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_A 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 0.000 174.898 174.900 -0.004 0.000 0.946 21 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 22 A N -0.099 122.720 122.820 -0.002 0.000 2.384 22 A HA 0.873 5.193 4.320 0.001 0.000 0.312 22 A C 0.152 177.753 177.584 0.028 0.000 1.113 22 A CA -0.442 51.606 52.037 0.017 0.000 0.779 22 A CB 1.147 20.163 19.000 0.026 0.000 1.307 22 A HN 0.239 nan 8.150 nan 0.000 0.436 23 T N 1.810 116.394 114.554 0.049 0.000 2.870 23 T HA 0.372 4.723 4.350 0.001 0.000 0.300 23 T C 0.246 175.014 174.700 0.114 0.000 0.989 23 T CA 0.538 62.683 62.100 0.075 0.000 1.139 23 T CB -0.023 68.892 68.868 0.079 0.000 0.920 23 T HN 0.578 nan 8.240 nan 0.000 0.537 24 R N 1.947 122.545 120.500 0.162 0.000 2.778 24 R HA 0.757 5.097 4.340 0.001 0.000 0.277 24 R C -0.792 175.771 176.300 0.439 0.000 0.977 24 R CA -0.837 55.436 56.100 0.289 0.000 0.950 24 R CB 2.041 32.480 30.300 0.231 0.000 1.165 24 R HN 0.564 nan 8.270 nan 0.000 0.474 25 I N 1.012 121.856 120.570 0.457 0.000 2.533 25 I HA 0.227 4.397 4.170 0.001 0.000 0.290 25 I C -1.166 174.999 176.117 0.080 0.000 1.056 25 I CA -0.582 60.877 61.300 0.265 0.000 1.057 25 I CB 1.951 40.035 38.000 0.140 0.000 1.240 25 I HN 0.575 nan 8.210 nan 0.000 0.423 26 Q N 7.660 127.189 119.800 -0.450 0.000 2.257 26 Q HA 0.632 4.972 4.340 0.001 0.000 0.255 26 Q C -1.691 174.105 176.000 -0.340 0.000 0.920 26 Q CA -0.540 54.752 55.803 -0.853 0.000 0.927 26 Q CB 1.460 29.175 28.738 -1.706 0.000 1.229 26 Q HN 0.653 nan 8.270 nan 0.000 0.433 27 I N 2.331 122.810 120.570 -0.153 0.000 2.619 27 I HA 0.579 4.749 4.170 0.001 0.000 0.292 27 I C -0.981 175.106 176.117 -0.049 0.000 1.100 27 I CA -0.998 60.260 61.300 -0.070 0.000 1.043 27 I CB 2.239 40.236 38.000 -0.005 0.000 1.239 27 I HN 0.663 nan 8.210 nan 0.000 0.420 28 A N 7.174 129.931 122.820 -0.105 0.000 2.318 28 A HA 0.906 5.226 4.320 0.001 0.000 0.324 28 A C -0.954 176.563 177.584 -0.112 0.000 1.170 28 A CA -0.432 51.550 52.037 -0.090 0.000 0.810 28 A CB 0.895 19.824 19.000 -0.118 0.000 1.198 28 A HN 0.658 nan 8.150 nan 0.000 0.484 29 L N 1.521 122.723 121.223 -0.036 0.000 2.354 29 L HA 0.754 5.094 4.340 0.001 0.000 0.269 29 L C -0.128 176.773 176.870 0.051 0.000 1.005 29 L CA -0.684 54.145 54.840 -0.019 0.000 0.819 29 L CB 2.236 44.392 42.059 0.162 0.000 1.311 29 L HN 0.815 nan 8.230 nan 0.000 0.423 30 K N 1.570 122.008 120.400 0.064 0.000 2.569 30 K HA 0.364 4.685 4.320 0.001 0.000 0.259 30 K C -2.213 174.599 176.600 0.354 0.000 0.932 30 K CA -0.704 55.681 56.287 0.162 0.000 0.833 30 K CB 2.422 34.941 32.500 0.031 0.000 1.340 30 K HN 0.463 nan 8.250 nan 0.000 0.429 31 Y N 2.726 123.197 120.300 0.284 0.000 2.341 31 Y HA 0.318 4.869 4.550 0.001 0.000 0.338 31 Y C -0.999 175.041 175.900 0.233 0.000 0.965 31 Y CA -0.888 57.416 58.100 0.340 0.000 1.108 31 Y CB 1.527 40.183 38.460 0.327 0.000 1.180 31 Y HN 0.559 nan 8.280 nan 0.000 0.458 32 D N 5.615 125.759 120.400 -0.428 0.000 2.456 32 D HA 0.060 4.701 4.640 0.001 0.000 0.219 32 D C 0.854 176.788 176.300 -0.609 0.000 1.126 32 D CA 0.150 53.958 54.000 -0.321 0.000 0.890 32 D CB 0.782 41.528 40.800 -0.090 0.000 1.025 32 D HN 0.962 nan 8.370 nan 0.000 0.511 33 E N 3.454 123.435 120.200 -0.364 0.000 2.058 33 E HA -0.234 4.117 4.350 0.001 0.000 0.194 33 E C 1.185 177.749 176.600 -0.060 0.000 0.997 33 E CA 1.244 57.575 56.400 -0.115 0.000 0.801 33 E CB 0.347 30.084 29.700 0.062 0.000 0.746 33 E HN 0.365 nan 8.360 nan 0.000 0.450 34 K N -0.005 120.361 120.400 -0.057 0.000 2.026 34 K HA -0.093 4.227 4.320 0.001 0.000 0.208 34 K C 1.736 178.315 176.600 -0.035 0.000 1.048 34 K CA 1.387 57.656 56.287 -0.030 0.000 0.929 34 K CB -0.096 32.388 32.500 -0.027 0.000 0.713 34 K HN 0.156 nan 8.250 nan 0.000 0.439 35 N N 0.663 119.324 118.700 -0.066 0.000 2.336 35 N HA -0.008 4.732 4.740 0.001 0.000 0.189 35 N C -0.563 174.925 175.510 -0.036 0.000 1.113 35 N CA 0.295 53.313 53.050 -0.053 0.000 0.858 35 N CB 0.566 39.008 38.487 -0.073 0.000 0.970 35 N HN -0.000 nan 8.380 nan 0.000 0.471 36 K N 1.140 121.500 120.400 -0.066 0.000 3.150 36 K HA -0.196 4.125 4.320 0.001 0.000 0.267 36 K C -0.179 176.472 176.600 0.084 0.000 1.028 36 K CA 0.620 56.925 56.287 0.030 0.000 0.753 36 K CB -2.081 30.494 32.500 