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 3no1_1_D DATA FIRST_RESID 20 DATA SEQUENCE LTITRIETIP XVAXXXXXXX XXXXXXXXRA TIVTRVHTDA GIIGEAYTGD DATA SEQUENCE EHETXFDIDR IIHEELAPTL IGQDAXAIER LWDSGYKVTF DILRDRRLGL DATA SEQUENCE VALAAVNTAI WDAVGKALKX PLWKLWGGYR NELPXIAIGG YYGEPLGSIA DATA SEQUENCE DEXHNYQELG LAGVKFKVGG LSAAEDAARI TAAREAAGDD FIICIDANQG DATA SEQUENCE YKPAVAVDLS RRIADLNIRW FEEPVEWHND KRSXRDVRYQ GSVPVCAGQT DATA SEQUENCE EFSASGCRDL XETGAIDVCN FDSSWSGGPT AWLRTAAIAT SYDVQXGHHE DATA SEQUENCE EPQVSTHLLA SQPHGTIAEC FHPDRDPFWW NXITNRPKLN NGTLTLSDRP DATA SEQUENCE GLGWDLNWDY IDQYR 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.864 176.870 -0.010 0.000 1.165 20 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 20 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 21 T N 3.677 118.230 114.554 -0.001 0.000 2.853 21 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 21 T C 0.585 175.294 174.700 0.016 0.000 0.978 21 T CA 0.309 62.413 62.100 0.005 0.000 1.152 21 T CB 0.211 69.084 68.868 0.008 0.000 0.914 21 T HN 0.289 nan 8.240 nan 0.000 0.539 22 I N 3.683 124.264 120.570 0.018 0.000 2.529 22 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 22 I C 1.764 177.909 176.117 0.047 0.000 1.082 22 I CA 0.315 61.636 61.300 0.034 0.000 1.406 22 I CB 1.241 39.258 38.000 0.029 0.000 1.405 22 I HN 0.850 nan 8.210 nan 0.000 0.548 23 T N 2.535 117.133 114.554 0.073 0.000 2.964 23 T HA 0.302 4.652 4.350 -0.000 0.000 0.249 23 T C 0.589 175.334 174.700 0.075 0.000 1.000 23 T CA -0.343 61.795 62.100 0.064 0.000 0.992 23 T CB 0.292 69.194 68.868 0.056 0.000 1.087 23 T HN 0.549 nan 8.240 nan 0.000 0.489 24 R N 0.173 120.753 120.500 0.132 0.000 2.594 24 R HA 0.520 4.859 4.340 -0.000 0.000 0.265 24 R C -2.115 174.327 176.300 0.237 0.000 1.070 24 R CA -0.791 55.399 56.100 0.150 0.000 0.909 24 R CB 1.449 31.788 30.300 0.065 0.000 1.243 24 R HN 0.114 nan 8.270 nan 0.000 0.455 25 I N 3.643 124.337 120.570 0.207 0.000 2.359 25 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 25 I C -0.223 176.082 176.117 0.314 0.000 1.018 25 I CA -0.220 61.202 61.300 0.202 0.000 1.173 25 I CB 1.258 39.322 38.000 0.107 0.000 1.326 25 I HN 0.671 nan 8.210 nan 0.000 0.462 26 E N 5.593 125.984 120.200 0.318 0.000 2.151 26 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 26 E C -0.806 175.969 176.600 0.291 0.000 0.936 26 E CA -0.406 56.199 56.400 0.342 0.000 0.777 26 E CB 1.430 31.359 29.700 0.381 0.000 1.108 26 E HN 0.612 nan 8.360 nan 0.000 0.401 27 T N 2.092 116.856 114.554 0.349 0.000 2.841 27 T HA 0.564 4.914 4.350 -0.000 0.000 0.283 27 T C -0.054 174.789 174.700 0.238 0.000 1.000 27 T CA -0.818 61.441 62.100 0.266 0.000 0.977 27 T CB 0.744 69.788 68.868 0.293 0.000 0.979 27 T HN 0.404 nan 8.240 nan 0.000 0.446 28 I N 3.824 124.504 120.570 0.183 0.000 2.502 28 I HA 0.320 4.489 4.170 -0.000 0.000 0.276 28 I C -2.511 173.673 176.117 0.111 0.000 1.057 28 I CA -2.354 59.047 61.300 0.168 0.000 1.163 28 I CB 1.548 39.666 38.000 0.196 0.000 1.288 28 I HN 0.390 nan 8.210 nan 0.000 0.479 49 A N 2.051 124.906 122.820 0.058 0.000 2.498 49 A HA 0.882 5.202 4.320 -0.000 0.000 0.298 49 A C -0.962 176.609 177.584 -0.021 0.000 1.075 49 A CA -0.242 51.842 52.037 0.079 0.000 0.714 49 A CB 2.291 21.204 19.000 -0.145 0.000 1.299 49 A HN 0.671 nan 8.150 nan 0.000 0.407 50 T N 0.151 114.584 114.554 -0.200 0.000 2.762 50 T HA 0.653 5.002 4.350 -0.000 0.000 0.301 50 T C -1.756 172.811 174.700 -0.221 0.000 1.299 50 T CA -0.341 61.566 62.100 -0.322 0.000 1.005 50 T CB 0.826 69.277 68.868 -0.696 0.000 1.377 50 T HN 0.612 nan 8.240 nan 0.000 0.504 51 I N 2.228 122.715 120.570 -0.140 0.000 2.466 51 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 51 I C -0.585 175.529 176.117 -0.005 0.000 1.026 51 I CA -1.094 60.171 61.300 -0.059 0.000 1.078 51 I CB 2.200 40.181 38.000 -0.032 0.000 1.249 51 I HN 0.300 nan 8.210 nan 0.000 0.429 52 V N 5.366 125.293 119.914 0.021 0.000 2.368 52 V HA 0.235 4.355 4.120 -0.000 0.000 0.266 52 V C 0.319 176.473 176.094 0.101 0.000 1.045 52 V CA -0.106 62.234 62.300 0.067 0.000 0.899 52 V CB 0.957 32.804 31.823 0.040 0.000 1.006 52 V HN 0.724 nan 8.190 nan 0.000 0.470 53 T N 6.757 121.366 114.554 0.092 0.000 2.829 53 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 53 T C -0.118 174.635 174.700 0.089 0.000 0.990 53 T CA -0.601 61.550 62.100 0.085 0.000 1.028 53 T CB 0.846 69.744 68.868 0.050 0.000 0.951 53 T HN 0.619 nan 8.240 nan 0.000 0.460 54 R N 1.762 122.315 120.500 0.088 0.000 2.532 54 R HA 0.592 4.931 4.340 -0.000 0.000 0.297 54 R C -1.443 174.823 176.300 -0.056 0.000 0.984 54 R CA -0.837 55.267 56.100 0.006 0.000 0.884 54 R CB 1.923 32.228 30.300 0.010 0.000 1.182 54 R HN 0.344 nan 8.270 nan 0.000 0.442 55 V N 4.345 124.198 119.914 -0.101 0.000 2.328 55 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 55 V C 0.131 176.144 176.094 -0.135 0.000 1.021 55 V CA -0.700 61.569 62.300 -0.051 0.000 0.838 55 V CB 0.820 32.639 31.823 -0.006 0.000 0.999 55 V HN 0.671 nan 8.190 nan 0.000 0.447 56 H N 3.019 122.118 119.070 0.049 0.000 2.525 56 H HA 0.529 5.085 4.556 -0.000 0.000 0.339 56 H C 0.353 175.695 175.328 0.023 0.000 1.109 56 H CA -0.103 55.967 56.048 0.036 0.000 1.352 56 H CB 2.076 31.860 29.762 0.035 0.000 1.461 56 H HN 0.710 nan 8.280 nan 0.000 0.533 57 T N -1.740 112.884 114.554 0.118 0.000 2.926 57 T HA 0.046 4.396 4.350 -0.000 0.000 0.289 57 T C 0.979 175.713 174.700 0.058 0.000 1.054 57 T CA -0.919 61.220 62.100 0.065 0.000 1.015 57 T CB 1.553 70.438 68.868 0.028 0.000 1.167 57 T HN 0.556 nan 8.240 nan 0.000 0.526 58 D N 0.251 120.672 120.400 0.035 0.000 2.350 58 D HA 0.070 4.710 4.640 -0.000 0.000 0.216 58 D C 0.941 177.253 176.300 0.020 0.000 0.968 58 D CA 0.276 54.291 54.000 0.025 0.000 0.894 58 D CB -0.550 40.259 40.800 0.015 0.000 0.909 58 D HN 0.755 nan 8.370 nan 0.000 0.520 59 A N 0.074 122.906 122.820 0.019 0.000 2.239 59 A HA 0.595 4.915 4.320 -0.000 0.000 0.303 59 A C 1.657 179.254 177.584 0.022 0.000 1.114 59 A CA -0.118 51.926 52.037 0.013 0.000 0.871 59 A CB 0.503 19.506 19.000 0.005 0.000 1.201 59 A HN 0.103 nan 8.150 nan 0.000 0.506 60 G N -0.642 108.168 108.800 0.017 0.000 2.559 60 G HA2 0.128 4.088 3.960 -0.000 0.000 0.216 60 G HA3 0.128 4.088 3.960 -0.000 0.000 0.216 60 G C 0.563 175.482 174.900 0.031 0.000 1.126 60 G CA 0.195 45.310 45.100 0.025 0.000 0.778 60 G HN 0.493 nan 8.290 nan 0.000 0.543 61 I N 1.250 121.832 120.570 0.019 0.000 2.683 61 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 61 I C -0.282 175.839 176.117 0.006 0.000 1.175 61 I CA -0.292 61.014 61.300 0.009 0.000 1.429 61 I CB 0.433 38.429 38.000 -0.006 0.000 1.371 61 I HN -0.141 nan 8.210 nan 0.000 0.569 62 I N 5.141 125.702 120.570 -0.015 0.000 2.439 62 I HA 0.357 4.527 4.170 -0.000 0.000 0.283 62 I C 0.652 176.731 176.117 -0.064 0.000 1.023 62 I CA -0.043 61.205 61.300 -0.087 0.000 1.100 62 I CB 1.716 39.650 38.000 -0.109 0.000 1.238 62 I HN 0.620 nan 8.210 nan 0.000 0.445 63 G N 5.424 114.182 108.800 -0.070 0.000 2.355 63 G HA2 0.570 4.530 3.960 -0.000 0.000 0.276 63 G HA3 0.570 4.530 3.960 -0.000 0.000 0.276 63 G C -0.487 174.409 174.900 -0.007 0.000 1.198 63 G CA -0.184 44.902 45.100 -0.023 0.000 0.876 63 G HN 0.677 nan 8.290 nan 0.000 0.478 64 E N 0.767 120.991 120.200 0.039 0.000 2.383 64 E HA 0.781 5.130 4.350 -0.000 0.000 0.275 64 E C -0.891 175.767 176.600 0.097 0.000 0.918 64 E CA -1.302 55.146 56.400 0.080 0.000 0.764 64 E CB 2.340 32.122 29.700 0.136 0.000 1.252 64 E HN 0.947 nan 8.360 nan 0.000 0.449 65 A N 1.088 123.968 122.820 0.099 0.000 2.586 65 A HA 0.459 4.779 4.320 -0.000 0.000 0.296 65 A C -1.988 175.639 177.584 0.072 0.000 1.040 65 A CA -0.984 51.096 52.037 0.072 0.000 0.701 65 A CB 0.523 19.550 19.000 0.045 0.000 1.277 65 A HN 0.760 nan 8.150 nan 0.000 0.413 66 Y N -0.378 119.917 120.300 -0.009 0.000 2.361 66 Y HA 0.892 5.442 4.550 -0.000 0.000 0.332 66 Y C 0.118 175.973 175.900 -0.077 0.000 1.101 66 Y CA -0.531 57.512 58.100 -0.095 0.000 1.137 66 Y CB 1.736 40.071 38.460 -0.209 0.000 1.207 66 Y HN 0.760 nan 8.280 nan 0.000 0.463 67 T N 2.544 117.132 114.554 0.057 0.000 2.916 67 T HA 0.630 4.980 4.350 -0.000 0.000 0.305 67 T C -0.160 174.543 174.700 0.004 0.000 1.119 67 T CA 0.282 62.382 62.100 0.001 0.000 1.008 67 T CB 0.695 69.567 68.868 0.007 0.000 1.129 67 T HN 1.809 nan 8.240 nan 0.000 0.480 68 G N 2.719 111.515 108.800 -0.006 0.000 2.877 68 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.279 68 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.279 68 G C -0.335 174.532 174.900 -0.055 0.000 1.431 68 G CA 0.394 45.463 45.100 -0.052 0.000 0.883 68 G HN 0.953 nan 8.290 nan 0.000 0.547 69 D N -0.395 119.947 120.400 -0.096 0.000 2.865 69 D HA 0.227 4.867 4.640 -0.000 0.000 0.347 69 D C 0.167 176.420 176.300 -0.078 0.000 1.498 69 D CA -0.225 53.736 54.000 -0.064 0.000 0.787 69 D CB 0.001 40.788 40.800 -0.022 0.000 1.190 69 D HN 0.369 nan 8.370 nan 0.000 0.445 70 E N 0.408 120.559 120.200 -0.081 0.000 2.324 70 E HA 0.059 4.409 4.350 -0.000 0.000 0.271 70 E C 0.381 176.997 176.600 0.026 0.000 1.028 70 E CA 0.163 56.541 56.400 -0.038 0.000 0.890 70 E CB 1.319 30.997 29.700 -0.037 0.000 1.004 70 E HN 0.556 nan 8.360 nan 0.000 0.431 71 H N 2.689 121.725 119.070 -0.057 0.000 2.320 71 H HA 0.053 4.609 4.556 -0.000 0.000 0.318 71 H C 0.853 176.165 175.328 -0.026 0.000 1.098 71 H CA -0.124 55.896 56.048 -0.046 0.000 1.569 71 H CB 0.724 30.474 29.762 -0.020 0.000 1.506 71 H HN 0.295 nan 8.280 nan 0.000 0.632 72 E N 1.085 121.289 120.200 0.007 0.000 2.401 72 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 72 E C 0.826 177.448 176.600 0.037 0.000 1.023 72 E CA 0.817 57.193 56.400 -0.039 0.000 0.859 72 E CB -0.029 29.649 29.700 -0.036 0.000 0.780 72 E HN 0.508 nan 8.360 nan 0.000 0.523 76 D N 1.486 121.994 120.400 0.180 0.000 2.144 76 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 76 D C 2.292 178.641 176.300 0.081 0.000 0.978 76 D CA 1.550 55.622 54.000 0.119 0.000 0.833 76 D CB 0.053 40.907 40.800 0.089 0.000 0.961 76 D HN 0.266 nan 8.370 nan 0.000 0.470 77 I N 0.895 121.496 120.570 0.052 0.000 2.202 77 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 77 I C 2.170 178.308 176.117 0.036 0.000 1.091 77 I CA 1.087 62.405 61.300 0.029 0.000 1.368 77 I CB -0.119 37.884 38.000 0.005 0.000 1.058 77 I HN -0.129 nan 8.210 nan 0.000 0.410 78 D N 0.726 121.160 120.400 0.057 0.000 2.158 78 D HA -0.258 4.382 4.640 -0.000 0.000 0.197 78 D C 2.282 178.686 176.300 0.173 0.000 0.995 78 D CA 1.345 55.414 54.000 0.115 0.000 0.846 78 D CB -0.015 40.891 40.800 0.178 0.000 0.941 78 D HN 0.083 nan 8.370 nan 0.000 0.456 79 R N -0.259 120.334 120.500 0.155 0.000 2.092 79 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 79 R C 2.370 178.727 176.300 0.094 0.000 1.119 79 R CA 0.982 57.168 56.100 0.144 0.000 0.970 79 R CB -0.186 30.184 30.300 0.118 0.000 0.864 79 R HN 0.270 nan 8.270 nan 0.000 0.440 80 I N 0.457 121.058 120.570 0.052 0.000 2.315 80 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 80 I C 2.134 178.241 176.117 -0.015 0.000 1.117 80 I CA 1.132 62.440 61.300 0.012 0.000 1.404 80 I CB -0.179 37.818 38.000 -0.005 0.000 1.071 80 I HN 0.230 nan 8.210 nan 0.000 0.419 81 I N 0.103 120.646 120.570 -0.044 0.000 2.142 81 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 81 I C 2.622 178.634 176.117 -0.175 0.000 1.078 81 I CA 1.452 62.667 61.300 -0.142 0.000 1.343 81 I CB -0.591 37.262 38.000 -0.244 0.000 1.046 81 I HN 0.316 nan 8.210 nan 0.000 0.405 82 H N 0.378 119.470 119.070 0.036 0.000 2.403 82 H HA -0.012 4.544 4.556 -0.000 0.000 0.298 82 H C 2.017 177.360 175.328 0.025 0.000 1.059 82 H CA 1.117 57.187 56.048 0.037 0.000 1.363 82 H CB 0.087 29.878 29.762 0.048 0.000 1.410 82 H HN 0.458 nan 8.280 nan 0.000 0.528 83 E N 0.511 120.788 120.200 0.128 0.000 2.060 83 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 83 E C 1.866 178.486 176.600 0.032 0.000 0.974 83 E CA 0.542 56.986 56.400 0.073 0.000 0.808 83 E CB 0.281 30.017 29.700 0.060 0.000 0.768 83 E HN 0.578 nan 8.360 nan 0.000 0.453 84 E N 0.439 120.645 120.200 0.009 0.000 2.127 84 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 84 E C 2.174 178.752 176.600 -0.037 0.000 0.964 84 E CA 0.386 56.773 56.400 -0.022 0.000 0.832 84 E CB 0.235 29.910 29.700 -0.042 0.000 0.790 84 E HN 0.144 nan 8.360 nan 0.000 0.465 85 L N 0.794 121.992 121.223 -0.042 0.000 2.145 85 L HA 0.099 4.439 4.340 -0.000 0.000 0.201 85 L C 2.632 179.487 176.870 -0.026 0.000 1.075 85 L CA 0.620 55.430 54.840 -0.050 0.000 0.773 85 L CB -0.371 41.647 42.059 -0.067 0.000 0.936 85 L HN 0.084 nan 8.230 nan 0.000 0.451 86 A N 0.908 123.722 122.820 -0.010 0.000 1.927 86 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 86 A C -0.182 177.417 177.584 0.026 0.000 1.185 86 A CA 1.918 53.969 52.037 0.023 0.000 0.639 86 A CB -1.818 17.228 19.000 0.078 0.000 0.820 86 A HN 0.270 nan 8.150 nan 0.000 0.451 87 P HA -0.090 nan 4.420 nan 0.000 0.222 87 P C 1.407 178.710 177.300 0.006 0.000 1.147 87 P CA 1.801 64.910 63.100 0.016 0.000 0.790 87 P CB -0.150 31.558 31.700 0.013 0.000 0.780 88 T N -4.951 109.600 114.554 -0.004 0.000 3.107 88 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 88 T C 1.326 176.025 174.700 -0.002 0.000 1.096 88 T CA 0.333 62.427 62.100 -0.009 0.000 1.012 88 T CB -0.620 68.232 68.868 -0.028 0.000 0.977 88 T HN 0.014 nan 8.240 nan 0.000 0.527 89 L N -0.304 120.922 121.223 0.004 0.000 2.526 89 L HA 0.512 4.852 4.340 -0.000 0.000 0.210 89 L C 0.841 177.721 176.870 0.017 0.000 1.048 89 L CA -0.328 54.518 54.840 0.009 0.000 0.852 89 L CB -0.027 42.038 42.059 0.010 0.000 1.128 89 L HN 0.134 nan 8.230 nan 0.000 0.482 90 I N 1.955 122.540 120.570 0.024 0.000 2.828 90 I HA -0.084 4.086 4.170 -0.000 0.000 0.292 90 I C 1.349 177.478 176.117 0.021 0.000 1.206 90 I CA 1.292 62.609 61.300 0.029 0.000 1.420 90 I CB -0.085 37.935 38.000 0.034 0.000 1.368 90 I HN 0.518 nan 8.210 nan 0.000 0.556 91 G N 3.953 112.765 108.800 0.020 0.000 2.175 91 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 91 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 91 G C 0.183 175.089 174.900 0.010 0.000 0.982 91 G CA -0.438 44.670 45.100 0.014 0.000 0.641 91 G HN 0.542 nan 8.290 nan 0.000 0.527 92 Q N 0.423 120.228 119.800 0.009 0.000 2.193 92 Q HA 0.502 4.842 4.340 -0.000 0.000 0.246 92 Q C -0.701 175.297 176.000 -0.003 0.000 0.959 92 Q CA -0.671 55.134 55.803 0.003 0.000 0.904 92 Q CB 1.252 29.992 28.738 0.003 0.000 1.238 92 Q HN 0.288 nan 8.270 nan 0.000 0.469 93 D N 0.464 120.858 120.400 -0.009 0.000 2.339 93 D HA 0.366 5.006 4.640 -0.000 0.000 0.241 93 D C -0.399 175.880 176.300 -0.035 0.000 1.183 93 D CA -0.153 53.836 54.000 -0.019 0.000 0.859 93 D CB 0.573 41.362 40.800 -0.018 0.000 1.067 93 D HN 0.545 nan 8.370 nan 0.000 0.484 97 I N 0.093 120.578 120.570 -0.141 0.000 2.194 97 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 97 I C 2.417 178.537 176.117 0.006 0.000 1.093 97 I CA 1.480 62.685 61.300 -0.158 0.000 1.355 97 I CB 0.005 37.750 38.000 -0.424 0.000 1.046 97 I HN 0.513 nan 8.210 nan 0.000 0.413 98 E N 0.560 120.771 120.200 0.018 0.000 2.110 98 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 98 E C 2.199 178.874 176.600 0.126 0.000 0.988 98 E CA 1.003 57.451 56.400 0.080 0.000 0.804 98 E CB -0.364 29.362 29.700 0.044 0.000 0.745 98 E HN 0.451 nan 8.360 nan 0.000 0.458 99 R N 0.551 121.095 120.500 0.073 0.000 2.073 99 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 99 R C 2.580 178.931 176.300 0.085 0.000 1.134 99 R CA 1.069 57.210 56.100 0.069 0.000 0.952 99 R CB -0.241 30.080 30.300 0.035 0.000 0.850 99 R HN 0.144 nan 8.270 nan 0.000 0.433 100 L N -1.286 119.983 121.223 0.077 0.000 2.056 100 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 100 L C 2.369 179.309 176.870 0.117 0.000 1.078 100 L CA 1.263 56.144 54.840 0.069 0.000 0.749 100 L CB -0.726 41.357 42.059 0.040 0.000 0.901 100 L HN 0.353 nan 8.230 nan 0.000 0.433 101 W N 1.827 123.131 121.300 0.006 0.000 2.335 101 W HA -0.265 4.395 4.660 -0.001 0.000 0.311 101 W C 2.323 178.872 176.519 0.051 0.000 1.213 101 W CA 2.115 59.486 57.345 0.042 0.000 1.274 101 W CB -0.147 29.346 29.460 0.055 0.000 1.148 101 W HN 0.247 nan 8.180 nan 0.000 0.498 102 D N -0.528 120.067 120.400 0.325 0.000 2.106 102 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 102 D C 2.356 178.684 176.300 0.047 0.000 0.997 102 D CA 2.814 56.933 54.000 0.198 0.000 0.834 102 D CB -0.408 40.496 40.800 0.175 0.000 0.956 102 D HN 0.160 nan 8.370 nan 0.000 0.448 103 S N -1.233 114.479 115.700 0.021 0.000 2.428 103 S HA 0.013 4.483 4.470 -0.000 0.000 0.230 103 S C 2.213 176.747 174.600 -0.110 0.000 1.014 103 S CA 0.881 59.064 58.200 -0.029 0.000 0.957 103 S CB -0.568 62.627 63.200 -0.009 0.000 0.784 103 S HN 0.316 nan 8.310 nan 0.000 0.499 104 G N -0.299 108.414 108.800 -0.145 0.000 2.511 104 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 104 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 104 G C 1.129 175.818 174.900 -0.351 0.000 1.133 104 G CA 0.394 45.361 45.100 -0.221 0.000 0.792 104 G HN 0.525 nan 8.290 nan 0.000 0.539 105 Y N 2.642 122.578 120.300 -0.607 0.000 2.256 105 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 105 Y C 2.757 178.180 175.900 -0.795 0.000 1.155 105 Y CA 1.776 59.430 58.100 -0.744 0.000 1.203 105 Y CB -0.043 38.003 38.460 -0.691 0.000 0.980 105 Y HN 0.389 nan 8.280 nan 0.000 0.530 106 K N -0.075 119.838 120.400 -0.812 0.000 2.362 106 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 106 K C 1.483 177.591 176.600 -0.820 0.000 1.045 106 K CA 1.663 57.236 56.287 -1.189 0.000 0.936 106 K CB -1.073 31.098 32.500 -0.549 0.000 0.747 106 K HN 0.355 nan 8.250 nan 0.000 0.467 107 V N -0.513 119.069 119.914 -0.553 0.000 3.380 107 V HA -0.065 4.055 4.120 -0.000 0.000 0.268 107 V C 1.940 177.847 176.094 -0.310 0.000 1.168 107 V CA 1.369 63.471 62.300 -0.331 0.000 1.156 107 V CB -0.810 30.875 31.823 -0.230 0.000 0.785 107 V HN 0.523 nan 8.190 nan 0.000 0.487 108 T N -4.502 109.759 114.554 -0.488 0.000 3.086 108 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 108 T C 1.298 175.956 174.700 -0.070 0.000 1.074 108 T CA 0.164 62.069 62.100 -0.326 0.000 0.988 108 T CB -0.339 68.223 68.868 -0.509 0.000 0.988 108 T HN 0.329 nan 8.240 nan 0.000 0.530 109 F N 1.999 121.786 119.950 -0.272 0.000 2.367 109 F HA 0.289 4.816 4.527 -0.000 0.000 0.298 109 F C 1.050 176.771 175.800 -0.132 0.000 1.094 109 F CA -1.141 56.746 58.000 -0.188 0.000 1.409 109 F CB -1.110 37.801 39.000 -0.147 0.000 1.064 109 F HN 0.220 nan 8.300 nan 0.000 0.528 110 D N 1.958 122.398 120.400 0.065 0.000 2.433 110 D HA -0.080 4.560 4.640 -0.000 0.000 0.274 110 D C 1.617 177.910 176.300 -0.011 0.000 1.344 110 D CA 0.186 54.196 54.000 0.016 0.000 0.989 110 D CB 0.034 40.828 40.800 -0.011 0.000 1.116 110 D HN 0.343 nan 8.370 nan 0.000 0.533 111 I N 0.632 121.194 120.570 -0.014 0.000 3.176 111 I HA -0.084 4.086 4.170 -0.000 0.000 0.275 111 I C 0.921 177.021 176.117 -0.029 0.000 1.298 111 I CA 0.570 61.850 61.300 -0.034 0.000 1.445 111 I CB -0.169 37.809 38.000 -0.035 0.000 1.075 111 I HN 0.290 nan 8.210 nan 0.000 0.482 112 L N 2.442 123.653 121.223 -0.019 0.000 2.791 112 L HA 0.367 4.707 4.340 -0.000 0.000 0.239 112 L C 0.465 177.327 176.870 -0.012 0.000 1.203 112 L CA -0.181 54.651 54.840 -0.014 0.000 1.002 112 L CB -0.418 41.637 42.059 -0.007 0.000 1.295 112 L HN 0.437 nan 8.230 nan 0.000 0.504 113 R N -2.352 118.136 120.500 -0.020 0.000 2.716 113 R HA 0.290 4.630 4.340 -0.000 0.000 0.271 113 R C -1.221 175.064 176.300 -0.025 0.000 1.028 113 R CA -0.983 55.109 56.100 -0.013 0.000 0.883 113 R CB 0.965 31.262 30.300 -0.004 0.000 1.250 113 R HN -0.234 nan 8.270 nan 0.000 0.465 114 D N 1.147 121.544 120.400 -0.005 0.000 2.531 114 D HA -0.038 4.602 4.640 -0.000 0.000 0.239 114 D C 0.630 176.915 176.300 -0.025 0.000 1.144 114 D CA 0.409 54.409 54.000 0.000 0.000 0.869 114 D CB 0.925 41.758 40.800 0.056 0.000 1.160 114 D HN 0.569 nan 8.370 nan 0.000 0.484 115 R N 3.182 123.613 120.500 -0.115 0.000 2.193 115 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 115 R C 1.732 178.020 176.300 -0.019 0.000 1.110 115 R CA 0.561 56.562 56.100 -0.165 0.000 0.988 115 R CB 0.225 30.258 30.300 -0.444 0.000 0.871 115 R HN 0.350 nan 8.270 nan 0.000 0.458 116 R N 0.492 121.063 120.500 0.118 0.000 2.152 116 R HA -0.109 4.230 4.340 -0.000 0.000 0.232 116 R C 2.135 178.549 176.300 0.190 0.000 1.117 116 R CA 0.887 57.143 56.100 0.260 0.000 0.981 116 R CB -0.569 29.968 30.300 0.396 0.000 0.870 116 R HN 0.326 nan 8.270 nan 0.000 0.451 117 L N -0.858 120.431 121.223 0.110 0.000 1.994 117 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 117 L C 2.511 179.408 176.870 0.045 0.000 1.071 117 L CA 1.755 56.639 54.840 0.073 0.000 0.745 117 L CB -1.103 40.982 42.059 0.044 0.000 0.892 117 L HN 0.262 nan 8.230 nan 0.000 0.431 118 G N -0.044 108.760 108.800 0.006 0.000 2.422 118 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 118 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 118 G C 1.553 176.443 174.900 -0.017 0.000 1.146 118 G CA 0.245 45.319 45.100 -0.044 0.000 0.769 118 G HN 0.079 nan 8.290 nan 0.000 0.547 119 L N 0.645 121.899 121.223 0.051 0.000 2.056 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 119 L C 3.121 180.082 176.870 0.153 0.000 1.078 119 L CA 0.904 55.820 54.840 0.126 0.000 0.749 119 L CB -1.141 41.045 42.059 0.212 0.000 0.901 119 L HN 0.119 nan 8.230 nan 0.000 0.433 120 V N 0.024 120.033 119.914 0.158 0.000 2.358 120 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 120 V C 2.792 178.934 176.094 0.079 0.000 1.047 120 V CA 1.394 63.776 62.300 0.136 0.000 1.035 120 V CB -0.923 30.973 31.823 0.121 0.000 0.658 120 V HN 0.438 nan 8.190 nan 0.000 0.452 121 A N -0.103 122.744 122.820 0.045 0.000 1.902 121 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 121 A C 2.163 179.753 177.584 0.010 0.000 1.181 121 A CA 2.080 54.123 52.037 0.010 0.000 0.623 121 A CB -0.575 18.415 19.000 -0.017 0.000 0.818 121 A HN 0.450 nan 8.150 nan 0.000 0.443 122 L N -0.362 120.866 121.223 0.008 0.000 2.093 122 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 122 L C 2.619 179.560 176.870 0.118 0.000 1.085 122 L CA 2.061 56.902 54.840 0.002 0.000 0.755 122 L CB -0.640 41.372 42.059 -0.079 0.000 0.904 122 L HN 0.330 nan 8.230 nan 0.000 0.435 123 A N -0.673 122.242 122.820 0.158 0.000 1.969 123 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 123 A C 2.433 180.112 177.584 0.158 0.000 1.169 123 A CA 1.476 53.636 52.037 0.205 0.000 0.635 123 A CB -0.984 18.128 19.000 0.187 0.000 0.810 123 A HN 0.548 nan 8.150 nan 0.000 0.445 124 A N -0.455 122.426 122.820 0.102 0.000 1.858 124 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 124 A C 2.216 179.851 177.584 0.085 