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 3eb8_1_B DATA FIRST_RESID 52 DATA SEQUENCE LAEKHSEKKL MDSFSPSLSQ DKMDGEFAHA NIDGISIRLC LNKGICSVFY DATA SEQUENCE LDGDKIQSTQ LSSKEYNNLL SSLPPKQFNL GKVHTITAPV SGNFKTHKPA DATA SEQUENCE PEVIETAINC CTSIIPNDDY FHVKDTDFNS VWHDIYRDIR ASDSNSTKIY DATA SEQUENCE FNNIEIPLKL IADLINELGI NEFIDSKKEL QMLSYNQVNK IINSNFPQQD DATA SEQUENCE LCFQTEKLLF TSLFQDPAFI SALTSAFWQS LHITSSSVEH IYAQIMSENI DATA SEQUENCE ENRLNFMPEQ RVINNCGHII KINAVXXXXX XXXXXXXGRA YEVSSSILPS DATA SEQUENCE HITCNGVGIN KIETSYLVHA GTLPSSEGLR NAIPPESRQV SFAIISPD 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.905 176.870 0.058 0.000 1.165 52 L CA 0.000 54.852 54.840 0.020 0.000 0.813 52 L CB 0.000 42.059 42.059 0.000 0.000 0.961 53 A N 0.171 123.061 122.820 0.118 0.000 3.261 53 A HA -0.287 4.033 4.320 -0.000 0.000 0.240 53 A C 1.140 178.913 177.584 0.316 0.000 0.644 53 A CA 1.999 54.159 52.037 0.206 0.000 1.228 53 A CB -1.253 17.807 19.000 0.100 0.000 1.281 53 A HN 0.393 nan 8.150 nan 0.000 0.685 54 E N -0.049 120.253 120.200 0.169 0.000 2.511 54 E HA 0.173 4.523 4.350 -0.000 0.000 0.214 54 E C 0.080 176.692 176.600 0.021 0.000 1.062 54 E CA -0.185 56.309 56.400 0.155 0.000 1.213 54 E CB 0.034 29.785 29.700 0.084 0.000 1.214 54 E HN 0.664 nan 8.360 nan 0.000 0.441 55 K N -0.046 120.255 120.400 -0.164 0.000 2.551 55 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 55 K C 0.314 176.613 176.600 -0.503 0.000 1.033 55 K CA 0.313 56.404 56.287 -0.327 0.000 1.187 55 K CB 0.158 32.441 32.500 -0.361 0.000 0.900 55 K HN 0.259 nan 8.250 nan 0.000 0.499 56 H N -2.469 116.608 119.070 0.012 0.000 3.255 56 H HA 0.085 4.641 4.556 -0.000 0.000 0.256 56 H C 1.876 177.212 175.328 0.014 0.000 1.049 56 H CA 0.007 56.063 56.048 0.013 0.000 1.202 56 H CB 0.670 30.439 29.762 0.012 0.000 1.497 56 H HN -0.008 nan 8.280 nan 0.000 0.503 57 S N 0.553 116.324 115.700 0.119 0.000 2.414 57 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 57 S C 1.608 176.236 174.600 0.047 0.000 1.022 57 S CA 0.957 59.200 58.200 0.073 0.000 0.958 57 S CB 0.092 63.328 63.200 0.061 0.000 0.797 57 S HN 0.470 nan 8.310 nan 0.000 0.493 58 E N 0.898 121.114 120.200 0.026 0.000 2.150 58 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 58 E C 1.941 178.557 176.600 0.027 0.000 0.985 58 E CA 1.190 57.602 56.400 0.020 0.000 0.814 58 E CB -0.131 29.564 29.700 -0.008 0.000 0.752 58 E HN 0.502 nan 8.360 nan 0.000 0.466 59 K N 2.021 122.433 120.400 0.019 0.000 2.217 59 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 59 K C 1.802 178.431 176.600 0.048 0.000 1.051 59 K CA 1.092 57.397 56.287 0.030 0.000 0.952 59 K CB 0.159 32.672 32.500 0.022 0.000 0.736 59 K HN -0.113 nan 8.250 nan 0.000 0.453 60 K N 0.325 120.756 120.400 0.052 0.000 2.025 60 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 60 K C 0.896 177.524 176.600 0.047 0.000 1.049 60 K CA 0.599 56.913 56.287 0.045 0.000 0.933 60 K CB -0.239 32.286 32.500 0.042 0.000 0.714 60 K HN 0.173 nan 8.250 nan 0.000 0.438 61 L N 0.646 121.902 121.223 0.055 0.000 2.444 61 L HA -0.201 4.139 4.340 -0.000 0.000 0.251 61 L C 1.137 178.075 176.870 0.114 0.000 1.247 61 L CA 0.220 55.105 54.840 0.075 0.000 0.825 61 L CB 0.241 42.349 42.059 0.082 0.000 1.129 61 L HN 0.351 nan 8.230 nan 0.000 0.527 62 M N -0.665 119.060 119.600 0.208 0.000 2.814 62 M HA -0.352 4.128 4.480 -0.000 0.000 0.150 62 M C 1.243 177.691 176.300 0.247 0.000 0.693 62 M CA 2.099 57.570 55.300 0.286 0.000 0.575 62 M CB -2.233 30.446 32.600 0.132 0.000 2.110 62 M HN 0.802 nan 8.290 nan 0.000 0.260 63 D N 0.536 121.017 120.400 0.135 0.000 2.311 63 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 63 D C 1.465 177.815 176.300 0.084 0.000 0.972 63 D CA 1.784 55.844 54.000 0.100 0.000 0.887 63 D CB 0.055 40.885 40.800 0.049 0.000 0.915 63 D HN 0.572 nan 8.370 nan 0.000 0.497 64 S N -0.887 114.856 115.700 0.071 0.000 2.447 64 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 64 S C 0.283 174.801 174.600 -0.137 0.000 1.006 64 S CA 0.093 58.261 58.200 -0.052 0.000 0.957 64 S CB -0.254 62.872 63.200 -0.124 0.000 0.773 64 S HN 0.241 nan 8.310 nan 0.000 0.507 65 F N 2.227 122.173 119.950 -0.007 0.000 2.456 65 F HA 0.297 4.824 4.527 -0.000 0.000 0.358 65 F C 0.709 176.520 175.800 0.018 0.000 1.095 65 F CA -0.110 57.879 58.000 -0.019 0.000 1.216 65 F CB 0.793 39.802 39.000 0.015 0.000 1.125 65 F HN -0.128 nan 8.300 nan 0.000 0.549 66 S N 4.081 119.754 115.700 -0.045 0.000 2.570 66 S HA 0.521 4.991 4.470 -0.000 0.000 0.286 66 S C -2.781 171.785 174.600 -0.056 0.000 1.099 66 S CA -1.680 56.440 58.200 -0.133 0.000 0.913 66 S CB 2.116 65.142 63.200 -0.291 0.000 1.085 66 S HN 0.180 nan 8.310 nan 0.000 0.480 67 P HA 0.153 nan 4.420 nan 0.000 0.266 67 P C -0.948 176.468 177.300 0.193 0.000 1.195 67 P CA -0.056 63.080 63.100 0.061 0.000 0.768 67 P CB 0.282 31.888 31.700 -0.157 0.000 0.838 68 S N 2.640 118.514 115.700 0.290 0.000 2.415 68 S HA 0.244 4.714 4.470 -0.000 0.000 0.313 68 S C 1.149 175.850 174.600 0.168 0.000 1.067 68 S CA -0.409 57.968 58.200 0.295 0.000 1.099 68 S CB -0.310 63.047 63.200 0.261 0.000 0.991 68 S HN 0.329 nan 8.310 nan 0.000 0.491 69 L N 1.359 122.656 121.223 0.123 0.000 2.470 69 L HA 0.131 4.471 4.340 -0.000 0.000 0.219 69 L C 0.877 177.774 176.870 0.045 0.000 1.071 69 L CA -0.133 54.753 54.840 0.077 0.000 0.850 69 L CB -0.572 41.523 42.059 0.060 0.000 1.040 69 L HN 0.447 nan 8.230 nan 0.000 0.475 70 S N 1.112 116.828 115.700 0.026 0.000 2.777 70 S HA -0.214 4.256 4.470 -0.000 0.000 0.333 70 S C 0.866 175.461 174.600 -0.008 0.000 1.226 70 S CA 0.270 58.461 58.200 -0.015 0.000 1.011 70 S CB 0.321 63.478 63.200 -0.072 0.000 0.697 70 S HN 0.341 nan 8.310 nan 0.000 0.481 71 Q N 0.588 120.379 119.800 -0.014 0.000 2.424 71 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 71 Q C 0.116 176.102 176.000 -0.022 0.000 0.933 71 Q CA 0.870 56.667 55.803 -0.010 0.000 0.929 71 Q CB -0.012 28.721 28.738 -0.007 0.000 1.037 71 Q HN 0.894 nan 8.270 nan 0.000 0.511 72 D N 0.446 120.823 120.400 -0.038 0.000 2.894 72 D HA 0.044 4.684 4.640 -0.000 0.000 0.273 72 D C -0.194 176.064 176.300 -0.069 0.000 1.328 72 D CA -0.287 53.683 54.000 -0.050 0.000 0.845 72 D CB -0.211 40.558 40.800 -0.052 0.000 1.072 72 D HN 0.051 nan 8.370 nan 0.000 0.484 73 K N -0.528 119.836 120.400 -0.060 0.000 2.090 73 K HA 0.419 4.739 4.320 -0.000 0.000 0.249 73 K C 0.288 176.836 176.600 -0.086 0.000 0.995 73 K CA -0.803 55.441 56.287 -0.072 0.000 0.914 73 K CB 1.361 33.841 32.500 -0.033 0.000 1.057 73 K HN -0.045 nan 8.250 nan 0.000 0.462 74 M N 1.221 120.743 119.600 -0.131 0.000 2.184 74 M HA -0.005 4.475 4.480 -0.000 0.000 0.296 74 M C -0.355 175.869 176.300 -0.127 0.000 1.165 74 M CA 0.236 55.423 55.300 -0.189 0.000 1.175 74 M CB 0.108 32.489 32.600 -0.365 0.000 1.392 74 M HN 0.554 nan 8.290 nan 0.000 0.457 75 D N 0.859 121.180 120.400 -0.132 0.000 2.401 75 D HA 0.297 4.937 4.640 -0.000 0.000 0.254 75 D C 0.968 177.255 176.300 -0.021 0.000 1.192 75 D CA 1.309 55.274 54.000 -0.058 0.000 0.885 75 D CB 0.406 41.178 40.800 -0.045 0.000 1.147 75 D HN 0.800 nan 8.370 nan 0.000 0.478 76 G N 2.470 111.288 108.800 0.030 0.000 2.184 76 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.264 76 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.264 76 G C 0.408 175.396 174.900 0.148 0.000 0.975 76 G CA 0.321 45.475 45.100 0.091 0.000 0.642 76 G HN 0.635 nan 8.290 nan 0.000 0.536 77 E N 0.089 120.330 120.200 0.069 0.000 2.415 77 E HA 0.384 4.734 4.350 -0.000 0.000 0.263 77 E C 1.138 177.832 176.600 0.158 0.000 0.995 77 E CA 0.073 56.497 56.400 0.041 0.000 0.915 77 E CB -0.035 29.642 29.700 -0.038 0.000 0.951 77 E HN 0.704 nan 8.360 nan 0.000 0.449 78 F N 2.867 122.896 119.950 0.131 0.000 2.752 78 F HA 0.600 5.127 4.527 -0.000 0.000 0.310 78 F C -0.108 175.871 175.800 0.299 0.000 1.097 78 F CA -0.117 57.998 58.000 0.192 0.000 1.238 78 F CB 0.473 39.579 39.000 0.175 0.000 1.061 78 F HN 0.375 nan 8.300 nan 0.000 0.591 79 A N 0.923 123.548 122.820 -0.324 0.000 2.587 79 A HA 0.717 5.037 4.320 -0.000 0.000 0.293 79 A C -1.484 176.129 177.584 0.048 0.000 1.087 79 A CA -0.412 51.629 52.037 0.006 0.000 0.692 79 A CB 1.021 20.012 19.000 -0.015 0.000 1.291 79 A HN 0.566 nan 8.150 nan 0.000 0.407 80 H N -0.676 118.463 119.070 0.116 0.000 2.980 80 H HA 0.857 5.413 4.556 -0.000 0.000 0.367 80 H C -1.083 174.125 175.328 -0.199 0.000 1.206 80 H CA -0.555 55.483 56.048 -0.016 0.000 1.126 80 H CB 1.769 31.502 29.762 -0.048 0.000 1.838 80 H HN 1.322 nan 8.280 nan 0.000 0.552 81 A N 2.477 125.089 122.820 -0.346 0.000 2.381 81 A HA 0.372 4.692 4.320 -0.000 0.000 0.299 81 A C -1.259 176.195 177.584 -0.217 0.000 1.049 81 A CA -0.999 50.704 52.037 -0.556 0.000 0.715 81 A CB 1.045 19.204 19.000 -1.401 0.000 1.222 81 A HN 0.687 nan 8.150 nan 0.000 0.428 82 N N 2.230 120.875 118.700 -0.091 0.000 2.511 82 N HA 0.458 5.198 4.740 -0.000 0.000 0.249 82 N C -1.318 174.156 175.510 -0.060 0.000 0.971 82 N CA 0.008 53.029 53.050 -0.048 0.000 0.938 82 N CB 1.339 39.823 38.487 -0.005 0.000 1.131 82 N HN 0.566 nan 8.380 nan 0.000 0.505 83 I N 1.761 122.296 120.570 -0.058 0.000 2.405 83 I HA 0.122 4.292 4.170 -0.000 0.000 0.280 83 I C -0.370 175.736 176.117 -0.018 0.000 1.027 83 I CA -0.548 60.728 61.300 -0.040 0.000 1.161 83 I CB 0.744 38.718 38.000 -0.043 0.000 1.300 83 I HN 0.272 nan 8.210 nan 0.000 0.463 84 D N 5.641 126.032 120.400 -0.015 0.000 2.697 84 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 84 D C 1.087 177.385 176.300 -0.004 0.000 1.167 84 D CA 1.540 55.535 54.000 -0.008 0.000 0.656 84 D CB -0.954 39.843 40.800 -0.005 0.000 1.025 84 D HN 1.102 nan 8.370 nan 0.000 0.419 85 G N -1.360 107.436 108.800 -0.006 0.000 2.254 85 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.225 85 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.225 85 G C 0.402 175.305 174.900 0.005 0.000 1.003 85 G CA 0.073 45.172 45.100 -0.001 0.000 0.622 85 G HN 0.502 nan 8.290 nan 0.000 0.507 86 I N 1.071 121.645 120.570 0.007 0.000 2.676 86 I HA 0.656 4.826 4.170 -0.000 0.000 0.309 86 I C 0.099 176.220 176.117 0.007 0.000 0.990 86 I CA -0.646 60.667 61.300 0.022 0.000 1.168 86 I CB 1.869 39.892 38.000 0.038 0.000 1.343 86 I HN 0.175 nan 8.210 nan 0.000 0.482 87 S N 4.510 120.223 115.700 0.022 0.000 2.548 87 S HA 0.676 5.146 4.470 -0.000 0.000 0.276 87 S C -1.092 173.515 174.600 0.011 0.000 1.129 87 S CA -0.453 57.744 58.200 -0.005 0.000 0.931 87 S CB 1.129 64.323 63.200 -0.010 0.000 1.068 87 S HN 0.329 nan 8.310 nan 0.000 0.480 88 I N 4.592 125.137 120.570 -0.040 0.000 2.433 88 I HA 0.622 4.791 4.170 -0.000 0.000 0.292 88 I C -0.143 175.982 176.117 0.014 0.000 1.001 88 I CA -0.498 60.781 61.300 -0.035 0.000 1.119 88 I CB 1.644 39.658 38.000 0.024 0.000 1.289 88 I HN 0.436 nan 8.210 nan 0.000 0.438 89 R N 6.585 127.093 120.500 0.014 0.000 2.599 89 R HA 0.657 4.997 4.340 -0.000 0.000 0.295 89 R C -1.275 175.022 176.300 -0.004 0.000 0.963 89 R CA -0.794 55.320 56.100 0.023 0.000 0.883 89 R CB 1.628 31.918 30.300 -0.016 0.000 1.171 89 R HN 0.541 nan 8.270 nan 0.000 0.450 90 L N 2.661 123.771 121.223 -0.189 0.000 2.287 90 L HA 0.550 4.890 4.340 -0.000 0.000 0.287 90 L C -0.423 176.179 176.870 -0.447 0.000 1.022 90 L CA -0.785 53.818 54.840 -0.396 0.000 0.814 90 L CB 1.549 43.105 42.059 -0.839 0.000 1.217 90 L HN 0.483 nan 8.230 nan 0.000 0.420 91 C N 3.911 123.219 119.300 0.014 0.000 2.561 91 C HA 0.662 5.122 4.460 -0.000 0.000 0.319 91 C C 0.089 175.259 174.990 0.301 0.000 1.198 91 C CA -0.857 58.273 59.018 0.188 0.000 1.665 91 C CB 1.741 29.593 27.740 0.187 0.000 2.258 91 C HN 0.628 nan 8.230 nan 0.000 0.493 92 L N 3.521 124.932 121.223 0.313 0.000 2.322 92 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 92 L C -0.504 176.416 176.870 0.083 0.000 1.014 92 L CA -0.011 54.906 54.840 0.128 0.000 0.815 92 L CB 0.942 43.039 42.059 