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 1ero_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.264 175.328 -0.107 0.000 0.993 26 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 26 H CB 0.000 29.673 29.762 -0.149 0.000 1.292 27 P HA -0.122 nan 4.420 nan 0.000 0.219 27 P C 1.058 178.361 177.300 0.005 0.000 1.146 27 P CA 1.028 64.068 63.100 -0.100 0.000 0.808 27 P CB 0.470 32.073 31.700 -0.161 0.000 0.779 28 E N -0.346 119.959 120.200 0.175 0.000 2.153 28 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 28 E C 1.918 178.494 176.600 -0.039 0.000 0.988 28 E CA 1.350 57.739 56.400 -0.018 0.000 0.811 28 E CB -1.162 28.360 29.700 -0.298 0.000 0.746 28 E HN 0.295 nan 8.360 nan 0.000 0.466 29 T N 1.903 116.447 114.554 -0.017 0.000 2.788 29 T HA -0.080 4.269 4.350 -0.002 0.000 0.268 29 T C 2.068 176.629 174.700 -0.232 0.000 1.044 29 T CA 0.655 62.709 62.100 -0.078 0.000 1.139 29 T CB -0.145 68.708 68.868 -0.025 0.000 0.867 29 T HN 0.115 nan 8.240 nan 0.000 0.454 30 L N 0.654 121.763 121.223 -0.190 0.000 2.201 30 L HA -0.057 4.282 4.340 -0.002 0.000 0.212 30 L C 2.579 179.283 176.870 -0.278 0.000 1.105 30 L CA 0.622 55.298 54.840 -0.274 0.000 0.775 30 L CB -0.618 41.364 42.059 -0.128 0.000 0.913 30 L HN 0.160 nan 8.230 nan 0.000 0.440 31 V N -0.264 119.552 119.914 -0.163 0.000 2.343 31 V HA -0.261 3.857 4.120 -0.002 0.000 0.247 31 V C 2.652 178.652 176.094 -0.156 0.000 1.051 31 V CA 1.527 63.750 62.300 -0.127 0.000 1.036 31 V CB -0.470 31.313 31.823 -0.067 0.000 0.654 31 V HN 0.366 nan 8.190 nan 0.000 0.451 32 K N 0.045 120.346 120.400 -0.164 0.000 2.097 32 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 32 K C 2.033 178.492 176.600 -0.235 0.000 1.049 32 K CA 1.172 57.362 56.287 -0.163 0.000 0.933 32 K CB -0.458 31.960 32.500 -0.136 0.000 0.717 32 K HN 0.399 nan 8.250 nan 0.000 0.442 33 V N 1.372 121.055 119.914 -0.385 0.000 2.427 33 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 33 V C 2.425 178.262 176.094 -0.429 0.000 1.051 33 V CA 2.047 64.051 62.300 -0.492 0.000 1.048 33 V CB -0.392 30.940 31.823 -0.818 0.000 0.666 33 V HN 0.333 nan 8.190 nan 0.000 0.456 34 K N 0.942 121.094 120.400 -0.414 0.000 2.155 34 K HA -0.181 4.138 4.320 -0.002 0.000 0.203 34 K C 1.751 178.300 176.600 -0.084 0.000 1.052 34 K CA 1.904 58.075 56.287 -0.194 0.000 0.948 34 K CB -0.465 31.967 32.500 -0.113 0.000 0.728 34 K HN 0.420 nan 8.250 nan 0.000 0.448 35 D N 0.109 120.449 120.400 -0.100 0.000 2.117 35 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 35 D C 1.702 177.978 176.300 -0.041 0.000 0.987 35 D CA 1.591 55.557 54.000 -0.056 0.000 0.829 35 D CB -0.195 40.569 40.800 -0.060 0.000 0.961 35 D HN 0.332 nan 8.370 nan 0.000 0.460 36 A N 0.533 123.316 122.820 -0.062 0.000 1.902 36 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 36 A C 2.115 179.708 177.584 0.015 0.000 1.181 36 A CA 1.625 53.645 52.037 -0.028 0.000 0.623 36 A CB -0.672 18.303 19.000 -0.042 0.000 0.818 36 A HN 0.333 nan 8.150 nan 0.000 0.443 37 E N -0.143 120.077 120.200 0.034 0.000 2.118 37 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 37 E C 1.372 178.012 176.600 0.067 0.000 0.992 37 E CA 1.274 57.729 56.400 0.092 0.000 0.804 37 E CB -0.254 29.545 29.700 0.166 0.000 0.741 37 E HN 0.573 nan 8.360 nan 0.000 0.458 38 D N 0.511 120.936 120.400 0.041 0.000 2.117 38 D HA -0.133 4.506 4.640 -0.002 0.000 0.198 38 D C 2.105 178.421 176.300 0.025 0.000 0.982 38 D CA 0.839 54.858 54.000 0.032 0.000 0.828 38 D CB -0.163 40.648 40.800 0.018 0.000 0.967 38 D HN 0.123 nan 8.370 nan 0.000 0.464 39 Q N 0.303 120.114 119.800 0.018 0.000 2.020 39 Q HA -0.035 4.304 4.340 -0.002 0.000 0.202 39 Q C 2.561 178.575 176.000 0.023 0.000 0.982 39 Q CA 0.763 56.574 55.803 0.015 0.000 0.838 39 Q CB -0.430 28.312 28.738 0.006 0.000 0.899 39 Q HN 0.379 nan 8.270 nan 0.000 0.423 40 L N -0.488 120.755 121.223 0.033 0.000 2.492 40 L HA 0.140 4.478 4.340 -0.002 0.000 0.223 40 L C 1.057 177.956 176.870 0.047 0.000 1.132 40 L CA 0.405 55.270 54.840 0.042 0.000 0.850 40 L CB -0.530 41.561 42.059 0.054 0.000 0.966 40 L HN 0.334 nan 8.230 nan 0.000 0.454 41 G N 0.983 109.812 108.800 0.048 0.000 2.323 41 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.292 41 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.292 41 G C 0.069 175.004 174.900 0.059 0.000 1.040 41 G CA 0.370 45.498 45.100 0.048 0.000 0.942 41 G HN 0.641 nan 8.290 nan 0.000 0.506 42 A N -1.104 121.765 122.820 0.082 0.000 2.588 42 A HA 0.933 5.252 4.320 -0.002 0.000 0.290 42 A C -0.011 177.661 177.584 0.146 0.000 1.136 42 A CA -0.709 51.388 52.037 0.101 0.000 0.681 42 A CB 0.984 20.050 19.000 0.110 0.000 1.282 42 A HN 0.656 nan 8.150 nan 0.000 0.421 43 R N -0.662 119.943 120.500 0.175 0.000 2.531 43 R HA 0.611 4.950 4.340 -0.002 0.000 0.273 43 R C -0.981 175.563 176.300 0.406 0.000 1.070 43 R CA -0.377 55.880 56.100 0.263 0.000 1.112 43 R CB 0.931 31.358 30.300 0.213 0.000 1.049 43 R HN 0.317 nan 8.270 nan 0.000 0.508 44 V N 1.150 121.343 119.914 0.464 0.000 2.525 44 V HA 0.521 4.640 4.120 -0.002 0.000 0.299 44 V C 0.051 176.422 176.094 0.461 0.000 1.034 44 V CA -0.846 61.691 62.300 0.395 0.000 0.863 44 V CB 2.006 33.983 31.823 0.256 0.000 0.999 44 V HN 0.932 nan 8.190 nan 0.000 0.423 45 G N 3.124 111.943 108.800 0.033 0.000 2.343 45 G HA2 0.594 4.553 3.960 -0.002 0.000 0.319 45 G HA3 0.594 4.553 3.960 -0.002 0.000 0.319 45 G C -1.658 173.313 174.900 0.119 0.000 1.126 45 G CA -0.322 44.745 45.100 -0.055 0.000 0.889 45 G HN 0.607 nan 8.290 nan 0.000 0.457 46 Y N 1.692 122.072 120.300 0.133 0.000 2.534 46 Y HA 0.718 5.267 4.550 -0.002 0.000 0.345 46 Y C -1.237 174.716 175.900 0.088 0.000 1.031 46 Y CA -1.455 56.700 58.100 0.093 0.000 1.022 46 Y CB 2.329 40.864 38.460 0.126 0.000 1.292 46 Y HN 0.645 nan 8.280 nan 0.000 0.459 47 I N 3.749 123.781 120.570 -0.897 0.000 2.731 47 I HA 0.361 4.530 4.170 -0.002 0.000 0.289 47 I C -1.989 173.717 176.117 -0.684 0.000 1.399 47 I CA -0.070 60.870 61.300 -0.599 0.000 1.048 47 I CB 2.028 39.887 38.000 -0.234 0.000 1.345 47 I HN 0.739 nan 8.210 nan 0.000 0.425 48 E N 6.233 126.187 120.200 -0.411 0.000 2.176 48 E HA 0.610 4.958 4.350 -0.002 0.000 0.267 48 E C -1.722 174.803 176.600 -0.125 0.000 0.893 48 E CA -0.780 55.490 56.400 -0.216 0.000 0.761 48 E CB 2.165 31.814 29.700 -0.084 0.000 1.133 48 E HN 0.491 nan 8.360 nan 0.000 0.409 49 L N 3.157 124.320 121.223 -0.099 0.000 2.386 49 L HA 0.311 4.649 4.340 -0.002 0.000 0.271 49 L C -1.003 175.828 176.870 -0.065 0.000 0.993 49 L CA -0.566 54.232 54.840 -0.070 0.000 0.819 49 L CB 1.972 43.999 42.059 -0.052 0.000 1.294 49 L HN 0.430 nan 8.230 nan 0.000 0.414 50 D N 2.513 122.874 120.400 -0.065 0.000 2.325 50 D HA 0.117 4.756 4.640 -0.002 0.000 0.251 50 D C 0.936 177.214 176.300 -0.038 0.000 1.196 50 D CA -0.181 53.781 54.000 -0.065 0.000 0.866 50 D CB 1.029 41.787 40.800 -0.069 0.000 1.101 50 D HN 0.508 nan 8.370 nan 0.000 0.476 51 L N 4.729 125.938 121.223 -0.023 0.000 2.083 51 L HA -0.066 4.273 4.340 -0.002 0.000 0.209 51 L C 1.569 178.428 176.870 -0.017 0.000 1.083 51 L CA 1.785 56.620 54.840 -0.008 0.000 0.752 51 L CB -0.831 41.234 42.059 0.011 0.000 0.899 51 L HN 0.606 nan 8.230 nan 0.000 0.433 52 N N -1.247 117.439 118.700 -0.024 0.000 2.148 52 N HA -0.171 4.568 4.740 -0.002 0.000 0.186 52 N C 1.943 177.437 175.510 -0.027 0.000 1.031 52 N CA 1.559 54.594 53.050 -0.026 0.000 0.848 52 N CB -0.154 38.316 38.487 -0.028 0.000 1.005 52 N HN 0.504 nan 8.380 nan 0.000 0.427 53 S N -1.852 113.830 115.700 -0.030 0.000 2.446 53 S HA 0.227 4.696 4.470 -0.002 0.000 0.225 53 S C 1.619 176.202 174.600 -0.029 0.000 1.016 53 S CA 0.882 59.065 58.200 -0.029 0.000 0.943 53 S CB -0.134 63.048 63.200 -0.030 0.000 0.786 53 S HN 0.604 nan 8.310 nan 0.000 0.508 54 G N 0.950 109.731 108.800 -0.031 0.000 2.175 54 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.244 54 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.244 54 G C 0.048 174.927 174.900 -0.034 0.000 0.982 54 G CA 0.117 45.199 45.100 -0.031 0.000 0.641 54 G HN 0.533 nan 8.290 nan 0.000 0.527 55 K N 0.281 120.659 120.400 -0.036 0.000 2.448 55 K HA 0.320 4.639 4.320 -0.002 0.000 0.278 55 K C 0.493 177.069 176.600 -0.041 0.000 1.009 55 K CA -0.094 56.171 56.287 -0.037 0.000 0.995 55 K CB 0.504 32.980 32.500 -0.040 0.000 0.917 55 K HN 0.280 nan 8.250 nan 0.000 0.481 56 I N 5.059 125.607 120.570 -0.035 0.000 2.352 56 I HA -0.047 4.122 4.170 -0.002 0.000 0.290 56 I C 1.450 177.547 176.117 -0.034 0.000 1.036 56 I CA 0.097 61.376 61.300 -0.036 0.000 1.336 56 I CB 0.715 38.700 38.000 -0.024 0.000 1.407 56 I HN 0.504 nan 8.210 nan 0.000 0.497 57 L N 4.084 125.282 121.223 -0.043 0.000 2.168 57 L HA 0.223 4.562 4.340 -0.002 0.000 0.203 57 L C 0.579 177.451 176.870 0.004 0.000 1.078 57 L CA 0.735 55.554 54.840 -0.036 0.000 0.780 57 L CB -0.092 41.927 42.059 -0.067 0.000 0.939 57 L HN 0.546 nan 8.230 nan 0.000 0.451 58 E N -0.677 119.542 120.200 0.032 0.000 2.392 58 E HA 0.477 4.826 4.350 -0.002 0.000 0.279 58 E C -1.241 175.445 176.600 0.142 0.000 0.964 58 E CA -0.415 56.054 56.400 0.115 0.000 0.777 58 E CB 2.078 31.904 29.700 0.210 0.000 1.249 58 E HN 0.064 nan 8.360 nan 0.000 0.449 59 S N 1.711 117.543 115.700 0.220 0.000 2.596 