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 3ofs_1_D DATA FIRST_RESID 46 DATA SEQUENCE WRQTWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE ADTLLGYLAD DLTWcGEFDT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GXXDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYR 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.522 176.519 0.005 0.000 1.175 46 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 46 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 47 R N 2.713 123.332 120.500 0.197 0.000 2.543 47 R HA 0.378 4.715 4.340 -0.005 0.000 0.277 47 R C 0.225 176.518 176.300 -0.012 0.000 1.074 47 R CA 0.042 56.203 56.100 0.102 0.000 1.076 47 R CB 0.970 31.310 30.300 0.066 0.000 0.993 47 R HN 0.657 nan 8.270 nan 0.000 0.459 48 Q N 1.389 121.066 119.800 -0.205 0.000 2.377 48 Q HA 0.355 4.692 4.340 -0.005 0.000 0.271 48 Q C -1.078 174.505 176.000 -0.696 0.000 1.077 48 Q CA -1.017 54.540 55.803 -0.411 0.000 0.820 48 Q CB 1.950 30.396 28.738 -0.486 0.000 1.347 48 Q HN 0.660 nan 8.270 nan 0.000 0.444 49 T N -0.638 113.633 114.554 -0.471 0.000 2.882 49 T HA 0.469 4.816 4.350 -0.005 0.000 0.287 49 T C -0.597 173.812 174.700 -0.484 0.000 1.014 49 T CA -0.486 61.364 62.100 -0.418 0.000 1.049 49 T CB 0.466 69.250 68.868 -0.140 0.000 1.001 49 T HN 0.640 nan 8.240 nan 0.000 0.525 50 W N -0.320 120.994 121.300 0.024 0.000 2.804 50 W HA 0.547 5.206 4.660 -0.002 0.000 0.352 50 W C 1.362 177.884 176.519 0.006 0.000 1.153 50 W CA -1.064 56.286 57.345 0.008 0.000 1.119 50 W CB 1.493 30.948 29.460 -0.009 0.000 1.448 50 W HN 0.615 nan 8.180 nan 0.000 0.600 51 S N -0.020 115.855 115.700 0.291 0.000 2.470 51 S HA 0.135 4.602 4.470 -0.005 0.000 0.222 51 S C 0.756 175.425 174.600 0.115 0.000 1.024 51 S CA 0.230 58.520 58.200 0.151 0.000 0.931 51 S CB -0.155 63.112 63.200 0.112 0.000 0.791 51 S HN 0.555 nan 8.310 nan 0.000 0.513 52 G N 2.833 111.701 108.800 0.113 0.000 2.562 52 G HA2 0.470 4.427 3.960 -0.005 0.000 0.275 52 G HA3 0.470 4.427 3.960 -0.005 0.000 0.275 52 G C -2.804 172.130 174.900 0.057 0.000 1.196 52 G CA -1.345 43.789 45.100 0.056 0.000 0.908 52 G HN 0.077 nan 8.290 nan 0.000 0.524 53 P HA 0.198 nan 4.420 nan 0.000 0.272 53 P C 0.590 177.903 177.300 0.023 0.000 1.223 53 P CA -0.027 63.094 63.100 0.036 0.000 0.784 53 P CB 0.890 32.605 31.700 0.026 0.000 0.923 54 G N 1.047 109.879 108.800 0.054 0.000 2.621 54 G HA2 0.231 4.188 3.960 -0.005 0.000 0.271 54 G HA3 0.231 4.188 3.960 -0.005 0.000 0.271 54 G C -0.369 174.538 174.900 0.012 0.000 1.236 54 G CA -0.324 44.804 45.100 0.047 0.000 0.958 54 G HN 0.440 nan 8.290 nan 0.000 0.512 55 T N 0.980 115.503 114.554 -0.053 0.000 2.946 55 T HA 0.192 4.539 4.350 -0.005 0.000 0.311 55 T C 0.872 175.642 174.700 0.116 0.000 1.063 55 T CA 0.360 62.382 62.100 -0.130 0.000 1.139 55 T CB 0.237 68.849 68.868 -0.425 0.000 0.994 55 T HN 0.492 nan 8.240 nan 0.000 0.547 56 T N 4.289 118.907 114.554 0.107 0.000 2.934 56 T HA 0.061 4.409 4.350 -0.005 0.000 0.306 56 T C 0.650 175.563 174.700 0.356 0.000 1.042 56 T CA -0.233 62.002 62.100 0.225 0.000 1.145 56 T CB 0.269 69.293 68.868 0.260 0.000 0.982 56 T HN 0.331 nan 8.240 nan 0.000 0.544 57 K N 2.328 122.878 120.400 0.251 0.000 2.401 57 K HA 0.140 4.457 4.320 -0.005 0.000 0.278 57 K C 0.813 177.506 176.600 0.153 0.000 1.018 57 K CA 0.152 56.536 56.287 0.163 0.000 0.981 57 K CB 0.192 32.716 32.500 0.039 0.000 0.933 57 K HN 0.565 nan 8.250 nan 0.000 0.477 58 R N 1.853 122.419 120.500 0.110 0.000 3.656 58 R HA -0.247 4.090 4.340 -0.005 0.000 0.297 58 R C 0.640 177.003 176.300 0.105 0.000 1.166 58 R CA 0.606 56.747 56.100 0.070 0.000 0.799 58 R CB -2.252 28.049 30.300 0.002 0.000 1.285 58 R HN 0.635 nan 8.270 nan 0.000 0.477 59 F N 2.021 122.030 119.950 0.099 0.000 2.043 59 F HA -0.112 4.412 4.527 -0.004 0.000 0.297 59 F C -0.617 175.036 175.800 -0.246 0.000 1.121 59 F CA 1.951 59.952 58.000 0.001 0.000 1.199 59 F CB -0.788 38.286 39.000 0.122 0.000 0.968 59 F HN 0.020 nan 8.300 nan 0.000 0.478 60 P HA -0.174 nan 4.420 nan 0.000 0.215 60 P C 1.295 178.038 177.300 -0.927 0.000 1.157 60 P CA 2.220 64.709 63.100 -1.017 0.000 0.868 60 P CB -0.086 31.394 31.700 -0.367 0.000 0.788 61 E N -1.054 118.870 120.200 -0.461 0.000 2.077 61 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 61 E C 2.013 178.413 176.600 -0.333 0.000 0.989 61 E CA 1.696 57.892 56.400 -0.339 0.000 0.800 61 E CB -1.121 28.472 29.700 -0.179 0.000 0.746 61 E HN 0.209 nan 8.360 nan 0.000 0.452 62 T N 0.189 114.551 114.554 -0.320 0.000 2.777 62 T HA -0.109 4.238 4.350 -0.005 0.000 0.266 62 T C 2.008 176.503 174.700 -0.341 0.000 1.040 62 T CA 1.110 63.057 62.100 -0.255 0.000 1.141 62 T CB -0.200 68.569 68.868 -0.167 0.000 0.868 62 T HN -0.027 nan 8.240 nan 0.000 0.444 63 V N 1.239 120.789 119.914 -0.606 0.000 2.343 63 V HA -0.095 4.022 4.120 -0.005 0.000 0.247 63 V C 2.429 178.316 176.094 -0.344 0.000 1.051 63 V CA 1.397 63.361 62.300 -0.561 0.000 1.036 63 V CB -0.597 30.687 31.823 -0.899 0.000 0.654 63 V HN 0.381 nan 8.190 nan 0.000 0.451 64 L N -0.082 120.875 121.223 -0.444 0.000 2.027 64 L HA -0.108 4.229 4.340 -0.005 0.000 0.206 64 L C 2.711 179.505 176.870 -0.127 0.000 1.074 64 L CA 1.598 56.282 54.840 -0.261 0.000 0.745 64 L CB -0.698 41.167 42.059 -0.323 0.000 0.898 64 L HN 0.325 nan 8.230 nan 0.000 0.433 65 A N -0.105 122.635 122.820 -0.133 0.000 1.908 65 A HA -0.252 4.066 4.320 -0.005 0.000 0.218 65 A C 2.351 179.955 177.584 0.034 0.000 1.181 65 A CA 1.769 53.778 52.037 -0.047 0.000 0.627 65 A CB -0.552 18.415 19.000 -0.055 0.000 0.818 65 A HN 0.342 nan 8.150 nan 0.000 0.445 66 R N -1.455 119.070 120.500 0.043 0.000 2.115 66 R HA -0.130 4.208 4.340 -0.005 0.000 0.230 66 R C 2.337 178.813 176.300 0.294 0.000 1.111 66 R CA 1.281 57.514 56.100 0.222 0.000 0.976 66 R CB -0.761 29.628 30.300 0.149 0.000 0.870 66 R HN 0.691 nan 8.270 nan 0.000 0.445 67 c N 0.111 118.796 118.600 0.142 0.000 2.453 67 c HA -0.032 4.536 4.570 -0.005 0.000 0.277 67 c C 2.589 176.756 174.090 0.128 0.000 1.262 67 c CA 0.505 56.910 56.329 0.127 0.000 1.718 67 c CB -0.675 41.873 42.510 0.063 0.000 2.031 67 c HN 0.262 nan 8.230 nan 0.000 0.480 68 V N 1.313 121.276 119.914 0.082 0.000 2.261 68 V HA -0.232 3.885 4.120 -0.005 0.000 0.246 68 V C 2.579 178.721 176.094 0.080 0.000 1.047 68 V CA 2.463 64.801 62.300 0.064 0.000 1.015 68 V CB -0.896 30.947 31.823 0.034 0.000 0.642 68 V HN 0.608 nan 8.190 nan 0.000 0.446 69 K N -0.873 119.589 120.400 0.102 0.000 2.059 69 K HA -0.298 4.019 4.320 -0.005 0.000 0.212 69 K C 2.213 178.840 176.600 0.045 0.000 1.050 69 K CA 2.425 58.770 56.287 0.098 0.000 0.927 69 K CB -0.487 32.123 32.500 0.183 0.000 0.714 69 K HN 0.525 nan 8.250 nan 0.000 0.447 70 Y N 1.487 121.756 120.300 -0.051 0.000 2.128 70 Y HA -0.300 4.248 4.550 -0.004 0.000 0.284 70 Y C 2.530 178.442 175.900 0.020 0.000 1.154 70 Y CA 2.609 60.618 58.100 -0.151 0.000 1.149 70 Y CB -0.648 37.687 38.460 -0.209 0.000 0.976 70 Y HN 0.375 nan 8.280 nan 0.000 0.505 71 T N -2.354 112.304 114.554 0.173 0.000 2.833 71 T HA -0.201 4.146 4.350 -0.005 0.000 0.269 71 T C 1.522 176.230 174.700 0.013 0.000 1.054 71 T CA 1.750 63.912 62.100 0.103 0.000 1.135 71 T CB -0.450 68.462 68.868 0.072 0.000 0.869 71 T HN 0.544 nan 8.240 nan 0.000 0.466 72 E N 0.732 120.921 120.200 -0.018 0.000 2.107 72 E HA 0.106 4.453 4.350 -0.005 0.000 0.191 72 E C 2.149 178.673 176.600 -0.127 0.000 0.982 72 E CA 0.849 57.221 56.400 -0.046 0.000 0.809 72 E CB -0.206 29.479 29.700 -0.026 0.000 0.756 72 E HN 0.533 nan 8.360 nan 0.000 0.459 73 I N 0.343 120.769 120.570 -0.239 0.000 2.676 73 I HA -0.163 4.004 4.170 -0.005 0.000 0.259 73 I C 0.285 176.002 176.117 -0.667 0.000 1.194 73 I CA 0.907 61.933 61.300 -0.458 0.000 1.473 73 I CB -0.015 37.596 38.000 -0.649 0.000 1.096 73 I HN 0.061 nan 8.210 nan 0.000 0.443 74 H N 0.116 119.019 119.070 -0.278 0.000 2.418 74 H HA 0.195 4.748 4.556 -0.005 0.000 0.238 74 H C -1.791 173.478 175.328 -0.099 0.000 1.403 74 H CA -1.536 54.381 56.048 -0.218 0.000 1.419 74 H CB 0.335 29.877 29.762 -0.368 0.000 1.463 74 H HN -0.038 nan 8.280 nan 0.000 0.515 