97 D HA 0.069 4.708 4.640 -0.002 0.000 0.229 97 D C -0.026 176.255 176.300 -0.032 0.000 1.250 97 D CA -0.450 53.536 54.000 -0.023 0.000 0.817 97 D CB 0.011 40.803 40.800 -0.012 0.000 1.060 97 D HN -0.172 nan 8.370 nan 0.000 0.508 98 L N 1.572 122.753 121.223 -0.069 0.000 2.410 98 L HA 0.308 4.647 4.340 -0.002 0.000 0.273 98 L C -1.721 175.088 176.870 -0.102 0.000 1.144 98 L CA -1.436 53.331 54.840 -0.122 0.000 0.863 98 L CB 0.787 42.690 42.059 -0.259 0.000 1.140 98 L HN -0.120 nan 8.230 nan 0.000 0.463 99 P HA 0.068 nan 4.420 nan 0.000 0.253 99 P C -1.724 175.672 177.300 0.160 0.000 1.281 99 P CA 0.452 63.595 63.100 0.072 0.000 0.792 99 P CB -0.368 31.405 31.700 0.122 0.000 1.193 100 Y N -3.633 116.701 120.300 0.058 0.000 2.571 100 Y HA 0.666 5.215 4.550 -0.001 0.000 0.341 100 Y C -1.407 174.543 175.900 0.083 0.000 1.076 100 Y CA -1.859 56.275 58.100 0.057 0.000 1.029 100 Y CB 0.823 39.358 38.460 0.124 0.000 1.308 100 Y HN -0.350 nan 8.280 nan 0.000 0.461 101 D N 4.424 124.924 120.400 0.167 0.000 2.349 101 D HA 0.310 4.949 4.640 -0.002 0.000 0.232 101 D C -1.871 174.627 176.300 0.330 0.000 1.071 101 D CA -2.596 51.479 54.000 0.125 0.000 0.832 101 D CB 2.175 42.998 40.800 0.038 0.000 1.086 101 D HN 0.434 nan 8.370 nan 0.000 0.504 102 P HA -0.118 nan 4.420 nan 0.000 0.218 102 P C 1.599 179.112 177.300 0.355 0.000 1.148 102 P CA 0.930 64.372 63.100 0.571 0.000 0.822 102 P CB 0.707 32.680 31.700 0.455 0.000 0.784 103 I N -0.839 119.797 120.570 0.109 0.000 2.429 103 I HA -0.045 4.124 4.170 -0.002 0.000 0.247 103 I C 2.237 178.355 176.117 0.001 0.000 1.099 103 I CA 0.911 62.206 61.300 -0.007 0.000 1.422 103 I CB -0.335 37.561 38.000 -0.173 0.000 1.112 103 I HN -0.216 nan 8.210 nan 0.000 0.430 104 K N 0.410 120.799 120.400 -0.018 0.000 2.296 104 K HA -0.026 4.293 4.320 -0.002 0.000 0.200 104 K C 0.703 177.249 176.600 -0.089 0.000 1.048 104 K CA 0.935 57.194 56.287 -0.046 0.000 0.966 104 K CB -0.222 32.249 32.500 -0.047 0.000 0.754 104 K HN 0.268 nan 8.250 nan 0.000 0.466 105 D N -0.632 119.681 120.400 -0.146 0.000 2.369 105 D HA 0.102 4.741 4.640 -0.002 0.000 0.211 105 D C -0.427 175.414 176.300 -0.764 0.000 1.077 105 D CA 0.159 53.900 54.000 -0.432 0.000 0.842 105 D CB 0.210 40.684 40.800 -0.544 0.000 0.947 105 D HN -0.016 nan 8.370 nan 0.000 0.509 106 F N 0.617 120.560 119.950 -0.012 0.000 2.540 106 F HA 0.328 4.853 4.527 -0.002 0.000 0.317 106 F C 0.311 176.083 175.800 -0.047 0.000 1.104 106 F CA -1.351 56.630 58.000 -0.032 0.000 0.913 106 F CB 1.679 40.654 39.000 -0.041 0.000 1.170 106 F HN -0.429 nan 8.300 nan 0.000 0.450 107 Q N 4.888 124.769 119.800 0.135 0.000 2.322 107 Q HA 0.426 4.765 4.340 -0.002 0.000 0.256 107 Q C -2.773 173.274 176.000 0.078 0.000 0.960 107 Q CA -2.198 53.644 55.803 0.065 0.000 0.934 107 Q CB 1.270 30.020 28.738 0.021 0.000 1.200 107 Q HN 0.154 nan 8.270 nan 0.000 0.435 108 P HA -0.011 nan 4.420 nan 0.000 0.271 108 P C -0.384 176.976 177.300 0.100 0.000 1.216 108 P CA -0.148 62.991 63.100 0.066 0.000 0.776 108 P CB 1.232 32.923 31.700 -0.015 0.000 0.881 109 V N 1.074 121.065 119.914 0.127 0.000 2.599 109 V HA 0.201 4.320 4.120 -0.002 0.000 0.237 109 V C 0.860 176.975 176.094 0.035 0.000 1.081 109 V CA 1.261 63.596 62.300 0.058 0.000 1.107 109 V CB 0.093 31.934 31.823 0.030 0.000 0.808 109 V HN 0.659 nan 8.190 nan 0.000 0.486 110 T N -0.131 114.382 114.554 -0.068 0.000 3.003 110 T HA 0.197 4.546 4.350 -0.002 0.000 0.354 110 T C -1.816 172.318 174.700 -0.945 0.000 1.651 110 T CA -0.605 61.322 62.100 -0.289 0.000 1.103 110 T CB 1.277 70.092 68.868 -0.088 0.000 1.450 110 T HN 0.206 nan 8.240 nan 0.000 0.484 111 N N 4.043 122.023 118.700 -1.201 0.000 2.405 111 N HA 0.214 4.953 4.740 -0.002 0.000 0.260 111 N C 0.940 176.242 175.510 -0.347 0.000 1.152 111 N CA -0.444 51.862 53.050 -1.240 0.000 0.948 111 N CB -0.026 37.854 38.487 -1.012 0.000 1.111 111 N HN 0.430 nan 8.380 nan 0.000 0.485 112 F N 2.092 121.861 119.950 -0.302 0.000 2.075 112 F HA 0.130 4.656 4.527 -0.002 0.000 0.297 112 F C 1.355 177.145 175.800 -0.017 0.000 1.113 112 F CA 0.703 58.645 58.000 -0.096 0.000 1.218 112 F CB -0.910 38.089 39.000 -0.002 0.000 0.984 112 F HN 0.539 nan 8.300 nan 0.000 0.472 113 A N -0.747 122.249 122.820 0.293 0.000 2.589 113 A HA 0.457 4.776 4.320 -0.002 0.000 0.296 113 A C -0.777 177.018 177.584 0.352 0.000 1.062 113 A CA -0.857 51.348 52.037 0.281 0.000 0.686 113 A CB 0.865 20.032 19.000 0.279 0.000 1.282 113 A HN 0.059 nan 8.150 nan 0.000 0.404 114 N N 1.003 119.912 118.700 0.349 0.000 2.518 114 N HA 0.552 5.291 4.740 -0.002 0.000 0.283 114 N C -0.797 175.043 175.510 0.550 0.000 1.119 114 N CA 0.443 53.762 53.050 0.449 0.000 0.983 114 N CB 1.499 40.200 38.487 0.357 0.000 1.139 114 N HN 0.611 nan 8.380 nan 0.000 0.465 115 T N 0.368 115.232 114.554 0.517 0.000 2.916 115 T HA 0.492 4.841 4.350 -0.002 0.000 0.298 115 T C -0.245 174.609 174.700 0.257 0.000 1.031 115 T CA -0.646 61.637 62.100 0.305 0.000 0.993 115 T CB 1.818 70.923 68.868 0.396 0.000 1.045 115 T HN 0.531 nan 8.240 nan 0.000 0.454 116 A N 3.356 126.095 122.820 -0.135 0.000 2.388 116 A HA 0.530 4.848 4.320 -0.002 0.000 0.257 116 A C 0.292 177.908 177.584 0.053 0.000 1.095 116 A CA -0.429 51.599 52.037 -0.015 0.000 0.791 116 A CB -0.002 18.749 19.000 -0.415 0.000 1.029 116 A HN 0.899 nan 8.150 nan 0.000 0.489 117 N N -0.676 118.111 118.700 0.144 0.000 2.482 117 N HA 0.590 5.329 4.740 -0.002 0.000 0.279 117 N C -1.296 174.317 175.510 0.172 0.000 1.182 117 N CA -0.548 52.589 53.050 0.145 0.000 0.969 117 N CB 1.829 40.415 38.487 0.166 0.000 1.201 117 N HN 0.443 nan 8.380 nan 0.000 0.523 118 V N 1.189 121.190 119.914 0.145 0.000 2.851 118 V HA 0.346 4.464 4.120 -0.002 0.000 0.307 118 V C -1.364 174.731 176.094 0.002 0.000 1.129 118 V CA -0.640 61.697 62.300 0.062 0.000 0.932 118 V CB 2.022 33.813 31.823 -0.053 0.000 1.024 118 V HN 0.318 nan 8.190 nan 0.000 0.426 119 V N 7.024 126.885 119.914 -0.090 0.000 2.370 119 V HA 0.947 5.066 4.120 -0.002 0.000 0.283 119 V C 0.231 176.032 176.094 -0.489 0.000 1.023 119 V CA 0.533 62.570 62.300 -0.438 0.000 0.857 119 V CB 1.087 32.585 31.823 -0.541 0.000 0.985 119 V HN 1.410 nan 8.190 nan 0.000 0.443 120 A N 5.945 128.464 122.820 -0.501 0.000 2.430 120 A HA 0.962 5.281 4.320 -0.002 0.000 0.300 120 A C -0.660 176.634 177.584 -0.482 0.000 1.124 120 A CA -0.209 51.562 52.037 -0.445 0.000 0.766 120 A CB 2.189 21.023 19.000 -0.277 0.000 1.328 120 A HN 1.786 nan 8.150 nan 0.000 0.424 121 V N -0.297 119.350 119.914 -0.445 0.000 2.914 121 V HA 0.569 4.687 4.120 -0.002 0.000 0.314 121 V C 0.088 176.084 176.094 -0.164 0.000 1.084 121 V CA -1.183 60.893 62.300 -0.373 0.000 0.963 121 V CB 1.762 33.207 31.823 -0.629 0.000 1.025 121 V HN 0.949 nan 8.190 nan 0.000 0.432 122 N N 2.865 121.536 118.700 -0.048 0.000 2.412 122 N HA 0.151 4.890 4.740 -0.002 0.000 0.254 122 N C -1.742 173.796 175.510 0.047 0.000 1.232 122 N CA -0.763 52.298 53.050 0.018 0.000 0.880 122 N CB 1.761 40.296 38.487 0.080 0.000 1.076 122 N HN 0.530 nan 8.380 nan 0.000 0.458 123 P HA -0.073 nan 4.420 nan 0.000 0.222 