59 S HA 0.852 5.321 4.470 -0.002 0.000 0.270 59 S C -1.647 173.202 174.600 0.414 0.000 1.155 59 S CA -0.796 57.555 58.200 0.251 0.000 0.827 59 S CB 1.093 64.364 63.200 0.118 0.000 1.130 59 S HN 0.504 nan 8.310 nan 0.000 0.467 60 F N 1.638 121.693 119.950 0.175 0.000 2.683 60 F HA 0.509 5.034 4.527 -0.002 0.000 0.333 60 F C 0.097 175.993 175.800 0.160 0.000 1.160 60 F CA -0.341 57.755 58.000 0.161 0.000 1.099 60 F CB 1.320 40.435 39.000 0.192 0.000 1.344 60 F HN 0.916 nan 8.300 nan 0.000 0.534 61 R N 3.474 123.788 120.500 -0.309 0.000 3.516 61 R HA -0.158 4.181 4.340 -0.002 0.000 0.271 61 R C -2.132 174.223 176.300 0.092 0.000 1.098 61 R CA 0.727 56.764 56.100 -0.105 0.000 0.732 61 R CB -1.394 28.909 30.300 0.005 0.000 1.152 61 R HN 0.477 nan 8.270 nan 0.000 0.455 62 P HA -0.163 nan 4.420 nan 0.000 0.218 62 P C 0.358 177.707 177.300 0.081 0.000 1.149 62 P CA 1.345 64.491 63.100 0.076 0.000 0.817 62 P CB 0.152 31.881 31.700 0.048 0.000 0.785 63 E N -0.334 119.902 120.200 0.060 0.000 2.496 63 E HA 0.153 4.502 4.350 -0.002 0.000 0.200 63 E C 0.016 176.648 176.600 0.053 0.000 1.016 63 E CA -0.133 56.297 56.400 0.050 0.000 0.962 63 E CB 0.301 30.013 29.700 0.020 0.000 1.071 63 E HN 0.477 nan 8.360 nan 0.000 0.457 64 E N 1.327 121.590 120.200 0.106 0.000 2.248 64 E HA 0.345 4.694 4.350 -0.002 0.000 0.272 64 E C -0.181 176.470 176.600 0.085 0.000 1.008 64 E CA -0.588 55.839 56.400 0.045 0.000 0.856 64 E CB 1.472 31.161 29.700 -0.019 0.000 1.120 64 E HN -0.035 nan 8.360 nan 0.000 0.397 65 R N 1.446 121.895 120.500 -0.085 0.000 2.404 65 R HA 0.448 4.787 4.340 -0.002 0.000 0.291 65 R C -0.839 175.308 176.300 -0.255 0.000 1.025 65 R CA -0.186 55.876 56.100 -0.064 0.000 0.991 65 R CB 0.606 30.857 30.300 -0.082 0.000 1.053 65 R HN 0.331 nan 8.270 nan 0.000 0.479 66 F N 1.986 121.837 119.950 -0.165 0.000 2.603 66 F HA 0.428 4.954 4.527 -0.002 0.000 0.317 66 F C -2.050 173.573 175.800 -0.296 0.000 1.066 66 F CA -2.683 55.189 58.000 -0.212 0.000 0.941 66 F CB 1.905 40.730 39.000 -0.292 0.000 1.291 66 F HN 0.337 nan 8.300 nan 0.000 0.472 67 P HA 0.255 nan 4.420 nan 0.000 0.280 67 P C 0.157 177.391 177.300 -0.110 0.000 1.244 67 P CA -0.153 62.917 63.100 -0.050 0.000 0.784 67 P CB 0.971 32.685 31.700 0.023 0.000 0.913 68 M N 1.687 121.247 119.600 -0.068 0.000 2.254 68 M HA -0.084 4.394 4.480 -0.002 0.000 0.265 68 M C 1.075 177.526 176.300 0.252 0.000 1.066 68 M CA 1.363 56.714 55.300 0.085 0.000 1.123 68 M CB -0.579 32.108 32.600 0.145 0.000 1.388 68 M HN 0.397 nan 8.290 nan 0.000 0.425 69 M N -1.430 118.283 119.600 0.188 0.000 7.319 69 M HA -0.353 4.126 4.480 -0.002 0.000 0.097 69 M C 1.107 177.609 176.300 0.336 0.000 0.480 69 M CA 1.131 56.562 55.300 0.218 0.000 1.311 69 M CB -1.369 31.344 32.600 0.187 0.000 0.421 69 M HN 0.023 nan 8.290 nan 0.000 0.169 70 S N -0.054 115.793 115.700 0.245 0.000 2.528 70 S HA -0.115 4.354 4.470 -0.002 0.000 0.244 70 S C 1.563 176.205 174.600 0.071 0.000 0.982 70 S CA 1.623 59.923 58.200 0.166 0.000 0.953 70 S CB -0.840 62.409 63.200 0.081 0.000 0.754 70 S HN 0.780 nan 8.310 nan 0.000 0.529 71 T N 0.175 114.836 114.554 0.179 0.000 3.007 71 T HA -0.100 4.249 4.350 -0.002 0.000 0.270 71 T C 1.506 176.288 174.700 0.137 0.000 1.107 71 T CA 0.823 63.009 62.100 0.144 0.000 1.118 71 T CB -0.801 68.203 68.868 0.227 0.000 0.889 71 T HN 0.616 nan 8.240 nan 0.000 0.506 72 F N 1.777 121.775 119.950 0.080 0.000 2.451 72 F HA 0.298 4.824 4.527 -0.002 0.000 0.299 72 F C 1.880 177.697 175.800 0.029 0.000 1.101 72 F CA 0.045 58.076 58.000 0.053 0.000 1.436 72 F CB -0.454 38.561 39.000 0.026 0.000 1.074 72 F HN 0.007 nan 8.300 nan 0.000 0.553 73 K N 0.946 120.781 120.400 -0.943 0.000 2.152 73 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 73 K C 2.039 178.438 176.600 -0.334 0.000 1.048 73 K CA 1.472 57.269 56.287 -0.817 0.000 0.933 73 K CB -0.418 31.709 32.500 -0.622 0.000 0.721 73 K HN 0.291 nan 8.250 nan 0.000 0.447 74 V N 1.691 121.507 119.914 -0.163 0.000 2.427 74 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 74 V C 2.089 178.195 176.094 0.021 0.000 1.051 74 V CA 1.510 63.792 62.300 -0.031 0.000 1.048 74 V CB -0.391 31.450 31.823 0.030 0.000 0.666 74 V HN 0.286 nan 8.190 nan 0.000 0.456 75 L N -0.782 120.472 121.223 0.053 0.000 2.093 75 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 75 L C 2.473 179.379 176.870 0.061 0.000 1.085 75 L CA 1.073 55.990 54.840 0.128 0.000 0.755 75 L CB -0.682 41.502 42.059 0.208 0.000 0.904 75 L HN 0.348 nan 8.230 nan 0.000 0.435 76 L N 0.078 121.307 121.223 0.009 0.000 1.989 76 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 76 L C 2.467 179.277 176.870 -0.099 0.000 1.071 76 L CA 1.915 56.730 54.840 -0.041 0.000 0.749 76 L CB -0.738 41.265 42.059 -0.093 0.000 0.890 76 L HN 0.241 nan 8.230 nan 0.000 0.431 77 c N 0.220 118.768 118.600 -0.087 0.000 2.437 77 c HA 0.053 4.622 4.570 -0.002 0.000 0.283 77 c C 2.678 176.796 174.090 0.046 0.000 1.424 77 c CA 0.380 56.691 56.329 -0.030 0.000 1.782 77 c CB -1.991 40.492 42.510 -0.046 0.000 1.833 77 c HN 0.782 nan 8.230 nan 0.000 0.532 78 G N 0.424 109.235 108.800 0.017 0.000 2.394 78 G HA2 0.061 4.020 3.960 -0.002 0.000 0.215 78 G HA3 0.061 4.020 3.960 -0.002 0.000 0.215 78 G C 1.855 176.658 174.900 -0.161 0.000 1.165 78 G CA 0.856 45.981 45.100 0.041 0.000 0.784 78 G HN 0.561 nan 8.290 nan 0.000 0.535 79 A N 0.242 122.765 122.820 -0.496 0.000 1.898 79 A HA 0.116 4.435 4.320 -0.002 0.000 0.216 79 A C 2.565 179.917 177.584 -0.386 0.000 1.181 79 A CA 1.649 53.111 52.037 -0.958 0.000 0.620 79 A CB -0.596 17.768 19.000 -1.060 0.000 0.819 79 A HN 0.223 nan 8.150 nan 0.000 0.442 80 V N 0.113 119.907 119.914 -0.200 0.000 2.343 80 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 80 V C 2.534 178.616 176.094 -0.020 0.000 1.051 80 V CA 1.950 64.201 62.300 -0.081 0.000 1.036 80 V CB -0.679 31.121 31.823 -0.039 0.000 0.654 80 V HN 0.571 nan 8.190 nan 0.000 0.451 81 L N 0.606 121.838 121.223 0.013 0.000 2.141 81 L HA -0.118 4.220 4.340 -0.002 0.000 0.209 81 L C 2.655 179.543 176.870 0.030 0.000 1.094 81 L CA 1.668 56.538 54.840 0.051 0.000 0.763 81 L CB -0.641 41.467 42.059 0.082 0.000 0.908 81 L HN 0.545 nan 8.230 nan 0.000 0.437 82 S N -0.428 115.278 115.700 0.009 0.000 2.447 82 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 82 S C 2.039 176.663 174.600 0.040 0.000 1.006 82 S CA 0.526 58.761 58.200 0.059 0.000 0.957 82 S CB -0.214 63.086 63.200 0.167 0.000 0.773 82 S HN 0.364 nan 8.310 nan 0.000 0.507 83 R N 0.413 120.914 120.500 0.001 0.000 2.093 83 R HA 0.151 4.490 4.340 -0.002 0.000 0.224 83 R C 2.223 178.535 176.300 0.021 0.000 1.101 83 R CA 1.122 57.228 56.100 0.011 0.000 0.979 83 R CB -0.525 29.770 30.300 -0.008 0.000 0.877 83 R HN 0.327 nan 8.270 nan 0.000 0.441 84 V N 1.514 121.441 119.914 0.022 0.000 2.407 84 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 84 V C 1.348 177.457 176.094 0.025 0.000 1.055 84 V CA 1.819 64.135 62.300 0.026 0.000 1.049 84 V CB -0.377 31.467 31.823 0.035 0.000 0.662 84 V HN 0.254 nan 8.190 nan 0.000 0.455 85 D N 0.557 120.974 120.400 0.029 0.000 2.178 85 D HA -0.045 4.593 4.640 -0.002 0.000 0.202 85 D C 1.981 178.298 176.300 0.029 0.000 0.974 85 D CA 1.458 55.474 54.000 0.028 0.000 0.841 85 D CB -0.153 40.669 40.800 0.036 0.000 0.953 85 D HN 0.468 nan 8.370 nan 0.000 0.478 86 A N -0.313 122.528 122.820 0.034 0.000 2.259 86 A HA 0.410 4.728 4.320 -0.002 0.000 0.208 86 A C 1.709 179.310 177.584 0.027 0.000 1.201 86 A CA 0.877 52.935 52.037 0.034 0.000 0.824 86 A CB -0.376 18.649 19.000 0.042 0.000 0.838 86 A HN 0.210 nan 8.150 nan 0.000 0.485 87 G N -0.884 107.931 108.800 0.024 0.000 2.168 87 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.257 87 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.257 87 G C 0.632 175.546 174.900 0.022 0.000 0.997 87 G CA 0.804 45.917 45.100 0.021 0.000 0.708 87 G HN 0.589 nan 8.290 nan 0.000 0.520 88 Q N -0.924 118.890 119.800 0.024 0.000 2.392 88 Q HA 0.319 4.658 4.340 -0.002 0.000 0.203 88 Q C 0.884 176.897 176.000 0.022 0.000 0.917 88 Q CA 1.057 56.874 55.803 0.023 0.000 0.939 88 Q CB 0.442 29.195 28.738 0.025 0.000 1.063 88 Q HN 0.627 nan 8.270 nan 0.000 0.516 89 E N -0.581 119.631 120.200 0.021 0.000 2.429 89 E HA 0.297 4.646 4.350 -0.002 0.000 0.276 89 E C -1.759 174.856 176.600 0.024 0.000 0.953 89 E CA -0.595 55.818 56.400 0.021 0.000 0.787 89 E CB 1.483 31.194 29.700 0.018 0.000 1.307 89 E HN -0.234 nan 8.360 nan 0.000 0.458 90 Q N 1.671 121.486 119.800 0.026 0.000 2.353 90 Q HA 0.455 4.794 4.340 -0.002 0.000 0.268 90 Q C 0.063 176.084 176.000 0.035 0.000 1.045 90 Q CA -0.274 55.546 55.803 0.028 0.000 0.811 90 Q CB 1.863 30.615 28.738 0.024 0.000 1.305 90 Q HN 0.730 nan 8.270 nan 0.000 0.447 91 L N 0.748 121.998 121.223 0.044 0.000 2.156 91 L HA 0.032 4.371 4.340 -0.002 0.000 0.208 91 L C 1.679 178.576 176.870 0.046 0.000 1.095 91 L CA 1.281 56.159 54.840 0.065 0.000 0.770 91 L CB -0.053 42.057 42.059 0.085 0.000 0.914 91 L HN 0.869 nan 8.230 nan 0.000 0.439 92 G N -0.519 108.301 108.800 0.032 0.000 2.511 92 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.217 92 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.217 92 G C 0.938 175.845 174.900 0.012 0.000 1.133 92 G CA -0.371 44.742 45.100 0.021 0.000 0.792 92 G HN 0.176 nan 8.290 nan 0.000 0.539 93 R N 0.814 121.323 120.500 0.015 0.000 2.523 93 R HA 0.099 4.438 4.340 -0.002 0.000 0.281 93 R C 0.464 176.760 176.300 -0.007 0.000 0.969 93 R CA -0.142 55.965 56.100 0.011 0.000 1.093 93 R CB 0.238 30.548 30.300 0.017 0.000 0.917 93 R HN 0.280 nan 8.270 nan 0.000 0.408 94 R N 4.487 124.977 120.500 -0.016 0.000 2.540 94 R HA 0.442 4.781 4.340 -0.002 0.000 0.287 94 R C -0.827 175.419 176.300 -0.089 0.000 0.980 94 R CA -0.525 55.531 56.100 -0.073 0.000 0.966 94 R CB 0.927 31.166 30.300 -0.102 0.000 1.106 94 R HN 0.566 nan 8.270 nan 0.000 0.480 95 I N 3.255 123.739 120.570 -0.145 0.000 2.582 95 I HA 0.330 4.499 4.170 -0.002 0.000 0.292 95 I C -0.485 175.572 176.117 -0.101 0.000 1.066 95 I CA -0.976 60.290 61.300 -0.057 0.000 1.053 95 I CB 2.021 40.041 38.000 0.033 0.000 1.241 95 I HN 0.589 nan 8.210 nan 0.000 0.421 96 H N 5.264 124.428 119.070 0.157 0.000 2.499 96 H HA 0.603 5.158 4.556 -0.002 0.000 0.340 96 H C -1.261 174.185 175.328 0.196 0.000 1.148 96 H CA -0.231 55.873 56.048 0.094 0.000 1.215 96 H CB 2.256 32.017 29.762 -0.000 0.000 1.529 96 H HN 0.563 nan 8.280 nan 0.000 0.510 97 Y N -1.500 118.885 120.300 0.142 0.000 2.764 97 Y HA 0.535 5.084 4.550 -0.002 0.000 0.331 97 Y C -0.841 175.097 175.900 0.064 0.000 1.280 97 Y CA -1.172 56.975 58.100 0.078 0.000 1.065 97 Y CB 0.679 39.167 38.460 0.047 0.000 1.319 97 Y HN 0.547 nan 8.280 nan 0.000 0.453 98 S N -0.851 114.958 115.700 0.180 0.000 2.709 98 S HA 0.299 4.768 4.470 -0.002 0.000 0.302 98 S C 0.324 175.004 174.600 0.134 0.000 1.127 98 S CA -0.681 57.561 58.200 0.070 0.000 0.905 98 S CB 1.973 65.192 63.200 0.030 0.000 1.151 98 S HN 0.851 nan 8.310 nan 0.000 0.510 99 Q N 0.694 120.534 119.800 0.066 0.000 2.308 99 Q HA -0.163 4.176 4.340 -0.002 0.000 0.209 99 Q C 1.745 177.781 176.000 0.059 0.000 0.985 99 Q CA 1.590 57.431 55.803 0.063 0.000 0.881 99 Q CB -0.274 28.480 28.738 0.028 0.000 0.917 99 Q HN 0.716 nan 8.270 nan 0.000 0.443 100 N N -0.158 118.574 118.700 0.053 0.000 2.309 100 N HA -0.134 4.605 4.740 -0.002 0.000 0.182 100 N C 0.413 175.948 175.510 0.041 0.000 1.018 100 N CA 1.224 54.295 53.050 0.036 0.000 0.876 100 N CB 0.147 38.650 38.487 0.027 0.000 0.972 100 N HN 0.352 nan 8.380 nan 0.000 0.434 101 D N 0.385 120.834 120.400 0.081 0.000 2.354 101 D HA 0.059 4.698 4.640 -0.002 0.000 0.209 101 D C 0.377 176.708 176.300 0.052 0.000 1.015 101 D CA 0.019 54.060 54.000 0.069 0.000 0.867 101 D CB 0.644 41.509 40.800 0.109 0.000 0.933 101 D HN 0.254 nan 8.370 nan 0.000 0.520 102 L N 2.049 123.315 121.223 0.072 0.000 2.462 102 L HA 0.087 4.426 4.340 -0.002 0.000 0.272 102 L C 0.491 177.382 176.870 0.033 0.000 1.166 102 L CA -0.344 54.526 54.840 0.051 0.000 0.880 102 L CB 0.836 42.935 42.059 0.067 0.000 1.142 102 L HN -0.181 nan 8.230 nan 0.000 0.473 103 V N -0.038 119.893 119.914 0.028 0.000 2.994 103 V HA 0.490 4.609 4.120 -0.002 0.000 0.318 103 V C -0.074 176.051 176.094 0.052 0.000 1.085 103 V CA -1.200 61.127 62.300 0.044 0.000 0.998 103 V CB 1.550 33.411 31.823 0.063 0.000 1.063 103 V HN 0.809 nan 8.190 nan 0.000 0.447 104 E N 1.169 121.414 120.200 0.075 0.000 2.459 104 E HA 0.116 4.465 4.350 -0.002 0.000 0.264 104 E C -0.367 176.328 176.600 0.159 0.000 1.055 104 E CA 0.126 56.587 56.400 0.102 0.000 0.957 104 E CB -0.117 29.647 29.700 0.107 0.000 0.952 104 E HN 1.063 nan 8.360 nan 0.000 0.448 105 Y N 0.871 121.186 120.300 0.025 0.000 3.018 105 Y HA -0.268 4.280 4.550 -0.002 0.000 0.181 105 Y C -1.111 174.799 175.900 0.017 0.000 1.542 105 Y CA 0.595 58.708 58.100 0.022 0.000 0.975 105 Y CB -1.222 37.253 38.460 0.025 0.000 1.379 105 Y HN 0.481 nan 8.280 nan 0.000 0.423 106 S N 3.663 119.145 115.700 -0.363 0.000 2.128 106 S HA 0.218 4.687 4.470 -0.002 0.000 0.157 106 S C -1.495 172.943 174.600 -0.269 0.000 1.650 106 S CA -0.415 57.601 58.200 -0.306 0.000 1.269 106 S CB 1.046 64.170 63.200 -0.128 0.000 1.227 106 S HN 0.343 nan 8.310 nan 0.000 0.405 107 P HA -0.101 nan 4.420 nan 0.000 0.216 107 P C 1.298 178.532 177.300 -0.109 0.000 1.150 107 P CA 0.988 63.947 63.100 -0.234 0.000 0.843 107 P CB 0.114 31.654 31.700 -0.267 0.000 0.787 108 V N -0.235 119.628 119.914 -0.086 0.000 2.403 108 V HA -0.125 3.994 4.120 -0.002 0.000 0.239 108 V C 2.764 178.927 176.094 0.115 0.000 1.041 108 V CA 2.211 64.531 62.300 0.033 0.000 1.051 108 V CB -2.145 29.702 31.823 0.039 0.000 0.704 108 V HN 0.177 nan 8.190 nan 0.000 0.472 109 T N 1.133 115.723 114.554 0.060 0.000 2.685 109 T HA -0.355 3.994 4.350 -0.002 0.000 0.268 109 T C 1.683 176.508 174.700 0.209 0.000 1.034 109 T CA 2.167 64.344 62.100 0.128 0.000 1.149 109 T CB -0.760 68.043 68.868 -0.109 0.000 0.860 109 T HN 0.789 nan 8.240 nan 0.000 0.449 110 E N 1.344 121.588 120.200 0.073 0.000 2.333 110 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 110 E C 2.073 178.666 176.600 -0.011 0.000 1.007 110 E CA 0.959 57.392 56.400 0.055 0.000 0.845 110 E CB -0.258 29.445 29.700 0.006 0.000 0.766 110 E HN 0.507 nan 8.360 nan 0.000 0.507 111 K N -0.343 120.003 120.400 -0.090 0.000 2.305 111 K HA -0.004 4.315 4.320 -0.002 0.000 0.199 111 K C 0.268 176.504 176.600 -0.607 0.000 1.047 111 K CA 0.850 56.926 56.287 -0.352 0.000 0.976 111 K CB 0.204 32.423 32.500 -0.467 0.000 0.765 111 K HN 0.311 nan 8.250 nan 0.000 0.474 112 H N -0.397 118.715 119.070 0.071 0.000 2.492 112 H HA 0.175 4.730 4.556 -0.002 0.000 0.264 112 H C 0.842 176.128 175.328 -0.070 0.000 1.150 112 H CA -0.273 55.797 56.048 0.037 0.000 0.962 112 H CB 0.327 30.133 29.762 0.074 0.000 1.766 112 H HN -0.043 nan 8.280 nan 0.000 0.589 113 L N -0.181 121.010 121.223 -0.053 0.000 2.051 113 L HA -0.246 4.093 4.340 -0.002 0.000 0.214 113 L C 1.762 178.491 176.870 -0.234 0.000 1.076 113 L CA 1.823 56.520 54.840 -0.238 0.000 0.758 113 L CB -0.397 41.598 42.059 -0.107 0.000 0.890 113 L HN 0.454 nan 8.230 nan 0.000 0.433 114 T N -0.496 114.006 114.554 -0.087 0.000 2.614 114 T HA -0.164 4.185 4.350 -0.002 0.000 0.263 114 T C 1.261 175.982 174.700 0.035 0.000 1.055 114 T CA 1.691 63.773 62.100 -0.031 0.000 1.162 114 T CB -0.203 68.656 68.868 -0.015 0.000 0.863 114 T HN 0.423 nan 8.240 nan 0.000 0.414 115 D N 0.622 121.069 120.400 0.079 0.000 2.349 115 D HA 0.289 4.928 4.640 -0.002 0.000 0.215 115 D C 1.352 177.685 176.300 0.056 0.000 1.016 115 D CA 0.628 54.700 54.000 0.120 0.000 0.870 115 D CB -0.373 40.492 40.800 0.108 0.000 0.917 115 D HN 0.532 nan 8.370 nan 0.000 0.524 116 G N 0.868 109.651 108.800 -0.029 0.000 2.752 116 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.234 116 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.234 116 G C -0.523 174.360 174.900 -0.028 0.000 1.367 116 G CA -0.151 44.851 45.100 -0.163 0.000 0.879 116 G HN 0.190 nan 8.290 nan 0.000 0.563 117 M N 0.215 119.807 119.600 -0.014 0.000 2.470 117 M HA 0.490 4.969 4.480 -0.002 0.000 0.285 117 M C 0.552 176.803 176.300 -0.083 0.000 1.213 117 M CA -0.292 54.967 55.300 -0.068 0.000 0.901 117 M CB 2.660 35.227 32.600 -0.056 0.000 1.718 117 M HN 1.127 nan 8.290 nan 0.000 0.469 118 T N -1.346 113.160 114.554 -0.080 0.000 2.788 118 T HA 0.331 4.680 4.350 -0.002 0.000 0.287 118 T C 1.108 175.782 174.700 -0.043 0.000 1.007 118 T CA -0.868 61.202 62.100 -0.050 0.000 1.005 118 T CB 0.807 69.659 68.868 -0.027 0.000 1.012 118 T HN 0.405 nan 8.240 nan 0.000 0.530 119 V N 1.185 121.088 119.914 -0.019 0.000 2.282 119 V HA -0.193 3.926 4.120 -0.002 0.000 0.249 119 V C 3.020 179.104 176.094 -0.018 0.000 1.057 119 V CA 2.423 64.711 62.300 -0.019 0.000 1.032 119 V CB -1.063 30.769 31.823 0.014 0.000 0.645 119 V HN 0.955 nan 8.190 nan 0.000 0.447 120 R N 0.320 120.851 120.500 0.053 0.000 2.096 120 R HA -0.245 4.094 4.340 -0.002 0.000 0.240 120 R C 2.264 178.581 176.300 0.029 0.000 1.139 120 R CA 2.344 58.536 56.100 0.154 0.000 0.952 120 R CB -0.266 30.151 30.300 0.196 0.000 0.854 120 R HN 0.723 nan 8.270 nan 0.000 0.436 121 E N 0.471 120.653 120.200 -0.031 0.000 2.150 121 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 121 E C 2.154 178.645 176.600 -0.181 0.000 0.985 121 E CA 1.173 57.517 56.400 -0.093 0.000 0.814 121 E CB -0.151 29.484 29.700 -0.108 0.000 0.752 121 E HN 0.385 nan 8.360 nan 0.000 0.466 122 L N 0.496 121.608 121.223 -0.185 0.000 2.083 122 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 122 L C 2.511 179.181 176.870 -0.335 0.000 1.083 122 L CA 0.640 55.348 54.840 -0.221 0.000 0.752 122 L CB -0.462 41.489 42.059 -0.179 0.000 0.899 122 L HN 0.292 nan 8.230 nan 0.000 0.433 123 c N -1.183 117.128 118.600 -0.481 0.000 2.446 123 c HA -0.147 4.422 4.570 -0.002 0.000 0.277 123 c C 3.378 176.819 174.090 -1.082 0.000 1.275 123 c CA 1.309 57.130 56.329 -0.846 0.000 1.727 123 c CB -0.423 41.288 42.510 -1.331 0.000 2.010 123 c HN 0.580 nan 8.230 nan 0.000 0.486 124 S N 0.624 115.715 115.700 -1.016 0.000 2.359 124 S HA -0.161 4.308 4.470 -0.002 0.000 0.224 124 S C 2.040 176.410 174.600 -0.384 0.000 1.035 124 S CA 1.847 59.619 58.200 -0.713 0.000 1.018 124 S CB -0.345 62.719 63.200 -0.227 0.000 0.876 124 S HN 0.619 nan 8.310 nan 0.000 0.448 125 A N 1.143 123.786 122.820 -0.295 0.000 1.933 125 A HA 0.229 4.548 4.320 -0.002 0.000 0.218 125 A C 2.439 179.901 177.584 -0.203 0.000 1.175 