75 P HA -0.158 nan 4.420 nan 0.000 0.218 75 P C 1.537 178.866 177.300 0.048 0.000 1.148 75 P CA 1.471 64.585 63.100 0.024 0.000 0.822 75 P CB 0.375 32.078 31.700 0.005 0.000 0.784 76 E N 0.318 120.552 120.200 0.056 0.000 2.435 76 E HA 0.072 4.419 4.350 -0.005 0.000 0.195 76 E C 1.173 177.803 176.600 0.050 0.000 1.029 76 E CA 0.158 56.590 56.400 0.053 0.000 0.865 76 E CB -1.008 28.725 29.700 0.056 0.000 0.833 76 E HN 0.459 nan 8.360 nan 0.000 0.510 77 M N 0.428 120.064 119.600 0.060 0.000 2.240 77 M HA 0.369 4.847 4.480 -0.005 0.000 0.333 77 M C 0.231 176.568 176.300 0.061 0.000 1.110 77 M CA -0.778 54.551 55.300 0.048 0.000 1.173 77 M CB 0.608 33.248 32.600 0.066 0.000 1.458 77 M HN 0.099 nan 8.290 nan 0.000 0.458 78 R N 1.080 121.611 120.500 0.050 0.000 2.585 78 R HA 0.092 4.429 4.340 -0.005 0.000 0.275 78 R C 0.126 176.483 176.300 0.095 0.000 1.018 78 R CA -0.443 55.700 56.100 0.070 0.000 1.072 78 R CB -0.019 30.311 30.300 0.050 0.000 0.953 78 R HN 0.716 nan 8.270 nan 0.000 0.419 79 H N 2.646 121.735 119.070 0.033 0.000 3.001 79 H HA 0.104 4.657 4.556 -0.005 0.000 0.334 79 H C -0.538 174.813 175.328 0.039 0.000 1.034 79 H CA 0.472 56.543 56.048 0.038 0.000 1.420 79 H CB 0.730 30.510 29.762 0.031 0.000 1.405 79 H HN 0.506 nan 8.280 nan 0.000 0.593 80 V N 2.529 122.140 119.914 -0.505 0.000 2.735 80 V HA 0.249 4.366 4.120 -0.005 0.000 0.310 80 V C -0.425 175.365 176.094 -0.507 0.000 1.061 80 V CA -1.193 60.909 62.300 -0.329 0.000 0.913 80 V CB 1.933 33.674 31.823 -0.137 0.000 1.005 80 V HN 0.764 nan 8.190 nan 0.000 0.428 81 D N 3.004 123.289 120.400 -0.191 0.000 2.380 81 D HA 0.352 4.989 4.640 -0.005 0.000 0.230 81 D C 0.886 177.181 176.300 -0.009 0.000 1.154 81 D CA 0.047 54.013 54.000 -0.057 0.000 0.859 81 D CB 1.234 42.077 40.800 0.072 0.000 1.045 81 D HN 0.693 nan 8.370 nan 0.000 0.495 82 c N 2.960 121.558 118.600 -0.004 0.000 2.413 82 c HA -0.121 4.446 4.570 -0.005 0.000 0.277 82 c C 2.342 176.494 174.090 0.104 0.000 1.265 82 c CA 0.521 56.875 56.329 0.042 0.000 1.752 82 c CB -0.709 41.819 42.510 0.030 0.000 1.998 82 c HN 0.747 nan 8.230 nan 0.000 0.489 83 Q N 1.218 121.079 119.800 0.101 0.000 2.079 83 Q HA -0.118 4.219 4.340 -0.005 0.000 0.200 83 Q C 2.269 178.354 176.000 0.142 0.000 0.974 83 Q CA 2.131 58.022 55.803 0.146 0.000 0.840 83 Q CB -0.397 28.405 28.738 0.108 0.000 0.898 83 Q HN 0.595 nan 8.270 nan 0.000 0.430 84 S N -0.870 114.885 115.700 0.091 0.000 2.370 84 S HA -0.130 4.337 4.470 -0.005 0.000 0.226 84 S C 1.872 176.514 174.600 0.069 0.000 1.033 84 S CA 1.269 59.507 58.200 0.063 0.000 1.011 84 S CB -0.366 62.862 63.200 0.048 0.000 0.852 84 S HN 0.276 nan 8.310 nan 0.000 0.457 85 V N 1.155 121.127 119.914 0.097 0.000 2.307 85 V HA -0.178 3.939 4.120 -0.005 0.000 0.245 85 V C 1.917 178.138 176.094 0.213 0.000 1.045 85 V CA 1.610 63.982 62.300 0.121 0.000 1.024 85 V CB -0.725 31.162 31.823 0.107 0.000 0.651 85 V HN 0.730 nan 8.190 nan 0.000 0.449 86 W N 1.332 122.659 121.300 0.044 0.000 2.338 86 W HA -0.216 4.441 4.660 -0.005 0.000 0.304 86 W C 2.046 178.596 176.519 0.052 0.000 1.212 86 W CA 1.891 59.252 57.345 0.028 0.000 1.264 86 W CB -0.175 29.256 29.460 -0.048 0.000 1.142 86 W HN 0.347 nan 8.180 nan 0.000 0.512 87 D N 0.681 120.968 120.400 -0.187 0.000 2.144 87 D HA -0.149 4.489 4.640 -0.005 0.000 0.199 87 D C 2.357 178.508 176.300 -0.248 0.000 0.984 87 D CA 2.003 55.820 54.000 -0.304 0.000 0.834 87 D CB -0.817 39.919 40.800 -0.107 0.000 0.955 87 D HN 0.198 nan 8.370 nan 0.000 0.465 88 A N 0.213 122.972 122.820 -0.103 0.000 1.898 88 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 88 A C 2.044 179.617 177.584 -0.018 0.000 1.181 88 A CA 0.738 52.743 52.037 -0.054 0.000 0.620 88 A CB -0.801 18.198 19.000 -0.002 0.000 0.819 88 A HN 0.159 nan 8.150 nan 0.000 0.442 89 F N 0.845 120.701 119.950 -0.157 0.000 2.051 89 F HA -0.135 4.389 4.527 -0.005 0.000 0.296 89 F C 2.232 177.912 175.800 -0.200 0.000 1.122 89 F CA 1.934 59.888 58.000 -0.076 0.000 1.201 89 F CB -0.565 38.398 39.000 -0.062 0.000 0.978 89 F HN 0.267 nan 8.300 nan 0.000 0.472 90 K N -0.268 119.870 120.400 -0.436 0.000 2.074 90 K HA -0.159 4.158 4.320 -0.005 0.000 0.209 90 K C 2.208 178.419 176.600 -0.649 0.000 1.048 90 K CA 1.652 57.446 56.287 -0.821 0.000 0.926 90 K CB -0.884 30.916 32.500 -1.167 0.000 0.713 90 K HN 0.386 nan 8.250 nan 0.000 0.444 91 G N -0.185 108.382 108.800 -0.387 0.000 2.509 91 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.218 91 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.218 91 G C 1.451 176.217 174.900 -0.224 0.000 1.124 91 G CA 0.639 45.575 45.100 -0.274 0.000 0.776 91 G HN 0.430 nan 8.290 nan 0.000 0.547 92 A N 0.626 123.330 122.820 -0.193 0.000 1.972 92 A HA 0.169 4.486 4.320 -0.005 0.000 0.219 92 A C 1.900 179.403 177.584 -0.135 0.000 1.169 92 A CA 1.668 53.534 52.037 -0.285 0.000 0.635 92 A CB -0.342 18.247 19.000 -0.685 0.000 0.810 92 A HN 0.906 nan 8.150 nan 0.000 0.446 93 F N -3.449 116.429 119.950 -0.119 0.000 2.876 93 F HA 0.492 5.016 4.527 -0.005 0.000 0.344 93 F C 0.059 175.863 175.800 0.008 0.000 1.029 93 F CA -1.163 56.823 58.000 -0.024 0.000 1.154 93 F CB 0.274 39.359 39.000 0.141 0.000 1.040 93 F HN -0.171 nan 8.300 nan 0.000 0.576 94 I N 2.607 122.825 120.570 -0.587 0.000 2.634 94 I HA 0.061 4.229 4.170 -0.005 0.000 0.284 94 I C 0.967 177.031 176.117 -0.090 0.000 1.124 94 I CA 0.443 61.536 61.300 -0.346 0.000 1.417 94 I CB 0.560 38.304 38.000 -0.426 0.000 1.396 94 I HN 0.470 nan 8.210 nan 0.000 0.571 95 S N 3.274 118.997 115.700 0.039 0.000 3.561 95 S HA -0.195 4.272 4.470 -0.005 0.000 0.318 95 S C 0.030 174.794 174.600 0.274 0.000 1.181 95 S CA 0.865 59.163 58.200 0.164 0.000 0.916 95 S CB -1.153 62.112 63.200 0.108 0.000 0.966 95 S HN 0.681 nan 8.310 nan 0.000 0.550 96 K N 0.134 120.628 120.400 0.157 0.000 2.426 96 K HA 0.463 4.780 4.320 -0.005 0.000 0.251 96 K C -0.457 176.135 176.600 -0.013 0.000 0.941 96 K CA -0.945 55.319 56.287 -0.038 0.000 0.808 96 K CB 1.160 33.619 32.500 -0.068 0.000 1.265 96 K HN 0.240 nan 8.250 nan 0.000 0.432 97 H N 4.020 122.855 119.070 -0.392 0.000 2.975 97 H HA 0.045 4.598 4.556 -0.004 0.000 0.303 97 H C -1.754 173.531 175.328 -0.072 0.000 1.023 97 H CA -1.442 54.530 56.048 -0.127 0.000 1.473 97 H CB 0.909 30.550 29.762 -0.202 0.000 1.498 97 H HN 0.274 nan 8.280 nan 0.000 0.549 98 P HA 0.007 nan 4.420 nan 0.000 0.253 98 P C 0.021 177.003 177.300 -0.530 0.000 1.281 98 P CA 0.419 63.287 63.100 -0.387 0.000 0.792 98 P CB -0.137 31.309 31.700 -0.422 0.000 1.193 99 c N -0.984 117.273 118.600 -0.572 0.000 3.183 99 c HA 0.248 4.815 4.570 -0.005 0.000 0.285 99 c C 1.103 175.154 174.090 -0.065 0.000 1.313 99 c CA -0.018 56.137 56.329 -0.290 0.000 1.711 99 c CB -0.514 41.881 42.510 -0.192 0.000 2.135 99 c HN 0.174 nan 8.230 nan 0.000 0.651 100 D N 0.803 121.184 120.400 -0.032 0.000 2.462 100 D HA 0.201 4.839 4.640 -0.005 0.000 0.221 100 D C 0.315 176.597 176.300 -0.030 0.000 1.173 100 D CA 0.067 54.067 54.000 0.001 0.000 0.831 100 D CB 0.167 40.973 40.800 0.009 0.000 1.001 100 D HN 0.231 nan 8.370 nan 0.000 0.499 101 I N 2.141 122.692 120.570 -0.031 0.000 2.618 101 I HA 0.057 4.224 4.170 -0.005 0.000 0.284 101 I C 1.352 177.491 176.117 0.036 0.000 1.146 101 I CA 0.139 61.441 61.300 0.003 0.000 1.425 101 I CB 0.167 38.199 38.000 0.052 0.000 1.383 101 I HN -0.073 nan 8.210 nan 0.000 0.562 102 T N 1.533 116.108 114.554 0.036 0.000 2.940 102 T HA 0.410 4.757 4.350 -0.005 0.000 0.288 102 T C 0.900 175.660 174.700 0.101 0.000 1.045 102 T CA -0.738 61.393 62.100 0.052 0.000 1.018 102 T CB 1.942 70.823 68.868 0.022 0.000 1.151 102 T HN 0.568 nan 8.240 nan 0.000 0.529 103 E N 0.005 120.259 120.200 0.090 0.000 2.085 103 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 103 E C 1.808 178.462 176.600 0.090 0.000 0.994 103 E CA 1.293 57.756 56.400 0.106 0.000 0.801 103 E CB -0.072 29.655 29.700 0.046 0.000 0.743 103 E HN 0.817 nan 8.360 nan 0.000 0.453 104 E N 1.279 121.506 120.200 0.044 0.000 2.171 104 E HA -0.215 4.133 4.350 -0.005 0.000 0.197 104 E C 1.412 178.014 176.600 0.002 0.000 0.997 104 E CA 