0.125 0.000 1.288 36 K HN 0.671 nan 8.250 nan 0.000 0.473 37 Q N -0.932 118.842 119.800 -0.044 0.000 2.359 37 Q HA 0.630 4.970 4.340 0.001 0.000 0.274 37 Q C -1.006 175.200 176.000 0.344 0.000 1.074 37 Q CA -1.131 54.810 55.803 0.229 0.000 0.810 37 Q CB 1.741 30.630 28.738 0.251 0.000 1.342 37 Q HN 0.033 nan 8.270 nan 0.000 0.427 38 F N 1.861 122.029 119.950 0.365 0.000 2.415 38 F HA 0.746 5.273 4.527 0.001 0.000 0.348 38 F C -1.181 174.674 175.800 0.092 0.000 1.119 38 F CA -0.974 57.225 58.000 0.331 0.000 1.069 38 F CB 1.516 40.721 39.000 0.341 0.000 1.124 38 F HN 0.799 nan 8.300 nan 0.000 0.472 39 A N 7.605 130.088 122.820 -0.562 0.000 2.318 39 A HA 0.748 5.069 4.320 0.001 0.000 0.324 39 A C -1.020 175.897 177.584 -1.111 0.000 1.170 39 A CA -0.605 50.762 52.037 -1.116 0.000 0.810 39 A CB 0.376 18.581 19.000 -1.324 0.000 1.198 39 A HN 0.727 nan 8.150 nan 0.000 0.484 40 I N 3.093 123.066 120.570 -0.996 0.000 2.382 40 I HA 0.257 4.427 4.170 0.001 0.000 0.285 40 I C -0.924 174.877 176.117 -0.527 0.000 1.007 40 I CA -0.587 60.299 61.300 -0.691 0.000 1.142 40 I CB 1.701 39.382 38.000 -0.531 0.000 1.289 40 I HN 0.540 nan 8.210 nan 0.000 0.453 41 L N 8.498 129.477 121.223 -0.407 0.000 2.276 41 L HA 0.491 4.831 4.340 0.001 0.000 0.286 41 L C -0.521 176.209 176.870 -0.233 0.000 1.024 41 L CA -0.251 54.384 54.840 -0.342 0.000 0.826 41 L CB 0.644 42.532 42.059 -0.285 0.000 1.211 41 L HN 0.336 nan 8.230 nan 0.000 0.422 42 I N 7.128 127.571 120.570 -0.212 0.000 2.308 42 I HA 0.105 4.276 4.170 0.001 0.000 0.293 42 I C 1.144 177.214 176.117 -0.077 0.000 1.078 42 I CA 0.250 61.473 61.300 -0.129 0.000 1.292 42 I CB 0.530 38.470 38.000 -0.100 0.000 1.423 42 I HN 0.749 nan 8.210 nan 0.000 0.493 43 I N 5.103 125.619 120.570 -0.090 0.000 2.272 43 I HA -0.092 4.078 4.170 0.001 0.000 0.235 43 I C 0.947 177.090 176.117 0.044 0.000 1.071 43 I CA 0.787 62.050 61.300 -0.063 0.000 1.374 43 I CB 0.100 38.003 38.000 -0.161 0.000 1.121 43 I HN 0.630 nan 8.210 nan 0.000 0.420 44 Q N 0.188 119.994 119.800 0.010 0.000 2.534 44 Q HA 0.602 4.943 4.340 0.001 0.000 0.290 44 Q C -1.517 174.600 176.000 0.196 0.000 0.991 44 Q CA -0.788 55.103 55.803 0.148 0.000 0.783 44 Q CB 2.511 31.309 28.738 0.100 0.000 1.470 44 Q HN 0.142 nan 8.270 nan 0.000 0.406 45 L N 1.356 122.762 121.223 0.304 0.000 2.346 45 L HA 0.701 5.041 4.340 0.001 0.000 0.276 45 L C -0.784 176.269 176.870 0.305 0.000 1.006 45 L CA -0.701 54.327 54.840 0.313 0.000 0.817 45 L CB 2.219 44.470 42.059 0.319 0.000 1.272 45 L HN 0.820 nan 8.230 nan 0.000 0.421 46 S N 3.037 118.933 115.700 0.326 0.000 2.526 46 S HA 0.336 4.807 4.470 0.001 0.000 0.293 46 S C 0.062 174.725 174.600 0.105 0.000 1.092 46 S CA -0.489 57.830 58.200 0.198 0.000 0.980 46 S CB 0.987 64.264 63.200 0.128 0.000 1.048 46 S HN 0.808 nan 8.310 nan 0.000 0.483 47 N N 1.971 120.705 118.700 0.057 0.000 2.754 47 N HA -0.159 4.581 4.740 0.001 0.000 0.248 47 N C 0.453 175.994 175.510 0.053 0.000 1.093 47 N CA 0.525 53.595 53.050 0.034 0.000 0.699 47 N CB -0.825 37.664 38.487 0.004 0.000 1.016 47 N HN 0.642 nan 8.380 nan 0.000 0.552 48 L N 1.108 122.374 121.223 0.072 0.000 2.265 48 L HA -0.075 4.266 4.340 0.001 0.000 0.215 48 L C 2.290 179.191 176.870 0.051 0.000 1.117 48 L CA 2.396 57.281 54.840 0.075 0.000 0.782 48 L CB -0.613 41.502 42.059 0.092 0.000 0.914 48 L HN 0.475 nan 8.230 nan 0.000 0.441 49 S N -0.724 115.000 115.700 0.039 0.000 2.440 49 S HA -0.157 4.313 4.470 0.001 0.000 0.238 49 S C 2.098 176.712 174.600 0.024 0.000 1.010 49 S CA 0.808 59.025 58.200 0.028 0.000 0.972 49 S CB -0.954 62.258 63.200 0.019 0.000 0.774 49 S HN 0.539 nan 8.310 nan 0.000 0.501 50 A N 1.199 124.035 122.820 0.026 0.000 2.015 50 A HA 0.232 4.552 4.320 0.001 0.000 0.219 50 A C 2.173 179.772 177.584 0.025 0.000 1.163 50 A CA 1.186 53.236 52.037 0.022 0.000 0.646 50 A CB -0.435 18.578 19.000 0.021 0.000 0.806 50 A HN 0.574 nan 8.150 nan 0.000 0.448 51 L N -2.177 119.065 121.223 0.032 0.000 2.435 51 L HA 0.326 4.667 4.340 0.001 0.000 0.195 51 L C 0.837 177.725 176.870 0.029 0.000 1.072 51 L CA 0.106 54.965 54.840 0.031 0.000 0.833 51 L CB 0.106 42.188 42.059 0.038 0.000 1.081 51 L HN 0.261 nan 8.230 nan 0.000 0.485 52 L N 1.061 122.305 121.223 0.034 0.000 2.352 52 L HA 0.151 4.491 4.340 0.001 0.000 0.272 52 L C 0.857 