125 A CA 1.835 53.754 52.037 -0.196 0.000 0.628 125 A CB -1.283 17.621 19.000 -0.161 0.000 0.814 125 A HN 0.761 nan 8.150 nan 0.000 0.444 126 A N -0.225 122.433 122.820 -0.269 0.000 1.898 126 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 126 A C 2.116 179.572 177.584 -0.214 0.000 1.181 126 A CA 1.510 53.405 52.037 -0.237 0.000 0.620 126 A CB -0.454 18.377 19.000 -0.283 0.000 0.819 126 A HN 0.495 nan 8.150 nan 0.000 0.442 127 I N -0.426 119.986 120.570 -0.263 0.000 2.339 127 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 127 I C 2.748 178.811 176.117 -0.090 0.000 1.096 127 I CA 1.700 62.895 61.300 -0.176 0.000 1.408 127 I CB -0.524 37.370 38.000 -0.175 0.000 1.092 127 I HN 0.500 nan 8.210 nan 0.000 0.423 128 T N -1.680 112.818 114.554 -0.093 0.000 3.023 128 T HA 0.031 4.379 4.350 -0.002 0.000 0.266 128 T C 1.455 176.149 174.700 -0.010 0.000 1.093 128 T CA 0.699 62.782 62.100 -0.027 0.000 1.129 128 T CB 0.196 69.062 68.868 -0.003 0.000 0.899 128 T HN 0.097 nan 8.240 nan 0.000 0.491 129 M N 0.380 119.968 119.600 -0.020 0.000 2.289 129 M HA 0.358 4.837 4.480 -0.002 0.000 0.335 129 M C 0.602 176.970 176.300 0.113 0.000 0.961 129 M CA 0.067 55.387 55.300 0.034 0.000 1.018 129 M CB 0.238 32.831 32.600 -0.011 0.000 1.678 129 M HN 0.299 nan 8.290 nan 0.000 0.589 130 S N 1.389 117.128 115.700 0.065 0.000 3.445 130 S HA -0.144 4.325 4.470 -0.002 0.000 0.319 130 S C 0.279 174.976 174.600 0.163 0.000 1.209 130 S CA 0.766 59.043 58.200 0.128 0.000 0.934 130 S CB -1.632 61.688 63.200 0.201 0.000 0.999 130 S HN 0.659 nan 8.310 nan 0.000 0.582 131 D N 1.244 121.626 120.400 -0.029 0.000 2.502 131 D HA 0.004 4.643 4.640 -0.002 0.000 0.249 131 D C 1.180 177.444 176.300 -0.059 0.000 1.188 131 D CA 0.220 54.129 54.000 -0.151 0.000 0.890 131 D CB 0.300 40.992 40.800 -0.181 0.000 1.140 131 D HN 0.219 nan 8.370 nan 0.000 0.505 132 N N 2.296 120.993 118.700 -0.005 0.000 2.084 132 N HA -0.126 4.613 4.740 -0.002 0.000 0.190 132 N C 1.628 177.158 175.510 0.032 0.000 1.030 132 N CA 1.176 54.273 53.050 0.078 0.000 0.849 132 N CB -0.317 38.256 38.487 0.144 0.000 1.012 132 N HN 0.426 nan 8.380 nan 0.000 0.423 133 T N 0.951 115.483 114.554 -0.036 0.000 2.746 133 T HA -0.065 4.284 4.350 -0.002 0.000 0.267 133 T C 1.892 176.515 174.700 -0.127 0.000 1.039 133 T CA 1.353 63.407 62.100 -0.076 0.000 1.142 133 T CB -0.380 68.411 68.868 -0.128 0.000 0.866 133 T HN 0.344 nan 8.240 nan 0.000 0.444 134 A N 1.219 123.945 122.820 -0.157 0.000 1.978 134 A HA 0.128 4.447 4.320 -0.002 0.000 0.220 134 A C 2.570 180.088 177.584 -0.111 0.000 1.170 134 A CA 1.812 53.743 52.037 -0.176 0.000 0.636 134 A CB -0.902 17.986 19.000 -0.185 0.000 0.810 134 A HN 0.518 nan 8.150 nan 0.000 0.448 135 A N 0.192 122.981 122.820 -0.052 0.000 1.872 135 A HA -0.143 4.176 4.320 -0.002 0.000 0.214 135 A C 1.922 179.571 177.584 0.109 0.000 1.187 135 A CA 1.644 53.686 52.037 0.008 0.000 0.614 135 A CB -0.566 18.486 19.000 0.086 0.000 0.826 135 A HN 0.508 nan 8.150 nan 0.000 0.442 136 N N 0.362 119.154 118.700 0.152 0.000 2.104 136 N HA -0.117 4.622 4.740 -0.002 0.000 0.190 136 N C 1.609 177.254 175.510 0.225 0.000 1.024 136 N CA 1.476 54.691 53.050 0.274 0.000 0.853 136 N CB -0.551 38.081 38.487 0.242 0.000 1.008 136 N HN 0.515 nan 8.380 nan 0.000 0.424 137 L N 0.242 121.502 121.223 0.062 0.000 2.056 137 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 137 L C 2.127 179.026 176.870 0.048 0.000 1.078 137 L CA 0.748 55.603 54.840 0.025 0.000 0.749 137 L CB -0.431 41.569 42.059 -0.099 0.000 0.901 137 L HN 0.114 nan 8.230 nan 0.000 0.433 138 L N -0.733 120.498 121.223 0.014 0.000 2.093 138 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 138 L C 2.496 179.383 176.870 0.029 0.000 1.085 138 L CA 0.996 55.834 54.840 -0.004 0.000 0.755 138 L CB -0.383 41.641 42.059 -0.059 0.000 0.904 138 L HN 0.238 nan 8.230 nan 0.000 0.435 139 L N -0.740 120.521 121.223 0.064 0.000 2.083 139 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 139 L C 2.631 179.553 176.870 0.087 0.000 1.083 139 L CA 1.454 56.283 54.840 -0.019 0.000 0.752 139 L CB -0.599 41.303 42.059 -0.262 0.000 0.899 139 L HN 0.288 nan 8.230 nan 0.000 0.433 140 T N -1.390 113.335 114.554 0.285 0.000 2.684 140 T HA -0.228 4.121 4.350 -0.002 0.000 0.267 140 T C 1.911 176.702 174.700 0.152 0.000 1.036 140 T CA 2.036 64.322 62.100 0.310 0.000 1.148 140 T CB -0.559 68.454 68.868 0.241 0.000 0.863 140 T HN 0.581 nan 8.240 nan 0.000 0.436 141 T N 2.016 116.627 114.554 0.094 0.000 2.737 141 T HA -0.144 4.204 4.350 -0.002 0.000 0.269 141 T C 1.989 176.712 174.700 0.038 0.000 1.040 141 T CA 1.590 63.723 62.100 0.055 0.000 1.142 141 T CB -0.870 68.016 68.868 0.031 0.000 0.861 141 T HN 0.674 nan 8.240 nan 0.000 0.456 142 I N -2.412 118.170 120.570 0.021 0.000 3.603 142 I HA 0.607 4.776 4.170 -0.002 0.000 0.297 142 I C 1.659 177.785 176.117 0.015 0.000 1.269 142 I CA 0.291 61.590 61.300 -0.002 0.000 1.361 142 I CB -0.120 37.850 38.000 -0.051 0.000 1.063 142 I HN 0.418 nan 8.210 nan 0.000 0.448 143 G N 0.319 109.145 108.800 0.044 0.000 2.164 143 G HA2 0.184 4.143 3.960 -0.002 0.000 0.154 143 G HA3 0.184 4.143 3.960 -0.002 0.000 0.154 143 G C 0.663 175.592 174.900 0.049 0.000 1.014 143 G CA -0.343 44.791 45.100 0.057 0.000 0.683 143 G HN 1.366 nan 8.290 nan 0.000 0.500 144 G N -0.398 108.400 108.800 -0.004 0.000 2.782 144 G HA2 0.103 4.062 3.960 -0.002 0.000 0.228 144 G HA3 0.103 4.062 3.960 -0.002 0.000 0.228 144 G C -0.801 173.923 174.900 -0.293 0.000 1.372 144 G CA 0.231 45.205 45.100 -0.210 0.000 0.862 144 G HN 0.532 nan 8.290 nan 0.000 0.547 145 P HA -0.121 nan 4.420 nan 0.000 0.216 145 P C 1.905 179.112 177.300 -0.154 0.000 1.154 145 P CA 2.034 64.921 63.100 -0.355 0.000 0.865 145 P CB -0.016 31.434 31.700 -0.416 0.000 0.789 146 K N -0.275 120.072 120.400 -0.088 0.000 2.097 146 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 146 K C 1.968 178.566 176.600 -0.004 0.000 1.049 146 K CA 1.237 57.505 56.287 -0.030 0.000 0.933 146 K CB -0.936 31.562 32.500 -0.003 0.000 0.717 146 K HN 0.208 nan 8.250 nan 0.000 0.442 147 E N 0.209 120.408 120.200 -0.001 0.000 2.107 147 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 147 E C 1.940 178.588 176.600 0.079 0.000 0.982 147 E CA 0.426 56.849 56.400 0.038 0.000 0.809 147 E CB -0.238 29.479 29.700 0.028 0.000 0.756 147 E HN 0.098 nan 8.360 nan 0.000 0.459 148 L N 1.238 122.481 121.223 0.033 0.000 2.017 148 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 148 L C 2.169 179.145 176.870 0.176 0.000 1.073 148 L CA 1.912 56.808 54.840 0.093 0.000 0.745 148 L CB -1.017 41.053 42.059 0.018 0.000 0.894 148 L HN 0.029 nan 8.230 nan 0.000 0.432 149 T N -0.070 114.537 114.554 0.089 0.000 2.720 149 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 149 T C 1.886 176.670 174.700 0.140 0.000 1.037 149 T CA 1.436 63.594 62.100 0.097 0.000 1.144 149 T CB -0.576 68.313 68.868 0.034 0.000 0.864 149 T HN 0.528 nan 8.240 nan 0.000 0.444 150 A N 0.908 123.799 122.820 0.118 0.000 1.933 150 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 150 A C 1.996 179.685 177.584 0.176 0.000 1.175 150 A CA 1.253 53.359 52.037 0.115 0.000 0.628 150 A CB -0.898 18.148 19.000 0.077 0.000 0.814 150 A HN 0.500 nan 8.150 nan 0.000 0.444 151 F N 0.714 120.704 119.950 0.066 0.000 2.102 151 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 151 F C 1.860 177.713 175.800 0.088 0.000 1.105 151 F CA 1.729 59.770 58.000 0.069 0.000 1.239 151 F CB -0.318 38.714 39.000 0.053 0.000 0.991 151 F HN 0.142 nan 8.300 nan 0.000 0.474 152 L N -0.622 120.623 121.223 0.037 0.000 2.027 152 L HA -0.232 4.107 4.340 -0.002 0.000 0.206 152 L C 2.563 179.418 176.870 -0.024 0.000 1.074 152 L CA 1.905 56.718 54.840 -0.044 0.000 0.745 152 L CB -1.166 40.964 42.059 0.118 0.000 0.898 152 L HN 0.239 nan 8.230 nan 0.000 0.433 153 H N 0.111 119.191 119.070 0.017 0.000 2.387 153 H HA -0.162 4.393 4.556 -0.002 0.000 0.299 153 H C 2.277 177.654 175.328 0.081 0.000 1.099 153 H CA 1.705 57.817 56.048 0.106 0.000 1.315 153 H CB 0.178 29.970 29.762 0.050 0.000 1.380 153 H HN 0.230 nan 8.280 nan 0.000 0.513 154 N N 0.485 119.258 118.700 0.120 0.000 2.120 154 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 154 N C 1.720 177.190 175.510 -0.066 0.000 1.024 154 N CA 1.661 54.733 53.050 0.035 0.000 0.852 154 N CB -0.120 38.350 38.487 -0.028 0.000 1.003 154 N HN 0.598 nan 8.380 nan 0.000 0.424 155 M N -2.004 117.473 119.600 -0.204 0.000 2.633 155 M HA 0.267 4.746 4.480 -0.002 0.000 0.226 155 M C 0.829 177.026 176.300 -0.171 0.000 1.137 155 M CA 0.851 56.021 55.300 -0.216 0.000 1.020 155 M CB 0.395 32.788 32.600 -0.345 0.000 1.675 155 M HN 0.034 nan 8.290 nan 0.000 0.500 156 G N 0.447 109.145 108.800 -0.170 0.000 2.179 156 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 156 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 156 G C -0.560 174.035 174.900 -0.508 0.000 0.990 156 G CA 0.086 44.989 45.100 -0.329 0.000 0.646 156 G HN 0.595 nan 8.290 nan 0.000 0.517 157 D N 0.202 120.418 120.400 -0.306 0.000 2.443 157 D HA 0.471 5.109 4.640 -0.002 0.000 0.221 157 D C 0.993 177.217 176.300 -0.127 0.000 1.097 157 D CA -0.523 53.344 54.000 -0.221 0.000 0.865 157 D CB -0.071 40.677 40.800 -0.086 0.000 