1.344 57.756 56.400 0.020 0.000 0.810 104 E CB -0.075 29.629 29.700 0.006 0.000 0.738 104 E HN 0.187 nan 8.360 nan 0.000 0.467 105 D N -0.863 119.524 120.400 -0.021 0.000 2.178 105 D HA -0.176 4.461 4.640 -0.005 0.000 0.201 105 D C 1.039 177.228 176.300 -0.185 0.000 0.980 105 D CA 1.039 54.965 54.000 -0.123 0.000 0.842 105 D CB -0.154 40.528 40.800 -0.198 0.000 0.948 105 D HN 0.420 nan 8.370 nan 0.000 0.472 106 Y N 0.225 120.531 120.300 0.009 0.000 2.466 106 Y HA -0.005 4.542 4.550 -0.004 0.000 0.272 106 Y C 2.239 178.108 175.900 -0.052 0.000 1.169 106 Y CA -0.198 57.891 58.100 -0.019 0.000 1.285 106 Y CB 0.349 38.787 38.460 -0.036 0.000 1.078 106 Y HN -0.160 nan 8.280 nan 0.000 0.523 107 Q N 1.612 121.452 119.800 0.066 0.000 2.061 107 Q HA -0.131 4.206 4.340 -0.005 0.000 0.204 107 Q C -0.909 175.096 176.000 0.010 0.000 0.984 107 Q CA 1.980 57.799 55.803 0.026 0.000 0.846 107 Q CB -1.229 27.515 28.738 0.011 0.000 0.902 107 Q HN 0.200 nan 8.270 nan 0.000 0.421 108 P HA -0.142 nan 4.420 nan 0.000 0.216 108 P C 1.222 178.522 177.300 0.000 0.000 1.150 108 P CA 0.970 64.066 63.100 -0.006 0.000 0.837 108 P CB -0.142 31.547 31.700 -0.020 0.000 0.786 109 L N -1.776 119.455 121.223 0.014 0.000 2.093 109 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 109 L C 2.095 178.951 176.870 -0.022 0.000 1.085 109 L CA 1.979 56.823 54.840 0.007 0.000 0.755 109 L CB -1.029 41.045 42.059 0.024 0.000 0.904 109 L HN -0.130 nan 8.230 nan 0.000 0.435 110 M N -0.549 119.036 119.600 -0.025 0.000 2.117 110 M HA -0.213 4.264 4.480 -0.005 0.000 0.262 110 M C 2.287 178.567 176.300 -0.035 0.000 1.065 110 M CA 1.506 56.773 55.300 -0.054 0.000 1.114 110 M CB -1.175 31.392 32.600 -0.054 0.000 1.361 110 M HN 0.299 nan 8.290 nan 0.000 0.408 111 K N 0.519 120.908 120.400 -0.018 0.000 2.063 111 K HA -0.134 4.184 4.320 -0.005 0.000 0.208 111 K C 1.957 178.551 176.600 -0.010 0.000 1.048 111 K CA 1.214 57.494 56.287 -0.011 0.000 0.928 111 K CB -0.038 32.459 32.500 -0.005 0.000 0.713 111 K HN 0.285 nan 8.250 nan 0.000 0.442 112 L N -1.255 119.962 121.223 -0.009 0.000 2.209 112 L HA 0.014 4.351 4.340 -0.005 0.000 0.207 112 L C 2.210 179.068 176.870 -0.020 0.000 1.094 112 L CA 1.074 55.910 54.840 -0.006 0.000 0.790 112 L CB -0.073 41.989 42.059 0.003 0.000 0.932 112 L HN 0.308 nan 8.230 nan 0.000 0.447 113 G N -1.702 107.077 108.800 -0.035 0.000 3.126 113 G HA2 0.018 3.975 3.960 -0.005 0.000 0.224 113 G HA3 0.018 3.975 3.960 -0.005 0.000 0.224 113 G C 0.589 175.442 174.900 -0.077 0.000 1.142 113 G CA 0.065 45.129 45.100 -0.061 0.000 0.759 113 G HN 0.126 nan 8.290 nan 0.000 0.550 114 T N -1.309 113.213 114.554 -0.055 0.000 2.862 114 T HA 0.439 4.786 4.350 -0.005 0.000 0.276 114 T C 0.827 175.514 174.700 -0.021 0.000 0.974 114 T CA 1.395 63.471 62.100 -0.040 0.000 0.966 114 T CB 0.672 69.523 68.868 -0.028 0.000 1.072 114 T HN 1.283 nan 8.240 nan 0.000 0.538 115 Q N -0.607 119.194 119.800 0.003 0.000 2.463 115 Q HA -0.187 4.150 4.340 -0.005 0.000 0.299 115 Q C 0.728 176.718 176.000 -0.017 0.000 1.353 115 Q CA 2.319 58.123 55.803 0.002 0.000 0.828 115 Q CB -3.281 25.455 28.738 -0.003 0.000 1.157 115 Q HN 1.261 nan 8.270 nan 0.000 0.436 116 T N -4.135 110.401 114.554 -0.029 0.000 3.022 116 T HA 0.476 4.823 4.350 -0.005 0.000 0.250 116 T C 0.991 175.618 174.700 -0.122 0.000 1.060 116 T CA 0.924 62.990 62.100 -0.057 0.000 1.013 116 T CB 0.136 68.956 68.868 -0.081 0.000 0.982 116 T HN 2.024 nan 8.240 nan 0.000 0.508 117 V N -1.498 118.336 119.914 -0.134 0.000 2.960 117 V HA 0.789 4.906 4.120 -0.005 0.000 0.315 117 V C -3.139 172.843 176.094 -0.187 0.000 1.087 117 V CA -3.014 59.082 62.300 -0.341 0.000 0.982 117 V CB 1.130 32.659 31.823 -0.489 0.000 1.039 117 V HN -0.121 nan 8.190 nan 0.000 0.437 118 P HA 0.222 nan 4.420 nan 0.000 0.267 118 P C 0.995 178.300 177.300 0.008 0.000 1.205 118 P CA -0.036 63.041 63.100 -0.039 0.000 0.765 118 P CB 0.492 32.215 31.700 0.037 0.000 0.828 119 c N 1.311 119.907 118.600 -0.006 0.000 2.432 119 c HA -0.077 4.491 4.570 -0.005 0.000 0.280 119 c C 1.578 175.659 174.090 -0.015 0.000 1.353 119 c CA 0.639 56.948 56.329 -0.033 0.000 1.766 119 c CB -1.551 40.934 42.510 -0.042 0.000 1.924 119 c HN 0.609 nan 8.230 nan 0.000 0.509 120 N N 0.263 118.980 118.700 0.029 0.000 2.370 120 N HA 0.020 4.757 4.740 -0.005 0.000 0.198 120 N C 0.435 176.013 175.510 0.113 0.000 1.156 120 N CA 0.347 53.427 53.050 0.050 0.000 0.839 120 N CB -0.346 38.173 38.487 0.053 0.000 0.989 120 N HN 0.534 nan 8.380 nan 0.000 0.468 121 K N 0.726 121.221 120.400 0.158 0.000 2.860 121 K HA 0.341 4.658 4.320 -0.005 0.000 0.204 121 K C -0.262 176.516 176.600 0.298 0.000 1.127 121 K CA -0.322 56.118 56.287 0.255 0.000 1.050 121 K CB 0.962 33.684 32.500 0.370 0.000 0.745 121 K HN 0.176 nan 8.250 nan 0.000 0.459 122 I N 1.684 122.353 120.570 0.166 0.000 2.428 122 I HA 0.159 4.326 4.170 -0.005 0.000 0.289 122 I C -0.287 175.904 176.117 0.123 0.000 1.019 122 I CA -0.943 60.426 61.300 0.114 0.000 1.351 122 I CB 0.943 38.810 38.000 -0.222 0.000 1.412 122 I HN -0.092 nan 8.210 nan 0.000 0.513 123 L N 8.274 129.626 121.223 0.214 0.000 2.353 123 L HA 0.469 4.807 4.340 -0.005 0.000 0.270 123 L C -0.547 176.472 176.870 0.248 0.000 1.003 123 L CA -0.103 54.829 54.840 0.154 0.000 0.862 123 L CB 0.623 42.789 42.059 0.177 0.000 1.221 123 L HN 0.424 nan 8.230 nan 0.000 0.430 124 L N 4.384 125.663 121.223 0.094 0.000 2.476 124 L HA 0.481 4.818 4.340 -0.005 0.000 0.255 124 L C -0.327 176.547 176.870 0.007 0.000 1.218 124 L CA -0.335 54.512 54.840 0.011 0.000 0.819 124 L CB 0.636 42.675 42.059 -0.032 0.000 1.119 124 L HN 0.681 nan 8.230 nan 0.000 0.485 125 W N -0.689 120.530 121.300 -0.135 0.000 3.059 125 W HA 0.531 5.188 4.660 -0.005 0.000 0.329 125 W C -1.687 174.706 176.519 -0.209 0.000 1.246 125 W CA -0.810 56.416 57.345 -0.198 0.000 1.190 125 W CB 1.379 30.803 29.460 -0.060 0.000 1.423 125 W HN 0.362 nan 8.180 nan 0.000 0.571 126 S N 1.311 117.123 115.700 0.186 0.000 2.672 126 S HA 0.514 4.981 4.470 -0.005 0.000 0.291 126 S C -0.013 174.762 174.600 0.291 0.000 1.145 126 S CA -0.426 57.885 58.200 0.184 0.000 1.013 126 S CB 0.731 63.964 63.200 0.055 0.000 1.017 126 S HN 0.604 nan 8.310 nan 0.000 0.487 127 R N 1.706 122.424 120.500 0.364 0.000 3.758 127 R HA -0.158 4.179 4.340 -0.005 0.000 0.299 127 R C -0.140 176.227 176.300 0.112 0.000 1.182 127 R CA 1.196 57.419 56.100 0.206 0.000 0.809 127 R CB -2.250 28.113 30.300 0.106 0.000 1.249 127 R HN 0.670 nan 8.270 nan 0.000 0.497 128 I N -1.026 119.601 120.570 0.096 0.000 2.831 128 I HA 0.127 4.294 4.170 -0.005 0.000 0.326 128 I C 1.168 177.000 176.117 -0.476 0.000 1.449 128 I CA -0.390 60.850 61.300 -0.101 0.000 0.809 128 I CB 0.160 38.160 38.000 -0.001 0.000 2.112 128 I HN 0.159 nan 8.210 nan 0.000 0.584 129 K N 0.782 120.706 120.400 -0.794 0.000 2.001 129 K HA -0.153 4.164 4.320 -0.005 0.000 0.208 129 K C 1.080 177.265 176.600 -0.691 0.000 1.048 129 K CA 2.079 57.526 56.287 -1.400 0.000 0.932 129 K CB 0.190 32.085 32.500 -1.010 0.000 0.715 129 K HN 0.428 nan 8.250 nan 0.000 0.437 130 D N 0.964 121.141 120.400 -0.371 0.000 2.097 130 D HA -0.164 4.473 4.640 -0.005 0.000 0.195 130 D C 2.046 178.297 176.300 -0.082 0.000 0.989 130 D CA 1.008 54.901 54.000 -0.179 0.000 0.827 130 D CB -0.227 40.500 40.800 -0.122 0.000 0.966 130 D HN 0.218 nan 8.370 nan 0.000 0.456 131 L N 0.640 121.803 121.223 -0.100 0.000 2.083 131 L HA -0.142 4.195 4.340 -0.005 0.000 0.209 131 L C 2.472 179.354 176.870 0.019 0.000 1.083 131 L CA 0.982 55.810 54.840 -0.020 0.000 0.752 131 L CB -0.318 41.730 42.059 -0.018 0.000 0.899 131 L HN -0.016 nan 8.230 nan 0.000 0.433 132 A N -0.647 122.124 122.820 -0.083 0.000 1.902 132 A HA -0.307 4.010 4.320 -0.005 0.000 0.217 132 A C 2.068 179.712 177.584 0.101 0.000 1.181 132 A CA 1.973 54.003 52.037 -0.011 0.000 0.623 132 A CB -0.804 18.066 19.000 -0.217 0.000 0.818 132 A HN 0.546 nan 8.150 nan 0.000 0.443 133 H N -0.538 118.491 119.070 -0.068 0.000 2.357 133 H HA -0.087 4.467 4.556 -0.004 0.000 0.301 133 H C 2.164 177.523 175.328 0.052 0.000 1.082 133 H CA 2.100 58.156 56.048 