0.000 1.190 124 A CA 1.872 53.953 52.037 0.073 0.000 0.617 124 A CB -0.964 18.057 19.000 0.034 0.000 0.827 124 A HN 0.390 nan 8.150 nan 0.000 0.443 125 V N 0.673 120.630 119.914 0.072 0.000 2.358 125 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 125 V C 2.400 178.572 176.094 0.129 0.000 1.047 125 V CA 2.244 64.586 62.300 0.069 0.000 1.035 125 V CB -1.137 30.703 31.823 0.028 0.000 0.658 125 V HN 0.748 nan 8.190 nan 0.000 0.452 126 N N 0.283 119.105 118.700 0.204 0.000 2.120 126 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 126 N C 1.784 177.536 175.510 0.402 0.000 1.024 126 N CA 2.159 55.405 53.050 0.326 0.000 0.852 126 N CB -0.262 38.523 38.487 0.497 0.000 1.003 126 N HN 0.442 nan 8.380 nan 0.000 0.424 127 T N -0.278 114.478 114.554 0.336 0.000 2.708 127 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 127 T C 1.861 176.719 174.700 0.263 0.000 1.037 127 T CA 1.345 63.643 62.100 0.330 0.000 1.146 127 T CB -0.654 68.328 68.868 0.191 0.000 0.865 127 T HN 0.428 nan 8.240 nan 0.000 0.435 128 A N 1.162 124.082 122.820 0.167 0.000 1.902 128 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 128 A C 2.302 179.943 177.584 0.094 0.000 1.181 128 A CA 1.220 53.321 52.037 0.107 0.000 0.623 128 A CB -0.809 18.233 19.000 0.069 0.000 0.818 128 A HN 0.523 nan 8.150 nan 0.000 0.443 129 I N -2.634 117.991 120.570 0.091 0.000 2.226 129 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 129 I C 2.442 178.567 176.117 0.013 0.000 1.100 129 I CA 1.326 62.633 61.300 0.012 0.000 1.374 129 I CB -0.342 37.630 38.000 -0.047 0.000 1.057 129 I HN 0.548 nan 8.210 nan 0.000 0.413 130 W N 1.315 122.661 121.300 0.077 0.000 2.363 130 W HA -0.250 4.410 4.660 -0.000 0.000 0.296 130 W C 2.302 178.774 176.519 -0.078 0.000 1.212 130 W CA 1.419 58.803 57.345 0.065 0.000 1.260 130 W CB -0.230 29.378 29.460 0.247 0.000 1.131 130 W HN 0.197 nan 8.180 nan 0.000 0.530 131 D N -0.365 120.129 120.400 0.158 0.000 2.144 131 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 131 D C 2.160 178.444 176.300 -0.026 0.000 0.978 131 D CA 1.831 55.827 54.000 -0.005 0.000 0.833 131 D CB -0.316 40.484 40.800 -0.000 0.000 0.961 131 D HN 0.002 nan 8.370 nan 0.000 0.470 132 A N -0.183 122.634 122.820 -0.004 0.000 1.898 132 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 132 A C 2.456 180.015 177.584 -0.042 0.000 1.181 132 A CA 1.494 53.515 52.037 -0.028 0.000 0.620 132 A CB -0.746 18.237 19.000 -0.028 0.000 0.819 132 A HN 0.211 nan 8.150 nan 0.000 0.442 133 V N -0.056 119.832 119.914 -0.042 0.000 2.427 133 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 133 V C 2.791 178.856 176.094 -0.050 0.000 1.051 133 V CA 1.757 64.025 62.300 -0.054 0.000 1.048 133 V CB -1.434 30.334 31.823 -0.092 0.000 0.666 133 V HN 0.603 nan 8.190 nan 0.000 0.456 134 G N 0.054 108.815 108.800 -0.064 0.000 2.446 134 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 134 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 134 G C 1.669 176.489 174.900 -0.132 0.000 1.168 134 G CA 0.934 45.945 45.100 -0.148 0.000 0.771 134 G HN 0.477 nan 8.290 nan 0.000 0.551 135 K N 0.580 120.917 120.400 -0.105 0.000 2.057 135 K HA 0.090 4.410 4.320 -0.000 0.000 0.207 135 K C 2.947 179.509 176.600 -0.063 0.000 1.049 135 K CA 0.939 57.177 56.287 -0.082 0.000 0.931 135 K CB -0.233 32.231 32.500 -0.060 0.000 0.714 135 K HN 0.260 nan 8.250 nan 0.000 0.440 136 A N 1.239 124.026 122.820 -0.055 0.000 1.940 136 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 136 A C 1.898 179.453 177.584 -0.049 0.000 1.176 136 A CA 1.336 53.346 52.037 -0.045 0.000 0.631 136 A CB -0.490 18.485 19.000 -0.042 0.000 0.814 136 A HN 0.197 nan 8.150 nan 0.000 0.446 137 L N -1.887 119.300 121.223 -0.060 0.000 2.592 137 L HA 0.110 4.450 4.340 -0.000 0.000 0.227 137 L C 0.095 176.919 176.870 -0.078 0.000 1.127 137 L CA -0.318 54.485 54.840 -0.062 0.000 0.884 137 L CB -0.284 41.738 42.059 -0.061 0.000 1.065 137 L HN 0.171 nan 8.230 nan 0.000 0.457 141 L N 0.642 121.429 121.223 -0.726 0.000 2.127 141 L HA -0.074 4.265 4.340 -0.000 0.000 0.211 141 L C 2.492 178.998 176.870 -0.605 0.000 1.089 141 L CA 1.650 55.843 54.840 -1.079 0.000 0.757 141 L CB -1.271 39.737 42.059 -1.752 0.000 0.899 141 L HN 0.686 nan 8.230 nan 0.000 0.434 142 W N -0.116 121.203 121.300 0.032 0.000 2.392 142 W HA -0.175 4.485 4.660 -0.000 0.000 0.279 142 W C 2.021 178.581 176.519 0.069 0.000 1.225 142 W CA 0.944 58.373 57.345 0.140 0.000 1.233 142 W CB -0.760 28.743 29.460 0.072 0.000 1.122 142 W HN 0.224 nan 8.180 nan 0.000 0.561 143 K N 0.780 120.723 120.400 -0.762 0.000 2.128 143 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 143 K C 2.283 178.708 176.600 -0.292 0.000 1.050 143 K CA 0.677 56.573 56.287 -0.651 0.000 0.966 143 K CB -0.333 31.470 32.500 -1.163 0.000 0.759 143 K HN 0.039 nan 8.250 nan 0.000 0.454 144 L N 0.604 121.601 121.223 -0.377 0.000 2.127 144 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 144 L C 1.267 178.119 176.870 -0.030 0.000 1.089 144 L CA 1.481 56.184 54.840 -0.228 0.000 0.757 144 L CB -0.330 41.531 42.059 -0.329 0.000 0.899 144 L HN 0.342 nan 8.230 nan 0.000 0.434 145 W N -0.478 120.760 121.300 -0.103 0.000 3.256 145 W HA 0.425 5.085 4.660 0.000 0.000 0.269 145 W C 1.573 178.108 176.519 0.025 0.000 1.310 145 W CA 0.627 57.920 57.345 -0.087 0.000 1.673 145 W CB -0.397 28.974 29.460 -0.147 0.000 1.115 145 W HN 0.430 nan 8.180 nan 0.000 0.686 146 G N -1.546 107.399 108.800 0.243 0.000 3.505 146 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.210 146 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.210 146 G C 0.945 175.989 174.900 0.240 0.000 1.047 146 G CA -0.207 45.031 45.100 0.230 0.000 0.884 146 G HN 0.475 nan 8.290 nan 0.000 0.434 147 G N -0.068 108.910 108.800 0.297 0.000 2.305 147 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 147 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 147 G C 0.774 175.909 174.900 0.392 0.000 1.036 147 G CA 1.192 46.524 45.100 0.388 0.000 0.887 147 G HN 1.517 nan 8.290 nan 0.000 0.505 148 Y N 0.734 121.191 120.300 0.262 0.000 2.145 148 Y HA 0.024 4.574 4.550 0.000 0.000 0.286 148 Y C 1.650 177.637 175.900 0.144 0.000 1.145 148 Y CA 2.317 60.525 58.100 0.179 0.000 1.148 148 Y CB 0.170 38.726 38.460 0.160 0.000 0.981 148 Y HN 0.786 nan 8.280 nan 0.000 0.507 149 R N -1.035 119.493 120.500 0.047 0.000 2.747 149 R HA 0.272 4.612 4.340 -0.000 0.000 0.272 149 R C -0.619 175.482 176.300 -0.330 0.000 1.032 149 R CA -0.185 55.812 56.100 -0.172 0.000 0.896 149 R CB 0.190 30.375 30.300 -0.192 0.000 1.253 149 R HN 0.130 nan 8.270 nan 0.000 0.461 150 N N -0.222 118.114 118.700 -0.607 0.000 2.170 150 N HA 0.032 4.772 4.740 -0.000 0.000 0.222 150 N C -0.915 174.206 175.510 -0.648 0.000 1.218 150 N CA -0.238 52.129 53.050 -1.138 0.000 0.889 150 N CB 0.646 38.209 38.487 -1.538 0.000 1.083 150 N HN 0.738 nan 8.380 nan 0.000 0.520 151 E N 0.685 120.666 120.200 -0.365 0.000 2.331 151 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 151 E C -1.439 175.078 176.600 -0.137 0.000 0.895 151 E CA -1.031 55.231 56.400 -0.230 0.000 0.753 151 E CB 1.876 31.471 29.700 -0.176 0.000 1.216 151 E HN 0.070 nan 8.360 nan 0.000 0.434 152 L N -0.984 120.175 121.223 -0.106 0.000 2.518 152 L HA 0.699 5.039 4.340 -0.000 0.000 0.257 152 L C -2.967 173.865 176.870 -0.063 0.000 0.980 152 L CA -2.246 52.557 54.840 -0.062 0.000 0.837 152 L CB 0.676 42.708 42.059 -0.046 0.000 1.410 152 L HN 0.424 nan 8.230 nan 0.000 0.410 156 A N 2.320 124.922 122.820 -0.365 0.000 2.340 156 A HA 0.875 5.194 4.320 -0.000 0.000 0.331 156 A C -0.880 176.489 177.584 -0.358 0.000 1.140 156 A CA -0.597 51.199 52.037 -0.400 0.000 0.801 156 A CB 1.150 19.741 19.000 -0.681 0.000 1.234 156 A HN 0.555 nan 8.150 nan 0.000 0.469 157 I N 2.437 122.856 120.570 -0.252 0.000 2.294 157 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 157 I C 0.953 176.977 176.117 -0.156 0.000 1.098 157 I CA 0.977 62.174 61.300 -0.172 0.000 1.277 157 I CB 0.792 38.728 38.000 -0.106 0.000 1.434 157 I HN 0.748 nan 8.210 nan 0.000 0.498 158 G N 2.773 111.417 108.800 -0.259 0.000 3.183 158 G HA2 0.570 4.530 3.960 -0.000 0.000 0.247 158 G HA3 0.570 4.530 3.960 -0.000 0.000 0.247 158 G C 0.416 174.940 174.900 -0.627 0.000 1.211 158 G CA -0.411 44.502 45.100 -0.311 0.000 0.835 158 G HN 0.854 nan 8.290 nan 0.000 0.604 159 G N -1.493 107.031 108.800 -0.459 0.000 2.221 159 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.265 159 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.265 159 G C -0.014 174.361 174.900 -0.875 0.000 1.041 159 G CA 0.484 45.020 45.100 -0.940 0.000 0.807 159 G HN 0.662 nan 8.290 nan 0.000 0.502 160 Y N -0.698 119.401 120.300 -0.335 0.000 2.497 160 Y HA 0.441 4.991 4.550 -0.000 0.000 0.334 160 Y C 1.246 177.002 175.900 -0.239 0.000 1.199 160 Y CA -0.685 57.264 58.100 -0.253 0.000 1.425 160 Y CB 0.258 38.669 38.460 -0.081 0.000 1.291 160 Y HN 0.261 nan 8.280 nan 0.000 0.562 161 Y N 0.813 121.165 120.300 0.086 0.000 2.511 161 Y HA 0.323 4.873 4.550 -0.000 0.000 0.332 161 Y C 1.357 177.285 175.900 0.047 0.000 1.177 161 Y CA 1.037 59.162 58.100 0.042 0.000 1.422 161 Y CB 0.472 38.955 38.460 0.039 0.000 1.271 161 Y HN 0.843 nan 8.280 nan 0.000 0.550 162 G N 0.333 109.245 108.800 0.188 0.000 2.238 162 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 162 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 162 G C 0.058 174.998 174.900 0.066 0.000 0.996 162 G CA -0.130 45.035 45.100 0.108 0.000 0.632 162 G HN 0.706 nan 8.290 nan 0.000 0.503 163 E N -0.943 119.292 120.200 0.059 0.000 2.416 163 E HA -0.182 4.168 4.350 -0.000 0.000 0.249 163 E C -1.045 175.562 176.600 0.012 0.000 1.124 163 E CA 1.033 57.449 56.400 0.027 0.000 0.732 163 E CB -1.758 27.954 29.700 0.020 0.000 1.286 163 E HN 0.602 nan 8.360 nan 0.000 0.394 164 P HA -0.100 nan 4.420 nan 0.000 0.225 164 P C 0.903 178.183 177.300 -0.034 0.000 1.148 164 P CA 0.804 63.902 63.100 -0.004 0.000 0.779 164 P CB 0.223 31.920 31.700 -0.005 0.000 0.780 165 L N -0.920 120.279 121.223 -0.041 0.000 3.062 165 L HA 0.467 4.806 4.340 -0.000 0.000 0.255 165 L C 1.102 177.903 176.870 -0.116 0.000 1.274 165 L CA 0.363 55.132 54.840 -0.119 0.000 1.047 165 L CB -0.082 41.873 42.059 -0.174 0.000 1.402 165 L HN 0.107 nan 8.230 nan 0.000 0.550 166 G N -0.591 108.167 108.800 -0.069 0.000 2.698 166 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.225 166 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.225 166 G C -0.002 174.869 174.900 -0.048 0.000 1.345 166 G CA -0.359 44.706 45.100 -0.059 0.000 0.871 166 G HN 0.495 nan 8.290 nan 0.000 0.540 167 S N -0.606 115.069 115.700 -0.043 0.000 2.596 167 S HA 0.467 4.937 4.470 -0.000 0.000 0.260 167 S C 1.913 176.484 174.600 -0.048 0.000 1.336 167 S CA 0.089 58.270 58.200 -0.031 0.000 0.993 167 S CB 0.613 63.796 63.200 -0.030 0.000 0.923 167 S HN 0.976 nan 8.310 nan 0.000 0.567 168 I N 1.354 121.914 120.570 -0.017 0.000 2.099 168 I HA -0.187 3.983 4.170 -0.000 0.000 0.239 168 I C 2.993 179.031 176.117 -0.133 0.000 1.066 168 I CA 1.996 63.294 61.300 -0.003 0.000 1.324 168 I CB -2.561 35.456 38.000 0.029 0.000 1.037 168 I HN 0.866 nan 8.210 nan 0.000 0.401 169 A N 0.946 123.655 122.820 -0.185 0.000 1.892 169 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 169 A C 2.012 179.292 177.584 -0.508 0.000 1.188 169 A CA 2.325 54.138 52.037 -0.374 0.000 0.631 169 A CB -0.803 18.056 19.000 -0.235 