0.063 0.000 1.247 92 L HN 0.696 nan 8.230 nan 0.000 0.421 93 N N 4.511 123.232 118.700 0.035 0.000 2.519 93 N HA 0.195 4.935 4.740 -0.000 0.000 0.286 93 N C -0.937 174.580 175.510 0.011 0.000 1.079 93 N CA -0.658 52.412 53.050 0.034 0.000 0.878 93 N CB 2.155 40.672 38.487 0.050 0.000 1.375 93 N HN 0.502 nan 8.380 nan 0.000 0.514 94 K N 0.905 121.313 120.400 0.013 0.000 3.071 94 K HA -0.249 4.071 4.320 -0.000 0.000 0.262 94 K C 0.793 177.391 176.600 -0.003 0.000 0.977 94 K CA 0.799 57.090 56.287 0.007 0.000 0.721 94 K CB -1.441 31.064 32.500 0.007 0.000 1.293 94 K HN 1.083 nan 8.250 nan 0.000 0.475 95 G N -0.222 108.572 108.800 -0.009 0.000 2.184 95 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 95 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 95 G C 0.260 175.112 174.900 -0.081 0.000 0.975 95 G CA 0.588 45.678 45.100 -0.016 0.000 0.642 95 G HN 0.451 nan 8.290 nan 0.000 0.536 96 I N 0.737 121.251 120.570 -0.093 0.000 2.353 96 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 96 I C 0.849 176.833 176.117 -0.223 0.000 0.992 96 I CA -0.870 60.340 61.300 -0.150 0.000 1.268 96 I CB 1.549 39.508 38.000 -0.069 0.000 1.387 96 I HN 0.198 nan 8.210 nan 0.000 0.478 97 C N 5.923 124.975 119.300 -0.413 0.000 2.285 97 C HA 0.591 5.051 4.460 -0.000 0.000 0.335 97 C C 0.399 175.304 174.990 -0.142 0.000 1.267 97 C CA -0.072 58.733 59.018 -0.353 0.000 1.762 97 C CB -0.409 26.873 27.740 -0.765 0.000 2.365 97 C HN 0.819 nan 8.230 nan 0.000 0.527 98 S N 3.730 119.408 115.700 -0.036 0.000 2.532 98 S HA 0.713 5.183 4.470 -0.000 0.000 0.301 98 S C -0.824 173.718 174.600 -0.095 0.000 1.083 98 S CA -0.570 57.576 58.200 -0.090 0.000 1.025 98 S CB 1.778 64.916 63.200 -0.103 0.000 1.056 98 S HN 0.696 nan 8.310 nan 0.000 0.494 99 V N 2.829 122.592 119.914 -0.252 0.000 2.417 99 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 99 V C -1.257 174.519 176.094 -0.529 0.000 1.024 99 V CA -0.556 61.566 62.300 -0.295 0.000 0.861 99 V CB 0.675 32.324 31.823 -0.291 0.000 0.985 99 V HN 0.763 nan 8.190 nan 0.000 0.436 100 F N 3.841 123.586 119.950 -0.342 0.000 2.444 100 F HA 0.597 5.124 4.527 -0.000 0.000 0.342 100 F C -0.381 175.208 175.800 -0.352 0.000 1.121 100 F CA -0.669 57.191 58.000 -0.233 0.000 0.997 100 F CB 1.438 40.374 39.000 -0.106 0.000 1.130 100 F HN 0.379 nan 8.300 nan 0.000 0.454 101 Y N 4.183 124.569 120.300 0.144 0.000 2.369 101 Y HA 0.509 5.059 4.550 0.000 0.000 0.337 101 Y C -0.792 175.162 175.900 0.089 0.000 0.961 101 Y CA -0.959 57.198 58.100 0.094 0.000 1.186 101 Y CB 0.889 39.377 38.460 0.047 0.000 1.139 101 Y HN 0.267 nan 8.280 nan 0.000 0.494 102 L N 4.307 125.639 121.223 0.180 0.000 2.283 102 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 102 L C -0.317 176.607 176.870 0.090 0.000 1.033 102 L CA -0.470 54.440 54.840 0.116 0.000 0.848 102 L CB 0.719 42.817 42.059 0.066 0.000 1.226 102 L HN 0.527 nan 8.230 nan 0.000 0.429 103 D N 2.573 123.022 120.400 0.083 0.000 2.499 103 D HA 0.442 5.082 4.640 -0.000 0.000 0.225 103 D C 1.219 177.541 176.300 0.036 0.000 1.124 103 D CA 0.687 54.718 54.000 0.053 0.000 0.938 103 D CB 0.748 41.576 40.800 0.046 0.000 1.014 103 D HN 0.674 nan 8.370 nan 0.000 0.517 104 G N 4.532 113.348 108.800 0.027 0.000 4.236 104 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.222 104 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.222 104 G C 0.654 175.565 174.900 0.018 0.000 1.354 104 G CA 1.018 46.128 45.100 0.017 0.000 0.966 104 G HN 0.607 nan 8.290 nan 0.000 0.624 105 D N -1.084 119.331 120.400 0.025 0.000 2.475 105 D HA 0.169 4.809 4.640 -0.000 0.000 0.306 105 D C 1.424 177.744 176.300 0.034 0.000 1.304 105 D CA 0.748 54.763 54.000 0.024 0.000 0.862 105 D CB -0.526 40.284 40.800 0.016 0.000 1.306 105 D HN 0.518 nan 8.370 nan 0.000 0.494 106 K N 1.070 121.496 120.400 0.042 0.000 1.973 106 K HA 0.165 4.484 4.320 -0.000 0.000 0.210 106 K C 0.342 176.984 176.600 0.071 0.000 1.045 106 K CA 1.079 57.395 56.287 0.049 0.000 0.937 106 K CB -0.020 32.509 32.500 0.048 0.000 0.721 106 K HN 0.075 nan 8.250 nan 0.000 0.438 107 I N 2.243 122.873 120.570 0.100 0.000 7.863 107 I HA -0.291 3.879 4.170 -0.000 0.000 0.126 107 I C -0.955 175.254 176.117 0.152 0.000 1.842 107 I CA 0.170 61.559 61.300 0.147 0.000 2.048 107 I CB -1.179 36.903 38.000 0.136 0.000 3.719 107 I HN 0.389 nan 8.210 nan 0.000 0.172 108 Q N 4.253 124.157 119.800 0.173 0.000 2.297 108 Q HA 0.864 5.204 4.340 -0.000 0.000 0.268 108 Q C -0.100 175.967 176.000 0.111 0.000 1.045 108 Q CA -0.659 55.220 55.803 0.127 0.000 0.861 108 Q CB 2.631 31.426 28.738 0.095 0.000 1.344 108 Q HN 0.652 nan 8.270 nan 0.000 0.452 109 S N -0.479 115.196 115.700 -0.041 0.000 2.618 109 S HA 0.835 5.305 4.470 -0.000 0.000 0.277 109 S C -0.953 173.541 174.600 -0.177 0.000 1.138 109 S CA -0.699 57.306 58.200 -0.326 0.000 0.844 109 S CB 2.110 64.802 63.200 -0.847 0.000 1.127 109 S HN 0.460 nan 8.310 nan 0.000 0.474 110 T N 1.517 115.939 114.554 -0.220 0.000 2.993 110 T HA 0.432 4.781 4.350 -0.000 0.000 0.312 110 T C -1.535 173.082 174.700 -0.138 0.000 1.115 110 T CA -0.522 61.519 62.100 -0.098 0.000 1.027 110 T CB 1.823 70.710 68.868 0.031 0.000 1.116 110 T HN 0.715 nan 8.240 nan 0.000 0.464 111 Q N 3.155 122.898 119.800 -0.094 0.000 2.278 111 Q HA 0.547 4.887 4.340 -0.000 0.000 0.257 111 Q C -0.947 175.028 176.000 -0.042 0.000 0.928 111 Q CA -0.644 55.113 55.803 -0.078 0.000 0.932 111 Q CB 0.662 29.364 28.738 -0.060 0.000 1.221 111 Q HN 0.576 nan 8.270 nan 0.000 0.434 112 L N 2.735 123.934 121.223 -0.040 0.000 2.326 112 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 112 L C 0.704 177.581 176.870 0.012 0.000 1.092 112 L CA -0.651 54.190 54.840 0.002 0.000 0.810 112 L CB 1.243 43.325 42.059 0.039 0.000 1.153 112 L HN 0.718 nan 8.230 nan 0.000 0.439 113 S N 0.475 116.194 115.700 0.031 0.000 2.596 113 S HA -0.014 4.456 4.470 -0.000 0.000 0.260 113 S C 1.326 175.978 174.600 0.087 0.000 1.336 113 S CA -0.078 58.146 58.200 0.041 0.000 0.993 113 S CB 1.212 64.431 63.200 0.032 0.000 0.923 113 S HN 0.779 nan 8.310 nan 0.000 0.567 114 S N 0.734 116.488 115.700 0.091 0.000 2.399 114 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 114 S C 1.767 176.440 174.600 0.122 0.000 1.022 114 S CA 1.431 59.718 58.200 0.145 0.000 0.983 114 S CB -0.686 62.579 63.200 0.109 0.000 0.803 114 S HN 0.844 nan 8.310 nan 0.000 0.480 115 K N 1.032 121.473 120.400 0.070 0.000 2.001 115 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 115 K C 2.119 178.739 176.600 0.034 0.000 1.048 115 K CA 1.717 58.026 56.287 0.037 0.000 0.932 115 K CB -0.331 32.182 32.500 0.022 0.000 0.715 115 K HN 0.591 nan 8.250 nan 0.000 0.437 116 E N -0.571 119.660 120.200 0.052 0.000 2.204 116 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 116 E C 1.839 178.486 176.600 0.079 0.000 0.990 116 E CA 1.071 57.500 56.400 0.048 0.000 0.821 116 E CB -0.212 29.517 29.700 0.047 0.000 0.750 116 E HN 0.405 nan 8.360 nan 0.000 0.477 117 Y N 1.943 122.221 120.300 -0.036 0.000 2.286 117 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 117 Y C 1.681 177.525 175.900 -0.093 0.000 1.124 117 Y CA 0.991 59.057 58.100 -0.056 0.000 1.178 117 Y CB -0.078 38.361 38.460 -0.035 0.000 1.010 117 Y HN -0.069 nan 8.280 nan 0.000 0.536 118 N N 0.543 119.110 118.700 -0.221 0.000 2.270 118 N HA -0.200 4.539 4.740 -0.000 0.000 0.181 118 N C 1.679 177.058 175.510 -0.219 0.000 1.016 118 N CA 1.000 53.864 53.050 -0.310 0.000 0.870 118 N CB -0.519 37.883 38.487 -0.141 0.000 0.979 118 N HN 0.528 nan 8.380 nan 0.000 0.431 119 N N 1.607 120.233 118.700 -0.124 0.000 2.120 119 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 119 N C 1.931 177.366 175.510 -0.126 0.000 1.024 119 N CA 0.608 53.600 53.050 -0.097 0.000 0.852 119 N CB -0.004 38.452 38.487 -0.052 0.000 1.003 119 N HN 0.221 nan 8.380 nan 0.000 0.424 120 L N 1.099 122.243 121.223 -0.132 0.000 2.046 120 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 120 L C 2.355 179.081 176.870 -0.241 0.000 1.077 120 L CA 0.902 55.649 54.840 -0.155 0.000 0.747 120 L CB -0.262 41.755 42.059 -0.070 0.000 0.896 120 L HN 0.176 nan 8.230 nan 0.000 0.432 121 L N -0.245 120.770 121.223 -0.347 0.000 2.079 121 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 121 L C 2.806 179.524 176.870 -0.253 0.000 1.081 121 L CA 1.593 56.195 54.840 -0.396 0.000 0.752 121 L CB -0.702 40.993 42.059 -0.607 0.000 0.896 121 L HN 0.509 nan 8.230 nan 0.000 0.433 122 S N -1.379 114.200 115.700 -0.201 0.000 2.481 122 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 122 S C 1.857 176.393 174.600 -0.106 0.000 0.996 122 S CA 0.870 58.992 58.200 -0.130 0.000 0.942 122 S CB -0.269 62.869 63.200 -0.104 0.000 0.768 122 S HN 0.517 nan 8.310 nan 0.000 0.520 123 S N 0.435 116.059 115.700 -0.126 0.000 2.540 123 S HA 0.387 4.857 4.470 -0.000 0.000 0.218 123 S C 0.476 175.014 174.600 -0.103 0.000 0.977 123 S CA -0.701 57.438 58.200 -0.101 0.000 0.918 123 S CB -0.547 62.594 63.200 -0.099 0.000 0.806 123 S HN 0.455 nan 8.310 nan 0.000 0.496 124 L N 2.301 123.439 121.223 -0.141 0.000 2.467 124 L HA 0.358 4.698 4.340 -0.000 0.000 0.270 124 L C -2.174 174.719 176.870 0.038 0.000 1.205 124 L CA -2.050 52.726 54.840 -0.107 0.000 0.828 124 L CB 0.006 41.921 42.059 -0.240 0.000 1.101 124 L HN 0.092 nan 8.230 nan 0.000 0.479 125 P HA 0.126 nan 4.420 nan 0.000 0.274 125 P C -2.503 174.895 177.300 0.163 0.000 1.256 125 P CA -1.631 61.551 63.100 0.136 0.000 0.795 125 P CB -0.282 31.508 31.700 0.150 0.000 1.038 126 P HA 0.093 nan 4.420 nan 0.000 0.241 126 P C -0.527 176.790 177.300 0.029 0.000 1.760 126 P CA 0.618 63.751 63.100 0.056 0.000 1.081 126 P CB -0.161 31.546 31.700 0.011 0.000 1.975 127 K N 1.172 121.605 120.400 0.055 0.000 2.395 127 K HA 0.377 4.697 4.320 -0.000 0.000 0.245 127 K C 0.065 176.540 176.600 -0.207 0.000 1.017 127 K CA -0.933 55.259 56.287 -0.158 0.000 0.852 127 K CB 1.805 34.078 32.500 -0.379 0.000 1.311 127 K HN 0.183 nan 8.250 nan 0.000 0.452 128 Q N 1.420 121.045 119.800 -0.292 0.000 2.349 128 Q HA 0.291 4.631 4.340 -0.000 0.000 0.254 128 Q C -1.133 174.694 176.000 -0.289 0.000 0.980 128 Q CA -0.073 55.632 55.803 -0.162 0.000 0.924 128 Q CB 0.357 29.052 28.738 -0.072 0.000 1.209 128 Q HN 0.278 nan 8.270 nan 0.000 0.445 129 F N 0.878 120.878 119.950 0.083 0.000 2.507 129 F HA 0.239 4.766 4.527 -0.000 0.000 0.327 129 F C 0.877 176.727 175.800 0.084 0.000 1.068 129 F CA -0.996 57.080 58.000 0.127 0.000 0.965 129 F CB 1.184 40.287 39.000 0.172 0.000 1.192 129 F HN 0.427 nan 8.300 nan 0.000 0.476 130 N N 3.271 122.158 118.700 0.312 0.000 2.739 130 N HA 0.147 4.887 4.740 -0.000 0.000 0.266 130 N C 0.417 175.960 175.510 0.054 0.000 1.168 130 N CA 0.093 53.249 53.050 0.177 0.000 1.055 130 N CB 0.247 38.842 38.487 0.180 0.000 1.393 130 N HN 0.643 nan 8.380 nan 0.000 0.514 131 L N 0.975 122.201 121.223 0.004 0.000 2.529 131 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 131 L C 1.595 178.471 176.870 0.011 0.000 1.113 131 L CA 0.204 54.980 54.840 -0.106 0.000 0.861 131 L CB -0.039 41.996 42.059 -0.039 0.000 1.012 131 L HN 0.545 nan 8.230 nan 0.000 0.461 132 G N 1.490 110.312 108.800 0.037 0.000 2.168 132 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 132 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 132 G C 0.177 175.089 174.900 0.020 0.000 0.997 132 G CA 0.877 45.996 45.100 0.031 0.000 0.708 132 G HN 0.449 nan 8.290 nan 0.000 0.520 133 K N -0.916 119.502 120.400 0.030 0.000 2.600 133 K HA 0.398 4.718 4.320 -0.000 0.000 0.262 133 K C -0.608 175.966 176.600 -0.044 0.000 0.935 133 K CA -0.815 55.440 56.287 -0.053 0.000 0.866 133 K CB 1.323 33.743 32.500 -0.133 0.000 1.354 133 K HN 0.211 nan 8.250 nan 0.000 0.419 134 V N 5.420 125.279 119.914 -0.090 0.000 2.439 134 V HA 0.188 4.308 4.120 -0.000 0.000 0.271 134 V C 0.295 176.321 176.094 -0.113 0.000 1.040 134 V CA -0.087 62.194 62.300 -0.032 0.000 