177.743 176.870 0.026 0.000 1.109 52 L CA -0.051 54.808 54.840 0.031 0.000 0.952 52 L CB 0.844 42.927 42.059 0.040 0.000 1.314 52 L HN 0.276 nan 8.230 nan 0.000 0.427 53 Q N 1.231 121.043 119.800 0.020 0.000 2.137 53 Q HA -0.119 4.222 4.340 0.001 0.000 0.198 53 Q C 0.607 176.615 176.000 0.014 0.000 0.960 53 Q CA 1.174 56.986 55.803 0.016 0.000 0.847 53 Q CB 0.103 28.849 28.738 0.013 0.000 0.915 53 Q HN 0.690 nan 8.270 nan 0.000 0.448 54 Q N 1.622 121.430 119.800 0.014 0.000 2.380 54 Q HA 0.039 4.380 4.340 0.001 0.000 0.254 54 Q C -0.721 175.286 176.000 0.012 0.000 0.927 54 Q CA -0.149 55.660 55.803 0.011 0.000 0.950 54 Q CB -0.242 28.502 28.738 0.010 0.000 1.206 54 Q HN 0.326 nan 8.270 nan 0.000 0.414 55 Q N 1.577 121.386 119.800 0.014 0.000 2.549 55 Q HA -0.191 4.150 4.340 0.001 0.000 0.347 55 Q C 0.419 176.425 176.000 0.010 0.000 1.081 55 Q CA 1.149 56.961 55.803 0.015 0.000 1.093 55 Q CB 0.273 29.020 28.738 0.014 0.000 1.067 55 Q HN 0.485 nan 8.270 nan 0.000 0.398 56 D N 0.487 120.893 120.400 0.010 0.000 2.092 56 D HA -0.113 4.528 4.640 0.001 0.000 0.775 56 D C -0.533 175.768 176.300 0.002 0.000 0.464 56 D CA 0.286 54.289 54.000 0.004 0.000 1.291 56 D CB 0.139 40.940 40.800 0.001 0.000 1.165 56 D HN 0.657 nan 8.370 nan 0.000 0.355 57 Q N 0.933 120.737 119.800 0.006 0.000 2.385 57 Q HA 0.531 4.871 4.340 0.001 0.000 0.262 57 Q C -0.243 175.767 176.000 0.017 0.000 1.050 57 Q CA -1.001 54.804 55.803 0.004 0.000 0.903 57 Q CB 1.415 30.152 28.738 -0.002 0.000 1.325 57 Q HN -0.209 nan 8.270 nan 0.000 0.485 58 K N 0.594 121.004 120.400 0.018 0.000 2.355 58 K HA 0.359 4.679 4.320 0.001 0.000 0.270 58 K C -0.550 176.090 176.600 0.066 0.000 1.003 58 K CA -0.178 56.133 56.287 0.040 0.000 0.957 58 K CB 0.908 33.430 32.500 0.037 0.000 0.939 58 K HN 0.444 nan 8.250 nan 0.000 0.482 59 V N 2.033 122.012 119.914 0.109 0.000 2.876 59 V HA 0.380 4.501 4.120 0.001 0.000 0.312 59 V C -0.698 175.537 176.094 0.235 0.000 1.085 59 V CA -1.045 61.346 62.300 0.152 0.000 0.945 59 V CB 2.124 34.053 31.823 0.178 0.000 1.017 59 V HN 1.035 nan 8.190 nan 0.000 0.428 60 N N 2.123 120.920 118.700 0.160 0.000 2.591 60 N HA 0.606 5.346 4.740 0.001 0.000 0.263 60 N C -1.751 173.717 175.510 -0.071 0.000 1.308 60 N CA -0.868 52.244 53.050 0.104 0.000 0.837 60 N CB 1.577 40.127 38.487 0.106 0.000 1.548 60 N HN 0.346 nan 8.380 nan 0.000 0.493 61 I N 0.297 120.715 120.570 -0.254 0.000 2.339 61 I HA 0.379 4.550 4.170 0.001 0.000 0.290 61 I C 0.287 176.320 176.117 -0.140 0.000 0.994 61 I CA -0.385 60.766 61.300 -0.249 0.000 1.191 61 I CB 0.976 38.716 38.000 -0.432 0.000 1.343 61 I HN 0.637 nan 8.210 nan 0.000 0.458 62 R N 5.015 125.454 120.500 -0.101 0.000 2.254 62 R HA 0.641 4.981 4.340 0.001 0.000 0.318 62 R C -1.253 174.989 176.300 -0.097 0.000 1.031 62 R CA -0.363 55.684 56.100 -0.089 0.000 0.905 62 R CB 1.164 31.427 30.300 -0.062 0.000 1.050 62 R HN 0.459 nan 8.270 nan 0.000 0.456 63 V N 3.061 122.906 119.914 -0.115 0.000 2.540 63 V HA 0.738 4.859 4.120 0.001 0.000 0.302 63 V C -0.595 175.495 176.094 -0.007 0.000 1.035 63 V CA -0.802 61.452 62.300 -0.077 0.000 0.873 63 V CB 1.706 33.451 31.823 -0.130 0.000 0.992 63 V HN 0.918 nan 8.190 nan 0.000 0.428 64 A N 3.720 126.543 122.820 0.005 0.000 2.422 64 A HA 0.815 5.135 4.320 0.001 0.000 0.302 64 A C -1.083 176.529 177.584 0.047 0.000 1.041 64 A CA -0.529 51.515 52.037 0.011 0.000 0.708 64 A CB 2.014 20.991 19.000 -0.040 0.000 1.257 64 A HN 0.667 nan 8.150 nan 0.000 0.414 65 V N 4.115 124.080 119.914 0.085 0.000 2.288 65 V HA 0.288 4.408 4.120 0.001 0.000 0.266 65 V C -0.206 175.900 176.094 0.020 0.000 1.048 65 V CA 0.033 62.389 62.300 0.095 0.000 0.842 65 V CB -0.021 31.922 31.823 0.200 0.000 1.064 65 V HN 0.691 nan 8.190 nan 0.000 0.472 66 L N 6.546 127.762 121.223 -0.011 0.000 2.325 66 L HA 0.538 4.879 4.340 0.001 0.000 0.279 66 L C -2.418 174.424 176.870 -0.046 0.000 1.054 66 L CA -1.960 52.861 54.840 -0.032 0.000 0.804 66 L CB 1.566 43.603 42.059 -0.036 0.000 1.200 66 L HN 0.325 nan 8.230 nan 0.000 0.436 67 P HA 0.044 nan 4.420 nan 0.000 0.275 67 P C -1.008 176.271 177.300 -0.034 0.000 1.227 67 P CA -0.413 62.664 63.100 -0.039 0.000 0.781 67 P CB 0.754 32.431 31.700 -0.038 0.000 0.906 68 c N 3.583 122.162 118.600 -0.036 0.000 2.239 68 c HA 0.251 4.821 4.570 0.001 