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 1x35_1_C DATA FIRST_RESID 44 DATA SEQUENCE PTQAGISMAA SAQGAMVRIR NPAVSSSRGG ITVLTHSELS AEIGVTDSIV DATA SEQUENCE VSSELVMPYT VGTWLRGVAA NWSKYSWLSV RYTYIPSCPS STAGSIHMGF DATA SEQUENCE QYDMADTVPV SVNQLSNLRG YVSGQVWSGS AGLCFINGTR CSDTSTAIST DATA SEQUENCE TLDVSKLGKK WYPYKTSADY ATAVGVDVNI ATPLVPARLV IALLDGSSST DATA SEQUENCE AVAAGRIYCT YTIQMIEPTA SALNN 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.300 177.300 0.000 0.000 1.155 44 P CA 0.000 63.101 63.100 0.002 0.000 0.800 44 P CB 0.000 31.701 31.700 0.002 0.000 0.726 45 T N -1.215 113.339 114.554 0.000 0.000 2.990 45 T HA 0.469 4.819 4.350 -0.000 0.000 0.237 45 T C 1.735 176.435 174.700 0.000 0.000 1.009 45 T CA 2.547 64.647 62.100 -0.000 0.000 1.195 45 T CB -0.594 68.274 68.868 -0.001 0.000 0.885 45 T HN 1.221 nan 8.240 nan 0.000 0.424 46 Q N 0.351 120.151 119.800 0.001 0.000 2.604 46 Q HA 0.756 5.095 4.340 -0.000 0.000 0.223 46 Q C 0.649 176.649 176.000 0.001 0.000 1.169 46 Q CA 0.273 56.077 55.803 0.001 0.000 1.059 46 Q CB -0.720 28.019 28.738 0.001 0.000 2.962 46 Q HN 1.476 nan 8.270 nan 0.000 0.553 47 A N -2.317 120.504 122.820 0.002 0.000 2.353 47 A HA 0.687 5.007 4.320 -0.000 0.000 0.299 47 A C 0.870 178.455 177.584 0.003 0.000 1.089 47 A CA 0.597 52.635 52.037 0.002 0.000 0.736 47 A CB 0.703 19.704 19.000 0.001 0.000 1.195 47 A HN 2.393 nan 8.150 nan 0.000 0.447 48 G N 1.474 110.276 108.800 0.003 0.000 2.259 48 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.217 48 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.217 48 G C 0.150 175.054 174.900 0.006 0.000 1.001 48 G CA 0.007 45.109 45.100 0.004 0.000 0.627 48 G HN 0.869 nan 8.290 nan 0.000 0.501 49 I N 2.708 123.281 120.570 0.006 0.000 2.441 49 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 49 I C 0.322 176.444 176.117 0.010 0.000 1.049 49 I CA -0.040 61.265 61.300 0.008 0.000 1.381 49 I CB 1.492 39.495 38.000 0.006 0.000 1.409 49 I HN 0.281 nan 8.210 nan 0.000 0.523 50 S N 6.975 122.684 115.700 0.015 0.000 2.547 50 S HA 0.654 5.124 4.470 -0.000 0.000 0.281 50 S C -0.666 173.950 174.600 0.027 0.000 1.118 50 S CA -1.049 57.163 58.200 0.020 0.000 0.947 50 S CB 2.069 65.283 63.200 0.023 0.000 1.053 50 S HN 0.369 nan 8.310 nan 0.000 0.482 51 M N 2.601 122.218 119.600 0.029 0.000 2.167 51 M HA 0.514 4.994 4.480 -0.000 0.000 0.333 51 M C -0.245 176.086 176.300 0.052 0.000 1.030 51 M CA -0.536 54.783 55.300 0.030 0.000 0.963 51 M CB 1.274 33.885 32.600 0.018 0.000 1.589 51 M HN 0.927 nan 8.290 nan 0.000 0.431 52 A N 3.094 125.950 122.820 0.061 0.000 2.276 52 A HA 0.747 5.067 4.320 -0.000 0.000 0.300 52 A C 0.460 178.066 177.584 0.036 0.000 1.235 52 A CA -0.507 51.590 52.037 0.101 0.000 0.867 52 A CB 0.254 19.328 19.000 0.123 0.000 1.137 52 A HN 0.934 nan 8.150 nan 0.000 0.527 53 A N 2.211 125.066 122.820 0.058 0.000 2.386 53 A HA 0.437 4.757 4.320 -0.000 0.000 0.246 53 A C 1.506 179.053 177.584 -0.062 0.000 1.089 53 A CA 0.423 52.465 52.037 0.009 0.000 0.790 53 A CB 0.090 19.112 19.000 0.035 0.000 1.042 53 A HN 0.953 nan 8.150 nan 0.000 0.497 54 S N -0.739 114.919 115.700 -0.070 0.000 2.423 54 S HA 0.288 4.758 4.470 -0.000 0.000 0.231 54 S C 0.659 175.184 174.600 -0.125 0.000 1.014 54 S CA 1.284 59.414 58.200 -0.116 0.000 0.965 54 S CB -0.356 62.790 63.200 -0.090 0.000 0.785 54 S HN 1.583 nan 8.310 nan 0.000 0.495 55 A N -0.803 121.986 122.820 -0.051 0.000 2.582 55 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 55 A C -0.733 176.877 177.584 0.044 0.000 1.059 55 A CA -0.307 51.727 52.037 -0.004 0.000 0.705 55 A CB 0.524 19.514 19.000 -0.017 0.000 1.279 55 A HN 0.322 nan 8.150 nan 0.000 0.404 56 Q N 0.119 119.975 119.800 0.094 0.000 2.227 56 Q HA 0.736 5.076 4.340 -0.000 0.000 0.245 56 Q C 0.276 176.288 176.000 0.019 0.000 0.926 56 Q CA -0.517 55.325 55.803 0.064 0.000 0.895 56 Q CB 1.653 30.443 28.738 0.086 0.000 1.230 56 Q HN 2.513 nan 8.270 nan 0.000 0.450 57 G N -0.589 108.207 108.800 -0.006 0.000 2.732 57 G HA2 0.730 4.690 3.960 -0.000 0.000 0.295 57 G HA3 0.730 4.690 3.960 -0.000 0.000 0.295 57 G C -1.060 173.812 174.900 -0.045 0.000 1.456 57 G CA 0.161 45.247 45.100 -0.024 0.000 1.050 57 G HN 1.453 nan 8.290 nan 0.000 0.525 58 A N 3.547 126.329 122.820 -0.063 0.000 2.340 58 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 58 A C -0.185 177.347 177.584 -0.087 0.000 1.195 58 A CA -0.670 51.316 52.037 -0.086 0.000 0.769 58 A CB 1.444 20.372 19.000 -0.120 0.000 1.163 58 A