0.014 0.000 1.342 133 H CB -0.136 29.605 29.762 -0.035 0.000 1.389 133 H HN 0.567 nan 8.280 nan 0.000 0.511 134 Q N -0.809 119.048 119.800 0.095 0.000 2.096 134 Q HA -0.176 4.161 4.340 -0.005 0.000 0.204 134 Q C 2.073 178.084 176.000 0.018 0.000 0.982 134 Q CA 1.577 57.404 55.803 0.040 0.000 0.850 134 Q CB -0.265 28.515 28.738 0.070 0.000 0.901 134 Q HN 0.490 nan 8.270 nan 0.000 0.422 135 F N 1.398 121.325 119.950 -0.038 0.000 2.091 135 F HA -0.274 4.250 4.527 -0.005 0.000 0.299 135 F C 2.516 178.282 175.800 -0.057 0.000 1.103 135 F CA 1.994 59.979 58.000 -0.025 0.000 1.228 135 F CB -0.324 38.704 39.000 0.047 0.000 0.984 135 F HN 0.116 nan 8.300 nan 0.000 0.477 136 T N -2.577 112.002 114.554 0.042 0.000 3.023 136 T HA -0.127 4.220 4.350 -0.005 0.000 0.266 136 T C 1.688 176.251 174.700 -0.228 0.000 1.093 136 T CA 1.014 63.050 62.100 -0.107 0.000 1.129 136 T CB -0.327 68.529 68.868 -0.020 0.000 0.899 136 T HN 0.273 nan 8.240 nan 0.000 0.491 137 Q N 0.818 120.462 119.800 -0.259 0.000 2.224 137 Q HA 0.063 4.400 4.340 -0.005 0.000 0.203 137 Q C 2.028 177.916 176.000 -0.186 0.000 0.970 137 Q CA 1.054 56.717 55.803 -0.234 0.000 0.865 137 Q CB -0.395 28.203 28.738 -0.234 0.000 0.922 137 Q HN 0.535 nan 8.270 nan 0.000 0.445 138 V N -0.433 119.345 119.914 -0.226 0.000 2.403 138 V HA -0.029 4.088 4.120 -0.005 0.000 0.239 138 V C 0.996 176.919 176.094 -0.286 0.000 1.041 138 V CA 0.941 63.102 62.300 -0.232 0.000 1.051 138 V CB -0.298 31.379 31.823 -0.244 0.000 0.704 138 V HN 0.279 nan 8.190 nan 0.000 0.472 139 Q N 1.024 120.559 119.800 -0.443 0.000 2.534 139 Q HA 0.121 4.458 4.340 -0.005 0.000 0.223 139 Q C 1.007 176.818 176.000 -0.315 0.000 1.239 139 Q CA 0.027 55.577 55.803 -0.422 0.000 0.936 139 Q CB 0.155 28.472 28.738 -0.702 0.000 1.457 139 Q HN 0.348 nan 8.270 nan 0.000 0.547 140 R N 2.085 122.438 120.500 -0.244 0.000 2.339 140 R HA -0.089 4.248 4.340 -0.005 0.000 0.199 140 R C 0.591 176.690 176.300 -0.334 0.000 1.018 140 R CA 0.838 56.784 56.100 -0.256 0.000 1.036 140 R CB 0.249 30.465 30.300 -0.140 0.000 0.899 140 R HN 0.662 nan 8.270 nan 0.000 0.473 141 D N -0.029 120.223 120.400 -0.246 0.000 2.269 141 D HA -0.035 4.602 4.640 -0.005 0.000 0.208 141 D C 0.362 176.500 176.300 -0.271 0.000 0.963 141 D CA 0.872 54.780 54.000 -0.154 0.000 0.864 141 D CB 0.388 41.161 40.800 -0.045 0.000 0.936 141 D HN 0.013 nan 8.370 nan 0.000 0.505 142 M N -0.398 118.942 119.600 -0.433 0.000 2.664 142 M HA 0.396 4.873 4.480 -0.005 0.000 0.314 142 M C -1.305 174.641 176.300 -0.590 0.000 1.200 142 M CA -0.770 54.357 55.300 -0.287 0.000 0.916 142 M CB 2.308 34.954 32.600 0.077 0.000 1.717 142 M HN -0.241 nan 8.290 nan 0.000 0.470 143 F N -0.195 119.898 119.950 0.239 0.000 2.562 143 F HA 0.401 4.925 4.527 -0.005 0.000 0.319 143 F C 0.570 176.606 175.800 0.393 0.000 1.154 143 F CA -0.861 57.312 58.000 0.289 0.000 0.931 143 F CB 1.784 40.953 39.000 0.281 0.000 1.198 143 F HN 0.517 nan 8.300 nan 0.000 0.444 144 T N -0.537 114.332 114.554 0.525 0.000 2.810 144 T HA 0.276 4.623 4.350 -0.005 0.000 0.277 144 T C 1.012 175.948 174.700 0.393 0.000 0.973 144 T CA -0.661 61.779 62.100 0.565 0.000 0.949 144 T CB 0.991 70.206 68.868 0.579 0.000 1.075 144 T HN 0.583 nan 8.240 nan 0.000 0.537 145 L N 1.073 122.410 121.223 0.189 0.000 2.079 145 L HA 0.097 4.434 4.340 -0.005 0.000 0.210 145 L C 2.690 179.612 176.870 0.086 0.000 1.081 145 L CA 2.303 56.971 54.840 -0.287 0.000 0.752 145 L CB -1.397 40.548 42.059 -0.191 0.000 0.896 145 L HN 0.907 nan 8.230 nan 0.000 0.433 146 A N -1.346 121.669 122.820 0.324 0.000 2.178 146 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 146 A C 1.669 179.536 177.584 0.471 0.000 1.157 146 A CA 1.636 53.907 52.037 0.390 0.000 0.689 146 A CB -0.583 18.641 19.000 0.373 0.000 0.787 146 A HN 0.593 nan 8.150 nan 0.000 0.465 147 D N -0.289 120.375 120.400 0.441 0.000 2.349 147 D HA 0.034 4.672 4.640 -0.005 0.000 0.214 147 D C 0.878 177.431 176.300 0.423 0.000 1.063 147 D CA 0.878 55.190 54.000 0.519 0.000 0.847 147 D CB 0.066 41.211 40.800 0.574 0.000 0.933 147 D HN 0.563 nan 8.370 nan 0.000 0.513 148 T N -1.208 113.467 114.554 0.201 0.000 2.849 148 T HA 0.167 4.514 4.350 -0.005 0.000 0.284 148 T C 1.369 175.900 174.700 -0.281 0.000 1.004 148 T CA -0.766 61.318 62.100 -0.026 0.000 1.021 148 T CB 1.881 70.654 68.868 -0.159 0.000 1.013 148 T HN -0.175 nan 8.240 nan 0.000 0.527 149 L N 1.459 122.242 121.223 -0.734 0.000 1.989 149 L HA 0.010 4.348 4.340 -0.005 0.000 0.211 149 L C 2.328 178.990 176.870 -0.346 0.000 1.071 149 L CA 1.669 55.863 54.840 -1.077 0.000 0.749 149 L CB -1.164 40.432 42.059 -0.773 0.000 0.890 149 L HN 0.826 nan 8.230 nan 0.000 0.431 150 L N -0.785 120.324 121.223 -0.189 0.000 2.093 150 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 150 L C 2.534 179.470 176.870 0.110 0.000 1.085 150 L CA 1.175 56.000 54.840 -0.025 0.000 0.755 150 L CB -1.397 40.603 42.059 -0.099 0.000 0.904 150 L HN 0.491 nan 8.230 nan 0.000 0.435 151 G N -1.129 107.731 108.800 0.100 0.000 2.408 151 G HA2 -0.331 3.627 3.960 -0.005 0.000 0.217 151 G HA3 -0.331 3.627 3.960 -0.005 0.000 0.217 151 G C 1.504 176.646 174.900 0.403 0.000 1.150 151 G CA 0.533 45.833 45.100 0.334 0.000 0.776 151 G HN 0.330 nan 8.290 nan 0.000 0.542 152 Y N 0.993 121.391 120.300 0.163 0.000 2.242 152 Y HA 0.041 4.588 4.550 -0.004 0.000 0.291 152 Y C 2.575 178.569 175.900 0.156 0.000 1.137 152 Y CA 1.104 59.322 58.100 0.197 0.000 1.181 152 Y CB -0.069 38.536 38.460 0.241 0.000 0.989 152 Y HN 0.090 nan 8.280 nan 0.000 0.527 153 L N -0.660 120.712 121.223 0.248 0.000 2.017 153 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 153 L C 2.565 179.472 176.870 0.062 0.000 1.073 153 L CA 1.415 56.331 54.840 0.128 0.000 0.745 153 L CB -0.851 41.285 42.059 0.128 0.000 0.894 153 L HN 0.305 nan 8.230 nan 0.000 0.432 154 A N -1.313 121.579 122.820 0.121 0.000 2.178 154 A HA -0.068 4.249 4.320 -0.005 0.000 0.211 154 A C 0.607 178.491 177.584 0.499 0.000 1.157 154 A CA -0.139 51.982 52.037 0.139 0.000 0.780 154 A CB -0.454 18.312 19.000 -0.391 0.000 0.828 154 A HN 0.322 nan 8.150 nan 0.000 0.476 155 D N 1.047 121.720 120.400 0.455 0.000 2.581 155 D HA 0.117 4.754 4.640 -0.005 0.000 0.238 155 D C -0.114 176.341 176.300 0.258 0.000 1.145 155 D CA 1.061 55.299 54.000 0.397 0.000 0.866 155 D CB 0.096 41.005 40.800 0.181 0.000 1.151 155 D HN 0.245 nan 8.370 nan 0.000 0.500 156 D N 1.309 121.849 120.400 0.234 0.000 3.077 156 D HA -0.196 4.441 4.640 -0.005 0.000 0.217 156 D C -0.351 176.069 176.300 0.200 0.000 1.162 156 D CA 0.661 54.746 54.000 0.142 0.000 0.943 156 D CB -1.152 39.684 40.800 0.059 0.000 1.122 156 D HN 0.385 nan 8.370 nan 0.000 0.413 157 L N -0.167 121.265 121.223 0.348 0.000 2.375 157 L HA 0.527 4.864 4.340 -0.005 0.000 0.268 157 L C 0.856 177.945 176.870 0.365 0.000 1.058 157 L CA -0.299 54.786 54.840 0.408 0.000 0.803 157 L CB 1.674 44.091 42.059 0.596 0.000 1.212 157 L HN -0.207 nan 8.230 nan 0.000 0.451 158 T N 0.026 114.697 114.554 0.195 0.000 2.863 158 T HA 0.648 4.996 4.350 -0.005 0.000 0.285 158 T C -1.262 173.315 174.700 -0.206 0.000 1.009 158 T CA -0.478 61.559 62.100 -0.105 0.000 0.989 158 T CB 1.375 70.168 68.868 -0.125 0.000 1.004 158 T HN 0.642 nan 8.240 nan 0.000 0.455 159 W N 0.738 121.686 121.300 -0.587 0.000 3.248 159 W HA 0.683 5.341 4.660 -0.005 0.000 0.311 159 W C -1.243 174.877 176.519 -0.664 0.000 1.258 159 W CA -1.274 55.535 57.345 -0.893 0.000 1.191 159 W CB 0.203 28.684 29.460 -1.631 0.000 1.389 159 W HN 1.038 nan 8.180 nan 0.000 0.561 160 c N 0.934 119.342 118.600 -0.320 0.000 3.275 160 c HA 1.021 5.588 4.570 -0.005 0.000 0.340 160 c C 0.152 174.393 174.090 0.251 0.000 1.366 160 c CA -0.003 56.263 56.329 -0.104 0.000 1.227 160 c CB 1.394 43.782 42.510 -0.205 0.000 1.512 160 c HN 1.645 nan 8.230 nan 0.000 0.461 161 G N -0.100 108.912 108.800 0.353 0.000 3.176 161 G HA2 0.827 4.785 3.960 -0.005 0.000 0.272 161 G HA3 0.827 4.785 3.960 -0.005 0.000 0.272 161 G C -1.701 173.333 174.900 0.223 0.000 1.349 161 G CA -0.256 45.005 45.100 0.269 0.000 0.953 161 G HN 0.887 nan 8.290 nan 0.000 0.559 