123 P C 0.718 178.060 177.300 0.069 0.000 1.147 123 P CA 1.105 64.223 63.100 0.029 0.000 0.790 123 P CB 0.277 31.981 31.700 0.006 0.000 0.780 124 K N -1.218 119.234 120.400 0.086 0.000 2.504 124 K HA 0.002 4.321 4.320 -0.002 0.000 0.195 124 K C 0.608 177.286 176.600 0.130 0.000 1.036 124 K CA -0.103 56.237 56.287 0.088 0.000 0.984 124 K CB -0.780 31.764 32.500 0.072 0.000 0.788 124 K HN 0.260 nan 8.250 nan 0.000 0.488 125 F N 4.035 124.005 119.950 0.034 0.000 2.578 125 F HA 0.005 4.531 4.527 -0.002 0.000 0.376 125 F C -1.597 174.221 175.800 0.030 0.000 1.085 125 F CA -1.790 56.237 58.000 0.045 0.000 1.260 125 F CB 0.735 39.724 39.000 -0.018 0.000 1.095 125 F HN -0.083 nan 8.300 nan 0.000 0.573 126 P HA 0.289 nan 4.420 nan 0.000 0.212 126 P C -1.378 175.925 177.300 0.005 0.000 1.816 126 P CA 0.158 63.192 63.100 -0.111 0.000 0.944 126 P CB 0.007 31.605 31.700 -0.169 0.000 1.896 127 A N 1.606 124.552 122.820 0.211 0.000 2.589 127 A HA 0.527 4.846 4.320 -0.002 0.000 0.296 127 A C 0.562 178.240 177.584 0.157 0.000 1.062 127 A CA -0.650 51.529 52.037 0.237 0.000 0.686 127 A CB 1.475 20.742 19.000 0.446 0.000 1.282 127 A HN 0.152 nan 8.150 nan 0.000 0.404 128 K N -0.029 120.431 120.400 0.099 0.000 2.380 128 K HA 0.302 4.621 4.320 -0.002 0.000 0.198 128 K C -0.493 176.124 176.600 0.028 0.000 1.070 128 K CA 0.820 57.134 56.287 0.045 0.000 1.040 128 K CB 0.277 32.799 32.500 0.038 0.000 0.903 128 K HN 0.704 nan 8.250 nan 0.000 0.549 129 D N -1.452 118.988 120.400 0.068 0.000 2.596 129 D HA 0.127 4.766 4.640 -0.002 0.000 0.262 129 D C 0.148 176.550 176.300 0.170 0.000 1.210 129 D CA -0.901 53.155 54.000 0.093 0.000 0.873 129 D CB 0.218 41.081 40.800 0.106 0.000 1.408 129 D HN -0.159 nan 8.370 nan 0.000 0.441 130 F N 0.567 120.566 119.950 0.082 0.000 2.120 130 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 130 F C 2.265 178.231 175.800 0.276 0.000 1.095 130 F CA 1.889 60.020 58.000 0.219 0.000 1.249 130 F CB 0.080 39.173 39.000 0.156 0.000 0.995 130 F HN 0.451 nan 8.300 nan 0.000 0.480 131 K N -0.211 120.421 120.400 0.387 0.000 2.020 131 K HA -0.176 4.143 4.320 -0.002 0.000 0.212 131 K C 2.260 178.967 176.600 0.178 0.000 1.050 131 K CA 1.740 58.190 56.287 0.273 0.000 0.929 131 K CB -0.877 31.744 32.500 0.203 0.000 0.714 131 K HN 0.375 nan 8.250 nan 0.000 0.443 132 G N -0.121 108.783 108.800 0.174 0.000 2.511 132 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 132 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 132 G C 1.297 176.327 174.900 0.217 0.000 1.133 132 G CA 0.226 45.420 45.100 0.156 0.000 0.792 132 G HN 0.415 nan 8.290 nan 0.000 0.539 133 F N 1.101 121.068 119.950 0.029 0.000 2.046 133 F HA -0.095 4.431 4.527 -0.002 0.000 0.297 133 F C 2.462 178.233 175.800 -0.048 0.000 1.123 133 F CA 1.178 59.163 58.000 -0.025 0.000 1.199 133 F CB -0.030 38.772 39.000 -0.330 0.000 0.972 133 F HN 0.014 nan 8.300 nan 0.000 0.474 134 L N 0.258 121.289 121.223 -0.319 0.000 2.012 134 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 134 L C 2.385 179.188 176.870 -0.112 0.000 1.073 134 L CA 1.896 56.552 54.840 -0.307 0.000 0.748 134 L CB -1.015 40.946 42.059 -0.163 0.000 0.891 134 L HN 0.264 nan 8.230 nan 0.000 0.431 135 E N 0.023 120.218 120.200 -0.009 0.000 2.048 135 E HA -0.321 4.028 4.350 -0.002 0.000 0.202 135 E C 2.010 178.622 176.600 0.020 0.000 1.021 135 E CA 1.857 58.270 56.400 0.023 0.000 0.825 135 E CB -0.100 29.630 29.700 0.050 0.000 0.756 135 E HN 0.340 nan 8.360 nan 0.000 0.454 136 E N 0.970 121.191 120.200 0.035 0.000 2.070 136 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 136 E C 1.929 178.564 176.600 0.060 0.000 1.004 136 E CA 1.312 57.724 56.400 0.021 0.000 0.805 136 E CB -0.291 29.373 29.700 -0.061 0.000 0.744 136 E HN 0.250 nan 8.360 nan 0.000 0.451 137 L N -0.201 121.031 121.223 0.015 0.000 2.141 137 L HA -0.107 4.232 4.340 -0.002 0.000 0.209 137 L C 2.503 179.409 176.870 0.060 0.000 1.094 137 L CA 1.315 56.177 54.840 0.036 0.000 0.763 137 L CB -0.333 41.646 42.059 -0.134 0.000 0.908 137 L HN 0.091 nan 8.230 nan 0.000 0.437 138 K N 0.320 120.729 120.400 0.015 0.000 2.155 138 K HA -0.125 4.194 4.320 -0.002 0.000 0.203 138 K C 1.936 178.562 176.600 0.043 0.000 1.052 138 K CA 1.002 57.303 56.287 0.023 0.000 0.948 138 K CB 0.063 32.567 32.500 0.008 0.000 0.728 138 K HN 0.191 nan 8.250 nan 0.000 0.448 139 K N 0.372 120.803 120.400 0.052 0.000 2.486 139 K HA 0.025 4.344 4.320 -0.002 0.000 0.194 139 K C 0.160 176.800 176.600 0.066 0.000 1.033 139 K CA 0.542 56.860 56.287 0.051 0.000 1.004 139 K CB 0.248 32.773 32.500 0.042 0.000 0.798 139 K HN 0.102 nan 8.250 nan 0.000 0.495 140 N N 1.147 119.910 118.700 0.105 0.000 2.664 140 N HA 0.130 4.869 4.740 -0.002 0.000 0.287 140 N C -2.917 172.672 175.510 0.131 0.000 1.869 140 N CA -0.896 52.223 53.050 0.115 0.000 0.832 140 N CB 1.353 39.944 38.487 0.174 0.000 1.293 140 N HN 0.005 nan 8.380 nan 0.000 0.498 141 P HA 0.065 nan 4.420 nan 0.000 0.264 141 P C 1.039 178.393 177.300 0.091 0.000 1.193 141 P CA 1.034 64.192 63.100 0.096 0.000 0.763 141 P CB 0.723 32.462 31.700 0.065 0.000 0.810 142 G N 3.355 112.225 108.800 0.118 0.000 2.176 142 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.253 142 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.253 142 G C 0.976 175.925 174.900 0.081 0.000 0.979 142 G CA 0.393 45.552 45.100 0.099 0.000 0.641 142 G HN 0.540 nan 8.290 nan 0.000 0.530 143 K N -1.154 119.290 120.400 0.073 0.000 2.308 143 K HA 0.282 4.601 4.320 -0.002 0.000 0.197 143 K C 0.423 176.960 176.600 -0.104 0.000 1.049 143 K CA 0.194 56.453 56.287 -0.047 0.000 0.991 143 K CB 0.310 32.727 32.500 -0.140 0.000 0.836 143 K HN 0.409 nan 8.250 nan 0.000 0.500 144 Y N 0.698 121.080 120.300 0.137 0.000 2.376 144 Y HA 0.177 4.725 4.550 -0.002 0.000 0.325 144 Y C 0.587 176.606 175.900 0.198 0.000 1.199 144 Y CA -0.746 57.465 58.100 0.186 0.000 1.206 144 Y CB 1.609 40.228 38.460 0.265 0.000 1.229 144 Y HN -0.112 nan 8.280 nan 0.000 0.480 145 S N 1.613 117.535 115.700 0.370 0.000 2.599 145 S HA 0.778 5.247 4.470 -0.002 0.000 0.294 145 S C -1.507 173.321 174.600 0.381 0.000 1.094 145 S CA -0.762 57.618 58.200 0.300 0.000 0.931 145 S CB 1.626 64.916 63.200 0.151 0.000 1.093 145 S HN 0.618 nan 8.310 nan 0.000 0.488 146 Y N -1.066 119.387 120.300 0.254 0.000 2.512 146 Y HA 0.863 5.411 4.550 -0.002 0.000 0.348 146 Y C -0.171 175.920 175.900 0.318 0.000 0.990 146 Y CA -1.080 57.194 58.100 0.290 0.000 1.033 146 Y CB 0.923 39.641 38.460 0.429 0.000 1.259 146 Y HN 0.948 nan 8.280 nan 0.000 0.461 147 G N 1.169 110.216 108.800 0.411 0.000 2.410 147 G HA2 0.537 4.496 3.960 -0.002 0.000 0.330 147 G HA3 0.537 4.496 3.960 -0.002 0.000 0.330 147 G C -1.018 174.179 174.900 0.495 0.000 1.142 147 G CA -0.363 44.975 45.100 0.397 0.000 0.902 147 G HN 1.106 nan 8.290 nan 0.000 0.491 148 S N -1.327 114.656 115.700 0.472 0.000 2.740 148 S HA 0.586 5.055 4.470 -0.002 0.000 0.300 148 S C 0.957 175.777 174.600 0.367 0.000 1.147 148 S CA 0.260 58.730 58.200 0.451 0.000 0.871 148 S CB 1.522 65.056 63.200 0.555 0.000 1.173 148 S HN 1.137 nan 8.310 