HN 0.647 nan 8.150 nan 0.000 0.472 59 M N 4.479 124.032 119.600 -0.078 0.000 2.264 59 M HA 0.244 4.724 4.480 -0.000 0.000 0.340 59 M C -0.732 175.506 176.300 -0.103 0.000 1.420 59 M CA -0.288 54.968 55.300 -0.073 0.000 1.254 59 M CB -0.193 32.375 32.600 -0.054 0.000 1.575 59 M HN 0.404 nan 8.290 nan 0.000 0.452 60 V N 6.768 126.604 119.914 -0.130 0.000 2.530 60 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 60 V C 0.459 176.470 176.094 -0.139 0.000 1.048 60 V CA -0.321 61.859 62.300 -0.199 0.000 0.997 60 V CB 1.018 32.641 31.823 -0.333 0.000 0.987 60 V HN 0.750 nan 8.190 nan 0.000 0.477 61 R N 5.212 125.625 120.500 -0.145 0.000 2.518 61 R HA 0.483 4.823 4.340 -0.000 0.000 0.296 61 R C -1.463 174.765 176.300 -0.120 0.000 1.080 61 R CA -0.606 55.433 56.100 -0.102 0.000 0.922 61 R CB 1.175 31.430 30.300 -0.075 0.000 1.184 61 R HN 0.721 nan 8.270 nan 0.000 0.445 62 I N 4.137 124.638 120.570 -0.115 0.000 2.352 62 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 62 I C 1.119 177.175 176.117 -0.101 0.000 1.036 62 I CA -0.233 60.981 61.300 -0.143 0.000 1.336 62 I CB 1.253 39.153 38.000 -0.166 0.000 1.407 62 I HN 0.665 nan 8.210 nan 0.000 0.497 63 R N 4.371 124.814 120.500 -0.095 0.000 2.531 63 R HA 0.290 4.629 4.340 -0.000 0.000 0.273 63 R C -0.006 176.295 176.300 0.002 0.000 1.070 63 R CA -0.613 55.458 56.100 -0.048 0.000 1.112 63 R CB -0.340 29.932 30.300 -0.046 0.000 1.049 63 R HN 0.730 nan 8.270 nan 0.000 0.508 64 N N 2.560 121.255 118.700 -0.009 0.000 2.237 64 N HA 0.043 4.783 4.740 -0.000 0.000 0.245 64 N C -1.897 173.594 175.510 -0.031 0.000 1.239 64 N CA -0.019 53.010 53.050 -0.035 0.000 0.842 64 N CB 0.208 38.665 38.487 -0.050 0.000 1.089 64 N HN 0.671 nan 8.380 nan 0.000 0.454 65 P HA 0.120 nan 4.420 nan 0.000 0.271 65 P C -1.387 175.873 177.300 -0.066 0.000 1.244 65 P CA -0.342 62.573 63.100 -0.309 0.000 0.793 65 P CB 0.535 31.753 31.700 -0.805 0.000 0.984 66 A N 1.353 124.176 122.820 0.005 0.000 2.409 66 A HA 0.545 4.865 4.320 -0.000 0.000 0.300 66 A C -0.659 176.964 177.584 0.065 0.000 1.273 66 A CA -0.559 51.497 52.037 0.033 0.000 0.774 66 A CB 0.480 19.496 19.000 0.027 0.000 1.144 66 A HN 0.261 nan 8.150 nan 0.000 0.472 67 V N 1.822 121.780 119.914 0.074 0.000 2.555 67 V HA 0.809 4.928 4.120 -0.000 0.000 0.302 67 V C -0.087 176.049 176.094 0.070 0.000 1.038 67 V CA -0.545 61.807 62.300 0.087 0.000 0.887 67 V CB 1.816 33.715 31.823 0.128 0.000 0.991 67 V HN 1.004 nan 8.190 nan 0.000 0.434 68 S N 1.330 117.065 115.700 0.059 0.000 2.706 68 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 68 S C -0.172 174.463 174.600 0.058 0.000 1.163 68 S CA -0.101 58.133 58.200 0.056 0.000 1.042 68 S CB 1.136 64.362 63.200 0.045 0.000 1.079 68 S HN 1.179 nan 8.310 nan 0.000 0.474 69 S N 1.846 117.592 115.700 0.076 0.000 2.701 69 S HA 0.553 5.022 4.470 -0.000 0.000 0.317 69 S C 0.354 174.995 174.600 0.069 0.000 1.149 69 S CA -0.454 57.799 58.200 0.088 0.000 1.052 69 S CB -0.152 63.117 63.200 0.116 0.000 1.257 69 S HN 0.825 nan 8.310 nan 0.000 0.532 70 S N 2.445 118.182 115.700 0.061 0.000 2.405 70 S HA 0.509 4.979 4.470 -0.000 0.000 0.291 70 S C 0.937 175.570 174.600 0.054 0.000 1.137 70 S CA -0.167 58.065 58.200 0.053 0.000 1.061 70 S CB -0.367 62.863 63.200 0.050 0.000 1.001 70 S HN 1.142 nan 8.310 nan 0.000 0.507 71 R N 2.673 123.202 120.500 0.048 0.000 2.474 71 R HA 0.301 4.641 4.340 -0.000 0.000 0.275 71 R C 1.525 177.850 176.300 0.041 0.000 0.945 71 R CA 0.953 57.079 56.100 0.043 0.000 1.115 71 R CB -1.606 28.715 30.300 0.034 0.000 0.874 71 R HN 2.002 nan 8.270 nan 0.000 0.421 72 G N -0.974 107.848 108.800 0.037 0.000 2.380 72 G HA2 0.273 4.233 3.960 -0.000 0.000 0.197 72 G HA3 0.273 4.233 3.960 -0.000 0.000 0.197 72 G C 1.058 175.974 174.900 0.027 0.000 1.001 72 G CA 1.083 46.202 45.100 0.031 0.000 0.668 72 G HN 2.392 nan 8.290 nan 0.000 0.483 73 G N 0.103 108.929 108.800 0.044 0.000 3.330 73 G HA2 0.059 4.019 3.960 -0.000 0.000 0.197 73 G HA3 0.059 4.019 3.960 -0.000 0.000 0.197 73 G C 0.705 175.655 174.900 0.083 0.000 1.284 73 G CA 0.206 45.337 45.100 0.052 0.000 0.921 73 G HN 1.825 nan 8.290 nan 0.000 0.466 74 I N 1.578 122.186 120.570 0.064 0.000 2.752 74 I HA 0.558 4.727 4.170 -0.000 0.000 0.287 74 I C -0.434 175.705 176.117 0.037 0.000 1.188 74 I CA 0.452 61.789 61.300 0.062 0.000 1.427 74 I CB 0.844 38.917 38.000 0.121 0.000 1.365 74 I HN 0.076 nan 8.210 nan 0.000 0.585 75 T N 5.804 120.314 114.554 -0.075 0.000 2.809 75 