0.000 0.323 68 c C 1.756 175.822 174.090 -0.040 0.000 1.205 68 c CA 0.024 56.329 56.329 -0.039 0.000 1.584 68 c CB -1.278 41.196 42.510 -0.059 0.000 2.201 68 c HN 0.700 nan 8.230 nan 0.000 0.475 69 S N 2.611 118.293 115.700 -0.030 0.000 2.555 69 S HA 0.019 4.489 4.470 0.001 0.000 0.230 69 S C 0.283 174.865 174.600 -0.031 0.000 0.978 69 S CA 0.556 58.740 58.200 -0.027 0.000 0.934 69 S CB -0.150 63.040 63.200 -0.017 0.000 0.766 69 S HN 0.906 nan 8.310 nan 0.000 0.533 70 E N -0.174 120.001 120.200 -0.042 0.000 2.454 70 E HA 0.326 4.676 4.350 0.001 0.000 0.315 70 E C -0.090 176.458 176.600 -0.086 0.000 0.907 70 E CA -0.139 56.231 56.400 -0.051 0.000 0.797 70 E CB 0.924 30.604 29.700 -0.034 0.000 1.396 70 E HN 0.073 nan 8.360 nan 0.000 0.389 71 S N 1.393 117.035 115.700 -0.097 0.000 2.392 71 S HA -0.244 4.226 4.470 0.001 0.000 0.232 71 S C 1.922 176.408 174.600 -0.189 0.000 1.041 71 S CA 2.187 60.302 58.200 -0.142 0.000 1.026 71 S CB -0.379 62.754 63.200 -0.111 0.000 0.845 71 S HN 0.822 nan 8.310 nan 0.000 0.465 72 T N 0.099 114.575 114.554 -0.130 0.000 2.881 72 T HA -0.110 4.241 4.350 0.001 0.000 0.270 72 T C 1.725 176.333 174.700 -0.155 0.000 1.068 72 T CA 1.742 63.769 62.100 -0.122 0.000 1.131 72 T CB -0.665 68.169 68.868 -0.056 0.000 0.871 72 T HN 0.612 nan 8.240 nan 0.000 0.479 73 T N -1.774 112.687 114.554 -0.154 0.000 2.959 73 T HA 0.176 4.526 4.350 0.001 0.000 0.254 73 T C 1.564 176.144 174.700 -0.201 0.000 1.003 73 T CA 0.263 62.299 62.100 -0.107 0.000 0.950 73 T CB -0.447 68.436 68.868 0.024 0.000 1.090 73 T HN 0.660 nan 8.240 nan 0.000 0.503 74 c N 1.502 119.921 118.600 -0.302 0.000 3.098 74 c HA 0.732 5.302 4.570 0.001 0.000 0.265 74 c C -0.116 173.727 174.090 -0.412 0.000 1.572 74 c CA -1.297 54.888 56.329 -0.240 0.000 1.788 74 c CB -1.533 40.965 42.510 -0.019 0.000 2.982 74 c HN 0.445 nan 8.230 nan 0.000 0.532 75 L N 1.125 121.863 121.223 -0.809 0.000 2.409 75 L HA 0.789 5.130 4.340 0.001 0.000 0.272 75 L C -0.994 175.323 176.870 -0.922 0.000 0.980 75 L CA -0.200 54.289 54.840 -0.584 0.000 0.826 75 L CB 1.719 43.583 42.059 -0.326 0.000 1.268 75 L HN 0.110 nan 8.230 nan 0.000 0.407 76 F N 0.971 120.720 119.950 -0.334 0.000 2.675 76 F HA 0.752 5.279 4.527 0.000 0.000 0.324 76 F C -0.231 175.283 175.800 -0.478 0.000 1.106 76 F CA -0.938 56.736 58.000 -0.545 0.000 0.970 76 F CB 1.921 40.160 39.000 -1.267 0.000 1.385 76 F HN 0.292 nan 8.300 nan 0.000 0.489 77 R N 0.301 120.671 120.500 -0.217 0.000 2.536 77 R HA 0.436 4.776 4.340 0.001 0.000 0.269 77 R C -1.064 175.315 176.300 0.131 0.000 1.113 77 R CA -0.487 55.571 56.100 -0.070 0.000 0.948 77 R CB 1.924 32.216 30.300 -0.013 0.000 1.237 77 R HN 0.929 nan 8.270 nan 0.000 0.441 78 T N 0.578 115.248 114.554 0.193 0.000 2.754 78 T HA 0.362 4.712 4.350 0.001 0.000 0.286 78 T C 0.503 175.349 174.700 0.244 0.000 0.997 78 T CA -0.598 61.697 62.100 0.324 0.000 0.982 78 T CB 0.691 69.631 68.868 0.119 0.000 1.027 78 T HN 0.538 nan 8.240 nan 0.000 0.529 79 R N 1.177 121.839 120.500 0.269 0.000 2.679 79 R HA 0.356 4.697 4.340 0.001 0.000 0.269 79 R C -2.364 174.084 176.300 0.248 0.000 1.076 79 R CA -1.458 54.769 56.100 0.211 0.000 1.160 79 R CB -0.062 30.337 30.300 0.165 0.000 1.054 79 R HN 0.504 nan 8.270 nan 0.000 0.507 80 P HA 0.193 nan 4.420 nan 0.000 0.278 80 P C -0.920 176.455 177.300 0.126 0.000 1.238 80 P CA -0.022 63.175 63.100 0.162 0.000 0.794 80 P CB 0.732 32.495 31.700 0.104 0.000 0.955 81 L N 1.781 123.073 121.223 0.115 0.000 2.445 81 L HA 0.364 4.704 4.340 0.001 0.000 0.262 81 L C -0.294 176.582 176.870 0.009 0.000 0.974 81 L CA -1.014 53.825 54.840 -0.002 0.000 0.822 81 L CB 2.213 44.156 42.059 -0.192 0.000 1.339 81 L HN 0.210 nan 8.230 nan 0.000 0.409 82 D N 2.110 122.499 120.400 -0.018 0.000 2.455 82 D HA 0.200 4.840 4.640 0.001 0.000 0.241 82 D C 0.290 176.588 176.300 -0.003 0.000 1.138 82 D CA 0.163 54.160 54.000 -0.006 0.000 0.877 82 D CB 1.604 42.396 40.800 -0.014 0.000 1.187 82 D HN 0.584 nan 8.370 nan 0.000 0.451 83 A N 2.319 125.150 122.820 0.018 0.000 2.561 83 A HA 0.308 4.629 4.320 0.001 0.000 0.234 83 A C 0.517 178.109 177.584 0.014 0.000 1.055 83 A CA 0.386 52.440 52.037 0.029 0.000 0.756 83 A CB 0.354 19.374 19.000 0.033 0.000 0.986 83 A HN 0.403 nan 8.150 nan 0.000 0.505 84 S N 0.042 115.754 115.700 0.021 0.000 