nan 0.000 0.510 149 S N -0.730 115.141 115.700 0.284 0.000 2.575 149 S HA 0.564 5.033 4.470 -0.002 0.000 0.215 149 S C 0.860 175.679 174.600 0.366 0.000 0.966 149 S CA 0.059 58.410 58.200 0.251 0.000 0.911 149 S CB -0.825 62.391 63.200 0.026 0.000 0.780 149 S HN 1.968 nan 8.310 nan 0.000 0.514 150 G N -0.321 108.683 108.800 0.340 0.000 2.329 150 G HA2 0.240 4.199 3.960 -0.002 0.000 0.308 150 G HA3 0.240 4.199 3.960 -0.002 0.000 0.308 150 G C 0.066 175.135 174.900 0.281 0.000 1.587 150 G CA -0.245 45.030 45.100 0.291 0.000 0.978 150 G HN -0.057 nan 8.290 nan 0.000 0.685 151 T N -0.132 114.548 114.554 0.210 0.000 2.759 151 T HA -0.149 4.200 4.350 -0.002 0.000 0.269 151 T C 1.809 176.713 174.700 0.341 0.000 1.042 151 T CA 2.085 64.316 62.100 0.219 0.000 1.140 151 T CB -0.145 68.801 68.868 0.129 0.000 0.864 151 T HN 0.622 nan 8.240 nan 0.000 0.455 152 c N 1.795 120.532 118.600 0.229 0.000 2.881 152 c HA 0.548 5.117 4.570 -0.002 0.000 0.290 152 c C 1.547 175.739 174.090 0.169 0.000 1.362 152 c CA -1.476 54.954 56.329 0.168 0.000 1.757 152 c CB -1.230 41.346 42.510 0.111 0.000 2.265 152 c HN 0.549 nan 8.230 nan 0.000 0.600 153 G N -0.277 108.661 108.800 0.229 0.000 2.488 153 G HA2 0.395 4.354 3.960 -0.002 0.000 0.318 153 G HA3 0.395 4.354 3.960 -0.002 0.000 0.318 153 G C 0.962 175.960 174.900 0.163 0.000 1.188 153 G CA -0.099 45.148 45.100 0.245 0.000 0.944 153 G HN 0.043 nan 8.290 nan 0.000 0.495 154 V N 0.496 120.492 119.914 0.136 0.000 2.594 154 V HA -0.095 4.024 4.120 -0.002 0.000 0.253 154 V C 2.497 178.644 176.094 0.088 0.000 1.069 154 V CA 1.736 64.092 62.300 0.092 0.000 1.082 154 V CB -0.557 31.293 31.823 0.045 0.000 0.680 154 V HN 0.564 nan 8.190 nan 0.000 0.469 155 L N -0.965 120.333 121.223 0.124 0.000 2.270 155 L HA -0.048 4.291 4.340 -0.002 0.000 0.210 155 L C 2.456 179.424 176.870 0.164 0.000 1.104 155 L CA 1.542 56.477 54.840 0.158 0.000 0.804 155 L CB -0.808 41.376 42.059 0.207 0.000 0.937 155 L HN 0.470 nan 8.230 nan 0.000 0.450 156 H N 0.223 119.317 119.070 0.041 0.000 2.321 156 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 156 H C 1.305 176.534 175.328 -0.166 0.000 1.087 156 H CA 0.420 56.386 56.048 -0.136 0.000 1.319 156 H CB 0.302 29.907 29.762 -0.261 0.000 1.379 156 H HN 0.082 nan 8.280 nan 0.000 0.501 160 E N 1.621 121.600 120.200 -0.369 0.000 2.112 160 E HA 0.058 4.407 4.350 -0.002 0.000 0.190 160 E C 2.579 179.085 176.600 -0.157 0.000 0.979 160 E CA 1.102 57.384 56.400 -0.196 0.000 0.814 160 E CB -0.221 29.329 29.700 -0.250 0.000 0.762 160 E HN 0.323 nan 8.360 nan 0.000 0.460 161 S N 0.888 116.485 115.700 -0.171 0.000 2.370 161 S HA -0.144 4.325 4.470 -0.002 0.000 0.226 161 S C 1.693 176.254 174.600 -0.066 0.000 1.033 161 S CA 1.000 59.138 58.200 -0.103 0.000 1.011 161 S CB -0.387 62.773 63.200 -0.067 0.000 0.852 161 S HN 0.301 nan 8.310 nan 0.000 0.457 162 F N 2.321 122.134 119.950 -0.229 0.000 2.095 162 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 162 F C 1.129 176.847 175.800 -0.138 0.000 1.104 162 F CA 1.105 59.017 58.000 -0.147 0.000 1.232 162 F CB -0.228 38.741 39.000 -0.053 0.000 0.987 162 F HN 0.004 nan 8.300 nan 0.000 0.475 166 T N -2.668 111.675 114.554 -0.353 0.000 3.040 166 T HA 0.440 4.789 4.350 -0.002 0.000 0.250 166 T C 1.495 176.087 174.700 -0.181 0.000 1.058 166 T CA 1.183 63.029 62.100 -0.422 0.000 0.988 166 T CB 0.296 68.600 68.868 -0.940 0.000 0.993 166 T HN 2.160 nan 8.240 nan 0.000 0.519 167 G N 2.258 110.986 108.800 -0.120 0.000 2.272 167 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.280 167 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.280 167 G C 0.067 174.938 174.900 -0.049 0.000 1.067 167 G CA 0.361 45.430 45.100 -0.051 0.000 0.902 167 G HN 1.149 nan 8.290 nan 0.000 0.500 168 T N -2.790 111.729 114.554 -0.058 0.000 2.940 168 T HA 0.695 5.044 4.350 -0.002 0.000 0.288 168 T C -0.987 173.752 174.700 0.066 0.000 1.045 168 T CA -0.252 61.850 62.100 0.003 0.000 1.018 168 T CB 3.028 71.897 68.868 0.002 0.000 1.151 168 T HN 0.283 nan 8.240 nan 0.000 0.529 169 D N 0.839 121.302 120.400 0.106 0.000 2.575 169 D HA 0.487 5.126 4.640 -0.002 0.000 0.250 169 D C -0.669 175.747 176.300 0.192 0.000 1.279 169 D CA -0.710 53.370 54.000 0.133 0.000 0.925 169 D CB 0.636 41.496 40.800 0.099 0.000 1.261 169 D HN 0.843 nan 8.370 nan 0.000 0.567 170 I N -0.017 120.706 120.570 0.255 0.000 2.802 170 I HA 0.584 4.753 4.170 -0.002 0.000 0.298 170 I C -1.063 175.302 176.117 0.414 0.000 1.176 170 I CA -1.237 60.276 61.300 0.355 0.000 1.025 170 I CB 2.151 40.392 38.000 0.402 0.000 1.243 170 I HN -0.052 nan 8.210 nan 0.000 0.424 171 V N 3.676 123.794 119.914 0.340 0.000 2.383 171 V HA 0.236 4.355 4.120 -0.002 0.000 0.275 171 V C 0.246 176.325 176.094 -0.025 0.000 1.036 171 V CA -0.360 62.047 62.300 0.178 0.000 0.889 171 V CB 0.942 32.820 31.823 0.092 0.000 0.985 171 V HN 0.752 nan 8.190 nan 0.000 0.459 172 H N 4.636 123.516 119.070 -0.316 0.000 2.848 172 H HA 0.381 4.936 4.556 -0.002 0.000 0.317 172 H C -1.200 173.840 175.328 -0.479 0.000 1.046 172 H CA -0.300 55.259 56.048 -0.815 0.000 1.470 172 H CB 1.202 30.638 29.762 -0.543 0.000 1.483 172 H HN 0.444 nan 8.280 nan 0.000 0.548 173 V N 9.137 128.573 119.914 -0.797 0.000 2.349 173 V HA 0.220 4.338 4.120 -0.002 0.000 0.284 173 V C -2.166 173.479 176.094 -0.749 0.000 1.014 173 V CA -1.614 60.277 62.300 -0.682 0.000 0.826 173 V CB 1.257 32.895 31.823 -0.309 0.000 1.009 173 V HN 0.771 nan 8.190 nan 0.000 0.431 174 P HA 0.365 nan 4.420 nan 0.000 0.275 174 P C -1.376 175.685 177.300 -0.399 0.000 1.228 174 P CA -0.040 62.804 63.100 -0.426 0.000 0.786 174 P CB 0.938 32.446 31.700 -0.319 0.000 0.927 175 Y N -0.400 119.896 120.300 -0.007 0.000 2.662 175 Y HA 0.366 4.915 4.550 -0.002 0.000 0.335 175 Y C 1.862 177.814 175.900 0.087 0.000 1.066 175 Y CA -0.796 57.320 58.100 0.027 0.000 1.116 175 Y CB 1.541 40.024 38.460 0.039 0.000 1.308 175 Y HN 0.204 nan 8.280 nan 0.000 0.502 176 K N 0.385 120.936 120.400 0.252 0.000 2.574 176 K HA 0.233 4.552 4.320 -0.002 0.000 0.193 176 K C 0.034 176.825 176.600 0.318 0.000 1.035 176 K CA 0.782 57.200 56.287 0.219 0.000 0.982 176 K CB -0.229 32.361 32.500 0.150 0.000 0.795 176 K HN 0.862 nan 8.250 nan 0.000 0.491 177 G N -2.265 106.731 108.800 0.327 0.000 2.320 177 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.297 177 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.297 177 G C -0.133 174.853 174.900 0.143 0.000 1.344 177 G CA -0.562 44.720 45.100 0.303 0.000 0.851 177 G HN -0.103 nan 8.290 nan 0.000 0.567 178 S N -0.367 115.347 115.700 0.022 0.000 2.423 178 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 178 S C 2.561 177.126 174.600 -0.058 0.000 1.014 178 S CA 1.986 60.168 58.200 -0.029 0.000 0.965 178 S CB -0.536 62.632 63.200 -0.054 0.000 0.785 178 S HN 1.327 nan 8.310 nan 0.000 0.495 179 G N 3.018 111.807 108.800 -0.018 0.000 2.721 179 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 179 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 179 G C -0.830 174.036 174.900 -0.056 0.000 1.265 179 G CA 1.233 46.321 45.100 -0.021 