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 75 T C -0.225 174.384 174.700 -0.152 0.000 0.992 75 T CA -0.427 61.608 62.100 -0.108 0.000 0.957 75 T CB 1.558 70.287 68.868 -0.231 0.000 0.942 75 T HN 0.442 nan 8.240 nan 0.000 0.439 76 V N 5.185 125.074 119.914 -0.042 0.000 2.439 76 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 76 V C -0.219 175.885 176.094 0.017 0.000 1.039 76 V CA -0.777 61.520 62.300 -0.005 0.000 0.913 76 V CB 1.559 33.402 31.823 0.033 0.000 0.983 76 V HN 0.643 nan 8.190 nan 0.000 0.460 77 L N 4.757 126.015 121.223 0.059 0.000 2.410 77 L HA 0.854 5.194 4.340 -0.000 0.000 0.270 77 L C -0.238 176.750 176.870 0.196 0.000 0.983 77 L CA -0.094 54.829 54.840 0.138 0.000 0.822 77 L CB 1.819 43.981 42.059 0.170 0.000 1.285 77 L HN 0.885 nan 8.230 nan 0.000 0.409 78 T N 1.166 115.800 114.554 0.133 0.000 2.890 78 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 78 T C -1.276 173.416 174.700 -0.014 0.000 0.993 78 T CA -0.364 61.758 62.100 0.035 0.000 0.979 78 T CB 0.703 69.575 68.868 0.006 0.000 0.967 78 T HN 0.757 nan 8.240 nan 0.000 0.441 79 H N 0.844 119.627 119.070 -0.478 0.000 2.960 79 H HA 0.809 5.365 4.556 -0.000 0.000 0.323 79 H C -1.078 173.856 175.328 -0.657 0.000 1.326 79 H CA -0.548 55.229 56.048 -0.452 0.000 1.124 79 H CB 1.926 31.562 29.762 -0.210 0.000 1.853 79 H HN 0.557 nan 8.280 nan 0.000 0.536 80 S N 0.993 116.163 115.700 -0.883 0.000 2.526 80 S HA 0.639 5.109 4.470 -0.000 0.000 0.293 80 S C -1.142 173.249 174.600 -0.349 0.000 1.092 80 S CA -0.999 56.897 58.200 -0.507 0.000 0.980 80 S CB 2.055 65.042 63.200 -0.354 0.000 1.048 80 S HN 0.556 nan 8.310 nan 0.000 0.483 81 E N 0.225 120.429 120.200 0.005 0.000 2.390 81 E HA 0.510 4.860 4.350 -0.000 0.000 0.277 81 E C -0.956 175.734 176.600 0.151 0.000 0.939 81 E CA -0.900 55.573 56.400 0.121 0.000 0.769 81 E CB 1.514 31.350 29.700 0.227 0.000 1.251 81 E HN 0.561 nan 8.360 nan 0.000 0.450 82 L N 1.502 122.741 121.223 0.027 0.000 2.456 82 L HA 0.201 4.541 4.340 -0.000 0.000 0.277 82 L C 1.143 177.945 176.870 -0.114 0.000 1.124 82 L CA 0.493 55.133 54.840 -0.334 0.000 0.880 82 L CB 0.326 42.137 42.059 -0.414 0.000 1.192 82 L HN 0.647 nan 8.230 nan 0.000 0.463 83 S N 1.502 117.171 115.700 -0.052 0.000 2.421 83 S HA 0.613 5.083 4.470 -0.000 0.000 0.224 83 S C 0.813 175.420 174.600 0.012 0.000 1.035 83 S CA 1.011 59.248 58.200 0.062 0.000 0.953 83 S CB 0.037 63.367 63.200 0.217 0.000 0.810 83 S HN 2.086 nan 8.310 nan 0.000 0.497 84 A N 0.316 123.112 122.820 -0.039 0.000 2.604 84 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 84 A C -1.520 176.036 177.584 -0.045 0.000 1.067 84 A CA -0.734 51.282 52.037 -0.035 0.000 0.683 84 A CB 0.964 19.948 19.000 -0.025 0.000 1.281 84 A HN 0.339 nan 8.150 nan 0.000 0.407 85 E N 1.042 121.225 120.200 -0.028 0.000 2.216 85 E HA 0.507 4.857 4.350 -0.000 0.000 0.279 85 E C -0.835 175.774 176.600 0.015 0.000 0.997 85 E CA -0.570 55.824 56.400 -0.011 0.000 0.817 85 E CB 1.437 31.130 29.700 -0.011 0.000 1.096 85 E HN 0.441 nan 8.360 nan 0.000 0.393 86 I N 1.629 122.228 120.570 0.049 0.000 2.562 86 I HA 0.524 4.694 4.170 -0.000 0.000 0.301 86 I C 0.410 176.559 176.117 0.052 0.000 1.003 86 I CA -0.431 60.903 61.300 0.057 0.000 1.127 86 I CB 1.605 39.678 38.000 0.121 0.000 1.304 86 I HN 0.584 nan 8.210 nan 0.000 0.446 87 G N 3.790 112.607 108.800 0.029 0.000 2.719 87 G HA2 0.565 4.525 3.960 -0.000 0.000 0.298 87 G HA3 0.565 4.525 3.960 -0.000 0.000 0.298 87 G C -1.979 172.933 174.900 0.019 0.000 1.411 87 G CA -0.411 44.706 45.100 0.029 0.000 0.991 87 G HN 0.382 nan 8.290 nan 0.000 0.509 88 V N 1.335 121.266 119.914 0.028 0.000 2.680 88 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 88 V C 0.191 176.300 176.094 0.025 0.000 1.052 88 V CA 0.163 62.478 62.300 0.023 0.000 0.908 88 V CB 2.153 33.996 31.823 0.033 0.000 1.001 88 V HN 1.306 nan 8.190 nan 0.000 0.431 89 T N 0.871 115.437 114.554 0.021 0.000 2.887 89 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 89 T C 0.555 175.267 174.700 0.021 0.000 1.087 89 T CA -0.147 61.965 62.100 0.019 0.000 1.009 89 T CB 1.591 70.467 68.868 0.013 0.000 1.203 89 T HN 0.608 nan 8.240 nan 0.000 0.518 90 D N 0.460 120.871 120.400 0.018 0.000 2.264 90 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 90 D C 0.874 177.182 176.300 0.014 0.000 0.966 90 D CA 0.880 54.891 54.000 0.018 0.000 0.864 90 D CB -0.393 40.416 40.800 0.015 0.000 0.933 90 D HN 0.869 nan 8.370 nan 0.000 0.499 91 S N 0.339 116.044 115.700 0.009 0.000 