1.034 157 D HN 0.535 nan 8.370 nan 0.000 0.511 158 H N 1.517 120.444 119.070 -0.237 0.000 2.529 158 H HA 0.152 4.706 4.556 -0.002 0.000 0.277 158 H C 1.325 176.645 175.328 -0.013 0.000 1.004 158 H CA -0.301 55.610 56.048 -0.230 0.000 1.167 158 H CB 1.374 30.970 29.762 -0.277 0.000 1.445 158 H HN 0.181 nan 8.280 nan 0.000 0.554 159 V N -0.076 119.884 119.914 0.077 0.000 2.743 159 V HA -0.047 4.072 4.120 -0.002 0.000 0.237 159 V C 0.940 177.067 176.094 0.055 0.000 1.113 159 V CA 0.701 63.037 62.300 0.060 0.000 1.141 159 V CB 0.649 32.488 31.823 0.026 0.000 0.873 159 V HN 0.227 nan 8.190 nan 0.000 0.486 160 T N 4.675 119.258 114.554 0.049 0.000 2.831 160 T HA 0.226 4.575 4.350 -0.002 0.000 0.291 160 T C -0.024 174.709 174.700 0.055 0.000 0.981 160 T CA 0.368 62.497 62.100 0.049 0.000 1.174 160 T CB -0.281 68.624 68.868 0.062 0.000 0.929 160 T HN 0.579 nan 8.240 nan 0.000 0.532 161 R N 2.417 122.932 120.500 0.024 0.000 2.621 161 R HA 0.702 5.041 4.340 -0.002 0.000 0.284 161 R C -1.735 174.538 176.300 -0.046 0.000 0.998 161 R CA -1.149 54.955 56.100 0.005 0.000 0.895 161 R CB 1.132 31.434 30.300 0.003 0.000 1.195 161 R HN 0.409 nan 8.270 nan 0.000 0.450 162 L N 2.477 123.654 121.223 -0.077 0.000 2.305 162 L HA 0.402 4.741 4.340 -0.002 0.000 0.284 162 L C -0.743 176.020 176.870 -0.178 0.000 1.013 162 L CA 0.133 54.865 54.840 -0.179 0.000 0.819 162 L CB 1.830 43.729 42.059 -0.267 0.000 1.227 162 L HN 0.802 nan 8.230 nan 0.000 0.417 163 D N 2.232 122.526 120.400 -0.176 0.000 2.525 163 D HA 0.208 4.847 4.640 -0.002 0.000 0.248 163 D C 0.229 176.446 176.300 -0.138 0.000 1.000 163 D CA 0.454 54.380 54.000 -0.124 0.000 0.923 163 D CB 0.433 41.194 40.800 -0.065 0.000 1.101 163 D HN 0.406 nan 8.370 nan 0.000 0.493 164 R N -0.741 119.659 120.500 -0.167 0.000 2.893 164 R HA 0.555 4.894 4.340 -0.002 0.000 0.245 164 R C -1.005 175.162 176.300 -0.221 0.000 1.192 164 R CA -0.875 55.181 56.100 -0.073 0.000 1.077 164 R CB 1.028 31.345 30.300 0.027 0.000 1.253 164 R HN -0.031 nan 8.270 nan 0.000 0.505 165 W N 0.113 121.365 121.300 -0.081 0.000 2.481 165 W HA 0.327 4.987 4.660 -0.001 0.000 0.369 165 W C 0.137 176.641 176.519 -0.025 0.000 1.235 165 W CA -0.555 56.757 57.345 -0.055 0.000 1.344 165 W CB 0.484 29.933 29.460 -0.018 0.000 1.360 165 W HN 0.134 nan 8.180 nan 0.000 0.658 166 E N 2.157 122.522 120.200 0.275 0.000 2.338 166 E HA 0.106 4.455 4.350 -0.002 0.000 0.272 166 E C -1.771 174.934 176.600 0.175 0.000 1.029 166 E CA -1.149 55.375 56.400 0.207 0.000 0.872 166 E CB 1.175 31.012 29.700 0.230 0.000 1.015 166 E HN 0.097 nan 8.360 nan 0.000 0.417 167 P HA 0.254 nan 4.420 nan 0.000 0.289 167 P C 0.080 177.435 177.300 0.091 0.000 1.599 167 P CA -0.015 63.158 63.100 0.122 0.000 1.239 167 P CB 0.528 32.295 31.700 0.112 0.000 1.581 168 E N 0.497 120.751 120.200 0.089 0.000 2.268 168 E HA -0.098 4.251 4.350 -0.002 0.000 0.195 168 E C 1.667 178.292 176.600 0.042 0.000 0.995 168 E CA 0.828 57.266 56.400 0.064 0.000 0.836 168 E CB -0.692 29.049 29.700 0.068 0.000 0.763 168 E HN 0.271 nan 8.360 nan 0.000 0.491 169 L N -0.715 120.526 121.223 0.030 0.000 2.549 169 L HA 0.002 4.341 4.340 -0.002 0.000 0.229 169 L C 0.947 177.822 176.870 0.007 0.000 1.158 169 L CA 1.317 56.144 54.840 -0.021 0.000 0.842 169 L CB -0.181 41.799 42.059 -0.131 0.000 0.952 169 L HN -0.026 nan 8.230 nan 0.000 0.452 170 N N 0.114 118.839 118.700 0.042 0.000 2.270 170 N HA -0.013 4.725 4.740 -0.002 0.000 0.198 170 N C 1.071 176.605 175.510 0.040 0.000 1.117 170 N CA 0.177 53.259 53.050 0.053 0.000 0.845 170 N CB 0.167 38.696 38.487 0.069 0.000 0.980 170 N HN 0.607 nan 8.380 nan 0.000 0.486 171 E N 1.537 121.754 120.200 0.028 0.000 2.058 171 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 171 E C 0.481 177.092 176.600 0.019 0.000 0.997 171 E CA 1.092 57.505 56.400 0.022 0.000 0.801 171 E CB -0.077 29.633 29.700 0.016 0.000 0.746 171 E HN 0.335 nan 8.360 nan 0.000 0.450 172 A N 0.840 123.667 122.820 0.013 0.000 2.739 172 A HA -0.209 4.110 4.320 -0.002 0.000 0.296 172 A C 0.412 177.996 177.584 -0.001 0.000 1.488 172 A CA 0.705 52.747 52.037 0.009 0.000 0.746 172 A CB -2.648 16.369 19.000 0.028 0.000 1.047 172 A HN 0.428 nan 8.150 nan 0.000 0.477 173 I N -1.183 119.383 120.570 -0.007 0.000 2.556 173 I HA 0.592 4.761 4.170 -0.002 0.000 0.284 173 I C -1.982 174.121 176.117 -0.023 0.000 1.114 173 I CA -1.925 59.369 61.300 -0.010 0.000 1.418 173 I CB 0.152 38.148 38.000 -0.008 0.000 1.394 173 I HN 0.152 nan 8.210 nan 0.000 0.552 174 P HA 0.004 nan 4.420 nan 0.000 0.259 174 P C -0.398 176.874 177.300 -0.046 0.000 1.163 174 P CA 0.649 63.726 63.100 -0.039 0.000 0.760 174 P CB 0.123 31.805 31.700 -0.030 0.000 0.762 175 N N -0.739 117.922 118.700 -0.066 0.000 2.936 175 N HA -0.179 4.560 4.740 -0.002 0.000 0.236 175 N C -0.004 175.473 175.510 -0.055 0.000 0.930 175 N CA 1.160 54.171 53.050 -0.065 0.000 0.966 175 N CB -1.742 36.715 38.487 -0.050 0.000 1.090 175 N HN 0.495 nan 8.380 nan 0.000 0.592 176 D N 1.271 121.642 120.400 -0.049 0.000 2.351 176 D HA 0.146 4.785 4.640 -0.002 0.000 0.251 176 D C 0.975 177.247 176.300 -0.047 0.000 1.137 176 D CA 0.257 54.233 54.000 -0.040 0.000 0.879 176 D CB 0.653 41.435 40.800 -0.030 0.000 1.181 176 D HN 0.195 nan 8.370 nan 0.000 0.448 177 E N 2.063 122.239 120.200 -0.040 0.000 2.442 177 E HA 0.025 4.374 4.350 -0.002 0.000 0.195 177 E C 0.191 176.768 176.600 -0.038 0.000 1.030 177 E CA 0.018 56.394 56.400 -0.041 0.000 0.869 177 E CB 0.381 30.062 29.700 -0.031 0.000 0.857 177 E HN 0.286 nan 8.360 nan 0.000 0.505 178 R N 2.231 122.710 120.500 -0.036 0.000 2.522 178 R HA -0.024 4.315 4.340 -0.002 0.000 0.284 178 R C -0.322 175.944 176.300 -0.056 0.000 1.032 178 R CA 0.337 56.412 56.100 -0.042 0.000 1.049 178 R CB 0.097 30.376 30.300 -0.035 0.000 0.956 178 R HN 0.078 nan 8.270 nan 0.000 0.422 179 D N 0.388 120.744 120.400 -0.073 0.000 2.746 179 D HA -0.148 4.491 4.640 -0.002 0.000 0.236 179 D C -0.229 176.028 176.300 -0.071 0.000 1.129 179 D CA 1.645 55.587 54.000 -0.097 0.000 0.691 179 D CB -1.170 39.560 40.800 -0.116 0.000 1.077 179 D HN 0.750 nan 8.370 nan 0.000 0.432 180 T N -3.896 110.623 114.554 -0.058 0.000 2.907 180 T HA 0.752 5.101 4.350 -0.002 0.000 0.290 180 T C 0.065 174.736 174.700 -0.049 0.000 1.066 180 T CA -0.509 61.553 62.100 -0.064 0.000 1.012 180 T CB 3.414 72.245 68.868 -0.062 0.000 1.184 180 T HN 0.039 nan 8.240 nan 0.000 0.522 181 T N -0.420 114.089 114.554 -0.074 0.000 2.696 181 T HA 0.706 5.055 4.350 -0.002 0.000 0.291 181 T C -1.522 173.178 174.700 0.001 0.000 1.095 181 T CA -0.899 61.183 62.100 -0.031 0.000 1.026 181 T CB 1.473 70.331 68.868 -0.017 0.000 1.390 181 T HN 0.719 nan 8.240 nan 0.000 0.513 182 M N 1.732 121.362 119.600 0.050 0.000 2.465 182 M HA 0.388 4.867 4.480 -0.002 0.000 0.316 182 M C -1.866 174.508 176.300 0.123 0.000 1.121 182 M CA -2.187 53.179 55.300 0.111 0.000 0.934 182 M CB 2.584 35.232 32.600 0.080 0.000 1.692 182 M HN 0.351 nan 8.290 nan 0.000 0.444 183 P HA -0.171 nan 4.420 nan 0.000 0.216 183 P C 0.914 178.257 177.300 0.072 0.000 1.150 183 P CA 1.603 64.785 63.100 0.137 0.000 0.843 183 P CB -0.008 31.739 31.700 0.079 0.000 0.787 184 A N -0.143 122.707 122.820 0.051 0.000 1.877 184 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 184 A C 2.339 179.931 177.584 0.012 0.000 1.186 184 A CA 2.168 54.216 52.037 0.018 0.000 0.620 184 A CB -1.552 17.456 19.000 0.013 0.000 0.822 184 A HN 0.204 nan 8.150 nan 0.000 0.443 185 A N -0.927 121.907 122.820 0.024 0.000 1.855 185 A HA -0.088 4.231 4.320 -0.002 0.000 0.215 185 A C 2.212 179.816 177.584 0.034 0.000 1.191 185 A CA 2.282 54.326 52.037 0.012 0.000 0.613 185 A CB -0.567 18.441 19.000 0.013 0.000 0.829 185 A HN 0.564 nan 8.150 nan 0.000 0.442 186 M N 0.440 120.086 119.600 0.077 0.000 2.108 186 M HA -0.092 4.387 4.480 -0.002 0.000 0.261 186 M C 2.129 178.470 176.300 0.069 0.000 1.066 186 M CA 1.858 57.222 55.300 0.107 0.000 1.107 186 M CB -0.684 32.043 32.600 0.212 0.000 1.356 186 M HN 0.392 nan 8.290 nan 0.000 0.406 187 A N -0.715 122.130 122.820 0.041 0.000 1.865 187 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 187 A C 2.293 179.879 177.584 0.003 0.000 1.191 187 A CA 2.831 54.873 52.037 0.007 0.000 0.623 187 A CB -1.756 17.229 19.000 -0.025 0.000 0.826 187 A HN 0.711 nan 8.150 nan 0.000 0.444 188 T N -3.790 110.761 114.554 -0.006 0.000 2.867 188 T HA -0.092 4.256 4.350 -0.002 0.000 0.268 188 T C 1.765 176.457 174.700 -0.013 0.000 1.057 188 T CA 1.940 64.029 62.100 -0.018 0.000 1.136 188 T CB -0.815 68.031 68.868 -0.037 0.000 0.874 188 T HN 0.306 nan 8.240 nan 0.000 0.466 189 T N 1.997 116.551 114.554 -0.000 0.000 2.777 189 T HA 0.095 4.444 4.350 -0.002 0.000 0.266 189 T C 1.731 176.453 174.700 0.038 0.000 1.040 189 T CA 1.059 63.165 62.100 0.011 0.000 1.141 189 T CB -0.464 68.422 68.868 0.030 0.000 0.868 189 T HN 0.242 nan 8.240 nan 0.000 0.444 190 L N 1.436 122.689 121.223 0.048 0.000 2.141 190 L HA 0.072 4.411 4.340 -0.002 0.000 0.209 190 L C 2.441 179.339 176.870 0.047 0.000 1.094 190 L CA 1.667 56.543 54.840 0.060 0.000 0.763 190 L CB -0.489 41.605 42.059 0.059 0.000 0.908 190 L HN 0.072 nan 8.230 nan 0.000 0.437 191 R N -0.351 120.166 120.500 0.027 0.000 2.073 191 