0.000 0.796 179 G HN 0.433 nan 8.290 nan 0.000 0.620 180 P HA 0.061 nan 4.420 nan 0.000 0.220 180 P C 2.007 179.067 177.300 -0.399 0.000 1.148 180 P CA 1.673 64.732 63.100 -0.068 0.000 0.803 180 P CB -0.120 31.659 31.700 0.131 0.000 0.782 181 A N -0.506 121.965 122.820 -0.581 0.000 1.898 181 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 181 A C 2.313 179.629 177.584 -0.446 0.000 1.181 181 A CA 1.578 53.051 52.037 -0.939 0.000 0.620 181 A CB -1.634 17.047 19.000 -0.532 0.000 0.819 181 A HN 0.017 nan 8.150 nan 0.000 0.442 182 V N -0.041 119.726 119.914 -0.244 0.000 2.332 182 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 182 V C 3.040 179.054 176.094 -0.134 0.000 1.055 182 V CA 2.025 64.234 62.300 -0.152 0.000 1.038 182 V CB -1.153 30.607 31.823 -0.105 0.000 0.651 182 V HN 0.617 nan 8.190 nan 0.000 0.450 183 A N -0.395 122.345 122.820 -0.134 0.000 1.930 183 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 183 A C 1.963 179.499 177.584 -0.080 0.000 1.175 183 A CA 1.962 53.947 52.037 -0.087 0.000 0.627 183 A CB -0.561 18.404 19.000 -0.058 0.000 0.815 183 A HN 0.530 nan 8.150 nan 0.000 0.443 184 D N -0.083 120.237 120.400 -0.135 0.000 2.144 184 D HA 0.026 4.665 4.640 -0.002 0.000 0.200 184 D C 2.217 178.494 176.300 -0.038 0.000 0.978 184 D CA 1.396 55.357 54.000 -0.064 0.000 0.833 184 D CB -0.291 40.490 40.800 -0.031 0.000 0.961 184 D HN 0.395 nan 8.370 nan 0.000 0.470 185 A N 0.237 123.009 122.820 -0.081 0.000 1.930 185 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 185 A C 2.406 179.973 177.584 -0.029 0.000 1.175 185 A CA 1.070 53.083 52.037 -0.039 0.000 0.627 185 A CB -0.665 18.295 19.000 -0.067 0.000 0.815 185 A HN 0.148 nan 8.150 nan 0.000 0.443 186 V N -0.276 119.611 119.914 -0.045 0.000 2.427 186 V HA -0.141 3.977 4.120 -0.002 0.000 0.248 186 V C 2.625 178.712 176.094 -0.011 0.000 1.051 186 V CA 1.868 64.149 62.300 -0.032 0.000 1.048 186 V CB -1.066 30.733 31.823 -0.040 0.000 0.666 186 V HN 0.620 nan 8.190 nan 0.000 0.456 187 G N -1.179 107.617 108.800 -0.006 0.000 2.712 187 G HA2 0.303 4.262 3.960 -0.002 0.000 0.212 187 G HA3 0.303 4.262 3.960 -0.002 0.000 0.212 187 G C 1.282 176.198 174.900 0.026 0.000 1.142 187 G CA 0.761 45.866 45.100 0.009 0.000 0.789 187 G HN 0.949 nan 8.290 nan 0.000 0.535 188 G N -0.608 108.214 108.800 0.036 0.000 2.175 188 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 188 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 188 G C 1.012 175.955 174.900 0.072 0.000 0.982 188 G CA 0.735 45.872 45.100 0.061 0.000 0.641 188 G HN 0.450 nan 8.290 nan 0.000 0.527 189 Q N -0.036 119.805 119.800 0.068 0.000 2.297 189 Q HA 0.296 4.635 4.340 -0.002 0.000 0.204 189 Q C 1.559 177.626 176.000 0.111 0.000 0.962 189 Q CA 1.572 57.424 55.803 0.082 0.000 0.879 189 Q CB 0.044 28.835 28.738 0.089 0.000 0.947 189 Q HN 0.975 nan 8.270 nan 0.000 0.462 190 I N -3.854 116.790 120.570 0.123 0.000 2.689 190 I HA 0.424 4.593 4.170 -0.002 0.000 0.299 190 I C -0.225 175.990 176.117 0.163 0.000 1.059 190 I CA -0.949 60.446 61.300 0.159 0.000 1.055 190 I CB 2.372 40.484 38.000 0.186 0.000 1.243 190 I HN -0.293 nan 8.210 nan 0.000 0.425 191 E N 3.250 123.595 120.200 0.241 0.000 2.190 191 E HA 0.213 4.562 4.350 -0.002 0.000 0.191 191 E C -0.350 176.335 176.600 0.143 0.000 0.978 191 E CA 0.836 57.410 56.400 0.289 0.000 0.839 191 E CB 0.040 30.102 29.700 0.604 0.000 0.787 191 E HN 0.460 nan 8.360 nan 0.000 0.473 192 L N 0.039 121.343 121.223 0.134 0.000 2.319 192 L HA 0.532 4.871 4.340 -0.002 0.000 0.267 192 L C -0.675 176.221 176.870 0.044 0.000 1.011 192 L CA -0.603 54.230 54.840 -0.011 0.000 0.818 192 L CB 1.804 43.874 42.059 0.018 0.000 1.316 192 L HN -0.027 nan 8.230 nan 0.000 0.432 193 I N 0.610 121.111 120.570 -0.115 0.000 2.656 193 I HA 0.447 4.616 4.170 -0.002 0.000 0.292 193 I C -1.541 174.465 176.117 -0.184 0.000 1.144 193 I CA -0.415 60.880 61.300 -0.009 0.000 1.038 193 I CB 1.687 39.662 38.000 -0.042 0.000 1.244 193 I HN 0.331 nan 8.210 nan 0.000 0.420 194 F N 5.959 125.962 119.950 0.088 0.000 2.385 194 F HA 0.450 4.977 4.527 -0.001 0.000 0.360 194 F C 0.043 175.878 175.800 0.057 0.000 1.122 194 F CA -0.102 57.921 58.000 0.039 0.000 1.090 194 F CB 0.988 40.004 39.000 0.027 0.000 1.150 194 F HN 0.395 nan 8.300 nan 0.000 0.472 195 D N 1.633 122.113 120.400 0.133 0.000 2.559 195 D HA 0.321 4.960 4.640 -0.002 0.000 0.250 195 D C -1.156 175.188 176.300 0.073 0.000 1.135 195 D CA -0.896 53.151 54.000 0.078 0.000 0.955 195 D CB 1.438 42.239 40.800 0.003 0.000 1.442 195 D HN 0.435 nan 8.370 nan 0.000 0.471 196 N N 1.015 119.746 118.700 0.051 0.000 2.514 196 N HA 0.181 4.920 4.740 -0.002 0.000 0.277 196 N C 0.822 176.335 175.510 0.006 0.000 1.126 196 N CA -0.598 52.490 53.050 0.063 0.000 0.978 196 N CB 1.477 40.045 38.487 0.136 0.000 1.106 196 N HN 0.239 nan 8.380 nan 0.000 0.461 197 L N 4.657 125.868 121.223 -0.019 0.000 2.012 197 L HA -0.022 4.317 4.340 -0.002 0.000 0.210 197 L C -0.942 175.873 176.870 -0.092 0.000 1.073 197 L CA 1.928 56.721 54.840 -0.078 0.000 0.748 197 L CB -1.173 40.802 42.059 -0.140 0.000 0.891 197 L HN 0.562 nan 8.230 nan 0.000 0.431 198 P HA -0.179 nan 4.420 nan 0.000 0.217 198 P C 1.789 179.032 177.300 -0.094 0.000 1.151 198 P CA 2.205 65.243 63.100 -0.104 0.000 0.849 198 P CB -0.245 31.381 31.700 -0.123 0.000 0.787 199 S N -2.571 113.076 115.700 -0.088 0.000 2.436 199 S HA 0.049 4.518 4.470 -0.002 0.000 0.228 199 S C 1.292 175.846 174.600 -0.075 0.000 1.014 199 S CA 0.342 58.495 58.200 -0.079 0.000 0.950 199 S CB -0.721 62.434 63.200 -0.075 0.000 0.784 199 S HN 0.002 nan 8.310 nan 0.000 0.504 203 Q N 0.040 119.804 119.800 -0.061 0.000 2.172 203 Q HA 0.108 4.446 4.340 -0.002 0.000 0.200 203 Q C 2.015 177.976 176.000 -0.065 0.000 0.964 203 Q CA 1.035 56.802 55.803 -0.060 0.000 0.855 203 Q CB 0.092 28.792 28.738 -0.064 0.000 0.918 203 Q HN 0.485 nan 8.270 nan 0.000 0.444 204 I N 0.798 121.323 120.570 -0.075 0.000 2.286 204 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 204 I C 2.410 178.486 176.117 -0.068 0.000 1.104 204 I CA 0.830 62.082 61.300 -0.081 0.000 1.397 204 I CB -0.186 37.756 38.000 -0.096 0.000 1.072 204 I HN 0.121 nan 8.210 nan 0.000 0.417 205 Q N 0.647 120.409 119.800 -0.063 0.000 2.096 205 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 205 Q C 2.315 178.288 176.000 -0.045 0.000 0.982 205 Q CA 1.934 57.705 55.803 -0.053 0.000 0.850 205 Q CB -0.456 28.252 28.738 -0.051 0.000 0.901 205 Q HN 0.568 nan 8.270 nan 0.000 0.422 206 A N -0.490 122.304 122.820 -0.043 0.000 2.206 206 A HA 0.279 4.597 4.320 -0.002 0.000 0.211 206 A C 1.492 179.055 177.584 -0.035 0.000 1.158 206 A CA 1.069 53.085 52.037 -0.036 0.000 0.761 206 A CB -0.226 18.754 19.000 -0.034 0.000 0.801 206 A HN 0.464 nan 8.150 nan 0.000 0.473 207 G N -0.736 108.040 108.800 -0.041 0.000 2.143 207 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.249 207 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.249 207 G C 0.838 175.715 174.900 -0.037 0.000 0.981 207 G CA 0.659 45.736 45.100 -0.039 0.000 0.665 207 G HN 0.360 nan 8.290 