2.549 91 S HA 0.458 4.928 4.470 -0.000 0.000 0.297 91 S C 0.144 174.745 174.600 0.002 0.000 1.115 91 S CA -0.704 57.498 58.200 0.004 0.000 1.059 91 S CB 1.163 64.364 63.200 0.001 0.000 1.046 91 S HN 0.237 nan 8.310 nan 0.000 0.506 92 I N 2.662 123.229 120.570 -0.004 0.000 2.752 92 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 92 I C -1.018 175.093 176.117 -0.010 0.000 1.188 92 I CA 0.063 61.358 61.300 -0.008 0.000 1.427 92 I CB 0.585 38.570 38.000 -0.026 0.000 1.365 92 I HN 0.335 nan 8.210 nan 0.000 0.585 93 V N 7.504 127.413 119.914 -0.009 0.000 2.525 93 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 93 V C -0.457 175.625 176.094 -0.019 0.000 1.034 93 V CA -0.689 61.603 62.300 -0.013 0.000 0.863 93 V CB 1.539 33.356 31.823 -0.009 0.000 0.999 93 V HN 0.476 nan 8.190 nan 0.000 0.423 94 V N 3.024 122.923 119.914 -0.024 0.000 2.347 94 V HA 0.560 4.680 4.120 -0.000 0.000 0.280 94 V C 0.294 176.367 176.094 -0.035 0.000 1.021 94 V CA -0.163 62.118 62.300 -0.032 0.000 0.847 94 V CB 1.457 33.259 31.823 -0.035 0.000 0.990 94 V HN 0.871 nan 8.190 nan 0.000 0.444 95 S N 3.587 119.259 115.700 -0.046 0.000 2.549 95 S HA 0.814 5.284 4.470 -0.000 0.000 0.297 95 S C -0.107 174.451 174.600 -0.069 0.000 1.115 95 S CA -0.357 57.812 58.200 -0.052 0.000 1.059 95 S CB 1.433 64.598 63.200 -0.058 0.000 1.046 95 S HN 1.050 nan 8.310 nan 0.000 0.506 96 S N 2.912 118.574 115.700 -0.063 0.000 2.547 96 S HA 0.666 5.135 4.470 -0.000 0.000 0.281 96 S C -1.334 173.220 174.600 -0.076 0.000 1.118 96 S CA -0.851 57.305 58.200 -0.072 0.000 0.947 96 S CB 1.626 64.799 63.200 -0.045 0.000 1.053 96 S HN 0.716 nan 8.310 nan 0.000 0.482 97 E N 1.841 121.981 120.200 -0.100 0.000 2.263 97 E HA 0.368 4.718 4.350 -0.000 0.000 0.268 97 E C -0.933 175.628 176.600 -0.064 0.000 0.884 97 E CA -0.643 55.705 56.400 -0.088 0.000 0.766 97 E CB 1.727 31.357 29.700 -0.117 0.000 1.196 97 E HN 0.623 nan 8.360 nan 0.000 0.416 98 L N 2.598 123.783 121.223 -0.063 0.000 2.490 98 L HA 0.070 4.410 4.340 -0.000 0.000 0.274 98 L C 0.542 177.417 176.870 0.009 0.000 1.201 98 L CA -0.103 54.700 54.840 -0.062 0.000 0.869 98 L CB 0.481 42.434 42.059 -0.177 0.000 1.123 98 L HN 0.340 nan 8.230 nan 0.000 0.484 99 V N 7.014 126.956 119.914 0.046 0.000 2.112 99 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 99 V C 0.177 176.450 176.094 0.297 0.000 1.465 99 V CA -0.185 62.180 62.300 0.109 0.000 1.419 99 V CB -0.120 31.710 31.823 0.012 0.000 1.409 99 V HN 0.738 nan 8.190 nan 0.000 0.495 100 M N 3.749 123.500 119.600 0.252 0.000 2.619 100 M HA 0.682 5.162 4.480 -0.000 0.000 0.297 100 M C -2.386 173.966 176.300 0.087 0.000 1.229 100 M CA -1.717 53.724 55.300 0.235 0.000 0.860 100 M CB 2.005 34.600 32.600 -0.009 0.000 1.741 100 M HN -0.056 nan 8.290 nan 0.000 0.462 101 P HA -0.262 nan 4.420 nan 0.000 0.214 101 P C 1.107 178.242 177.300 -0.276 0.000 1.164 101 P CA 1.982 64.803 63.100 -0.464 0.000 0.942 101 P CB -0.392 30.670 31.700 -1.063 0.000 0.791 102 Y N 0.226 120.222 120.300 -0.508 0.000 2.228 102 Y HA -0.266 4.283 4.550 -0.000 0.000 0.285 102 Y C 2.003 177.827 175.900 -0.127 0.000 1.178 102 Y CA 2.356 60.296 58.100 -0.268 0.000 1.202 102 Y CB -1.226 37.124 38.460 -0.184 0.000 0.974 102 Y HN 0.037 nan 8.280 nan 0.000 0.527 103 T N -2.439 112.204 114.554 0.148 0.000 2.983 103 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 103 T C 2.060 176.815 174.700 0.092 0.000 1.037 103 T CA 0.840 63.011 62.100 0.119 0.000 1.142 103 T CB -0.941 67.939 68.868 0.019 0.000 0.876 103 T HN 0.108 nan 8.240 nan 0.000 0.455 104 V N 1.747 121.711 119.914 0.084 0.000 2.215 104 V HA 0.031 4.151 4.120 -0.000 0.000 0.246 104 V C 1.676 177.833 176.094 0.104 0.000 1.047 104 V CA 1.839 64.198 62.300 0.097 0.000 0.999 104 V CB -1.166 30.653 31.823 -0.007 0.000 0.635 104 V HN 0.664 nan 8.190 nan 0.000 0.450 105 G N -1.352 107.485 108.800 0.061 0.000 2.388 105 G HA2 0.435 4.395 3.960 -0.000 0.000 0.330 105 G HA3 0.435 4.395 3.960 -0.000 0.000 0.330 105 G C 0.762 175.741 174.900 0.132 0.000 1.142 105 G CA 0.503 45.702 45.100 0.164 0.000 0.908 105 G HN 0.408 nan 8.290 nan 0.000 0.473 106 T N -1.549 113.109 114.554 0.172 0.000 3.023 106 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 106 T C 1.621 176.432 174.700 0.186 0.000 1.093 106 T CA 1.197 63.374 62.100 0.128 0.000 1.129 106 T CB -0.132 68.814 68.868 0.130 0.000 0.899 106 T HN 0.524 nan 8.240 nan 0.000 0.491 107 W N 0.786 122.147 121.300 0.102 0.000 2.580 107 W HA 0.367 5.027 4.660 -0.000 0.000 0.287 107 W C 1.840 178.419 176.519 0.101 0.000 1.175 107 W CA -0.082 57.330 57.345 0.110 0.000 1.409 107 W CB -0.507 29.059 29.460 0.176 0.000 1.101 107 W HN 0.207 nan 8.180 nan 0.000 0.558 108 L N 2.486 123.897 121.223 0.314 0.000 2.129 108 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 108 L C 2.757 179.569 176.870 -0.096 0.000 1.087 108 L CA 2.608 57.504 54.840 0.093 0.000 0.757 108 L CB -0.975 41.112 42.059 0.048 0.000 0.896 108 L HN 0.170 nan 8.230 nan 0.000 0.434 109 R N -0.541 119.900 120.500 -0.099 0.000 2.082 109 R HA -0.144 4.195 4.340 -0.000 0.000 0.234 109 R C 2.147 178.396 176.300 -0.085 0.000 1.136 109 R CA 1.854 57.854 56.100 -0.167 0.000 0.935 109 R CB -1.587 28.543 30.300 -0.283 0.000 0.842 109 R HN 0.396 nan 8.270 nan 0.000 0.430 110 G N 0.653 109.356 108.800 -0.161 0.000 2.448 110 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 110 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 110 G C 1.459 176.253 174.900 -0.176 0.000 1.127 110 G CA 0.829 45.827 45.100 -0.170 0.000 0.766 110 G HN 0.232 nan 8.290 nan 0.000 0.552 111 V N 1.515 121.259 119.914 -0.284 0.000 2.231 111 V HA -0.032 4.088 4.120 -0.000 0.000 0.240 111 V C 3.243 179.460 176.094 0.206 0.000 1.039 111 V CA 1.873 64.061 62.300 -0.187 0.000 0.998 111 V CB -1.102 30.451 31.823 -0.450 0.000 0.639 111 V HN 0.401 nan 8.190 nan 0.000 0.451 112 A N 0.037 122.963 122.820 0.178 0.000 2.194 112 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 112 A C 2.291 180.257 177.584 0.637 0.000 1.162 112 A CA 1.799 54.056 52.037 0.367 0.000 0.674 112 A CB -0.774 18.249 19.000 0.037 0.000 0.789 112 A HN 0.647 nan 8.150 nan 0.000 0.470 113 A N 0.678 123.766 122.820 0.447 0.000 1.978 113 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 113 A C 1.575 179.083 177.584 -0.126 0.000 1.170 113 A CA 1.763 53.751 52.037 -0.082 0.000 0.636 113 A CB -0.643 18.288 19.000 -0.114 0.000 0.810 113 A HN 0.646 nan 8.150 nan 0.000 0.448 114 N N -1.374 117.316 118.700 -0.018 0.000 2.515 114 N HA 0.038 4.778 4.740 -0.000 0.000 0.191 114 N C -0.399 174.850 175.510 -0.435 0.000 1.182 114 N CA 0.339 53.181 53.050 -0.345 0.000 0.879 114 N CB 0.135 38.213 38.487 -0.682 0.000 0.984 114 N HN 0.625 nan 8.380 nan 0.000 0.453 115 W N -0.733 120.558 121.300 -0.014 0.000 2.915 115 W HA 0.285 4.945 4.660 -0.000 0.000 0.337 115 W C 0.514 177.065 176.519 0.054 0.000 1.102 115 W CA -0.846 56.514 57.345 0.025 0.000 1.224 115 W CB 1.563 31.065 29.460 0.069 0.000 1.416 115 W HN -0.123 nan 8.180 nan 0.000 0.503 116 S N 1.303 117.144 115.700 0.236 0.000 2.387 116 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 116 S C 0.599 175.363 174.600 0.273 0.000 1.026 116 S CA 1.136 59.443 58.200 0.178 0.000 0.972 116 S CB 0.209 63.460 63.200 0.085 0.000 0.814 116 S HN 0.295 nan 8.310 nan 0.000 0.477 117 K N -0.558 120.012 120.400 0.283 0.000 2.349 117 K HA 0.597 4.917 4.320 -0.000 0.000 0.243 117 K C -1.468 175.430 176.600 0.498 0.000 1.058 117 K CA -0.897 55.601 56.287 0.352 0.000 0.871 117 K CB 1.873 34.466 32.500 0.156 0.000 1.337 117 K HN 0.234 nan 8.250 nan 0.000 0.469 118 Y N -3.017 117.476 120.300 0.322 0.000 2.662 118 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 118 Y C -1.408 174.551 175.900 0.098 0.000 1.185 118 Y CA -1.074 57.151 58.100 0.208 0.000 1.074 118 Y CB 1.404 39.762 38.460 -0.170 0.000 1.330 118 Y HN 0.412 nan 8.280 nan 0.000 0.458 119 S N 1.759 117.315 115.700 -0.240 0.000 2.614 119 S HA 0.484 4.953 4.470 -0.000 0.000 0.288 119 S C -1.638 172.815 174.600 -0.245 0.000 1.137 119 S CA -0.565 57.268 58.200 -0.612 0.000 0.992 119 S CB 0.468 62.897 63.200 -1.285 0.000 1.026 119 S HN 0.696 nan 8.310 nan 0.000 0.486 120 W N 4.529 125.777 121.300 -0.085 0.000 2.181 120 W HA 0.311 4.971 4.660 -0.000 0.000 0.335 120 W C 1.117 177.589 176.519 -0.079 0.000 1.310 120 W CA -0.383 56.951 57.345 -0.018 0.000 1.226 120 W CB 0.609 30.055 29.460 -0.023 0.000 1.155 120 W HN 0.617 nan 8.180 nan 0.000 0.565 121 L N 2.171 123.570 121.223 0.293 0.000 2.803 121 L HA 0.223 4.563 4.340 -0.000 0.000 0.246 121 L C 0.286 177.201 176.870 0.075 0.000 1.100 121 L CA 0.473 55.382 54.840 0.115 0.000 0.919 121 L CB 0.446 42.559 42.059 0.089 0.000 1.285 121 L HN 0.365 nan 8.230 nan 0.000 0.522 122 S N -0.348 115.404 115.700 0.087 0.000 2.482 122 S HA 0.355 4.825 4.470 -0.000 0.000 0.295 122 S C -1.321 173.223 174.600 -0.094 0.000 1.038 122 S CA -0.462 57.725 58.200 -0.021 0.000 0.968 122 S CB 0.906 64.088 63.200 -0.029 0.000 1.182 122 S HN -0.175 nan 8.310 nan 0.000 0.441 123 V N 5.705 125.475 119.914 -0.240 0.000 2.448 123 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 123 V C 0.150 176.053 176.094 -0.318 0.000 1.025 123 V CA -0.682 61.364 62.300 -0.423 0.000 0.859 123 V CB 1.720 33.066 31.823 -0.795 0.000 0.988 123 V HN 0.768 nan 8.190 nan 0.000 0.431 124 R N 3.563 123.866 120.500 -0.328 0.000 2.514 124 R HA 0.466 4.806 4.340 -0.000 0.000 0.296 124 R C -2.075 174.108 176.300 -0.195 0.000 1.012 124 R CA -0.607 55.392 56.100 -0.168 0.000 0.897 124 R CB 1.584 31.842 30.300 -0.070 0.000 1.184 124 R HN 0.642 nan 8.270 nan 0.000 0.440 125 Y N 2.314 122.687 120.300 0.121 0.000 2.385 125 Y HA 0.282 4.832 4.550 -0.000 0.000 0.341 125 Y C 0.190 176.166 175.900 0.126 0.000 0.965 125 Y CA -0.137 58.030 58.100 0.111 0.000 1.180 125 Y CB 2.091 40.597 38.460 0.077 0.000 1.139 125 Y HN 0.383 nan 8.280 nan 0.000 0.502 126 T N 3.445 118.170 114.554 0.285 0.000 2.895 126 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 126 T C -1.446 173.407 174.700 0.253 0.000 1.014 126 T CA -0.678 61.557 62.100 0.225 0.000 1.037 126 T CB 1.035 70.008 68.868 0.174 0.000 1.006 126 T HN 0.394 nan 8.240 nan 0.000 0.468 127 Y N 2.938 123.260 120.300 0.037 0.000 2.377 127 Y HA 0.632 5.182 4.550 -0.000 0.000 0.339 127 Y C -1.279 174.623 175.900 0.003 0.000 1.011 127 Y CA -1.770 56.344 58.100 0.023 0.000 1.093 127 Y CB 0.754 39.190 38.460 -0.040 0.000 1.201 127 Y HN 0.404 nan 8.280 nan 0.000 0.455 128 I N 8.385 128.511 120.570 -0.740 0.000 2.447 128 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 128 I C -2.709 172.893 176.117 -0.858 0.000 1.023 128 I CA -2.714 58.228 61.300 -0.596 0.000 1.083 128 I CB 2.008 39.889 38.000 -0.198 0.000 1.245 128 I HN 0.488 nan 8.210 nan 0.000 0.434 129 P HA 0.201 nan 4.420 nan 0.000 0.286 129 P C -0.002 177.228 177.300 -0.117 0.000 1.269 129 P CA -0.276 62.640 63.100 -0.307 0.000 0.787 129 P CB 1.088 32.736 31.700 -0.087 0.000 0.920 130 S N 1.386 117.062 115.700 -0.041 0.000 2.562 130 S HA 0.332 4.802 4.470 -0.000 0.000 0.246 130 S C 0.618 175.237 174.600 0.032 0.000 1.056 130 S CA -0.492 57.706 58.200 -0.003 0.000 1.042 130 S CB -1.293 61.909 63.200 0.003 0.000 0.822 130 S HN 0.667 nan 8.310 nan 0.000 0.465 131 C N -1.485 117.854 119.300 0.064 0.000 3.259 131 C HA 0.897 5.357 4.460 -0.000 0.000 0.328 131 C C -3.222 171.818 174.990 0.084 0.000 1.425 131 C CA -2.180 56.882 59.018 0.075 0.000 1.465 131 C CB 0.491 28.292 27.740 0.101 0.000 1.890 131 C HN 0.230 nan 8.230 nan 0.000 0.450 132 P HA 0.295 nan 4.420 nan 0.000 0.281 132 P C 0.677 177.866 177.300 -0.185 0.000 1.249 132 P CA -0.141 62.927 63.100 -0.053 0.000 0.810 132 P CB 1.058 32.710 31.700 -0.080 0.000 1.008 133 S N -0.729 114.707 115.700 -0.439 0.000 2.507 133 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 133 S C 1.768 175.746 174.600 -1.037 0.000 0.988 133 S CA 1.147 58.538 58.200 -1.348 0.000 0.944 133 S CB -0.878 61.527 63.200 -1.325 0.000 0.762 133 S HN 0.385 nan 8.310 nan 0.000 0.526 134 S N 1.011 116.416 115.700 -0.492 0.000 2.603 134 S HA 0.134 4.604 4.470 -0.000 0.000 0.220 134 S C 0.495 174.976 174.600 -0.198 0.000 0.967 134 S CA -0.024 57.996 58.200 -0.299 0.000 0.920 134 S CB -0.629 62.460 63.200 -0.184 0.000 0.773 134 S HN 0.641 nan 8.310 nan 0.000 0.529 135 T N 2.483 116.925 114.554 -0.188 0.000 2.910 135 T HA 0.596 4.946 4.350 -0.000 0.000 0.293 135 T C -0.187 174.549 174.700 0.061 0.000 1.015 135 T CA -0.154 61.935 62.100 -0.019 0.000 1.094 135 T CB 1.411 70.325 68.868 0.077 0.000 0.968 135 T HN 0.302 nan 8.240 nan 0.000 0.521 136 A N 1.599 124.472 122.820 0.088 0.000 2.304 136 A HA 0.876 5.196 4.320 -0.000 0.000 0.323 136 A C 0.385 178.051 177.584 0.137 0.000 1.195 136 A CA -0.213 51.898 52.037 0.123 0.000 0.826 136 A CB 0.649 19.691 19.000 0.071 0.000 1.184 136 A HN 1.275 nan 8.150 nan 0.000 0.496 137 G N 0.341 109.237 108.800 0.161 0.000 2.352 137 G HA2 0.570 4.530 3.960 -0.000 0.000 0.303 137 G HA3 0.570 4.530 3.960 -0.000 0.000 0.303 137 G C -0.760 174.168 174.900 0.047 0.000 1.593 137 G CA -0.014 45.146 45.100 0.100 0.000 0.963 137 G HN 1.943 nan 8.290 nan 0.000 0.685 138 S N -0.153 115.542 115.700 -0.008 0.000 2.570 138 S HA 0.858 5.328 4.470 -0.000 0.000 0.286 138 S C -0.568 173.895 174.600 -0.228 0.000 1.099 138 S CA -0.786 57.334 58.200 -0.134 0.000 0.913 138 S CB 2.293 65.436 63.200 -0.094 0.000 1.085 138 S HN 1.472 nan 8.310 nan 0.000 0.480 139 I N 1.196 121.487 