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 191 R C 2.243 178.552 176.300 0.014 0.000 1.134 191 R CA 1.781 57.891 56.100 0.017 0.000 0.952 191 R CB -0.134 30.166 30.300 0.001 0.000 0.850 191 R HN 0.357 nan 8.270 nan 0.000 0.433 192 K N 0.391 120.796 120.400 0.007 0.000 2.057 192 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 192 K C 2.193 178.808 176.600 0.026 0.000 1.049 192 K CA 1.560 57.849 56.287 0.003 0.000 0.931 192 K CB -0.214 32.274 32.500 -0.021 0.000 0.714 192 K HN 0.196 nan 8.250 nan 0.000 0.440 193 L N 0.912 122.166 121.223 0.052 0.000 1.989 193 L HA -0.233 4.106 4.340 -0.002 0.000 0.211 193 L C 2.406 179.315 176.870 0.065 0.000 1.071 193 L CA 1.404 56.294 54.840 0.084 0.000 0.749 193 L CB -0.524 41.604 42.059 0.115 0.000 0.890 193 L HN 0.199 nan 8.230 nan 0.000 0.431 194 L N -0.985 120.272 121.223 0.056 0.000 2.156 194 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 194 L C 2.292 179.176 176.870 0.023 0.000 1.095 194 L CA 1.736 56.604 54.840 0.045 0.000 0.770 194 L CB -0.515 41.578 42.059 0.057 0.000 0.914 194 L HN 0.482 nan 8.230 nan 0.000 0.439 195 T N -4.786 109.777 114.554 0.016 0.000 3.016 195 T HA 0.221 4.570 4.350 -0.002 0.000 0.271 195 T C 0.959 175.658 174.700 -0.001 0.000 0.968 195 T CA 0.224 62.325 62.100 0.001 0.000 0.891 195 T CB 0.086 68.950 68.868 -0.007 0.000 1.149 195 T HN 0.140 nan 8.240 nan 0.000 0.524 196 G N 0.913 109.716 108.800 0.004 0.000 2.683 196 G HA2 0.333 4.292 3.960 -0.002 0.000 0.260 196 G HA3 0.333 4.292 3.960 -0.002 0.000 0.260 196 G C 0.324 175.226 174.900 0.004 0.000 1.238 196 G CA -0.449 44.651 45.100 -0.000 0.000 0.934 196 G HN 0.425 nan 8.290 nan 0.000 0.534 197 E N -0.521 119.680 120.200 0.001 0.000 2.481 197 E HA 0.040 4.389 4.350 -0.002 0.000 0.195 197 E C 2.404 179.014 176.600 0.016 0.000 1.047 197 E CA -0.353 56.050 56.400 0.005 0.000 0.867 197 E CB 0.030 29.731 29.700 0.000 0.000 0.858 197 E HN 0.437 nan 8.360 nan 0.000 0.513 198 L N 0.611 121.846 121.223 0.020 0.000 2.010 198 L HA -0.211 4.128 4.340 -0.002 0.000 0.219 198 L C 0.695 177.605 176.870 0.067 0.000 1.077 198 L CA 1.320 56.184 54.840 0.040 0.000 0.773 198 L CB 0.047 42.130 42.059 0.040 0.000 0.892 198 L HN 0.105 nan 8.230 nan 0.000 0.436 199 L N -1.380 119.880 121.223 0.063 0.000 2.334 199 L HA 0.285 4.624 4.340 -0.002 0.000 0.272 199 L C 0.444 177.333 176.870 0.032 0.000 1.020 199 L CA -0.833 54.044 54.840 0.062 0.000 0.812 199 L CB 1.682 43.781 42.059 0.066 0.000 1.264 199 L HN 0.135 nan 8.230 nan 0.000 0.439 200 T N -1.596 112.972 114.554 0.023 0.000 2.802 200 T HA 0.093 4.442 4.350 -0.002 0.000 0.305 200 T C 1.378 176.075 174.700 -0.005 0.000 1.053 200 T CA -0.655 61.449 62.100 0.007 0.000 1.058 200 T CB 0.923 69.792 68.868 0.001 0.000 0.988 200 T HN 0.444 nan 8.240 nan 0.000 0.539 201 L N 0.900 122.116 121.223 -0.013 0.000 2.043 201 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 201 L C 2.999 179.847 176.870 -0.036 0.000 1.075 201 L CA 2.303 57.130 54.840 -0.023 0.000 0.752 201 L CB -1.379 40.666 42.059 -0.024 0.000 0.891 201 L HN 1.010 nan 8.230 nan 0.000 0.432 202 A N -1.377 121.420 122.820 -0.038 0.000 1.930 202 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 202 A C 2.432 179.968 177.584 -0.080 0.000 1.175 202 A CA 1.925 53.928 52.037 -0.056 0.000 0.627 202 A CB -0.354 18.619 19.000 -0.046 0.000 0.815 202 A HN 0.457 nan 8.150 nan 0.000 0.443 203 S N -0.796 114.870 115.700 -0.056 0.000 2.406 203 S HA -0.037 4.432 4.470 -0.002 0.000 0.224 203 S C 2.046 176.608 174.600 -0.063 0.000 1.030 203 S CA 0.805 58.967 58.200 -0.064 0.000 0.958 203 S CB -0.220 62.971 63.200 -0.015 0.000 0.811 203 S HN 0.593 nan 8.310 nan 0.000 0.489 204 R N 1.085 121.566 120.500 -0.031 0.000 2.083 204 R HA -0.137 4.202 4.340 -0.002 0.000 0.237 204 R C 2.553 178.826 176.300 -0.046 0.000 1.137 204 R CA 1.527 57.617 56.100 -0.015 0.000 0.951 204 R CB -0.364 29.934 30.300 -0.003 0.000 0.851 204 R HN 0.244 nan 8.270 nan 0.000 0.434 205 Q N 0.963 120.721 119.800 -0.069 0.000 2.061 205 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 205 Q C 2.031 177.935 176.000 -0.161 0.000 0.984 205 Q CA 1.920 57.670 55.803 -0.087 0.000 0.846 205 Q CB -0.240 28.448 28.738 -0.082 0.000 0.902 205 Q HN 0.151 nan 8.270 nan 0.000 0.421 206 Q N -0.484 119.161 119.800 -0.257 0.000 2.135 206 Q HA -0.137 4.201 4.340 -0.002 0.000 0.204 206 Q C 1.844 177.466 176.000 -0.630 0.000 0.981 206 Q CA 1.588 57.075 55.803 -0.525 0.000 0.856 206 Q CB -0.530 27.853 28.738 -0.593 0.000 0.902 206 Q HN 0.474 nan 8.270 nan 0.000 0.425 207 L N -0.512 120.544 121.223 -0.278 0.000 2.056 207 L HA -0.024 4.315 4.340 -0.002 0.000 0.207 207 L C 2.024 178.932 176.870 0.064 0.000 1.078 207 L CA 1.494 56.333 54.840 -0.002 0.000 0.749 207 L CB -0.397 41.718 42.059 0.093 0.000 0.901 207 L HN 0.336 nan 8.230 nan 0.000 0.433 208 I N -0.207 120.378 120.570 0.026 0.000 2.264 208 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 208 I C 1.979 178.152 176.117 0.094 0.000 1.111 208 I CA 1.322 62.682 61.300 0.101 0.000 1.382 208 I CB -0.481 37.596 38.000 0.127 0.000 1.060 208 I HN 0.290 nan 8.210 nan 0.000 0.418 209 D N -0.114 120.280 120.400 -0.010 0.000 2.123 209 D HA -0.205 4.434 4.640 -0.002 0.000 0.196 209 D C 1.936 178.274 176.300 0.065 0.000 0.992 209 D CA 1.135 55.117 54.000 -0.031 0.000 0.833 209 D CB -0.232 40.463 40.800 -0.176 0.000 0.954 209 D HN 0.336 nan 8.370 nan 0.000 0.455 210 W N 0.681 121.986 121.300 0.010 0.000 2.358 210 W HA -0.006 4.653 4.660 -0.002 0.000 0.303 210 W C 2.377 178.886 176.519 -0.017 0.000 1.208 210 W CA 0.522 57.862 57.345 -0.008 0.000 1.274 210 W CB -0.957 28.495 29.460 -0.014 0.000 1.138 210 W HN 0.095 nan 8.180 nan 0.000 0.515 211 M N -0.441 119.288 119.600 0.215 0.000 2.175 211 M HA -0.172 4.307 4.480 -0.002 0.000 0.264 211 M C 1.977 178.288 176.300 0.018 0.000 1.063 211 M CA 1.714 57.072 55.300 0.098 0.000 1.119 211 M CB -0.732 31.923 32.600 0.091 0.000 1.377 211 M HN -0.027 nan 8.290 nan 0.000 0.415 212 E N 0.782 120.981 120.200 -0.002 0.000 2.150 212 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 212 E C 1.608 178.177 176.600 -0.051 0.000 0.985 212 E CA 1.157 57.492 56.400 -0.108 0.000 0.814 212 E CB 0.076 29.715 29.700 -0.102 0.000 0.752 212 E HN 0.472 nan 8.360 nan 0.000 0.466 213 A N 1.023 123.858 122.820 0.024 0.000 2.238 213 A HA -0.041 4.278 4.320 -0.002 0.000 0.208 213 A C 0.502 178.101 177.584 0.025 0.000 1.177 213 A CA 0.062 52.120 52.037 0.035 0.000 0.804 213 A CB -0.159 18.893 19.000 0.085 0.000 0.823 213 A HN 0.225 nan 8.150 nan 0.000 0.482 214 D N 0.405 120.811 120.400 0.011 0.000 2.662 214 D HA -0.048 4.591 4.640 -0.002 0.000 0.237 214 D C 0.656 176.956 176.300 -0.000 0.000 1.154 214 D CA 0.711 54.713 54.000 0.003 0.000 0.861 214 D CB 0.491 41.286 40.800 -0.009 0.000 1.146 214 D HN 0.161 nan 8.370 nan 0.000 0.518 215 K N 2.245 122.651 120.400 0.009 0.000 2.372 215 K HA 0.082 4.401 4.320 -0.002 0.000 0.200 215 K C 1.104 177.714 176.600 0.016 0.000 1.022 215 K CA -0.032 56.262 56.287 0.012 0.000 1.125 215 K CB 0.525 33.037 32.500 0.020 0.000 0.855 215 K HN 0.373 nan 8.250 nan 0.000 0.524 216 V N -4.870 115.051 119.914 0.013 0.000 3.398 216 V HA 0.451 4.570 4.120 -0.002 0.000 0.298 216 V C 0.867 176.959 176.094 -0.003 0.000 1.496 216 V CA 0.211 62.519 62.300 0.014 0.000 1.044 216 V CB 0.866 32.708 31.823 0.032 0.000 0.880 216 V HN -0.016 nan 8.190 nan 0.000 0.443 217 A N 0.934 123.748 122.820 -0.010 0.000 2.379 217 A HA 0.581 4.900 4.320 -0.002 0.000 0.236 217 A C 1.986 179.557 177.584 -0.022 0.000 1.272 217 A CA 0.644 52.671 52.037 -0.018 0.000 0.886 217 A CB -0.637 18.351 19.000 -0.021 0.000 0.962 217 A HN 0.718 nan 8.150 nan 0.000 0.504 218 G N 1.886 110.674 108.800 -0.019 0.000 2.503 218 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.221 218 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.221 218 G C -0.148 174.736 174.900 -0.027 0.000 1.131 218 G CA 1.473 46.559 45.100 -0.023 0.000 0.756 218 G HN 0.555 nan 8.290 nan 0.000 0.572 219 P HA 0.158 nan 4.420 nan 0.000 0.245 219 P C 1.200 178.484 177.300 -0.026 0.000 1.206 219 P CA 0.305 63.390 63.100 -0.025 0.000 0.781 219 P CB 0.203 31.891 31.700 -0.020 0.000 0.994 220 L N -1.207 120.000 121.223 -0.026 0.000 2.618 220 L HA 0.179 4.517 4.340 -0.002 0.000 0.156 220 L C 2.457 179.310 176.870 -0.029 0.000 1.675 220 L CA -0.435 54.390 54.840 -0.025 0.000 3.113 220 L CB -1.226 40.819 42.059 -0.023 0.000 3.006 220 L HN -0.285 nan 8.230 nan 0.000 0.867 221 L N -0.385 120.824 121.223 -0.023 0.000 2.083 221 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 221 L C 2.757 179.601 176.870 -0.043 0.000 1.083 221 L CA 1.241 56.068 54.840 -0.022 0.000 0.752 221 L CB -0.589 41.472 42.059 0.004 0.000 0.899 221 L HN 0.382 nan 8.230 nan 0.000 0.433 222 R N 0.181 120.655 120.500 -0.043 0.000 2.170 222 R HA -0.165 4.174 4.340 -0.002 0.000 0.242 222 R C 2.552 178.812 176.300 -0.067 0.000 1.145 222 R CA 1.539 57.606 56.100 -0.055 0.000 0.984 222 R CB -0.519 29.752 30.300 -0.049 0.000 0.869 222 R HN 0.478 nan 8.270 nan 0.000 0.455 223 S N -0.052 115.612 115.700 -0.061 0.000 2.474 223 S HA -0.019 4.450 4.470 -0.002 0.000 0.235 223 S C 1.763 176.310 174.600 -0.089 0.000 0.997 223 S CA 0.894 59.055 58.200 -0.065 0.000 