2.567 84 S HA 0.356 4.827 4.470 0.001 0.000 0.270 84 S C 0.307 174.926 174.600 0.031 0.000 1.152 84 S CA 0.015 58.223 58.200 0.013 0.000 0.835 84 S CB 1.441 64.636 63.200 -0.008 0.000 1.115 84 S HN 0.754 nan 8.310 nan 0.000 0.459 85 D N 1.179 121.596 120.400 0.028 0.000 2.144 85 D HA 0.071 4.711 4.640 0.001 0.000 0.199 85 D C 0.327 176.661 176.300 0.056 0.000 0.984 85 D CA 1.507 55.530 54.000 0.038 0.000 0.834 85 D CB 0.254 41.069 40.800 0.025 0.000 0.955 85 D HN 0.469 nan 8.370 nan 0.000 0.465 86 T N 0.373 114.956 114.554 0.048 0.000 2.786 86 T HA 0.508 4.859 4.350 0.001 0.000 0.283 86 T C -1.007 173.718 174.700 0.040 0.000 0.992 86 T CA -0.600 61.542 62.100 0.069 0.000 0.954 86 T CB 1.633 70.537 68.868 0.061 0.000 0.934 86 T HN -0.095 nan 8.240 nan 0.000 0.440 87 L N 4.660 125.919 121.223 0.060 0.000 2.381 87 L HA 0.634 4.974 4.340 0.001 0.000 0.274 87 L C -0.907 175.917 176.870 -0.076 0.000 0.988 87 L CA -0.626 54.181 54.840 -0.056 0.000 0.824 87 L CB 1.954 43.981 42.059 -0.053 0.000 1.263 87 L HN 0.421 nan 8.230 nan 0.000 0.410 88 V N 5.595 125.396 119.914 -0.189 0.000 2.370 88 V HA 0.309 4.429 4.120 0.001 0.000 0.279 88 V C 0.284 176.201 176.094 -0.294 0.000 1.029 88 V CA 0.045 62.272 62.300 -0.123 0.000 0.870 88 V CB 1.077 32.858 31.823 -0.072 0.000 0.984 88 V HN 0.701 nan 8.190 nan 0.000 0.451 89 F N 1.064 120.997 119.950 -0.029 0.000 2.453 89 F HA 0.210 4.737 4.527 0.000 0.000 0.284 89 F C 1.546 177.300 175.800 -0.077 0.000 1.065 89 F CA 0.058 58.035 58.000 -0.039 0.000 1.411 89 F CB -0.108 38.874 39.000 -0.030 0.000 1.131 89 F HN 0.583 nan 8.300 nan 0.000 0.582 90 N N 1.393 120.143 118.700 0.084 0.000 2.716 90 N HA -0.218 4.523 4.740 0.001 0.000 0.250 90 N C -0.730 174.728 175.510 -0.086 0.000 1.033 90 N CA 0.186 53.219 53.050 -0.027 0.000 0.727 90 N CB -0.894 37.571 38.487 -0.037 0.000 0.950 90 N HN 0.447 nan 8.380 nan 0.000 0.541 91 E N 0.573 120.695 120.200 -0.129 0.000 2.166 91 E HA 0.444 4.795 4.350 0.001 0.000 0.275 91 E C -0.702 175.523 176.600 -0.624 0.000 0.941 91 E CA -0.553 55.642 56.400 -0.341 0.000 0.784 91 E CB 2.624 32.124 29.700 -0.334 0.000 1.115 91 E HN 0.029 nan 8.360 nan 0.000 0.399 92 V N 4.577 124.074 119.914 -0.694 0.000 2.581 92 V HA 0.554 4.674 4.120 0.001 0.000 0.303 92 V C -1.502 173.959 176.094 -1.055 0.000 1.041 92 V CA -0.406 61.423 62.300 -0.785 0.000 0.907 92 V CB 0.771 32.276 31.823 -0.531 0.000 0.994 92 V HN 0.479 nan 8.190 nan 0.000 0.442 93 F N 4.464 123.999 119.950 -0.692 0.000 2.551 93 F HA 0.671 5.198 4.527 0.000 0.000 0.316 93 F C -0.681 174.593 175.800 -0.877 0.000 1.089 93 F CA -0.784 56.734 58.000 -0.804 0.000 0.915 93 F CB 1.646 39.835 39.000 -1.351 0.000 1.186 93 F HN 0.454 nan 8.300 nan 0.000 0.456 94 W N 1.780 122.993 121.300 -0.145 0.000 2.689 94 W HA 0.816 5.477 4.660 0.001 0.000 0.340 94 W C -1.346 175.276 176.519 0.172 0.000 1.060 94 W CA -0.982 56.350 57.345 -0.022 0.000 1.218 94 W CB 1.835 31.306 29.460 0.019 0.000 1.410 94 W HN 0.170 nan 8.180 nan 0.000 0.528 95 V N 2.417 122.615 119.914 0.473 0.000 2.612 95 V HA 0.336 4.457 4.120 0.001 0.000 0.301 95 V C -0.095 176.245 176.094 0.410 0.000 1.059 95 V CA -0.945 61.636 62.300 0.468 0.000 0.886 95 V CB 1.288 33.419 31.823 0.514 0.000 1.007 95 V HN 0.617 nan 8.190 nan 0.000 0.426 99 Y N 2.031 122.249 120.300 -0.137 0.000 2.163 99 Y HA 0.206 4.757 4.550 0.001 0.000 0.288 99 Y C -1.335 174.416 175.900 -0.249 0.000 1.136 99 Y CA 1.805 59.633 58.100 -0.453 0.000 1.147 99 Y CB -1.491 36.800 38.460 -0.281 0.000 0.987 99 Y HN 0.545 nan 8.280 nan 0.000 0.509 100 P HA -0.198 nan 4.420 nan 0.000 0.216 100 P C 1.408 178.566 177.300 -0.236 0.000 1.150 100 P CA 2.479 65.437 63.100 -0.237 0.000 0.837 100 P CB -0.274 31.392 31.700 -0.057 0.000 0.786 101 A N -0.482 122.224 122.820 -0.189 0.000 1.855 101 A HA -0.180 4.141 4.320 0.001 0.000 0.215 101 A C 2.153 179.588 177.584 -0.247 0.000 1.191 101 A CA 1.595 53.538 52.037 -0.156 0.000 0.613 101 A CB -1.697 17.253 19.000 -0.083 0.000 0.829 101 A HN 0.180 nan 8.150 nan 0.000 0.442 102 L N -0.782 120.217 121.223 -0.374 0.000 2.012 102 L HA -0.223 4.118 4.340 0.001 0.000 0.210 102 L C 2.326 178.903 176.870 -0.489 0.000 1.073 102 L CA 2.983 57.517 54.840 -0.510 0.000 0.748 102 L CB -0.908 40.700 42.059 -0.752 0.000 0.891 102 L HN 0.596 nan 