162 E N -0.973 119.364 120.200 0.228 0.000 2.356 162 E HA 0.331 4.679 4.350 -0.005 0.000 0.275 162 E C 0.006 176.811 176.600 0.342 0.000 0.904 162 E CA -0.946 55.631 56.400 0.295 0.000 0.757 162 E CB 2.115 31.978 29.700 0.271 0.000 1.232 162 E HN 0.182 nan 8.360 nan 0.000 0.442 163 F N 2.495 122.574 119.950 0.216 0.000 2.171 163 F HA -0.138 4.387 4.527 -0.003 0.000 0.300 163 F C 1.394 177.258 175.800 0.107 0.000 1.090 163 F CA 1.803 59.901 58.000 0.163 0.000 1.293 163 F CB 0.117 39.229 39.000 0.186 0.000 1.013 163 F HN 0.454 nan 8.300 nan 0.000 0.486 164 D N -1.108 119.426 120.400 0.223 0.000 2.336 164 D HA 0.050 4.688 4.640 -0.005 0.000 0.228 164 D C 0.486 176.824 176.300 0.063 0.000 1.120 164 D CA 0.317 54.352 54.000 0.058 0.000 0.839 164 D CB -0.253 40.572 40.800 0.043 0.000 0.932 164 D HN 0.161 nan 8.370 nan 0.000 0.509 165 T N -1.085 113.531 114.554 0.103 0.000 2.787 165 T HA 0.384 4.731 4.350 -0.005 0.000 0.297 165 T C -0.531 174.214 174.700 0.075 0.000 1.221 165 T CA -0.387 61.760 62.100 0.079 0.000 1.006 165 T CB 1.554 70.476 68.868 0.090 0.000 1.328 165 T HN -0.049 nan 8.240 nan 0.000 0.509 166 S N 0.988 116.719 115.700 0.052 0.000 2.624 166 S HA 0.390 4.857 4.470 -0.005 0.000 0.246 166 S C 0.013 174.632 174.600 0.032 0.000 1.072 166 S CA -0.676 57.542 58.200 0.030 0.000 1.045 166 S CB -0.525 62.684 63.200 0.016 0.000 0.851 166 S HN 0.727 nan 8.310 nan 0.000 0.480 167 K N 0.332 120.768 120.400 0.060 0.000 2.400 167 K HA 0.662 4.979 4.320 -0.005 0.000 0.246 167 K C -0.856 175.795 176.600 0.086 0.000 0.995 167 K CA -1.127 55.211 56.287 0.085 0.000 0.840 167 K CB 1.114 33.687 32.500 0.122 0.000 1.293 167 K HN 0.105 nan 8.250 nan 0.000 0.445 168 I N 1.632 122.256 120.570 0.089 0.000 2.634 168 I HA -0.010 4.157 4.170 -0.005 0.000 0.284 168 I C 0.153 176.207 176.117 -0.104 0.000 1.124 168 I CA -0.431 60.870 61.300 0.001 0.000 1.417 168 I CB 0.453 38.389 38.000 -0.106 0.000 1.396 168 I HN 0.597 nan 8.210 nan 0.000 0.571 169 N N 5.375 124.022 118.700 -0.088 0.000 2.437 169 N HA 0.124 4.861 4.740 -0.005 0.000 0.243 169 N C -0.238 175.187 175.510 -0.141 0.000 1.041 169 N CA 0.026 53.063 53.050 -0.021 0.000 0.940 169 N CB 0.391 38.937 38.487 0.098 0.000 1.133 169 N HN 0.383 nan 8.380 nan 0.000 0.506 170 Y N 1.454 121.820 120.300 0.110 0.000 2.466 170 Y HA 0.075 4.622 4.550 -0.005 0.000 0.272 170 Y C 1.912 177.858 175.900 0.077 0.000 1.169 170 Y CA -0.091 58.060 58.100 0.086 0.000 1.285 170 Y CB 0.551 39.062 38.460 0.085 0.000 1.078 170 Y HN 0.571 nan 8.280 nan 0.000 0.523 171 Q N 1.046 120.961 119.800 0.192 0.000 2.159 171 Q HA 0.070 4.407 4.340 -0.005 0.000 0.194 171 Q C 0.353 176.433 176.000 0.134 0.000 0.968 171 Q CA 1.017 56.910 55.803 0.149 0.000 0.837 171 Q CB 0.446 29.261 28.738 0.128 0.000 0.920 171 Q HN 0.203 nan 8.270 nan 0.000 0.485 172 S N -2.080 113.716 115.700 0.160 0.000 2.570 172 S HA 0.744 5.211 4.470 -0.005 0.000 0.270 172 S C -1.088 173.653 174.600 0.235 0.000 1.149 172 S CA -0.984 57.330 58.200 0.189 0.000 0.837 172 S CB 1.354 64.689 63.200 0.225 0.000 1.124 172 S HN 0.255 nan 8.310 nan 0.000 0.465 173 c N 1.502 120.172 118.600 0.116 0.000 2.898 173 c HA 0.732 5.299 4.570 -0.005 0.000 0.304 173 c C -2.783 171.155 174.090 -0.253 0.000 1.237 173 c CA -1.370 54.877 56.329 -0.137 0.000 1.529 173 c CB 1.688 44.064 42.510 -0.223 0.000 2.021 173 c HN 0.754 nan 8.230 nan 0.000 0.474 174 P HA 0.070 nan 4.420 nan 0.000 0.262 174 P C -0.767 176.411 177.300 -0.202 0.000 1.199 174 P CA 0.550 63.315 63.100 -0.558 0.000 0.763 174 P CB 0.223 31.398 31.700 -0.875 0.000 0.790 175 D N 2.524 122.899 120.400 -0.041 0.000 2.425 175 D HA -0.045 4.593 4.640 -0.005 0.000 0.247 175 D C 0.870 177.189 176.300 0.032 0.000 1.147 175 D CA -0.164 53.849 54.000 0.021 0.000 0.879 175 D CB 0.322 41.152 40.800 0.050 0.000 1.179 175 D HN 0.364 nan 8.370 nan 0.000 0.456 176 W N 5.155 126.394 121.300 -0.101 0.000 2.325 176 W HA -0.208 4.450 4.660 -0.005 0.000 0.299 176 W C 1.649 178.134 176.519 -0.057 0.000 1.215 176 W CA 1.350 58.642 57.345 -0.089 0.000 1.244 176 W CB 0.005 29.420 29.460 -0.076 0.000 1.140 176 W HN 0.478 nan 8.180 nan 0.000 0.523 177 R N -0.268 120.028 120.500 -0.341 0.000 2.074 177 R HA 0.022 4.359 4.340 -0.005 0.000 0.218 177 R C 2.427 178.559 176.300 -0.280 0.000 1.137 177 R CA 1.249 57.011 56.100 -0.562 0.000 0.998 177 R CB -0.181 29.874 30.300 -0.409 0.000 0.895 177 R HN 0.070 nan 8.270 nan 0.000 0.442 178 K N -0.100 120.225 120.400 -0.126 0.000 2.167 178 K HA -0.037 4.280 4.320 -0.005 0.000 0.203 178 K C 0.841 177.434 176.600 -0.011 0.000 1.052 178 K CA 1.027 57.283 56.287 -0.053 0.000 0.956 178 K CB 0.203 32.705 32.500 0.003 0.000 0.735 178 K HN 0.189 nan 8.250 nan 0.000 0.451 179 D N -0.255 120.144 120.400 -0.002 0.000 2.844 179 D HA 0.053 4.690 4.640 -0.005 0.000 0.271 179 D C 0.839 177.133 176.300 -0.009 0.000 1.386 179 D CA 0.718 54.763 54.000 0.074 0.000 1.053 179 D CB 0.285 41.161 40.800 0.126 0.000 1.107 179 D HN 0.266 nan 8.370 nan 0.000 0.395 180 c N -0.504 118.037 118.600 -0.099 0.000 3.284 180 c HA 0.544 5.111 4.570 -0.005 0.000 0.338 180 c C 1.446 175.487 174.090 -0.081 0.000 1.237 180 c CA -0.270 55.997 56.329 -0.103 0.000 1.276 180 c CB 1.086 43.530 42.510 -0.110 0.000 1.601 180 c HN 0.321 nan 8.230 nan 0.000 0.494 181 S N 0.531 116.212 115.700 -0.032 0.000 2.406 181 S HA -0.022 4.445 4.470 -0.005 0.000 0.224 181 S C 0.566 175.222 174.600 0.094 0.000 1.030 181 S CA 0.853 59.124 58.200 0.119 0.000 0.958 181 S CB -0.512 62.757 63.200 0.116 0.000 0.811 181 S HN 0.818 nan 8.310 nan 0.000 0.489 182 N N 3.958 122.669 118.700 0.018 0.000 3.243 182 N HA 0.197 4.934 4.740 -0.005 0.000 0.310 182 N C -0.663 174.817 175.510 -0.050 0.000 1.313 182 N CA 0.014 53.068 53.050 0.007 0.000 1.204 182 N CB -0.455 38.035 38.487 0.006 0.000 1.483 182 N HN 0.790 nan 8.380 nan 0.000 0.553 183 N N -1.626 117.033 118.700 -0.068 0.000 2.485 183 N HA 0.444 5.181 4.740 -0.005 0.000 0.280 183 N C -2.172 173.274 175.510 -0.107 0.000 1.205 183 N CA -1.572 51.376 53.050 -0.170 0.000 0.959 183 N CB 0.923 39.254 38.487 -0.261 0.000 1.206 183 N HN -0.235 nan 8.380 nan 0.000 0.545 184 P HA -0.103 nan 4.420 nan 0.000 0.217 184 P C 1.094 178.299 177.300 -0.158 0.000 1.150 184 P CA 0.710 63.796 63.100 -0.024 0.000 0.832 184 P CB 0.193 31.790 31.700 -0.172 0.000 0.787 185 V N -0.286 119.255 119.914 -0.622 0.000 2.283 185 V HA -0.200 3.917 4.120 -0.005 0.000 0.243 185 V C 2.341 178.388 176.094 -0.078 0.000 1.039 185 V CA 2.390 64.282 62.300 -0.680 0.000 1.016 185 V CB -1.480 29.896 31.823 -0.745 0.000 0.650 185 V HN 0.135 nan 8.190 nan 0.000 0.449 186 S N 0.214 115.885 115.700 -0.050 0.000 2.368 186 S HA -0.166 4.302 4.470 -0.005 0.000 0.225 186 S C 2.017 176.655 174.600 0.063 0.000 1.030 186 S CA 1.512 59.732 58.200 0.034 0.000 0.999 186 S CB -0.349 62.857 63.200 0.009 0.000 0.844 186 S HN 0.373 nan 8.310 nan 0.000 0.459 187 V N 1.548 121.501 119.914 0.065 0.000 2.407 187 V HA -0.156 3.961 4.120 -0.005 0.000 0.248 187 V C 1.863 177.922 176.094 -0.059 0.000 1.055 187 V CA 1.724 64.075 62.300 0.084 0.000 1.049 187 V CB -0.851 31.093 31.823 0.202 0.000 0.662 187 V HN 0.501 nan 8.190 nan 0.000 0.455 188 F N 0.097 119.830 119.950 -0.362 0.000 2.075 188 F HA -0.205 4.319 4.527 -0.005 0.000 0.297 188 F C 2.043 177.515 175.800 -0.546 0.000 1.113 188 F CA 1.807 59.305 58.000 -0.837 0.000 1.218 188 F CB -0.407 38.162 39.000 -0.718 0.000 0.984 188 F HN 0.151 nan 8.300 nan 0.000 0.472 189 W N 0.967 122.215 121.300 -0.087 0.000 2.402 189 W HA -0.071 4.586 4.660 -0.005 0.000 0.286 189 W C 2.622 179.002 176.519 -0.231 0.000 1.221 189 W CA 1.235 58.480 57.345 -0.166 0.000 1.257 189 W CB -0.418 29.037 29.460 -0.007 0.000 1.120 189 W HN -0.044 nan 8.180 nan 0.000 0.551 190 K N 0.005 120.412 120.400 0.011 0.000 2.026 190 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 190 K C 1.818 178.354 176.600 -0.106 0.000 1.048 190 K CA 2.022 58.289 56.287 -0.033 0.000 0.929 190 K CB -0.370 32.123 32.500 -0.011 0.000 0.713 190 K HN 0.001 nan 8.250 nan 0.000 0.439 191 T N 1.135 115.567 114.554 -0.203 0.000 2.674 