0.949 223 S CB 0.214 63.383 63.200 -0.051 0.000 0.766 223 S HN 0.350 nan 8.310 nan 0.000 0.517 224 A N 0.007 122.763 122.820 -0.108 0.000 2.390 224 A HA 0.559 4.878 4.320 -0.002 0.000 0.232 224 A C 0.368 177.807 177.584 -0.241 0.000 1.233 224 A CA -0.436 51.513 52.037 -0.148 0.000 0.907 224 A CB -0.099 18.828 19.000 -0.121 0.000 0.967 224 A HN 0.442 nan 8.150 nan 0.000 0.512 225 L N 1.895 122.974 121.223 -0.240 0.000 2.416 225 L HA 0.378 4.717 4.340 -0.002 0.000 0.272 225 L C -2.115 174.527 176.870 -0.380 0.000 1.161 225 L CA -1.481 53.147 54.840 -0.354 0.000 0.845 225 L CB 0.420 42.370 42.059 -0.183 0.000 1.119 225 L HN 0.111 nan 8.230 nan 0.000 0.464 226 P HA 0.390 nan 4.420 nan 0.000 0.281 226 P C -1.222 175.951 177.300 -0.212 0.000 1.264 226 P CA -0.765 62.070 63.100 -0.441 0.000 0.824 226 P CB 0.707 32.061 31.700 -0.577 0.000 1.092 227 A N 0.635 123.410 122.820 -0.075 0.000 2.520 227 A HA 0.406 4.725 4.320 -0.002 0.000 0.235 227 A C 1.468 179.140 177.584 0.146 0.000 1.065 227 A CA 0.857 52.908 52.037 0.024 0.000 0.764 227 A CB -1.427 17.580 19.000 0.012 0.000 1.002 227 A HN 0.933 nan 8.150 nan 0.000 0.502 228 G N -0.053 108.834 108.800 0.145 0.000 2.234 228 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.260 228 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.260 228 G C 0.079 175.115 174.900 0.227 0.000 0.987 228 G CA 0.509 45.705 45.100 0.161 0.000 0.625 228 G HN 0.775 nan 8.290 nan 0.000 0.532 229 W N 0.189 121.461 121.300 -0.048 0.000 2.129 229 W HA 0.686 5.346 4.660 -0.001 0.000 0.349 229 W C 0.598 177.138 176.519 0.035 0.000 1.279 229 W CA -0.877 56.441 57.345 -0.045 0.000 1.306 229 W CB 0.131 29.516 29.460 -0.125 0.000 1.140 229 W HN 0.129 nan 8.180 nan 0.000 0.613 230 F N 3.453 123.444 119.950 0.068 0.000 2.425 230 F HA 0.695 5.221 4.527 -0.001 0.000 0.331 230 F C -0.767 175.086 175.800 0.088 0.000 1.085 230 F CA -1.197 56.828 58.000 0.043 0.000 1.028 230 F CB 0.710 39.697 39.000 -0.022 0.000 1.177 230 F HN 0.154 nan 8.300 nan 0.000 0.487 231 I N 4.536 124.665 120.570 -0.735 0.000 2.710 231 I HA 0.635 4.804 4.170 -0.002 0.000 0.290 231 I C -1.946 173.752 176.117 -0.698 0.000 1.318 231 I CA -0.501 60.512 61.300 -0.479 0.000 1.045 231 I CB 1.670 39.585 38.000 -0.142 0.000 1.307 231 I HN 0.820 nan 8.210 nan 0.000 0.424 232 A N 5.795 128.379 122.820 -0.394 0.000 2.332 232 A HA 0.800 5.119 4.320 -0.002 0.000 0.300 232 A C -1.541 176.017 177.584 -0.043 0.000 1.153 232 A CA -0.387 51.535 52.037 -0.192 0.000 0.764 232 A CB 0.847 19.841 19.000 -0.009 0.000 1.174 232 A HN 0.718 nan 8.150 nan 0.000 0.467 233 D N 0.920 121.299 120.400 -0.035 0.000 2.626 233 D HA 0.750 5.389 4.640 -0.002 0.000 0.278 233 D C -0.927 175.370 176.300 -0.004 0.000 1.211 233 D CA -0.677 53.316 54.000 -0.011 0.000 0.903 233 D CB 1.266 42.052 40.800 -0.024 0.000 1.408 233 D HN 0.303 nan 8.370 nan 0.000 0.454 234 K N -0.282 120.113 120.400 -0.009 0.000 2.565 234 K HA 0.544 4.863 4.320 -0.002 0.000 0.251 234 K C -1.242 175.347 176.600 -0.018 0.000 0.956 234 K CA -0.331 55.949 56.287 -0.011 0.000 0.809 234 K CB 1.641 34.137 32.500 -0.007 0.000 1.267 234 K HN 0.628 nan 8.250 nan 0.000 0.438 235 S N 1.245 116.937 115.700 -0.014 0.000 2.767 235 S HA 0.950 5.419 4.470 -0.002 0.000 0.300 235 S C 0.048 174.660 174.600 0.020 0.000 1.123 235 S CA -0.482 57.712 58.200 -0.011 0.000 0.992 235 S CB 1.701 64.892 63.200 -0.016 0.000 1.138 235 S HN 0.790 nan 8.310 nan 0.000 0.550 236 G N -1.149 107.674 108.800 0.038 0.000 2.720 236 G HA2 0.738 4.697 3.960 -0.002 0.000 0.295 236 G HA3 0.738 4.697 3.960 -0.002 0.000 0.295 236 G C -1.521 173.417 174.900 0.063 0.000 1.437 236 G CA -0.431 44.713 45.100 0.072 0.000 0.886 236 G HN 1.237 nan 8.290 nan 0.000 0.509 237 A N -0.484 122.366 122.820 0.049 0.000 2.486 237 A HA 1.019 5.337 4.320 -0.002 0.000 0.300 237 A C 0.100 177.712 177.584 0.046 0.000 1.048 237 A CA 0.105 52.165 52.037 0.038 0.000 0.696 237 A CB 1.896 20.890 19.000 -0.009 0.000 1.278 237 A HN 2.115 nan 8.150 nan 0.000 0.405 238 G N -0.141 108.692 108.800 0.055 0.000 2.870 238 G HA2 0.597 4.556 3.960 -0.002 0.000 0.299 238 G HA3 0.597 4.556 3.960 -0.002 0.000 0.299 238 G C -0.761 174.165 174.900 0.044 0.000 1.324 238 G CA -0.630 44.502 45.100 0.053 0.000 0.808 238 G HN 0.759 nan 8.290 nan 0.000 0.535 239 E N -0.330 119.894 120.200 0.041 0.000 2.435 239 E HA 0.299 4.648 4.350 -0.002 0.000 0.254 239 E C -0.064 176.558 176.600 0.038 0.000 1.289 239 E CA -0.224 56.197 56.400 0.034 0.000 0.983 239 E CB 0.446 30.163 29.700 0.029 0.000 1.010 239 E HN 0.456 nan 8.360 nan 0.000 0.509 240 R N -0.492 120.027 120.500 0.032 0.000 3.516 240 R HA -0.243 4.095 4.340 -0.002 0.000 0.271 240 R C 0.726 177.053 176.300 0.045 0.000 1.098 240 R CA 0.386 56.506 56.100 0.033 0.000 0.732 240 R CB -2.133 28.184 30.300 0.029 0.000 1.152 240 R HN 0.999 nan 8.270 nan 0.000 0.455 241 G N -0.995 107.832 108.800 0.045 0.000 2.166 241 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.260 241 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.260 241 G C 0.140 175.086 174.900 0.075 0.000 0.986 241 G CA 0.444 45.576 45.100 0.053 0.000 0.683 241 G HN 0.450 nan 8.290 nan 0.000 0.527 242 S N -0.501 115.250 115.700 0.084 0.000 2.562 242 S HA 0.647 5.116 4.470 -0.002 0.000 0.281 242 S C 0.428 175.096 174.600 0.112 0.000 1.333 242 S CA 0.383 58.655 58.200 0.120 0.000 1.052 242 S CB 1.761 65.035 63.200 0.125 0.000 0.884 242 S HN 0.843 nan 8.310 nan 0.000 0.506 243 R N 0.184 120.772 120.500 0.145 0.000 2.664 243 R HA 0.651 4.990 4.340 -0.002 0.000 0.266 243 R C -0.775 175.603 176.300 0.130 0.000 1.046 243 R CA 0.101 56.267 56.100 0.110 0.000 0.885 243 R CB 1.296 31.637 30.300 0.069 0.000 1.254 243 R HN 0.931 nan 8.270 nan 0.000 0.465 244 G N 1.750 110.585 108.800 0.058 0.000 2.368 244 G HA2 0.521 4.480 3.960 -0.002 0.000 0.293 244 G HA3 0.521 4.480 3.960 -0.002 0.000 0.293 244 G C -1.951 172.861 174.900 -0.147 0.000 1.467 244 G CA -0.266 44.787 45.100 -0.079 0.000 0.804 244 G HN 0.719 nan 8.290 nan 0.000 0.535 245 I N -0.011 120.377 120.570 -0.302 0.000 2.841 245 I HA 0.725 4.894 4.170 -0.002 0.000 0.298 245 I C -1.261 174.697 176.117 -0.265 0.000 1.304 245 I CA -1.440 59.740 61.300 -0.200 0.000 1.019 245 I CB 2.270 40.207 38.000 -0.106 0.000 1.282 245 I HN 0.779 nan 8.210 nan 0.000 0.432 246 I N 4.067 124.548 120.570 -0.148 0.000 2.608 246 I HA 1.004 5.173 4.170 -0.002 0.000 0.295 246 I C -0.973 175.124 176.117 -0.033 0.000 1.049 246 I CA -0.470 60.768 61.300 -0.102 0.000 1.063 246 I CB 1.900 39.872 38.000 -0.046 0.000 1.248 246 I HN 0.701 nan 8.210 nan 0.000 0.424 247 A N 3.873 126.691 122.820 -0.003 0.000 2.605 247 A HA 0.869 5.188 4.320 -0.002 0.000 0.294 247 A C -1.408 176.227 177.584 0.086 0.000 1.062 247 A CA -0.428 51.632 52.037 0.038 0.000 0.682 247 A CB 1.543 20.564 19.000 0.036 0.000 1.278 247 A HN 1.345 nan 8.150 nan 0.000 0.410 248 A N 1.546 124.444 122.820 0.129 0.000 2.304 248 A HA 0.772 5.091 4.320 -0.002 0.000 0.314 248 A C -0.369 177.390 177.584 0.292 0.000 1.187 248 A CA -0.312 51.848 52.037 0.205 0.000 0.810 248 A CB 0.123 19.260 19.000 0.227 0.000 1.183 248 A HN 2.070 nan 8.150 nan 0.000 0.487 249 L N 0.383 121.806 121.223 0.334 0.000 2.341 249 L HA 1.104 5.442 4.340 -0.002 0.000 0.254 249 L C -0.184 176.912 176.870 0.377 0.000 1.040 249 L CA -0.778 54.294 54.840 0.385 0.000 0.837 249 L CB 2.211 44.472 42.059 0.336 0.000 1.425 249 L HN 1.085 nan 8.230 nan 0.000 0.414 250 G N 0.098 108.992 108.800 0.157 0.000 2.411 250 G HA2 0.525 4.484 3.960 -0.002 0.000 0.295 250 G HA3 0.525 4.484 3.960 -0.002 0.000 0.295 250 G C -3.440 170.938 174.900 -0.870 0.000 1.542 250 G CA -0.712 44.228 45.100 -0.266 0.000 0.814 250 G HN 0.493 nan 8.290 nan 0.000 0.557 251 P HA 0.315 nan 4.420 nan 0.000 0.276 251 P C -0.649 176.248 177.300 -0.672 0.000 1.244 251 P CA 0.111 62.172 63.100 -1.732 0.000 0.801 251 P CB 0.615 31.486 31.700 -1.380 0.000 1.006 252 D N 0.410 120.544 120.400 -0.442 0.000 2.705 252 D HA -0.171 4.468 4.640 -0.002 0.000 0.240 252 D C 1.029 177.255 176.300 -0.123 0.000 1.137 252 D CA 1.604 55.492 54.000 -0.187 0.000 0.677 252 D CB -1.953 38.757 40.800 -0.150 0.000 1.049 252 D HN 0.877 nan 8.370 nan 0.000 0.427 253 G N 0.387 109.156 108.800 -0.052 0.000 2.180 253 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.263 253 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.263 253 G C 0.233 175.070 174.900 -0.106 0.000 0.989 253 G CA 1.182 46.303 45.100 0.035 0.000 0.692 253 G HN 0.761 nan 8.290 nan 0.000 0.526 254 K N -0.115 120.164 120.400 -0.201 0.000 2.443 254 K HA 0.606 4.925 4.320 -0.002 0.000 0.252 254 K C -3.278 173.139 176.600 -0.304 0.000 0.933 254 K CA -2.285 53.770 56.287 -0.386 0.000 0.792 254 K CB 3.475 35.796 32.500 -0.299 0.000 1.185 254 K HN 0.014 nan 8.250 nan 0.000 0.425 255 P HA 0.046 nan 4.420 nan 0.000 0.271 255 P C 0.017 177.312 177.300 -0.008 0.000 1.218 255 P CA -0.171 62.909 63.100 -0.032 0.000 0.780 255 P CB 1.078 32.791 31.700 0.021 0.000 0.901 256 S N 1.112 116.888 115.700 0.126 0.000 2.820 256 S HA 0.293 4.762 4.470 -0.002 0.000 0.265 256 S C 0.444 175.107 174.600 0.105 0.000 1.043 256 S CA -0.405 57.855 58.200 0.100 0.000 1.245 256 S CB 0.347 63.613 63.200 0.109 0.000 1.187 256 S