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 1xbr_1_B DATA FIRST_RESID 39 DATA SEQUENCE ELKVSLEERD LWTRFKELTN EMIVTKNGRR MFPVLKVSMS GLDPNAMYTV DATA SEQUENCE LLDFVAADNH RWKYVNGEWV PGGKPEPQAP SCVYIHPDSP NFGAHWMKDP DATA SEQUENCE VSFSKVKLTN KMNGGGQIML NSLHKYEPRI HIVRVGGTQR MITSHSFPET DATA SEQUENCE QFIAVTAYQN EEITALKIKH NPFAKAFLDA KER 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.606 176.600 0.010 0.000 1.382 39 E CA 0.000 56.409 56.400 0.015 0.000 0.976 39 E CB 0.000 29.713 29.700 0.021 0.000 0.812 40 L N 3.720 124.950 121.223 0.012 0.000 2.737 40 L HA -0.020 4.320 4.340 -0.000 0.000 0.279 40 L C -1.145 175.723 176.870 -0.002 0.000 1.200 40 L CA 1.115 55.955 54.840 0.000 0.000 0.952 40 L CB 0.060 42.131 42.059 0.021 0.000 1.240 40 L HN 0.055 nan 8.230 nan 0.000 0.486 41 K N 4.876 125.250 120.400 -0.042 0.000 2.535 41 K HA 0.487 4.807 4.320 -0.000 0.000 0.250 41 K C -1.531 174.990 176.600 -0.133 0.000 0.948 41 K CA -0.682 55.571 56.287 -0.057 0.000 0.796 41 K CB 2.161 34.648 32.500 -0.023 0.000 1.216 41 K HN 0.307 nan 8.250 nan 0.000 0.432 42 V N 2.197 121.968 119.914 -0.238 0.000 2.378 42 V HA 0.320 4.440 4.120 -0.000 0.000 0.288 42 V C -0.305 175.805 176.094 0.027 0.000 1.016 42 V CA -0.569 61.575 62.300 -0.259 0.000 0.840 42 V CB 1.609 32.976 31.823 -0.760 0.000 0.994 42 V HN 0.705 nan 8.190 nan 0.000 0.431 43 S N 4.776 120.508 115.700 0.052 0.000 2.501 43 S HA 0.667 5.137 4.470 -0.000 0.000 0.301 43 S C -0.575 173.936 174.600 -0.149 0.000 1.096 43 S CA -0.527 57.709 58.200 0.059 0.000 1.063 43 S CB 1.857 65.061 63.200 0.008 0.000 1.042 43 S HN 0.597 nan 8.310 nan 0.000 0.494 44 L N 3.330 124.295 121.223 -0.430 0.000 2.319 44 L HA 0.394 4.734 4.340 -0.000 0.000 0.280 44 L C 0.046 176.761 176.870 -0.258 0.000 1.099 44 L CA 0.258 54.684 54.840 -0.690 0.000 0.828 44 L CB 0.281 41.675 42.059 -1.109 0.000 1.150 44 L HN 0.485 nan 8.230 nan 0.000 0.442 45 E N 3.936 124.052 120.200 -0.141 0.000 2.349 45 E HA 0.115 4.465 4.350 -0.000 0.000 0.265 45 E C -0.050 176.590 176.600 0.067 0.000 1.064 45 E CA -0.173 56.215 56.400 -0.019 0.000 0.886 45 E CB 0.690 30.397 29.700 0.012 0.000 1.036 45 E HN 0.626 nan 8.360 nan 0.000 0.413 46 E N 0.492 120.727 120.200 0.059 0.000 2.389 46 E HA -0.307 4.043 4.350 -0.000 0.000 0.243 46 E C 0.955 177.656 176.600 0.168 0.000 1.154 46 E CA 0.572 57.016 56.400 0.073 0.000 0.723 46 E CB -0.752 28.951 29.700 0.005 0.000 1.261 46 E HN 0.390 nan 8.360 nan 0.000 0.390 47 R N 0.681 121.248 120.500 0.111 0.000 2.091 47 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 47 R C 1.334 177.715 176.300 0.135 0.000 1.136 47 R CA 2.558 58.728 56.100 0.116 0.000 0.959 47 R CB 0.056 30.379 30.300 0.038 0.000 0.856 47 R HN 0.290 nan 8.270 nan 0.000 0.437 48 D N 0.179 120.625 120.400 0.077 0.000 2.092 48 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 48 D C 1.744 178.066 176.300 0.038 0.000 0.994 48 D CA 1.345 55.374 54.000 0.049 0.000 0.828 48 D CB -0.201 40.611 40.800 0.020 0.000 0.963 48 D HN 0.141 nan 8.370 nan 0.000 0.450 49 L N -0.604 120.615 121.223 -0.007 0.000 2.046 49 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 49 L C 1.734 178.666 176.870 0.103 0.000 1.077 49 L CA 1.592 56.384 54.840 -0.080 0.000 0.747 49 L CB -0.638 41.279 42.059 -0.237 0.000 0.896 49 L HN 0.212 nan 8.230 nan 0.000 0.432 50 W N -0.403 120.938 121.300 0.069 0.000 2.358 50 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 50 W C 2.509 179.103 176.519 0.127 0.000 1.208 50 W CA 1.673 59.076 57.345 0.097 0.000 1.274 50 W CB -0.652 28.800 29.460 -0.014 0.000 1.138 50 W HN 0.047 nan 8.180 nan 0.000 0.515 51 T N -0.171 114.565 114.554 0.302 0.000 2.746 51 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 51 T C 1.706 176.497 174.700 0.152 0.000 1.039 51 T CA 1.625 63.841 62.100 0.193 0.000 1.142 51 T CB -0.297 68.643 68.868 0.121 0.000 0.866 51 T HN -0.076 nan 8.240 nan 0.000 0.444 52 R N 0.588 121.146 120.500 0.097 0.000 2.096 52 R HA 0.056 4.396 4.340 -0.000 0.000 0.235 52 R C 1.843 178.139 176.300 -0.008 0.000 1.127 52 R CA 1.321 57.419 56.100 -0.004 0.000 0.968 52 R CB -1.069 29.162 30.300 -0.115 0.000 0.861 52 R HN 0.382 nan 8.270 nan 0.000 0.440 53 F N 0.619 120.597 119.950 0.047 0.000 2.146 53 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 53 F C 2.196 178.063 175.800 0.111 0.000 1.096 53 F CA 1.667 59.706 58.000 0.065 0.000 1.275 53 F CB -0.416 38.611 39.000 0.046 0.000 1.008 53 F HN 0.031 nan 8.300 nan 0.000 0.480 54 K N 1.065 121.667 120.400 0.335 0.000 2.032 54 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 54 K C 1.761 178.455 176.600 0.156 0.000 1.048 54 K CA 1.943 58.367 56.287 0.229 0.000 0.927 54 K CB -0.502 32.115 32.500 0.195 0.000 0.712 54 K HN 0.298 nan 8.250 nan 0.000 0.441 55 E N -0.146 120.130 120.200 0.127 0.000 2.171 55 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 55 E C 1.643 178.302 176.600 0.099 0.000 0.997 55 E CA 1.461 57.916 56.400 0.092 0.000 0.810 55 E CB -0.148 29.590 29.700 0.063 0.000 0.738 55 E HN 0.339 nan 8.360 nan 0.000 0.467 56 L N -0.077 121.212 121.223 0.110 0.000 2.607 56 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 56 L C -0.050 176.935 176.870 0.191 0.000 1.123 56 L CA -0.113 54.804 54.840 0.129 0.000 0.890 56 L CB 0.138 42.246 42.059 0.083 0.000 1.103 56 L HN -0.087 nan 8.230 nan 0.000 0.468 57 T N 1.033 115.690 114.554 0.172 0.000 2.779 57 T HA -0.153 4.197 4.350 -0.000 0.000 0.479 57 T C 0.115 174.907 174.700 0.153 0.000 0.792 57 T CA -0.068 62.109 62.100 0.130 0.000 2.536 57 T CB -1.112 67.842 68.868 0.144 0.000 1.697 57 T HN 0.351 nan 8.240 nan 0.000 0.590 58 N N 2.735 121.553 118.700 0.197 0.000 2.407 58 N HA 0.089 4.829 4.740 -0.000 0.000 0.250 58 N C 0.148 175.752 175.510 0.157 0.000 1.236 58 N CA 0.679 53.884 53.050 0.259 0.000 0.879 58 N CB 0.500 39.167 38.487 0.299 0.000 1.088 58 N HN 0.683 nan 8.380 nan 0.000 0.450 59 E N 2.200 122.512 120.200 0.186 0.000 2.222 59 E HA 0.361 4.711 4.350 -0.000 0.000 0.267 59 E C -0.455 176.233 176.600 0.146 0.000 0.884 59 E CA -0.698 55.805 56.400 0.172 0.000 0.764 59 E CB 1.741 31.632 29.700 0.318 0.000 1.169 59 E HN 0.386 nan 8.360 nan 0.000 0.413 60 M N 3.213 122.817 119.600 0.008 0.000 2.190 60 M HA 0.380 4.860 4.480 -0.000 0.000 0.312 60 M C -0.669 175.540 176.300 -0.153 0.000 0.990 60 M CA -0.852 54.324 55.300 -0.206 0.000 0.927 60 M CB 1.326 33.467 32.600 -0.764 0.000 1.571 60 M HN 0.461 nan 8.290 nan 0.000 