191 T HA -0.134 4.213 4.350 -0.005 0.000 0.265 191 T C 1.906 176.442 174.700 -0.273 0.000 1.039 191 T CA 1.737 63.704 62.100 -0.221 0.000 1.150 191 T CB -0.402 68.312 68.868 -0.256 0.000 0.864 191 T HN 0.283 nan 8.240 nan 0.000 0.427 192 V N 0.471 120.094 119.914 -0.486 0.000 2.427 192 V HA -0.113 4.004 4.120 -0.005 0.000 0.248 192 V C 2.399 178.402 176.094 -0.151 0.000 1.051 192 V CA 1.835 63.883 62.300 -0.420 0.000 1.048 192 V CB -1.242 30.143 31.823 -0.729 0.000 0.666 192 V HN 0.326 nan 8.190 nan 0.000 0.456 193 S N 0.246 115.892 115.700 -0.089 0.000 2.356 193 S HA -0.188 4.279 4.470 -0.005 0.000 0.223 193 S C 2.091 176.719 174.600 0.047 0.000 1.032 193 S CA 2.037 60.253 58.200 0.028 0.000 1.005 193 S CB -0.546 62.666 63.200 0.019 0.000 0.867 193 S HN 0.703 nan 8.310 nan 0.000 0.449 194 R N 1.001 121.497 120.500 -0.006 0.000 2.083 194 R HA -0.083 4.255 4.340 -0.005 0.000 0.237 194 R C 2.317 178.623 176.300 0.010 0.000 1.137 194 R CA 1.159 57.258 56.100 -0.003 0.000 0.951 194 R CB -0.140 30.146 30.300 -0.023 0.000 0.851 194 R HN 0.180 nan 8.270 nan 0.000 0.434 195 R N -0.027 120.472 120.500 -0.002 0.000 2.091 195 R HA -0.159 4.178 4.340 -0.005 0.000 0.238 195 R C 2.121 178.475 176.300 0.090 0.000 1.136 195 R CA 1.197 57.306 56.100 0.015 0.000 0.959 195 R CB -1.092 29.194 30.300 -0.023 0.000 0.856 195 R HN 0.274 nan 8.270 nan 0.000 0.437 196 F N 1.340 121.254 119.950 -0.060 0.000 2.102 196 F HA -0.114 4.410 4.527 -0.004 0.000 0.298 196 F C 2.297 178.087 175.800 -0.016 0.000 1.105 196 F CA 1.137 59.119 58.000 -0.030 0.000 1.239 196 F CB -0.647 38.344 39.000 -0.015 0.000 0.991 196 F HN 0.053 nan 8.300 nan 0.000 0.474 197 A N -0.252 122.587 122.820 0.031 0.000 1.933 197 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 197 A C 2.142 179.678 177.584 -0.080 0.000 1.175 197 A CA 1.807 53.804 52.037 -0.067 0.000 0.628 197 A CB -0.827 18.163 19.000 -0.018 0.000 0.814 197 A HN 0.528 nan 8.150 nan 0.000 0.444 198 E N -0.437 119.738 120.200 -0.041 0.000 2.150 198 E HA -0.052 4.295 4.350 -0.005 0.000 0.193 198 E C 2.213 178.781 176.600 -0.054 0.000 0.985 198 E CA 0.753 57.129 56.400 -0.041 0.000 0.814 198 E CB -0.206 29.481 29.700 -0.021 0.000 0.752 198 E HN 0.639 nan 8.360 nan 0.000 0.466 199 A N 1.683 124.464 122.820 -0.064 0.000 1.929 199 A HA 0.150 4.467 4.320 -0.005 0.000 0.216 199 A C 1.473 178.988 177.584 -0.115 0.000 1.176 199 A CA 0.654 52.648 52.037 -0.072 0.000 0.628 199 A CB -0.340 18.634 19.000 -0.043 0.000 0.816 199 A HN 0.241 nan 8.150 nan 0.000 0.444 200 A N -0.460 122.247 122.820 -0.187 0.000 2.587 200 A HA 0.330 4.647 4.320 -0.005 0.000 0.233 200 A C 0.586 178.103 177.584 -0.112 0.000 1.049 200 A CA 0.572 52.493 52.037 -0.193 0.000 0.754 200 A CB -0.964 17.899 19.000 -0.228 0.000 0.977 200 A HN 1.571 nan 8.150 nan 0.000 0.509 201 c N 0.844 119.390 118.600 -0.089 0.000 3.171 201 c HA 0.874 5.442 4.570 -0.005 0.000 0.308 201 c C 0.207 174.266 174.090 -0.051 0.000 1.334 201 c CA 0.033 56.327 56.329 -0.059 0.000 1.473 201 c CB 1.006 43.492 42.510 -0.040 0.000 1.866 201 c HN 1.077 nan 8.230 nan 0.000 0.465 202 D N 0.337 120.711 120.400 -0.043 0.000 4.230 202 D HA -0.211 4.426 4.640 -0.005 0.000 0.138 202 D C -0.211 176.049 176.300 -0.067 0.000 0.772 202 D CA 1.963 55.941 54.000 -0.037 0.000 1.136 202 D CB -1.278 39.515 40.800 -0.012 0.000 0.547 202 D HN 0.902 nan 8.370 nan 0.000 0.537 203 V N 1.239 121.109 119.914 -0.074 0.000 2.350 203 V HA 0.486 4.603 4.120 -0.005 0.000 0.276 203 V C 0.145 176.090 176.094 -0.248 0.000 1.028 203 V CA -0.610 61.585 62.300 -0.175 0.000 0.860 203 V CB 1.502 33.226 31.823 -0.164 0.000 0.990 203 V HN 0.293 nan 8.190 nan 0.000 0.453 204 V N 5.261 124.994 119.914 -0.302 0.000 2.427 204 V HA 0.441 4.559 4.120 -0.005 0.000 0.286 204 V C -0.318 175.487 176.094 -0.481 0.000 1.034 204 V CA -0.679 61.462 62.300 -0.265 0.000 0.893 204 V CB 1.379 33.105 31.823 -0.163 0.000 0.982 204 V HN 0.903 nan 8.190 nan 0.000 0.452 205 H N 2.028 120.924 119.070 -0.289 0.000 2.499 205 H HA 0.753 5.307 4.556 -0.005 0.000 0.340 205 H C -0.507 174.565 175.328 -0.427 0.000 1.148 205 H CA -0.559 55.172 56.048 -0.529 0.000 1.215 205 H CB 1.974 31.168 29.762 -0.946 0.000 1.529 205 H HN 0.467 nan 8.280 nan 0.000 0.510 206 V N 3.770 123.464 119.914 -0.368 0.000 2.623 206 V HA 0.304 4.422 4.120 -0.005 0.000 0.304 206 V C -0.827 175.118 176.094 -0.249 0.000 1.054 206 V CA -0.785 61.332 62.300 -0.305 0.000 0.882 206 V CB 1.547 33.134 31.823 -0.393 0.000 1.002 206 V HN 0.798 nan 8.190 nan 0.000 0.424 207 M N 7.125 126.663 119.600 -0.104 0.000 2.188 207 M HA 0.613 5.090 4.480 -0.005 0.000 0.357 207 M C -1.645 174.673 176.300 0.030 0.000 1.204 207 M CA -0.218 55.108 55.300 0.042 0.000 1.095 207 M CB 0.858 33.521 32.600 0.106 0.000 1.604 207 M HN 0.629 nan 8.290 nan 0.000 0.464 208 L N 2.757 124.011 121.223 0.051 0.000 2.371 208 L HA 0.471 4.808 4.340 -0.005 0.000 0.262 208 L C -0.894 176.004 176.870 0.046 0.000 1.006 208 L CA -1.078 53.793 54.840 0.053 0.000 0.818 208 L CB 2.032 44.132 42.059 0.069 0.000 1.354 208 L HN 0.537 nan 8.230 nan 0.000 0.415 209 D N 0.847 121.272 120.400 0.042 0.000 2.380 209 D HA 0.216 4.854 4.640 -0.005 0.000 0.230 209 D C 1.039 177.330 176.300 -0.014 0.000 1.154 209 D CA -0.120 53.888 54.000 0.012 0.000 0.859 209 D CB 1.835 42.646 40.800 0.018 0.000 1.045 209 D HN 0.655 nan 8.370 nan 0.000 0.495 210 G N 2.168 110.928 108.800 -0.067 0.000 2.559 210 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.216 210 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.216 210 G C 1.321 176.150 174.900 -0.117 0.000 1.126 210 G CA 0.164 45.177 45.100 -0.145 0.000 0.778 210 G HN 0.468 nan 8.290 nan 0.000 0.543 211 S N -0.330 115.331 115.700 -0.065 0.000 2.528 211 S HA 0.172 4.639 4.470 -0.005 0.000 0.219 211 S C 1.272 175.862 174.600 -0.018 0.000 0.985 211 S CA -0.300 57.877 58.200 -0.037 0.000 0.914 211 S CB 0.179 63.367 63.200 -0.019 0.000 0.776 211 S HN 0.373 nan 8.310 nan 0.000 0.526 212 R N 1.459 121.953 120.500 -0.010 0.000 2.539 212 R HA 0.165 4.502 4.340 -0.005 0.000 0.275 212 R C 1.597 177.900 176.300 0.004 0.000 1.077 212 R CA 0.283 56.385 56.100 0.003 0.000 1.097 212 R CB 0.540 30.849 30.300 0.014 0.000 1.018 212 R HN 0.299 nan 8.270 nan 0.000 0.483 213 S N 1.602 117.306 115.700 0.007 0.000 2.400 213 S HA -0.170 4.298 4.470 -0.005 0.000 0.232 213 S C 0.763 175.371 174.600 0.014 0.000 1.025 213 S CA 1.053 59.258 58.200 0.008 0.000 0.993 213 S CB 0.086 63.291 63.200 0.008 0.000 0.808 213 S HN 0.518 nan 8.310 nan 0.000 0.478 214 K N 0.227 120.636 120.400 0.016 0.000 2.572 214 K HA 0.528 4.845 4.320 -0.005 0.000 0.244 214 K C 0.230 176.855 176.600 0.042 0.000 0.965 214 K CA -0.336 55.965 56.287 0.023 0.000 0.943 214 K CB 0.747 33.247 32.500 0.000 0.000 1.154 214 K HN 0.171 nan 8.250 nan 0.000 0.447 215 I N 2.839 123.453 120.570 0.074 0.000 2.286 215 I HA -0.067 4.101 4.170 -0.005 0.000 0.245 215 I C 0.546 176.778 176.117 0.192 0.000 1.104 215 I CA 0.773 62.134 61.300 0.102 0.000 1.397 215 I CB 0.076 38.132 38.000 0.093 0.000 1.072 215 I HN 0.416 nan 8.210 nan 0.000 0.417 216 F N 1.494 121.482 119.950 0.063 0.000 2.482 216 F HA 0.448 4.973 4.527 -0.004 0.000 0.331 216 F C -0.833 175.015 175.800 0.080 0.000 1.115 216 F CA -1.218 56.842 58.000 0.101 0.000 0.955 216 F CB 1.020 40.087 39.000 0.112 0.000 1.136 216 F HN -0.200 nan 8.300 nan 0.000 0.452 217 D N 5.852 125.799 120.400 -0.756 0.000 2.471 217 D HA 0.177 4.814 4.640 -0.005 0.000 0.245 217 D C 0.627 176.349 176.300 -0.963 0.000 1.116 217 D CA -0.456 53.163 54.000 -0.635 0.000 0.853 217 D CB 1.483 42.131 40.800 -0.252 0.000 1.123 217 D HN 0.762 nan 8.370 nan 0.000 0.540 218 K N 2.399 122.294 120.400 -0.842 0.000 2.211 218 K HA -0.142 4.175 4.320 -0.005 0.000 0.204 218 K C 0.064 176.539 176.600 -0.208 0.000 1.047 218 K CA 1.023 57.032 56.287 -0.464 0.000 0.935 218 K CB 0.222 32.652 32.500 -0.116 0.000 0.728 218 K HN 0.172 nan 8.250 nan 0.000 0.452 219 D N 1.676 121.967 120.400 -0.182 0.000 2.349 219 D HA -0.025 4.612 4.640 -0.005 0.000 0.215 219 D C 0.674 176.931 176.300 -0.071 0.000 