1.002 134 V CB 0.247 32.048 31.823 -0.037 0.000 1.000 134 V HN 0.626 nan 8.190 nan 0.000 0.477 135 H N 2.513 121.568 119.070 -0.025 0.000 2.508 135 H HA 0.433 4.989 4.556 0.000 0.000 0.344 135 H C -0.188 175.114 175.328 -0.044 0.000 1.192 135 H CA -0.407 55.609 56.048 -0.052 0.000 1.290 135 H CB 1.998 31.696 29.762 -0.108 0.000 1.571 135 H HN 0.495 nan 8.280 nan 0.000 0.555 136 T N 3.504 118.104 114.554 0.076 0.000 2.779 136 T HA 0.291 4.641 4.350 -0.000 0.000 0.280 136 T C 0.191 174.902 174.700 0.019 0.000 0.987 136 T CA -0.651 61.470 62.100 0.034 0.000 0.966 136 T CB 0.429 69.311 68.868 0.023 0.000 0.933 136 T HN 0.224 nan 8.240 nan 0.000 0.442 137 I N 3.236 123.807 120.570 0.001 0.000 2.377 137 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 137 I C 0.717 176.822 176.117 -0.020 0.000 0.987 137 I CA -0.682 60.604 61.300 -0.023 0.000 1.185 137 I CB 1.379 39.360 38.000 -0.032 0.000 1.341 137 I HN 0.518 nan 8.210 nan 0.000 0.455 138 T N 5.577 120.114 114.554 -0.029 0.000 2.771 138 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 138 T C 0.374 175.054 174.700 -0.032 0.000 0.954 138 T CA -0.398 61.685 62.100 -0.028 0.000 1.045 138 T CB 1.271 70.121 68.868 -0.030 0.000 0.917 138 T HN 0.721 nan 8.240 nan 0.000 0.484 139 A N 4.758 127.559 122.820 -0.031 0.000 2.293 139 A HA 0.636 4.956 4.320 -0.000 0.000 0.302 139 A C -2.220 175.342 177.584 -0.037 0.000 1.119 139 A CA -1.899 50.119 52.037 -0.032 0.000 0.823 139 A CB 0.151 19.133 19.000 -0.030 0.000 1.097 139 A HN 0.495 nan 8.150 nan 0.000 0.491 140 P HA 0.286 nan 4.420 nan 0.000 0.225 140 P C -0.930 176.348 177.300 -0.037 0.000 1.768 140 P CA 0.268 63.348 63.100 -0.034 0.000 0.943 140 P CB -0.578 31.104 31.700 -0.030 0.000 1.936 141 V N -2.691 117.196 119.914 -0.046 0.000 3.178 141 V HA 0.632 4.751 4.120 -0.000 0.000 0.302 141 V C -0.276 175.776 176.094 -0.071 0.000 1.262 141 V CA -1.289 60.978 62.300 -0.055 0.000 1.030 141 V CB 1.876 33.664 31.823 -0.058 0.000 1.074 141 V HN 0.145 nan 8.190 nan 0.000 0.438 142 S N 0.870 116.522 115.700 -0.080 0.000 2.525 142 S HA 0.776 5.246 4.470 -0.000 0.000 0.278 142 S C 0.423 174.937 174.600 -0.143 0.000 1.234 142 S CA 0.000 58.137 58.200 -0.105 0.000 1.058 142 S CB 1.190 64.333 63.200 -0.094 0.000 0.983 142 S HN 1.701 nan 8.310 nan 0.000 0.495 143 G N 1.579 110.258 108.800 -0.201 0.000 2.562 143 G HA2 0.501 4.461 3.960 -0.000 0.000 0.275 143 G HA3 0.501 4.461 3.960 -0.000 0.000 0.275 143 G C -0.297 174.382 174.900 -0.368 0.000 1.196 143 G CA -0.819 44.111 45.100 -0.282 0.000 0.908 143 G HN 0.947 nan 8.290 nan 0.000 0.524 144 N N -1.511 116.942 118.700 -0.412 0.000 2.610 144 N HA 0.282 5.022 4.740 -0.000 0.000 0.264 144 N C -1.070 174.164 175.510 -0.461 0.000 1.348 144 N CA -0.877 51.906 53.050 -0.446 0.000 0.819 144 N CB 1.253 39.624 38.487 -0.194 0.000 1.521 144 N HN 0.308 nan 8.380 nan 0.000 0.497 145 F N -0.289 119.640 119.950 -0.035 0.000 2.647 145 F HA 0.392 4.919 4.527 0.000 0.000 0.300 145 F C 1.087 176.899 175.800 0.019 0.000 1.106 145 F CA -0.351 57.646 58.000 -0.005 0.000 1.313 145 F CB 0.530 39.541 39.000 0.018 0.000 1.007 145 F HN 0.267 nan 8.300 nan 0.000 0.536 146 K N 0.148 120.617 120.400 0.115 0.000 2.514 146 K HA 0.235 4.554 4.320 -0.000 0.000 0.207 146 K C -0.073 176.572 176.600 0.075 0.000 1.035 146 K CA 0.073 56.417 56.287 0.095 0.000 1.113 146 K CB 0.686 33.227 32.500 0.069 0.000 0.846 146 K HN 0.002 nan 8.250 nan 0.000 0.491 147 T N -0.041 114.547 114.554 0.057 0.000 2.924 147 T HA 0.176 4.526 4.350 -0.000 0.000 0.291 147 T C 0.492 175.220 174.700 0.047 0.000 1.045 147 T CA -0.797 61.315 62.100 0.019 0.000 1.015 147 T CB 1.189 70.005 68.868 -0.086 0.000 1.103 147 T HN 0.321 nan 8.240 nan 0.000 0.496 148 H N 0.144 119.231 119.070 0.028 0.000 2.652 148 H HA 0.373 4.928 4.556 -0.000 0.000 0.274 148 H C 0.049 175.393 175.328 0.027 0.000 1.021 148 H CA -0.469 55.598 56.048 0.031 0.000 1.187 148 H CB 0.552 30.329 29.762 0.026 0.000 1.505 148 H HN 0.580 nan 8.280 nan 0.000 0.530 149 K N 0.394 120.583 120.400 -0.352 0.000 2.536 149 K HA 0.546 4.866 4.320 -0.000 0.000 0.269 149 K C -3.542 172.969 176.600 -0.147 0.000 0.965 149 K CA -2.148 54.010 56.287 -0.214 0.000 0.860 149 K CB 2.195 34.528 32.500 -0.278 0.000 1.423 149 K HN -0.236 nan 8.250 nan 0.000 0.438 150 P HA 0.047 nan 4.420 nan 0.000 0.269 150 P C -0.718 176.538 177.300 -0.073 0.000 1.209 150 P CA -0.185 62.880 63.100 -0.059 0.000 0.776 150 P CB 0.726 32.409 31.700 -0.028 0.000 0.876 151 A N 5.158 127.937 122.820 -0.068 0.000 2.406 151 A HA 0.248 4.568 4.320 -0.000 0.000 0.243 151 A C -1.266 176.295 177.584 -0.039 0.000 1.082 151 A CA -0.766 51.235 52.037 -0.060 0.000 0.786 151 A CB -1.028 17.935 19.000 -0.061 0.000 1.029 151 A HN 0.416 nan 8.150 nan 0.000 0.495 152 P HA -0.151 nan 4.420 nan 0.000 0.216 152 P C 0.801 178.094 177.300 -0.011 0.000 1.150 152 P CA 1.617 64.709 63.100 -0.014 0.000 0.837 152 P CB 0.146 31.841 31.700 -0.008 0.000 0.786 153 E N -0.859 119.331 120.200 -0.018 0.000 2.106 153 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 153 E C 2.032 178.622 176.600 -0.018 0.000 0.984 153 E CA 0.763 57.153 56.400 -0.017 0.000 0.806 153 E CB -1.192 28.494 29.700 -0.023 0.000 0.750 153 E HN 0.016 nan 8.360 nan 0.000 0.458 154 V N 0.745 120.645 119.914 -0.023 0.000 2.295 154 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 154 V C 2.115 178.201 176.094 -0.013 0.000 1.049 154 V CA 1.552 63.840 62.300 -0.020 0.000 1.024 154 V CB -0.367 31.442 31.823 -0.024 0.000 0.648 154 V HN 0.247 nan 8.190 nan 0.000 0.447 155 I N 0.052 120.615 120.570 -0.011 0.000 2.118 155 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 155 I C 2.610 178.729 176.117 0.004 0.000 1.070 155 I CA 2.133 63.431 61.300 -0.003 0.000 1.327 155 I CB -0.348 37.653 38.000 0.002 0.000 1.034 155 I HN 0.379 nan 8.210 nan 0.000 0.405 156 E N 0.709 120.912 120.200 0.006 0.000 2.058 156 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 156 E C 2.056 178.659 176.600 0.005 0.000 0.997 156 E CA 2.361 58.769 56.400 0.012 0.000 0.801 156 E CB -0.319 29.389 29.700 0.013 0.000 0.746 156 E HN 0.353 nan 8.360 nan 0.000 0.450 157 T N 0.334 114.886 114.554 -0.004 0.000 2.684 157 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 157 T C 1.831 176.526 174.700 -0.009 0.000 1.036 157 T CA 1.695 63.788 62.100 -0.010 0.000 1.148 157 T CB -0.636 68.222 68.868 -0.017 0.000 0.863 157 T HN 0.388 nan 8.240 nan 0.000 0.436 158 A N 1.159 123.973 122.820 -0.010 0.000 1.902 158 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 158 A C 2.302 179.880 177.584 -0.010 0.000 1.181 158 A CA 1.290 53.319 52.037 -0.014 0.000 0.623 158 A CB -0.855 18.134 19.000 -0.019 0.000 0.818 158 A HN 0.530 nan 8.150 nan 0.000 0.443 159 I N -0.289 120.281 120.570 0.001 0.000 2.194 159 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 159 I C 1.393 177.514 176.117 0.007 0.000 1.093 159 I CA 1.836 63.142 61.300 0.011 0.000 1.355 159 I CB -0.399 37.620 38.000 0.032 0.000 1.046 159 I HN 0.422 nan 8.210 nan 0.000 0.413 160 N N -0.536 118.167 118.700 0.006 0.000 2.230 160 N HA 0.077 4.817 4.740 -0.000 0.000 0.202 160 N C 0.101 175.616 175.510 0.009 0.000 1.119 160 N CA -0.260 52.794 53.050 0.006 0.000 0.851 160 N CB 0.323 38.814 38.487 0.007 0.000 0.990 160 N HN 0.404 nan 8.380 nan 0.000 0.497 161 C N 0.323 119.626 119.300 0.006 0.000 2.405 161 C HA 0.677 5.137 4.460 -0.000 0.000 0.365 161 C C 1.623 176.637 174.990 0.041 0.000 1.233 161 C CA -1.971 57.053 59.018 0.010 0.000 2.230 161 C CB -0.461 27.275 27.740 -0.007 0.000 2.443 161 C HN 0.489 nan 8.230 nan 0.000 0.556 162 C N 3.856 123.200 119.300 0.074 0.000 2.705 162 C HA 0.830 5.290 4.460 -0.000 0.000 0.365 162 C C 0.799 175.863 174.990 0.123 0.000 1.353 162 C CA 0.486 59.608 59.018 0.174 0.000 2.339 162 C CB -0.384 27.535 27.740 0.298 0.000 2.576 162 C HN 1.213 nan 8.230 nan 0.000 0.716 163 T N -1.117 113.537 114.554 0.167 0.000 2.865 163 T HA 0.592 4.942 4.350 -0.000 0.000 0.294 163 T C -0.647 174.156 174.700 0.172 0.000 1.119 163 T CA -0.350 61.827 62.100 0.127 0.000 1.007 163 T CB 1.325 70.238 68.868 0.075 0.000 1.225 163 T HN 1.144 nan 8.240 nan 0.000 0.515 164 S N 0.180 115.980 115.700 0.166 0.000 2.449 164 S HA 0.571 5.041 4.470 -0.000 0.000 0.310 164 S C -0.168 174.527 174.600 0.158 0.000 1.096 164 S CA -0.924 57.373 58.200 0.162 0.000 1.095 164 S CB -0.329 62.963 63.200 0.154 0.000 1.007 164 S HN 0.610 nan 8.310 nan 0.000 0.474 165 I N 5.128 125.778 120.570 0.134 0.000 2.618 165 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 165 I C -0.016 176.161 176.117 0.101 0.000 1.146 165 I CA -0.220 61.152 61.300 0.120 0.000 1.425 165 I CB 0.427 38.485 38.000 0.096 0.000 1.383 165 I HN 0.481 nan 8.210 nan 0.000 0.562 166 I N 8.823 129.460 120.570 0.112 0.000 2.322 166 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 166 I C -2.025 174.119 176.117 0.045 0.000 1.060 166 I CA -2.784 58.547 61.300 0.052 0.000 1.309 166 I CB -0.099 37.928 38.000 0.044 0.000 1.415 166 I HN 0.219 nan 8.210 nan 0.000 0.492 167 P HA 0.167 nan 4.420 nan 0.000 0.267 167 P C 0.390 177.697 177.300 0.012 0.000 1.205 167 P CA 0.026 63.142 63.100 0.026 0.000 0.765 167 P CB 0.913 32.624 31.700 0.019 0.000 0.828 168 N N 2.378 121.095 118.700 0.030 0.000 2.174 168 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 168 N C 0.625 176.155 175.510 0.034 0.000 1.059 168 N CA 1.205 54.274 53.050 0.032 0.000 0.889 168 N CB -0.421 38.114 38.487 0.080 0.000 1.069 168 N HN 0.423 nan 8.380 nan 0.000 0.461 169 D N -0.816 119.649 120.400 0.109 0.000 4.271 169 D HA -0.244 4.396 4.640 -0.000 0.000 0.214 169 D C -0.269 176.020 176.300 -0.019 0.000 1.148 169 D CA 2.147 56.193 54.000 0.076 0.000 2.322 169 D CB -1.562 39.246 40.800 0.014 0.000 1.183 169 D HN 0.621 nan 8.370 nan 0.000 0.405 170 D N 1.440 121.771 120.400 -0.115 0.000 2.896 170 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 170 D C 0.156 176.238 176.300 -0.363 0.000 1.193 170 D CA -0.644 53.199 54.000 -0.261 0.000 0.983 170 D CB -1.070 39.617 40.800 -0.188 0.000 1.074 170 D HN 0.507 nan 8.370 nan 0.000 0.496 171 Y N -1.098 119.067 120.300 -0.225 0.000 2.336 171 Y HA 0.458 5.009 4.550 0.001 0.000 0.331 171 Y C -0.125 175.615 175.900 -0.268 0.000 1.211 171 Y CA -1.803 56.124 58.100 -0.288 0.000 1.346 171 Y CB 0.220 38.600 38.460 -0.134 0.000 1.271 171 Y HN -0.121 nan 8.280 nan 0.000 0.538 172 F N 1.577 121.549 119.950 0.036 0.000 2.496 172 F HA 0.211 4.737 4.527 -0.000 0.000 0.344 172 F C 0.687 176.502 175.800 0.026 0.000 1.155 172 F CA -0.741 57.222 58.000 -0.062 0.000 1.302 172 F CB -0.053 38.960 39.000 0.021 0.000 1.159 172 F HN 0.629 nan 8.300 nan 0.000 0.595 173 H N -0.586 118.684 119.070 0.333 0.000 2.607 173 H HA 0.336 4.891 4.556 -0.000 0.000 0.367 173 H C -0.394 175.056 175.328 0.204 0.000 1.181 173 H CA -0.891 55.305 56.048 0.246 0.000 1.402 173 H CB 0.545 30.398 29.762 0.151 0.000 1.474 173 H HN 0.255 nan 8.280 nan 0.000 0.596 174 V N 2.551 122.648 119.914 0.305 0.000 2.617 174 V HA -0.065 4.055 4.120 -0.000 0.000 0.304 174 V C 0.292 176.472 176.094 0.143 0.000 1.040 174 V CA 0.630 63.044 62.300 0.189 0.000 1.149 174 V CB -0.134 31.771 31.823 0.137 0.000 0.914 174 V HN 0.666 nan 8.190 nan 0.000 0.487 175 K N 2.834 123.293 120.400 0.100 0.000 2.328 175 K HA 0.386 4.706 4.320 -0.000 0.000 0.246 175 K C 0.158 176.773 176.600 0.025 0.000 0.955 175 K CA -0.916 55.405 56.287 0.057 0.000 0.817 175 K CB 1.526 34.050 32.500 0.041 0.000 1.208 175 K HN 0.449 nan 8.250 nan 0.000 0.432 176 D N 0.615 121.021 120.400 0.011 0.000 2.311 176 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 176 D C 1.392 177.678 176.300 -0.023 0.000 0.972 176 D CA 1.478 55.474 54.000 -0.007 0.000 0.887 176 D CB -0.013 40.784 40.800 -0.006 0.000 0.915 176 D HN 0.679 nan 8.370 nan 0.000 0.497 177 T N -2.509 112.036 114.554 -0.015 0.000 3.065 177 T HA 0.002 4.352 