0.000 0.822 169 A HN 0.446 nan 8.150 nan 0.000 0.447 170 D N -0.201 120.060 120.400 -0.231 0.000 2.144 170 D HA -0.071 4.568 4.640 -0.000 0.000 0.199 170 D C 1.218 177.391 176.300 -0.210 0.000 0.984 170 D CA 0.837 54.755 54.000 -0.136 0.000 0.834 170 D CB -0.334 40.424 40.800 -0.071 0.000 0.955 170 D HN 0.746 nan 8.370 nan 0.000 0.465 174 N N 0.589 119.282 118.700 -0.011 0.000 2.149 174 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 174 N C 1.011 176.592 175.510 0.119 0.000 1.019 174 N CA 1.337 54.383 53.050 -0.007 0.000 0.857 174 N CB 0.088 38.511 38.487 -0.107 0.000 0.997 174 N HN 0.186 nan 8.380 nan 0.000 0.426 175 Y N 1.220 121.615 120.300 0.159 0.000 2.263 175 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 175 Y C 2.402 178.436 175.900 0.222 0.000 1.130 175 Y CA 0.710 58.946 58.100 0.226 0.000 1.179 175 Y CB -0.604 38.060 38.460 0.340 0.000 0.998 175 Y HN 0.175 nan 8.280 nan 0.000 0.532 176 Q N -0.215 119.759 119.800 0.290 0.000 2.167 176 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 176 Q C 1.993 178.083 176.000 0.150 0.000 0.970 176 Q CA 1.088 57.013 55.803 0.202 0.000 0.855 176 Q CB -0.082 28.670 28.738 0.024 0.000 0.911 176 Q HN 0.566 nan 8.270 nan 0.000 0.438 177 E N 0.588 120.861 120.200 0.122 0.000 2.106 177 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 177 E C 1.738 178.395 176.600 0.095 0.000 0.984 177 E CA 0.618 57.066 56.400 0.080 0.000 0.806 177 E CB 0.080 29.811 29.700 0.052 0.000 0.750 177 E HN 0.336 nan 8.360 nan 0.000 0.458 178 L N -0.263 121.042 121.223 0.135 0.000 2.622 178 L HA -0.001 4.339 4.340 -0.000 0.000 0.233 178 L C 1.305 178.276 176.870 0.168 0.000 1.156 178 L CA 0.544 55.462 54.840 0.130 0.000 0.866 178 L CB -0.122 42.020 42.059 0.139 0.000 0.980 178 L HN 0.301 nan 8.230 nan 0.000 0.448 179 G N 0.273 109.173 108.800 0.167 0.000 2.147 179 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 179 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 179 G C 0.148 175.145 174.900 0.162 0.000 1.005 179 G CA -0.213 44.977 45.100 0.150 0.000 0.713 179 G HN 0.225 nan 8.290 nan 0.000 0.515 180 L N -0.229 121.119 121.223 0.209 0.000 2.417 180 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 180 L C 1.939 178.869 176.870 0.099 0.000 1.158 180 L CA 0.102 55.029 54.840 0.144 0.000 0.819 180 L CB 1.042 43.188 42.059 0.145 0.000 1.112 180 L HN 0.214 nan 8.230 nan 0.000 0.458 181 A N 2.015 124.795 122.820 -0.067 0.000 2.119 181 A HA 0.407 4.727 4.320 -0.000 0.000 0.216 181 A C 0.915 178.158 177.584 -0.568 0.000 1.152 181 A CA 1.166 53.101 52.037 -0.170 0.000 0.708 181 A CB -0.296 18.608 19.000 -0.158 0.000 0.805 181 A HN 0.917 nan 8.150 nan 0.000 0.460 182 G N -2.651 105.639 108.800 -0.851 0.000 2.356 182 G HA2 0.437 4.396 3.960 -0.000 0.000 0.281 182 G HA3 0.437 4.396 3.960 -0.000 0.000 0.281 182 G C -1.422 172.971 174.900 -0.844 0.000 1.246 182 G CA 0.246 44.328 45.100 -1.697 0.000 0.889 182 G HN 0.990 nan 8.290 nan 0.000 0.486 183 V N -0.400 119.185 119.914 -0.548 0.000 3.114 183 V HA 0.838 4.958 4.120 -0.000 0.000 0.308 183 V C -1.206 174.784 176.094 -0.174 0.000 1.168 183 V CA -0.884 61.290 62.300 -0.211 0.000 1.015 183 V CB 2.122 34.046 31.823 0.168 0.000 1.050 183 V HN 0.896 nan 8.190 nan 0.000 0.433 184 K N 4.532 124.848 120.400 -0.139 0.000 2.414 184 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 184 K C -1.455 175.138 176.600 -0.011 0.000 1.037 184 K CA -0.491 55.741 56.287 -0.091 0.000 0.980 184 K CB 0.640 33.087 32.500 -0.088 0.000 1.280 184 K HN 0.582 nan 8.250 nan 0.000 0.451 185 F N 4.551 124.434 119.950 -0.112 0.000 2.472 185 F HA 0.185 4.712 4.527 -0.001 0.000 0.364 185 F C 0.239 175.976 175.800 -0.104 0.000 1.090 185 F CA -0.199 57.735 58.000 -0.110 0.000 1.188 185 F CB 0.576 39.528 39.000 -0.081 0.000 1.105 185 F HN 0.268 nan 8.300 nan 0.000 0.536 186 K N 5.695 125.757 120.400 -0.564 0.000 2.350 186 K HA 0.420 4.740 4.320 -0.000 0.000 0.279 186 K C -0.064 176.318 176.600 -0.362 0.000 1.027 186 K CA -0.053 56.007 56.287 -0.378 0.000 0.969 186 K CB 1.086 33.338 32.500 -0.414 0.000 0.954 186 K HN 0.546 nan 8.250 nan 0.000 0.474 187 V N -2.481 117.421 119.914 -0.019 0.000 3.089 187 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 187 V C 0.770 176.976 176.094 0.187 0.000 1.433 187 V CA -0.151 62.257 62.300 0.180 0.000 1.025 187 V CB 0.960 32.967 31.823 0.306 0.000 1.077 187 V HN 0.775 nan 8.190 nan 0.000 0.478 188 G N -0.980 107.798 108.800 -0.036 0.000 2.176 188 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.253 188 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.253 188 G C 0.930 175.657 174.900 -0.289 0.000 0.979 188 G CA 0.504 45.147 45.100 -0.762 0.000 0.641 188 G HN 2.066 nan 8.290 nan 0.000 0.530 189 G N -1.049 107.774 108.800 0.038 0.000 3.062 189 G HA2 0.566 4.526 3.960 -0.000 0.000 0.228 189 G HA3 0.566 4.526 3.960 -0.000 0.000 0.228 189 G C 0.236 175.068 174.900 -0.113 0.000 1.094 189 G CA 0.546 45.529 45.100 -0.195 0.000 0.782 189 G HN 0.429 nan 8.290 nan 0.000 0.541 190 L N 0.178 121.490 121.223 0.147 0.000 2.183 190 L HA 0.593 4.933 4.340 -0.000 0.000 0.253 190 L C 0.866 177.897 176.870 0.269 0.000 1.048 190 L CA -1.030 53.910 54.840 0.166 0.000 0.890 190 L CB 1.429 43.605 42.059 0.194 0.000 1.476 190 L HN 0.073 nan 8.230 nan 0.000 0.455 191 S N -0.445 115.356 115.700 0.168 0.000 2.606 191 S HA 0.376 4.846 4.470 -0.000 0.000 0.257 191 S C 1.131 175.789 174.600 0.096 0.000 1.327 191 S CA 0.128 58.401 58.200 0.122 0.000 0.984 191 S CB 0.519 63.763 63.200 0.072 0.000 0.941 191 S HN 0.738 nan 8.310 nan 0.000 0.576 192 A N 1.224 124.040 122.820 -0.006 0.000 1.902 192 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 192 A C 2.436 180.022 177.584 0.003 0.000 1.181 192 A CA 1.782 53.781 52.037 -0.063 0.000 0.623 192 A CB -1.743 17.196 19.000 -0.101 0.000 0.818 192 A HN 1.341 nan 8.150 nan 0.000 0.443 193 A N -0.489 122.341 122.820 0.017 0.000 1.902 193 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 193 A C 1.948 179.562 177.584 0.050 0.000 1.181 193 A CA 1.906 53.958 52.037 0.025 0.000 0.623 193 A CB -0.527 18.487 19.000 0.023 0.000 0.818 193 A HN 0.601 nan 8.150 nan 0.000 0.443 194 E N -0.051 120.195 120.200 0.076 0.000 2.012 194 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 194 E C 1.532 178.218 176.600 0.143 0.000 1.007 194 E CA 1.586 58.050 56.400 0.108 0.000 0.816 194 E CB -0.105 29.672 29.700 0.128 0.000 0.762 194 E HN 0.509 nan 8.360 nan 0.000 0.451 195 D N -0.431 120.083 120.400 0.189 0.000 2.218 195 D HA -0.120 4.519 4.640 -0.000 0.000 0.204 195 D C 1.695 178.077 176.300 0.137 0.000 0.976 195 D CA 1.041 55.182 54.000 0.235 0.000 0.853 195 D CB -0.134 40.876 40.800 0.349 0.000 0.939 195 D HN 0.236 nan 8.370 nan 0.000 0.481 196 A N 0.923 123.786 122.820 0.072 0.000 1.972 196 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 196 A C 2.286 179.871 177.584 0.003 0.000 1.169 196 A CA 1.820 53.865 52.037 0.013 0.000 0.635 196 A CB -0.339 18.659 19.000 -0.003 0.000 0.810 196 A HN 0.236 nan 8.150 nan 0.000 0.446 197 A N -0.193 122.644 122.820 0.030 0.000 1.930 197 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 197 A C 2.214 179.803 177.584 0.008 0.000 1.176 197 A CA 1.186 53.233 52.037 0.017 0.000 0.632 197 A CB -0.358 18.663 19.000 0.036 0.000 0.819 197 A HN 0.530 nan 8.150 nan 0.000 0.445 198 R N -0.236 120.300 120.500 0.061 0.000 2.081 198 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 198 R C 1.899 178.107 176.300 -0.154 0.000 1.131 198 R CA 1.444 57.592 56.100 0.080 0.000 0.960 198 R CB -0.428 30.050 30.300 0.297 0.000 0.856 198 R HN 0.428 nan 8.270 nan 0.000 0.436 199 I N 0.828 121.293 120.570 -0.174 0.000 2.163 199 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 199 I C 2.085 178.026 176.117 -0.294 0.000 1.085 199 I CA 1.681 62.758 61.300 -0.371 0.000 1.347 199 I CB -1.529 36.355 38.000 -0.194 0.000 1.044 199 I HN 0.180 nan 8.210 nan 0.000 0.408 200 T N 1.585 116.041 114.554 -0.163 0.000 2.720 200 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 200 T C 2.067 176.686 174.700 -0.136 0.000 1.037 200 T CA 1.677 63.704 62.100 -0.122 0.000 1.144 200 T CB -0.371 68.454 68.868 -0.071 0.000 0.864 200 T HN 0.480 nan 8.240 nan 0.000 0.444 201 A N 1.318 124.054 122.820 -0.140 0.000 1.972 201 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 201 A C 2.623 180.092 177.584 -0.192 0.000 1.169 201 A CA 1.807 53.766 52.037 -0.131 0.000 0.635 201 A CB -1.009 17.939 19.000 -0.086 0.000 0.810 201 A HN 0.521 nan 8.150 nan 0.000 0.446 202 A N -0.541 122.094 122.820 -0.308 0.000 1.873 202 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 202 A C 2.296 179.750 177.584 -0.218 0.000 1.186 202 A CA 1.377 53.209 52.037 -0.342 0.000 0.616 202 A CB -0.460 18.149 19.000 -0.652 0.000 0.823 202 A HN 0.404 nan 8.150 nan 0.000 0.442 203 R N -0.256 120.134 120.500 -0.183 0.000 2.070 203 R HA -0.104 4.235 4.340 -0.000 0.000 0.233 203 R C 2.094 178.338 176.300 -0.094 0.000 1.137 203 R CA 1.460 57.497 56.100 -0.106 0.000 0.945 203 R CB -0.592 29.654 30.300 -0.090 0.000 0.845 203 R HN 0.621 nan 8.270 nan 0.000 0.430 204 E N 0.402 120.544 120.200 -0.097 0.000 2.049 204 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 204 E C 1.921 178.476 176.600 -0.075 0.000 1.007 204 E CA 1.600 57.956 56.400 -0.073 0.000 0.809 204 E CB -0.222 29.439 29.700 -0.066 0.000 0.749 204 E HN 0.315 nan 8.360 nan 0.000 0.450 205 A N 1.259 124.008 122.820 -0.119 0.000 1.898 205 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 205 A C 2.377 179.876 177.584 -0.142 0.000 1.181 205 A CA 1.830 53.783 52.037 -0.141 0.000 0.620 205 A CB -0.409 18.411 19.000 -0.299 0.000 0.819 205 A HN 0.272 nan 8.150 nan 0.000 0.442 206 A N -1.498 121.189 122.820 -0.221 0.000 1.970 206 A HA 0.442 4.762 4.320 -0.000 0.000 0.216 206 A C 1.607 179.088 177.584 -0.173 0.000 1.170 206 A CA 1.627 53.467 52.037 -0.328 0.000 0.645 206 A CB -0.952 17.733 19.000 -0.524 0.000 0.816 206 A HN 2.148 nan 8.150 nan 0.000 0.447 207 G N -1.300 107.454 108.800 -0.077 0.000 2.631 207 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.504 207 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.504 207 G C -0.241 174.671 174.900 0.019 0.000 1.306 207 G CA 0.104 45.190 45.100 -0.023 0.000 0.897 207 G HN 0.070 nan 8.290 nan 0.000 0.520 208 D N 0.376 120.793 120.400 0.027 0.000 2.194 208 D HA 0.048 4.688 4.640 -0.000 0.000 0.204 208 D C 1.341 177.682 176.300 0.068 0.000 0.964 208 D CA 1.498 55.521 54.000 0.038 0.000 0.846 208 D CB -0.019 40.794 40.800 0.021 0.000 0.962 208 D HN 0.635 nan 8.370 nan 0.000 0.490 209 D N 0.199 120.650 120.400 0.085 0.000 2.563 209 D HA 0.111 4.751 4.640 -0.000 0.000 0.222 209 D C -0.778 175.653 176.300 0.219 0.000 1.145 209 D CA -0.477 53.585 54.000 0.104 0.000 1.001 209 D CB -0.553 40.292 40.800 0.075 0.000 1.049 209 D HN -0.086 nan 8.370 nan 0.000 0.515 210 F N 1.504 121.440 119.950 -0.024 0.000 2.639 210 F HA 0.281 4.808 4.527 -0.000 0.000 0.326 210 F C -1.485 174.280 175.800 -0.058 0.000 1.150 210 F CA -1.167 56.816 58.000 -0.028 0.000 1.057 210 F CB 1.033 40.023 39.000 -0.016 0.000 1.300 210 F HN -0.085 nan 8.300 nan 0.000 0.486 211 I N 6.397 126.709 120.570 -0.431 0.000 2.533 211 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 211 I C -0.285 175.598 176.117 -0.390 0.000 1.109 211 I CA 0.099 61.181 61.300 -0.364 0.000 1.412 211 I CB 0.326 38.089 38.000 -0.396 0.000 1.396 211 