1.016 219 D CA 0.426 54.374 54.000 -0.088 0.000 0.870 219 D CB 0.252 41.019 40.800 -0.054 0.000 0.917 219 D HN 0.389 nan 8.370 nan 0.000 0.524 220 S N -0.779 114.857 115.700 -0.106 0.000 2.596 220 S HA 0.052 4.520 4.470 -0.005 0.000 0.260 220 S C 1.539 176.123 174.600 -0.026 0.000 1.336 220 S CA -0.188 57.980 58.200 -0.052 0.000 0.993 220 S CB 1.231 64.418 63.200 -0.021 0.000 0.923 220 S HN -0.046 nan 8.310 nan 0.000 0.567 221 T N 0.846 115.385 114.554 -0.026 0.000 2.746 221 T HA -0.077 4.270 4.350 -0.005 0.000 0.267 221 T C 1.230 175.941 174.700 0.018 0.000 1.039 221 T CA 1.748 63.831 62.100 -0.028 0.000 1.142 221 T CB -0.643 68.180 68.868 -0.074 0.000 0.866 221 T HN 0.617 nan 8.240 nan 0.000 0.444 222 F N 1.989 121.893 119.950 -0.077 0.000 2.102 222 F HA 0.061 4.585 4.527 -0.005 0.000 0.298 222 F C 2.337 178.184 175.800 0.078 0.000 1.105 222 F CA 1.422 59.406 58.000 -0.028 0.000 1.239 222 F CB -0.859 38.133 39.000 -0.014 0.000 0.991 222 F HN 0.142 nan 8.300 nan 0.000 0.474 223 G N -0.826 107.901 108.800 -0.122 0.000 2.430 223 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.216 223 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.216 223 G C 1.567 176.476 174.900 0.014 0.000 1.146 223 G CA 0.905 45.938 45.100 -0.110 0.000 0.793 223 G HN 0.544 nan 8.290 nan 0.000 0.537 224 S N 0.039 115.758 115.700 0.032 0.000 2.297 224 S HA 0.016 4.484 4.470 -0.005 0.000 0.200 224 S C 2.246 176.938 174.600 0.154 0.000 1.011 224 S CA 1.075 59.341 58.200 0.110 0.000 0.938 224 S CB -0.744 62.450 63.200 -0.010 0.000 0.924 224 S HN 0.261 nan 8.310 nan 0.000 0.504 225 V N 2.371 122.303 119.914 0.030 0.000 2.295 225 V HA -0.176 3.942 4.120 -0.005 0.000 0.246 225 V C 2.346 178.443 176.094 0.006 0.000 1.049 225 V CA 2.573 64.883 62.300 0.016 0.000 1.024 225 V CB -0.905 30.915 31.823 -0.005 0.000 0.648 225 V HN 0.642 nan 8.190 nan 0.000 0.447 226 E N -0.500 119.670 120.200 -0.049 0.000 2.051 226 E HA -0.101 4.247 4.350 -0.005 0.000 0.189 226 E C 2.259 178.754 176.600 -0.174 0.000 0.979 226 E CA 1.321 57.678 56.400 -0.072 0.000 0.803 226 E CB -0.180 29.526 29.700 0.011 0.000 0.761 226 E HN 0.511 nan 8.360 nan 0.000 0.451 227 V N 1.118 120.799 119.914 -0.388 0.000 2.332 227 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 227 V C 1.430 177.294 176.094 -0.382 0.000 1.055 227 V CA 2.045 64.050 62.300 -0.492 0.000 1.038 227 V CB -0.561 30.832 31.823 -0.717 0.000 0.651 227 V HN 0.322 nan 8.190 nan 0.000 0.450 228 H N -0.413 118.569 119.070 -0.147 0.000 2.553 228 H HA 0.125 4.678 4.556 -0.004 0.000 0.269 228 H C 1.277 176.560 175.328 -0.076 0.000 1.011 228 H CA 0.512 56.503 56.048 -0.096 0.000 1.150 228 H CB -0.046 29.669 29.762 -0.079 0.000 1.339 228 H HN 0.357 nan 8.280 nan 0.000 0.604 229 N N 0.221 118.916 118.700 -0.007 0.000 2.194 229 N HA 0.090 4.828 4.740 -0.005 0.000 0.231 229 N C -0.647 174.836 175.510 -0.044 0.000 1.247 229 N CA 0.010 53.051 53.050 -0.016 0.000 0.884 229 N CB 1.188 39.671 38.487 -0.007 0.000 1.146 229 N HN 0.231 nan 8.380 nan 0.000 0.516 230 L N 2.048 123.228 121.223 -0.071 0.000 2.418 230 L HA 0.128 4.465 4.340 -0.005 0.000 0.274 230 L C 0.611 177.445 176.870 -0.060 0.000 1.135 230 L CA 0.062 54.857 54.840 -0.075 0.000 0.870 230 L CB 0.546 42.551 42.059 -0.091 0.000 1.154 230 L HN -0.155 nan 8.230 nan 0.000 0.462 231 Q N 5.614 125.382 119.800 -0.052 0.000 2.337 231 Q HA 0.169 4.507 4.340 -0.005 0.000 0.255 231 Q C -1.600 174.376 176.000 -0.041 0.000 0.997 231 Q CA -1.816 53.962 55.803 -0.041 0.000 0.925 231 Q CB 1.455 30.172 28.738 -0.036 0.000 1.212 231 Q HN 0.392 nan 8.270 nan 0.000 0.436 232 P HA -0.184 nan 4.420 nan 0.000 0.219 232 P C 0.568 177.851 177.300 -0.028 0.000 1.146 232 P CA 1.189 64.269 63.100 -0.033 0.000 0.808 232 P CB 0.471 32.154 31.700 -0.028 0.000 0.779 233 E N 0.407 120.592 120.200 -0.025 0.000 2.085 233 E HA -0.191 4.156 4.350 -0.005 0.000 0.194 233 E C 1.739 178.325 176.600 -0.023 0.000 0.994 233 E CA 1.609 57.996 56.400 -0.021 0.000 0.801 233 E CB -0.453 29.235 29.700 -0.019 0.000 0.743 233 E HN 0.502 nan 8.360 nan 0.000 0.453 234 K N -1.192 119.191 120.400 -0.028 0.000 2.440 234 K HA 0.250 4.567 4.320 -0.005 0.000 0.207 234 K C -0.304 176.274 176.600 -0.038 0.000 1.112 234 K CA -0.076 56.194 56.287 -0.030 0.000 1.036 234 K CB 1.008 33.491 32.500 -0.029 0.000 0.935 234 K HN -0.158 nan 8.250 nan 0.000 0.564 235 V N 2.938 122.825 119.914 -0.045 0.000 2.350 235 V HA 0.120 4.237 4.120 -0.005 0.000 0.276 235 V C 0.393 176.458 176.094 -0.048 0.000 1.028 235 V CA -0.355 61.912 62.300 -0.055 0.000 0.860 235 V CB 1.285 33.069 31.823 -0.065 0.000 0.990 235 V HN 0.206 nan 8.190 nan 0.000 0.453 236 Q N 2.293 122.064 119.800 -0.049 0.000 2.123 236 Q HA 0.119 4.456 4.340 -0.005 0.000 0.196 236 Q C 0.478 176.449 176.000 -0.049 0.000 0.958 236 Q CA 0.993 56.772 55.803 -0.041 0.000 0.841 236 Q CB 0.369 29.086 28.738 -0.035 0.000 0.915 236 Q HN 0.832 nan 8.270 nan 0.000 0.455 237 T N -0.179 114.330 114.554 -0.075 0.000 2.993 237 T HA 0.490 4.837 4.350 -0.005 0.000 0.312 237 T C -1.687 172.928 174.700 -0.142 0.000 1.115 237 T CA -0.687 61.356 62.100 -0.095 0.000 1.027 237 T CB 1.622 70.423 68.868 -0.112 0.000 1.116 237 T HN -0.026 nan 8.240 nan 0.000 0.464 238 L N 2.757 123.914 121.223 -0.110 0.000 2.280 238 L HA 0.595 4.932 4.340 -0.005 0.000 0.287 238 L C -0.104 176.611 176.870 -0.259 0.000 1.023 238 L CA -0.269 54.488 54.840 -0.138 0.000 0.819 238 L CB 1.019 43.090 42.059 0.020 0.000 1.212 238 L HN 0.710 nan 8.230 nan 0.000 0.420 239 E N 4.355 124.313 120.200 -0.404 0.000 2.113 239 E HA 0.645 4.992 4.350 -0.005 0.000 0.273 239 E C -1.097 175.258 176.600 -0.408 0.000 0.924 239 E CA -0.761 55.376 56.400 -0.439 0.000 0.764 239 E CB 1.263 30.717 29.700 -0.409 0.000 1.104 239 E HN 0.805 nan 8.360 nan 0.000 0.406 240 A N 4.871 127.492 122.820 -0.331 0.000 2.301 240 A HA 0.358 4.675 4.320 -0.005 0.000 0.298 240 A C -1.282 176.344 177.584 0.070 0.000 1.185 240 A CA -0.542 51.413 52.037 -0.137 0.000 0.830 240 A CB 0.369 19.384 19.000 0.023 0.000 1.112 240 A HN 0.616 nan 8.150 nan 0.000 0.508 241 W N 3.017 124.282 121.300 -0.060 0.000 2.299 241 W HA 0.457 5.114 4.660 -0.005 0.000 0.319 241 W C -0.828 175.657 176.519 -0.057 0.000 1.008 241 W CA -1.120 56.183 57.345 -0.070 0.000 1.384 241 W CB 1.106 30.490 29.460 -0.126 0.000 1.220 241 W HN 0.355 nan 8.180 nan 0.000 0.402 242 V N 6.541 126.553 119.914 0.164 0.000 2.353 242 V HA 0.179 4.296 4.120 -0.005 0.000 0.264 242 V C 0.461 176.578 176.094 0.039 0.000 1.049 242 V CA -0.617 61.725 62.300 0.071 0.000 0.896 242 V CB 0.362 32.207 31.823 0.036 0.000 1.025 242 V HN 0.112 nan 8.190 nan 0.000 0.475 243 I N 5.080 125.653 120.570 0.006 0.000 2.352 243 I HA 0.288 4.455 4.170 -0.005 0.000 0.290 243 I C 0.892 176.969 176.117 -0.066 0.000 1.036 243 I CA -0.046 61.244 61.300 -0.017 0.000 1.336 243 I CB -0.143 37.854 38.000 -0.006 0.000 1.407 243 I HN 0.590 nan 8.210 nan 0.000 0.497 244 H N 3.905 122.802 119.070 -0.289 0.000 2.597 244 H HA 0.144 4.697 4.556 -0.004 0.000 0.370 244 H C 1.135 176.399 175.328 -0.107 0.000 1.281 244 H CA 0.080 55.974 56.048 -0.257 0.000 1.422 244 H CB 1.229 30.668 29.762 -0.538 0.000 1.524 244 H HN 0.757 nan 8.280 nan 0.000 0.607 245 G N 0.741 109.579 108.800 0.063 0.000 2.394 245 G HA2 0.057 4.015 3.960 -0.005 0.000 0.215 245 G HA3 0.057 4.015 3.960 -0.005 0.000 0.215 245 G C 0.633 175.589 174.900 0.093 0.000 1.165 245 G CA 0.796 45.931 45.100 0.058 0.000 0.784 245 G HN 0.731 nan 8.290 nan 0.000 0.535 250 S N -1.126 114.644 115.700 0.118 0.000 2.558 250 S HA 0.457 4.924 4.470 -0.005 0.000 0.238 250 S C -0.365 174.313 174.600 0.129 0.000 1.183 250 S CA -0.869 57.389 58.200 0.097 0.000 1.185 250 S CB -0.241 62.987 63.200 0.046 0.000 1.003 250 S HN 0.519 nan 8.310 nan 0.000 0.478 251 R N 1.122 121.746 120.500 0.206 0.000 2.460 251 R HA 0.411 4.748 4.340 -0.005 0.000 0.303 251 R C -1.245 175.204 176.300 0.249 0.000 0.968 251 R CA -0.633 55.583 56.100 0.193 0.000 0.889 251 R CB 0.938 31.339 30.300 0.168 0.000 1.123 251 R HN 0.211 nan 8.270 nan 0.000 0.455 252 D N 4.175 124.671 120.400 