4.350 -0.000 0.000 0.252 177 T C 0.480 175.148 174.700 -0.054 0.000 1.099 177 T CA -0.476 61.613 62.100 -0.019 0.000 1.063 177 T CB 0.140 69.016 68.868 0.013 0.000 0.948 177 T HN -0.202 nan 8.240 nan 0.000 0.506 178 D N 1.858 122.201 120.400 -0.094 0.000 2.533 178 D HA 0.136 4.776 4.640 -0.000 0.000 0.236 178 D C 0.275 176.168 176.300 -0.678 0.000 1.137 178 D CA 0.356 54.131 54.000 -0.374 0.000 0.867 178 D CB -0.199 40.481 40.800 -0.199 0.000 1.170 178 D HN 0.337 nan 8.370 nan 0.000 0.474 179 F N 0.508 119.371 119.950 -1.812 0.000 2.914 179 F HA -0.320 4.207 4.527 -0.000 0.000 0.304 179 F C 1.516 176.825 175.800 -0.818 0.000 0.712 179 F CA 0.235 57.186 58.000 -1.747 0.000 1.211 179 F CB -1.542 36.764 39.000 -1.157 0.000 1.515 179 F HN 0.327 nan 8.300 nan 0.000 0.350 180 N N 0.562 119.061 118.700 -0.336 0.000 2.094 180 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 180 N C 1.859 177.293 175.510 -0.127 0.000 1.023 180 N CA 1.779 54.725 53.050 -0.173 0.000 0.857 180 N CB -0.268 38.180 38.487 -0.065 0.000 1.013 180 N HN 0.563 nan 8.380 nan 0.000 0.426 181 S N -0.867 114.853 115.700 0.034 0.000 2.634 181 S HA 0.136 4.606 4.470 -0.000 0.000 0.221 181 S C 1.725 176.443 174.600 0.197 0.000 0.952 181 S CA -0.231 58.038 58.200 0.116 0.000 0.930 181 S CB -0.011 63.298 63.200 0.181 0.000 0.780 181 S HN 0.069 nan 8.310 nan 0.000 0.498 182 V N 1.456 121.383 119.914 0.021 0.000 2.287 182 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 182 V C 1.852 178.096 176.094 0.251 0.000 1.053 182 V CA 1.939 64.297 62.300 0.096 0.000 1.027 182 V CB -0.713 31.018 31.823 -0.152 0.000 0.646 182 V HN 0.798 nan 8.190 nan 0.000 0.447 183 W N -0.744 120.659 121.300 0.172 0.000 2.335 183 W HA -0.221 4.439 4.660 0.000 0.000 0.311 183 W C 2.493 179.054 176.519 0.069 0.000 1.213 183 W CA 1.030 58.420 57.345 0.074 0.000 1.274 183 W CB -0.651 28.814 29.460 0.009 0.000 1.148 183 W HN 0.405 nan 8.180 nan 0.000 0.498 184 H N -0.082 119.154 119.070 0.278 0.000 2.389 184 H HA -0.137 4.419 4.556 0.000 0.000 0.299 184 H C 1.662 177.120 175.328 0.216 0.000 1.081 184 H CA 1.715 57.885 56.048 0.204 0.000 1.345 184 H CB -0.751 29.092 29.762 0.135 0.000 1.393 184 H HN 0.018 nan 8.280 nan 0.000 0.520 185 D N 0.378 120.985 120.400 0.345 0.000 2.092 185 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 185 D C 2.291 178.709 176.300 0.198 0.000 0.994 185 D CA 1.011 55.185 54.000 0.290 0.000 0.828 185 D CB -0.436 40.570 40.800 0.344 0.000 0.963 185 D HN 0.343 nan 8.370 nan 0.000 0.450 186 I N -0.322 120.306 120.570 0.097 0.000 2.315 186 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 186 I C 2.282 178.245 176.117 -0.258 0.000 1.117 186 I CA 0.975 62.050 61.300 -0.375 0.000 1.404 186 I CB -0.033 37.652 38.000 -0.526 0.000 1.071 186 I HN -0.055 nan 8.210 nan 0.000 0.419 187 Y N 2.039 122.248 120.300 -0.152 0.000 2.030 187 Y HA -0.351 4.199 4.550 -0.000 0.000 0.274 187 Y C 2.669 178.515 175.900 -0.091 0.000 1.153 187 Y CA 2.074 60.090 58.100 -0.141 0.000 1.115 187 Y CB -0.495 37.883 38.460 -0.137 0.000 0.969 187 Y HN 0.050 nan 8.280 nan 0.000 0.488 188 R N -0.019 120.484 120.500 0.005 0.000 2.096 188 R HA -0.218 4.121 4.340 -0.000 0.000 0.240 188 R C 2.196 178.448 176.300 -0.079 0.000 1.139 188 R CA 1.713 57.787 56.100 -0.043 0.000 0.952 188 R CB -0.647 29.721 30.300 0.113 0.000 0.854 188 R HN 0.497 nan 8.270 nan 0.000 0.436 189 D N 0.475 120.872 120.400 -0.005 0.000 2.117 189 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 189 D C 1.839 178.132 176.300 -0.012 0.000 0.982 189 D CA 0.968 55.020 54.000 0.086 0.000 0.828 189 D CB 0.204 41.205 40.800 0.335 0.000 0.967 189 D HN 0.032 nan 8.370 nan 0.000 0.464 190 I N 1.095 121.562 120.570 -0.172 0.000 2.315 190 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 190 I C 2.642 178.641 176.117 -0.197 0.000 1.117 190 I CA 0.685 61.877 61.300 -0.180 0.000 1.404 190 I CB -1.113 36.728 38.000 -0.266 0.000 1.071 190 I HN 0.050 nan 8.210 nan 0.000 0.419 191 R N 1.088 121.394 120.500 -0.324 0.000 2.105 191 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 191 R C 1.909 178.110 176.300 -0.166 0.000 1.135 191 R CA 1.658 57.559 56.100 -0.330 0.000 0.967 191 R CB -0.079 29.890 30.300 -0.551 0.000 0.861 191 R HN 0.323 nan 8.270 nan 0.000 0.442 192 A N -0.330 122.425 122.820 -0.108 0.000 2.307 192 A HA 0.047 4.366 4.320 -0.000 0.000 0.218 192 A C 1.699 179.280 177.584 -0.006 0.000 1.228 192 A CA 0.533 52.547 52.037 -0.039 0.000 0.857 192 A CB -0.129 18.868 19.000 -0.006 0.000 0.897 192 A HN 0.471 nan 8.150 nan 0.000 0.495 193 S N 0.430 116.124 115.700 -0.011 0.000 2.447 193 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 193 S C 1.103 175.711 174.600 0.014 0.000 1.006 193 S CA 1.455 59.668 58.200 0.022 0.000 0.957 193 S CB -0.446 62.769 63.200 0.026 0.000 0.773 193 S HN 0.499 nan 8.310 nan 0.000 0.507 194 D N 2.750 123.146 120.400 -0.005 0.000 2.103 194 D HA -0.107 4.533 4.640 -0.000 0.000 0.190 194 D C 1.794 178.101 176.300 0.013 0.000 0.997 194 D CA 1.910 55.909 54.000 -0.002 0.000 0.833 194 D CB -0.537 40.256 40.800 -0.012 0.000 0.961 194 D HN 0.674 nan 8.370 nan 0.000 0.447 195 S N -0.242 115.469 115.700 0.018 0.000 2.768 195 S HA 0.181 4.651 4.470 -0.000 0.000 0.246 195 S C 0.288 174.912 174.600 0.040 0.000 1.006 195 S CA -0.639 57.581 58.200 0.033 0.000 1.075 195 S CB -0.141 63.083 63.200 0.040 0.000 0.786 195 S HN 0.018 nan 8.310 nan 0.000 0.468 196 N N 0.591 119.314 118.700 0.039 0.000 2.531 196 N HA 0.493 5.233 4.740 -0.000 0.000 0.290 196 N C -0.292 175.245 175.510 0.045 0.000 1.257 196 N CA -0.861 52.218 53.050 0.049 0.000 0.863 196 N CB 1.849 40.376 38.487 0.067 0.000 1.320 196 N HN 0.063 nan 8.380 nan 0.000 0.538 197 S N -0.697 115.033 115.700 0.049 0.000 2.651 197 S HA 0.168 4.638 4.470 -0.000 0.000 0.246 197 S C -0.329 174.311 174.600 0.067 0.000 1.039 197 S CA -0.321 57.908 58.200 0.050 0.000 1.013 197 S CB -0.034 63.189 63.200 0.039 0.000 0.861 197 S HN 0.438 nan 8.310 nan 0.000 0.485 198 T N 3.739 118.345 114.554 0.085 0.000 2.908 198 T HA 0.154 4.504 4.350 -0.000 0.000 0.301 198 T C -0.001 174.750 174.700 0.084 0.000 1.019 198 T CA 0.665 62.836 62.100 0.118 0.000 1.152 198 T CB 0.234 69.210 68.868 0.179 0.000 0.966 198 T HN 0.233 nan 8.240 nan 0.000 0.540 199 K N 2.775 123.225 120.400 0.083 0.000 2.525 199 K HA 0.563 4.883 4.320 -0.000 0.000 0.254 199 K C -1.090 175.502 176.600 -0.013 0.000 0.934 199 K CA -0.653 55.630 56.287 -0.006 0.000 0.802 199 K CB 2.273 34.778 32.500 0.007 0.000 1.295 199 K HN 0.450 nan 8.250 nan 0.000 0.433 200 I N 2.841 123.325 120.570 -0.144 0.000 2.466 200 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 200 I C -1.242 174.783 176.117 -0.154 0.000 1.026 200 I CA -0.916 60.375 61.300 -0.014 0.000 1.078 200 I CB 1.164 39.218 38.000 0.091 0.000 1.249 200 I HN 0.471 nan 8.210 nan 0.000 0.429 201 Y N 5.111 125.527 120.300 0.194 0.000 2.446 201 Y HA 0.503 5.053 4.550 -0.000 0.000 0.345 201 Y C -0.607 175.500 175.900 0.345 0.000 0.984 201 Y CA -0.860 57.383 58.100 0.237 0.000 1.058 201 Y CB 2.010 40.556 38.460 0.144 0.000 1.220 201 Y HN 0.393 nan 8.280 nan 0.000 0.455 202 F N 3.009 123.223 119.950 0.440 0.000 2.444 202 F HA 0.423 4.950 4.527 -0.000 0.000 0.342 202 F C 0.097 176.071 175.800 0.289 0.000 1.121 202 F CA -1.169 57.068 58.000 0.394 0.000 0.997 202 F CB 0.784 40.046 39.000 0.437 0.000 1.130 202 F HN 0.699 nan 8.300 nan 0.000 0.454 203 N N 4.868 123.233 118.700 -0.559 0.000 2.705 203 N HA -0.324 4.416 4.740 -0.000 0.000 0.255 203 N C 0.067 175.528 175.510 -0.080 0.000 1.008 203 N CA 1.121 53.921 53.050 -0.416 0.000 0.742 203 N CB -1.004 37.148 38.487 -0.557 0.000 0.906 203 N HN 0.780 nan 8.380 nan 0.000 0.541 204 N N -1.852 116.856 118.700 0.013 0.000 2.732 204 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 204 N C -0.863 174.799 175.510 0.253 0.000 1.097 204 N CA 1.269 54.345 53.050 0.043 0.000 0.812 204 N CB -0.551 37.898 38.487 -0.064 0.000 1.148 204 N HN 0.526 nan 8.380 nan 0.000 0.572 205 I N 1.883 122.653 120.570 0.333 0.000 2.312 205 I HA 0.090 4.260 4.170 -0.000 0.000 0.290 205 I C 0.916 177.302 176.117 0.448 0.000 1.008 205 I CA -0.366 61.153 61.300 0.365 0.000 1.226 205 I CB 1.334 39.501 38.000 0.277 0.000 1.371 205 I HN 0.057 nan 8.210 nan 0.000 0.468 206 E N 7.388 127.773 120.200 0.309 0.000 2.415 206 E HA 0.122 4.472 4.350 -0.000 0.000 0.263 206 E C -0.673 176.003 176.600 0.126 0.000 0.995 206 E CA -0.268 56.088 56.400 -0.074 0.000 0.915 206 E CB 0.717 30.292 29.700 -0.207 0.000 0.951 206 E HN 0.450 nan 8.360 nan 0.000 0.449 207 I N 6.822 127.414 120.570 0.037 0.000 2.312 207 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 207 I C -1.982 174.114 176.117 -0.035 0.000 1.031 207 I CA -2.414 58.863 61.300 -0.038 0.000 1.293 207 I CB 0.801 38.733 38.000 -0.113 0.000 1.403 207 I HN 0.397 nan 8.210 nan 0.000 0.484 208 P HA 0.020 nan 4.420 nan 0.000 0.261 208 P C 0.897 178.168 177.300 -0.048 0.000 1.183 208 P CA 0.147 63.237 63.100 -0.017 0.000 0.761 208 P CB 0.613 32.274 31.700 -0.065 0.000 0.785 209 L N 2.382 123.583 121.223 -0.037 0.000 2.042 209 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 209 L C 2.279 179.117 176.870 -0.052 0.000 1.076 209 L CA 1.646 56.467 54.840 -0.033 0.000 0.749 209 L CB -0.542 41.505 42.059 -0.019 0.000 0.893 209 L HN 0.357 nan 8.230 nan 0.000 0.432 210 K N 0.435 120.796 120.400 -0.065 0.000 2.147 210 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 210 K C 1.872 178.422 176.600 -0.084 0.000 1.049 210 K CA 1.330 57.570 56.287 -0.078 0.000 0.936 210 K CB -0.461 31.986 32.500 -0.088 0.000 0.722 210 K HN 0.081 nan 8.250 nan 0.000 0.446 211 L N 0.403 121.570 121.223 -0.092 0.000 2.027 211 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 211 L C 1.858 178.717 176.870 -0.017 0.000 1.074 211 L CA 1.531 56.342 54.840 -0.049 0.000 0.745 211 L CB -0.496 41.532 42.059 -0.051 0.000 0.898 211 L HN 0.134 nan 8.230 nan 0.000 0.433 212 I N 0.174 120.721 120.570 -0.038 0.000 2.163 212 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 212 I C 2.687 178.735 176.117 -0.114 0.000 1.085 212 I CA 1.519 62.773 61.300 -0.077 0.000 1.347 212 I CB -1.876 36.100 38.000 -0.041 0.000 1.044 212 I HN 0.369 nan 8.210 nan 0.000 0.408 213 A N 0.727 123.490 122.820 -0.096 0.000 1.883 213 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 213 A C 1.988 179.516 177.584 -0.093 0.000 1.186 213 A CA 2.058 54.033 52.037 -0.103 0.000 0.624 213 A CB -0.648 18.297 19.000 -0.091 0.000 0.822 213 A HN 0.383 nan 8.150 nan 0.000 0.444 214 D N -0.520 119.834 120.400 -0.076 0.000 2.178 214 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 214 D C 1.836 178.086 176.300 -0.083 0.000 0.980 214 D CA 1.239 55.201 54.000 -0.063 0.000 0.842 214 D CB -0.361 40.414 40.800 -0.041 0.000 0.948 214 D HN 0.376 nan 8.370 nan 0.000 0.472 215 L N 0.737 121.885 121.223 -0.124 0.000 1.976 215 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 215 L C 2.027 178.771 176.870 -0.210 0.000 1.071 215 L CA 1.368 56.077 54.840 -0.218 0.000 0.746 215 L CB -0.812 40.979 42.059 -0.446 0.000 0.890 215 L HN -0.140 nan 8.230 nan 0.000 0.432 216 I N 0.751 121.198 120.570 -0.204 0.000 2.185 216 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 216 I C 2.552 178.578 176.117 -0.152 0.000 1.088 216 I CA 1.745 62.930 61.300 -0.191 0.000 1.347 216 I CB -1.108 36.790 38.000 -0.171 0.000 1.041 216 I HN 0.573 nan 8.210 nan 0.000 0.415 217 N N 0.363 118.998 118.700 -0.109 0.000 2.084 217 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 217 N C 1.691 177.147 175.510 -0.090 0.000 1.030 217 N CA 1.294 54.298 53.050 -0.077 0.000 0.849 217 N CB 0.058 38.515 38.487 -0.050 0.000 1.012 217 N HN 0.321 nan 8.380 nan 0.000 0.423 218 E N 0.877 121.021 120.200 -0.093 0.000 2.204 218 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 218 E C 1.921 178.454 176.600 -0.112 0.000 0.990 