0.427 61 I N 4.541 125.000 120.570 -0.186 0.000 2.588 61 I HA 0.232 4.402 4.170 -0.000 0.000 0.283 61 I C 0.276 176.283 176.117 -0.183 0.000 1.119 61 I CA -0.131 61.025 61.300 -0.239 0.000 1.419 61 I CB 0.634 38.437 38.000 -0.328 0.000 1.394 61 I HN 0.453 nan 8.210 nan 0.000 0.562 62 V N 2.885 122.713 119.914 -0.143 0.000 2.638 62 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 62 V C -0.187 175.850 176.094 -0.095 0.000 1.052 62 V CA -0.475 61.752 62.300 -0.122 0.000 0.885 62 V CB 1.548 33.309 31.823 -0.104 0.000 0.999 62 V HN 0.879 nan 8.190 nan 0.000 0.424 63 T N 0.366 114.868 114.554 -0.088 0.000 2.930 63 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 63 T C 0.633 175.302 174.700 -0.051 0.000 1.052 63 T CA -0.306 61.753 62.100 -0.068 0.000 1.017 63 T CB 2.103 70.929 68.868 -0.070 0.000 1.137 63 T HN 0.815 nan 8.240 nan 0.000 0.511 64 K N 0.122 120.500 120.400 -0.038 0.000 2.281 64 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 64 K C 1.183 177.767 176.600 -0.028 0.000 1.046 64 K CA 1.235 57.506 56.287 -0.027 0.000 0.938 64 K CB -0.090 32.399 32.500 -0.019 0.000 0.737 64 K HN 0.512 nan 8.250 nan 0.000 0.458 65 N N -0.398 118.282 118.700 -0.035 0.000 2.220 65 N HA 0.074 4.814 4.740 -0.000 0.000 0.195 65 N C -0.187 175.298 175.510 -0.041 0.000 1.123 65 N CA 0.801 53.831 53.050 -0.033 0.000 0.874 65 N CB 1.464 39.931 38.487 -0.032 0.000 0.995 65 N HN 0.254 nan 8.380 nan 0.000 0.498 66 G N 1.601 110.368 108.800 -0.054 0.000 2.911 66 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 66 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 66 G C -1.125 173.727 174.900 -0.081 0.000 1.136 66 G CA -0.872 44.187 45.100 -0.068 0.000 0.764 66 G HN 0.280 nan 8.290 nan 0.000 0.626 67 R N 0.821 121.261 120.500 -0.101 0.000 2.750 67 R HA 0.735 5.075 4.340 -0.000 0.000 0.281 67 R C 0.642 176.876 176.300 -0.108 0.000 0.972 67 R CA -0.942 55.095 56.100 -0.105 0.000 0.912 67 R CB 1.135 31.363 30.300 -0.119 0.000 1.187 67 R HN 0.685 nan 8.270 nan 0.000 0.464 68 R N 2.790 123.239 120.500 -0.085 0.000 2.560 68 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 68 R C -0.015 176.254 176.300 -0.052 0.000 1.074 68 R CA -0.543 55.522 56.100 -0.059 0.000 1.140 68 R CB 0.859 31.143 30.300 -0.026 0.000 1.073 68 R HN 0.491 nan 8.270 nan 0.000 0.527 69 M N 1.432 121.006 119.600 -0.043 0.000 2.255 69 M HA 0.277 4.757 4.480 -0.000 0.000 0.336 69 M C -0.801 175.487 176.300 -0.020 0.000 1.135 69 M CA 0.215 55.468 55.300 -0.078 0.000 1.145 69 M CB 0.657 33.234 32.600 -0.039 0.000 1.473 69 M HN 0.388 nan 8.290 nan 0.000 0.462 70 F N 4.237 124.038 119.950 -0.248 0.000 2.607 70 F HA 0.501 5.028 4.527 -0.000 0.000 0.322 70 F C -2.418 172.921 175.800 -0.768 0.000 1.176 70 F CA -1.725 56.067 58.000 -0.347 0.000 0.977 70 F CB 1.591 40.477 39.000 -0.190 0.000 1.242 70 F HN 0.298 nan 8.300 nan 0.000 0.465 71 P HA 0.151 nan 4.420 nan 0.000 0.273 71 P C -0.684 176.079 177.300 -0.896 0.000 1.250 71 P CA -0.182 61.719 63.100 -1.999 0.000 0.793 71 P CB 1.133 31.673 31.700 -1.933 0.000 1.011 72 V N 1.448 121.035 119.914 -0.546 0.000 2.637 72 V HA -0.041 4.079 4.120 -0.000 0.000 0.296 72 V C 0.901 177.098 176.094 0.171 0.000 1.046 72 V CA -0.143 62.118 62.300 -0.065 0.000 1.066 72 V CB 0.248 32.080 31.823 0.014 0.000 0.968 72 V HN 0.360 nan 8.190 nan 0.000 0.483 73 L N 7.152 128.576 121.223 0.336 0.000 2.325 73 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 73 L C 0.004 177.098 176.870 0.374 0.000 1.089 73 L CA 0.534 55.615 54.840 0.401 0.000 0.836 73 L CB -0.217 42.007 42.059 0.274 0.000 1.184 73 L HN 0.610 nan 8.230 nan 0.000 0.444 74 K N 4.687 125.240 120.400 0.255 0.000 2.371 74 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 74 K C -1.393 175.252 176.600 0.075 0.000 0.934 74 K CA -0.894 55.504 56.287 0.184 0.000 0.798 74 K CB 2.639 35.210 32.500 0.119 0.000 1.204 74 K HN 0.429 nan 8.250 nan 0.000 0.427 75 V N -1.649 118.315 119.914 0.084 0.000 2.925 75 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 75 V C -0.631 175.469 176.094 0.009 0.000 1.104 75 V CA -0.774 61.530 62.300 0.007 0.000 0.954 75 V CB 2.013 33.871 31.823 0.058 0.000 1.022 75 V HN 0.635 nan 8.190 nan 0.000 0.427 76 S N 5.642 121.331 115.700 -0.019 0.000 2.457 76 S HA 0.778 5.248 4.470 -0.000 0.000 0.289 76 S C -0.182 174.397 174.600 -0.035 0.000 1.163 76 S CA -0.659 57.530 58.200 -0.019 0.000 1.078 76 S CB 0.740 63.929 63.200 -0.019 0.000 0.987 76 S HN 0.890 nan 8.310 nan 0.000 0.482 77 M N 1.962 121.538 119.600 -0.040 0.000 2.465 77 M HA 0.788 5.268 4.480 -0.000 0.000 0.316 77 M C -0.576 175.691 176.300 -0.055 0.000 1.121 77 M CA -0.763 54.491 55.300 -0.077 0.000 0.934 77 M CB 2.035 34.560 32.600 -0.125 0.000 1.692 77 M HN 0.523 nan 8.290 nan 0.000 0.444 78 S N -0.023 115.638 115.700 -0.065 0.000 2.638 78 S HA 0.892 5.362 4.470 -0.000 0.000 0.274 78 S C 0.325 174.900 174.600 -0.041 0.000 1.157 78 S CA -0.143 58.034 58.200 -0.037 0.000 0.826 78 S CB 1.537 64.725 63.200 -0.020 0.000 1.139 78 S HN 1.800 nan 8.310 nan 0.000 0.474 79 G N 0.080 108.870 108.800 -0.015 0.000 2.137 79 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.237 79 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.237 79 G C -0.305 174.595 174.900 -0.001 0.000 1.002 79 G CA 0.255 45.354 45.100 -0.001 0.000 0.702 79 G HN 0.797 nan 8.290 nan 0.000 0.515 80 L N 0.025 121.237 121.223 -0.018 0.000 2.375 80 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 80 L C 0.390 177.350 176.870 0.150 0.000 1.058 80 L CA -1.085 53.741 54.840 -0.023 0.000 0.803 80 L CB 0.993 42.880 42.059 -0.287 0.000 1.212 80 L HN 0.126 nan 8.230 nan 0.000 0.451 81 D N 2.060 122.659 120.400 0.331 0.000 2.358 81 D HA 0.090 4.730 4.640 -0.000 0.000 0.258 81 D C -1.783 174.715 176.300 0.330 0.000 1.223 81 D CA -1.791 52.378 54.000 0.282 0.000 0.886 81 D CB 1.471 42.425 40.800 0.258 0.000 1.120 81 D HN 0.147 nan 8.370 nan 0.000 0.482 82 P HA -0.100 nan 4.420 nan 0.000 0.220 82 P C 0.460 177.893 177.300 0.222 0.000 1.144 82 P CA 0.994 64.212 63.100 0.198 0.000 0.800 82 P CB 0.252 32.014 31.700 0.103 0.000 0.772 83 N N -1.411 117.410 118.700 0.201 0.000 2.282 83 N HA 0.133 4.873 4.740 -0.000 0.000 0.185 83 N C 0.663 176.347 175.510 0.291 0.000 1.099 83 N CA 0.007 53.172 53.050 0.192 0.000 0.878 83 N CB 0.334 38.874 38.487 0.087 0.000 0.993 83 N HN 0.065 nan 8.380 nan 0.000 0.481 84 A N 1.166 124.118 122.820 0.220 0.000 2.351 84 A HA 0.429 