8.230 nan 0.000 0.431 103 H N -0.194 118.454 119.070 -0.702 0.000 2.460 103 H HA -0.213 4.343 4.556 0.001 0.000 0.297 103 H C 2.063 177.194 175.328 -0.328 0.000 1.103 103 H CA 2.114 57.812 56.048 -0.583 0.000 1.292 103 H CB 0.026 29.335 29.762 -0.755 0.000 1.376 103 H HN 0.737 nan 8.280 nan 0.000 0.531 104 Q N -0.474 119.164 119.800 -0.271 0.000 2.392 104 Q HA 0.068 4.409 4.340 0.001 0.000 0.203 104 Q C 0.147 176.029 176.000 -0.197 0.000 0.917 104 Q CA -0.151 55.522 55.803 -0.216 0.000 0.939 104 Q CB 0.490 29.151 28.738 -0.128 0.000 1.063 104 Q HN 0.062 nan 8.270 nan 0.000 0.516 105 K N 1.509 121.778 120.400 -0.219 0.000 2.149 105 K HA 0.311 4.631 4.320 0.001 0.000 0.245 105 K C -0.339 176.174 176.600 -0.146 0.000 1.024 105 K CA 0.014 56.201 56.287 -0.166 0.000 0.899 105 K CB 0.991 33.388 32.500 -0.172 0.000 1.038 105 K HN -0.073 nan 8.250 nan 0.000 0.496 106 T N 1.255 115.751 114.554 -0.096 0.000 2.886 106 T HA 0.344 4.695 4.350 0.001 0.000 0.292 106 T C -1.056 173.616 174.700 -0.047 0.000 1.012 106 T CA -0.660 61.395 62.100 -0.076 0.000 0.982 106 T CB 1.210 70.039 68.868 -0.065 0.000 1.018 106 T HN 0.266 nan 8.240 nan 0.000 0.451 107 L N 3.817 125.012 121.223 -0.047 0.000 2.272 107 L HA 0.723 5.063 4.340 0.001 0.000 0.289 107 L C -0.196 176.633 176.870 -0.068 0.000 1.032 107 L CA -0.500 54.322 54.840 -0.030 0.000 0.810 107 L CB 0.745 42.787 42.059 -0.028 0.000 1.205 107 L HN 0.457 nan 8.230 nan 0.000 0.422 108 R N 4.580 125.050 120.500 -0.050 0.000 2.295 108 R HA 0.710 5.050 4.340 0.001 0.000 0.324 108 R C -1.526 174.735 176.300 -0.065 0.000 0.968 108 R CA -0.538 55.528 56.100 -0.058 0.000 0.837 108 R CB 1.144 31.418 30.300 -0.044 0.000 1.133 108 R HN 0.509 nan 8.270 nan 0.000 0.450 109 V N 0.478 120.345 119.914 -0.079 0.000 2.680 109 V HA 0.717 4.837 4.120 0.001 0.000 0.309 109 V C -0.980 175.080 176.094 -0.056 0.000 1.052 109 V CA -0.741 61.512 62.300 -0.079 0.000 0.908 109 V CB 2.317 34.078 31.823 -0.104 0.000 1.001 109 V HN 0.757 nan 8.190 nan 0.000 0.431 110 D N 2.107 122.474 120.400 -0.055 0.000 2.934 110 D HA 0.369 5.009 4.640 0.001 0.000 0.230 110 D C -1.335 174.941 176.300 -0.040 0.000 1.204 110 D CA -0.303 53.676 54.000 -0.035 0.000 0.873 110 D CB 3.016 43.798 40.800 -0.029 0.000 1.645 110 D HN 0.671 nan 8.370 nan 0.000 0.502 111 V N 2.122 122.026 119.914 -0.017 0.000 2.383 111 V HA 0.442 4.563 4.120 0.001 0.000 0.275 111 V C -0.648 175.452 176.094 0.009 0.000 1.036 111 V CA 0.072 62.367 62.300 -0.007 0.000 0.889 111 V CB 0.307 32.146 31.823 0.027 0.000 0.985 111 V HN 0.693 nan 8.190 nan 0.000 0.459 112 c N 4.456 123.063 118.600 0.012 0.000 2.779 112 c HA 0.861 5.432 4.570 0.001 0.000 0.314 112 c C 0.211 174.325 174.090 0.040 0.000 1.231 112 c CA -0.517 55.825 56.329 0.021 0.000 1.652 112 c CB 1.614 44.131 42.510 0.011 0.000 2.198 112 c HN 0.954 nan 8.230 nan 0.000 0.483 113 T N 0.259 114.835 114.554 0.036 0.000 2.906 113 T HA 0.734 5.085 4.350 0.001 0.000 0.295 113 T C -1.041 173.677 174.700 0.030 0.000 1.075 113 T CA -0.031 62.093 62.100 0.040 0.000 1.005 113 T CB 1.634 70.525 68.868 0.038 0.000 1.136 113 T HN 0.756 nan 8.240 nan 0.000 0.498 114 T N 3.473 118.041 114.554 0.025 0.000 2.841 114 T HA 0.500 4.851 4.350 0.001 0.000 0.285 114 T C -0.720 173.970 174.700 -0.016 0.000 0.991 114 T CA -0.832 61.275 62.100 0.012 0.000 0.966 114 T CB 1.185 70.064 68.868 0.019 0.000 0.962 114 T HN 0.802 nan 8.240 nan 0.000 0.438 115 D N 1.444 121.832 120.400 -0.021 0.000 2.433 115 D HA 0.213 4.853 4.640 0.001 0.000 0.255 115 D C 1.259 177.505 176.300 -0.089 0.000 1.226 115 D CA -0.855 53.123 54.000 -0.036 0.000 1.015 115 D CB 0.795 41.585 40.800 -0.017 0.000 1.091 115 D HN 0.270 nan 8.370 nan 0.000 0.527 116 R N -0.486 119.963 120.500 -0.084 0.000 2.159 116 R HA -0.068 4.272 4.340 0.001 0.000 0.237 116 R C 1.473 177.682 176.300 -0.152 0.000 1.131 116 R CA 1.082 57.106 56.100 -0.126 0.000 0.982 116 R CB -0.380 29.880 30.300 -0.067 0.000 0.868 116 R HN 0.359 nan 8.270 nan 0.000 0.453 117 S N -0.441 115.220 115.700 -0.065 0.000 2.603 117 S HA 0.025 4.495 4.470 0.001 0.000 0.220 117 S C -0.074 174.594 174.600 0.114 0.000 0.967 117 S CA -0.001 58.212 58.200 0.022 0.000 0.920 117 S CB -0.075 63.147 63.200 0.037 0.000 0.773 117 S HN 0.406 nan 8.310 nan 0.000 0.529 118 H N -1.362 117.715 