nan 0.000 0.528 208 K N -0.623 119.753 120.400 -0.041 0.000 2.314 208 K HA 0.385 4.704 4.320 -0.002 0.000 0.198 208 K C 1.229 177.800 176.600 -0.048 0.000 1.045 208 K CA 0.558 56.822 56.287 -0.038 0.000 0.988 208 K CB 0.253 32.732 32.500 -0.036 0.000 0.783 208 K HN 0.550 nan 8.250 nan 0.000 0.484 209 L N 0.285 121.469 121.223 -0.066 0.000 2.333 209 L HA 0.466 4.805 4.340 -0.002 0.000 0.263 209 L C -0.275 176.533 176.870 -0.105 0.000 1.014 209 L CA -1.136 53.649 54.840 -0.090 0.000 0.820 209 L CB 2.458 44.450 42.059 -0.111 0.000 1.352 209 L HN -0.165 nan 8.230 nan 0.000 0.421 210 R N 1.520 121.938 120.500 -0.138 0.000 2.343 210 R HA 0.763 5.101 4.340 -0.002 0.000 0.320 210 R C -0.611 175.545 176.300 -0.239 0.000 0.956 210 R CA -0.259 55.745 56.100 -0.159 0.000 0.836 210 R CB 1.651 31.870 30.300 -0.136 0.000 1.151 210 R HN 0.755 nan 8.270 nan 0.000 0.450 214 I N -1.275 119.118 120.570 -0.294 0.000 2.740 214 I HA 0.899 5.068 4.170 -0.002 0.000 0.303 214 I C 0.163 176.426 176.117 0.243 0.000 1.044 214 I CA -1.070 60.226 61.300 -0.007 0.000 1.064 214 I CB 2.355 40.347 38.000 -0.013 0.000 1.249 214 I HN 1.027 nan 8.210 nan 0.000 0.433 215 A N 6.257 129.341 122.820 0.440 0.000 2.294 215 A HA 0.608 4.927 4.320 -0.002 0.000 0.316 215 A C -0.958 176.917 177.584 0.485 0.000 1.359 215 A CA -0.270 52.060 52.037 0.488 0.000 0.956 215 A CB 0.029 19.246 19.000 0.362 0.000 1.155 215 A HN 0.880 nan 8.150 nan 0.000 0.544 216 W N 3.880 125.240 121.300 0.101 0.000 3.319 216 W HA 0.245 4.904 4.660 -0.002 0.000 0.300 216 W C -2.712 173.831 176.519 0.041 0.000 1.244 216 W CA -1.240 56.137 57.345 0.054 0.000 1.193 216 W CB 1.504 30.990 29.460 0.042 0.000 1.359 216 W HN 0.462 nan 8.180 nan 0.000 0.568 217 P HA -0.075 nan 4.420 nan 0.000 0.218 217 P C 0.462 177.724 177.300 -0.063 0.000 1.149 217 P CA 2.111 65.075 63.100 -0.226 0.000 0.817 217 P CB 0.297 31.772 31.700 -0.375 0.000 0.785 218 T N -4.747 109.833 114.554 0.043 0.000 2.838 218 T HA 0.502 4.851 4.350 -0.002 0.000 0.292 218 T C -0.265 174.590 174.700 0.260 0.000 1.113 218 T CA -1.220 60.957 62.100 0.128 0.000 1.008 218 T CB 1.478 70.400 68.868 0.090 0.000 1.259 218 T HN -0.241 nan 8.240 nan 0.000 0.520 219 R N 0.171 120.758 120.500 0.146 0.000 2.756 219 R HA 0.400 4.739 4.340 -0.002 0.000 0.264 219 R C -0.292 176.089 176.300 0.136 0.000 1.026 219 R CA -0.007 56.159 56.100 0.111 0.000 1.121 219 R CB 0.043 30.371 30.300 0.048 0.000 0.999 219 R HN 0.522 nan 8.270 nan 0.000 0.449 220 I N 1.876 122.478 120.570 0.054 0.000 2.404 220 I HA 0.024 4.193 4.170 -0.002 0.000 0.293 220 I C 0.497 176.605 176.117 -0.015 0.000 0.992 220 I CA -0.427 60.875 61.300 0.003 0.000 1.149 220 I CB 1.904 39.810 38.000 -0.157 0.000 1.315 220 I HN 0.597 nan 8.210 nan 0.000 0.446 221 D N 4.350 124.751 120.400 0.001 0.000 2.190 221 D HA -0.193 4.446 4.640 -0.002 0.000 0.200 221 D C 2.053 178.338 176.300 -0.026 0.000 0.992 221 D CA 1.467 55.464 54.000 -0.006 0.000 0.854 221 D CB 0.102 40.904 40.800 0.004 0.000 0.936 221 D HN 0.698 nan 8.370 nan 0.000 0.462 222 A N 0.659 123.452 122.820 -0.045 0.000 1.940 222 A HA -0.097 4.221 4.320 -0.002 0.000 0.219 222 A C 1.623 179.173 177.584 -0.056 0.000 1.176 222 A CA 1.178 53.182 52.037 -0.055 0.000 0.631 222 A CB -0.444 18.509 19.000 -0.078 0.000 0.814 222 A HN 0.439 nan 8.150 nan 0.000 0.446 223 I N -5.608 114.926 120.570 -0.061 0.000 2.933 223 I HA 0.380 4.549 4.170 -0.002 0.000 0.306 223 I C 0.412 176.500 176.117 -0.048 0.000 1.516 223 I CA -0.498 60.765 61.300 -0.061 0.000 0.819 223 I CB 0.690 38.641 38.000 -0.082 0.000 2.085 223 I HN -0.099 nan 8.210 nan 0.000 0.621 224 K N 1.127 121.507 120.400 -0.032 0.000 2.152 224 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 224 K C 0.989 177.578 176.600 -0.018 0.000 1.048 224 K CA 1.722 57.999 56.287 -0.017 0.000 0.933 224 K CB 0.148 32.642 32.500 -0.010 0.000 0.721 224 K HN 0.563 nan 8.250 nan 0.000 0.447 225 D N 0.181 120.566 120.400 -0.026 0.000 2.363 225 D HA -0.039 4.600 4.640 -0.002 0.000 0.220 225 D C -0.119 176.160 176.300 -0.035 0.000 0.994 225 D CA 0.395 54.380 54.000 -0.025 0.000 0.890 225 D CB 0.259 41.045 40.800 -0.023 0.000 0.906 225 D HN -0.080 nan 8.370 nan 0.000 0.530 226 V N 4.360 124.244 119.914 -0.050 0.000 2.455 226 V HA 0.130 4.249 4.120 -0.002 0.000 0.273 226 V C -1.782 174.271 176.094 -0.067 0.000 1.045 226 V CA -1.197 61.060 62.300 -0.071 0.000 0.976 226 V CB 1.028 32.792 31.823 -0.098 0.000 0.993 226 V HN -0.001 nan 8.190 nan 0.000 0.475 227 P HA 0.208 nan 4.420 nan 0.000 0.276 227 P C 0.055 177.275 177.300 -0.133 0.000 1.244 227 P CA -0.172 62.877 63.100 -0.086 0.000 0.801 227 P CB 0.807 32.447 31.700 -0.100 0.000 1.006 228 T N -1.748 112.762 114.554 -0.074 0.000 2.788 228 T HA 0.173 4.521 4.350 -0.002 0.000 0.287 228 T C 1.067 175.680 174.700 -0.145 0.000 1.007 228 T CA -0.090 61.983 62.100 -0.046 0.000 1.005 228 T CB -0.179 68.734 68.868 0.076 0.000 1.012 228 T HN 0.133 nan 8.240 nan 0.000 0.530 229 F N 0.646 120.588 119.950 -0.014 0.000 2.293 229 F HA 0.133 4.660 4.527 -0.001 0.000 0.300 229 F C 2.795 178.574 175.800 -0.035 0.000 1.086 229 F CA 1.174 59.146 58.000 -0.047 0.000 1.375 229 F CB -0.884 38.155 39.000 0.065 0.000 1.045 229 F HN 0.775 nan 8.300 nan 0.000 0.516 230 A N -0.138 122.768 122.820 0.144 0.000 1.898 230 A HA -0.153 4.165 4.320 -0.002 0.000 0.216 230 A C 2.031 179.608 177.584 -0.011 0.000 1.181 230 A CA 1.800 53.871 52.037 0.057 0.000 0.620 230 A CB -0.701 18.326 19.000 0.044 0.000 0.819 230 A HN 0.228 nan 8.150 nan 0.000 0.442 231 D N 0.418 120.802 120.400 -0.028 0.000 2.123 231 D HA -0.106 4.533 4.640 -0.002 0.000 0.196 231 D C 2.079 178.327 176.300 -0.087 0.000 0.992 231 D CA 1.610 55.578 54.000 -0.053 0.000 0.833 231 D CB -0.443 40.326 40.800 -0.052 0.000 0.954 231 D HN 0.432 nan 8.370 nan 0.000 0.455 232 A N -0.146 122.574 122.820 -0.167 0.000 2.172 232 A HA 0.230 4.549 4.320 -0.002 0.000 0.216 232 A C 1.803 179.328 177.584 -0.098 0.000 1.154 232 A CA 1.595 53.487 52.037 -0.242 0.000 0.701 232 A CB -0.322 18.151 19.000 -0.878 0.000 0.789 232 A HN 0.337 nan 8.150 nan 0.000 0.465 233 G N -2.814 105.902 108.800 -0.141 0.000 2.134 233 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.209 233 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.209 233 G C -0.053 174.450 174.900 -0.662 0.000 0.993 233 G CA 0.088 44.984 45.100 -0.340 0.000 0.669 233 G HN 0.497 nan 8.290 nan 0.000 0.519 234 F N 0.688 120.641 119.950 0.005 0.000 2.471 234 F HA 0.367 4.892 4.527 -0.002 0.000 0.318 234 F C -0.861 174.977 175.800 0.064 0.000 1.308 234 F CA -1.862 56.169 58.000 0.050 0.000 1.162 234 F CB 1.462 40.525 39.000 0.106 0.000 1.383 234 F HN -0.062 nan 8.300 nan 0.000 0.552 235 P HA -0.170 nan 4.420 nan 0.000 0.221 235 P C 1.935 179.283 177.300 0.080 0.000 1.145 235 P CA 0.933 64.084 63.100 0.086 0.000 0.795 235 P CB 0.560 32.276 31.700 0.026 0.000 0.775 236 V N -0.172 119.796 119.914 0.090 0.000 2.594 236 V HA -0.156 3.963 4.120 -0.002 0.000 0.253 236 V C 2.196 178.318 176.094 0.046 0.000 1.069 236 V CA 1.424 63.770 62.300 0.077 0.000 1.082 236 