I HN 0.228 nan 8.210 nan 0.000 0.543 212 I N 6.574 127.004 120.570 -0.232 0.000 2.420 212 I HA 0.254 4.424 4.170 -0.000 0.000 0.282 212 I C -0.572 175.407 176.117 -0.230 0.000 1.019 212 I CA -0.147 61.049 61.300 -0.174 0.000 1.130 212 I CB 1.105 39.053 38.000 -0.086 0.000 1.262 212 I HN 0.503 nan 8.210 nan 0.000 0.454 213 C N 7.100 126.227 119.300 -0.288 0.000 2.397 213 C HA 0.721 5.181 4.460 -0.000 0.000 0.343 213 C C 0.401 175.336 174.990 -0.092 0.000 1.188 213 C CA -0.601 58.200 59.018 -0.362 0.000 1.992 213 C CB 1.741 29.040 27.740 -0.736 0.000 2.358 213 C HN 0.715 nan 8.230 nan 0.000 0.518 214 I N -0.138 120.451 120.570 0.032 0.000 2.689 214 I HA 0.708 4.878 4.170 -0.000 0.000 0.299 214 I C -1.329 174.959 176.117 0.285 0.000 1.059 214 I CA -0.142 61.239 61.300 0.136 0.000 1.055 214 I CB 2.044 40.057 38.000 0.021 0.000 1.243 214 I HN 0.384 nan 8.210 nan 0.000 0.425 215 D N 3.835 124.388 120.400 0.255 0.000 2.686 215 D HA 0.545 5.185 4.640 -0.000 0.000 0.249 215 D C 0.137 176.586 176.300 0.249 0.000 1.260 215 D CA -0.398 53.778 54.000 0.293 0.000 0.910 215 D CB 2.430 43.363 40.800 0.222 0.000 1.323 215 D HN 0.764 nan 8.370 nan 0.000 0.561 216 A N 3.551 126.551 122.820 0.300 0.000 2.238 216 A HA 0.089 4.409 4.320 -0.000 0.000 0.210 216 A C 0.849 178.465 177.584 0.054 0.000 1.179 216 A CA -0.050 52.068 52.037 0.134 0.000 0.827 216 A CB -0.207 18.868 19.000 0.124 0.000 0.856 216 A HN 0.710 nan 8.150 nan 0.000 0.488 217 N N 0.573 119.338 118.700 0.108 0.000 2.705 217 N HA -0.219 4.521 4.740 -0.000 0.000 0.255 217 N C -0.572 174.970 175.510 0.054 0.000 1.008 217 N CA 1.294 54.400 53.050 0.094 0.000 0.742 217 N CB -1.471 37.091 38.487 0.125 0.000 0.906 217 N HN 0.783 nan 8.380 nan 0.000 0.541 218 Q N -3.871 115.945 119.800 0.027 0.000 2.494 218 Q HA -0.233 4.107 4.340 -0.000 0.000 0.272 218 Q C 1.174 177.186 176.000 0.020 0.000 1.145 218 Q CA 0.978 56.796 55.803 0.026 0.000 0.943 218 Q CB -1.902 26.884 28.738 0.080 0.000 1.338 218 Q HN 0.675 nan 8.270 nan 0.000 0.492 219 G N -1.170 107.590 108.800 -0.065 0.000 2.595 219 G HA2 0.077 4.037 3.960 -0.000 0.000 0.213 219 G HA3 0.077 4.037 3.960 -0.000 0.000 0.213 219 G C 0.076 174.931 174.900 -0.076 0.000 1.141 219 G CA 0.150 45.179 45.100 -0.118 0.000 0.806 219 G HN 0.222 nan 8.290 nan 0.000 0.530 220 Y N 0.659 121.012 120.300 0.088 0.000 2.403 220 Y HA 0.524 5.074 4.550 -0.000 0.000 0.323 220 Y C 0.633 176.550 175.900 0.028 0.000 1.226 220 Y CA -1.382 56.763 58.100 0.075 0.000 1.235 220 Y CB 0.891 39.416 38.460 0.109 0.000 1.248 220 Y HN -0.261 nan 8.280 nan 0.000 0.489 221 K N 2.197 122.734 120.400 0.228 0.000 2.154 221 K HA 0.206 4.526 4.320 -0.000 0.000 0.264 221 K C -1.884 174.762 176.600 0.078 0.000 1.008 221 K CA -1.755 54.598 56.287 0.109 0.000 0.937 221 K CB 0.698 33.252 32.500 0.088 0.000 1.002 221 K HN 0.306 nan 8.250 nan 0.000 0.469 222 P HA -0.259 nan 4.420 nan 0.000 0.217 222 P C 1.039 178.342 177.300 0.004 0.000 1.162 222 P CA 2.028 65.127 63.100 -0.002 0.000 0.901 222 P CB 0.171 31.860 31.700 -0.019 0.000 0.793 223 A N -0.979 121.846 122.820 0.009 0.000 1.940 223 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 223 A C 2.306 179.881 177.584 -0.016 0.000 1.176 223 A CA 1.965 54.004 52.037 0.003 0.000 0.631 223 A CB -1.694 17.311 19.000 0.008 0.000 0.814 223 A HN 0.068 nan 8.150 nan 0.000 0.446 224 V N -0.350 119.547 119.914 -0.028 0.000 2.427 224 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 224 V C 3.003 178.958 176.094 -0.232 0.000 1.051 224 V CA 1.734 63.960 62.300 -0.124 0.000 1.048 224 V CB -1.223 30.533 31.823 -0.112 0.000 0.666 224 V HN 0.605 nan 8.190 nan 0.000 0.456 225 A N -0.028 122.724 122.820 -0.113 0.000 1.902 225 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 225 A C 2.405 180.063 177.584 0.123 0.000 1.181 225 A CA 2.000 54.060 52.037 0.037 0.000 0.623 225 A CB -0.675 18.358 19.000 0.056 0.000 0.818 225 A HN 0.320 nan 8.150 nan 0.000 0.443 226 V N 0.710 120.654 119.914 0.049 0.000 2.295 226 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 226 V C 2.465 178.584 176.094 0.042 0.000 1.049 226 V CA 2.371 64.707 62.300 0.060 0.000 1.024 226 V CB -0.758 31.084 31.823 0.032 0.000 0.648 226 V HN 0.659 nan 8.190 nan 0.000 0.447 227 D N 0.025 120.423 120.400 -0.002 0.000 2.106 227 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 227 D C 2.200 178.487 176.300 -0.023 0.000 0.997 227 D CA 1.617 55.605 54.000 -0.019 0.000 0.834 227 D CB -0.270 40.502 40.800 -0.046 0.000 0.956 227 D HN 0.325 nan 8.370 nan 0.000 0.448 228 L N 0.213 121.402 121.223 -0.057 0.000 1.989 228 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 228 L C 2.550 179.403 176.870 -0.028 0.000 1.071 228 L CA 1.864 56.663 54.840 -0.068 0.000 0.749 228 L CB -0.750 41.227 42.059 -0.136 0.000 0.890 228 L HN 0.109 nan 8.230 nan 0.000 0.431 229 S N -0.447 115.296 115.700 0.073 0.000 2.374 229 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 229 S C 2.008 176.636 174.600 0.047 0.000 1.037 229 S CA 1.602 59.860 58.200 0.097 0.000 1.024 229 S CB -0.160 63.195 63.200 0.259 0.000 0.861 229 S HN 0.423 nan 8.310 nan 0.000 0.456 230 R N 0.007 120.533 120.500 0.043 0.000 2.090 230 R HA 0.121 4.461 4.340 -0.000 0.000 0.228 230 R C 2.741 179.046 176.300 0.007 0.000 1.110 230 R CA 1.212 57.329 56.100 0.028 0.000 0.973 230 R CB -0.216 30.100 30.300 0.027 0.000 0.869 230 R HN 0.374 nan 8.270 nan 0.000 0.440 231 R N 0.835 121.332 120.500 -0.005 0.000 2.120 231 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 231 R C 1.946 178.232 176.300 -0.024 0.000 1.123 231 R CA 1.226 57.317 56.100 -0.015 0.000 0.975 231 R CB -0.180 30.108 30.300 -0.020 0.000 0.866 231 R HN 0.361 nan 8.270 nan 0.000 0.446 232 I N -3.204 117.345 120.570 -0.036 0.000 3.855 232 I HA 0.319 4.489 4.170 -0.000 0.000 0.327 232 I C 1.448 177.546 176.117 -0.032 0.000 1.359 232 I CA -0.030 61.240 61.300 -0.049 0.000 1.142 232 I CB 0.416 38.363 38.000 -0.088 0.000 1.041 232 I HN -0.131 nan 8.210 nan 0.000 0.403 233 A N 1.172 123.985 122.820 -0.011 0.000 2.076 233 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 233 A C 1.680 179.263 177.584 -0.000 0.000 1.160 233 A CA 1.656 53.695 52.037 0.003 0.000 0.653 233 A CB -0.387 18.621 19.000 0.014 0.000 0.801 233 A HN 0.533 nan 8.150 nan 0.000 0.455 234 D N -0.840 119.554 120.400 -0.010 0.000 2.369 234 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 234 D C 1.078 177.368 176.300 -0.018 0.000 1.077 234 D CA 0.145 54.139 54.000 -0.010 0.000 0.842 234 D CB 0.277 41.071 40.800 -0.009 0.000 0.947 234 D HN 0.450 nan 8.370 nan 0.000 0.509 235 L N 0.378 121.583 121.223 -0.029 0.000 2.611 235 L HA 0.099 4.439 4.340 -0.000 0.000 0.229 235 L C 0.265 177.114 176.870 -0.036 0.000 1.137 235 L CA -0.244 54.572 54.840 -0.041 0.000 0.901 235 L CB -0.670 41.349 42.059 -0.066 0.000 1.098 235 L HN -0.109 nan 8.230 nan 0.000 0.456 236 N N 1.711 120.398 118.700 -0.022 0.000 2.667 236 N HA -0.203 4.537 4.740 -0.000 0.000 0.263 236 N C -0.443 175.047 175.510 -0.032 0.000 1.038 236 N CA 0.228 53.268 53.050 -0.016 0.000 0.749 236 N CB -0.569 37.912 38.487 -0.011 0.000 0.892 236 N HN 0.102 nan 8.380 nan 0.000 0.546 237 I N 1.000 121.550 120.570 -0.033 0.000 2.441 237 I HA 0.109 4.278 4.170 -0.000 0.000 0.287 237 I C 1.861 177.960 176.117 -0.030 0.000 1.049 237 I CA -0.098 61.169 61.300 -0.054 0.000 1.381 237 I CB 1.300 39.264 38.000 -0.059 0.000 1.409 237 I HN 0.377 nan 8.210 nan 0.000 0.523 238 R N 6.648 127.085 120.500 -0.105 0.000 2.070 238 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 238 R C -0.512 175.859 176.300 0.119 0.000 1.137 238 R CA 1.702 57.742 56.100 -0.101 0.000 0.945 238 R CB 0.058 30.130 30.300 -0.379 0.000 0.845 238 R HN 0.754 nan 8.270 nan 0.000 0.430 239 W N -3.409 117.920 121.300 0.048 0.000 2.989 239 W HA 0.367 5.027 4.660 -0.000 0.000 0.344 239 W C -1.841 174.784 176.519 0.176 0.000 1.233 239 W CA -2.079 55.326 57.345 0.099 0.000 1.187 239 W CB 0.046 29.554 29.460 0.080 0.000 1.443 239 W HN -0.132 nan 8.180 nan 0.000 0.573 240 F N 2.862 123.071 119.950 0.432 0.000 2.382 240 F HA 0.401 4.927 4.527 -0.000 0.000 0.361 240 F C 0.105 176.058 175.800 0.255 0.000 1.109 240 F CA -0.856 57.323 58.000 0.298 0.000 1.031 240 F CB 0.966 40.075 39.000 0.181 0.000 1.234 240 F HN 0.573 nan 8.300 nan 0.000 0.445 241 E N 5.417 126.004 120.200 0.646 0.000 2.283 241 E HA 0.063 4.413 4.350 -0.000 0.000 0.278 241 E C -0.279 176.412 176.600 0.151 0.000 1.027 241 E CA -0.297 56.283 56.400 0.299 0.000 0.843 241 E CB 0.709 30.637 29.700 0.380 0.000 1.062 241 E HN 0.591 nan 8.360 nan 0.000 0.401 242 E N 3.489 123.685 120.200 -0.006 0.000 2.131 242 E HA -0.194 4.156 4.350 -0.000 0.000 0.166 242 E C -1.844 174.702 176.600 -0.090 0.000 1.514 242 E CA 0.102 56.467 56.400 -0.058 0.000 0.646 242 E CB -0.455 29.242 29.700 -0.006 0.000 1.051 242 E HN 0.544 nan 8.360 nan 0.000 0.315 243 P HA -0.110 nan 4.420 nan 0.000 0.219 243 P C 0.920 178.152 177.300 -0.114 0.000 1.150 243 P CA 1.274 64.118 63.100 -0.427 0.000 0.814 243 P CB 0.139 31.169 31.700 -1.118 0.000 0.787 244 V N -3.799 116.042 119.914 -0.123 0.000 3.019 244 V HA 0.471 4.591 4.120 -0.000 0.000 0.317 244 V C 0.108 176.159 176.094 -0.072 0.000 1.094 244 V CA -1.534 60.726 62.300 -0.067 0.000 1.000 244 V CB 1.316 33.070 31.823 -0.115 0.000 1.060 244 V HN -0.137 nan 8.190 nan 0.000 0.443 245 E N 2.341 122.493 120.200 -0.081 0.000 2.459 245 E HA -0.075 4.275 4.350 -0.000 0.000 0.264 245 E C 0.870 177.327 176.600 -0.239 0.000 1.055 245 E CA 0.718 57.059 56.400 -0.098 0.000 0.957 245 E CB 0.491 30.119 29.700 -0.120 0.000 0.952 245 E HN 0.931 nan 8.360 nan 0.000 0.448 246 W N 4.153 125.355 121.300 -0.163 0.000 2.354 246 W HA -0.286 4.376 4.660 0.004 0.000 0.315 246 W C 1.691 178.098 176.519 -0.186 0.000 1.206 246 W CA 1.785 59.042 57.345 -0.147 0.000 1.290 246 W CB -1.214 28.219 29.460 -0.045 0.000 1.152 246 W HN 0.835 nan 8.180 nan 0.000 0.489 247 H N 1.136 119.563 119.070 -1.072 0.000 2.357 247 H HA -0.209 4.346 4.556 -0.001 0.000 0.296 247 H C 1.143 176.262 175.328 -0.349 0.000 1.108 247 H CA 2.085 57.566 56.048 -0.946 0.000 1.273 247 H CB -1.193 27.830 29.762 -1.232 0.000 1.367 247 H HN 0.252 nan 8.280 nan 0.000 0.498 248 N N 0.323 118.654 118.700 -0.614 0.000 2.480 248 N HA 0.017 4.756 4.740 -0.000 0.000 0.281 248 N C 0.370 175.722 175.510 -0.263 0.000 1.381 248 N CA 0.235 53.121 53.050 -0.273 0.000 0.903 248 N CB 0.175 38.572 38.487 -0.150 0.000 1.274 248 N HN 0.462 nan 8.380 nan 0.000 0.505 249 D N 0.228 120.482 120.400 -0.243 0.000 2.123 249 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 249 D C 1.253 177.459 176.300 -0.157 0.000 0.992 249 D CA 1.436 55.324 54.000 -0.187 0.000 0.833 249 D CB 0.015 40.737 40.800 -0.130 0.000 0.954 249 D HN 0.280 nan 8.370 nan 0.000 0.455 250 K N 0.297 120.619 120.400 -0.131 0.000 1.987 250 K HA -0.135 4.185 4.320 -0.000 0.000 0.216 250 K C 2.592 179.113 176.600 -0.131 0.000 1.051 250 K CA 1.651 57.861 56.287 -0.129 0.000 0.942 250 K CB -0.190 32.248 32.500 -0.103 0.000 0.722 250 K HN 0.141 nan 8.250 nan 0.000 0.444 251 R N 0.790 121.226 120.500 -0.108 0.000 2.075 251 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 251 R C 1.465 177.701 176.300 -0.106 0.000 1.126 251 R CA 0.435 56.480 56.100 -0.091 0.000 0.963 251 R CB -0.163 30.101 30.300 -0.060 0.000 0.858 251 R HN 0.061 nan 8.270 nan 0.000 0.435 255 D N 1.210 121.496 120.400 -0.191 0.000 