119.070 0.012 0.000 3.257 118 H HA -0.140 4.417 4.556 0.001 0.000 0.222 118 H C -0.204 175.131 175.328 0.011 0.000 1.143 118 H CA 0.477 56.533 56.048 0.013 0.000 1.152 118 H CB -1.582 28.186 29.762 0.011 0.000 1.188 118 H HN 0.323 nan 8.280 nan 0.000 0.315 119 L N 2.477 123.749 121.223 0.082 0.000 2.319 119 L HA 0.298 4.638 4.340 0.001 0.000 0.280 119 L C 0.729 177.623 176.870 0.040 0.000 1.099 119 L CA 0.355 55.228 54.840 0.056 0.000 0.828 119 L CB 0.867 42.948 42.059 0.036 0.000 1.150 119 L HN 0.241 nan 8.230 nan 0.000 0.442 120 E N 4.381 124.604 120.200 0.039 0.000 2.214 120 E HA 0.385 4.736 4.350 0.001 0.000 0.274 120 E C -1.225 175.387 176.600 0.021 0.000 0.977 120 E CA -0.565 55.853 56.400 0.030 0.000 0.827 120 E CB 1.042 30.760 29.700 0.031 0.000 1.130 120 E HN 0.712 nan 8.360 nan 0.000 0.394 121 E N 3.169 123.381 120.200 0.019 0.000 2.291 121 E HA 0.272 4.622 4.350 0.001 0.000 0.276 121 E C -1.793 174.816 176.600 0.015 0.000 0.896 121 E CA -0.783 55.626 56.400 0.015 0.000 0.774 121 E CB 1.171 30.880 29.700 0.015 0.000 1.227 121 E HN 0.564 nan 8.360 nan 0.000 0.413 122 c N 5.491 124.097 118.600 0.010 0.000 2.285 122 c HA 0.324 4.895 4.570 0.001 0.000 0.335 122 c C 1.690 175.786 174.090 0.011 0.000 1.267 122 c CA -0.521 55.813 56.329 0.008 0.000 1.762 122 c CB -0.441 42.069 42.510 0.000 0.000 2.365 122 c HN 0.775 nan 8.230 nan 0.000 0.527 123 L N 2.670 123.903 121.223 0.016 0.000 2.446 123 L HA 0.336 4.676 4.340 0.001 0.000 0.219 123 L C 1.214 178.095 176.870 0.019 0.000 1.116 123 L CA 0.519 55.370 54.840 0.019 0.000 0.844 123 L CB -0.540 41.535 42.059 0.026 0.000 0.970 123 L HN 0.898 nan 8.230 nan 0.000 0.457 124 G N -1.137 107.673 108.800 0.017 0.000 2.355 124 G HA2 0.490 4.450 3.960 0.001 0.000 0.296 124 G HA3 0.490 4.450 3.960 0.001 0.000 0.296 124 G C -1.247 173.662 174.900 0.015 0.000 1.507 124 G CA -0.051 45.060 45.100 0.019 0.000 0.823 124 G HN 0.127 nan 8.290 nan 0.000 0.569 125 G N -1.431 107.378 108.800 0.015 0.000 2.561 125 G HA2 1.040 5.001 3.960 0.001 0.000 0.310 125 G HA3 1.040 5.001 3.960 0.001 0.000 0.310 125 G C -1.082 173.825 174.900 0.012 0.000 1.292 125 G CA 0.485 45.589 45.100 0.007 0.000 0.811 125 G HN 2.209 nan 8.290 nan 0.000 0.482 126 A N -0.680 122.136 122.820 -0.007 0.000 2.594 126 A HA 0.770 5.091 4.320 0.001 0.000 0.295 126 A C -1.040 176.517 177.584 -0.045 0.000 1.071 126 A CA -0.424 51.610 52.037 -0.005 0.000 0.685 126 A CB 1.681 20.697 19.000 0.027 0.000 1.285 126 A HN 1.212 nan 8.150 nan 0.000 0.405 127 Q N 1.338 121.118 119.800 -0.033 0.000 2.348 127 Q HA 0.737 5.078 4.340 0.001 0.000 0.265 127 Q C -1.399 174.564 176.000 -0.061 0.000 0.998 127 Q CA -0.336 55.437 55.803 -0.051 0.000 0.831 127 Q CB 1.256 29.975 28.738 -0.031 0.000 1.251 127 Q HN 0.560 nan 8.270 nan 0.000 0.456 128 I N 2.124 122.625 120.570 -0.115 0.000 2.354 128 I HA 0.234 4.404 4.170 0.001 0.000 0.292 128 I C 0.093 176.166 176.117 -0.073 0.000 0.989 128 I CA -0.799 60.424 61.300 -0.128 0.000 1.188 128 I CB 1.978 39.765 38.000 -0.355 0.000 1.342 128 I HN 0.676 nan 8.210 nan 0.000 0.457 129 S N 5.852 121.533 115.700 -0.032 0.000 2.549 129 S HA 0.353 4.824 4.470 0.001 0.000 0.279 129 S C 0.644 175.211 174.600 -0.055 0.000 1.321 129 S CA -0.365 57.802 58.200 -0.055 0.000 1.054 129 S CB 0.529 63.701 63.200 -0.047 0.000 0.899 129 S HN 0.583 nan 8.310 nan 0.000 0.497 130 L N 4.269 125.424 121.223 -0.114 0.000 2.728 130 L HA 0.293 4.634 4.340 0.001 0.000 0.238 130 L C 2.151 178.911 176.870 -0.184 0.000 1.143 130 L CA 0.077 54.844 54.840 -0.123 0.000 0.937 130 L CB -0.390 41.549 42.059 -0.201 0.000 1.225 130 L HN 0.819 nan 8.230 nan 0.000 0.507 131 A N 0.195 122.867 122.820 -0.246 0.000 2.172 131 A HA -0.120 4.200 4.320 0.001 0.000 0.216 131 A C 1.884 179.433 177.584 -0.057 0.000 1.154 131 A CA 1.155 52.945 52.037 -0.412 0.000 0.701 131 A CB -0.186 18.553 19.000 -0.435 0.000 0.789 131 A HN 0.490 nan 8.150 nan 0.000 0.465 132 E N -0.418 119.793 120.200 0.019 0.000 2.481 132 E HA 0.139 4.490 4.350 0.001 0.000 0.198 132 E C -0.516 176.166 176.600 0.136 0.000 1.027 132 E CA -0.321 56.138 56.400 0.099 0.000 0.900 132 E CB 0.393 30.141 29.700 0.080 0.000 0.993 132 E HN 0.311 nan 8.360 nan 0.000 0.482 133 V N 2.494 122.489 119.914 0.135 0.000 2.529 133 V HA -0.080 4.040 4.120 0.001 0.000 0.292 