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 2z0u_1_B DATA FIRST_RESID 21 DATA SEQUENCE GATRIQIALK YDEKNKQFAI LIIQLSNLSA LLQQQDQKVN IRVAVLPcSE DATA SEQUENCE STTcLFRTRP LDASDTLVFN EVFWVSXSYP ALHQKTLRVD VcTTDRSHLE DATA SEQUENCE EcLGGAQISL AEVCRSGERS TRWYNLLS 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 21 G C 0.000 174.895 174.900 -0.007 0.000 0.946 21 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 22 A N 0.149 122.965 122.820 -0.005 0.000 2.311 22 A HA 0.841 5.162 4.320 0.001 0.000 0.334 22 A C 0.304 177.902 177.584 0.024 0.000 1.139 22 A CA -0.289 51.757 52.037 0.015 0.000 0.830 22 A CB 0.870 19.885 19.000 0.025 0.000 1.234 22 A HN 0.217 nan 8.150 nan 0.000 0.483 23 T N 1.924 116.507 114.554 0.048 0.000 2.901 23 T HA 0.405 4.756 4.350 0.001 0.000 0.301 23 T C 0.191 174.959 174.700 0.114 0.000 1.012 23 T CA 0.347 62.492 62.100 0.074 0.000 1.135 23 T CB 0.052 68.969 68.868 0.082 0.000 0.936 23 T HN 0.594 nan 8.240 nan 0.000 0.539 24 R N 1.885 122.482 120.500 0.162 0.000 2.854 24 R HA 0.751 5.092 4.340 0.001 0.000 0.271 24 R C -0.939 175.630 176.300 0.449 0.000 0.994 24 R CA -0.921 55.352 56.100 0.288 0.000 0.945 24 R CB 2.258 32.705 30.300 0.245 0.000 1.194 24 R HN 0.542 nan 8.270 nan 0.000 0.476 25 I N 0.886 121.740 120.570 0.474 0.000 2.533 25 I HA 0.204 4.375 4.170 0.001 0.000 0.290 25 I C -1.101 175.091 176.117 0.124 0.000 1.056 25 I CA -0.607 60.876 61.300 0.305 0.000 1.057 25 I CB 2.194 40.293 38.000 0.166 0.000 1.240 25 I HN 0.550 nan 8.210 nan 0.000 0.423 26 Q N 7.601 127.171 119.800 -0.384 0.000 2.303 26 Q HA 0.594 4.934 4.340 0.001 0.000 0.257 26 Q C -1.646 174.167 176.000 -0.310 0.000 0.941 26 Q CA -0.512 54.825 55.803 -0.776 0.000 0.931 26 Q CB 1.271 29.041 28.738 -1.612 0.000 1.215 26 Q HN 0.612 nan 8.270 nan 0.000 0.437 27 I N 2.498 123.002 120.570 -0.110 0.000 2.545 27 I HA 0.587 4.758 4.170 0.001 0.000 0.292 27 I C -0.767 175.326 176.117 -0.041 0.000 1.040 27 I CA -0.999 60.268 61.300 -0.056 0.000 1.068 27 I CB 2.150 40.142 38.000 -0.014 0.000 1.251 27 I HN 0.632 nan 8.210 nan 0.000 0.424 28 A N 7.385 130.139 122.820 -0.109 0.000 2.304 28 A HA 0.890 5.211 4.320 0.001 0.000 0.323 28 A C -0.901 176.612 177.584 -0.118 0.000 1.195 28 A CA -0.439 51.540 52.037 -0.096 0.000 0.826 28 A CB 0.825 19.748 19.000 -0.129 0.000 1.184 28 A HN 0.669 nan 8.150 nan 0.000 0.496 29 L N 1.822 123.019 121.223 -0.043 0.000 2.362 29 L HA 0.737 5.077 4.340 0.001 0.000 0.271 29 L C -0.141 176.752 176.870 0.038 0.000 1.002 29 L CA -0.671 54.149 54.840 -0.034 0.000 0.818 29 L CB 2.192 44.336 42.059 0.141 0.000 1.298 29 L HN 0.836 nan 8.230 nan 0.000 0.420 30 K N 1.973 122.392 120.400 0.031 0.000 2.557 30 K HA 0.366 4.686 4.320 0.001 0.000 0.257 30 K C -2.264 174.515 176.600 0.300 0.000 0.933 30 K CA -0.683 55.687 56.287 0.137 0.000 0.820 30 K CB 2.507 35.023 32.500 0.027 0.000 1.330 30 K HN 0.468 nan 8.250 nan 0.000 0.432 31 Y N 2.722 123.175 120.300 0.255 0.000 2.341 31 Y HA 0.332 4.882 4.550 0.001 0.000 0.338 31 Y C -1.151 174.871 175.900 0.204 0.000 0.965 31 Y CA -0.836 57.451 58.100 0.312 0.000 1.108 31 Y CB 1.575 40.244 38.460 0.349 0.000 1.180 31 Y HN 0.644 nan 8.280 nan 0.000 0.458 32 D N 5.262 125.343 120.400 -0.532 0.000 2.473 32 D HA 0.090 4.730 4.640 0.001 0.000 0.226 32 D C 0.751 176.672 176.300 -0.631 0.000 1.089 32 D CA -0.039 53.732 54.000 -0.382 0.000 0.883 32 D CB 0.896 41.604 40.800 -0.154 0.000 1.029 32 D HN 0.915 nan 8.370 nan 0.000 0.517 33 E N 3.298 123.258 120.200 -0.399 0.000 2.110 33 E HA -0.204 4.146 4.350 0.001 0.000 0.193 33 E C 1.226 177.791 176.600 -0.059 0.000 0.988 33 E CA 1.112 57.441 56.400 -0.118 0.000 0.804 33 E CB 0.351 30.128 29.700 0.128 0.000 0.745 33 E HN 0.378 nan 8.360 nan 0.000 0.458 34 K N 0.164 120.525 120.400 -0.065 0.000 2.020 34 K HA -0.130 4.191 4.320 0.001 0.000 0.212 34 K C 1.663 178.240 176.600 -0.038 0.000 1.050 34 K CA 1.568 57.834 56.287 -0.035 0.000 0.929 34 K CB -0.128 32.351 32.500 -0.035 0.000 0.714 34 K HN 0.155 nan 8.250 nan 0.000 0.443 35 N N 0.919 119.578 118.700 -0.069 0.000 2.336 35 N HA 0.006 4.747 4.740 0.001 0.000 0.189 35 N C -0.704 174.783 175.510 -0.039 0.000 1.113 35 N CA 0.234 53.251 53.050 -0.055 0.000 0.858 35 N CB 0.467 38.911 38.487 -0.073 0.000 0.970 35 N HN 0.124 nan 8.380 nan 0.000 0.471 36 K N 1.502 121.859 120.400 -0.072 