V CB -0.915 30.963 31.823 0.093 0.000 0.680 236 V HN 0.012 nan 8.190 nan 0.000 0.469 237 L N -0.018 121.214 121.223 0.015 0.000 2.558 237 L HA 0.151 4.489 4.340 -0.002 0.000 0.225 237 L C 1.222 177.948 176.870 -0.239 0.000 1.128 237 L CA 0.277 54.993 54.840 -0.208 0.000 0.868 237 L CB -0.437 41.345 42.059 -0.462 0.000 1.006 237 L HN 0.279 nan 8.230 nan 0.000 0.454 238 N N 1.298 120.000 118.700 0.005 0.000 3.111 238 N HA -0.006 4.733 4.740 -0.002 0.000 0.302 238 N C -0.389 175.137 175.510 0.026 0.000 1.317 238 N CA 0.151 53.273 53.050 0.119 0.000 1.151 238 N CB 0.126 38.711 38.487 0.164 0.000 1.456 238 N HN 0.130 nan 8.380 nan 0.000 0.547 239 Q N 1.395 121.161 119.800 -0.056 0.000 2.372 239 Q HA 0.373 4.712 4.340 -0.002 0.000 0.259 239 Q C -2.200 173.746 176.000 -0.091 0.000 0.993 239 Q CA -1.743 53.964 55.803 -0.161 0.000 0.854 239 Q CB 1.644 30.157 28.738 -0.375 0.000 1.231 239 Q HN 0.366 nan 8.270 nan 0.000 0.462 240 P HA 0.237 nan 4.420 nan 0.000 0.279 240 P C -0.020 177.213 177.300 -0.112 0.000 1.282 240 P CA -0.375 62.771 63.100 0.076 0.000 0.788 240 P CB 0.808 32.677 31.700 0.281 0.000 1.139 241 V N -3.951 115.911 119.914 -0.087 0.000 3.417 241 V HA 0.827 4.946 4.120 -0.002 0.000 0.297 241 V C -0.993 174.984 176.094 -0.196 0.000 1.271 241 V CA -0.911 61.165 62.300 -0.374 0.000 1.012 241 V CB 1.383 32.970 31.823 -0.392 0.000 1.241 241 V HN 0.839 nan 8.190 nan 0.000 0.477 242 W N -2.212 118.962 121.300 -0.211 0.000 3.059 242 W HA 0.718 5.376 4.660 -0.002 0.000 0.329 242 W C -2.740 173.453 176.519 -0.544 0.000 1.246 242 W CA -0.992 56.261 57.345 -0.154 0.000 1.190 242 W CB 1.074 30.548 29.460 0.023 0.000 1.423 242 W HN 0.600 nan 8.180 nan 0.000 0.571 243 Y N 0.967 121.573 120.300 0.509 0.000 2.406 243 Y HA 0.711 5.260 4.550 -0.002 0.000 0.340 243 Y C 0.549 176.434 175.900 -0.024 0.000 0.975 243 Y CA -0.359 57.935 58.100 0.323 0.000 1.056 243 Y CB 2.431 41.043 38.460 0.254 0.000 1.210 243 Y HN 0.724 nan 8.280 nan 0.000 0.448 244 G N 1.361 110.091 108.800 -0.116 0.000 2.827 244 G HA2 0.602 4.561 3.960 -0.002 0.000 0.296 244 G HA3 0.602 4.561 3.960 -0.002 0.000 0.296 244 G C -2.489 171.996 174.900 -0.691 0.000 1.362 244 G CA -0.880 43.738 45.100 -0.804 0.000 0.809 244 G HN 0.424 nan 8.290 nan 0.000 0.522 245 L N -0.113 120.698 121.223 -0.688 0.000 2.322 245 L HA 0.810 5.149 4.340 -0.002 0.000 0.281 245 L C -0.842 175.996 176.870 -0.053 0.000 1.014 245 L CA -0.698 53.917 54.840 -0.375 0.000 0.815 245 L CB 1.436 43.289 42.059 -0.343 0.000 1.247 245 L HN 0.423 nan 8.230 nan 0.000 0.421 246 L N 4.400 125.606 121.223 -0.028 0.000 2.381 246 L HA 0.908 5.247 4.340 -0.002 0.000 0.268 246 L C -0.446 176.468 176.870 0.072 0.000 0.997 246 L CA -0.704 54.146 54.840 0.016 0.000 0.818 246 L CB 1.933 43.904 42.059 -0.146 0.000 1.310 246 L HN 0.753 nan 8.230 nan 0.000 0.416 247 A N 3.012 125.903 122.820 0.118 0.000 2.350 247 A HA 0.940 5.259 4.320 -0.002 0.000 0.318 247 A C -2.709 174.989 177.584 0.191 0.000 1.132 247 A CA -1.872 50.236 52.037 0.119 0.000 0.811 247 A CB 1.261 20.278 19.000 0.029 0.000 1.313 247 A HN 0.384 nan 8.150 nan 0.000 0.454 248 P HA 0.144 nan 4.420 nan 0.000 0.269 248 P C -0.589 176.695 177.300 -0.027 0.000 1.209 248 P CA -0.183 62.925 63.100 0.013 0.000 0.776 248 P CB 0.322 32.013 31.700 -0.015 0.000 0.876 249 K N 1.984 122.324 120.400 -0.100 0.000 2.511 249 K HA 0.247 4.566 4.320 -0.002 0.000 0.280 249 K C 1.255 177.821 176.600 -0.056 0.000 1.008 249 K CA 1.520 57.762 56.287 -0.075 0.000 1.050 249 K CB -0.952 31.483 32.500 -0.108 0.000 0.889 249 K HN 0.726 nan 8.250 nan 0.000 0.484 250 G N 2.276 111.050 108.800 -0.043 0.000 2.195 250 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.224 250 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.224 250 G C 0.075 174.950 174.900 -0.042 0.000 0.990 250 G CA 0.140 45.217 45.100 -0.039 0.000 0.639 250 G HN 0.719 nan 8.290 nan 0.000 0.514 251 T N 3.734 118.259 114.554 -0.048 0.000 2.867 251 T HA 0.425 4.774 4.350 -0.002 0.000 0.297 251 T C -1.178 173.469 174.700 -0.088 0.000 0.989 251 T CA 0.137 62.192 62.100 -0.074 0.000 1.159 251 T CB 1.232 70.050 68.868 -0.084 0.000 0.928 251 T HN 0.245 nan 8.240 nan 0.000 0.538 255 V N 1.183 120.939 119.914 -0.262 0.000 2.261 255 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 255 V C 2.501 178.421 176.094 -0.289 0.000 1.047 255 V CA 1.959 63.933 62.300 -0.543 0.000 1.015 255 V CB -0.495 30.855 31.823 -0.788 0.000 0.642 255 V HN 0.271 nan 8.190 nan 0.000 0.446 256 V N 0.899 120.707 119.914 -0.177 0.000 2.252 256 V HA -0.315 3.804 4.120 -0.002 0.000 0.249 256 V C 2.269 178.345 176.094 -0.032 0.000 1.056 256 V CA 2.462 64.715 62.300 -0.079 0.000 1.022 256 V CB -0.919 30.872 31.823 -0.053 0.000 0.641 256 V HN 0.600 nan 8.190 nan 0.000 0.445 257 N N -0.197 118.485 118.700 -0.029 0.000 2.270 257 N HA -0.114 4.625 4.740 -0.002 0.000 0.181 257 N C 1.847 177.370 175.510 0.022 0.000 1.016 257 N CA 1.082 54.131 53.050 -0.001 0.000 0.870 257 N CB -0.211 38.275 38.487 -0.002 0.000 0.979 257 N HN 0.538 nan 8.380 nan 0.000 0.431 258 K N 0.883 121.301 120.400 0.030 0.000 2.026 258 K HA 0.009 4.328 4.320 -0.002 0.000 0.208 258 K C 2.148 178.811 176.600 0.104 0.000 1.048 258 K CA 0.775 57.115 56.287 0.088 0.000 0.929 258 K CB -0.152 32.454 32.500 0.176 0.000 0.713 258 K HN 0.076 nan 8.250 nan 0.000 0.439 259 L N 0.504 121.793 121.223 0.110 0.000 2.046 259 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 259 L C 2.741 179.669 176.870 0.097 0.000 1.077 259 L CA 1.154 56.068 54.840 0.122 0.000 0.747 259 L CB -0.372 41.753 42.059 0.110 0.000 0.896 259 L HN 0.195 nan 8.230 nan 0.000 0.432 260 R N 0.174 120.714 120.500 0.068 0.000 2.075 260 R HA -0.171 4.167 4.340 -0.002 0.000 0.232 260 R C 1.838 178.168 176.300 0.051 0.000 1.126 260 R CA 1.768 57.904 56.100 0.060 0.000 0.963 260 R CB -0.205 30.116 30.300 0.035 0.000 0.858 260 R HN 0.334 nan 8.270 nan 0.000 0.435 261 D N 0.284 120.710 120.400 0.043 0.000 2.123 261 D HA -0.148 4.490 4.640 -0.002 0.000 0.196 261 D C 1.667 177.985 176.300 0.030 0.000 0.992 261 D CA 1.600 55.619 54.000 0.032 0.000 0.833 261 D CB -0.215 40.604 40.800 0.032 0.000 0.954 261 D HN 0.343 nan 8.370 nan 0.000 0.455 262 A N 0.773 123.617 122.820 0.041 0.000 1.969 262 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 262 A C 2.286 179.875 177.584 0.009 0.000 1.169 262 A CA 1.969 54.022 52.037 0.027 0.000 0.635 262 A CB -0.555 18.469 19.000 0.040 0.000 0.810 262 A HN 0.231 nan 8.150 nan 0.000 0.445 263 A N -0.499 122.343 122.820 0.036 0.000 1.877 263 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 263 A C 2.218 179.794 177.584 -0.015 0.000 1.186 263 A CA 1.766 53.814 52.037 0.017 0.000 0.620 263 A CB -0.958 18.141 19.000 0.165 0.000 0.822 263 A HN 0.369 nan 8.150 nan 0.000 0.443 264 V N -0.380 119.540 119.914 0.010 0.000 2.343 264 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 264 V C 2.592 178.678 176.094 -0.013 0.000 1.051 264 V CA 1.981 64.281 62.300 0.001 0.000 1.036 264 V CB -0.661 31.167 31.823 0.009 0.000 0.654 264 V HN 0.376 nan 8.190 nan 0.000 