2.183 255 D HA 0.006 4.646 4.640 -0.000 0.000 0.203 255 D C 1.818 178.076 176.300 -0.070 0.000 0.969 255 D CA 1.199 55.153 54.000 -0.077 0.000 0.842 255 D CB 0.242 41.026 40.800 -0.028 0.000 0.957 255 D HN 0.065 nan 8.370 nan 0.000 0.484 256 V N 0.938 120.785 119.914 -0.112 0.000 2.427 256 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 256 V C 2.536 178.597 176.094 -0.056 0.000 1.051 256 V CA 1.321 63.576 62.300 -0.076 0.000 1.048 256 V CB -0.340 31.392 31.823 -0.152 0.000 0.666 256 V HN 0.114 nan 8.190 nan 0.000 0.456 257 R N -0.839 119.565 120.500 -0.160 0.000 2.070 257 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 257 R C 2.345 178.634 176.300 -0.017 0.000 1.137 257 R CA 2.062 58.065 56.100 -0.163 0.000 0.945 257 R CB -0.263 29.799 30.300 -0.397 0.000 0.845 257 R HN 0.516 nan 8.270 nan 0.000 0.430 258 Y N 0.184 120.489 120.300 0.008 0.000 2.365 258 Y HA 0.046 4.596 4.550 -0.001 0.000 0.293 258 Y C 2.124 178.033 175.900 0.016 0.000 1.119 258 Y CA 0.610 58.717 58.100 0.011 0.000 1.203 258 Y CB -0.265 38.196 38.460 0.003 0.000 1.026 258 Y HN 0.171 nan 8.280 nan 0.000 0.549 259 Q N -0.376 119.518 119.800 0.158 0.000 2.354 259 Q HA 0.130 4.470 4.340 -0.000 0.000 0.203 259 Q C 1.577 177.628 176.000 0.085 0.000 0.933 259 Q CA 0.481 56.344 55.803 0.100 0.000 0.901 259 Q CB 0.052 28.831 28.738 0.069 0.000 1.007 259 Q HN 0.417 nan 8.270 nan 0.000 0.495 260 G N -0.337 108.517 108.800 0.090 0.000 2.504 260 G HA2 0.170 4.130 3.960 -0.000 0.000 0.257 260 G HA3 0.170 4.130 3.960 -0.000 0.000 0.257 260 G C 0.303 175.263 174.900 0.101 0.000 1.451 260 G CA -0.266 44.894 45.100 0.101 0.000 1.059 260 G HN 0.116 nan 8.290 nan 0.000 0.550 261 S N -1.571 114.194 115.700 0.108 0.000 2.787 261 S HA 0.306 4.776 4.470 -0.000 0.000 0.255 261 S C -0.243 174.419 174.600 0.103 0.000 1.051 261 S CA -0.211 58.044 58.200 0.091 0.000 1.124 261 S CB 0.903 64.142 63.200 0.064 0.000 1.104 261 S HN 0.325 nan 8.310 nan 0.000 0.623 262 V N 3.025 123.024 119.914 0.143 0.000 2.680 262 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 262 V C -2.726 173.484 176.094 0.194 0.000 1.052 262 V CA -2.349 60.051 62.300 0.168 0.000 0.908 262 V CB 1.528 33.468 31.823 0.196 0.000 1.001 262 V HN -0.016 nan 8.190 nan 0.000 0.431 263 P HA 0.178 nan 4.420 nan 0.000 0.268 263 P C -0.768 176.650 177.300 0.196 0.000 1.205 263 P CA 0.072 63.276 63.100 0.174 0.000 0.771 263 P CB 0.550 32.373 31.700 0.205 0.000 0.858 264 V N 3.349 123.301 119.914 0.063 0.000 2.532 264 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 264 V C 0.100 176.105 176.094 -0.150 0.000 1.041 264 V CA -0.245 62.049 62.300 -0.011 0.000 0.926 264 V CB 1.745 33.502 31.823 -0.110 0.000 0.992 264 V HN 0.728 nan 8.190 nan 0.000 0.457 265 C N 4.593 123.757 119.300 -0.226 0.000 2.547 265 C HA 0.992 5.452 4.460 -0.000 0.000 0.313 265 C C -0.039 174.780 174.990 -0.285 0.000 1.191 265 C CA 0.314 59.060 59.018 -0.452 0.000 1.474 265 C CB 0.341 27.411 27.740 -1.118 0.000 2.081 265 C HN 1.282 nan 8.230 nan 0.000 0.476 266 A N 2.991 125.649 122.820 -0.269 0.000 2.511 266 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 266 A C 0.265 177.746 177.584 -0.173 0.000 1.098 266 A CA 0.191 52.118 52.037 -0.183 0.000 0.643 266 A CB 0.311 19.209 19.000 -0.170 0.000 1.302 266 A HN 2.473 nan 8.150 nan 0.000 0.446 267 G N -1.119 107.600 108.800 -0.135 0.000 2.705 267 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.193 267 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.193 267 G C 0.974 175.853 174.900 -0.035 0.000 1.015 267 G CA 1.082 46.130 45.100 -0.086 0.000 0.743 267 G HN 1.544 nan 8.290 nan 0.000 0.476 268 Q N 0.311 120.052 119.800 -0.099 0.000 2.291 268 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 268 Q C 1.743 177.460 176.000 -0.472 0.000 0.976 268 Q CA 2.065 57.754 55.803 -0.190 0.000 0.875 268 Q CB -0.504 28.137 28.738 -0.162 0.000 0.927 268 Q HN 0.374 nan 8.270 nan 0.000 0.450 269 T N 0.472 114.770 114.554 -0.425 0.000 3.081 269 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 269 T C 0.074 174.360 174.700 -0.690 0.000 1.100 269 T CA -0.050 61.673 62.100 -0.628 0.000 1.038 269 T CB 0.174 68.807 68.868 -0.393 0.000 0.962 269 T HN 0.243 nan 8.240 nan 0.000 0.516 270 E N 0.783 120.742 120.200 -0.403 0.000 2.392 270 E HA 0.207 4.557 4.350 -0.000 0.000 0.259 270 E C 0.076 176.510 176.600 -0.277 0.000 1.108 270 E CA -0.196 56.042 56.400 -0.271 0.000 0.916 270 E CB 0.481 30.143 29.700 -0.063 0.000 0.989 270 E HN 0.232 nan 8.360 nan 0.000 0.432 271 F N -0.261 119.718 119.950 0.048 0.000 2.714 271 F HA 0.018 4.544 4.527 -0.001 0.000 0.294 271 F C 1.243 177.212 175.800 0.282 0.000 1.120 271 F CA 0.092 58.139 58.000 0.078 0.000 1.398 271 F CB 0.409 39.426 39.000 0.029 0.000 1.120 271 F HN 0.298 nan 8.300 nan 0.000 0.589 272 S N -1.673 114.292 115.700 0.443 0.000 2.672 272 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 272 S C 0.633 175.147 174.600 -0.144 0.000 1.171 272 S CA -0.362 58.048 58.200 0.350 0.000 0.817 272 S CB 1.015 64.401 63.200 0.311 0.000 1.150 272 S HN -0.049 nan 8.310 nan 0.000 0.478 273 A N 1.220 123.913 122.820 -0.210 0.000 1.969 273 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 273 A C 2.133 179.555 177.584 -0.270 0.000 1.169 273 A CA 2.032 53.815 52.037 -0.424 0.000 0.635 273 A CB -1.512 17.325 19.000 -0.272 0.000 0.810 273 A HN 0.841 nan 8.150 nan 0.000 0.445 274 S N -0.265 115.367 115.700 -0.113 0.000 2.370 274 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 274 S C 2.078 176.621 174.600 -0.095 0.000 1.033 274 S CA 1.244 59.403 58.200 -0.069 0.000 1.011 274 S CB -0.683 62.523 63.200 0.010 0.000 0.852 274 S HN 0.770 nan 8.310 nan 0.000 0.457 275 G N 0.278 109.030 108.800 -0.080 0.000 2.422 275 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 275 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 275 G C 1.537 176.327 174.900 -0.185 0.000 1.146 275 G CA 1.129 46.178 45.100 -0.086 0.000 0.769 275 G HN 0.576 nan 8.290 nan 0.000 0.547 276 C N 0.061 119.178 119.300 -0.305 0.000 2.435 276 C HA 0.117 4.577 4.460 -0.000 0.000 0.279 276 C C 2.800 177.580 174.990 -0.350 0.000 1.321 276 C CA 0.598 59.391 59.018 -0.375 0.000 1.752 276 C CB -0.587 26.801 27.740 -0.587 0.000 1.959 276 C HN 0.440 nan 8.230 nan 0.000 0.500 277 R N 1.599 121.917 120.500 -0.303 0.000 2.096 277 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 277 R C 1.397 177.538 176.300 -0.265 0.000 1.127 277 R CA 1.900 57.835 56.100 -0.275 0.000 0.968 277 R CB -0.828 29.386 30.300 -0.144 0.000 0.861 277 R HN 0.449 nan 8.270 nan 0.000 0.440 278 D N 0.790 121.078 120.400 -0.186 0.000 2.117 278 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 278 D C 0.982 177.172 176.300 -0.183 0.000 0.987 278 D CA 0.393 54.309 54.000 -0.141 0.000 0.829 278 D CB -0.286 40.459 40.800 -0.092 0.000 0.961 278 D HN 0.040 nan 8.370 nan 0.000 0.460 282 T N -0.021 114.487 114.554 -0.077 0.000 3.035 282 T HA 0.263 4.613 4.350 -0.000 0.000 0.268 282 T C 1.398 176.080 174.700 -0.031 0.000 1.109 282 T CA 1.116 63.187 62.100 -0.047 0.000 1.119 282 T CB -0.127 68.691 68.868 -0.083 0.000 0.900 282 T HN 0.607 nan 8.240 nan 0.000 0.503 283 G N 0.830 109.599 108.800 -0.052 0.000 2.160 283 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 283 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 283 G C 0.801 175.593 174.900 -0.180 0.000 1.022 283 G CA 0.244 45.333 45.100 -0.019 0.000 0.741 283 G HN 0.690 nan 8.290 nan 0.000 0.508 284 A N -0.693 122.007 122.820 -0.199 0.000 2.123 284 A HA 0.635 4.955 4.320 -0.000 0.000 0.214 284 A C 1.227 178.670 177.584 -0.235 0.000 1.152 284 A CA 1.402 53.293 52.037 -0.244 0.000 0.728 284 A CB -0.149 18.727 19.000 -0.206 0.000 0.814 284 A HN 1.613 nan 8.150 nan 0.000 0.464 285 I N -5.864 114.582 120.570 -0.206 0.000 2.865 285 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 285 I C -0.733 175.298 176.117 -0.143 0.000 1.140 285 I CA -0.830 60.355 61.300 -0.191 0.000 1.021 285 I CB 1.871 39.736 38.000 -0.224 0.000 1.233 285 I HN -0.163 nan 8.210 nan 0.000 0.427 286 D N 2.546 122.871 120.400 -0.125 0.000 2.380 286 D HA 0.180 4.820 4.640 -0.000 0.000 0.212 286 D C 0.204 176.436 176.300 -0.114 0.000 1.021 286 D CA 1.147 55.106 54.000 -0.067 0.000 0.884 286 D CB 1.502 42.299 40.800 -0.005 0.000 1.001 286 D HN 0.321 nan 8.370 nan 0.000 0.506 287 V N 0.850 120.626 119.914 -0.231 0.000 2.841 287 V HA 0.264 4.384 4.120 -0.000 0.000 0.310 287 V C -0.568 175.305 176.094 -0.368 0.000 1.090 287 V CA -1.060 61.039 62.300 -0.334 0.000 0.930 287 V CB 2.652 34.105 31.823 -0.617 0.000 1.014 287 V HN 0.102 nan 8.190 nan 0.000 0.425 288 C N 4.785 123.904 119.300 -0.302 0.000 2.298 288 C HA 0.582 5.042 4.460 -0.000 0.000 0.323 288 C C 0.708 175.584 174.990 -0.190 0.000 1.284 288 C CA -0.507 58.354 59.018 -0.262 0.000 1.577 288 C CB 0.214 27.789 27.740 -0.275 0.000 2.249 288 C HN 1.001 nan 8.230 nan 0.000 0.497 289 N N 4.377 122.996 118.700 -0.135 0.000 2.458 289 N HA 0.082 4.822 4.740 -0.000 0.000 0.274 289 N C -0.357 175.196 175.510 0.073 0.000 1.242 289 N CA -0.599 52.452 53.050 0.001 0.000 0.904 289 N CB -0.352 38.130 38.487 -0.007 0.000 1.206 289 N HN 0.589 nan 8.380 nan 0.000 0.510 290 F N 2.100 121.974 119.950 -0.127 0.000 2.604 290 F HA -0.024 4.503 4.527 -0.000 0.000 0.390 290 F C 0.413 176.173 175.800 -0.066 0.000 1.053 290 F CA 0.099 58.026 58.000 -0.121 0.000 1.256 290 F CB 0.443 39.310 39.000 -0.221 0.000 0.996 290 F HN 0.130 nan 8.300 nan 0.000 0.564 291 D N 3.962 124.092 120.400 -0.449 0.000 2.412 291 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 291 D C 1.002 177.094 176.300 -0.346 0.000 1.093 291 D CA 0.271 54.003 54.000 -0.448 0.000 0.850 291 D CB 1.129 41.968 40.800 0.065 0.000 1.046 291 D HN 0.544 nan 8.370 nan 0.000 0.507 292 S N 2.234 117.884 115.700 -0.083 0.000 2.370 292 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 292 S C 1.856 176.522 174.600 0.110 0.000 1.033 292 S CA 1.466 59.715 58.200 0.081 0.000 1.011 292 S CB -0.549 62.745 63.200 0.157 0.000 0.852 292 S HN 0.431 nan 8.310 nan 0.000 0.457 293 S N -1.258 114.534 115.700 0.153 0.000 2.507 293 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 293 S C 1.288 175.994 174.600 0.176 0.000 0.988 293 S CA 0.363 58.643 58.200 0.133 0.000 0.944 293 S CB -0.617 62.635 63.200 0.087 0.000 0.762 293 S HN 0.749 nan 8.310 nan 0.000 0.526 294 W N 2.260 123.536 121.300 -0.040 0.000 3.013 294 W HA 0.469 5.129 4.660 0.000 0.000 0.280 294 W C 0.047 176.542 176.519 -0.041 0.000 1.249 294 W CA -0.453 56.862 57.345 -0.049 0.000 1.577 294 W CB 0.120 29.508 29.460 -0.120 0.000 1.057 294 W HN 0.294 nan 8.180 nan 0.000 0.613 295 S N -0.468 115.294 115.700 0.104 0.000 2.617 295 S HA 0.460 4.929 4.470 -0.000 0.000 0.237 295 S C 0.734 175.512 174.600 0.297 0.000 1.142 295 S CA 0.102 58.362 58.200 0.100 0.000 1.167 295 S CB 0.391 63.452 63.200 -0.233 0.000 1.068 295 S HN 0.261 nan 8.310 nan 0.000 0.470 296 G N 0.752 109.751 108.800 0.332 0.000 2.176 296 G HA2 0.211 4.171 3.960 -0.000 0.000 0.232 296 G HA3 0.211 4.171 3.960 -0.000 0.000 0.232 296 G C 0.689 175.945 174.900 0.593 0.000 0.986 296 G CA -0.092 45.320 45.100 0.520 0.000 0.643 296 G HN 1.683 nan 8.290 nan 0.000 0.522 297 G N -0.867 108.155 108.800 0.371 0.000 2.760 297 G HA2 0.131 4.091 3.960 -0.000 0.000 0.246 297 G HA3 0.131 4.091 3.960 -0.000 0.000 0.246 297 G C -0.942 174.103 174.900 0.241 0.000 1.359 297 G CA 