218 E CA 0.362 56.712 56.400 -0.084 0.000 0.821 218 E CB -0.138 29.523 29.700 -0.064 0.000 0.750 218 E HN 0.520 nan 8.360 nan 0.000 0.477 219 L N -0.202 120.925 121.223 -0.159 0.000 2.610 219 L HA 0.046 4.386 4.340 -0.000 0.000 0.232 219 L C 1.331 178.058 176.870 -0.238 0.000 1.149 219 L CA 0.469 55.183 54.840 -0.210 0.000 0.872 219 L CB -0.302 41.589 42.059 -0.280 0.000 0.992 219 L HN 0.199 nan 8.230 nan 0.000 0.447 220 G N 0.856 109.544 108.800 -0.186 0.000 2.153 220 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 220 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 220 G C 0.279 175.033 174.900 -0.243 0.000 0.994 220 G CA -0.141 44.851 45.100 -0.179 0.000 0.698 220 G HN 0.349 nan 8.290 nan 0.000 0.521 221 I N 1.922 122.327 120.570 -0.276 0.000 2.329 221 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 221 I C 0.642 176.612 176.117 -0.245 0.000 1.109 221 I CA -0.272 60.848 61.300 -0.300 0.000 1.297 221 I CB -0.171 37.665 38.000 -0.273 0.000 1.433 221 I HN 0.471 nan 8.210 nan 0.000 0.509 222 N N 3.652 122.097 118.700 -0.425 0.000 3.379 222 N HA 0.214 4.954 4.740 -0.000 0.000 0.350 222 N C 0.327 175.143 175.510 -1.156 0.000 1.553 222 N CA -0.756 51.786 53.050 -0.846 0.000 0.712 222 N CB 0.359 38.557 38.487 -0.481 0.000 1.880 222 N HN 0.150 nan 8.380 nan 0.000 0.648 223 E N -1.337 118.055 120.200 -1.346 0.000 2.481 223 E HA 0.279 4.628 4.350 -0.000 0.000 0.195 223 E C -0.012 176.122 176.600 -0.775 0.000 1.047 223 E CA 0.640 56.392 56.400 -1.080 0.000 0.867 223 E CB -0.281 28.854 29.700 -0.941 0.000 0.858 223 E HN 0.587 nan 8.360 nan 0.000 0.513 224 F N -0.574 119.211 119.950 -0.276 0.000 2.717 224 F HA 0.288 4.814 4.527 -0.000 0.000 0.295 224 F C 1.064 176.810 175.800 -0.089 0.000 1.117 224 F CA -0.632 57.294 58.000 -0.122 0.000 1.361 224 F CB 0.314 39.255 39.000 -0.099 0.000 1.112 224 F HN -0.084 nan 8.300 nan 0.000 0.594 225 I N 1.689 122.236 120.570 -0.039 0.000 2.845 225 I HA -0.134 4.036 4.170 -0.000 0.000 0.296 225 I C 0.510 176.715 176.117 0.147 0.000 1.216 225 I CA 0.215 61.513 61.300 -0.003 0.000 1.438 225 I CB 0.316 38.236 38.000 -0.133 0.000 1.342 225 I HN 0.006 nan 8.210 nan 0.000 0.577 226 D N 5.267 125.766 120.400 0.165 0.000 2.383 226 D HA -0.025 4.615 4.640 -0.000 0.000 0.252 226 D C 1.159 177.652 176.300 0.323 0.000 1.166 226 D CA 0.287 54.412 54.000 0.208 0.000 0.879 226 D CB 1.277 42.159 40.800 0.137 0.000 1.164 226 D HN 0.708 nan 8.370 nan 0.000 0.462 227 S N 3.320 119.201 115.700 0.302 0.000 2.474 227 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 227 S C 1.167 175.820 174.600 0.088 0.000 0.997 227 S CA 0.751 59.100 58.200 0.248 0.000 0.949 227 S CB 0.072 63.335 63.200 0.105 0.000 0.766 227 S HN 0.479 nan 8.310 nan 0.000 0.517 228 K N 0.429 120.905 120.400 0.126 0.000 2.372 228 K HA 0.255 4.575 4.320 -0.000 0.000 0.200 228 K C 0.166 176.857 176.600 0.153 0.000 1.022 228 K CA -0.226 56.107 56.287 0.076 0.000 1.125 228 K CB 0.259 32.786 32.500 0.044 0.000 0.855 228 K HN 0.180 nan 8.250 nan 0.000 0.524 229 K N 2.686 123.254 120.400 0.279 0.000 2.326 229 K HA -0.009 4.311 4.320 -0.000 0.000 0.275 229 K C -0.520 176.285 176.600 0.341 0.000 1.018 229 K CA 0.054 56.495 56.287 0.257 0.000 0.962 229 K CB 0.642 33.270 32.500 0.214 0.000 0.953 229 K HN -0.024 nan 8.250 nan 0.000 0.475 230 E N 4.649 124.963 120.200 0.189 0.000 2.200 230 E HA 0.139 4.489 4.350 -0.000 0.000 0.283 230 E C -0.582 176.058 176.600 0.067 0.000 1.015 230 E CA -0.564 55.942 56.400 0.176 0.000 0.819 230 E CB 0.553 30.312 29.700 0.099 0.000 1.081 230 E HN 0.526 nan 8.360 nan 0.000 0.397 231 L N 3.980 125.200 121.223 -0.005 0.000 2.490 231 L HA 0.026 4.366 4.340 -0.000 0.000 0.274 231 L C 0.621 177.440 176.870 -0.084 0.000 1.201 231 L CA 0.267 55.002 54.840 -0.175 0.000 0.869 231 L CB 0.274 42.133 42.059 -0.333 0.000 1.123 231 L HN 0.608 nan 8.230 nan 0.000 0.484 232 Q N 3.310 123.056 119.800 -0.090 0.000 2.288 232 Q HA 0.222 4.561 4.340 -0.000 0.000 0.258 232 Q C -0.362 175.607 176.000 -0.052 0.000 0.957 232 Q CA -0.707 55.066 55.803 -0.050 0.000 0.919 232 Q CB 0.912 29.624 28.738 -0.043 0.000 1.185 232 Q HN 0.431 nan 8.270 nan 0.000 0.408 233 M N 3.157 122.746 119.600 -0.019 0.000 2.245 233 M HA 0.072 4.552 4.480 -0.000 0.000 0.330 233 M C -0.306 175.997 176.300 0.006 0.000 1.098 233 M CA -0.172 55.126 55.300 -0.002 0.000 1.172 233 M CB -0.048 32.570 32.600 0.030 0.000 1.467 233 M HN 0.615 nan 8.290 nan 0.000 0.454 234 L N 1.792 123.024 121.223 0.017 0.000 2.461 234 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 234 L C 0.857 177.761 176.870 0.058 0.000 1.197 234 L CA 0.473 55.329 54.840 0.027 0.000 0.836 234 L CB 0.381 42.464 42.059 0.039 0.000 1.105 234 L HN 0.881 nan 8.230 nan 0.000 0.477 235 S N 1.987 117.718 115.700 0.051 0.000 2.600 235 S HA 0.021 4.491 4.470 -0.000 0.000 0.265 235 S C 1.025 175.697 174.600 0.121 0.000 1.325 235 S CA -0.242 58.008 58.200 0.082 0.000 1.002 235 S CB 0.129 63.365 63.200 0.061 0.000 0.921 235 S HN 0.546 nan 8.310 nan 0.000 0.554 236 Y N 2.832 123.149 120.300 0.030 0.000 2.207 236 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 236 Y C 2.075 177.995 175.900 0.033 0.000 1.156 236 Y CA 2.209 60.328 58.100 0.032 0.000 1.182 236 Y CB -1.032 37.441 38.460 0.023 0.000 0.979 236 Y HN 0.940 nan 8.280 nan 0.000 0.521 237 N N -1.029 117.637 118.700 -0.058 0.000 2.270 237 N HA -0.172 4.568 4.740 -0.000 0.000 0.181 237 N C 1.683 177.126 175.510 -0.111 0.000 1.016 237 N CA 1.170 54.134 53.050 -0.143 0.000 0.870 237 N CB -0.545 37.921 38.487 -0.035 0.000 0.979 237 N HN 0.450 nan 8.380 nan 0.000 0.431 238 Q N 0.385 120.157 119.800 -0.047 0.000 2.084 238 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 238 Q C 2.157 178.144 176.000 -0.022 0.000 0.978 238 Q CA 1.326 57.112 55.803 -0.027 0.000 0.844 238 Q CB 0.016 28.751 28.738 -0.005 0.000 0.898 238 Q HN 0.268 nan 8.270 nan 0.000 0.426 239 V N 1.517 121.420 119.914 -0.019 0.000 2.307 239 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 239 V C 1.790 177.860 176.094 -0.041 0.000 1.045 239 V CA 1.688 64.009 62.300 0.036 0.000 1.024 239 V CB -0.525 31.351 31.823 0.089 0.000 0.651 239 V HN 0.392 nan 8.190 nan 0.000 0.449 240 N N 0.166 118.737 118.700 -0.214 0.000 2.104 240 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 240 N C 1.824 177.277 175.510 -0.095 0.000 1.024 240 N CA 1.541 54.458 53.050 -0.221 0.000 0.853 240 N CB -0.381 37.864 38.487 -0.404 0.000 1.008 240 N HN 0.479 nan 8.380 nan 0.000 0.424 241 K N 1.097 121.448 120.400 -0.082 0.000 1.987 241 K HA -0.163 4.157 4.320 -0.000 0.000 0.216 241 K C 2.145 178.737 176.600 -0.014 0.000 1.051 241 K CA 1.810 58.072 56.287 -0.042 0.000 0.942 241 K CB -0.316 32.162 32.500 -0.037 0.000 0.722 241 K HN 0.328 nan 8.250 nan 0.000 0.444 242 I N -1.180 119.395 120.570 0.009 0.000 2.394 242 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 242 I C 2.006 178.158 176.117 0.058 0.000 1.136 242 I CA 0.974 62.292 61.300 0.030 0.000 1.425 242 I CB -0.280 37.753 38.000 0.055 0.000 1.079 242 I HN 0.082 nan 8.210 nan 0.000 0.425 243 I N 2.361 122.989 120.570 0.097 0.000 2.133 243 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 243 I C 2.232 178.453 176.117 0.174 0.000 1.074 243 I CA 1.658 63.064 61.300 0.177 0.000 1.342 243 I CB -1.524 36.561 38.000 0.141 0.000 1.053 243 I HN 0.361 nan 8.210 nan 0.000 0.404 244 N N 0.718 119.469 118.700 0.086 0.000 2.166 244 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 244 N C 2.010 177.534 175.510 0.023 0.000 1.019 244 N CA 1.561 54.652 53.050 0.068 0.000 0.856 244 N CB -0.476 38.024 38.487 0.022 0.000 0.993 244 N HN 0.308 nan 8.380 nan 0.000 0.426 245 S N 0.509 116.202 115.700 -0.012 0.000 2.402 245 S HA 0.010 4.480 4.470 -0.000 0.000 0.229 245 S C 1.498 176.031 174.600 -0.113 0.000 1.021 245 S CA 0.787 58.956 58.200 -0.052 0.000 0.974 245 S CB -0.067 63.105 63.200 -0.047 0.000 0.800 245 S HN 0.265 nan 8.310 nan 0.000 0.484 246 N N -0.172 118.422 118.700 -0.177 0.000 2.415 246 N HA 0.126 4.866 4.740 -0.000 0.000 0.176 246 N C -0.677 174.432 175.510 -0.669 0.000 1.042 246 N CA 0.524 53.322 53.050 -0.420 0.000 0.902 246 N CB 0.174 38.344 38.487 -0.529 0.000 0.986 246 N HN 0.446 nan 8.380 nan 0.000 0.447 247 F N 0.495 120.432 119.950 -0.021 0.000 2.449 247 F HA 0.367 4.894 4.527 -0.000 0.000 0.329 247 F C -1.787 173.960 175.800 -0.088 0.000 1.245 247 F CA -1.730 56.235 58.000 -0.059 0.000 1.193 247 F CB 1.749 40.793 39.000 0.074 0.000 1.425 247 F HN -0.120 nan 8.300 nan 0.000 0.544 248 P HA -0.098 nan 4.420 nan 0.000 0.222 248 P C 0.271 177.549 177.300 -0.037 0.000 1.153 248 P CA 0.850 63.931 63.100 -0.032 0.000 0.798 248 P CB 0.115 31.773 31.700 -0.070 0.000 0.796 249 Q N -0.054 119.687 119.800 -0.098 0.000 2.382 249 Q HA 0.104 4.444 4.340 -0.000 0.000 0.229 249 Q C 0.190 176.197 176.000 0.012 0.000 1.006 249 Q CA 0.214 55.971 55.803 -0.077 0.000 0.916 249 Q CB 0.334 28.973 28.738 -0.165 0.000 1.235 249 Q HN 0.141 nan 8.270 nan 0.000 0.512 250 Q N 0.536 120.362 119.800 0.043 0.000 2.201 250 Q HA 0.175 4.515 4.340 -0.000 0.000 0.236 250 Q C -0.512 175.550 176.000 0.104 0.000 0.857 250 Q CA -0.161 55.684 55.803 0.070 0.000 1.025 250 Q CB 0.374 29.137 28.738 0.042 0.000 1.124 250 Q HN 0.624 nan 8.270 nan 0.000 0.473 251 D N 0.918 121.426 120.400 0.180 0.000 2.449 251 D HA -0.080 4.560 4.640 -0.000 0.000 0.236 251 D C 1.326 177.719 176.300 0.155 0.000 1.149 251 D CA -0.059 54.076 54.000 0.225 0.000 0.878 251 D CB 1.189 42.279 40.800 0.484 0.000 1.198 251 D HN 0.039 nan 8.370 nan 0.000 0.446 252 L N 5.216 126.479 121.223 0.066 0.000 1.943 252 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 252 L C 2.701 179.541 176.870 -0.049 0.000 1.074 252 L CA 2.224 57.066 54.840 0.003 0.000 0.759 252 L CB -1.421 40.627 42.059 -0.017 0.000 0.888 252 L HN 0.784 nan 8.230 nan 0.000 0.433 253 C N -1.297 117.930 119.300 -0.121 0.000 2.401 253 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 253 C C 2.538 177.339 174.990 -0.315 0.000 1.233 253 C CA 0.746 59.615 59.018 -0.248 0.000 1.753 253 C CB -2.208 25.326 27.740 -0.344 0.000 2.029 253 C HN 0.580 nan 8.230 nan 0.000 0.478 254 F N 1.099 120.991 119.950 -0.096 0.000 2.171 254 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 254 F C 2.958 178.603 175.800 -0.258 0.000 1.090 254 F CA 1.956 59.852 58.000 -0.173 0.000 1.293 254 F CB -0.600 38.412 39.000 0.020 0.000 1.013 254 F HN 0.178 nan 8.300 nan 0.000 0.486 255 Q N 0.515 120.330 119.800 0.025 0.000 2.084 255 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 255 Q C 2.418 178.339 176.000 -0.132 0.000 0.978 255 Q CA 2.525 58.305 55.803 -0.039 0.000 0.844 255 Q CB -0.745 27.989 28.738 -0.006 0.000 0.898 255 Q HN 0.464 nan 8.270 nan 0.000 0.426 256 T N -1.886 112.571 114.554 -0.161 0.000 2.708 256 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 256 T C 1.522 176.018 174.700 -0.339 0.000 1.037 256 T CA 1.544 63.518 62.100 -0.210 0.000 1.146 256 T CB -0.351 68.408 68.868 -0.182 0.000 0.865 256 T HN 0.419 nan 8.240 nan 0.000 0.435 257 E N 1.148 121.084 120.200 -0.440 0.000 2.077 257 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 257 E C 2.493 178.685 176.600 -0.681 0.000 0.989 257 E CA 1.153 57.140 56.400 -0.688 0.000 0.800 257 E CB -0.127 29.145 29.700 -0.714 0.000 0.746 257 E HN 0.597 nan 8.360 nan 0.000 0.452 258 K N 0.423 120.511 120.400 -0.520 0.000 2.063 258 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 258 K C 2.196 178.674 176.600 -0.203 0.000 1.048 258 K CA 0.869 57.005 56.287 -0.252 0.000 0.928 258 K CB -0.153 32.293 32.500 -0.090 0.000 0.713 258 K HN 0.041 nan 8.250 nan 0.000 0.442 259 L N 0.882 121.968 121.223 -0.230 0.000 2.072 259 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 259 L C 2.177 178.890 176.870 -0.261 0.000 1.079 259 L CA 0.947 55.680 54.840 -0.179 0.000 0.752 259 L CB -0.415 41.555 42.059 -0.148 