0.451 265 V N 0.186 120.092 119.914 -0.013 0.000 2.295 265 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 265 V C 2.705 178.777 176.094 -0.036 0.000 1.049 265 V CA 2.079 64.368 62.300 -0.018 0.000 1.024 265 V CB -1.102 30.713 31.823 -0.012 0.000 0.648 265 V HN 0.569 nan 8.190 nan 0.000 0.447 266 A N -0.230 122.556 122.820 -0.056 0.000 1.908 266 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 266 A C 2.115 179.643 177.584 -0.094 0.000 1.181 266 A CA 1.847 53.831 52.037 -0.088 0.000 0.627 266 A CB -0.590 18.326 19.000 -0.140 0.000 0.818 266 A HN 0.539 nan 8.150 nan 0.000 0.445 267 L N -0.679 120.490 121.223 -0.089 0.000 2.465 267 L HA -0.068 4.271 4.340 -0.002 0.000 0.224 267 L C 1.712 178.560 176.870 -0.036 0.000 1.145 267 L CA 0.653 55.453 54.840 -0.068 0.000 0.834 267 L CB -0.184 41.844 42.059 -0.051 0.000 0.944 267 L HN 0.255 nan 8.230 nan 0.000 0.451 268 K N -0.656 119.725 120.400 -0.030 0.000 2.393 268 K HA 0.058 4.377 4.320 -0.002 0.000 0.193 268 K C 0.324 176.911 176.600 -0.023 0.000 1.026 268 K CA 0.034 56.309 56.287 -0.020 0.000 1.064 268 K CB -0.076 32.415 32.500 -0.014 0.000 0.833 268 K HN 0.174 nan 8.250 nan 0.000 0.521 269 D N 2.544 122.924 120.400 -0.033 0.000 2.383 269 D HA 0.033 4.672 4.640 -0.002 0.000 0.252 269 D C -1.878 174.405 176.300 -0.028 0.000 1.166 269 D CA -1.811 52.170 54.000 -0.032 0.000 0.879 269 D CB 1.805 42.581 40.800 -0.040 0.000 1.164 269 D HN -0.139 nan 8.370 nan 0.000 0.462 270 P HA -0.095 nan 4.420 nan 0.000 0.218 270 P C 1.040 178.327 177.300 -0.021 0.000 1.149 270 P CA 1.117 64.207 63.100 -0.017 0.000 0.817 270 P CB 0.295 31.987 31.700 -0.014 0.000 0.785 271 K N -0.657 119.728 120.400 -0.025 0.000 2.148 271 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 271 K C 1.899 178.477 176.600 -0.035 0.000 1.050 271 K CA 1.062 57.332 56.287 -0.028 0.000 0.942 271 K CB -0.751 31.731 32.500 -0.029 0.000 0.724 271 K HN 0.101 nan 8.250 nan 0.000 0.446 272 V N 1.900 121.789 119.914 -0.042 0.000 2.346 272 V HA -0.180 3.939 4.120 -0.002 0.000 0.244 272 V C 2.263 178.333 176.094 -0.040 0.000 1.037 272 V CA 1.211 63.479 62.300 -0.054 0.000 1.029 272 V CB -0.340 31.436 31.823 -0.077 0.000 0.663 272 V HN 0.202 nan 8.190 nan 0.000 0.454 273 I N 0.170 120.723 120.570 -0.028 0.000 2.118 273 I HA -0.368 3.801 4.170 -0.002 0.000 0.241 273 I C 2.598 178.708 176.117 -0.011 0.000 1.070 273 I CA 2.235 63.528 61.300 -0.012 0.000 1.327 273 I CB -0.409 37.588 38.000 -0.006 0.000 1.034 273 I HN 0.291 nan 8.210 nan 0.000 0.405 274 K N 1.036 121.426 120.400 -0.017 0.000 2.009 274 K HA -0.231 4.088 4.320 -0.002 0.000 0.210 274 K C 2.222 178.806 176.600 -0.027 0.000 1.049 274 K CA 1.730 58.005 56.287 -0.019 0.000 0.929 274 K CB -0.232 32.256 32.500 -0.020 0.000 0.714 274 K HN 0.304 nan 8.250 nan 0.000 0.440 275 A N 1.328 124.128 122.820 -0.033 0.000 1.892 275 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 275 A C 2.179 179.736 177.584 -0.044 0.000 1.188 275 A CA 1.755 53.767 52.037 -0.042 0.000 0.631 275 A CB -0.802 18.170 19.000 -0.047 0.000 0.822 275 A HN 0.365 nan 8.150 nan 0.000 0.447 276 L N -0.967 120.236 121.223 -0.034 0.000 2.017 276 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 276 L C 2.457 179.309 176.870 -0.029 0.000 1.073 276 L CA 1.827 56.653 54.840 -0.023 0.000 0.745 276 L CB -0.657 41.406 42.059 0.006 0.000 0.894 276 L HN 0.431 nan 8.230 nan 0.000 0.432 277 D N 0.087 120.477 120.400 -0.016 0.000 2.092 277 D HA -0.226 4.413 4.640 -0.002 0.000 0.193 277 D C 1.701 177.968 176.300 -0.054 0.000 0.994 277 D CA 1.487 55.476 54.000 -0.019 0.000 0.828 277 D CB 0.049 40.849 40.800 -0.000 0.000 0.963 277 D HN 0.202 nan 8.370 nan 0.000 0.450 278 D N -0.518 119.851 120.400 -0.052 0.000 2.219 278 D HA -0.138 4.500 4.640 -0.002 0.000 0.205 278 D C 1.968 178.217 176.300 -0.086 0.000 0.970 278 D CA 0.783 54.746 54.000 -0.062 0.000 0.851 278 D CB -0.357 40.413 40.800 -0.050 0.000 0.943 278 D HN 0.622 nan 8.370 nan 0.000 0.488 279 Q N -0.728 119.016 119.800 -0.094 0.000 2.398 279 Q HA 0.155 4.494 4.340 -0.002 0.000 0.204 279 Q C 0.925 176.829 176.000 -0.160 0.000 0.932 279 Q CA 0.972 56.708 55.803 -0.111 0.000 0.916 279 Q CB 0.514 29.194 28.738 -0.097 0.000 1.024 279 Q HN 0.095 nan 8.270 nan 0.000 0.504 280 G N 0.387 109.061 108.800 -0.210 0.000 2.151 280 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.156 280 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.156 280 G C -0.232 174.371 174.900 -0.494 0.000 1.017 280 G CA 0.029 44.901 45.100 -0.380 0.000 0.686 280 G HN 0.318 nan 8.290 nan 0.000 0.503 281 S N -0.990 114.556 115.700 -0.257 0.000 2.715 281 S HA 0.981 5.450 4.470 -0.002 0.000 0.307 281 S C 0.006 174.667 174.600 0.102 0.000 1.119 281 S CA -0.058 58.094 58.200 -0.080 0.000 0.937 281 S CB 2.223 65.452 63.200 0.048 0.000 1.150 281 S HN 1.803 nan 8.310 nan 0.000 0.521 282 A N 1.982 124.970 122.820 0.281 0.000 2.427 282 A HA 0.781 5.100 4.320 -0.002 0.000 0.298 282 A C -3.139 174.565 177.584 0.200 0.000 1.036 282 A CA -1.810 50.388 52.037 0.268 0.000 0.701 282 A CB 0.928 20.168 19.000 0.399 0.000 1.250 282 A HN 0.475 nan 8.150 nan 0.000 0.412 283 P HA 0.149 nan 4.420 nan 0.000 0.268 283 P C 0.471 177.822 177.300 0.086 0.000 1.205 283 P CA 0.351 63.505 63.100 0.091 0.000 0.771 283 P CB 1.687 33.415 31.700 0.047 0.000 0.858 284 S N 2.041 117.783 115.700 0.071 0.000 3.036 284 S HA 0.372 4.840 4.470 -0.002 0.000 0.194 284 S C 1.245 175.849 174.600 0.007 0.000 0.797 284 S CA 0.871 59.088 58.200 0.028 0.000 0.822 284 S CB -1.045 62.149 63.200 -0.009 0.000 0.810 284 S HN 0.723 nan 8.310 nan 0.000 0.629 285 G N 3.328 112.127 108.800 -0.001 0.000 2.246 285 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.273 285 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.273 285 G C -0.135 174.754 174.900 -0.019 0.000 1.055 285 G CA 0.525 45.627 45.100 0.004 0.000 0.851 285 G HN 0.872 nan 8.290 nan 0.000 0.500 286 N N -0.081 118.587 118.700 -0.053 0.000 2.322 286 N HA 0.575 5.314 4.740 -0.002 0.000 0.270 286 N C 0.683 176.175 175.510 -0.029 0.000 1.286 286 N CA 0.329 53.355 53.050 -0.039 0.000 0.948 286 N CB -0.157 38.303 38.487 -0.046 0.000 1.164 286 N HN 0.657 nan 8.380 nan 0.000 0.551 287 T N -4.765 109.785 114.554 -0.006 0.000 2.849 287 T HA 0.296 4.645 4.350 -0.002 0.000 0.284 287 T C -1.784 172.935 174.700 0.031 0.000 1.004 287 T CA -1.437 60.668 62.100 0.008 0.000 1.021 287 T CB 1.023 69.897 68.868 0.008 0.000 1.013 287 T HN 0.224 nan 8.240 nan 0.000 0.527 288 P HA -0.151 nan 4.420 nan 0.000 0.216 288 P C 1.207 178.538 177.300 0.050 0.000 1.157 288 P CA 1.337 64.474 63.100 0.061 0.000 0.880 288 P CB 0.020 31.738 31.700 0.030 0.000 0.791 289 E N -0.536 119.677 120.200 0.022 0.000 2.106 289 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 289 E C 1.973 178.579 176.600 0.010 0.000 0.984 289 E CA 1.054 57.457 56.400 0.005 0.000 0.806 289 E CB -0.647 29.053 29.700 0.000 0.000 0.750 289 E HN 0.420 nan 8.360 nan 0.000 0.458 290 E N -0.312 119.903 120.200 0.026 0.000 2.072 290 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 290 