0.000 3.490 36 K HA -0.226 4.095 4.320 0.001 0.000 0.273 36 K C -0.353 176.290 176.600 0.072 0.000 0.916 36 K CA 0.530 56.824 56.287 0.011 0.000 0.718 36 K CB -1.454 31.130 32.500 0.140 0.000 1.477 36 K HN 0.563 nan 8.250 nan 0.000 0.452 37 Q N 0.189 119.951 119.800 -0.063 0.000 2.315 37 Q HA 0.489 4.829 4.340 0.001 0.000 0.273 37 Q C -1.176 174.987 176.000 0.271 0.000 1.053 37 Q CA -1.101 54.809 55.803 0.180 0.000 0.817 37 Q CB 1.337 30.179 28.738 0.174 0.000 1.326 37 Q HN 0.118 nan 8.270 nan 0.000 0.423 38 F N 2.258 122.397 119.950 0.315 0.000 2.404 38 F HA 0.715 5.242 4.527 0.001 0.000 0.345 38 F C -1.004 174.902 175.800 0.176 0.000 1.110 38 F CA -0.704 57.494 58.000 0.329 0.000 1.130 38 F CB 1.274 40.460 39.000 0.311 0.000 1.129 38 F HN 0.777 nan 8.300 nan 0.000 0.500 39 A N 7.565 130.157 122.820 -0.380 0.000 2.330 39 A HA 0.771 5.092 4.320 0.001 0.000 0.327 39 A C -1.079 175.961 177.584 -0.906 0.000 1.155 39 A CA -0.644 51.012 52.037 -0.634 0.000 0.803 39 A CB 0.566 19.257 19.000 -0.515 0.000 1.208 39 A HN 0.727 nan 8.150 nan 0.000 0.477 40 I N 2.788 122.843 120.570 -0.859 0.000 2.410 40 I HA 0.283 4.454 4.170 0.001 0.000 0.286 40 I C -1.025 174.755 176.117 -0.562 0.000 1.009 40 I CA -0.614 60.296 61.300 -0.650 0.000 1.111 40 I CB 1.835 39.538 38.000 -0.494 0.000 1.262 40 I HN 0.528 nan 8.210 nan 0.000 0.443 41 L N 8.356 129.319 121.223 -0.434 0.000 2.277 41 L HA 0.496 4.837 4.340 0.001 0.000 0.284 41 L C -0.571 176.138 176.870 -0.269 0.000 1.028 41 L CA -0.259 54.347 54.840 -0.390 0.000 0.835 41 L CB 0.688 42.554 42.059 -0.321 0.000 1.215 41 L HN 0.350 nan 8.230 nan 0.000 0.425 42 I N 7.140 127.555 120.570 -0.258 0.000 2.294 42 I HA 0.090 4.261 4.170 0.001 0.000 0.295 42 I C 1.227 177.291 176.117 -0.089 0.000 1.098 42 I CA 0.256 61.467 61.300 -0.149 0.000 1.277 42 I CB 0.363 38.289 38.000 -0.123 0.000 1.434 42 I HN 0.745 nan 8.210 nan 0.000 0.498 43 I N 5.068 125.579 120.570 -0.100 0.000 2.201 43 I HA -0.137 4.034 4.170 0.001 0.000 0.233 43 I C 0.995 177.131 176.117 0.030 0.000 1.067 43 I CA 0.941 62.195 61.300 -0.077 0.000 1.354 43 I CB 0.015 37.911 38.000 -0.173 0.000 1.108 43 I HN 0.616 nan 8.210 nan 0.000 0.411 44 Q N 0.351 120.156 119.800 0.008 0.000 2.534 44 Q HA 0.595 4.936 4.340 0.001 0.000 0.290 44 Q C -1.536 174.593 176.000 0.214 0.000 0.991 44 Q CA -0.877 55.011 55.803 0.142 0.000 0.783 44 Q CB 2.570 31.368 28.738 0.100 0.000 1.470 44 Q HN 0.110 nan 8.270 nan 0.000 0.406 45 L N 0.983 122.398 121.223 0.320 0.000 2.346 45 L HA 0.753 5.093 4.340 0.001 0.000 0.276 45 L C -1.207 175.851 176.870 0.314 0.000 1.006 45 L CA -0.039 55.006 54.840 0.342 0.000 0.817 45 L CB 2.231 44.508 42.059 0.364 0.000 1.272 45 L HN 0.798 nan 8.230 nan 0.000 0.421 46 S N 3.497 119.393 115.700 0.326 0.000 2.542 46 S HA 0.504 4.974 4.470 0.001 0.000 0.293 46 S C -0.039 174.617 174.600 0.093 0.000 1.089 46 S CA -0.366 57.940 58.200 0.178 0.000 0.961 46 S CB 0.875 64.115 63.200 0.067 0.000 1.062 46 S HN 0.839 nan 8.310 nan 0.000 0.483 47 N N 1.656 120.383 118.700 0.045 0.000 2.738 47 N HA -0.150 4.591 4.740 0.001 0.000 0.249 47 N C 0.182 175.721 175.510 0.049 0.000 1.047 47 N CA 0.756 53.822 53.050 0.027 0.000 0.707 47 N CB -1.423 37.062 38.487 -0.004 0.000 0.937 47 N HN 0.624 nan 8.380 nan 0.000 0.545 48 L N 0.155 121.418 121.223 0.066 0.000 2.265 48 L HA -0.021 4.320 4.340 0.001 0.000 0.215 48 L C 2.193 179.092 176.870 0.048 0.000 1.117 48 L CA 2.254 57.137 54.840 0.071 0.000 0.782 48 L CB -0.758 41.352 42.059 0.085 0.000 0.914 48 L HN 0.516 nan 8.230 nan 0.000 0.441 49 S N -0.699 115.022 115.700 0.035 0.000 2.419 49 S HA -0.165 4.305 4.470 0.001 0.000 0.235 49 S C 2.128 176.741 174.600 0.022 0.000 1.019 49 S CA 0.807 59.022 58.200 0.025 0.000 0.982 49 S CB -0.962 62.248 63.200 0.016 0.000 0.789 49 S HN 0.510 nan 8.310 nan 0.000 0.490 50 A N 1.104 123.938 122.820 0.023 0.000 2.070 50 A HA 0.193 4.514 4.320 0.001 0.000 0.220 50 A C 2.150 179.748 177.584 0.024 0.000 1.159 50 A CA 1.344 53.393 52.037 0.020 0.000 0.656 50 A CB -0.474 18.538 19.000 0.020 0.000 0.800 50 A HN 0.603 nan 8.150 nan 0.000 0.453 51 L N -2.730 118.512 121.223 0.031 0.000 2.624 51 L HA 0.362 4.702 4.340 0.001 0.000 0.222 51 L C -0.111 176.777 176.870 0.030 0.000 1.046 51 L CA -0.035 54.824 54.840 0.031 0.000 0.872 51 L CB 0.509 42.592 42.059 0.039 0.000 