133 V C 0.572 176.814 176.094 0.247 0.000 1.028 133 V CA -0.292 62.117 62.300 0.181 0.000 1.074 133 V CB 0.014 31.928 31.823 0.152 0.000 0.958 133 V HN 0.336 nan 8.190 nan 0.000 0.481 134 C N 6.282 125.705 119.300 0.206 0.000 2.651 134 C HA 0.100 4.561 4.460 0.001 0.000 0.410 134 C C 2.059 177.148 174.990 0.164 0.000 1.372 134 C CA -0.263 58.850 59.018 0.159 0.000 1.707 134 C CB -0.922 26.885 27.740 0.112 0.000 2.501 134 C HN 1.034 nan 8.230 nan 0.000 0.598 135 R N 2.380 122.854 120.500 -0.044 0.000 2.115 135 R HA -0.107 4.233 4.340 0.001 0.000 0.230 135 R C 2.036 178.336 176.300 0.001 0.000 1.111 135 R CA 1.936 57.897 56.100 -0.232 0.000 0.976 135 R CB -0.090 29.615 30.300 -0.992 0.000 0.870 135 R HN 0.866 nan 8.270 nan 0.000 0.445 136 S N -1.330 114.361 115.700 -0.016 0.000 2.555 136 S HA 0.113 4.583 4.470 0.001 0.000 0.230 136 S C 1.389 176.020 174.600 0.052 0.000 0.978 136 S CA 0.480 58.686 58.200 0.010 0.000 0.934 136 S CB 0.384 63.582 63.200 -0.004 0.000 0.766 136 S HN 0.633 nan 8.310 nan 0.000 0.533 137 G N 0.338 109.199 108.800 0.102 0.000 2.213 137 G HA2 -0.228 3.732 3.960 0.001 0.000 0.226 137 G HA3 -0.228 3.732 3.960 0.001 0.000 0.226 137 G C -0.261 174.694 174.900 0.093 0.000 0.992 137 G CA -0.159 45.003 45.100 0.104 0.000 0.632 137 G HN 0.544 nan 8.290 nan 0.000 0.511 138 E N 0.676 120.924 120.200 0.080 0.000 2.452 138 E HA 0.392 4.742 4.350 0.001 0.000 0.261 138 E C 0.712 177.360 176.600 0.080 0.000 0.987 138 E CA 0.109 56.549 56.400 0.067 0.000 0.926 138 E CB 0.435 30.169 29.700 0.057 0.000 0.934 138 E HN 0.507 nan 8.360 nan 0.000 0.452 139 R N 1.814 122.348 120.500 0.057 0.000 2.297 139 R HA 0.290 4.631 4.340 0.001 0.000 0.308 139 R C -0.793 175.533 176.300 0.043 0.000 1.029 139 R CA -0.331 55.797 56.100 0.048 0.000 0.929 139 R CB 0.646 30.956 30.300 0.017 0.000 1.046 139 R HN 0.627 nan 8.270 nan 0.000 0.461 140 S N 2.320 118.052 115.700 0.054 0.000 2.449 140 S HA 0.385 4.856 4.470 0.001 0.000 0.310 140 S C -0.760 173.857 174.600 0.028 0.000 1.096 140 S CA -0.665 57.566 58.200 0.052 0.000 1.095 140 S CB 1.952 65.205 63.200 0.088 0.000 1.007 140 S HN 0.543 nan 8.310 nan 0.000 0.474 141 T N 4.718 119.272 114.554 -0.000 0.000 2.791 141 T HA 0.621 4.971 4.350 0.001 0.000 0.288 141 T C -0.276 174.382 174.700 -0.070 0.000 0.999 141 T CA -0.728 61.343 62.100 -0.047 0.000 0.952 141 T CB 0.669 69.496 68.868 -0.067 0.000 0.938 141 T HN 0.740 nan 8.240 nan 0.000 0.444 142 R N 1.365 121.796 120.500 -0.115 0.000 2.817 142 R HA 0.537 4.878 4.340 0.001 0.000 0.268 142 R C -1.549 174.529 176.300 -0.371 0.000 1.027 142 R CA -0.999 54.968 56.100 -0.223 0.000 0.928 142 R CB 1.876 31.977 30.300 -0.332 0.000 1.228 142 R HN 0.459 nan 8.270 nan 0.000 0.469 143 W N 0.655 121.734 121.300 -0.368 0.000 2.496 143 W HA 0.476 5.137 4.660 0.001 0.000 0.327 143 W C -0.780 175.460 176.519 -0.464 0.000 1.086 143 W CA -0.075 57.128 57.345 -0.237 0.000 1.222 143 W CB 1.041 30.432 29.460 -0.116 0.000 1.304 143 W HN 0.353 nan 8.180 nan 0.000 0.547 144 Y N 1.160 121.622 120.300 0.270 0.000 2.457 144 Y HA 0.286 4.837 4.550 0.001 0.000 0.343 144 Y C -0.068 175.927 175.900 0.158 0.000 0.994 144 Y CA -1.484 56.712 58.100 0.160 0.000 1.031 144 Y CB 1.287 39.798 38.460 0.085 0.000 1.246 144 Y HN 0.342 nan 8.280 nan 0.000 0.449 145 N N 2.611 121.458 118.700 0.245 0.000 2.514 145 N HA 0.443 5.184 4.740 0.001 0.000 0.277 145 N C -1.359 174.238 175.510 0.143 0.000 1.126 145 N CA -0.503 52.644 53.050 0.162 0.000 0.978 145 N CB 0.833 39.380 38.487 0.100 0.000 1.106 145 N HN 0.400 nan 8.380 nan 0.000 0.461 146 L N 3.472 124.763 121.223 0.114 0.000 2.262 146 L HA 0.388 4.728 4.340 0.001 0.000 0.288 146 L C -0.463 176.441 176.870 0.058 0.000 1.035 146 L CA -0.539 54.349 54.840 0.080 0.000 0.820 146 L CB 0.490 42.594 42.059 0.075 0.000 1.204 146 L HN 0.360 nan 8.230 nan 0.000 0.424 147 L N 1.945 123.195 121.223 0.046 0.000 2.343 147 L HA 0.443 4.783 4.340 0.001 0.000 0.275 147 L C 0.600 177.485 176.870 0.025 0.000 1.056 147 L CA -0.063 54.798 54.840 0.034 0.000 0.804 147 L CB 1.831 43.909 42.059 0.031 0.000 1.203 147 L HN 0.569 nan 8.230 nan 0.000 0.440 148 S N 0.000 115.713 115.700 0.022 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 63.210 63.200 0.017 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517