0.226 45.516 45.100 0.316 0.000 0.861 297 G HN 0.566 nan 8.290 nan 0.000 0.541 298 P HA -0.071 nan 4.420 nan 0.000 0.216 298 P C 2.133 179.358 177.300 -0.125 0.000 1.150 298 P CA 2.589 65.559 63.100 -0.217 0.000 0.843 298 P CB -0.095 31.210 31.700 -0.658 0.000 0.787 299 T N -0.867 113.744 114.554 0.095 0.000 2.720 299 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 299 T C 1.815 176.374 174.700 -0.236 0.000 1.037 299 T CA 1.777 63.841 62.100 -0.059 0.000 1.144 299 T CB -0.854 67.858 68.868 -0.260 0.000 0.864 299 T HN 0.080 nan 8.240 nan 0.000 0.444 300 A N -0.028 122.735 122.820 -0.095 0.000 1.872 300 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 300 A C 2.051 179.774 177.584 0.231 0.000 1.187 300 A CA 1.268 53.344 52.037 0.066 0.000 0.614 300 A CB -1.128 18.131 19.000 0.431 0.000 0.826 300 A HN 0.691 nan 8.150 nan 0.000 0.442 301 W N 0.685 122.068 121.300 0.138 0.000 2.338 301 W HA -0.151 4.509 4.660 0.000 0.000 0.304 301 W C 1.707 178.196 176.519 -0.050 0.000 1.212 301 W CA 1.875 59.319 57.345 0.164 0.000 1.264 301 W CB -0.163 29.321 29.460 0.041 0.000 1.142 301 W HN 0.255 nan 8.180 nan 0.000 0.512 302 L N 0.183 121.494 121.223 0.148 0.000 2.201 302 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 302 L C 2.540 179.335 176.870 -0.126 0.000 1.105 302 L CA 1.184 56.017 54.840 -0.012 0.000 0.775 302 L CB -0.700 41.268 42.059 -0.151 0.000 0.913 302 L HN -0.036 nan 8.230 nan 0.000 0.440 303 R N -0.809 119.603 120.500 -0.147 0.000 2.073 303 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 303 R C 2.290 178.453 176.300 -0.227 0.000 1.120 303 R CA 1.699 57.697 56.100 -0.170 0.000 0.967 303 R CB -0.499 29.689 30.300 -0.186 0.000 0.862 303 R HN 0.259 nan 8.270 nan 0.000 0.436 304 T N 0.941 115.294 114.554 -0.334 0.000 2.788 304 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 304 T C 1.922 176.361 174.700 -0.435 0.000 1.044 304 T CA 1.381 63.197 62.100 -0.474 0.000 1.139 304 T CB -0.195 68.223 68.868 -0.750 0.000 0.867 304 T HN 0.361 nan 8.240 nan 0.000 0.454 305 A N 1.449 123.958 122.820 -0.518 0.000 1.902 305 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 305 A C 2.650 180.214 177.584 -0.033 0.000 1.181 305 A CA 1.796 53.622 52.037 -0.350 0.000 0.623 305 A CB -1.091 17.643 19.000 -0.444 0.000 0.818 305 A HN 0.502 nan 8.150 nan 0.000 0.443 306 A N 0.047 122.808 122.820 -0.099 0.000 1.902 306 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 306 A C 2.113 179.648 177.584 -0.081 0.000 1.181 306 A CA 1.599 53.589 52.037 -0.078 0.000 0.623 306 A CB -0.639 18.315 19.000 -0.076 0.000 0.818 306 A HN 0.506 nan 8.150 nan 0.000 0.443 307 I N -0.195 120.322 120.570 -0.088 0.000 2.226 307 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 307 I C 2.936 179.082 176.117 0.049 0.000 1.100 307 I CA 1.029 62.314 61.300 -0.024 0.000 1.374 307 I CB -0.344 37.616 38.000 -0.067 0.000 1.057 307 I HN 0.349 nan 8.210 nan 0.000 0.413 308 A N 0.884 123.691 122.820 -0.022 0.000 1.978 308 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 308 A C 2.457 180.046 177.584 0.009 0.000 1.170 308 A CA 2.463 54.514 52.037 0.024 0.000 0.636 308 A CB -1.230 17.785 19.000 0.026 0.000 0.810 308 A HN 0.560 nan 8.150 nan 0.000 0.448 309 T N -1.522 112.942 114.554 -0.150 0.000 2.746 309 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 309 T C 2.005 176.620 174.700 -0.141 0.000 1.039 309 T CA 2.029 63.955 62.100 -0.290 0.000 1.142 309 T CB -0.934 67.705 68.868 -0.382 0.000 0.866 309 T HN 0.770 nan 8.240 nan 0.000 0.444 310 S N -0.191 115.451 115.700 -0.096 0.000 2.474 310 S HA -0.007 4.463 4.470 -0.000 0.000 0.235 310 S C 1.489 175.964 174.600 -0.209 0.000 0.997 310 S CA 0.240 58.351 58.200 -0.147 0.000 0.949 310 S CB -0.772 62.326 63.200 -0.169 0.000 0.766 310 S HN 0.664 nan 8.310 nan 0.000 0.517 311 Y N 0.984 121.229 120.300 -0.093 0.000 2.444 311 Y HA 0.259 4.809 4.550 -0.000 0.000 0.249 311 Y C 0.167 176.031 175.900 -0.060 0.000 1.134 311 Y CA -0.235 57.822 58.100 -0.072 0.000 1.261 311 Y CB 0.446 38.860 38.460 -0.077 0.000 1.143 311 Y HN 0.118 nan 8.280 nan 0.000 0.523 312 D N -0.347 120.086 120.400 0.054 0.000 2.981 312 D HA -0.142 4.498 4.640 -0.000 0.000 0.223 312 D C -0.785 175.545 176.300 0.050 0.000 1.151 312 D CA 0.465 54.478 54.000 0.023 0.000 0.827 312 D CB -1.438 39.373 40.800 0.019 0.000 1.101 312 D HN -0.022 nan 8.370 nan 0.000 0.426 313 V N 0.595 120.549 119.914 0.065 0.000 2.481 313 V HA 0.236 4.356 4.120 -0.000 0.000 0.286 313 V C 1.043 177.184 176.094 0.079 0.000 1.042 313 V CA -0.485 61.832 62.300 0.029 0.000 0.928 313 V CB 1.928 33.725 31.823 -0.043 0.000 0.986 313 V HN 0.019 nan 8.190 nan 0.000 0.462 317 H N -0.040 119.154 119.070 0.207 0.000 3.163 317 H HA 0.187 4.743 4.556 0.000 0.000 0.322 317 H C -1.383 174.024 175.328 0.132 0.000 1.047 317 H CA -0.471 55.700 56.048 0.206 0.000 1.418 317 H CB 1.024 30.824 29.762 0.063 0.000 2.016 317 H HN 0.710 nan 8.280 nan 0.000 0.454 318 H N 6.192 125.301 119.070 0.064 0.000 3.191 318 H HA 0.017 4.573 4.556 -0.000 0.000 0.261 318 H C 0.492 175.921 175.328 0.168 0.000 1.013 318 H CA 1.505 57.617 56.048 0.106 0.000 1.457 318 H CB 0.309 30.128 29.762 0.094 0.000 1.535 318 H HN 0.928 nan 8.280 nan 0.000 0.518 319 E N 3.611 123.645 120.200 -0.278 0.000 3.548 319 E HA -0.337 4.013 4.350 -0.000 0.000 0.311 319 E C -0.419 176.049 176.600 -0.220 0.000 1.526 319 E CA 1.045 57.207 56.400 -0.396 0.000 2.079 319 E CB -0.807 28.523 29.700 -0.616 0.000 1.934 319 E HN 0.728 nan 8.360 nan 0.000 0.458 320 E N -0.424 119.636 120.200 -0.233 0.000 2.230 320 E HA -0.167 4.183 4.350 -0.000 0.000 0.206 320 E C -1.480 174.867 176.600 -0.422 0.000 1.309 320 E CA 1.101 57.369 56.400 -0.221 0.000 0.697 320 E CB -1.186 28.467 29.700 -0.078 0.000 1.146 320 E HN 0.524 nan 8.360 nan 0.000 0.363 321 P HA -0.238 nan 4.420 nan 0.000 0.219 321 P C 1.532 178.480 177.300 -0.587 0.000 1.146 321 P CA 1.376 63.978 63.100 -0.830 0.000 0.808 321 P CB 0.114 30.869 31.700 -1.576 0.000 0.779 322 Q N 0.151 119.716 119.800 -0.392 0.000 2.439 322 Q HA -0.047 4.293 4.340 -0.000 0.000 0.211 322 Q C 1.420 177.562 176.000 0.236 0.000 0.978 322 Q CA 1.428 57.215 55.803 -0.026 0.000 0.897 322 Q CB -0.900 27.595 28.738 -0.405 0.000 0.956 322 Q HN 0.198 nan 8.270 nan 0.000 0.483 323 V N 0.550 120.434 119.914 -0.050 0.000 3.251 323 V HA -0.070 4.050 4.120 -0.000 0.000 0.239 323 V C 2.368 178.343 176.094 -0.199 0.000 1.332 323 V CA 0.909 63.191 62.300 -0.029 0.000 1.224 323 V CB 0.382 32.118 31.823 -0.145 0.000 1.004 323 V HN 0.454 nan 8.190 nan 0.000 0.464 324 S N 1.634 117.032 115.700 -0.504 0.000 2.399 324 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 324 S C 2.127 176.532 174.600 -0.324 0.000 1.022 324 S CA 2.109 59.908 58.200 -0.668 0.000 0.983 324 S CB -0.904 61.816 63.200 -0.799 0.000 0.803 324 S HN 0.735 nan 8.310 nan 0.000 0.480 325 T N -0.012 114.425 114.554 -0.195 0.000 2.684 325 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 325 T C 1.810 176.459 174.700 -0.085 0.000 1.036 325 T CA 1.602 63.625 62.100 -0.129 0.000 1.148 325 T CB -1.077 67.756 68.868 -0.059 0.000 0.863 325 T HN 0.573 nan 8.240 nan 0.000 0.436 326 H N 1.269 120.380 119.070 0.069 0.000 2.326 326 H HA 0.159 4.714 4.556 -0.000 0.000 0.301 326 H C 2.498 177.980 175.328 0.257 0.000 1.081 326 H CA 1.520 57.696 56.048 0.213 0.000 1.334 326 H CB -0.333 29.564 29.762 0.225 0.000 1.385 326 H HN 0.319 nan 8.280 nan 0.000 0.504 327 L N 0.430 121.729 121.223 0.128 0.000 1.989 327 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 327 L C 2.760 179.508 176.870 -0.203 0.000 1.071 327 L CA 1.015 55.644 54.840 -0.352 0.000 0.749 327 L CB -0.522 40.779 42.059 -1.264 0.000 0.890 327 L HN 0.160 nan 8.230 nan 0.000 0.431 328 L N -0.568 120.544 121.223 -0.186 0.000 2.056 328 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 328 L C 2.826 179.765 176.870 0.114 0.000 1.078 328 L CA 1.135 55.992 54.840 0.028 0.000 0.749 328 L CB -0.680 41.379 42.059 0.000 0.000 0.901 328 L HN 0.244 nan 8.230 nan 0.000 0.433 329 A N -0.035 122.843 122.820 0.097 0.000 1.969 329 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 329 A C 2.503 180.258 177.584 0.286 0.000 1.169 329 A CA 1.672 53.785 52.037 0.127 0.000 0.635 329 A CB -0.596 18.388 19.000 -0.026 0.000 0.810 329 A HN 0.521 nan 8.150 nan 0.000 0.445 330 S N -0.797 115.112 115.700 0.348 0.000 2.419 330 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 330 S C 0.859 175.685 174.600 0.377 0.000 1.016 330 S CA 0.496 58.947 58.200 0.418 0.000 0.974 330 S CB -0.236 63.233 63.200 0.448 0.000 0.786 330 S HN 0.525 nan 8.310 nan 0.000 0.492 331 Q N 1.553 121.538 119.800 0.309 0.000 2.230 331 Q HA 0.356 4.696 4.340 -0.000 0.000 0.253 331 Q C -1.930 174.068 176.000 -0.003 0.000 0.919 331 Q CA -2.474 53.467 55.803 0.231 0.000 0.908 331 Q CB 1.249 30.115 28.738 0.214 0.000 1.245 331 Q HN 0.196 nan 8.270 nan 0.000 0.437 332 P HA -0.130 nan 4.420 nan 0.000 0.223 332 P C 0.496 177.525 177.300 -0.450 0.000 1.151 332 P CA 1.426 63.844 63.100 -1.137 0.000 0.787 332 P CB 0.280 31.569 31.700 -0.684 0.000 0.788 333 H N -1.548 117.359 119.070 -0.273 0.000 2.542 333 H HA 0.407 4.963 4.556 -0.000 0.000 0.283 333 H C 0.752 176.068 175.328 -0.019 0.000 1.059 333 H CA -0.752 55.222 56.048 -0.124 0.000 1.162 333 H CB -1.039 28.665 29.762 -0.096 0.000 1.539 333 H HN -0.109 nan 8.280 nan 0.000 0.543 334 G N 0.852 109.616 108.800 -0.061 0.000 2.594 334 G HA2 0.292 4.252 3.960 -0.000 0.000 0.243 334 G HA3 0.292 4.252 3.960 -0.000 0.000 0.243 334 G C 0.681 175.624 174.900 0.073 0.000 1.229 334 G CA 0.512 45.617 45.100 0.008 0.000 0.843 334 G HN 0.500 nan 8.290 nan 0.000 0.578 335 T N -1.577 113.044 114.554 0.113 0.000 3.409 335 T HA 0.441 4.791 4.350 -0.000 0.000 0.188 335 T C 0.464 175.233 174.700 0.115 0.000 0.929 335 T CA -0.152 62.038 62.100 0.149 0.000 1.184 335 T CB 0.362 69.394 68.868 0.273 0.000 1.570 335 T HN 0.242 nan 8.240 nan 0.000 0.367 336 I N 1.898 122.556 120.570 0.146 0.000 2.608 336 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 336 I C 0.016 176.147 176.117 0.023 0.000 1.049 336 I CA -1.443 59.882 61.300 0.041 0.000 1.063 336 I CB 1.300 39.273 38.000 -0.044 0.000 1.248 336 I HN 0.725 nan 8.210 nan 0.000 0.424 337 A N 4.997 127.774 122.820 -0.073 0.000 2.295 337 A HA 0.746 5.066 4.320 -0.000 0.000 0.318 337 A C -0.298 177.163 177.584 -0.205 0.000 1.134 337 A CA -0.401 51.548 52.037 -0.146 0.000 0.827 337 A CB 0.822 19.701 19.000 -0.202 0.000 1.136 337 A HN 0.769 nan 8.150 nan 0.000 0.493 338 E N -0.633 119.400 120.200 -0.278 0.000 2.288 338 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 338 E C -0.940 175.345 176.600 -0.524 0.000 0.885 338 E CA -0.679 55.514 56.400 -0.346 0.000 0.767 338 E CB 2.078 31.604 29.700 -0.291 0.000 1.220 338 E HN 0.956 nan 8.360 nan 0.000 0.427 339 C N -0.351 118.642 119.300 -0.511 0.000 3.291 339 C HA 0.706 5.166 4.460 -0.000 0.000 0.316 339 C C -1.024 173.750 174.990 -0.361 0.000 1.391 339 C CA -1.033 57.653 59.018 -0.553 0.000 1.394 339 C CB 0.079 27.489 27.740 -0.551 0.000 1.744 339 C HN 0.634 nan 8.230 nan 0.000 0.461 340 F N 0.494 120.491 119.950 0.079 0.000 2.411 340 F HA 0.466 4.993 4.527 -0.000 0.000 0.324 340 F C 1.155 177.209 175.800 0.424 0.000 1.086 340 F CA -0.088 58.042 58.000 0.218 0.000 1.028 340 F CB 0.410 39.545 39.000 0.226 0.000 1.284 340 F HN 0.798 nan 8.300 nan 0.000 0.501 341 H N 2.748 122.114 119.070 0.493 