120.570 -0.465 0.000 2.863 139 I HA 0.620 4.790 4.170 -0.000 0.000 0.311 139 I C -1.175 174.456 176.117 -0.810 0.000 1.026 139 I CA -0.737 60.263 61.300 -0.500 0.000 1.077 139 I CB 1.623 39.260 38.000 -0.606 0.000 1.262 139 I HN 0.799 nan 8.210 nan 0.000 0.461 140 H N 6.895 125.879 119.070 -0.142 0.000 2.947 140 H HA 0.521 5.077 4.556 -0.000 0.000 0.354 140 H C -1.324 173.969 175.328 -0.058 0.000 1.085 140 H CA -0.652 55.382 56.048 -0.023 0.000 1.253 140 H CB 1.980 31.814 29.762 0.120 0.000 1.757 140 H HN 0.476 nan 8.280 nan 0.000 0.523 141 M N 1.376 121.000 119.600 0.040 0.000 2.531 141 M HA 0.637 5.117 4.480 -0.000 0.000 0.286 141 M C -0.059 176.211 176.300 -0.050 0.000 1.232 141 M CA -0.744 54.502 55.300 -0.091 0.000 0.877 141 M CB 3.477 35.943 32.600 -0.224 0.000 1.726 141 M HN 0.801 nan 8.290 nan 0.000 0.463 142 G N 0.831 109.474 108.800 -0.261 0.000 2.451 142 G HA2 0.707 4.667 3.960 -0.000 0.000 0.292 142 G HA3 0.707 4.667 3.960 -0.000 0.000 0.292 142 G C -2.381 172.229 174.900 -0.483 0.000 1.427 142 G CA -0.614 44.317 45.100 -0.281 0.000 0.792 142 G HN 0.438 nan 8.290 nan 0.000 0.498 143 F N -0.024 119.931 119.950 0.008 0.000 2.538 143 F HA 0.727 5.254 4.527 -0.000 0.000 0.325 143 F C 0.528 176.234 175.800 -0.156 0.000 1.066 143 F CA -0.607 57.308 58.000 -0.140 0.000 0.946 143 F CB 2.419 41.278 39.000 -0.236 0.000 1.199 143 F HN 0.294 nan 8.300 nan 0.000 0.473 144 Q N 0.564 120.305 119.800 -0.099 0.000 2.433 144 Q HA 0.365 4.705 4.340 -0.000 0.000 0.279 144 Q C -1.180 174.640 176.000 -0.299 0.000 1.105 144 Q CA -0.663 55.119 55.803 -0.035 0.000 0.815 144 Q CB 2.690 31.444 28.738 0.026 0.000 1.403 144 Q HN 0.737 nan 8.270 nan 0.000 0.435 145 Y N -1.003 119.351 120.300 0.090 0.000 2.432 145 Y HA 0.162 4.712 4.550 -0.000 0.000 0.252 145 Y C -0.046 175.901 175.900 0.077 0.000 1.097 145 Y CA -0.395 57.752 58.100 0.078 0.000 1.250 145 Y CB 1.025 39.527 38.460 0.070 0.000 1.245 145 Y HN 0.495 nan 8.280 nan 0.000 0.522 146 D N -0.002 120.517 120.400 0.200 0.000 2.446 146 D HA 0.236 4.876 4.640 -0.000 0.000 0.251 146 D C 0.741 177.102 176.300 0.102 0.000 1.137 146 D CA -0.213 53.871 54.000 0.140 0.000 0.890 146 D CB 0.780 41.652 40.800 0.120 0.000 1.071 146 D HN -0.070 nan 8.370 nan 0.000 0.528 147 M N 2.396 122.055 119.600 0.099 0.000 2.331 147 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 147 M C 1.924 178.263 176.300 0.065 0.000 1.072 147 M CA 1.370 56.721 55.300 0.085 0.000 1.065 147 M CB -0.585 32.083 32.600 0.113 0.000 1.392 147 M HN 0.537 nan 8.290 nan 0.000 0.427 148 A N -0.790 122.066 122.820 0.060 0.000 1.969 148 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 148 A C 0.852 178.459 177.584 0.039 0.000 1.169 148 A CA 0.752 52.815 52.037 0.044 0.000 0.635 148 A CB -0.642 18.382 19.000 0.040 0.000 0.810 148 A HN 0.357 nan 8.150 nan 0.000 0.445 149 D N 1.386 121.815 120.400 0.048 0.000 2.472 149 D HA 0.187 4.827 4.640 -0.000 0.000 0.237 149 D C 0.328 176.646 176.300 0.030 0.000 1.141 149 D CA 0.610 54.634 54.000 0.041 0.000 0.875 149 D CB 0.441 41.274 40.800 0.054 0.000 1.192 149 D HN 0.217 nan 8.370 nan 0.000 0.450 150 T N 0.692 115.258 114.554 0.019 0.000 2.900 150 T HA 0.189 4.539 4.350 -0.000 0.000 0.307 150 T C 0.504 175.208 174.700 0.006 0.000 1.065 150 T CA -0.697 61.409 62.100 0.011 0.000 1.105 150 T CB 0.706 69.576 68.868 0.004 0.000 0.979 150 T HN 0.040 nan 8.240 nan 0.000 0.544 151 V N 4.237 124.151 119.914 0.000 0.000 2.508 151 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 151 V C -1.858 174.225 176.094 -0.019 0.000 1.041 151 V CA -1.817 60.478 62.300 -0.008 0.000 1.016 151 V CB -0.070 31.746 31.823 -0.011 0.000 0.984 151 V HN 0.752 nan 8.190 nan 0.000 0.478 152 P HA -0.017 nan 4.420 nan 0.000 0.268 152 P C 0.480 177.752 177.300 -0.046 0.000 1.189 152 P CA 0.409 63.483 63.100 -0.044 0.000 0.771 152 P CB 0.340 32.003 31.700 -0.060 0.000 0.822 153 V N -1.711 118.171 119.914 -0.053 0.000 3.382 153 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 153 V C 0.085 176.140 176.094 -0.064 0.000 1.529 153 V CA 0.377 62.647 62.300 -0.050 0.000 1.048 153 V CB 0.004 31.805 31.823 -0.036 0.000 0.878 153 V HN 0.570 nan 8.190 nan 0.000 0.442 154 S N -0.772 114.877 115.700 -0.086 0.000 2.538 154 S HA 0.565 5.034 4.470 -0.000 0.000 0.288 154 S C 0.463 174.964 174.600 -0.165 0.000 1.108 154 S CA 0.222 58.358 58.200 -0.107 0.000 0.971 154 S CB 2.167 65.314 63.200 -0.089 0.000 1.041 154 S HN 0.760 nan 8.310 nan 0.000 0.483 155 V N 2.924 