0.000 0.906 259 L HN 0.086 nan 8.230 nan 0.000 0.436 260 L N -0.915 120.061 121.223 -0.412 0.000 1.989 260 L HA -0.235 4.104 4.340 -0.000 0.000 0.211 260 L C 2.183 178.679 176.870 -0.622 0.000 1.071 260 L CA 2.046 56.556 54.840 -0.550 0.000 0.749 260 L CB -0.812 40.789 42.059 -0.763 0.000 0.890 260 L HN 0.232 nan 8.230 nan 0.000 0.431 261 F N -1.397 118.256 119.950 -0.495 0.000 2.407 261 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 261 F C 2.233 177.535 175.800 -0.831 0.000 1.097 261 F CA 0.846 58.326 58.000 -0.866 0.000 1.422 261 F CB -0.616 37.822 39.000 -0.936 0.000 1.067 261 F HN 0.044 nan 8.300 nan 0.000 0.539 262 T N -1.025 113.360 114.554 -0.282 0.000 2.777 262 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 262 T C 2.247 176.914 174.700 -0.055 0.000 1.040 262 T CA 1.586 63.617 62.100 -0.114 0.000 1.141 262 T CB -0.304 68.557 68.868 -0.012 0.000 0.868 262 T HN 0.283 nan 8.240 nan 0.000 0.444 263 S N 0.508 116.136 115.700 -0.119 0.000 2.338 263 S HA 0.057 4.527 4.470 -0.000 0.000 0.218 263 S C 0.951 175.501 174.600 -0.083 0.000 1.032 263 S CA 0.393 58.546 58.200 -0.078 0.000 0.999 263 S CB -0.714 62.420 63.200 -0.109 0.000 0.905 263 S HN 0.376 nan 8.310 nan 0.000 0.439 264 L N 0.593 121.667 121.223 -0.247 0.000 2.472 264 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 264 L C 1.112 178.012 176.870 0.050 0.000 1.254 264 L CA 0.199 54.844 54.840 -0.325 0.000 0.823 264 L CB -0.287 41.204 42.059 -0.946 0.000 1.096 264 L HN 0.437 nan 8.230 nan 0.000 0.521 265 F N -1.988 117.894 119.950 -0.114 0.000 2.466 265 F HA -0.294 4.233 4.527 0.000 0.000 0.630 265 F C 1.695 177.542 175.800 0.077 0.000 0.498 265 F CA 1.486 59.526 58.000 0.067 0.000 1.125 265 F CB -1.055 37.966 39.000 0.034 0.000 1.909 265 F HN 0.549 nan 8.300 nan 0.000 0.260 266 Q N -0.405 119.544 119.800 0.248 0.000 2.282 266 Q HA 0.098 4.438 4.340 -0.000 0.000 0.206 266 Q C 0.080 176.173 176.000 0.154 0.000 0.878 266 Q CA 0.341 56.246 55.803 0.170 0.000 0.944 266 Q CB 0.395 29.221 28.738 0.146 0.000 1.100 266 Q HN 0.257 nan 8.270 nan 0.000 0.509 267 D N 1.038 121.551 120.400 0.188 0.000 2.347 267 D HA 0.104 4.744 4.640 -0.000 0.000 0.235 267 D C -1.972 174.460 176.300 0.220 0.000 1.149 267 D CA -2.332 51.796 54.000 0.213 0.000 0.850 267 D CB 1.638 42.606 40.800 0.280 0.000 1.061 267 D HN -0.134 nan 8.370 nan 0.000 0.487 268 P HA -0.058 nan 4.420 nan 0.000 0.220 268 P C 0.897 178.268 177.300 0.118 0.000 1.148 268 P CA 0.890 64.060 63.100 0.117 0.000 0.803 268 P CB 0.257 32.012 31.700 0.092 0.000 0.782 269 A N -1.215 121.722 122.820 0.196 0.000 1.969 269 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 269 A C 2.037 179.695 177.584 0.124 0.000 1.169 269 A CA 1.027 53.198 52.037 0.223 0.000 0.635 269 A CB -1.715 17.522 19.000 0.395 0.000 0.810 269 A HN 0.160 nan 8.150 nan 0.000 0.445 270 F N 0.898 120.769 119.950 -0.132 0.000 2.113 270 F HA -0.133 4.394 4.527 0.000 0.000 0.297 270 F C 1.901 177.584 175.800 -0.195 0.000 1.103 270 F CA 1.355 59.047 58.000 -0.514 0.000 1.248 270 F CB -0.066 38.632 39.000 -0.505 0.000 0.999 270 F HN 0.125 nan 8.300 nan 0.000 0.475 271 I N 0.035 120.552 120.570 -0.088 0.000 2.208 271 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 271 I C 2.512 178.537 176.117 -0.153 0.000 1.097 271 I CA 1.411 62.618 61.300 -0.156 0.000 1.363 271 I CB -1.863 36.115 38.000 -0.037 0.000 1.051 271 I HN 0.145 nan 8.210 nan 0.000 0.413 272 S N 0.919 116.571 115.700 -0.080 0.000 2.368 272 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 272 S C 2.237 176.803 174.600 -0.057 0.000 1.030 272 S CA 1.323 59.498 58.200 -0.042 0.000 0.999 272 S CB -0.277 62.896 63.200 -0.044 0.000 0.844 272 S HN 0.564 nan 8.310 nan 0.000 0.459 273 A N 1.396 124.142 122.820 -0.124 0.000 1.873 273 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 273 A C 2.129 179.645 177.584 -0.113 0.000 1.186 273 A CA 1.399 53.391 52.037 -0.075 0.000 0.616 273 A CB -0.770 18.149 19.000 -0.135 0.000 0.823 273 A HN 0.422 nan 8.150 nan 0.000 0.442 274 L N 0.576 121.586 121.223 -0.356 0.000 2.017 274 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 274 L C 2.706 179.636 176.870 0.100 0.000 1.073 274 L CA 3.214 57.915 54.840 -0.232 0.000 0.745 274 L CB -1.111 40.659 42.059 -0.481 0.000 0.894 274 L HN 0.567 nan 8.230 nan 0.000 0.432 275 T N -3.257 111.355 114.554 0.096 0.000 2.812 275 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 275 T C 2.074 176.985 174.700 0.351 0.000 1.042 275 T CA 1.342 63.609 62.100 0.278 0.000 1.140 275 T CB -1.149 67.933 68.868 0.357 0.000 0.870 275 T HN 0.553 nan 8.240 nan 0.000 0.445 276 S N 2.722 118.558 115.700 0.227 0.000 2.402 276 S HA -0.018 4.452 4.470 -0.000 0.000 0.233 276 S C 2.417 177.271 174.600 0.423 0.000 1.030 276 S CA 1.024 59.388 58.200 0.274 0.000 1.003 276 S CB -1.081 62.173 63.200 0.090 0.000 0.813 276 S HN 0.782 nan 8.310 nan 0.000 0.477 277 A N 0.263 123.276 122.820 0.322 0.000 2.131 277 A HA 0.152 4.472 4.320 -0.000 0.000 0.220 277 A C 1.632 179.168 177.584 -0.080 0.000 1.158 277 A CA 1.059 53.193 52.037 0.162 0.000 0.665 277 A CB -0.874 18.088 19.000 -0.063 0.000 0.795 277 A HN 0.621 nan 8.150 nan 0.000 0.460 278 F N -3.009 116.980 119.950 0.066 0.000 2.746 278 F HA 0.175 4.702 4.527 -0.000 0.000 0.297 278 F C 0.718 176.637 175.800 0.199 0.000 1.113 278 F CA -0.794 57.156 58.000 -0.084 0.000 1.367 278 F CB -0.096 38.838 39.000 -0.110 0.000 1.111 278 F HN 0.370 nan 8.300 nan 0.000 0.590 279 W N 4.025 125.461 121.300 0.226 0.000 2.385 279 W HA -0.022 4.638 4.660 -0.000 0.000 0.336 279 W C 1.844 178.405 176.519 0.070 0.000 1.351 279 W CA -0.515 56.892 57.345 0.105 0.000 1.295 279 W CB 0.518 29.943 29.460 -0.058 0.000 1.239 279 W HN 0.366 nan 8.180 nan 0.000 0.565 280 Q N 2.564 122.227 119.800 -0.228 0.000 2.181 280 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 280 Q C 1.092 176.733 176.000 -0.598 0.000 0.980 280 Q CA 1.962 57.605 55.803 -0.266 0.000 0.862 280 Q CB -0.416 28.238 28.738 -0.139 0.000 0.905 280 Q HN 0.408 nan 8.270 nan 0.000 0.429 281 S N 0.283 115.124 115.700 -1.431 0.000 2.601 281 S HA 0.143 4.613 4.470 -0.000 0.000 0.244 281 S C 0.971 174.696 174.600 -1.459 0.000 1.001 281 S CA -0.426 56.905 58.200 -1.449 0.000 0.984 281 S CB 0.323 62.679 63.200 -1.407 0.000 0.842 281 S HN 0.250 nan 8.310 nan 0.000 0.474 282 L N 3.268 123.940 121.223 -0.917 0.000 2.051 282 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 282 L C 2.308 179.065 176.870 -0.188 0.000 1.076 282 L CA 2.043 56.731 54.840 -0.253 0.000 0.758 282 L CB -0.491 41.615 42.059 0.079 0.000 0.890 282 L HN 0.604 nan 8.230 nan 0.000 0.433 283 H N -1.684 117.242 119.070 -0.240 0.000 2.539 283 H HA 0.144 4.700 4.556 0.000 0.000 0.267 283 H C 0.440 175.707 175.328 -0.102 0.000 0.982 283 H CA -0.232 55.725 56.048 -0.152 0.000 1.146 283 H CB -0.344 29.275 29.762 -0.238 0.000 1.382 283 H HN 0.230 nan 8.280 nan 0.000 0.577 284 I N 4.172 124.443 120.570 -0.498 0.000 2.224 284 I HA 0.011 4.181 4.170 -0.000 0.000 0.293 284 I C 1.126 177.276 176.117 0.054 0.000 1.155 284 I CA 0.208 61.361 61.300 -0.245 0.000 1.297 284 I CB 0.081 37.865 38.000 -0.359 0.000 1.487 284 I HN 0.278 nan 8.210 nan 0.000 0.564 285 T N -0.411 114.167 114.554 0.040 0.000 2.990 285 T HA 0.172 4.522 4.350 -0.000 0.000 0.249 285 T C 0.705 175.187 174.700 -0.364 0.000 1.039 285 T CA 0.066 62.178 62.100 0.019 0.000 1.036 285 T CB 0.385 69.267 68.868 0.023 0.000 0.994 285 T HN 0.464 nan 8.240 nan 0.000 0.489 286 S N -0.230 115.097 115.700 -0.621 0.000 2.607 286 S HA 0.541 5.011 4.470 -0.000 0.000 0.273 286 S C 0.670 174.797 174.600 -0.787 0.000 1.148 286 S CA -0.253 57.259 58.200 -1.147 0.000 0.833 286 S CB 1.531 64.456 63.200 -0.459 0.000 1.130 286 S HN -0.002 nan 8.310 nan 0.000 0.470 287 S N 1.457 116.810 115.700 -0.578 0.000 2.400 287 S HA -0.101 4.369 4.470 -0.000 0.000 0.232 287 S C 1.826 176.439 174.600 0.022 0.000 1.025 287 S CA 1.714 59.937 58.200 0.039 0.000 0.993 287 S CB -0.688 62.555 63.200 0.072 0.000 0.808 287 S HN 0.714 nan 8.310 nan 0.000 0.478 288 S N 1.242 116.900 115.700 -0.071 0.000 2.383 288 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 288 S C 2.015 176.618 174.600 0.005 0.000 1.026 288 S CA 0.932 59.118 58.200 -0.023 0.000 0.981 288 S CB -0.404 62.761 63.200 -0.057 0.000 0.818 288 S HN 0.348 nan 8.310 nan 0.000 0.472 289 V N 2.002 121.908 119.914 -0.013 0.000 2.307 289 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 289 V C 2.397 178.561 176.094 0.117 0.000 1.045 289 V CA 1.575 63.890 62.300 0.025 0.000 1.024 289 V CB -0.640 31.243 31.823 0.100 0.000 0.651 289 V HN 0.469 nan 8.190 nan 0.000 0.449 290 E N -0.811 119.491 120.200 0.170 0.000 2.097 290 E HA -0.290 4.059 4.350 -0.000 0.000 0.196 290 E C 2.229 178.956 176.600 0.212 0.000 1.000 290 E CA 1.684 58.232 56.400 0.246 0.000 0.804 290 E CB -0.254 29.612 29.700 0.276 0.000 0.740 290 E HN 0.696 nan 8.360 nan 0.000 0.454 291 H N 0.305 119.411 119.070 0.059 0.000 2.326 291 H HA -0.106 4.450 4.556 0.000 0.000 0.301 291 H C 2.091 177.407 175.328 -0.020 0.000 1.081 291 H CA 1.173 57.231 56.048 0.017 0.000 1.334 291 H CB 0.265 30.022 29.762 -0.008 0.000 1.385 291 H HN 0.077 nan 8.280 nan 0.000 0.504 292 I N 0.705 121.228 120.570 -0.078 0.000 2.179 292 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 292 I C 2.464 178.484 176.117 -0.162 0.000 1.088 292 I CA 1.017 62.176 61.300 -0.236 0.000 1.357 292 I CB -1.791 35.939 38.000 -0.451 0.000 1.051 292 I HN 0.306 nan 8.210 nan 0.000 0.409 293 Y N 2.128 122.329 120.300 -0.166 0.000 2.165 293 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 293 Y C 2.592 178.509 175.900 0.029 0.000 1.155 293 Y CA 1.476 59.617 58.100 0.068 0.000 1.164 293 Y CB -0.523 38.091 38.460 0.257 0.000 0.978 293 Y HN 0.130 nan 8.280 nan 0.000 0.513 294 A N -0.047 122.739 122.820 -0.056 0.000 1.902 294 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 294 A C 2.134 179.611 177.584 -0.178 0.000 1.181 294 A CA 1.927 53.872 52.037 -0.154 0.000 0.623 294 A CB -0.689 18.257 19.000 -0.091 0.000 0.818 294 A HN 0.656 nan 8.150 nan 0.000 0.443 295 Q N -0.735 118.942 119.800 -0.206 0.000 2.119 295 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 295 Q C 2.015 177.964 176.000 -0.085 0.000 0.972 295 Q CA 1.327 57.025 55.803 -0.174 0.000 0.847 295 Q CB -0.253 28.348 28.738 -0.228 0.000 0.903 295 Q HN 0.730 nan 8.270 nan 0.000 0.433 296 I N 0.319 120.850 120.570 -0.065 0.000 2.202 296 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 296 I C 2.304 178.465 176.117 0.074 0.000 1.091 296 I CA 1.166 62.484 61.300 0.029 0.000 1.368 296 I CB -0.104 37.921 38.000 0.042 0.000 1.058 296 I HN 0.281 nan 8.210 nan 0.000 0.410 297 M N -0.394 119.143 119.600 -0.106 0.000 2.213 297 M HA -0.178 4.301 4.480 -0.000 0.000 0.263 297 M C 2.429 178.685 176.300 -0.074 0.000 1.062 297 M CA 1.428 56.653 55.300 -0.125 0.000 1.105 297 M CB -0.365 32.049 32.600 -0.310 0.000 1.385 297 M HN 0.160 nan 8.290 nan 0.000 0.417 298 S N 0.335 115.990 115.700 -0.076 0.000 2.355 298 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 298 S C 1.753 176.326 174.600 -0.044 0.000 1.031 298 S CA 1.627 59.789 58.200 -0.064 0.000 0.993 298 S CB -0.338 62.821 63.200 -0.069 0.000 0.859 298 S HN 0.559 nan 8.310 nan 0.000 0.453 299 E N 2.009 122.208 120.200 -0.003 0.000 2.077 299 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 299 E C 2.071 178.628 176.600 -0.072 0.000 0.989 299 E CA 1.221 57.628 56.400 0.012 0.000 0.800 299 E CB -0.350 29.417 29.700 0.112 0.000 0.746 299 E HN 0.529 nan 8.360 nan 0.000 0.452 300 N N 0.624 119.268 118.700 -0.094 0.000 2.061 300 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 300 N C 2.142 177.567 175.510 -0.141 0.000 1.030 300 N CA 1.763 54.655 53.050 -0.263 0.000 0.856 300 N CB -0.193 38.226 38.487 -0.113 0.000 1.023 300 N HN 0.289 nan 8.380 nan 0.000 0.424 301 I N 0.891 121.406 