1.190 51 L HN 0.311 nan 8.230 nan 0.000 0.487 52 L N 0.015 121.258 121.223 0.033 0.000 2.372 52 L HA 0.323 4.663 4.340 0.001 0.000 0.273 52 L C 0.250 177.136 176.870 0.026 0.000 0.989 52 L CA 0.103 54.961 54.840 0.031 0.000 0.841 52 L CB 1.407 43.490 42.059 0.039 0.000 1.225 52 L HN -0.038 nan 8.230 nan 0.000 0.414 53 Q N 2.861 122.673 119.800 0.019 0.000 2.280 53 Q HA 0.217 4.557 4.340 0.001 0.000 0.201 53 Q C -0.400 175.608 176.000 0.014 0.000 0.890 53 Q CA 0.193 56.005 55.803 0.015 0.000 0.947 53 Q CB 0.580 29.325 28.738 0.012 0.000 1.081 53 Q HN 0.711 nan 8.270 nan 0.000 0.502 54 Q N 0.706 120.515 119.800 0.016 0.000 2.195 54 Q HA 0.371 4.711 4.340 0.001 0.000 0.250 54 Q C -0.053 175.955 176.000 0.014 0.000 0.988 54 Q CA -0.359 55.451 55.803 0.013 0.000 0.911 54 Q CB 1.279 30.024 28.738 0.012 0.000 1.258 54 Q HN 0.086 nan 8.270 nan 0.000 0.475 55 Q N -1.098 118.708 119.800 0.010 0.000 2.882 55 Q HA 0.415 4.756 4.340 0.001 0.000 0.315 55 Q C -1.220 174.783 176.000 0.006 0.000 1.004 55 Q CA -0.873 54.936 55.803 0.009 0.000 0.777 55 Q CB 1.018 29.759 28.738 0.006 0.000 1.506 55 Q HN 0.517 nan 8.270 nan 0.000 0.489 56 D N 0.112 120.514 120.400 0.005 0.000 2.837 56 D HA -0.216 4.425 4.640 0.001 0.000 0.230 56 D C -1.165 175.135 176.300 0.001 0.000 1.152 56 D CA 1.940 55.941 54.000 0.001 0.000 0.736 56 D CB -0.860 39.939 40.800 -0.002 0.000 1.084 56 D HN 0.573 nan 8.370 nan 0.000 0.429 57 Q N -1.466 118.338 119.800 0.007 0.000 2.345 57 Q HA 0.509 4.849 4.340 0.001 0.000 0.275 57 Q C -0.719 175.296 176.000 0.025 0.000 1.063 57 Q CA -1.329 54.479 55.803 0.008 0.000 0.819 57 Q CB 1.932 30.673 28.738 0.005 0.000 1.356 57 Q HN -0.274 nan 8.270 nan 0.000 0.418 58 K N 1.201 121.619 120.400 0.030 0.000 2.469 58 K HA 0.322 4.643 4.320 0.001 0.000 0.274 58 K C -0.476 176.170 176.600 0.078 0.000 0.983 58 K CA -0.178 56.144 56.287 0.057 0.000 0.974 58 K CB 0.830 33.368 32.500 0.064 0.000 0.913 58 K HN 0.500 nan 8.250 nan 0.000 0.493 59 V N 2.474 122.460 119.914 0.120 0.000 2.760 59 V HA 0.323 4.444 4.120 0.001 0.000 0.309 59 V C -0.808 175.428 176.094 0.237 0.000 1.077 59 V CA -0.985 61.408 62.300 0.155 0.000 0.910 59 V CB 2.126 34.051 31.823 0.170 0.000 1.008 59 V HN 1.037 nan 8.190 nan 0.000 0.424 60 N N 3.371 122.162 118.700 0.152 0.000 2.732 60 N HA 0.619 5.360 4.740 0.001 0.000 0.259 60 N C -1.651 173.803 175.510 -0.093 0.000 1.402 60 N CA -0.873 52.222 53.050 0.075 0.000 0.829 60 N CB 1.487 40.024 38.487 0.083 0.000 1.495 60 N HN 0.316 nan 8.380 nan 0.000 0.511 61 I N 0.516 120.919 120.570 -0.279 0.000 2.339 61 I HA 0.365 4.535 4.170 0.001 0.000 0.290 61 I C 0.192 176.224 176.117 -0.141 0.000 0.994 61 I CA -0.416 60.733 61.300 -0.252 0.000 1.191 61 I CB 0.832 38.580 38.000 -0.420 0.000 1.343 61 I HN 0.478 nan 8.210 nan 0.000 0.458 62 R N 4.547 124.988 120.500 -0.098 0.000 2.297 62 R HA 0.679 5.019 4.340 0.001 0.000 0.308 62 R C -0.927 175.321 176.300 -0.088 0.000 1.029 62 R CA -0.564 55.484 56.100 -0.088 0.000 0.929 62 R CB 1.858 32.121 30.300 -0.062 0.000 1.046 62 R HN 0.367 nan 8.270 nan 0.000 0.461 63 V N 1.817 121.671 119.914 -0.100 0.000 2.588 63 V HA 0.716 4.836 4.120 0.001 0.000 0.304 63 V C -0.572 175.535 176.094 0.021 0.000 1.042 63 V CA -0.864 61.404 62.300 -0.053 0.000 0.877 63 V CB 1.828 33.600 31.823 -0.084 0.000 0.996 63 V HN 0.915 nan 8.190 nan 0.000 0.425 64 A N 3.623 126.461 122.820 0.030 0.000 2.398 64 A HA 0.819 5.139 4.320 0.001 0.000 0.301 64 A C -1.027 176.600 177.584 0.072 0.000 1.041 64 A CA -0.545 51.517 52.037 0.040 0.000 0.711 64 A CB 2.011 20.997 19.000 -0.023 0.000 1.240 64 A HN 0.701 nan 8.150 nan 0.000 0.420 65 V N 4.201 124.184 119.914 0.115 0.000 2.284 65 V HA 0.267 4.387 4.120 0.001 0.000 0.260 65 V C -0.137 175.971 176.094 0.023 0.000 1.084 65 V CA 0.056 62.418 62.300 0.104 0.000 0.894 65 V CB -0.197 31.749 31.823 0.204 0.000 1.119 65 V HN 0.686 nan 8.190 nan 0.000 0.484 66 L N 6.416 127.633 121.223 -0.011 0.000 2.343 66 L HA 0.533 4.873 4.340 0.001 0.000 0.275 66 L C -2.365 174.475 176.870 -0.050 0.000 1.056 66 L CA -1.975 52.846 54.840 -0.032 0.000 0.804 66 L CB 1.468 43.507 42.059 -0.034 0.000 1.203 66 L HN 0.325 nan 8.230 nan 0.000 0.440 67 P HA 0.065 nan 4.420 nan 0.000 0.275 67 P C -1.071 176.209 177.300 -0.035 0.000 1.227 67 P CA -0.428 62.648 63.100 -0.040 0.000 0.781 67 P CB 0.797 