4.749 4.320 -0.000 0.000 0.257 84 A C 0.122 177.642 177.584 -0.107 0.000 1.087 84 A CA -0.224 51.801 52.037 -0.020 0.000 0.798 84 A CB 0.470 19.329 19.000 -0.235 0.000 1.033 84 A HN 0.115 nan 8.150 nan 0.000 0.488 85 M N 1.564 120.986 119.600 -0.297 0.000 2.188 85 M HA 0.582 5.062 4.480 -0.000 0.000 0.357 85 M C -1.669 174.411 176.300 -0.367 0.000 1.204 85 M CA 0.192 55.333 55.300 -0.266 0.000 1.095 85 M CB 0.099 32.547 32.600 -0.253 0.000 1.604 85 M HN 0.542 nan 8.290 nan 0.000 0.464 86 Y N 1.304 121.711 120.300 0.179 0.000 2.545 86 Y HA 0.655 5.205 4.550 -0.000 0.000 0.348 86 Y C -0.188 175.826 175.900 0.189 0.000 1.002 86 Y CA -0.936 57.245 58.100 0.135 0.000 1.039 86 Y CB 2.334 40.811 38.460 0.028 0.000 1.271 86 Y HN 0.507 nan 8.280 nan 0.000 0.467 87 T N 2.309 116.970 114.554 0.177 0.000 2.824 87 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 87 T C -1.058 173.589 174.700 -0.090 0.000 0.993 87 T CA -0.621 61.543 62.100 0.107 0.000 0.967 87 T CB 1.118 70.035 68.868 0.083 0.000 0.960 87 T HN 0.319 nan 8.240 nan 0.000 0.441 88 V N 5.377 125.158 119.914 -0.222 0.000 2.435 88 V HA 0.578 4.697 4.120 -0.000 0.000 0.290 88 V C -0.292 175.848 176.094 0.077 0.000 1.030 88 V CA -0.685 61.466 62.300 -0.248 0.000 0.881 88 V CB 1.222 32.637 31.823 -0.680 0.000 0.983 88 V HN 0.685 nan 8.190 nan 0.000 0.445 89 L N 5.085 126.393 121.223 0.142 0.000 2.323 89 L HA 0.744 5.084 4.340 -0.000 0.000 0.265 89 L C -0.990 176.004 176.870 0.207 0.000 1.012 89 L CA -0.856 54.103 54.840 0.198 0.000 0.820 89 L CB 2.090 44.235 42.059 0.143 0.000 1.334 89 L HN 0.455 nan 8.230 nan 0.000 0.427 90 L N 2.029 123.351 121.223 0.166 0.000 2.436 90 L HA 0.707 5.047 4.340 -0.000 0.000 0.268 90 L C -1.518 175.290 176.870 -0.104 0.000 0.974 90 L CA 0.022 54.794 54.840 -0.114 0.000 0.826 90 L CB 1.804 43.667 42.059 -0.326 0.000 1.291 90 L HN 0.740 nan 8.230 nan 0.000 0.406 91 D N 2.383 122.606 120.400 -0.295 0.000 2.626 91 D HA 0.449 5.088 4.640 -0.000 0.000 0.278 91 D C -1.437 174.515 176.300 -0.579 0.000 1.211 91 D CA -0.312 53.547 54.000 -0.236 0.000 0.903 91 D CB 1.116 41.940 40.800 0.041 0.000 1.408 91 D HN 0.232 nan 8.370 nan 0.000 0.454 92 F N -0.181 119.778 119.950 0.016 0.000 2.507 92 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 92 F C -0.001 175.848 175.800 0.082 0.000 1.116 92 F CA -1.166 56.841 58.000 0.012 0.000 0.930 92 F CB 2.277 41.238 39.000 -0.064 0.000 1.146 92 F HN 0.192 nan 8.300 nan 0.000 0.447 93 V N 3.273 123.306 119.914 0.197 0.000 2.513 93 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 93 V C -0.199 175.959 176.094 0.106 0.000 1.035 93 V CA -0.822 61.559 62.300 0.134 0.000 0.889 93 V CB 1.416 33.255 31.823 0.027 0.000 0.988 93 V HN 0.943 nan 8.190 nan 0.000 0.440 94 A N 5.282 128.120 122.820 0.030 0.000 2.545 94 A HA 0.497 4.817 4.320 -0.000 0.000 0.253 94 A C 1.407 178.896 177.584 -0.159 0.000 1.074 94 A CA 0.556 52.465 52.037 -0.213 0.000 0.760 94 A CB 0.378 19.266 19.000 -0.186 0.000 1.005 94 A HN 1.805 nan 8.150 nan 0.000 0.506 95 A N 2.569 125.262 122.820 -0.212 0.000 2.119 95 A HA 0.290 4.610 4.320 -0.000 0.000 0.217 95 A C 0.628 178.186 177.584 -0.044 0.000 1.153 95 A CA 1.584 53.547 52.037 -0.125 0.000 0.692 95 A CB -0.468 18.432 19.000 -0.165 0.000 0.799 95 A HN 1.043 nan 8.150 nan 0.000 0.458 96 D N -4.611 115.773 120.400 -0.027 0.000 2.738 96 D HA 0.218 4.858 4.640 -0.000 0.000 0.308 96 D C -0.857 175.432 176.300 -0.017 0.000 1.311 96 D CA -0.663 53.352 54.000 0.025 0.000 0.799 96 D CB -0.177 40.739 40.800 0.194 0.000 1.332 96 D HN -0.123 nan 8.370 nan 0.000 0.441 97 N N -1.659 116.953 118.700 -0.146 0.000 2.251 97 N HA 0.190 4.930 4.740 -0.000 0.000 0.217 97 N C -0.972 174.429 175.510 -0.181 0.000 1.124 97 N CA -0.181 52.768 53.050 -0.169 0.000 0.843 97 N CB -0.229 38.118 38.487 -0.233 0.000 1.024 97 N HN 0.383 nan 8.380 nan 0.000 0.501 98 H N -0.147 118.984 119.070 0.102 0.000 2.479 98 H HA 0.348 4.904 4.556 -0.000 0.000 0.335 98 H C 0.103 175.382 175.328 -0.082 0.000 1.142 98 H CA -0.961 55.048 56.048 -0.065 0.000 1.234 98 H CB 1.777 31.320 29.762 -0.366 0.000 1.503 98 H HN -0.077 nan 8.280 nan 0.000 0.510 99 R N 2.580 123.039 120.500 -0.069 0.000 2.297 99 R HA 0.145 4.485 4.340 -0.000 0.000 0.308 99 R C -1.334 174.865 176.300 -0.167 0.000 1.029 99 R CA -0.600 55.345 56.100 -0.257 0.000 0.929 99 R CB 0.579 30.787 30.300 -0.152 0.000 1.046 99 R HN 0.521 nan 8.270 nan 0.000 0.461 100 W N 3.281 124.546 121.300 -0.058 0.000 2.436 100 W HA 0.459 5.119 4.660 -0.000 0.000 0.347 100 W C -0.089 176.639 176.519 0.349 0.000 1.136 100 W CA -0.399 57.051 57.345 0.175 0.000 1.286 100 W CB 1.023 30.592 29.460 0.182 0.000 1.253 100 W HN 0.378 nan 8.180 nan 0.000 0.617 101 K N 1.218 121.979 120.400 0.602 0.000 2.523 101 K HA 0.259 4.579 4.320 -0.000 0.000 0.257 101 K C -1.973 174.709 176.600 0.136 0.000 0.932 101 K CA -0.974 55.518 56.287 0.342 0.000 0.812 101 K CB 1.526 34.102 32.500 0.126 0.000 1.326 101 K HN 0.455 nan 8.250 nan 0.000 0.433 102 Y N 3.815 123.825 120.300 -0.482 0.000 2.535 102 Y HA 0.321 4.871 4.550 -0.000 0.000 0.349 102 Y C -1.139 174.552 175.900 -0.347 0.000 0.992 102 Y CA -0.214 57.411 58.100 -0.791 0.000 1.248 102 Y CB 0.658 38.409 38.460 -1.182 0.000 1.124 102 Y HN 0.185 nan 8.280 nan 0.000 0.520 103 V N 6.020 125.676 119.914 -0.430 0.000 2.417 103 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 103 V C -0.183 175.693 176.094 -0.364 0.000 1.024 103 V CA -1.271 60.853 62.300 -0.293 0.000 0.861 103 V CB 1.406 33.135 31.823 -0.156 0.000 0.985 103 V HN 0.866 nan 8.190 nan 0.000 0.436 104 N N 3.792 122.324 118.700 -0.280 0.000 2.714 104 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 104 N C 1.063 176.380 175.510 -0.320 0.000 1.014 104 N CA 1.410 54.323 53.050 -0.228 0.000 0.735 104 N CB -0.985 37.413 38.487 -0.148 0.000 0.924 104 N HN 1.589 nan 8.380 nan 0.000 0.540 105 G N -0.703 107.761 108.800 -0.560 0.000 2.221 105 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 105 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 105 G C -0.286 174.198 174.900 -0.692 0.000 1.041 105 G CA 0.761 45.486 45.100 -0.624 0.000 0.807 105 G HN 0.693 nan 8.290 nan 0.000 0.502 106 E N -1.573 118.034 120.200 -0.988 0.000 2.352 106 E HA 0.412 4.762 4.350 -0.000 0.000 0.280 106 E C -0.941 175.441 176.600 -0.362 0.000 0.930 106 E CA -1.108 55.040 56.400 -0.419 0.000 0.765 106 E CB 1.247 30.844 29.700 -0.171 0.000 1.219 106 E HN 