HN 0.407 nan 8.310 nan 0.000 0.673 257 R N 0.102 120.710 120.500 0.180 0.000 2.707 257 R HA 0.629 4.968 4.340 -0.002 0.000 0.272 257 R C -1.860 174.520 176.300 0.133 0.000 1.011 257 R CA -0.614 55.548 56.100 0.103 0.000 0.893 257 R CB 1.678 32.004 30.300 0.043 0.000 1.233 257 R HN 0.264 nan 8.270 nan 0.000 0.464 258 I N 2.690 123.292 120.570 0.054 0.000 2.404 258 I HA 0.432 4.601 4.170 -0.002 0.000 0.293 258 I C -0.669 175.444 176.117 -0.007 0.000 0.992 258 I CA -0.965 60.359 61.300 0.040 0.000 1.149 258 I CB 1.984 39.994 38.000 0.016 0.000 1.315 258 I HN 0.182 nan 8.210 nan 0.000 0.446 259 V N 7.048 126.959 119.914 -0.004 0.000 2.638 259 V HA 0.452 4.571 4.120 -0.002 0.000 0.306 259 V C -0.371 175.652 176.094 -0.117 0.000 1.052 259 V CA -0.618 61.633 62.300 -0.081 0.000 0.885 259 V CB 2.557 34.397 31.823 0.029 0.000 0.999 259 V HN 0.393 nan 8.190 nan 0.000 0.424 260 V N 6.234 126.018 119.914 -0.217 0.000 2.604 260 V HA 0.618 4.737 4.120 -0.002 0.000 0.305 260 V C -0.581 175.351 176.094 -0.270 0.000 1.043 260 V CA -0.430 61.728 62.300 -0.236 0.000 0.888 260 V CB 2.044 33.769 31.823 -0.163 0.000 0.995 260 V HN 0.718 nan 8.190 nan 0.000 0.429 261 I N 4.997 125.348 120.570 -0.365 0.000 2.534 261 I HA 0.500 4.669 4.170 -0.002 0.000 0.286 261 I C -1.530 174.312 176.117 -0.458 0.000 1.094 261 I CA -0.467 60.687 61.300 -0.245 0.000 1.055 261 I CB 1.837 39.808 38.000 -0.047 0.000 1.225 261 I HN 0.491 nan 8.210 nan 0.000 0.435 262 Y N 3.048 123.207 120.300 -0.235 0.000 2.499 262 Y HA 0.687 5.236 4.550 -0.002 0.000 0.347 262 Y C 0.264 176.012 175.900 -0.253 0.000 0.987 262 Y CA -0.768 57.149 58.100 -0.305 0.000 1.044 262 Y CB 2.601 40.730 38.460 -0.552 0.000 1.245 262 Y HN 0.449 nan 8.280 nan 0.000 0.461 263 T N 0.822 115.519 114.554 0.239 0.000 2.923 263 T HA 0.627 4.976 4.350 -0.002 0.000 0.311 263 T C -1.440 173.480 174.700 0.366 0.000 1.183 263 T CA -0.348 61.949 62.100 0.329 0.000 1.020 263 T CB 1.751 70.736 68.868 0.194 0.000 1.165 263 T HN 0.707 nan 8.240 nan 0.000 0.482 264 T N 1.068 115.828 114.554 0.344 0.000 2.885 264 T HA 0.601 4.950 4.350 -0.002 0.000 0.322 264 T C 0.704 175.478 174.700 0.122 0.000 1.387 264 T CA 0.938 63.160 62.100 0.203 0.000 1.041 264 T CB 0.831 69.803 68.868 0.174 0.000 1.287 264 T HN 1.856 nan 8.240 nan 0.000 0.491 265 G N 1.835 110.683 108.800 0.079 0.000 2.194 265 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.236 265 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.236 265 G C 0.405 175.336 174.900 0.053 0.000 0.987 265 G CA 0.543 45.674 45.100 0.052 0.000 0.635 265 G HN 1.204 nan 8.290 nan 0.000 0.520 266 S N -0.285 115.453 115.700 0.064 0.000 2.592 266 S HA 0.496 4.965 4.470 -0.002 0.000 0.271 266 S C 1.236 175.860 174.600 0.040 0.000 1.326 266 S CA 0.550 58.782 58.200 0.053 0.000 1.024 266 S CB 1.055 64.290 63.200 0.059 0.000 0.921 266 S HN 0.376 nan 8.310 nan 0.000 0.527 267 Q N 1.385 121.204 119.800 0.032 0.000 2.282 267 Q HA 0.274 4.613 4.340 -0.002 0.000 0.206 267 Q C 0.510 176.524 176.000 0.022 0.000 0.878 267 Q CA -0.209 55.608 55.803 0.024 0.000 0.944 267 Q CB 0.488 29.239 28.738 0.021 0.000 1.100 267 Q HN 0.750 nan 8.270 nan 0.000 0.509 268 A N 1.617 124.452 122.820 0.025 0.000 2.386 268 A HA 0.278 4.597 4.320 -0.002 0.000 0.248 268 A C 0.671 178.266 177.584 0.018 0.000 1.082 268 A CA -0.209 51.841 52.037 0.021 0.000 0.789 268 A CB 0.260 19.274 19.000 0.023 0.000 1.025 268 A HN 0.258 nan 8.150 nan 0.000 0.490 269 T N -0.229 114.333 114.554 0.013 0.000 2.828 269 T HA 0.279 4.628 4.350 -0.002 0.000 0.290 269 T C 1.213 175.918 174.700 0.009 0.000 1.019 269 T CA 0.241 62.347 62.100 0.010 0.000 1.031 269 T CB 0.352 69.223 68.868 0.006 0.000 1.001 269 T HN 0.525 nan 8.240 nan 0.000 0.531 270 M N 1.190 120.793 119.600 0.005 0.000 2.088 270 M HA -0.145 4.334 4.480 -0.002 0.000 0.256 270 M C 1.565 177.865 176.300 -0.000 0.000 1.071 270 M CA 1.924 57.224 55.300 0.001 0.000 1.097 270 M CB -1.339 31.258 32.600 -0.006 0.000 1.315 270 M HN 0.784 nan 8.290 nan 0.000 0.406 271 D N -0.084 120.315 120.400 -0.002 0.000 2.104 271 D HA -0.190 4.448 4.640 -0.002 0.000 0.194 271 D C 1.892 178.191 176.300 -0.003 0.000 0.994 271 D CA 1.904 55.901 54.000 -0.004 0.000 0.830 271 D CB -0.517 40.280 40.800 -0.005 0.000 0.959 271 D HN 0.619 nan 8.370 nan 0.000 0.452 272 E N 0.738 120.938 120.200 0.001 0.000 2.110 272 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 272 E C 2.209 178.812 176.600 0.005 0.000 0.988 272 E CA 0.634 57.035 56.400 0.002 0.000 0.804 272 E CB -0.212 29.492 29.700 0.006 0.000 0.745 272 E HN 0.274 nan 8.360 nan 0.000 0.458 273 R N 0.694 121.200 120.500 0.009 0.000 2.081 273 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 273 R C 2.139 178.443 176.300 0.007 0.000 1.131 273 R CA 1.344 57.453 56.100 0.015 0.000 0.960 273 R CB -0.202 30.111 30.300 0.023 0.000 0.856 273 R HN 0.167 nan 8.270 nan 0.000 0.436 274 N N 0.547 119.247 118.700 0.000 0.000 2.188 274 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 274 N C 1.706 177.209 175.510 -0.012 0.000 1.018 274 N CA 0.997 54.043 53.050 -0.007 0.000 0.858 274 N CB -0.219 38.261 38.487 -0.011 0.000 0.989 274 N HN 0.121 nan 8.380 nan 0.000 0.426 275 R N 1.011 121.505 120.500 -0.011 0.000 2.083 275 R HA -0.060 4.279 4.340 -0.002 0.000 0.237 275 R C 2.052 178.341 176.300 -0.018 0.000 1.137 275 R CA 1.310 57.401 56.100 -0.016 0.000 0.951 275 R CB -0.027 30.264 30.300 -0.014 0.000 0.851 275 R HN 0.192 nan 8.270 nan 0.000 0.434 276 Q N 0.150 119.943 119.800 -0.013 0.000 2.096 276 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 276 Q C 2.273 178.260 176.000 -0.022 0.000 0.982 276 Q CA 1.627 57.420 55.803 -0.017 0.000 0.850 276 Q CB -0.236 28.498 28.738 -0.007 0.000 0.901 276 Q HN 0.465 nan 8.270 nan 0.000 0.422 277 I N 0.562 121.125 120.570 -0.012 0.000 2.226 277 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 277 I C 2.278 178.387 176.117 -0.014 0.000 1.100 277 I CA 1.101 62.395 61.300 -0.010 0.000 1.374 277 I CB -0.374 37.623 38.000 -0.006 0.000 1.057 277 I HN 0.074 nan 8.210 nan 0.000 0.413 278 A N 0.010 122.817 122.820 -0.021 0.000 2.015 278 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 278 A C 2.174 179.736 177.584 -0.037 0.000 1.163 278 A CA 1.271 53.290 52.037 -0.029 0.000 0.646 278 A CB -0.311 18.668 19.000 -0.034 0.000 0.806 278 A HN 0.304 nan 8.150 nan 0.000 0.448 279 E N 0.034 120.212 120.200 -0.037 0.000 2.106 279 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 279 E C 1.880 178.451 176.600 -0.048 0.000 0.984 279 E CA 0.869 57.242 56.400 -0.044 0.000 0.806 279 E CB -0.370 29.304 29.700 -0.043 0.000 0.750 279 E HN 0.727 nan 8.360 nan 0.000 0.458 280 I N 0.610 121.149 120.570 -0.051 0.000 2.226 280 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 280 I C 2.404 178.513 176.117 -0.014 0.000 1.100 280 I CA 1.350 62.607 61.300 -0.071 0.000 1.374 280 I CB -0.403 37.538 38.000 -0.098 0.000 1.057 280 I HN 0.110 nan 8.210 nan 0.000 0.413 281 G N 0.258 109.065 108.800 0.011 0.000 2.422 281 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 281 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 281 G C 1.838 176.734 174.900 -0.006 0.000 1.146 281 G CA 0.756 45.877 45.100 0.035 0.000 0.769 281 G HN 0.489 nan 8.290 nan 0.000 0.547 282 A N 0.485 123.278 122.820 -0.045 0.000 1.969 282 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 282 A C 2.599 180.143 177.584 -0.067 0.000 1.169 282 A CA 2.185 54.174 52.037 -0.080 0.000 0.635 282 A CB -0.605 18.345 19.000 -0.084 0.000 0.810 282 A HN 0.421 nan 8.150 nan 0.000 0.445 283 S N -0.701 114.985 115.700 -0.024 0.000 2.387 283 S HA -0.106 4.363 4.470 -0.002 0.000 0.226 283 S C 1.933 176.596 174.600 0.105 0.000 1.026 283 S CA 1.301 59.514 58.200 0.021 0.000 0.972 283 S CB -0.448 62.775 63.200 0.038 0.000 0.814 283 S HN 0.558 nan 8.310 nan 0.000 0.477 284 L N 1.501 122.803 121.223 0.131 0.000 2.017 284 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 284 L C 1.904 178.980 176.870 0.343 0.000 1.073 284 L CA 1.715 56.713 54.840 0.262 0.000 0.745 284 L CB -0.710 41.526 42.059 0.296 0.000 0.894 284 L HN 0.251 nan 8.230 nan 0.000 0.432 285 I N 0.292 120.961 120.570 0.166 0.000 2.113 285 I HA -0.276 3.893 4.170 -0.002 0.000 0.238 285 I C 2.567 178.715 176.117 0.051 0.000 1.070 285 I CA 1.676 63.006 61.300 0.049 0.000 1.332 285 I CB -1.464 36.357 38.000 -0.300 0.000 1.044 285 I HN 0.421 nan 8.210 nan 0.000 0.402 286 K N 0.446 120.777 120.400 -0.115 0.000 2.059 286 K HA -0.242 4.077 4.320 -0.002 0.000 0.212 286 K C 1.755 178.151 176.600 -0.339 0.000 1.050 286 K CA 2.005 58.119 56.287 -0.288 0.000 0.927 286 K CB -0.288 31.943 32.500 -0.449 0.000 0.714 286 K HN 0.472 nan 8.250 nan 0.000 0.447 287 H N -1.216 117.891 119.070 0.062 0.000 2.536 287 H HA 0.043 4.598 4.556 -0.002 0.000 0.276 287 H C 0.161 175.605 175.328 0.193 0.000 1.019 287 H CA -0.578 55.489 56.048 0.032 0.000 1.159 287 H CB 0.019 29.717 29.762 -0.106 0.000 1.373 287 H HN 0.272 nan 8.280 nan 0.000 0.584 288 W N 0.000 121.387 121.300 0.144 0.000 2.388 288 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 288 W CA 0.000 57.460 57.345 0.192 0.000 1.226 288 W CB 0.000 29.631 29.460 0.285 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535