0.159 0.000 2.494 252 D HA 0.075 4.712 4.640 -0.005 0.000 0.217 252 D C 0.748 177.117 176.300 0.116 0.000 1.153 252 D CA -0.113 53.977 54.000 0.149 0.000 0.954 252 D CB 0.571 41.433 40.800 0.104 0.000 1.034 252 D HN 0.484 nan 8.370 nan 0.000 0.518 253 L N 1.788 123.077 121.223 0.111 0.000 2.465 253 L HA -0.078 4.260 4.340 -0.005 0.000 0.224 253 L C 2.065 178.967 176.870 0.054 0.000 1.145 253 L CA 0.156 55.003 54.840 0.012 0.000 0.834 253 L CB -0.087 41.867 42.059 -0.175 0.000 0.944 253 L HN 0.475 nan 8.230 nan 0.000 0.451 254 c N -0.226 118.431 118.600 0.095 0.000 2.437 254 c HA -0.083 4.484 4.570 -0.005 0.000 0.283 254 c C 2.334 176.490 174.090 0.110 0.000 1.424 254 c CA 0.273 56.672 56.329 0.116 0.000 1.782 254 c CB -0.685 41.895 42.510 0.116 0.000 1.833 254 c HN 0.542 nan 8.230 nan 0.000 0.532 255 Q N 0.544 120.394 119.800 0.084 0.000 2.360 255 Q HA 0.117 4.455 4.340 -0.005 0.000 0.202 255 Q C 0.428 176.461 176.000 0.055 0.000 0.915 255 Q CA 0.183 56.027 55.803 0.068 0.000 0.943 255 Q CB -0.424 28.349 28.738 0.060 0.000 1.064 255 Q HN 0.706 nan 8.270 nan 0.000 0.511 256 D N 1.828 122.261 120.400 0.055 0.000 2.472 256 D HA -0.047 4.590 4.640 -0.005 0.000 0.237 256 D C -1.612 174.718 176.300 0.050 0.000 1.141 256 D CA -1.385 52.643 54.000 0.046 0.000 0.875 256 D CB 1.663 42.489 40.800 0.043 0.000 1.192 256 D HN -0.096 nan 8.370 nan 0.000 0.450 257 P HA -0.153 nan 4.420 nan 0.000 0.216 257 P C 1.381 178.718 177.300 0.063 0.000 1.150 257 P CA 1.898 65.024 63.100 0.044 0.000 0.843 257 P CB -0.080 31.643 31.700 0.038 0.000 0.787 258 T N -3.609 111.002 114.554 0.095 0.000 2.962 258 T HA -0.076 4.271 4.350 -0.005 0.000 0.270 258 T C 1.704 176.504 174.700 0.168 0.000 1.088 258 T CA 0.849 63.056 62.100 0.179 0.000 1.127 258 T CB -0.820 68.176 68.868 0.213 0.000 0.883 258 T HN -0.099 nan 8.240 nan 0.000 0.493 259 I N 0.920 121.539 120.570 0.082 0.000 2.480 259 I HA 0.062 4.230 4.170 -0.005 0.000 0.251 259 I C 2.383 178.427 176.117 -0.121 0.000 1.124 259 I CA 0.798 62.105 61.300 0.012 0.000 1.444 259 I CB -0.728 37.339 38.000 0.112 0.000 1.098 259 I HN 0.204 nan 8.210 nan 0.000 0.428 260 K N 0.925 121.292 120.400 -0.055 0.000 2.103 260 K HA -0.201 4.116 4.320 -0.005 0.000 0.207 260 K C 1.856 178.360 176.600 -0.160 0.000 1.048 260 K CA 1.072 57.301 56.287 -0.096 0.000 0.930 260 K CB -0.367 32.116 32.500 -0.028 0.000 0.716 260 K HN 0.450 nan 8.250 nan 0.000 0.444 261 E N 0.731 120.873 120.200 -0.096 0.000 2.047 261 E HA -0.164 4.183 4.350 -0.005 0.000 0.191 261 E C 1.990 178.450 176.600 -0.233 0.000 0.987 261 E CA 0.621 56.982 56.400 -0.064 0.000 0.799 261 E CB -0.022 29.743 29.700 0.107 0.000 0.752 261 E HN 0.075 nan 8.360 nan 0.000 0.449 262 L N 1.950 122.878 121.223 -0.492 0.000 2.042 262 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 262 L C 2.217 178.548 176.870 -0.899 0.000 1.076 262 L CA 2.237 56.507 54.840 -0.951 0.000 0.749 262 L CB -0.657 40.666 42.059 -1.226 0.000 0.893 262 L HN 0.212 nan 8.230 nan 0.000 0.432 263 E N -0.744 118.818 120.200 -1.062 0.000 2.058 263 E HA -0.248 4.099 4.350 -0.005 0.000 0.194 263 E C 2.159 178.464 176.600 -0.492 0.000 0.997 263 E CA 1.669 57.392 56.400 -1.127 0.000 0.801 263 E CB -0.149 29.105 29.700 -0.744 0.000 0.746 263 E HN 0.771 nan 8.360 nan 0.000 0.450 264 S N 0.664 116.169 115.700 -0.325 0.000 2.348 264 S HA -0.189 4.278 4.470 -0.005 0.000 0.221 264 S C 2.134 176.628 174.600 -0.176 0.000 1.033 264 S CA 1.210 59.300 58.200 -0.183 0.000 1.010 264 S CB -0.777 62.353 63.200 -0.117 0.000 0.891 264 S HN 0.341 nan 8.310 nan 0.000 0.442 265 I N 1.555 122.003 120.570 -0.204 0.000 2.113 265 I HA -0.213 3.955 4.170 -0.005 0.000 0.242 265 I C 2.485 178.474 176.117 -0.214 0.000 1.064 265 I CA 1.529 62.717 61.300 -0.186 0.000 1.320 265 I CB -0.437 37.432 38.000 -0.219 0.000 1.028 265 I HN 0.306 nan 8.210 nan 0.000 0.406 266 I N 0.022 120.430 120.570 -0.271 0.000 2.226 266 I HA -0.282 3.886 4.170 -0.005 0.000 0.245 266 I C 2.810 178.860 176.117 -0.113 0.000 1.100 266 I CA 1.688 62.875 61.300 -0.189 0.000 1.374 266 I CB -1.266 36.645 38.000 -0.147 0.000 1.057 266 I HN 0.286 nan 8.210 nan 0.000 0.413 267 S N 0.956 116.588 115.700 -0.113 0.000 2.368 267 S HA -0.180 4.287 4.470 -0.005 0.000 0.225 267 S C 1.808 176.375 174.600 -0.055 0.000 1.030 267 S CA 1.211 59.375 58.200 -0.061 0.000 0.999 267 S CB -0.129 63.035 63.200 -0.059 0.000 0.844 267 S HN 0.407 nan 8.310 nan 0.000 0.459 268 K N 0.277 120.636 120.400 -0.069 0.000 2.555 268 K HA 0.118 4.435 4.320 -0.005 0.000 0.193 268 K C 1.594 178.169 176.600 -0.043 0.000 1.032 268 K CA 0.305 56.564 56.287 -0.047 0.000 1.004 268 K CB -0.012 32.463 32.500 -0.042 0.000 0.804 268 K HN 0.362 nan 8.250 nan 0.000 0.496 269 R N 0.721 121.187 120.500 -0.058 0.000 2.359 269 R HA 0.054 4.391 4.340 -0.005 0.000 0.231 269 R C 0.011 176.288 176.300 -0.039 0.000 0.913 269 R CA -0.134 55.935 56.100 -0.051 0.000 1.075 269 R CB 0.001 30.255 30.300 -0.077 0.000 1.087 269 R HN 0.106 nan 8.270 nan 0.000 0.515 270 N N 1.032 119.712 118.700 -0.034 0.000 2.758 270 N HA -0.177 4.560 4.740 -0.005 0.000 0.248 270 N C -1.195 174.301 175.510 -0.025 0.000 1.076 270 N CA 0.769 53.804 53.050 -0.025 0.000 0.696 270 N CB -1.027 37.448 38.487 -0.020 0.000 0.979 270 N HN 0.271 nan 8.380 nan 0.000 0.550 271 I N 0.622 121.176 120.570 -0.026 0.000 2.608 271 I HA 0.218 4.385 4.170 -0.005 0.000 0.295 271 I C 0.538 176.656 176.117 0.003 0.000 1.049 271 I CA -0.823 60.464 61.300 -0.021 0.000 1.063 271 I CB 1.899 39.878 38.000 -0.034 0.000 1.248 271 I HN -0.051 nan 8.210 nan 0.000 0.424 272 Q N 3.759 123.562 119.800 0.005 0.000 2.340 272 Q HA 0.314 4.651 4.340 -0.005 0.000 0.249 272 Q C -1.240 174.805 176.000 0.076 0.000 0.957 272 Q CA -0.011 55.810 55.803 0.029 0.000 0.882 272 Q CB 1.800 30.538 28.738 -0.000 0.000 1.235 272 Q HN 0.397 nan 8.270 nan 0.000 0.439 273 F N 1.383 121.295 119.950 -0.064 0.000 2.507 273 F HA 0.395 4.919 4.527 -0.005 0.000 0.325 273 F C -0.693 175.079 175.800 -0.047 0.000 1.116 273 F CA -0.443 57.515 58.000 -0.071 0.000 0.930 273 F CB 1.542 40.494 39.000 -0.080 0.000 1.146 273 F HN 0.512 nan 8.300 nan 0.000 0.447 274 S N 5.090 120.308 115.700 -0.802 0.000 2.549 274 S HA 0.761 5.228 4.470 -0.005 0.000 0.280 274 S C -1.352 172.723 174.600 -0.874 0.000 1.109 274 S CA -0.802 57.029 58.200 -0.616 0.000 0.905 274 S CB 1.284 64.322 63.200 -0.270 0.000 1.081 274 S HN 0.993 nan 8.310 nan 0.000 0.477 275 c N 1.893 120.212 118.600 -0.468 0.000 2.797 275 c HA 0.830 5.397 4.570 -0.005 0.000 0.306 275 c C -1.437 172.637 174.090 -0.026 0.000 1.207 275 c CA -0.320 55.860 56.329 -0.248 0.000 1.507 275 c CB 0.913 43.366 42.510 -0.095 0.000 2.028 275 c HN 1.074 nan 8.230 nan 0.000 0.475 276 K N 3.650 124.096 120.400 0.078 0.000 2.468 276 K HA 0.402 4.719 4.320 -0.005 0.000 0.252 276 K C -1.066 175.591 176.600 0.096 0.000 0.932 276 K CA -0.507 55.839 56.287 0.097 0.000 0.794 276 K CB 1.514 34.090 32.500 0.127 0.000 1.241 276 K HN 0.653 nan 8.250 nan 0.000 0.428 277 N N 3.512 122.260 118.700 0.081 0.000 2.406 277 N HA 0.209 4.946 4.740 -0.005 0.000 0.251 277 N C -0.710 174.761 175.510 -0.066 0.000 1.069 277 N CA 0.038 53.136 53.050 0.081 0.000 0.947 277 N CB 0.675 39.233 38.487 0.119 0.000 1.111 277 N HN 0.344 nan 8.380 nan 0.000 0.497 278 I N 3.176 123.668 120.570 -0.129 0.000 2.474 278 I HA 0.315 4.482 4.170 -0.005 0.000 0.294 278 I C -0.443 175.481 176.117 -0.322 0.000 1.005 278 I CA -0.672 60.524 61.300 -0.174 0.000 1.113 278 I CB 0.856 38.731 38.000 -0.208 0.000 1.289 278 I HN 0.285 nan 8.210 nan 0.000 0.436 279 Y N 4.744 124.984 120.300 -0.100 0.000 2.335 279 Y HA 0.490 5.037 4.550 -0.004 0.000 0.338 279 Y C 0.778 176.653 175.900 -0.042 0.000 0.977 279 Y CA -0.833 57.227 58.100 -0.066 0.000 1.114 279 Y CB 1.409 39.803 38.460 -0.109 0.000 1.182 279 Y HN 0.518 nan 8.280 nan 0.000 0.463 280 R N 0.000 120.562 120.500 0.104 0.000 2.786 280 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 280 R CA 0.000 56.142 56.100 0.070 0.000 0.921 280 R CB 0.000 30.331 30.300 0.052 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535