0.207 nan 8.360 nan 0.000 0.434 107 W N 3.846 125.234 121.300 0.146 0.000 2.322 107 W HA 0.375 5.035 4.660 -0.000 0.000 0.307 107 W C -0.170 176.602 176.519 0.423 0.000 1.220 107 W CA -0.267 57.304 57.345 0.377 0.000 1.210 107 W CB 1.156 30.867 29.460 0.418 0.000 1.223 107 W HN 0.225 nan 8.180 nan 0.000 0.511 108 V N 2.980 123.218 119.914 0.541 0.000 2.925 108 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 108 V C -2.581 173.360 176.094 -0.254 0.000 1.104 108 V CA -3.183 59.197 62.300 0.133 0.000 0.954 108 V CB 2.030 33.846 31.823 -0.012 0.000 1.022 108 V HN 0.315 nan 8.190 nan 0.000 0.427 109 P HA 0.678 nan 4.420 nan 0.000 0.281 109 P C -0.150 176.787 177.300 -0.605 0.000 1.249 109 P CA 0.204 62.622 63.100 -1.136 0.000 0.810 109 P CB 1.957 32.712 31.700 -1.574 0.000 1.008 110 G N -0.804 107.734 108.800 -0.437 0.000 2.649 110 G HA2 0.599 4.559 3.960 -0.000 0.000 0.290 110 G HA3 0.599 4.559 3.960 -0.000 0.000 0.290 110 G C -0.310 174.518 174.900 -0.121 0.000 1.426 110 G CA -0.125 44.833 45.100 -0.238 0.000 0.794 110 G HN 0.752 nan 8.290 nan 0.000 0.483 111 G N -0.390 108.369 108.800 -0.069 0.000 2.692 111 G HA2 0.070 4.030 3.960 -0.000 0.000 0.248 111 G HA3 0.070 4.030 3.960 -0.000 0.000 0.248 111 G C 0.200 175.111 174.900 0.017 0.000 1.340 111 G CA 0.433 45.523 45.100 -0.017 0.000 0.896 111 G HN 1.549 nan 8.290 nan 0.000 0.570 112 K N 0.241 120.660 120.400 0.032 0.000 2.218 112 K HA 0.615 4.935 4.320 -0.000 0.000 0.276 112 K C -2.570 174.066 176.600 0.061 0.000 1.022 112 K CA -1.292 55.021 56.287 0.044 0.000 0.946 112 K CB 1.113 33.630 32.500 0.027 0.000 1.000 112 K HN 0.331 nan 8.250 nan 0.000 0.468 113 P HA 0.114 nan 4.420 nan 0.000 0.274 113 P C -1.376 175.922 177.300 -0.004 0.000 1.231 113 P CA -0.291 62.798 63.100 -0.018 0.000 0.790 113 P CB 0.783 32.423 31.700 -0.100 0.000 0.951 114 E N 0.786 120.984 120.200 -0.004 0.000 2.446 114 E HA 0.579 4.929 4.350 -0.000 0.000 0.276 114 E C -2.871 173.716 176.600 -0.021 0.000 0.969 114 E CA -2.239 54.163 56.400 0.002 0.000 0.800 114 E CB -0.449 29.270 29.700 0.031 0.000 1.341 114 E HN 0.174 nan 8.360 nan 0.000 0.460 115 P HA 0.243 nan 4.420 nan 0.000 0.292 115 P C -1.103 176.172 177.300 -0.040 0.000 1.326 115 P CA -0.567 62.514 63.100 -0.031 0.000 0.787 115 P CB 1.149 32.836 31.700 -0.021 0.000 0.903 116 Q N 2.831 122.598 119.800 -0.054 0.000 2.465 116 Q HA 0.515 4.855 4.340 -0.000 0.000 0.237 116 Q C -0.218 175.776 176.000 -0.011 0.000 1.051 116 Q CA -0.387 55.377 55.803 -0.064 0.000 0.874 116 Q CB 0.418 29.080 28.738 -0.126 0.000 1.207 116 Q HN 0.590 nan 8.270 nan 0.000 0.508 117 A N 5.494 128.317 122.820 0.004 0.000 2.507 117 A HA 0.360 4.680 4.320 -0.000 0.000 0.235 117 A C -1.889 175.730 177.584 0.058 0.000 1.070 117 A CA -0.774 51.276 52.037 0.022 0.000 0.768 117 A CB -0.506 18.504 19.000 0.017 0.000 1.011 117 A HN 0.733 nan 8.150 nan 0.000 0.502 118 P HA 0.162 nan 4.420 nan 0.000 0.272 118 P C 0.127 177.484 177.300 0.096 0.000 1.223 118 P CA -0.043 63.109 63.100 0.087 0.000 0.784 118 P CB 0.624 32.357 31.700 0.055 0.000 0.923 119 S N 1.231 117.012 115.700 0.135 0.000 2.608 119 S HA 0.142 4.612 4.470 -0.000 0.000 0.261 119 S C 0.582 175.244 174.600 0.104 0.000 1.314 119 S CA -0.664 57.609 58.200 0.121 0.000 0.992 119 S CB -0.240 63.073 63.200 0.187 0.000 0.935 119 S HN 0.599 nan 8.310 nan 0.000 0.564 120 C N 0.877 120.233 119.300 0.094 0.000 2.705 120 C HA 0.431 4.891 4.460 -0.000 0.000 0.365 120 C C 0.676 175.737 174.990 0.118 0.000 1.353 120 C CA -0.652 58.417 59.018 0.085 0.000 2.339 120 C CB -0.261 27.525 27.740 0.077 0.000 2.576 120 C HN 0.689 nan 8.230 nan 0.000 0.716 121 V N 1.364 121.337 119.914 0.097 0.000 2.617 121 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 121 V C -0.618 175.586 176.094 0.183 0.000 1.048 121 V CA -0.471 61.898 62.300 0.115 0.000 0.964 121 V CB 1.100 32.950 31.823 0.046 0.000 1.004 121 V HN 0.727 nan 8.190 nan 0.000 0.466 122 Y N 4.455 124.809 120.300 0.090 0.000 2.328 122 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 122 Y C -0.151 175.845 175.900 0.159 0.000 0.966 122 Y CA -1.030 57.145 58.100 0.125 0.000 1.136 122 Y CB 1.103 39.657 38.460 0.157 0.000 1.170 122 Y HN 0.547 nan 8.280 nan 0.000 0.470 123 I N 6.973 127.319 120.570 -0.374 0.000 2.337 123 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 123 I C 0.367 176.224 176.117 -0.432 0.000 1.046 123 I CA -0.525 60.626 61.300 -0.249 0.000 1.324 123 I CB 0.174 38.098 38.000 -0.127 0.000 1.409 123 I HN 0.607 nan 8.210 nan 0.000 0.494 124 H N 10.120 129.098 119.070 -0.153 0.000 3.157 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 124 H C -1.430 173.900 175.328 0.003 0.000 0.961 124 H CA -0.987 55.047 56.048 -0.023 0.000 1.428 124 H CB 1.169 31.007 29.762 0.127 0.000 1.459 124 H HN 0.438 nan 8.280 nan 0.000 0.566 125 P HA -0.181 nan 4.420 nan 0.000 0.219 125 P C 0.471 177.860 177.300 0.147 0.000 1.144 125 P CA 1.192 64.288 63.100 -0.006 0.000 0.806 125 P CB 0.407 32.072 31.700 -0.058 0.000 0.771 126 D N -0.789 119.865 120.400 0.423 0.000 2.355 126 D HA 0.018 4.657 4.640 -0.000 0.000 0.218 126 D C 0.537 176.878 176.300 0.068 0.000 1.004 126 D CA 0.500 54.590 54.000 0.150 0.000 0.880 126 D CB -0.262 40.537 40.800 -0.001 0.000 0.911 126 D HN 0.131 nan 8.370 nan 0.000 0.528 127 S N 1.971 117.873 115.700 0.335 0.000 2.565 127 S HA 0.317 4.787 4.470 -0.000 0.000 0.276 127 S C -1.982 172.677 174.600 0.097 0.000 1.326 127 S CA -1.037 57.353 58.200 0.315 0.000 1.045 127 S CB 1.159 64.549 63.200 0.317 0.000 0.918 127 S HN 0.145 nan 8.310 nan 0.000 0.505 128 P HA 0.428 nan 4.420 nan 0.000 0.279 128 P C -0.848 176.422 177.300 -0.050 0.000 1.252 128 P CA -0.600 62.542 63.100 0.070 0.000 0.811 128 P CB 0.732 32.419 31.700 -0.022 0.000 1.035 129 N N 0.122 118.840 118.700 0.030 0.000 2.859 129 N HA 0.241 4.981 4.740 -0.000 0.000 0.250 129 N C -1.077 174.385 175.510 -0.079 0.000 1.341 129 N CA -0.428 52.447 53.050 -0.292 0.000 0.881 129 N CB 0.995 39.054 38.487 -0.714 0.000 1.516 129 N HN 0.083 nan 8.380 nan 0.000 0.503 130 F N 0.769 120.730 119.950 0.019 0.000 2.545 130 F HA 0.180 4.707 4.527 -0.000 0.000 0.348 130 F C 2.104 178.125 175.800 0.369 0.000 1.163 130 F CA 0.625 58.731 58.000 0.177 0.000 1.331 130 F CB 0.346 39.392 39.000 0.078 0.000 1.138 130 F HN 0.666 nan 8.300 nan 0.000 0.602 131 G N 1.220 110.468 108.800 0.748 0.000 2.442 131 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 131 