32.473 31.700 -0.040 0.000 0.906 68 c N 2.809 121.388 118.600 -0.035 0.000 2.322 68 c HA 0.387 4.958 4.570 0.001 0.000 0.324 68 c C 1.144 175.209 174.090 -0.041 0.000 1.249 68 c CA 0.021 56.328 56.329 -0.037 0.000 1.453 68 c CB -0.371 42.109 42.510 -0.051 0.000 2.145 68 c HN 0.557 nan 8.230 nan 0.000 0.466 69 S N 2.888 118.567 115.700 -0.034 0.000 2.557 69 S HA 0.159 4.629 4.470 0.001 0.000 0.223 69 S C -0.022 174.557 174.600 -0.036 0.000 0.969 69 S CA 0.242 58.423 58.200 -0.032 0.000 0.927 69 S CB -0.213 62.973 63.200 -0.023 0.000 0.806 69 S HN 0.835 nan 8.310 nan 0.000 0.489 70 E N 1.045 121.217 120.200 -0.047 0.000 2.642 70 E HA 0.260 4.610 4.350 0.001 0.000 0.284 70 E C 0.802 177.345 176.600 -0.095 0.000 1.039 70 E CA -0.217 56.150 56.400 -0.056 0.000 0.777 70 E CB 0.260 29.938 29.700 -0.037 0.000 1.473 70 E HN 0.048 nan 8.360 nan 0.000 0.388 71 S N 1.321 116.960 115.700 -0.102 0.000 2.420 71 S HA -0.268 4.202 4.470 0.001 0.000 0.237 71 S C 1.750 176.232 174.600 -0.197 0.000 1.023 71 S CA 1.869 59.982 58.200 -0.145 0.000 0.991 71 S CB -0.713 62.420 63.200 -0.111 0.000 0.792 71 S HN 0.587 nan 8.310 nan 0.000 0.488 72 T N -0.810 113.656 114.554 -0.147 0.000 3.055 72 T HA 0.018 4.368 4.350 0.001 0.000 0.265 72 T C 1.770 176.359 174.700 -0.185 0.000 1.111 72 T CA 1.246 63.257 62.100 -0.147 0.000 1.118 72 T CB -0.668 68.156 68.868 -0.073 0.000 0.909 72 T HN 0.691 nan 8.240 nan 0.000 0.501 73 T N -1.303 113.146 114.554 -0.175 0.000 2.990 73 T HA 0.147 4.497 4.350 0.001 0.000 0.249 73 T C 1.634 176.214 174.700 -0.200 0.000 1.039 73 T CA 0.364 62.393 62.100 -0.117 0.000 1.036 73 T CB -0.474 68.397 68.868 0.006 0.000 0.994 73 T HN 0.640 nan 8.240 nan 0.000 0.489 74 c N 1.334 119.750 118.600 -0.306 0.000 3.098 74 c HA 0.706 5.277 4.570 0.001 0.000 0.265 74 c C -0.107 173.757 174.090 -0.377 0.000 1.572 74 c CA -1.298 54.900 56.329 -0.219 0.000 1.788 74 c CB -1.429 41.083 42.510 0.003 0.000 2.982 74 c HN 0.430 nan 8.230 nan 0.000 0.532 75 L N 1.323 122.094 121.223 -0.753 0.000 2.381 75 L HA 0.767 5.107 4.340 0.001 0.000 0.274 75 L C -1.029 175.312 176.870 -0.882 0.000 0.988 75 L CA -0.192 54.329 54.840 -0.532 0.000 0.824 75 L CB 1.649 43.524 42.059 -0.307 0.000 1.263 75 L HN 0.105 nan 8.230 nan 0.000 0.410 76 F N 1.336 121.083 119.950 -0.339 0.000 2.640 76 F HA 0.743 5.271 4.527 0.001 0.000 0.324 76 F C -0.117 175.370 175.800 -0.521 0.000 1.077 76 F CA -0.887 56.763 58.000 -0.584 0.000 0.965 76 F CB 2.002 40.221 39.000 -1.303 0.000 1.351 76 F HN 0.304 nan 8.300 nan 0.000 0.487 77 R N 0.321 120.658 120.500 -0.271 0.000 2.566 77 R HA 0.463 4.804 4.340 0.001 0.000 0.271 77 R C -1.125 175.231 176.300 0.093 0.000 1.071 77 R CA -0.525 55.514 56.100 -0.101 0.000 0.915 77 R CB 1.976 32.252 30.300 -0.039 0.000 1.228 77 R HN 0.913 nan 8.270 nan 0.000 0.449 78 T N 0.690 115.336 114.554 0.154 0.000 2.816 78 T HA 0.390 4.740 4.350 0.001 0.000 0.282 78 T C 0.392 175.217 174.700 0.209 0.000 0.993 78 T CA -0.666 61.595 62.100 0.268 0.000 0.994 78 T CB 0.793 69.689 68.868 0.046 0.000 1.025 78 T HN 0.543 nan 8.240 nan 0.000 0.529 79 R N 1.395 122.041 120.500 0.242 0.000 2.641 79 R HA 0.359 4.700 4.340 0.001 0.000 0.269 79 R C -2.396 174.046 176.300 0.238 0.000 1.074 79 R CA -1.303 54.916 56.100 0.199 0.000 1.133 79 R CB -0.168 30.231 30.300 0.165 0.000 1.029 79 R HN 0.495 nan 8.270 nan 0.000 0.488 80 P HA 0.148 nan 4.420 nan 0.000 0.275 80 P C -0.916 176.470 177.300 0.143 0.000 1.227 80 P CA 0.073 63.276 63.100 0.171 0.000 0.781 80 P CB 0.711 32.481 31.700 0.117 0.000 0.906 81 L N 1.960 123.266 121.223 0.139 0.000 2.409 81 L HA 0.412 4.753 4.340 0.001 0.000 0.262 81 L C -0.171 176.716 176.870 0.027 0.000 0.992 81 L CA -1.113 53.744 54.840 0.028 0.000 0.817 81 L CB 1.949 43.932 42.059 -0.126 0.000 1.350 81 L HN 0.185 nan 8.230 nan 0.000 0.411 82 D N 1.933 122.331 120.400 -0.003 0.000 2.455 82 D HA 0.228 4.868 4.640 0.001 0.000 0.241 82 D C 0.304 176.605 176.300 0.002 0.000 1.138 82 D CA 0.144 54.146 54.000 0.004 0.000 0.877 82 D CB 1.525 42.321 40.800 -0.006 0.000 1.187 82 D HN 0.599 nan 8.370 nan 0.000 0.451 83 A N 2.272 125.105 122.820 0.021 0.000 2.561 83 A HA 0.320 4.641 4.320 0.001 0.000 0.234 83 A C 0.518 178.109 177.584 0.012 0.000 1.055 83 A CA 0.394 52.448 52.037 0.029 0.000 0.756 83 A CB 0.313 19.333 19.000 0.034 0.000 0.986 83 A