0.000 2.732 341 H HA 0.118 4.673 4.556 -0.000 0.000 0.351 341 H C -1.904 173.531 175.328 0.177 0.000 1.090 341 H CA -1.592 54.662 56.048 0.343 0.000 1.431 341 H CB 1.534 31.528 29.762 0.386 0.000 1.447 341 H HN 0.210 nan 8.280 nan 0.000 0.582 342 P HA -0.194 nan 4.420 nan 0.000 0.218 342 P C 0.794 178.065 177.300 -0.048 0.000 1.152 342 P CA 1.758 64.454 63.100 -0.674 0.000 0.857 342 P CB 0.291 31.324 31.700 -1.111 0.000 0.787 343 D N -1.984 118.574 120.400 0.265 0.000 2.218 343 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 343 D C 1.910 178.260 176.300 0.083 0.000 0.976 343 D CA 0.919 55.018 54.000 0.166 0.000 0.853 343 D CB -0.335 40.554 40.800 0.149 0.000 0.939 343 D HN 0.142 nan 8.370 nan 0.000 0.481 344 R N -0.096 120.493 120.500 0.149 0.000 2.334 344 R HA 0.053 4.393 4.340 -0.000 0.000 0.212 344 R C -0.695 175.560 176.300 -0.075 0.000 0.897 344 R CA 0.153 56.256 56.100 0.005 0.000 1.056 344 R CB 0.587 30.908 30.300 0.034 0.000 1.046 344 R HN -0.048 nan 8.270 nan 0.000 0.513 345 D N -0.154 120.313 120.400 0.112 0.000 2.365 345 D HA 0.151 4.791 4.640 -0.000 0.000 0.235 345 D C -2.052 174.366 176.300 0.198 0.000 1.368 345 D CA -1.648 52.437 54.000 0.141 0.000 1.001 345 D CB 2.059 43.109 40.800 0.417 0.000 1.364 345 D HN -0.112 nan 8.370 nan 0.000 0.577 346 P HA -0.001 nan 4.420 nan 0.000 0.231 346 P C 1.177 178.310 177.300 -0.279 0.000 1.168 346 P CA 0.205 63.201 63.100 -0.174 0.000 0.779 346 P CB 0.229 31.750 31.700 -0.297 0.000 0.844 347 F N -0.809 119.095 119.950 -0.077 0.000 2.084 347 F HA -0.052 4.474 4.527 -0.000 0.000 0.296 347 F C 2.784 178.457 175.800 -0.212 0.000 1.111 347 F CA 0.855 58.682 58.000 -0.287 0.000 1.224 347 F CB -1.700 37.062 39.000 -0.398 0.000 0.991 347 F HN -0.013 nan 8.300 nan 0.000 0.471 348 W N -0.363 120.912 121.300 -0.041 0.000 2.358 348 W HA -0.234 4.426 4.660 0.000 0.000 0.303 348 W C 1.550 177.819 176.519 -0.416 0.000 1.208 348 W CA 1.561 58.742 57.345 -0.273 0.000 1.274 348 W CB -0.618 28.577 29.460 -0.441 0.000 1.138 348 W HN 0.145 nan 8.180 nan 0.000 0.515 349 W N 0.556 121.751 121.300 -0.175 0.000 2.737 349 W HA 0.046 4.706 4.660 -0.000 0.000 0.262 349 W C 0.931 177.245 176.519 -0.341 0.000 1.282 349 W CA 0.012 57.170 57.345 -0.311 0.000 1.386 349 W CB -0.517 28.858 29.460 -0.143 0.000 1.099 349 W HN -0.321 nan 8.180 nan 0.000 0.621 353 T N -0.242 114.240 114.554 -0.120 0.000 3.072 353 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 353 T C 0.908 175.584 174.700 -0.039 0.000 1.127 353 T CA 1.260 63.319 62.100 -0.067 0.000 1.107 353 T CB -0.271 68.597 68.868 -0.001 0.000 0.910 353 T HN 0.664 nan 8.240 nan 0.000 0.513 354 N N 0.321 119.017 118.700 -0.006 0.000 2.401 354 N HA 0.138 4.878 4.740 -0.000 0.000 0.264 354 N C -0.251 175.294 175.510 0.057 0.000 1.238 354 N CA -0.551 52.532 53.050 0.055 0.000 0.889 354 N CB -0.237 38.332 38.487 0.136 0.000 1.196 354 N HN 0.259 nan 8.380 nan 0.000 0.511 355 R N 1.475 121.880 120.500 -0.158 0.000 2.484 355 R HA 0.146 4.486 4.340 -0.000 0.000 0.293 355 R C -1.980 174.254 176.300 -0.110 0.000 1.023 355 R CA -0.849 55.052 56.100 -0.332 0.000 1.037 355 R CB 0.175 30.052 30.300 -0.706 0.000 0.951 355 R HN 0.161 nan 8.270 nan 0.000 0.418 356 P HA -0.040 nan 4.420 nan 0.000 0.267 356 P C -0.965 176.340 177.300 0.009 0.000 1.200 356 P CA 0.241 63.369 63.100 0.047 0.000 0.772 356 P CB 0.499 32.256 31.700 0.096 0.000 0.855 357 K N 2.261 122.673 120.400 0.020 0.000 2.297 357 K HA 0.260 4.580 4.320 -0.000 0.000 0.286 357 K C 0.006 176.631 176.600 0.042 0.000 1.053 357 K CA -0.439 55.867 56.287 0.030 0.000 0.940 357 K CB 0.277 32.794 32.500 0.028 0.000 1.019 357 K HN 0.385 nan 8.250 nan 0.000 0.475 358 L N 3.044 124.307 121.223 0.067 0.000 2.499 358 L HA 0.015 4.355 4.340 -0.000 0.000 0.273 358 L C 0.303 177.205 176.870 0.053 0.000 1.195 358 L CA 0.365 55.246 54.840 0.069 0.000 0.882 358 L CB 0.150 42.274 42.059 0.109 0.000 1.133 358 L HN 0.755 nan 8.230 nan 0.000 0.483 359 N N 3.426 122.147 118.700 0.035 0.000 2.540 359 N HA 0.200 4.940 4.740 -0.000 0.000 0.275 359 N C -0.715 174.809 175.510 0.024 0.000 1.053 359 N CA -0.562 52.504 53.050 0.027 0.000 0.876 359 N CB 0.524 39.019 38.487 0.013 0.000 1.284 359 N HN 0.687 nan 8.380 nan 0.000 0.518 360 N N 2.778 121.499 118.700 0.035 0.000 2.740 360 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 360 N C 0.682 176.212 175.510 0.033 0.000 1.062 360 N CA 0.383 53.455 53.050 0.036 0.000 0.704 360 N CB -0.950 37.550 38.487 0.022 0.000 0.968 360 N HN 0.965 nan 8.380 nan 0.000 0.547 361 G N -1.786 107.041 108.800 0.044 0.000 2.184 361 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 361 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 361 G C 0.212 175.110 174.900 -0.004 0.000 0.975 361 G CA 0.914 46.029 45.100 0.025 0.000 0.642 361 G HN 0.453 nan 8.290 nan 0.000 0.536 362 T N 0.440 114.992 114.554 -0.002 0.000 2.895 362 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 362 T C -0.195 174.497 174.700 -0.014 0.000 1.014 362 T CA -0.356 61.732 62.100 -0.021 0.000 1.037 362 T CB 2.261 71.111 68.868 -0.030 0.000 1.006 362 T HN 0.549 nan 8.240 nan 0.000 0.468 363 L N 2.577 123.783 121.223 -0.029 0.000 2.325 363 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 363 L C -0.625 176.207 176.870 -0.062 0.000 1.004 363 L CA -0.381 54.451 54.840 -0.013 0.000 0.823 363 L CB 1.374 43.444 42.059 0.019 0.000 1.236 363 L HN 0.597 nan 8.230 nan 0.000 0.415 364 T N 5.726 120.242 114.554 -0.064 0.000 2.794 364 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 364 T C -0.092 174.526 174.700 -0.136 0.000 0.987 364 T CA -0.372 61.647 62.100 -0.135 0.000 0.993 364 T CB 1.236 70.036 68.868 -0.113 0.000 0.939 364 T HN 0.396 nan 8.240 nan 0.000 0.449 365 L N 2.884 123.938 121.223 -0.282 0.000 2.375 365 L HA 0.465 4.804 4.340 -0.000 0.000 0.271 365 L C 1.205 177.997 176.870 -0.130 0.000 1.107 365 L CA -0.637 54.049 54.840 -0.257 0.000 0.806 365 L CB 1.143 42.881 42.059 -0.536 0.000 1.146 365 L HN 0.748 nan 8.230 nan 0.000 0.447 366 S N -0.154 115.558 115.700 0.019 0.000 2.652 366 S HA 0.184 4.654 4.470 -0.000 0.000 0.267 366 S C 0.273 175.031 174.600 0.263 0.000 1.201 366 S CA -0.664 57.595 58.200 0.099 0.000 0.996 366 S CB 0.969 64.203 63.200 0.055 0.000 1.054 366 S HN 0.598 nan 8.310 nan 0.000 0.561 367 D N -0.013 120.495 120.400 0.179 0.000 2.328 367 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 367 D C 0.133 176.440 176.300 0.012 0.000 1.072 367 D CA 0.049 54.130 54.000 0.135 0.000 0.850 367 D CB -0.099 40.753 40.800 0.087 0.000 0.922 367 D HN 0.265 nan 8.370 nan 0.000 0.516 368 R N 1.632 122.134 120.500 0.004 0.000 2.585 368 R HA 0.096 4.436 4.340 -0.000 0.000 0.275 368 R C -2.249 173.978 176.300 -0.121 0.000 1.018 368 R CA -1.114 54.953 56.100 -0.055 0.000 1.072 368 R CB -0.321 29.941 30.300 -0.063 0.000 0.953 368 R HN 0.030 nan 8.270 nan 0.000 0.419 369 P HA -0.010 nan 4.420 nan 0.000 0.269 369 P C 0.597 177.755 177.300 -0.236 0.000 1.217 369 P CA 0.606 63.597 63.100 -0.181 0.000 0.783 369 P CB 0.510 32.134 31.700 -0.128 0.000 0.898 370 G N 1.120 109.743 108.800 -0.296 0.000 2.582 370 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.288 370 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.288 370 G C 0.594 175.153 174.900 -0.567 0.000 1.247 370 G CA -0.088 44.798 45.100 -0.357 0.000 0.972 370 G HN 0.451 nan 8.290 nan 0.000 0.557 371 L N 2.138 123.028 121.223 -0.555 0.000 2.291 371 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 371 L C 2.780 179.083 176.870 -0.945 0.000 1.120 371 L CA 2.427 56.756 54.840 -0.852 0.000 0.799 371 L CB -1.805 39.972 42.059 -0.469 0.000 0.925 371 L HN 2.248 nan 8.230 nan 0.000 0.446 372 G N -0.625 107.854 108.800 -0.534 0.000 2.179 372 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 372 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 372 G C -0.093 174.648 174.900 -0.264 0.000 1.010 372 G CA 0.148 45.022 45.100 -0.377 0.000 0.736 372 G HN 0.421 nan 8.290 nan 0.000 0.513 373 W N -0.128 121.203 121.300 0.051 0.000 2.438 373 W HA 0.575 5.235 4.660 -0.000 0.000 0.324 373 W C -0.188 176.359 176.519 0.046 0.000 1.119 373 W CA -1.158 56.214 57.345 0.045 0.000 1.221 373 W CB 1.113 30.603 29.460 0.050 0.000 1.253 373 W HN -0.059 nan 8.180 nan 0.000 0.555 374 D N 3.069 123.663 120.400 0.322 0.000 2.427 374 D HA 0.298 4.937 4.640 -0.000 0.000 0.226 374 D C -0.337 176.034 176.300 0.119 0.000 1.076 374 D CA -0.269 53.853 54.000 0.202 0.000 0.849 374 D CB 1.072 41.966 40.800 0.157 0.000 1.052 374 D HN 0.069 nan 8.370 nan 0.000 0.515 375 L N 2.172 123.440 121.223 0.075 0.000 2.380 375 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 375 L C 1.195 177.920 176.870 -0.240 0.000 1.138 375 L CA -0.342 54.393 54.840 -0.176 0.000 0.832 375 L CB 0.634 42.420 42.059 -0.455 0.000 1.124 375 L HN 0.261 nan 8.230 nan 0.000 0.454 376 N N 2.140 120.716 118.700 -0.207 0.000 2.605 376 N HA 0.008 4.748 4.740 -0.000 0.000 0.258 376 N C 0.399 175.875 175.510 -0.058 0.000 1.156 376 N CA -0.398 52.618 53.050 -0.056 0.000 1.008 376 N CB 0.351 38.826 38.487 -0.020 0.000 1.354 376 N HN 0.531 nan 8.380 nan 0.000 0.509 377 W N 1.976 123.347 121.300 0.118 0.000 2.421 377 W HA -0.097 4.563 4.660 0.000 0.000 0.270 377 W C 1.629 178.211 176.519 0.105 0.000 1.233 377 W CA 0.037 57.451 57.345 0.114 0.000 1.226 377 W CB 0.112 29.623 29.460 0.085 0.000 1.121 377 W HN 0.527 nan 8.180 nan 0.000 0.579 378 D N -1.241 119.319 120.400 0.265 0.000 2.144 378 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 378 D C 1.699 178.079 176.300 0.133 0.000 0.984 378 D CA 1.271 55.373 54.000 0.170 0.000 0.834 378 D CB -0.717 40.166 40.800 0.138 0.000 0.955 378 D HN 0.210 nan 8.370 nan 0.000 0.465 379 Y N 1.132 121.459 120.300 0.045 0.000 2.163 379 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 379 Y C 2.251 178.200 175.900 0.082 0.000 1.136 379 Y CA 1.175 59.313 58.100 0.064 0.000 1.147 379 Y CB -0.236 38.260 38.460 0.060 0.000 0.987 379 Y HN -0.109 nan 8.280 nan 0.000 0.509 380 I N 0.000 120.697 120.570 0.212 0.000 2.091 380 I HA -0.380 3.790 4.170 -0.000 0.000 0.239 380 I C 2.009 178.190 176.117 0.107 0.000 1.061 380 I CA 1.864 63.250 61.300 0.142 0.000 1.317 380 I CB -0.550 37.465 38.000 0.024 0.000 1.031 380 I HN 0.204 nan 8.210 nan 0.000 0.401 381 D N 0.391 120.867 120.400 0.127 0.000 2.182 381 D HA -0.210 4.430 4.640 -0.000 0.000 0.201 381 D C 2.258 178.509 176.300 -0.082 0.000 0.986 381 D CA 1.200 55.241 54.000 0.068 0.000 0.847 381 D CB -0.200 40.654 40.800 0.090 0.000 0.942 381 D HN 0.419 nan 8.370 nan 0.000 0.467 382 Q N -1.153 118.502 119.800 -0.241 0.000 2.050 382 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 382 Q C -0.064 175.494 176.000 -0.737 0.000 0.980 382 Q CA 1.058 56.501 55.803 -0.599 0.000 0.840 382 Q CB 0.108 28.266 28.738 -0.967 0.000 0.898 382 Q HN 0.356 nan 8.270 nan 0.000 0.424 383 Y N -0.026 120.197 120.300 -0.128 0.000 2.331 383 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 383 Y C -0.351 175.559 175.900 0.016 0.000 0.960 383 Y CA -0.955 57.099 58.100 -0.077 0.000 1.130 383 Y CB 1.333 39.700 38.460 -0.155 0.000 1.164 383 Y HN 0.027 nan 8.280 nan 0.000 0.458 384 R N 0.000 120.606 120.500 0.177 0.000 2.786 384 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 384 R CA 0.000 56.199 56.100 0.165 0.000 0.921 384 R CB 0.000 30.388 30.300 0.146 0.000 0.687 384 R HN 0.000 nan 8.270 nan 0.000 0.535