120.570 -0.092 0.000 2.163 301 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 301 I C 2.219 178.274 176.117 -0.104 0.000 1.085 301 I CA 1.286 62.536 61.300 -0.083 0.000 1.347 301 I CB -0.281 37.676 38.000 -0.071 0.000 1.044 301 I HN 0.198 nan 8.210 nan 0.000 0.408 302 E N 0.975 121.109 120.200 -0.110 0.000 2.051 302 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 302 E C 1.901 178.371 176.600 -0.217 0.000 0.991 302 E CA 1.309 57.622 56.400 -0.146 0.000 0.799 302 E CB -0.126 29.501 29.700 -0.121 0.000 0.748 302 E HN 0.396 nan 8.360 nan 0.000 0.449 303 N N 0.113 118.715 118.700 -0.163 0.000 2.166 303 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 303 N C 1.708 177.143 175.510 -0.125 0.000 1.019 303 N CA 1.031 54.004 53.050 -0.128 0.000 0.856 303 N CB -0.255 38.303 38.487 0.117 0.000 0.993 303 N HN 0.092 nan 8.380 nan 0.000 0.426 304 R N 0.644 121.088 120.500 -0.095 0.000 2.070 304 R HA -0.003 4.337 4.340 -0.000 0.000 0.233 304 R C 1.996 178.226 176.300 -0.117 0.000 1.137 304 R CA 0.842 56.904 56.100 -0.064 0.000 0.945 304 R CB -0.478 29.794 30.300 -0.046 0.000 0.845 304 R HN 0.052 nan 8.270 nan 0.000 0.430 305 L N 1.503 122.636 121.223 -0.149 0.000 2.042 305 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 305 L C 1.776 178.496 176.870 -0.250 0.000 1.076 305 L CA 1.896 56.638 54.840 -0.163 0.000 0.749 305 L CB -1.329 40.640 42.059 -0.151 0.000 0.893 305 L HN 0.341 nan 8.230 nan 0.000 0.432 306 N N -0.774 117.670 118.700 -0.427 0.000 2.216 306 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 306 N C 1.661 176.758 175.510 -0.689 0.000 1.017 306 N CA 1.462 54.108 53.050 -0.674 0.000 0.861 306 N CB -0.023 37.796 38.487 -1.112 0.000 0.986 306 N HN 0.363 nan 8.380 nan 0.000 0.428 307 F N -0.805 118.939 119.950 -0.344 0.000 2.637 307 F HA 0.299 4.826 4.527 0.000 0.000 0.284 307 F C 0.771 176.358 175.800 -0.354 0.000 1.105 307 F CA -0.146 57.497 58.000 -0.595 0.000 1.356 307 F CB 0.340 38.548 39.000 -1.320 0.000 1.096 307 F HN -0.071 nan 8.300 nan 0.000 0.616 308 M N -0.718 118.859 119.600 -0.038 0.000 3.951 308 M HA 0.407 4.887 4.480 -0.000 0.000 0.444 308 M C -2.760 173.545 176.300 0.008 0.000 1.957 308 M CA -1.436 53.885 55.300 0.034 0.000 0.521 308 M CB 0.595 33.271 32.600 0.127 0.000 1.436 308 M HN -0.269 nan 8.290 nan 0.000 0.525 309 P HA -0.199 nan 4.420 nan 0.000 0.216 309 P C 1.411 178.707 177.300 -0.006 0.000 1.150 309 P CA 1.760 64.842 63.100 -0.030 0.000 0.837 309 P CB -0.002 31.671 31.700 -0.045 0.000 0.786 310 E N 0.080 120.284 120.200 0.007 0.000 2.170 310 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 310 E C 0.999 177.616 176.600 0.029 0.000 0.981 310 E CA 0.550 56.959 56.400 0.015 0.000 0.830 310 E CB -0.965 28.745 29.700 0.017 0.000 0.775 310 E HN 0.154 nan 8.360 nan 0.000 0.470 311 Q N 1.594 121.421 119.800 0.047 0.000 2.392 311 Q HA 0.041 4.381 4.340 -0.000 0.000 0.262 311 Q C 1.108 177.146 176.000 0.064 0.000 1.003 311 Q CA 0.203 56.047 55.803 0.068 0.000 0.888 311 Q CB 1.146 29.944 28.738 0.101 0.000 1.260 311 Q HN 0.194 nan 8.270 nan 0.000 0.435 312 R N 2.212 122.755 120.500 0.072 0.000 2.062 312 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 312 R C -0.362 175.985 176.300 0.079 0.000 1.125 312 R CA 0.967 57.101 56.100 0.058 0.000 0.966 312 R CB 0.061 30.377 30.300 0.026 0.000 0.861 312 R HN 0.570 nan 8.270 nan 0.000 0.433 313 V N 2.892 122.884 119.914 0.129 0.000 3.802 313 V HA -0.228 3.892 4.120 -0.000 0.000 0.508 313 V C 0.487 176.641 176.094 0.100 0.000 0.682 313 V CA 0.984 63.356 62.300 0.120 0.000 2.028 313 V CB -1.730 30.143 31.823 0.084 0.000 2.432 313 V HN 0.466 nan 8.190 nan 0.000 0.510 314 I N 2.152 122.795 120.570 0.122 0.000 2.813 314 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 314 I C 1.528 177.685 176.117 0.067 0.000 1.196 314 I CA 0.507 61.864 61.300 0.095 0.000 1.421 314 I CB 0.414 38.478 38.000 0.105 0.000 1.365 314 I HN 0.757 nan 8.210 nan 0.000 0.591 315 N N 3.609 122.344 118.700 0.058 0.000 2.142 315 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 315 N C 0.049 175.585 175.510 0.044 0.000 1.023 315 N CA 1.348 54.429 53.050 0.052 0.000 0.852 315 N CB 0.078 38.597 38.487 0.053 0.000 0.998 315 N HN 0.964 nan 8.380 nan 0.000 0.424 316 N N -1.188 117.535 118.700 0.037 0.000 2.823 316 N HA 0.083 4.823 4.740 -0.000 0.000 0.251 316 N C -0.877 174.642 175.510 0.015 0.000 1.392 316 N CA -0.559 52.498 53.050 0.012 0.000 0.864 316 N CB 0.825 39.299 38.487 -0.022 0.000 1.481 316 N HN -0.025 nan 8.380 nan 0.000 0.508 317 C N -0.050 119.247 119.300 -0.006 0.000 2.855 317 C HA 0.728 5.188 4.460 -0.000 0.000 0.279 317 C C 1.312 176.310 174.990 0.013 0.000 1.270 317 C CA 0.551 59.573 59.018 0.008 0.000 1.702 317 C CB -1.532 26.209 27.740 0.001 0.000 1.949 317 C HN 1.070 nan 8.230 nan 0.000 0.618 318 G N 0.255 109.051 108.800 -0.007 0.000 2.447 318 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.220 318 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.220 318 G C -1.068 173.773 174.900 -0.097 0.000 1.261 318 G CA -0.744 44.379 45.100 0.037 0.000 1.000 318 G HN 0.402 nan 8.290 nan 0.000 0.515 319 H N -0.460 118.617 119.070 0.011 0.000 2.524 319 H HA 0.559 5.115 4.556 -0.000 0.000 0.353 319 H C -0.483 174.826 175.328 -0.032 0.000 1.136 319 H CA -0.542 55.462 56.048 -0.073 0.000 1.193 319 H CB 1.755 31.360 29.762 -0.261 0.000 1.558 319 H HN 0.343 nan 8.280 nan 0.000 0.515 320 I N 4.781 125.398 120.570 0.078 0.000 2.359 320 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 320 I C -0.237 175.937 176.117 0.096 0.000 1.018 320 I CA -0.551 60.815 61.300 0.110 0.000 1.173 320 I CB 0.821 38.879 38.000 0.096 0.000 1.326 320 I HN 0.333 nan 8.210 nan 0.000 0.462 321 I N 6.585 127.226 120.570 0.117 0.000 2.339 321 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 321 I C 0.301 176.528 176.117 0.184 0.000 0.994 321 I CA -0.731 60.615 61.300 0.076 0.000 1.191 321 I CB 1.206 39.199 38.000 -0.012 0.000 1.343 321 I HN 0.329 nan 8.210 nan 0.000 0.458 322 K N 7.545 128.015 120.400 0.116 0.000 2.394 322 K HA 0.640 4.960 4.320 -0.000 0.000 0.260 322 K C -0.792 175.861 176.600 0.087 0.000 0.967 322 K CA -0.553 55.813 56.287 0.132 0.000 0.855 322 K CB 2.357 34.871 32.500 0.023 0.000 1.101 322 K HN 0.439 nan 8.250 nan 0.000 0.433 323 I N 2.419 123.095 120.570 0.176 0.000 2.441 323 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 323 I C -0.329 175.854 176.117 0.110 0.000 0.994 323 I CA -0.796 60.634 61.300 0.216 0.000 1.144 323 I CB 1.452 39.700 38.000 0.413 0.000 1.314 323 I HN 0.439 nan 8.210 nan 0.000 0.445 324 N N 4.383 123.144 118.700 0.100 0.000 2.310 324 N HA 0.488 5.228 4.740 -0.000 0.000 0.292 324 N C -0.852 174.743 175.510 0.141 0.000 1.049 324 N CA -0.537 52.459 53.050 -0.090 0.000 0.849 324 N CB 2.464 40.886 38.487 -0.107 0.000 1.532 324 N HN 0.647 nan 8.380 nan 0.000 0.479 325 A N 1.578 124.494 122.820 0.160 0.000 2.407 325 A HA 0.424 4.744 4.320 -0.000 0.000 0.248 325 A C 0.636 178.202 177.584 -0.029 0.000 1.082 325 A CA -0.206 51.901 52.037 0.117 0.000 0.785 325 A CB 0.380 19.559 19.000 0.298 0.000 1.020 325 A HN 0.414 nan 8.150 nan 0.000 0.489 340 R N -0.933 119.616 120.500 0.082 0.000 2.912 340 R HA 0.781 5.121 4.340 -0.000 0.000 0.262 340 R C -0.254 175.932 176.300 -0.190 0.000 1.057 340 R CA -0.472 55.559 56.100 -0.115 0.000 0.981 340 R CB 2.121 32.252 30.300 -0.282 0.000 1.201 340 R HN 0.829 nan 8.270 nan 0.000 0.484 341 A N 1.035 123.721 122.820 -0.223 0.000 2.316 341 A HA 0.549 4.869 4.320 -0.000 0.000 0.284 341 A C -1.299 176.075 177.584 -0.350 0.000 1.115 341 A CA -0.146 51.819 52.037 -0.121 0.000 0.812 341 A CB 0.294 19.297 19.000 0.006 0.000 1.064 341 A HN 0.578 nan 8.150 nan 0.000 0.489 342 Y N 0.408 120.795 120.300 0.144 0.000 2.376 342 Y HA 0.392 4.942 4.550 -0.000 0.000 0.340 342 Y C 0.209 176.149 175.900 0.067 0.000 0.965 342 Y CA -0.476 57.716 58.100 0.153 0.000 1.078 342 Y CB 1.835 40.429 38.460 0.222 0.000 1.193 342 Y HN 0.713 nan 8.280 nan 0.000 0.452 343 E N 2.377 122.669 120.200 0.153 0.000 2.259 343 E HA 0.520 4.870 4.350 -0.000 0.000 0.281 343 E C -1.170 175.408 176.600 -0.035 0.000 1.027 343 E CA -0.586 55.828 56.400 0.024 0.000 0.838 343 E CB 1.508 31.208 29.700 -0.001 0.000 1.066 343 E HN 0.273 nan 8.360 nan 0.000 0.401 344 V N 2.363 122.123 119.914 -0.258 0.000 2.540 344 V HA 0.317 4.437 4.120 -0.000 0.000 0.302 344 V C -0.369 175.495 176.094 -0.383 0.000 1.035 344 V CA -0.738 61.334 62.300 -0.380 0.000 0.873 344 V CB 1.878 33.250 31.823 -0.752 0.000 0.992 344 V HN 0.620 nan 8.190 nan 0.000 0.428 345 S N 3.244 118.834 115.700 -0.183 0.000 2.474 345 S HA 0.563 5.033 4.470 -0.000 0.000 0.321 345 S C -0.437 174.133 174.600 -0.049 0.000 1.080 345 S CA -0.348 57.788 58.200 -0.107 0.000 1.106 345 S CB 1.314 64.475 63.200 -0.065 0.000 0.984 345 S HN 0.814 nan 8.310 nan 0.000 0.464 346 S N 4.031 119.733 115.700 0.004 0.000 2.566 346 S HA 0.584 5.054 4.470 -0.000 0.000 0.324 346 S C -0.800 173.819 174.600 0.031 0.000 1.081 346 S CA -0.515 57.715 58.200 0.049 0.000 1.105 346 S CB 0.605 63.891 63.200 0.143 0.000 0.981 346 S HN 0.679 nan 8.310 nan 0.000 0.464 347 S N 4.960 120.659 115.700 -0.002 0.000 2.433 347 S HA 0.510 4.980 4.470 -0.000 0.000 0.310 347 S C -0.342 174.171 174.600 -0.145 0.000 1.097 347 S CA -0.597 57.560 58.200 -0.073 0.000 1.103 347 S CB 0.864 64.027 63.200 -0.061 0.000 0.992 347 S HN 0.805 nan 8.310 nan 0.000 0.469 348 I N 3.672 124.085 120.570 -0.262 0.000 2.498 348 I HA 0.433 4.603 4.170 -0.000 0.000 0.301 348 I C -0.938 175.002 176.117 -0.295 0.000 0.984 348 I CA -1.005 60.032 61.300 -0.438 0.000 1.204 348 I CB 0.927 38.615 38.000 -0.520 0.000 1.362 348 I HN 0.585 nan 8.210 nan 0.000 0.471 349 L N 8.427 129.505 121.223 -0.242 0.000 2.892 349 L HA 0.382 4.722 4.340 -0.000 0.000 0.251 349 L C -2.289 174.526 176.870 -0.091 0.000 1.339 349 L CA -1.608 53.148 54.840 -0.139 0.000 0.900 349 L CB 0.228 42.235 42.059 -0.087 0.000 1.246 349 L HN 0.367 nan 8.230 nan 0.000 0.524 350 P HA 0.013 nan 4.420 nan 0.000 0.267 350 P C 0.178 177.495 177.300 0.028 0.000 1.200 350 P CA 0.188 63.278 63.100 -0.015 0.000 0.772 350 P CB 1.005 32.714 31.700 0.014 0.000 0.855 351 S N 1.983 117.713 115.700 0.050 0.000 2.585 351 S HA 0.141 4.611 4.470 -0.000 0.000 0.273 351 S C -0.183 174.501 174.600 0.141 0.000 1.339 351 S CA -0.175 58.070 58.200 0.075 0.000 1.028 351 S CB 0.244 63.478 63.200 0.057 0.000 0.906 351 S HN 0.678 nan 8.310 nan 0.000 0.528 352 H N 1.767 120.855 119.070 0.029 0.000 3.096 352 H HA 0.289 4.845 4.556 -0.000 0.000 0.335 352 H C -1.220 174.148 175.328 0.065 0.000 0.990 352 H CA -0.779 55.294 56.048 0.042 0.000 1.393 352 H CB 0.846 30.631 29.762 0.038 0.000 1.742 352 H HN 0.535 nan 8.280 nan 0.000 0.501 353 I N 5.336 125.766 120.570 -0.234 0.000 2.452 353 I HA 0.008 4.178 4.170 -0.000 0.000 0.287 353 I C 1.449 177.506 176.117 -0.099 0.000 1.079 353 I CA 0.171 61.432 61.300 -0.065 0.000 1.387 353 I CB 0.410 38.431 38.000 0.034 0.000 1.404 353 I HN 0.561 nan 8.210 nan 0.000 0.522 354 T N 2.160 116.767 114.554 0.088 0.000 2.889 354 T HA 0.249 4.599 4.350 -0.000 0.000 0.278 354 T C 1.289 176.078 174.700 0.148 0.000 0.995 354 T CA -0.556 61.620 62.100 0.127 0.000 0.966 354 T CB 1.396 70.339 68.868 0.124 0.000 1.237 354 T HN 0.714 nan 8.240 nan 0.000 0.591 355 C N 0.174 119.532 119.300 0.096 0.000 2.511 355 C HA 0.247 4.707 4.460 -0.000 0.000 0.277 355 C C 1.478 176.422 174.990 -0.076 0.000 1.451 355 C CA -0.147 58.838 59.018 -0.055 0.000 1.735 355 C CB -2.046 25.726 27.740 0.053 0.000 1.704 355 C HN 0.741 nan 8.230 nan 0.000 0.571 356 N N 0.659 119.328 118.700 -0.052 0.000 2.273 356 N HA 0.412 5.152 4.740 -0.000 0.000 0.192 356 N C 0.893 176.069 175.510 -0.556 0.000 1.132 356 N CA 1.278 54.192 53.050 -0.226 0.000 0.887 356 N CB 1.096 39.492 38.487 -0.150 0.000 1.048 356 N HN 0.767 nan 8.380 nan 0.000 0.490 