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 131 G C 1.710 176.830 174.900 0.367 0.000 1.141 131 G CA 0.803 46.281 45.100 0.631 0.000 0.763 131 G HN 0.800 nan 8.290 nan 0.000 0.554 132 A N 0.194 123.193 122.820 0.298 0.000 1.908 132 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 132 A C 2.136 179.794 177.584 0.124 0.000 1.181 132 A CA 1.948 54.082 52.037 0.162 0.000 0.627 132 A CB -0.847 18.212 19.000 0.098 0.000 0.818 132 A HN 0.568 nan 8.150 nan 0.000 0.445 133 H N -1.900 117.191 119.070 0.036 0.000 2.353 133 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 133 H C 2.010 177.261 175.328 -0.129 0.000 1.090 133 H CA 1.991 57.966 56.048 -0.122 0.000 1.327 133 H CB -0.321 29.267 29.762 -0.291 0.000 1.383 133 H HN 0.720 nan 8.280 nan 0.000 0.508 134 W N 0.659 121.966 121.300 0.011 0.000 2.402 134 W HA -0.064 4.596 4.660 -0.000 0.000 0.286 134 W C 2.709 179.138 176.519 -0.150 0.000 1.221 134 W CA 0.471 57.748 57.345 -0.114 0.000 1.257 134 W CB 0.018 29.439 29.460 -0.066 0.000 1.120 134 W HN 0.171 nan 8.180 nan 0.000 0.551 135 M N -0.340 119.326 119.600 0.109 0.000 2.501 135 M HA 0.006 4.486 4.480 -0.000 0.000 0.261 135 M C 2.045 178.338 176.300 -0.011 0.000 1.129 135 M CA 0.886 56.208 55.300 0.036 0.000 1.126 135 M CB -0.312 32.312 32.600 0.039 0.000 1.359 135 M HN -0.100 nan 8.290 nan 0.000 0.471 136 K N 1.067 121.439 120.400 -0.048 0.000 2.009 136 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 136 K C -0.021 176.538 176.600 -0.068 0.000 1.049 136 K CA 1.259 57.507 56.287 -0.064 0.000 0.929 136 K CB 0.280 32.724 32.500 -0.092 0.000 0.714 136 K HN 0.246 nan 8.250 nan 0.000 0.440 137 D N -0.110 120.226 120.400 -0.105 0.000 2.490 137 D HA 0.282 4.922 4.640 -0.000 0.000 0.232 137 D C -2.570 173.696 176.300 -0.056 0.000 1.053 137 D CA -1.677 52.279 54.000 -0.075 0.000 0.914 137 D CB 1.663 42.411 40.800 -0.086 0.000 1.431 137 D HN -0.051 nan 8.370 nan 0.000 0.483 138 P HA -0.018 nan 4.420 nan 0.000 0.265 138 P C -0.473 176.829 177.300 0.004 0.000 1.187 138 P CA -0.007 63.091 63.100 -0.003 0.000 0.766 138 P CB 0.557 32.264 31.700 0.011 0.000 0.820 139 V N 2.990 122.913 119.914 0.016 0.000 2.385 139 V HA 0.294 4.414 4.120 -0.000 0.000 0.269 139 V C 0.571 176.670 176.094 0.010 0.000 1.043 139 V CA -0.006 62.291 62.300 -0.005 0.000 0.906 139 V CB 0.846 32.642 31.823 -0.044 0.000 0.995 139 V HN 0.572 nan 8.190 nan 0.000 0.467 140 S N 4.386 120.115 115.700 0.049 0.000 2.501 140 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 140 S C -0.489 174.080 174.600 -0.051 0.000 1.096 140 S CA -0.503 57.743 58.200 0.077 0.000 1.063 140 S CB 0.909 64.174 63.200 0.108 0.000 1.042 140 S HN 0.454 nan 8.310 nan 0.000 0.494 141 F N 2.849 122.933 119.950 0.223 0.000 2.923 141 F HA 0.240 4.766 4.527 -0.000 0.000 0.314 141 F C 2.015 177.863 175.800 0.079 0.000 1.196 141 F CA -0.394 57.712 58.000 0.177 0.000 1.320 141 F CB 0.175 39.287 39.000 0.186 0.000 0.953 141 F HN 0.717 nan 8.300 nan 0.000 0.505 142 S N -0.789 115.015 115.700 0.173 0.000 2.469 142 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 142 S C 1.730 176.378 174.600 0.080 0.000 0.998 142 S CA 0.834 59.110 58.200 0.127 0.000 0.957 142 S CB -0.113 63.160 63.200 0.122 0.000 0.764 142 S HN 0.258 nan 8.310 nan 0.000 0.514 143 K N 1.065 121.505 120.400 0.068 0.000 2.367 143 K HA 0.308 4.628 4.320 -0.000 0.000 0.194 143 K C 0.560 177.133 176.600 -0.044 0.000 1.027 143 K CA 0.017 56.330 56.287 0.044 0.000 1.075 143 K CB 0.045 32.603 32.500 0.098 0.000 0.845 143 K HN 0.413 nan 8.250 nan 0.000 0.529 144 V N 3.065 122.855 119.914 -0.208 0.000 2.585 144 V HA 0.037 4.157 4.120 -0.000 0.000 0.296 144 V C -0.292 175.677 176.094 -0.209 0.000 1.035 144 V CA -0.008 61.995 62.300 -0.495 0.000 1.084 144 V CB 0.325 31.706 31.823 -0.737 0.000 0.953 144 V HN 0.037 nan 8.190 nan 0.000 0.483 145 K N 6.967 127.268 120.400 -0.165 0.000 2.182 145 K HA 0.551 4.871 4.320 -0.000 0.000 0.262 145 K C -0.888 175.635 176.600 -0.129 0.000 0.957 145 K CA -0.410 55.810 56.287 -0.112 0.000 0.842 145 K CB 1.947 34.407 32.500 -0.067 0.000 1.099 145 K HN 0.686 nan 8.250 nan 0.000 0.438 146 L N 1.351 122.479 121.223 -0.157 0.000 2.322 146 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 146 L C 0.469 177.248 176.870 -0.152 0.000 1.014 146 L CA -0.540 54.176 54.840 -0.207 0.000 0.815 146 L CB 1.924 43.803 42.059 -0.301 0.000 1.247 146 L HN 0.581 nan 8.230 nan 0.000 0.421 147 T N -0.120 114.355 114.554 -0.133 0.000 2.865 147 T HA 0.338 4.688 4.350 -0.000 0.000 0.294 147 T C -0.116 174.537 174.700 -0.078 0.000 1.119 147 T CA -0.612 61.434 62.100 -0.089 0.000 1.007 147 T CB 1.392 70.224 68.868 -0.059 0.000 1.225 147 T HN 0.723 nan 8.240 nan 0.000 0.515 148 N N 0.949 119.621 118.700 -0.047 0.000 2.204 148 N HA 0.238 4.978 4.740 -0.000 0.000 0.219 148 N C -0.329 175.176 175.510 -0.009 0.000 1.151 148 N CA -0.398 52.639 53.050 -0.022 0.000 0.867 148 N CB 0.357 38.843 38.487 -0.002 0.000 1.043 148 N HN 0.225 nan 8.380 nan 0.000 0.516 149 K N 0.173 120.564 120.400 -0.016 0.000 2.281 149 K HA 0.356 4.676 4.320 -0.000 0.000 0.242 149 K C -0.179 176.418 176.600 -0.006 0.000 0.971 149 K CA -0.513 55.770 56.287 -0.006 0.000 0.834 149 K CB 1.889 34.385 32.500 -0.007 0.000 1.181 149 K HN 0.026 nan 8.250 nan 0.000 0.435 150 M N 2.691 122.291 119.600 0.001 0.000 3.310 150 M HA 0.034 4.514 4.480 -0.000 0.000 0.233 150 M C -0.336 175.967 176.300 0.006 0.000 1.267 150 M CA -0.348 54.955 55.300 0.004 0.000 1.301 150 M CB -0.715 31.889 32.600 0.007 0.000 1.186 150 M HN 0.366 nan 8.290 nan 0.000 0.515 151 N N -0.440 118.263 118.700 0.004 0.000 2.406 151 N HA 0.249 4.989 4.740 -0.000 0.000 0.251 151 N C 0.262 175.780 175.510 0.013 0.000 1.069 151 N CA -0.436 52.618 53.050 0.006 0.000 0.947 151 N CB 0.945 39.434 38.487 0.002 0.000 1.111 151 N HN 0.226 nan 8.380 nan 0.000 0.497 152 G N 1.016 109.825 108.800 0.016 0.000 2.690 152 G HA2 0.384 4.344 3.960 -0.000 0.000 0.294 152 G HA3 0.384 4.344 3.960 -0.000 0.000 0.294 152 G C 0.569 175.485 174.900 0.026 0.000 0.793 152 G CA -0.562 44.552 45.100 0.023 0.000 1.818 152 G HN 0.827 nan 8.290 nan 0.000 0.515 153 G N 0.148 108.968 108.800 0.033 0.000 3.979 153 G HA2 0.455 4.415 3.960 -0.000 0.000 0.287 153 G HA3 0.455 4.415 3.960 -0.000 0.000 0.287 153 G C 1.002 175.938 174.900 0.060 0.000 1.011 153 G CA 0.318 45.440 45.100 0.037 0.000 0.818 153 G HN 1.601 nan 8.290 nan 0.000 0.470 154 G N -0.211 108.636 108.800 