E C 1.646 178.278 176.600 0.053 0.000 0.985 290 E CA 0.637 57.053 56.400 0.026 0.000 0.801 290 E CB -0.147 29.562 29.700 0.016 0.000 0.750 290 E HN 0.166 nan 8.360 nan 0.000 0.452 291 F N 1.581 121.435 119.950 -0.159 0.000 2.102 291 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 291 F C 2.182 177.842 175.800 -0.234 0.000 1.105 291 F CA 1.242 59.079 58.000 -0.271 0.000 1.239 291 F CB -0.750 38.076 39.000 -0.290 0.000 0.991 291 F HN -0.055 nan 8.300 nan 0.000 0.474 292 A N 0.002 122.722 122.820 -0.166 0.000 1.940 292 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 292 A C 2.363 179.864 177.584 -0.139 0.000 1.176 292 A CA 1.965 53.871 52.037 -0.218 0.000 0.631 292 A CB -0.857 18.074 19.000 -0.115 0.000 0.814 292 A HN 0.473 nan 8.150 nan 0.000 0.446 293 K N -0.175 120.185 120.400 -0.067 0.000 2.057 293 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 293 K C 1.849 178.460 176.600 0.019 0.000 1.050 293 K CA 1.526 57.804 56.287 -0.015 0.000 0.935 293 K CB -0.184 32.318 32.500 0.004 0.000 0.715 293 K HN 0.612 nan 8.250 nan 0.000 0.439 294 E N 0.622 120.827 120.200 0.007 0.000 2.077 294 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 294 E C 2.060 178.788 176.600 0.214 0.000 0.989 294 E CA 1.511 57.975 56.400 0.107 0.000 0.800 294 E CB -0.139 29.559 29.700 -0.005 0.000 0.746 294 E HN 0.333 nan 8.360 nan 0.000 0.452 295 I N 1.062 121.598 120.570 -0.057 0.000 2.163 295 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 295 I C 2.480 178.711 176.117 0.191 0.000 1.085 295 I CA 1.150 62.489 61.300 0.065 0.000 1.347 295 I CB -0.149 37.674 38.000 -0.295 0.000 1.044 295 I HN -0.004 nan 8.210 nan 0.000 0.408 296 K N 1.331 121.780 120.400 0.081 0.000 2.057 296 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 296 K C 1.860 178.584 176.600 0.207 0.000 1.049 296 K CA 1.630 57.980 56.287 0.104 0.000 0.931 296 K CB -0.184 32.329 32.500 0.023 0.000 0.714 296 K HN 0.293 nan 8.250 nan 0.000 0.440 297 E N -0.147 120.165 120.200 0.186 0.000 2.049 297 E HA -0.233 4.115 4.350 -0.002 0.000 0.198 297 E C 2.174 178.937 176.600 0.273 0.000 1.007 297 E CA 1.492 58.013 56.400 0.202 0.000 0.809 297 E CB -0.058 29.738 29.700 0.160 0.000 0.749 297 E HN 0.314 nan 8.360 nan 0.000 0.450 298 Q N -0.243 119.744 119.800 0.312 0.000 2.079 298 Q HA -0.185 4.153 4.340 -0.002 0.000 0.200 298 Q C 2.046 178.293 176.000 0.413 0.000 0.974 298 Q CA 1.274 57.271 55.803 0.324 0.000 0.840 298 Q CB -0.601 28.259 28.738 0.202 0.000 0.898 298 Q HN 0.449 nan 8.270 nan 0.000 0.430 299 Y N 2.390 122.824 120.300 0.222 0.000 2.081 299 Y HA -0.279 4.270 4.550 -0.002 0.000 0.280 299 Y C 1.704 177.679 175.900 0.125 0.000 1.163 299 Y CA 2.055 60.247 58.100 0.153 0.000 1.135 299 Y CB -0.039 38.490 38.460 0.115 0.000 0.970 299 Y HN 0.112 nan 8.280 nan 0.000 0.498 300 D N -0.810 119.811 120.400 0.367 0.000 2.117 300 D HA -0.223 4.416 4.640 -0.002 0.000 0.197 300 D C 1.743 178.125 176.300 0.136 0.000 0.987 300 D CA 1.509 55.646 54.000 0.228 0.000 0.829 300 D CB -0.972 39.965 40.800 0.228 0.000 0.961 300 D HN 0.663 nan 8.370 nan 0.000 0.460 301 W N 2.102 123.410 121.300 0.014 0.000 2.358 301 W HA -0.148 4.512 4.660 -0.001 0.000 0.303 301 W C 2.287 178.763 176.519 -0.072 0.000 1.208 301 W CA 2.323 59.654 57.345 -0.023 0.000 1.274 301 W CB -0.316 29.137 29.460 -0.012 0.000 1.138 301 W HN -0.052 nan 8.180 nan 0.000 0.515 302 A N 0.421 123.046 122.820 -0.324 0.000 1.933 302 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 302 A C 2.009 179.294 177.584 -0.497 0.000 1.175 302 A CA 1.811 53.470 52.037 -0.630 0.000 0.628 302 A CB -0.850 17.964 19.000 -0.310 0.000 0.814 302 A HN 0.467 nan 8.150 nan 0.000 0.444 303 Q N -0.127 119.443 119.800 -0.382 0.000 2.030 303 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 303 Q C 1.800 177.646 176.000 -0.258 0.000 0.986 303 Q CA 1.946 57.566 55.803 -0.304 0.000 0.843 303 Q CB -0.654 27.941 28.738 -0.238 0.000 0.904 303 Q HN 0.824 nan 8.270 nan 0.000 0.420 304 D N 0.185 120.442 120.400 -0.239 0.000 2.120 304 D HA -0.165 4.473 4.640 -0.002 0.000 0.191 304 D C 2.014 178.144 176.300 -0.283 0.000 0.994 304 D CA 1.951 55.827 54.000 -0.206 0.000 0.838 304 D CB -0.079 40.636 40.800 -0.143 0.000 0.976 304 D HN 0.002 nan 8.370 nan 0.000 0.447 305 V N -0.152 119.478 119.914 -0.472 0.000 2.250 305 V HA -0.309 3.810 4.120 -0.002 0.000 0.253 305 V C 2.604 178.488 176.094 -0.350 0.000 1.065 305 V CA 1.931 63.941 62.300 -0.485 0.000 1.039 305 V CB -0.683 30.636 31.823 -0.841 0.000 0.647 305 V HN 0.225 nan 8.190 nan 0.000 0.446 306 V N -0.983 118.715 119.914 -0.360 0.000 2.283 306 V HA -0.186 3.932 4.120 -0.002 0.000 0.243 306 V C 2.346 178.325 176.094 -0.192 0.000 1.039 306 V CA 2.102 64.242 62.300 -0.266 0.000 1.016 306 V CB -0.559 31.105 31.823 -0.265 0.000 0.650 306 V HN 0.457 nan 8.190 nan 0.000 0.449 307 K N 0.063 120.354 120.400 -0.183 0.000 2.020 307 K HA 0.060 4.379 4.320 -0.002 0.000 0.206 307 K C 0.970 177.505 176.600 -0.107 0.000 1.038 307 K CA 0.694 56.903 56.287 -0.130 0.000 0.947 307 K CB -0.238 32.189 32.500 -0.120 0.000 0.744 307 K HN 0.193 nan 8.250 nan 0.000 0.442 308 K N 1.543 121.878 120.400 -0.109 0.000 2.149 308 K HA 0.049 4.368 4.320 -0.002 0.000 0.245 308 K C 0.248 176.784 176.600 -0.107 0.000 1.024 308 K CA 0.309 56.542 56.287 -0.090 0.000 0.899 308 K CB 0.330 32.785 32.500 -0.075 0.000 1.038 308 K HN 0.306 nan 8.250 nan 0.000 0.496 309 Q N -0.307 119.443 119.800 -0.083 0.000 2.253 309 Q HA -0.355 3.984 4.340 -0.002 0.000 0.186 309 Q C -0.412 175.535 176.000 -0.089 0.000 0.624 309 Q CA 1.069 56.822 55.803 -0.085 0.000 1.417 309 Q CB -1.426 27.250 28.738 -0.103 0.000 1.543 309 Q HN 0.811 nan 8.270 nan 0.000 0.809 310 N N -0.178 118.466 118.700 -0.092 0.000 2.735 310 N HA -0.188 4.551 4.740 -0.002 0.000 0.248 310 N C -1.064 174.391 175.510 -0.090 0.000 1.083 310 N CA 1.182 54.184 53.050 -0.080 0.000 0.703 310 N CB -0.932 37.521 38.487 -0.056 0.000 1.005 310 N HN 0.550 nan 8.380 nan 0.000 0.550 311 I N 1.129 121.623 120.570 -0.125 0.000 2.276 311 I HA 0.075 4.244 4.170 -0.002 0.000 0.290 311 I C 0.394 176.415 176.117 -0.160 0.000 1.109 311 I CA -0.475 60.739 61.300 -0.145 0.000 1.229 311 I CB 0.466 38.357 38.000 -0.181 0.000 1.452 311 I HN 0.004 nan 8.210 nan 0.000 0.497 312 K N 6.537 126.865 120.400 -0.119 0.000 2.379 312 K HA 0.212 4.531 4.320 -0.002 0.000 0.284 312 K C 0.573 177.092 176.600 -0.135 0.000 1.044 312 K CA -0.123 56.104 56.287 -0.100 0.000 0.974 312 K CB 1.607 34.080 32.500 -0.046 0.000 0.962 312 K HN 0.629 nan 8.250 nan 0.000 0.474 313 L N 1.219 122.362 121.223 -0.132 0.000 2.316 313 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 313 L C 0.506 177.464 176.870 0.146 0.000 1.070 313 L CA 0.595 55.356 54.840 -0.132 0.000 0.820 313 L CB -0.027 41.925 42.059 -0.178 0.000 0.992 313 L HN 0.750 nan 8.230 nan 0.000 0.466 314 D N 0.000 120.440 120.400 0.067 0.000 6.856 314 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 314 D CA 0.000 54.047 54.000 0.079 0.000 0.868 314 D CB 0.000 40.840 40.800 0.067 0.000 0.688 314 D HN 0.000 nan 8.370 nan 0.000 0.683