HN 0.407 nan 8.150 nan 0.000 0.505 84 S N 0.110 115.819 115.700 0.016 0.000 2.580 84 S HA 0.310 4.780 4.470 0.001 0.000 0.281 84 S C 0.312 174.925 174.600 0.022 0.000 1.129 84 S CA 0.017 58.221 58.200 0.007 0.000 0.862 84 S CB 1.223 64.414 63.200 -0.015 0.000 1.090 84 S HN 0.799 nan 8.310 nan 0.000 0.451 85 D N 1.858 122.271 120.400 0.021 0.000 2.126 85 D HA -0.044 4.596 4.640 0.001 0.000 0.190 85 D C 0.565 176.892 176.300 0.045 0.000 1.001 85 D CA 1.908 55.926 54.000 0.030 0.000 0.841 85 D CB 0.124 40.935 40.800 0.018 0.000 0.949 85 D HN 0.523 nan 8.370 nan 0.000 0.446 86 T N 0.212 114.786 114.554 0.034 0.000 2.795 86 T HA 0.512 4.863 4.350 0.001 0.000 0.282 86 T C -0.725 173.983 174.700 0.013 0.000 0.980 86 T CA -0.608 61.522 62.100 0.050 0.000 1.012 86 T CB 1.599 70.494 68.868 0.044 0.000 0.936 86 T HN -0.071 nan 8.240 nan 0.000 0.457 87 L N 4.239 125.472 121.223 0.017 0.000 2.409 87 L HA 0.602 4.942 4.340 0.001 0.000 0.272 87 L C -0.983 175.777 176.870 -0.182 0.000 0.980 87 L CA -0.614 54.143 54.840 -0.137 0.000 0.826 87 L CB 2.131 44.107 42.059 -0.138 0.000 1.268 87 L HN 0.425 nan 8.230 nan 0.000 0.407 88 V N 5.434 125.173 119.914 -0.291 0.000 2.357 88 V HA 0.313 4.433 4.120 0.001 0.000 0.284 88 V C 0.282 176.178 176.094 -0.330 0.000 1.018 88 V CA -0.077 62.110 62.300 -0.189 0.000 0.841 88 V CB 0.967 32.733 31.823 -0.094 0.000 0.991 88 V HN 0.667 nan 8.190 nan 0.000 0.437 89 F N 1.238 121.173 119.950 -0.025 0.000 2.343 89 F HA 0.196 4.724 4.527 0.001 0.000 0.286 89 F C 1.573 177.325 175.800 -0.079 0.000 1.057 89 F CA 0.234 58.211 58.000 -0.038 0.000 1.365 89 F CB -0.200 38.782 39.000 -0.029 0.000 1.114 89 F HN 0.578 nan 8.300 nan 0.000 0.545 90 N N 1.302 120.052 118.700 0.083 0.000 2.714 90 N HA -0.210 4.531 4.740 0.001 0.000 0.252 90 N C -0.798 174.649 175.510 -0.105 0.000 1.014 90 N CA 0.119 53.145 53.050 -0.040 0.000 0.735 90 N CB -0.807 37.653 38.487 -0.045 0.000 0.924 90 N HN 0.435 nan 8.380 nan 0.000 0.540 91 E N 0.477 120.575 120.200 -0.169 0.000 2.183 91 E HA 0.441 4.791 4.350 0.001 0.000 0.271 91 E C -0.717 175.449 176.600 -0.722 0.000 0.919 91 E CA -0.620 55.548 56.400 -0.387 0.000 0.781 91 E CB 2.658 32.138 29.700 -0.367 0.000 1.140 91 E HN 0.057 nan 8.360 nan 0.000 0.402 92 V N 4.616 124.049 119.914 -0.802 0.000 2.513 92 V HA 0.537 4.658 4.120 0.001 0.000 0.299 92 V C -1.541 173.805 176.094 -1.247 0.000 1.035 92 V CA -0.394 61.317 62.300 -0.982 0.000 0.889 92 V CB 0.583 31.908 31.823 -0.829 0.000 0.988 92 V HN 0.466 nan 8.190 nan 0.000 0.440 93 F N 5.326 124.775 119.950 -0.835 0.000 2.520 93 F HA 0.741 5.269 4.527 0.001 0.000 0.322 93 F C -0.648 174.592 175.800 -0.933 0.000 1.103 93 F CA -0.897 56.572 58.000 -0.884 0.000 0.926 93 F CB 1.579 39.811 39.000 -1.281 0.000 1.154 93 F HN 0.486 nan 8.300 nan 0.000 0.453 94 W N 1.760 122.971 121.300 -0.147 0.000 2.706 94 W HA 0.826 5.486 4.660 0.000 0.000 0.346 94 W C -1.436 175.164 176.519 0.134 0.000 1.071 94 W CA -1.177 56.141 57.345 -0.045 0.000 1.206 94 W CB 1.419 30.883 29.460 0.006 0.000 1.413 94 W HN 0.202 nan 8.180 nan 0.000 0.542 95 V N 1.872 122.049 119.914 0.437 0.000 2.612 95 V HA 0.379 4.499 4.120 0.001 0.000 0.301 95 V C -0.043 176.276 176.094 0.376 0.000 1.059 95 V CA -0.864 61.706 62.300 0.451 0.000 0.886 95 V CB 1.153 33.283 31.823 0.511 0.000 1.007 95 V HN 0.628 nan 8.190 nan 0.000 0.426 99 Y N 2.071 122.277 120.300 -0.155 0.000 2.145 99 Y HA 0.183 4.733 4.550 0.001 0.000 0.286 99 Y C -1.285 174.468 175.900 -0.244 0.000 1.145 99 Y CA 2.024 59.842 58.100 -0.469 0.000 1.148 99 Y CB -1.550 36.719 38.460 -0.318 0.000 0.981 99 Y HN 0.553 nan 8.280 nan 0.000 0.507 100 P HA -0.234 nan 4.420 nan 0.000 0.216 100 P C 1.347 178.507 177.300 -0.233 0.000 1.150 100 P CA 2.587 65.561 63.100 -0.210 0.000 0.843 100 P CB -0.278 31.398 31.700 -0.040 0.000 0.787 101 A N -0.658 122.042 122.820 -0.199 0.000 1.854 101 A HA -0.150 4.171 4.320 0.001 0.000 0.214 101 A C 2.122 179.548 177.584 -0.262 0.000 1.192 101 A CA 1.407 53.344 52.037 -0.168 0.000 0.611 101 A CB -1.665 17.279 19.000 -0.093 0.000 0.832 101 A HN 0.175 nan 8.150 nan 0.000 0.442 102 L N -0.482 120.509 121.223 -0.385 0.000 2.013 102 L HA -0.245 4.095 4.340 0.001 0.000 0.212 102 L C 2.278 178.848 176.870 -0.499 0.000 1.073 102 L CA 3.037 57.566 54.840 -0.517 0.000 0.753 102 L CB -1.051 40.578 42.059 -0.718 0.000 0.890 102 L HN 0.602 nan 8.230 nan 0.000 0.432 103 H N -0.117 118.528 119.070 -0.708 0.000 2.460 103 H HA -0.205 4.351 4.556 0.001 0.000 0.297 103 H C 1.989 177.125 175.328 -0.320 0.000 1.103 103 H CA 2.063 57.766 56.048 -0.575 0.000 1.292 103 H CB 0.011 29.334 29.762 -0.731 0.000 1.376 103 H HN 0.755 nan 8.280 nan 0.000 0.531 104 Q N -0.494 119.136 119.800 -0.284 0.000 2.319 104 Q HA 0.098 4.438 4.340 0.001 0.000 0.202 104 Q C -0.057 175.821 176.000 -0.205 0.000 0.896 104 Q CA -0.246 55.421 55.803 -0.228 0.000 0.942 104 Q CB 0.572 29.232 28.738 -0.130 0.000 1.083 104 Q HN 0.075 nan 8.270 nan 0.000 0.510 105 K N 1.372 121.631 120.400 -0.235 0.000 2.090 105 K HA 0.413 4.734 4.320 0.001 0.000 0.250 105 K C -0.387 176.114 176.600 -0.164 0.000 1.004 105 K CA -0.256 55.919 56.287 -0.185 0.000 0.919 105 K CB 1.392 33.768 32.500 -0.207 0.000 1.045 105 K HN -0.088 nan 8.250 nan 0.000 0.471 106 T N 1.188 115.676 114.554 -0.110 0.000 2.876 106 T HA 0.351 4.701 4.350 0.001 0.000 0.289 106 T C -0.969 173.700 174.700 -0.051 0.000 1.014 106 T CA -0.668 61.382 62.100 -0.082 0.000 0.986 106 T CB 1.337 70.165 68.868 -0.066 0.000 1.021 106 T HN 0.276 nan 8.240 nan 0.000 0.458 107 L N 3.501 124.698 121.223 -0.043 0.000 2.257 107 L HA 0.694 5.034 4.340 0.001 0.000 0.290 107 L C -0.157 176.682 176.870 -0.052 0.000 1.044 107 L CA -0.502 54.328 54.840 -0.017 0.000 0.810 107 L CB 0.662 42.718 42.059 -0.006 0.000 1.193 107 L HN 0.443 nan 8.230 nan 0.000 0.425 108 R N 4.050 124.529 120.500 -0.034 0.000 2.294 108 R HA 0.724 5.065 4.340 0.001 0.000 0.319 108 R C -1.781 174.488 176.300 -0.051 0.000 0.984 108 R CA -0.404 55.669 56.100 -0.044 0.000 0.861 108 R CB 1.179 31.459 30.300 -0.033 0.000 1.104 108 R HN 0.460 nan 8.270 nan 0.000 0.451 109 V N 4.785 124.661 119.914 -0.064 0.000 2.588 109 V HA 0.500 4.621 4.120 0.001 0.000 0.304 109 V C -0.809 175.258 176.094 -0.045 0.000 1.042 109 V CA -0.783 61.477 62.300 -0.067 0.000 0.877 109 V CB 2.119 33.883 31.823 -0.097 0.000 0.996 109 V HN 0.832 nan 8.190 nan 0.000 0.425 110 D N 2.137 122.510 120.400 -0.044 0.000 2.819 110 D HA 0.388 5.029 4.640 0.001 0.000 0.232 110 D C -1.202 175.080 176.300 -0.030 0.000 1.160 110 D CA -0.346 53.638 54.000 -0.027 0.000 0.858 110 D CB 3.297 44.083 40.800 -0.023 0.000 1.610 110 D HN 0.379 nan 8.370 nan 0.000 0.481 111 V N 1.890 121.801 119.914 -0.005 0.000 2.350 111 V HA 0.418 4.538 4.120 0.001 0.000 0.276 111 V C -0.686 175.418 176.094 0.017 0.000 1.028 111 V CA 0.019 62.324 62.300 0.007 0.000 0.860 111 V CB 0.184 32.033 31.823 0.043 0.000 0.990 111 V HN 0.706 nan 8.190 nan 0.000 0.453 112 c N 4.242 122.852 118.600 0.017 0.000 2.848 112 c HA 0.856 5.426 4.570 0.001 0.000 0.317 112 c C 0.216 174.332 174.090 0.043 0.000 1.260 112 c CA -0.550 55.793 56.329 0.024 0.000 1.656 112 c CB 1.674 44.192 42.510 0.013 0.000 2.174 112 c HN 0.912 nan 8.230 nan 0.000 0.479 113 T N 0.274 114.853 114.554 0.041 0.000 2.906 113 T HA 0.718 5.068 4.350 0.001 0.000 0.295 113 T C -0.948 173.776 174.700 0.039 0.000 1.075 113 T CA -0.010 62.119 62.100 0.048 0.000 1.005 113 T CB 1.569 70.464 68.868 0.045 0.000 1.136 113 T HN 0.771 nan 8.240 nan 0.000 0.498 114 T N 3.443 118.021 114.554 0.040 0.000 2.807 114 T HA 0.513 4.863 4.350 0.001 0.000 0.279 114 T C -0.588 174.115 174.700 0.006 0.000 0.993 114 T CA -0.850 61.270 62.100 0.032 0.000 0.970 114 T CB 1.238 70.138 68.868 0.052 0.000 0.950 114 T HN 0.785 nan 8.240 nan 0.000 0.441 115 D N 1.433 121.828 120.400 -0.008 0.000 2.451 115 D HA 0.209 4.849 4.640 0.001 0.000 0.259 115 D C 1.114 177.362 176.300 -0.086 0.000 1.201 115 D CA -0.898 53.084 54.000 -0.030 0.000 1.028 115 D CB 0.712 41.501 40.800 -0.019 0.000 1.095 115 D HN 0.280 nan 8.370 nan 0.000 0.539 116 R N -0.915 119.531 120.500 -0.090 0.000 2.241 116 R HA -0.005 4.335 4.340 0.001 0.000 0.224 116 R C 1.024 177.194 176.300 -0.216 0.000 1.101 116 R CA 0.953 56.969 56.100 -0.141 0.000 0.995 116 R CB -0.148 30.103 30.300 -0.082 0.000 0.870 116 R HN 0.306 nan 8.270 nan 0.000 0.463 117 S N -0.453 115.160 115.700 -0.145 0.000 2.572 117 S HA 0.104 4.574 4.470 0.001 0.000 0.228 117 S C -0.398 174.195 174.600 -0.013 0.000 0.963 117 S CA -0.328 57.819 58.200 -0.088 0.000 0.939 117 S CB 0.161 63.356 63.200 -0.009 0.000 0.804 117 S HN 0.378 nan 8.310 nan 0.000 0.480 118 H N -0.816 