357 G N -0.618 107.989 108.800 -0.322 0.000 2.373 357 G HA2 0.031 3.991 3.960 -0.000 0.000 0.250 357 G HA3 0.031 3.991 3.960 -0.000 0.000 0.250 357 G C -1.734 173.161 174.900 -0.008 0.000 1.304 357 G CA -0.630 44.230 45.100 -0.400 0.000 0.948 357 G HN -0.125 nan 8.290 nan 0.000 0.474 358 V N 2.055 121.949 119.914 -0.034 0.000 2.405 358 V HA 0.593 4.713 4.120 -0.000 0.000 0.264 358 V C 1.225 177.324 176.094 0.009 0.000 1.048 358 V CA 0.809 63.121 62.300 0.020 0.000 0.966 358 V CB 0.147 31.970 31.823 0.001 0.000 1.015 358 V HN 1.289 nan 8.190 nan 0.000 0.477 359 G N 4.516 113.349 108.800 0.056 0.000 2.971 359 G HA2 0.834 4.794 3.960 -0.000 0.000 0.235 359 G HA3 0.834 4.794 3.960 -0.000 0.000 0.235 359 G C -0.943 174.011 174.900 0.089 0.000 1.351 359 G CA -0.739 44.401 45.100 0.068 0.000 1.039 359 G HN 0.526 nan 8.290 nan 0.000 0.563 360 I N -0.034 120.584 120.570 0.080 0.000 2.686 360 I HA 0.247 4.417 4.170 -0.000 0.000 0.295 360 I C -1.240 174.886 176.117 0.014 0.000 1.114 360 I CA -0.876 60.455 61.300 0.052 0.000 1.038 360 I CB 2.636 40.639 38.000 0.005 0.000 1.238 360 I HN 0.367 nan 8.210 nan 0.000 0.420 361 N N 5.733 124.425 118.700 -0.013 0.000 2.589 361 N HA 0.145 4.885 4.740 -0.000 0.000 0.232 361 N C -0.646 174.783 175.510 -0.136 0.000 1.015 361 N CA -0.444 52.547 53.050 -0.097 0.000 0.931 361 N CB 0.698 39.126 38.487 -0.099 0.000 1.150 361 N HN 0.453 nan 8.380 nan 0.000 0.512 362 K N 4.154 124.474 120.400 -0.133 0.000 2.383 362 K HA 0.189 4.509 4.320 -0.000 0.000 0.286 362 K C -0.627 175.782 176.600 -0.319 0.000 1.051 362 K CA 0.025 56.206 56.287 -0.177 0.000 0.974 362 K CB 0.328 32.763 32.500 -0.107 0.000 0.968 362 K HN 0.559 nan 8.250 nan 0.000 0.475 363 I N 4.256 124.570 120.570 -0.426 0.000 2.410 363 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 363 I C -0.517 175.366 176.117 -0.391 0.000 1.009 363 I CA -0.650 60.254 61.300 -0.660 0.000 1.111 363 I CB 1.771 39.161 38.000 -1.016 0.000 1.262 363 I HN 0.664 nan 8.210 nan 0.000 0.443 364 E N 5.250 125.290 120.200 -0.267 0.000 2.158 364 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 364 E C -1.267 175.314 176.600 -0.032 0.000 0.911 364 E CA -0.437 55.896 56.400 -0.112 0.000 0.767 364 E CB 1.583 31.244 29.700 -0.067 0.000 1.120 364 E HN 0.510 nan 8.360 nan 0.000 0.405 365 T N 2.779 117.360 114.554 0.044 0.000 2.792 365 T HA 0.398 4.748 4.350 -0.000 0.000 0.280 365 T C -0.713 174.117 174.700 0.216 0.000 0.990 365 T CA -0.824 61.371 62.100 0.158 0.000 0.960 365 T CB 1.285 70.290 68.868 0.229 0.000 0.939 365 T HN 0.469 nan 8.240 nan 0.000 0.439 366 S N 2.800 118.621 115.700 0.201 0.000 2.536 366 S HA 0.919 5.389 4.470 -0.000 0.000 0.298 366 S C -1.055 173.689 174.600 0.241 0.000 1.083 366 S CA -0.816 57.442 58.200 0.097 0.000 0.995 366 S CB 1.311 64.518 63.200 0.012 0.000 1.058 366 S HN 0.890 nan 8.310 nan 0.000 0.488 367 Y N -0.401 119.937 120.300 0.064 0.000 2.814 367 Y HA 0.745 5.295 4.550 0.000 0.000 0.348 367 Y C -2.166 173.781 175.900 0.078 0.000 1.245 367 Y CA -1.605 56.538 58.100 0.072 0.000 1.086 367 Y CB 0.472 38.988 38.460 0.094 0.000 1.373 367 Y HN 0.729 nan 8.280 nan 0.000 0.451 368 L N 1.959 123.345 121.223 0.272 0.000 2.341 368 L HA 0.795 5.135 4.340 -0.000 0.000 0.278 368 L C -1.377 175.653 176.870 0.266 0.000 1.005 368 L CA -0.945 54.005 54.840 0.184 0.000 0.818 368 L CB 1.858 43.998 42.059 0.134 0.000 1.259 368 L HN 0.622 nan 8.230 nan 0.000 0.418 369 V N 5.702 125.754 119.914 0.231 0.000 2.334 369 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 369 V C 0.317 176.494 176.094 0.138 0.000 1.040 369 V CA -0.678 61.727 62.300 0.175 0.000 0.866 369 V CB 0.174 32.115 31.823 0.197 0.000 1.019 369 V HN 0.892 nan 8.190 nan 0.000 0.468 370 H N 3.892 123.042 119.070 0.133 0.000 2.871 370 H HA 0.221 4.777 4.556 -0.000 0.000 0.355 370 H C 1.307 176.704 175.328 0.115 0.000 1.092 370 H CA 0.094 56.200 56.048 0.097 0.000 1.420 370 H CB 1.166 30.968 29.762 0.066 0.000 1.400 370 H HN 0.573 nan 8.280 nan 0.000 0.604 371 A N 3.599 126.578 122.820 0.266 0.000 1.894 371 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 371 A C 2.509 180.234 177.584 0.235 0.000 1.237 371 A CA 2.363 54.527 52.037 0.211 0.000 0.660 371 A CB -1.603 17.482 19.000 0.141 0.000 0.835 371 A HN 0.950 nan 8.150 nan 0.000 0.461 372 G N -1.319 107.698 108.800 0.363 0.000 2.625 372 G HA2 0.187 4.147 3.960 -0.000 0.000 0.214 372 G HA3 0.187 4.147 3.960 -0.000 0.000 0.214 372 G C 0.637 175.628 174.900 0.151 0.000 1.132 372 G CA 0.849 46.099 45.100 0.251 0.000 0.782 372 G HN 0.475 nan 8.290 nan 0.000 0.538 373 T N 1.679 116.215 114.554 -0.030 0.000 2.871 373 T HA 0.249 4.599 4.350 -0.000 0.000 0.296 373 T C 0.357 175.044 174.700 -0.023 0.000 0.998 373 T CA 0.188 62.204 62.100 -0.140 0.000 1.162 373 T CB 1.010 69.679 68.868 -0.331 0.000 0.947 373 T HN -0.001 nan 8.240 nan 0.000 0.536 374 L N 5.882 127.102 121.223 -0.005 0.000 2.334 374 L HA 0.337 4.677 4.340 -0.000 0.000 0.277 374 L C -1.874 175.011 176.870 0.025 0.000 1.075 374 L CA -2.590 52.264 54.840 0.024 0.000 0.804 374 L CB 0.948 43.030 42.059 0.038 0.000 1.174 374 L HN 0.359 nan 8.230 nan 0.000 0.438 375 P HA 0.033 nan 4.420 nan 0.000 0.244 375 P C -0.656 176.863 177.300 0.365 0.000 1.723 375 P CA 0.182 63.392 63.100 0.184 0.000 1.110 375 P CB -0.088 31.673 31.700 0.101 0.000 1.972 376 S N -1.107 114.708 115.700 0.193 0.000 2.625 376 S HA 0.382 4.851 4.470 -0.000 0.000 0.271 376 S C 0.982 175.459 174.600 -0.205 0.000 1.161 376 S CA -0.507 57.776 58.200 0.138 0.000 0.820 376 S CB 0.934 64.210 63.200 0.127 0.000 1.137 376 S HN -0.081 nan 8.310 nan 0.000 0.470 377 S N 0.539 116.058 115.700 -0.302 0.000 2.382 377 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 377 S C 1.619 176.076 174.600 -0.238 0.000 1.027 377 S CA 1.541 59.532 58.200 -0.349 0.000 0.991 377 S CB -0.563 62.448 63.200 -0.314 0.000 0.823 377 S HN 0.790 nan 8.310 nan 0.000 0.469 378 E N 0.956 121.068 120.200 -0.146 0.000 2.028 378 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 378 E C 2.314 178.847 176.600 -0.113 0.000 0.988 378 E CA 1.052 57.394 56.400 -0.096 0.000 0.799 378 E CB -0.567 29.105 29.700 -0.046 0.000 0.755 378 E HN 0.466 nan 8.360 nan 0.000 0.447 379 G N 1.734 110.470 108.800 -0.106 0.000 2.529 379 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 379 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 379 G C 1.621 176.391 174.900 -0.218 0.000 1.177 379 G CA 1.195 46.229 45.100 -0.109 0.000 0.773 379 G HN 0.228 nan 8.290 nan 0.000 0.573 380 L N 0.739 121.727 121.223 -0.391 0.000 2.027 380 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 380 L C 3.182 179.631 176.870 -0.702 0.000 1.074 380 L CA 1.695 56.093 54.840 -0.737 0.000 0.745 380 L CB -0.552 40.702 42.059 -1.341 0.000 0.898 380 L HN 0.364 nan 8.230 nan 0.000 0.433 381 R N 0.008 120.241 120.500 -0.445 0.000 2.127 381 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 381 R C 1.714 178.003 176.300 -0.020 0.000 1.134 381 R CA 1.692 57.761 56.100 -0.051 0.000 0.975 381 R CB -0.569 29.754 30.300 0.039 0.000 0.865 381 R HN 0.355 nan 8.270 nan 0.000 0.447 382 N N 0.909 119.578 118.700 -0.052 0.000 2.376 382 N HA 0.009 4.749 4.740 -0.000 0.000 0.177 382 N C 1.523 177.058 175.510 0.042 0.000 1.024 382 N CA 1.400 54.458 53.050 0.013 0.000 0.893 382 N CB 0.101 38.601 38.487 0.021 0.000 0.980 382 N HN 0.421 nan 8.380 nan 0.000 0.439 383 A N 0.142 122.958 122.820 -0.006 0.000 2.081 383 A HA 0.229 4.549 4.320 -0.000 0.000 0.214 383 A C 1.033 178.631 177.584 0.023 0.000 1.158 383 A CA 0.403 52.464 52.037 0.040 0.000 0.724 383 A CB 0.097 19.000 19.000 -0.161 0.000 0.826 383 A HN 0.183 nan 8.150 nan 0.000 0.463 384 I N 1.001 121.546 120.570 -0.041 0.000 2.953 384 I HA 0.217 4.387 4.170 -0.000 0.000 0.325 384 I C -2.738 173.427 176.117 0.081 0.000 1.421 384 I CA -1.907 59.385 61.300 -0.014 0.000 0.845 384 I CB 1.183 39.085 38.000 -0.162 0.000 2.186 384 I HN -0.008 nan 8.210 nan 0.000 0.604 385 P HA 0.169 nan 4.420 nan 0.000 0.271 385 P C -2.019 175.339 177.300 0.097 0.000 1.233 385 P CA -1.167 62.003 63.100 0.117 0.000 0.789 385 P CB 0.130 31.888 31.700 0.096 0.000 0.951 386 P HA -0.264 nan 4.420 nan 0.000 0.219 386 P C 1.476 178.768 177.300 -0.013 0.000 1.161 386 P CA 2.032 65.204 63.100 0.119 0.000 0.909 386 P CB -0.406 31.433 31.700 0.232 0.000 0.793 387 E N -0.305 119.770 120.200 -0.208 0.000 2.331 387 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 387 E C 1.474 177.929 176.600 -0.242 0.000 1.008 387 E CA 1.587 57.647 56.400 -0.566 0.000 0.843 387 E CB -0.778 28.192 29.700 -1.217 0.000 0.761 387 E HN 0.317 nan 8.360 nan 0.000 0.507 388 S N 0.070 115.716 115.700 -0.090 0.000 2.556 388 S HA 0.132 4.602 4.470 -0.000 0.000 0.216 388 S C 0.457 175.103 174.600 0.077 0.000 0.970 388 S CA -0.795 57.405 58.200 0.001 0.000 0.912 388 S CB 0.050 63.276 63.200 0.044 0.000 0.790 388 S HN 0.105 nan 8.310 nan 0.000 0.504 389 R N 1.406 121.946 120.500 0.067 0.000 2.445 389 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 389 R C -0.720 175.645 176.300 0.109 0.000 0.961 389 R CA -0.460 55.721 56.100 0.135 0.000 0.862 389 R CB 1.262 31.630 30.300 0.113 0.000 1.144 389 R HN 0.346 nan 8.270 nan 0.000 0.447 390 Q N 2.626 122.504 119.800 0.130 0.000 2.290 390 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 390 Q C -1.247 174.821 176.000 0.112 0.000 0.941 390 Q CA -0.642 55.220 55.803 0.099 0.000 0.912 390 Q CB 1.586 30.368 28.738 0.073 0.000 1.244 390 Q HN 0.396 nan 8.270 nan 0.000 0.441 391 V N 3.304 123.290 119.914 0.119 0.000 2.555 391 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 391 V C -0.542 175.661 176.094 0.183 0.000 1.038 391 V CA -0.474 61.914 62.300 0.146 0.000 0.887 391 V CB 1.729 33.671 31.823 0.198 0.000 0.991 391 V HN 0.929 nan 8.190 nan 0.000 0.434 392 S N 3.634 119.423 115.700 0.149 0.000 2.564 392 S HA 0.876 5.346 4.470 -0.000 0.000 0.274 392 S C -1.359 173.337 174.600 0.160 0.000 1.124 392 S CA -0.639 57.682 58.200 0.201 0.000 0.869 392 S CB 2.025 65.288 63.200 0.105 0.000 1.105 392 S HN 0.291 nan 8.310 nan 0.000 0.472 393 F N 0.241 120.192 119.950 0.000 0.000 2.588 393 F HA 0.913 5.440 4.527 0.000 0.000 0.314 393 F C 0.247 176.039 175.800 -0.013 0.000 1.069 393 F CA -0.217 57.770 58.000 -0.022 0.000 0.931 393 F CB 2.414 41.403 39.000 -0.018 0.000 1.260 393 F HN 1.134 nan 8.300 nan 0.000 0.465 394 A N 2.397 125.286 122.820 0.114 0.000 2.589 394 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 394 A C -2.071 175.516 177.584 0.006 0.000 1.062 394 A CA -0.570 51.506 52.037 0.066 0.000 0.686 394 A CB 1.292 20.314 19.000 0.036 0.000 1.282 394 A HN 0.482 nan 8.150 nan 0.000 0.404 395 I N 1.944 122.509 120.570 -0.008 0.000 2.354 395 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 395 I C -0.922 175.190 176.117 -0.009 0.000 0.989 395 I CA -0.476 60.793 61.300 -0.052 0.000 1.188 395 I CB 1.108 39.066 38.000 -0.071 0.000 1.342 395 I HN 0.453 nan 8.210 nan 0.000 0.457 396 I N 4.920 125.489 120.570 -0.002 0.000 2.362 396 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 396 I C 0.374 176.506 176.117 0.024 0.000 0.994 396 I CA -0.037 61.266 61.300 0.005 0.000 1.158 396 I CB 1.661 39.658 38.000 -0.005 0.000 1.315 396 I HN 0.484 nan 8.210 nan 0.000 0.451 397 S N 7.314 123.024 115.700 0.017 0.000 2.532 397 S HA 0.722 5.192 4.470 -0.000 0.000 0.301 397 S C -2.691 171.899 174.600 -0.017 0.000 1.083 397 S CA -1.734 56.477 58.200 0.018 0.000 1.025 397 S CB 1.444 64.661 63.200 0.028 0.000 1.056 397 S HN 0.250 nan 8.310 nan 0.000 0.494 398 P HA 0.152 nan 4.420 nan 0.000 0.269 398 P C -0.338 176.919 177.300 -0.073 0.000 1.215 398 P CA -0.150 62.909 63.100 -0.069 0.000 0.780 398 P CB 0.330 31.962 31.700 -0.113 0.000 0.898 399 D N 0.000 120.358 120.400 -0.070 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 399 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683