0.077 0.000 2.176 154 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 154 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 154 G C 0.261 175.259 174.900 0.164 0.000 0.979 154 G CA 0.206 45.384 45.100 0.130 0.000 0.641 154 G HN 0.601 nan 8.290 nan 0.000 0.530 155 Q N 0.096 119.950 119.800 0.090 0.000 2.235 155 Q HA 0.557 4.897 4.340 -0.000 0.000 0.250 155 Q C 0.232 176.260 176.000 0.046 0.000 0.909 155 Q CA -0.729 55.103 55.803 0.047 0.000 0.910 155 Q CB 1.433 30.175 28.738 0.006 0.000 1.223 155 Q HN 0.248 nan 8.270 nan 0.000 0.432 156 I N 2.649 123.234 120.570 0.025 0.000 2.352 156 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 156 I C 0.195 176.272 176.117 -0.067 0.000 1.036 156 I CA 0.007 61.323 61.300 0.026 0.000 1.336 156 I CB 0.403 38.460 38.000 0.096 0.000 1.407 156 I HN 0.640 nan 8.210 nan 0.000 0.497 157 M N 7.699 127.270 119.600 -0.048 0.000 2.146 157 M HA 0.434 4.914 4.480 -0.000 0.000 0.357 157 M C -1.391 174.824 176.300 -0.141 0.000 1.261 157 M CA -0.159 55.094 55.300 -0.077 0.000 1.106 157 M CB 0.791 33.373 32.600 -0.031 0.000 1.612 157 M HN 0.446 nan 8.290 nan 0.000 0.470 158 L N 3.984 125.090 121.223 -0.195 0.000 2.309 158 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 158 L C -0.167 176.669 176.870 -0.058 0.000 1.021 158 L CA -0.974 53.688 54.840 -0.298 0.000 0.823 158 L CB 2.295 43.986 42.059 -0.613 0.000 1.366 158 L HN 0.686 nan 8.230 nan 0.000 0.423 159 N N 0.639 119.414 118.700 0.125 0.000 2.419 159 N HA 0.228 4.968 4.740 -0.000 0.000 0.277 159 N C -0.583 175.140 175.510 0.355 0.000 1.006 159 N CA -0.200 52.977 53.050 0.211 0.000 0.923 159 N CB 1.848 40.412 38.487 0.127 0.000 1.140 159 N HN 0.666 nan 8.380 nan 0.000 0.488 160 S N 2.086 117.937 115.700 0.252 0.000 2.593 160 S HA 0.232 4.702 4.470 -0.000 0.000 0.269 160 S C 1.109 175.875 174.600 0.277 0.000 1.334 160 S CA -0.458 57.883 58.200 0.233 0.000 1.015 160 S CB 0.765 64.051 63.200 0.142 0.000 0.912 160 S HN 0.653 nan 8.310 nan 0.000 0.541 161 L N -0.767 120.568 121.223 0.188 0.000 4.140 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.406 161 L C -0.565 176.282 176.870 -0.039 0.000 1.175 161 L CA 0.569 55.484 54.840 0.125 0.000 0.939 161 L CB -2.580 39.573 42.059 0.158 0.000 2.105 161 L HN 0.857 nan 8.230 nan 0.000 0.803 162 H N -1.085 118.057 119.070 0.119 0.000 2.768 162 H HA 0.521 5.077 4.556 -0.000 0.000 0.371 162 H C -0.134 175.018 175.328 -0.293 0.000 1.151 162 H CA -0.718 55.327 56.048 -0.006 0.000 1.165 162 H CB 1.846 31.568 29.762 -0.067 0.000 1.722 162 H HN -0.023 nan 8.280 nan 0.000 0.543 163 K N 2.325 122.509 120.400 -0.361 0.000 2.205 163 K HA 0.338 4.658 4.320 -0.000 0.000 0.279 163 K C -1.310 174.838 176.600 -0.755 0.000 1.027 163 K CA -0.279 55.686 56.287 -0.536 0.000 0.932 163 K CB 0.556 32.737 32.500 -0.531 0.000 1.032 163 K HN 0.476 nan 8.250 nan 0.000 0.466 164 Y N 0.676 120.662 120.300 -0.524 0.000 2.605 164 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 164 Y C -0.584 174.967 175.900 -0.582 0.000 1.036 164 Y CA -0.906 56.881 58.100 -0.521 0.000 1.065 164 Y CB 2.207 40.301 38.460 -0.609 0.000 1.288 164 Y HN 0.508 nan 8.280 nan 0.000 0.481 165 E N 2.468 122.609 120.200 -0.099 0.000 2.281 165 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 165 E C -2.976 173.617 176.600 -0.011 0.000 0.893 165 E CA -2.483 53.864 56.400 -0.089 0.000 0.798 165 E CB 2.019 31.658 29.700 -0.100 0.000 1.245 165 E HN 0.217 nan 8.360 nan 0.000 0.410 166 P HA 0.046 nan 4.420 nan 0.000 0.268 166 P C -1.189 175.919 177.300 -0.319 0.000 1.208 166 P CA 0.094 63.020 63.100 -0.290 0.000 0.777 166 P CB 0.465 32.053 31.700 -0.187 0.000 0.875 167 R N 2.723 122.950 120.500 -0.456 0.000 2.533 167 R HA 0.498 4.838 4.340 -0.000 0.000 0.288 167 R C -1.174 174.804 176.300 -0.536 0.000 1.039 167 R CA -0.552 55.297 56.100 -0.419 0.000 0.909 167 R CB 0.877 30.977 30.300 -0.332 0.000 1.195 167 R HN 0.410 nan 8.270 nan 0.000 0.438 168 I N 3.736 124.017 120.570 -0.481 0.000 2.392 168 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 168 I C -0.613 175.228 176.117 -0.460 0.000 0.985 168 I CA -0.840 60.239 61.300 -0.370 0.000 1.221 168 I CB 1.630 39.556 38.000 -0.123 0.000 1.366 168 I HN 0.637 nan 8.210 nan 0.000 0.467 169 H N 5.725 124.771 119.070 -0.040 0.000 2.547 169 H HA 0.558 5.114 4.556 -0.000 0.000 0.342 169 H C -0.814 174.486 175.328 -0.046 0.000 1.048 169 H CA -0.494 55.531 56.048 -0.040 0.000 1.204 169 H CB 1.778 31.509 29.762 -0.053 0.000 1.493 169 H HN 0.395 nan 8.280 nan 0.000 0.511 170 I N 3.597 124.203 120.570 0.059 0.000 2.330 170 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 170 I C -0.599 175.549 176.117 0.051 0.000 1.001 170 I CA -0.823 60.454 61.300 -0.039 0.000 1.193 170 I CB 1.321 39.249 38.000 -0.120 0.000 1.345 170 I HN 0.261 nan 8.210 nan 0.000 0.461 171 V N 6.872 126.827 119.914 0.068 0.000 2.409 171 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 171 V C 0.229 176.410 176.094 0.146 0.000 1.020 171 V CA -0.741 61.613 62.300 0.090 0.000 0.848 171 V CB 1.719 33.564 31.823 0.037 0.000 0.990 171 V HN 0.672 nan 8.190 nan 0.000 0.430 172 R N 4.167 124.747 120.500 0.134 0.000 2.296 172 R HA 0.367 4.707 4.340 -0.000 0.000 0.323 172 R C -0.654 175.594 176.300 -0.086 0.000 1.067 172 R CA -0.377 55.699 56.100 -0.040 0.000 0.946 172 R CB 0.827 31.091 30.300 -0.058 0.000 0.991 172 R HN 0.557 nan 8.270 nan 0.000 0.448 173 V N 5.887 125.723 119.914 -0.130 0.000 2.434 173 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 173 V C 1.453 177.490 176.094 -0.095 0.000 1.005 173 V CA 1.551 63.797 62.300 -0.090 0.000 1.089 173 V CB 0.562 32.330 31.823 -0.091 0.000 0.978 173 V HN 1.179 nan 8.190 nan 0.000 0.474 174 G N 3.826 112.590 108.800 -0.060 0.000 2.195 174 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.246 174 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.246 174 G C 0.647 175.521 174.900 -0.043 0.000 0.984 174 G CA 0.107 45.177 45.100 -0.049 0.000 0.633 174 G HN 1.250 nan 8.290 nan 0.000 0.525 175 G N -0.254 108.517 108.800 -0.047 0.000 2.527 175 G HA2 0.475 4.435 3.960 -0.000 0.000 0.279 175 G HA3 0.475 4.435 3.960 -0.000 0.000 0.279 175 G C 1.347 176.239 174.900 -0.013 0.000 1.374 175 G CA 1.716 46.799 45.100 -0.027 0.000 1.053 175 G HN 1.198 nan 8.290 nan 0.000 0.539 176 T N -3.509 111.043 114.554 -0.003 0.000 3.000 176 T HA 0.195 4.545 4.350 -0.000 0.000 0.233 176 T C 1.593 176.290 174.700 -0.005 0.000 1.036 