118.261 119.070 0.012 0.000 3.237 118 H HA -0.149 4.407 4.556 0.001 0.000 0.231 118 H C -0.154 175.181 175.328 0.011 0.000 1.148 118 H CA 0.518 56.574 56.048 0.013 0.000 1.155 118 H CB -1.603 28.165 29.762 0.011 0.000 1.210 118 H HN 0.370 nan 8.280 nan 0.000 0.317 119 L N 2.299 123.569 121.223 0.078 0.000 2.290 119 L HA 0.337 4.677 4.340 0.001 0.000 0.284 119 L C 0.685 177.580 176.870 0.042 0.000 1.078 119 L CA 0.138 55.011 54.840 0.055 0.000 0.815 119 L CB 0.945 43.024 42.059 0.033 0.000 1.162 119 L HN 0.243 nan 8.230 nan 0.000 0.435 120 E N 4.380 124.603 120.200 0.039 0.000 2.204 120 E HA 0.349 4.699 4.350 0.001 0.000 0.276 120 E C -1.218 175.395 176.600 0.021 0.000 0.974 120 E CA -0.512 55.907 56.400 0.032 0.000 0.815 120 E CB 0.979 30.697 29.700 0.030 0.000 1.119 120 E HN 0.727 nan 8.360 nan 0.000 0.393 121 E N 3.629 123.841 120.200 0.020 0.000 2.263 121 E HA 0.292 4.642 4.350 0.001 0.000 0.268 121 E C -1.684 174.926 176.600 0.016 0.000 0.884 121 E CA -0.829 55.580 56.400 0.016 0.000 0.766 121 E CB 1.210 30.920 29.700 0.016 0.000 1.196 121 E HN 0.572 nan 8.360 nan 0.000 0.416 122 c N 5.402 124.008 118.600 0.011 0.000 2.307 122 c HA 0.330 4.901 4.570 0.001 0.000 0.340 122 c C 1.625 175.722 174.090 0.013 0.000 1.275 122 c CA -0.498 55.837 56.329 0.010 0.000 1.811 122 c CB -0.380 42.131 42.510 0.001 0.000 2.372 122 c HN 0.792 nan 8.230 nan 0.000 0.531 123 L N 2.531 123.764 121.223 0.018 0.000 2.416 123 L HA 0.364 4.704 4.340 0.001 0.000 0.216 123 L C 1.199 178.081 176.870 0.021 0.000 1.098 123 L CA 0.467 55.319 54.840 0.021 0.000 0.840 123 L CB -0.397 41.678 42.059 0.027 0.000 0.981 123 L HN 0.862 nan 8.230 nan 0.000 0.462 124 G N -1.083 107.729 108.800 0.021 0.000 2.519 124 G HA2 0.537 4.497 3.960 0.001 0.000 0.292 124 G HA3 0.537 4.497 3.960 0.001 0.000 0.292 124 G C -1.335 173.578 174.900 0.020 0.000 1.507 124 G CA 0.044 45.158 45.100 0.023 0.000 0.806 124 G HN 0.097 nan 8.290 nan 0.000 0.523 125 G N -1.421 107.391 108.800 0.020 0.000 2.634 125 G HA2 1.027 4.988 3.960 0.001 0.000 0.309 125 G HA3 1.027 4.988 3.960 0.001 0.000 0.309 125 G C -1.169 173.742 174.900 0.018 0.000 1.299 125 G CA 0.337 45.444 45.100 0.012 0.000 0.798 125 G HN 2.085 nan 8.290 nan 0.000 0.490 126 A N -0.883 121.937 122.820 0.000 0.000 2.594 126 A HA 0.808 5.128 4.320 0.001 0.000 0.295 126 A C -1.177 176.388 177.584 -0.031 0.000 1.071 126 A CA -0.497 51.542 52.037 0.003 0.000 0.685 126 A CB 1.830 20.847 19.000 0.029 0.000 1.285 126 A HN 0.507 nan 8.150 nan 0.000 0.405 127 Q N 0.959 120.746 119.800 -0.020 0.000 2.341 127 Q HA 0.556 4.896 4.340 0.001 0.000 0.268 127 Q C -1.373 174.604 176.000 -0.038 0.000 1.013 127 Q CA -0.183 55.599 55.803 -0.035 0.000 0.798 127 Q CB 1.809 30.534 28.738 -0.021 0.000 1.253 127 Q HN 0.639 nan 8.270 nan 0.000 0.457 128 I N 1.369 121.891 120.570 -0.081 0.000 2.362 128 I HA 0.187 4.358 4.170 0.001 0.000 0.289 128 I C 0.304 176.391 176.117 -0.051 0.000 0.994 128 I CA -0.526 60.726 61.300 -0.080 0.000 1.158 128 I CB 1.904 39.749 38.000 -0.258 0.000 1.315 128 I HN 0.403 nan 8.210 nan 0.000 0.451 129 S N 6.022 121.710 115.700 -0.021 0.000 2.549 129 S HA 0.303 4.773 4.470 0.001 0.000 0.283 129 S C 0.667 175.236 174.600 -0.051 0.000 1.320 129 S CA -0.263 57.907 58.200 -0.050 0.000 1.058 129 S CB 0.418 63.592 63.200 -0.043 0.000 0.882 129 S HN 0.580 nan 8.310 nan 0.000 0.498 130 L N 4.452 125.607 121.223 -0.114 0.000 2.700 130 L HA 0.287 4.627 4.340 0.001 0.000 0.234 130 L C 2.033 178.795 176.870 -0.180 0.000 1.156 130 L CA 0.001 54.764 54.840 -0.129 0.000 0.946 130 L CB -0.400 41.520 42.059 -0.231 0.000 1.216 130 L HN 0.815 nan 8.230 nan 0.000 0.493 131 A N 0.033 122.721 122.820 -0.219 0.000 2.209 131 A HA -0.079 4.241 4.320 0.001 0.000 0.212 131 A C 1.761 179.325 177.584 -0.034 0.000 1.158 131 A CA 0.995 52.819 52.037 -0.354 0.000 0.742 131 A CB -0.161 18.605 19.000 -0.389 0.000 0.790 131 A HN 0.496 nan 8.150 nan 0.000 0.472 132 E N -0.505 119.717 120.200 0.037 0.000 2.526 132 E HA 0.169 4.519 4.350 0.001 0.000 0.208 132 E C -0.605 176.085 176.600 0.151 0.000 0.997 132 E CA -0.342 56.126 56.400 0.114 0.000 0.961 132 E CB 0.624 30.377 29.700 0.088 0.000 1.030 132 E HN 0.295 nan 8.360 nan 0.000 0.483 133 V N 2.279 122.287 119.914 0.157 0.000 2.585 133 V HA -0.078 4.042 4.120 0.001 0.000 0.296 133 V C 0.584 176.839 176.094 