176 T CA 1.672 63.770 62.100 -0.004 0.000 1.333 176 T CB -0.021 68.847 68.868 0.000 0.000 1.048 176 T HN 0.514 nan 8.240 nan 0.000 0.425 177 Q N -1.589 118.210 119.800 -0.002 0.000 1.246 177 Q HA 0.223 4.563 4.340 -0.000 0.000 0.131 177 Q C 1.820 177.817 176.000 -0.005 0.000 0.609 177 Q CA -0.181 55.617 55.803 -0.008 0.000 0.605 177 Q CB 0.213 28.943 28.738 -0.013 0.000 1.068 177 Q HN 0.372 nan 8.270 nan 0.000 0.325 178 R N 0.008 120.508 120.500 -0.000 0.000 2.210 178 R HA 0.240 4.580 4.340 -0.000 0.000 0.203 178 R C 1.438 177.745 176.300 0.012 0.000 1.010 178 R CA 0.874 56.975 56.100 0.000 0.000 1.008 178 R CB 0.178 30.479 30.300 0.001 0.000 0.923 178 R HN 0.228 nan 8.270 nan 0.000 0.469 179 M N 0.740 120.355 119.600 0.026 0.000 2.618 179 M HA 0.124 4.604 4.480 -0.000 0.000 0.240 179 M C 0.110 176.450 176.300 0.066 0.000 1.123 179 M CA 0.758 56.091 55.300 0.055 0.000 1.060 179 M CB 0.111 32.750 32.600 0.065 0.000 1.535 179 M HN 0.020 nan 8.290 nan 0.000 0.507 180 I N 1.914 122.505 120.570 0.036 0.000 2.291 180 I HA 0.126 4.295 4.170 -0.000 0.000 0.290 180 I C 0.572 176.699 176.117 0.016 0.000 1.050 180 I CA -0.431 60.890 61.300 0.035 0.000 1.245 180 I CB 0.959 38.967 38.000 0.013 0.000 1.405 180 I HN 0.121 nan 8.210 nan 0.000 0.478 181 T N 1.497 116.059 114.554 0.014 0.000 2.945 181 T HA 0.612 4.962 4.350 -0.000 0.000 0.286 181 T C -0.066 174.558 174.700 -0.126 0.000 1.025 181 T CA -0.724 61.332 62.100 -0.074 0.000 1.039 181 T CB 1.925 70.766 68.868 -0.044 0.000 1.068 181 T HN 0.362 nan 8.240 nan 0.000 0.497 182 S N 0.186 115.672 115.700 -0.355 0.000 2.542 182 S HA 0.631 5.101 4.470 -0.000 0.000 0.293 182 S C -1.441 172.687 174.600 -0.785 0.000 1.089 182 S CA -0.764 57.185 58.200 -0.419 0.000 0.961 182 S CB 0.828 63.882 63.200 -0.243 0.000 1.062 182 S HN 0.867 nan 8.310 nan 0.000 0.483 183 H N 0.153 118.999 119.070 -0.374 0.000 2.934 183 H HA 0.548 5.104 4.556 -0.000 0.000 0.340 183 H C -0.994 173.995 175.328 -0.564 0.000 1.008 183 H CA -0.376 55.397 56.048 -0.459 0.000 1.317 183 H CB 1.566 31.083 29.762 -0.408 0.000 1.670 183 H HN 0.441 nan 8.280 nan 0.000 0.516 184 S N 2.416 117.790 115.700 -0.543 0.000 2.566 184 S HA 0.607 5.077 4.470 -0.000 0.000 0.298 184 S C -1.237 172.965 174.600 -0.663 0.000 1.083 184 S CA -0.785 57.139 58.200 -0.460 0.000 0.978 184 S CB 1.049 64.080 63.200 -0.282 0.000 1.073 184 S HN 0.365 nan 8.310 nan 0.000 0.491 185 F N 2.475 122.322 119.950 -0.171 0.000 2.499 185 F HA 0.384 4.911 4.527 -0.000 0.000 0.333 185 F C -1.694 174.005 175.800 -0.168 0.000 1.138 185 F CA -1.954 55.945 58.000 -0.168 0.000 0.945 185 F CB 1.879 40.738 39.000 -0.236 0.000 1.181 185 F HN 0.355 nan 8.300 nan 0.000 0.435 186 P HA -0.159 nan 4.420 nan 0.000 0.221 186 P C 0.460 177.768 177.300 0.014 0.000 1.145 186 P CA 1.339 64.437 63.100 -0.003 0.000 0.795 186 P CB 0.313 32.012 31.700 -0.002 0.000 0.775 187 E N -0.427 119.790 120.200 0.028 0.000 2.511 187 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 187 E C 1.569 178.177 176.600 0.014 0.000 1.066 187 E CA 1.089 57.523 56.400 0.056 0.000 0.871 187 E CB -0.823 28.925 29.700 0.081 0.000 0.863 187 E HN 0.397 nan 8.360 nan 0.000 0.520 188 T N -2.963 111.489 114.554 -0.171 0.000 3.105 188 T HA 0.114 4.464 4.350 -0.000 0.000 0.253 188 T C 0.727 175.455 174.700 0.046 0.000 1.047 188 T CA -0.448 61.419 62.100 -0.389 0.000 0.944 188 T CB 0.107 68.542 68.868 -0.722 0.000 1.016 188 T HN -0.069 nan 8.240 nan 0.000 0.544 189 Q N 1.278 121.106 119.800 0.046 0.000 2.392 189 Q HA 0.502 4.842 4.340 -0.000 0.000 0.262 189 Q C -0.784 175.301 176.000 0.142 0.000 1.003 189 Q CA -0.186 55.611 55.803 -0.011 0.000 0.888 189 Q CB 0.346 29.045 28.738 -0.064 0.000 1.260 189 Q HN 0.660 nan 8.270 nan 0.000 0.435 190 F N -0.256 119.690 119.950 -0.006 0.000 2.713 190 F HA 0.598 5.124 4.527 -0.000 0.000 0.311 190 F C -1.615 174.097 175.800 -0.147 0.000 1.141 190 F CA -1.243 56.728 58.000 -0.048 0.000 0.939 190 F CB 0.856 39.878 39.000 0.037 0.000 1.325 190 F HN 0.261 nan 8.300 nan 0.000 0.453 191 I N 2.484 123.063 120.570 0.016 0.000 2.339 191 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 191 I C 0.154 176.328 176.117 0.095 0.000 0.994 191 I CA -1.041 60.130 61.300 -0.214 0.000 1.191 191 I CB 1.570 39.082 38.000 -0.813 0.000 1.343 191 I HN 0.946 nan 8.210 nan 0.000 0.458 192 A N 7.028 130.002 122.820 0.256 0.000 2.477 192 A HA 0.552 4.872 4.320 -0.000 0.000 0.246 192 A C -0.151 177.494 177.584 0.102 0.000 1.078 192 A CA -0.145 52.033 52.037 0.234 0.000 0.770 192 A CB 0.257 19.422 19.000 0.276 0.000 1.011 192 A HN 0.654 nan 8.150 nan 0.000 0.494 193 V N -0.316 119.629 119.914 0.051 0.000 3.049 193 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 193 V C 0.417 176.496 176.094 -0.024 0.000 1.148 193 V CA 0.044 62.377 62.300 0.055 0.000 0.990 193 V CB 1.348 33.232 31.823 0.101 0.000 1.039 193 V HN 1.120 nan 8.190 nan 0.000 0.430 194 T N -1.591 112.958 114.554 -0.008 0.000 3.086 194 T HA 0.727 5.077 4.350 -0.000 0.000 0.250 194 T C 0.466 175.102 174.700 -0.107 0.000 1.074 194 T CA 0.536 62.603 62.100 -0.055 0.000 0.988 194 T CB 0.184 69.044 68.868 -0.013 0.000 0.988 194 T HN 2.108 nan 8.240 nan 0.000 0.530 195 A N 0.395 123.147 122.820 -0.114 0.000 2.547 195 A HA 0.544 4.864 4.320 -0.000 0.000 0.298 195 A C -1.314 176.224 177.584 -0.077 0.000 1.062 195 A CA -1.149 50.797 52.037 -0.150 0.000 0.748 195 A CB 0.325 19.288 19.000 -0.061 0.000 1.288 195 A HN 0.180 nan 8.150 nan 0.000 0.396 196 Y N 1.600 121.900 120.300 0.000 0.000 2.683 196 Y HA 0.123 4.673 4.550 -0.000 0.000 0.340 196 Y C 1.757 177.621 175.900 -0.059 0.000 1.245 196 Y CA 0.697 58.797 58.100 -0.000 0.000 1.485 196 Y CB 0.525 38.975 38.460 -0.018 0.000 1.328 196 Y HN 0.730 nan 8.280 nan 0.000 0.603 197 Q N 0.678 120.508 119.800 0.050 0.000 2.580 197 Q HA 0.030 4.370 4.340 -0.000 0.000 0.239 197 Q C 0.023 175.737 176.000 -0.477 0.000 0.873 197 Q CA 0.203 55.779 55.803 -0.378 0.000 0.951 197 Q CB -0.012 28.183 28.738 -0.905 0.000 1.172 197 Q HN 0.563 nan 8.270 nan 0.000 0.616 198 N N 2.837 121.340 118.700 -0.327 0.000 2.406 198 N HA -0.022 4.718 4.740 -0.000 0.000 0.251 198 N C 0.751 176.245 175.510 -0.025 0.000 1.069 198 N CA 0.138 53.140 53.050 -0.079 0.000 0.947 198 N CB 0.893 39.453 38.487 0.120 0.000 1.111 198 N HN 0.207 nan 8.380 nan 0.000 0.497 199 E N 1.831 122.023 120.200 -0.013 0.000 2.401 199 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 199 