0.268 0.000 1.035 133 V CA -0.312 62.114 62.300 0.209 0.000 1.084 133 V CB 0.223 32.169 31.823 0.206 0.000 0.953 133 V HN 0.346 nan 8.190 nan 0.000 0.483 134 C N 6.370 125.804 119.300 0.222 0.000 2.627 134 C HA 0.133 4.594 4.460 0.001 0.000 0.404 134 C C 2.043 177.141 174.990 0.180 0.000 1.340 134 C CA -0.329 58.789 59.018 0.166 0.000 1.758 134 C CB -0.840 26.970 27.740 0.118 0.000 2.501 134 C HN 1.027 nan 8.230 nan 0.000 0.588 135 R N 2.365 122.849 120.500 -0.027 0.000 2.120 135 R HA -0.111 4.229 4.340 0.001 0.000 0.234 135 R C 1.999 178.320 176.300 0.036 0.000 1.123 135 R CA 1.990 57.986 56.100 -0.172 0.000 0.975 135 R CB -0.111 29.672 30.300 -0.860 0.000 0.866 135 R HN 0.861 nan 8.270 nan 0.000 0.446 136 S N -1.240 114.458 115.700 -0.002 0.000 2.603 136 S HA 0.102 4.572 4.470 0.001 0.000 0.229 136 S C 1.335 175.968 174.600 0.056 0.000 0.972 136 S CA 0.516 58.727 58.200 0.018 0.000 0.935 136 S CB 0.357 63.556 63.200 -0.001 0.000 0.769 136 S HN 0.626 nan 8.310 nan 0.000 0.536 137 G N 0.351 109.216 108.800 0.107 0.000 2.213 137 G HA2 -0.241 3.720 3.960 0.001 0.000 0.236 137 G HA3 -0.241 3.720 3.960 0.001 0.000 0.236 137 G C -0.266 174.687 174.900 0.088 0.000 0.991 137 G CA -0.102 45.059 45.100 0.102 0.000 0.629 137 G HN 0.562 nan 8.290 nan 0.000 0.517 138 E N 1.166 121.413 120.200 0.079 0.000 2.415 138 E HA 0.448 4.798 4.350 0.001 0.000 0.263 138 E C 0.965 177.612 176.600 0.079 0.000 0.995 138 E CA 0.133 56.571 56.400 0.064 0.000 0.915 138 E CB 0.318 30.051 29.700 0.055 0.000 0.951 138 E HN 0.808 nan 8.360 nan 0.000 0.449 139 R N 0.740 121.273 120.500 0.056 0.000 2.500 139 R HA 0.579 4.920 4.340 0.001 0.000 0.275 139 R C -0.449 175.879 176.300 0.047 0.000 1.051 139 R CA -0.720 55.410 56.100 0.050 0.000 1.088 139 R CB 0.978 31.286 30.300 0.013 0.000 1.063 139 R HN 0.484 nan 8.270 nan 0.000 0.511 140 S N 0.394 116.127 115.700 0.054 0.000 2.532 140 S HA 0.546 5.017 4.470 0.001 0.000 0.301 140 S C -0.761 173.852 174.600 0.022 0.000 1.083 140 S CA -0.785 57.445 58.200 0.051 0.000 1.025 140 S CB 1.992 65.247 63.200 0.092 0.000 1.056 140 S HN 0.631 nan 8.310 nan 0.000 0.494 141 T N 2.807 117.359 114.554 -0.003 0.000 3.050 141 T HA 0.564 4.915 4.350 0.001 0.000 0.310 141 T C -0.645 174.003 174.700 -0.086 0.000 0.978 141 T CA -0.672 61.396 62.100 -0.054 0.000 1.013 141 T CB 0.735 69.558 68.868 -0.074 0.000 1.000 141 T HN 0.732 nan 8.240 nan 0.000 0.447 142 R N 1.284 121.710 120.500 -0.123 0.000 2.817 142 R HA 0.583 4.923 4.340 0.001 0.000 0.268 142 R C -1.465 174.598 176.300 -0.395 0.000 1.027 142 R CA -1.028 54.918 56.100 -0.257 0.000 0.928 142 R CB 1.989 32.053 30.300 -0.394 0.000 1.228 142 R HN 0.418 nan 8.270 nan 0.000 0.469 143 W N 0.720 121.807 121.300 -0.354 0.000 2.496 143 W HA 0.452 5.112 4.660 0.000 0.000 0.327 143 W C -0.749 175.516 176.519 -0.424 0.000 1.086 143 W CA -0.085 57.134 57.345 -0.210 0.000 1.222 143 W CB 0.977 30.377 29.460 -0.100 0.000 1.304 143 W HN 0.356 nan 8.180 nan 0.000 0.547 144 Y N 1.998 122.457 120.300 0.265 0.000 2.477 144 Y HA 0.320 4.870 4.550 0.001 0.000 0.347 144 Y C 0.128 176.122 175.900 0.157 0.000 0.981 144 Y CA -1.525 56.670 58.100 0.160 0.000 1.033 144 Y CB 1.129 39.643 38.460 0.090 0.000 1.245 144 Y HN 0.278 nan 8.280 nan 0.000 0.455 145 N N 3.111 121.961 118.700 0.249 0.000 2.514 145 N HA 0.361 5.101 4.740 0.001 0.000 0.277 145 N C -1.104 174.493 175.510 0.145 0.000 1.126 145 N CA -0.305 52.844 53.050 0.165 0.000 0.978 145 N CB 1.282 39.831 38.487 0.103 0.000 1.106 145 N HN 0.566 nan 8.380 nan 0.000 0.461 146 L N 3.020 124.312 121.223 0.116 0.000 2.262 146 L HA 0.442 4.782 4.340 0.001 0.000 0.288 146 L C 0.231 177.137 176.870 0.061 0.000 1.035 146 L CA -0.455 54.435 54.840 0.083 0.000 0.820 146 L CB 0.550 42.656 42.059 0.079 0.000 1.204 146 L HN 0.242 nan 8.230 nan 0.000 0.424 147 L N 1.797 123.050 121.223 0.049 0.000 2.376 147 L HA 0.659 4.999 4.340 0.001 0.000 0.267 147 L C 0.601 177.487 176.870 0.027 0.000 1.035 147 L CA -0.502 54.361 54.840 0.037 0.000 0.800 147 L CB 1.612 43.692 42.059 0.035 0.000 1.290 147 L HN 0.753 nan 8.230 nan 0.000 0.462 148 S N 0.000 115.714 115.700 0.023 0.000 2.498 148 S HA 0.000 4.470 4.470 0.001 0.000 0.327 148 S CA 0.000 58.210 58.200 0.017 0.000 1.107 148 S CB 0.000 63.208 63.200 0.014 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517