E C 0.703 177.271 176.600 -0.053 0.000 1.023 199 E CA 0.965 57.343 56.400 -0.037 0.000 0.859 199 E CB 0.041 29.733 29.700 -0.014 0.000 0.780 199 E HN 0.697 nan 8.360 nan 0.000 0.523 200 E N 0.175 120.362 120.200 -0.021 0.000 2.152 200 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 200 E C 1.762 178.313 176.600 -0.081 0.000 0.983 200 E CA 0.550 56.930 56.400 -0.034 0.000 0.818 200 E CB 0.092 29.795 29.700 0.005 0.000 0.758 200 E HN 0.260 nan 8.360 nan 0.000 0.467 201 I N 0.425 120.949 120.570 -0.076 0.000 2.233 201 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 201 I C 2.206 178.167 176.117 -0.260 0.000 1.093 201 I CA 1.306 62.547 61.300 -0.099 0.000 1.380 201 I CB -0.313 37.690 38.000 0.005 0.000 1.067 201 I HN 0.048 nan 8.210 nan 0.000 0.413 202 T N 0.607 114.916 114.554 -0.408 0.000 2.699 202 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 202 T C 1.962 176.521 174.700 -0.235 0.000 1.036 202 T CA 1.537 63.349 62.100 -0.480 0.000 1.147 202 T CB -0.549 68.143 68.868 -0.292 0.000 0.862 202 T HN 0.455 nan 8.240 nan 0.000 0.446 203 A N 0.767 123.493 122.820 -0.156 0.000 1.930 203 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 203 A C 2.306 179.835 177.584 -0.092 0.000 1.175 203 A CA 0.961 52.936 52.037 -0.103 0.000 0.627 203 A CB -0.687 18.265 19.000 -0.081 0.000 0.815 203 A HN 0.467 nan 8.150 nan 0.000 0.443 204 L N -0.944 120.214 121.223 -0.108 0.000 2.109 204 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 204 L C 2.373 179.331 176.870 0.147 0.000 1.086 204 L CA 1.061 55.859 54.840 -0.070 0.000 0.760 204 L CB -0.259 41.513 42.059 -0.479 0.000 0.910 204 L HN 0.306 nan 8.230 nan 0.000 0.437 205 K N 0.199 120.668 120.400 0.115 0.000 2.026 205 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 205 K C 1.973 178.496 176.600 -0.129 0.000 1.048 205 K CA 1.303 57.621 56.287 0.052 0.000 0.929 205 K CB -0.305 32.163 32.500 -0.052 0.000 0.713 205 K HN 0.330 nan 8.250 nan 0.000 0.439 206 I N 1.138 121.658 120.570 -0.085 0.000 2.179 206 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 206 I C 2.514 178.577 176.117 -0.090 0.000 1.088 206 I CA 1.148 62.416 61.300 -0.054 0.000 1.357 206 I CB -0.248 37.743 38.000 -0.015 0.000 1.051 206 I HN 0.088 nan 8.210 nan 0.000 0.409 207 K N 0.768 121.095 120.400 -0.122 0.000 2.103 207 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 207 K C 1.751 178.122 176.600 -0.382 0.000 1.048 207 K CA 1.960 58.092 56.287 -0.258 0.000 0.930 207 K CB -0.207 32.093 32.500 -0.333 0.000 0.716 207 K HN 0.449 nan 8.250 nan 0.000 0.444 208 H N -1.686 117.365 119.070 -0.032 0.000 2.729 208 H HA 0.230 4.785 4.556 -0.000 0.000 0.263 208 H C -0.185 175.083 175.328 -0.101 0.000 0.961 208 H CA -0.033 56.044 56.048 0.050 0.000 1.217 208 H CB 0.248 30.203 29.762 0.321 0.000 1.447 208 H HN 0.069 nan 8.280 nan 0.000 0.496 209 N N 1.635 120.052 118.700 -0.472 0.000 2.414 209 N HA 0.040 4.780 4.740 -0.000 0.000 0.256 209 N C -1.991 173.380 175.510 -0.232 0.000 1.029 209 N CA -2.167 50.493 53.050 -0.650 0.000 0.948 209 N CB 1.467 39.307 38.487 -1.078 0.000 1.102 209 N HN -0.048 nan 8.380 nan 0.000 0.496 210 P HA -0.078 nan 4.420 nan 0.000 0.216 210 P C 0.672 177.801 177.300 -0.285 0.000 1.150 210 P CA 1.248 64.185 63.100 -0.272 0.000 0.843 210 P CB 0.000 31.452 31.700 -0.414 0.000 0.787 211 F N -0.877 119.049 119.950 -0.039 0.000 2.722 211 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 211 F C 1.958 177.757 175.800 -0.002 0.000 1.175 211 F CA 0.701 58.690 58.000 -0.019 0.000 1.462 211 F CB -0.952 38.045 39.000 -0.005 0.000 1.111 211 F HN -0.078 nan 8.300 nan 0.000 0.592 212 A N -1.132 121.755 122.820 0.111 0.000 2.503 212 A HA 0.184 4.504 4.320 -0.000 0.000 0.263 212 A C 1.877 179.521 177.584 0.100 0.000 1.258 212 A CA -0.189 51.955 52.037 0.178 0.000 0.936 212 A CB -0.267 18.814 19.000 0.136 0.000 1.070 212 A HN 0.120 nan 8.150 nan 0.000 0.522 213 K N 0.771 121.164 120.400 -0.012 0.000 2.113 213 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 213 K C 1.948 178.488 176.600 -0.099 0.000 1.047 213 K CA 1.687 57.939 56.287 -0.059 0.000 0.928 213 K CB -0.372 32.076 32.500 -0.086 0.000 0.716 213 K HN 0.431 nan 8.250 nan 0.000 0.446 214 A N -0.125 122.577 122.820 -0.197 0.000 1.917 214 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 214 A C 1.987 179.345 177.584 -0.377 0.000 1.182 214 A CA 1.855 53.678 52.037 -0.357 0.000 0.633 214 A CB -0.889 17.757 19.000 -0.590 0.000 0.819 214 A HN 0.355 nan 8.150 nan 0.000 0.448 215 F N -1.048 118.889 119.950 -0.022 0.000 2.206 215 F HA -0.015 4.511 4.527 -0.000 0.000 0.298 215 F C 2.001 177.778 175.800 -0.037 0.000 1.090 215 F CA 1.014 59.000 58.000 -0.024 0.000 1.323 215 F CB -0.685 38.304 39.000 -0.018 0.000 1.028 215 F HN 0.246 nan 8.300 nan 0.000 0.492 216 L N 0.427 121.704 121.223 0.090 0.000 2.027 216 L HA -0.166 4.173 4.340 -0.000 0.000 0.206 216 L C 1.885 178.749 176.870 -0.010 0.000 1.074 216 L CA 1.907 56.758 54.840 0.019 0.000 0.745 216 L CB -0.994 41.048 42.059 -0.027 0.000 0.898 216 L HN -0.058 nan 8.230 nan 0.000 0.433 217 D N 0.218 120.597 120.400 -0.035 0.000 2.133 217 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 217 D C 2.148 178.429 176.300 -0.031 0.000 0.997 217 D CA 1.603 55.577 54.000 -0.044 0.000 0.840 217 D CB -0.314 40.446 40.800 -0.066 0.000 0.947 217 D HN 0.499 nan 8.370 nan 0.000 0.452 218 A N 0.226 123.031 122.820 -0.025 0.000 2.186 218 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 218 A C 1.909 179.501 177.584 0.013 0.000 1.159 218 A CA 1.338 53.373 52.037 -0.003 0.000 0.680 218 A CB -0.238 18.775 19.000 0.021 0.000 0.787 218 A HN 0.207 nan 8.150 nan 0.000 0.467 219 K N -1.044 119.362 120.400 0.010 0.000 2.313 219 K HA 0.072 4.392 4.320 -0.000 0.000 0.197 219 K C 1.214 177.809 176.600 -0.008 0.000 1.061 219 K CA 0.568 56.858 56.287 0.005 0.000 0.980 219 K CB 0.176 32.679 32.500 0.005 0.000 0.888 219 K HN 0.482 nan 8.250 nan 0.000 0.502 220 E N 1.054 121.244 120.200 -0.016 0.000 2.516 220 E HA -0.030 4.320 4.350 -0.000 0.000 0.199 220 E C 0.196 176.785 176.600 -0.018 0.000 1.069 220 E CA 0.309 56.697 56.400 -0.020 0.000 0.876 220 E CB 0.235 29.919 29.700 -0.028 0.000 0.843 220 E HN 0.124 nan 8.360 nan 0.000 0.530 221 R N 0.000 120.491 120.500 -0.015 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 221 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 221 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535