122.710 119.914 -0.213 0.000 2.546 155 V HA -0.191 3.929 4.120 -0.000 0.000 0.254 155 V C 2.140 178.039 176.094 -0.326 0.000 1.076 155 V CA 2.687 64.765 62.300 -0.370 0.000 1.087 155 V CB -1.010 30.547 31.823 -0.443 0.000 0.674 155 V HN 0.996 nan 8.190 nan 0.000 0.470 156 N N -0.111 118.459 118.700 -0.218 0.000 2.083 156 N HA -0.178 4.561 4.740 -0.000 0.000 0.190 156 N C 1.900 177.284 175.510 -0.210 0.000 1.047 156 N CA 2.256 55.193 53.050 -0.189 0.000 0.845 156 N CB -0.407 38.008 38.487 -0.120 0.000 1.025 156 N HN 0.672 nan 8.380 nan 0.000 0.428 157 Q N 0.556 120.261 119.800 -0.159 0.000 2.133 157 Q HA -0.187 4.152 4.340 -0.000 0.000 0.208 157 Q C 2.230 178.119 176.000 -0.185 0.000 0.991 157 Q CA 1.191 56.913 55.803 -0.136 0.000 0.867 157 Q CB -0.279 28.401 28.738 -0.096 0.000 0.911 157 Q HN 0.443 nan 8.270 nan 0.000 0.417 158 L N 0.984 122.062 121.223 -0.241 0.000 2.201 158 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 158 L C 2.507 179.001 176.870 -0.626 0.000 1.105 158 L CA 1.183 55.845 54.840 -0.296 0.000 0.775 158 L CB -0.230 41.694 42.059 -0.224 0.000 0.913 158 L HN 0.289 nan 8.230 nan 0.000 0.440 159 S N -1.001 114.229 115.700 -0.783 0.000 2.442 159 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 159 S C 1.586 175.848 174.600 -0.563 0.000 1.007 159 S CA 1.075 58.565 58.200 -1.183 0.000 0.965 159 S CB -0.444 62.420 63.200 -0.560 0.000 0.773 159 S HN 0.525 nan 8.310 nan 0.000 0.504 160 N N 1.345 119.861 118.700 -0.306 0.000 2.333 160 N HA 0.196 4.936 4.740 -0.000 0.000 0.178 160 N C 0.688 176.171 175.510 -0.045 0.000 1.018 160 N CA 0.230 53.206 53.050 -0.123 0.000 0.882 160 N CB -0.395 38.042 38.487 -0.084 0.000 0.984 160 N HN 0.433 nan 8.380 nan 0.000 0.434 161 L N 1.641 122.832 121.223 -0.054 0.000 2.489 161 L HA -0.052 4.288 4.340 -0.000 0.000 0.285 161 L C 1.103 178.056 176.870 0.139 0.000 1.259 161 L CA -0.270 54.605 54.840 0.058 0.000 0.828 161 L CB 0.081 42.163 42.059 0.038 0.000 1.094 161 L HN 0.086 nan 8.230 nan 0.000 0.524 162 R N 1.503 122.146 120.500 0.237 0.000 2.491 162 R HA 0.257 4.597 4.340 -0.000 0.000 0.283 162 R C 0.488 176.970 176.300 0.303 0.000 1.072 162 R CA 0.117 56.391 56.100 0.290 0.000 1.048 162 R CB 0.225 30.774 30.300 0.416 0.000 0.983 162 R HN 0.746 nan 8.270 nan 0.000 0.450 163 G N 3.604 112.557 108.800 0.254 0.000 2.338 163 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.296 163 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.296 163 G C -0.433 174.543 174.900 0.127 0.000 1.040 163 G CA 0.545 45.772 45.100 0.212 0.000 1.004 163 G HN 0.738 nan 8.290 nan 0.000 0.509 164 Y N 0.001 120.309 120.300 0.014 0.000 2.426 164 Y HA 0.469 5.018 4.550 -0.000 0.000 0.344 164 Y C 0.509 176.394 175.900 -0.025 0.000 1.256 164 Y CA -0.262 57.824 58.100 -0.023 0.000 1.451 164 Y CB 1.146 39.609 38.460 0.004 0.000 1.342 164 Y HN 0.770 nan 8.280 nan 0.000 0.600 165 V N 2.280 121.662 119.914 -0.888 0.000 2.852 165 V HA 0.557 4.677 4.120 -0.000 0.000 0.300 165 V C -0.724 174.842 176.094 -0.881 0.000 1.205 165 V CA -0.780 61.062 62.300 -0.764 0.000 0.940 165 V CB 0.848 32.464 31.823 -0.346 0.000 1.047 165 V HN 0.846 nan 8.190 nan 0.000 0.429 166 S N 1.784 117.058 115.700 -0.711 0.000 2.632 166 S HA 1.043 5.513 4.470 -0.000 0.000 0.289 166 S C -0.292 174.061 174.600 -0.413 0.000 1.115 166 S CA 0.284 58.140 58.200 -0.573 0.000 0.889 166 S CB 2.080 65.096 63.200 -0.306 0.000 1.116 166 S HN 2.617 nan 8.310 nan 0.000 0.486 167 G N 1.654 110.205 108.800 -0.415 0.000 2.376 167 G HA2 0.337 4.296 3.960 -0.000 0.000 0.302 167 G HA3 0.337 4.296 3.960 -0.000 0.000 0.302 167 G C -2.072 172.614 174.900 -0.356 0.000 1.586 167 G CA -0.962 43.938 45.100 -0.333 0.000 0.907 167 G HN 0.786 nan 8.290 nan 0.000 0.655 168 Q N 0.345 119.892 119.800 -0.423 0.000 2.315 168 Q HA 0.258 4.598 4.340 -0.000 0.000 0.289 168 Q C 1.565 177.300 176.000 -0.441 0.000 1.044 168 Q CA -0.069 55.415 55.803 -0.531 0.000 0.920 168 Q CB 1.498 29.549 28.738 -1.146 0.000 1.214 168 Q HN 0.441 nan 8.270 nan 0.000 0.392 169 V N 2.559 122.368 119.914 -0.175 0.000 2.439 169 V HA -0.241 3.878 4.120 -0.000 0.000 0.253 169 V C 1.310 177.515 176.094 0.186 0.000 1.074 169 V CA 1.970 64.308 62.300 0.063 0.000 1.076 169 V CB -0.671 31.242 31.823 0.151 0.000 0.664 169 V HN 0.975 nan 8.190 nan 0.000 0.461 170 W N -1.061 120.290 121.300 0.086 0.000 3.353 170 W HA 0.476 5.136 4.660 -0.000 0.000 0.304 170 W C 0.704 177.235 176.519 0.019 0.000 1.273 170 W CA 0.221 57.593 57.345 0.044 0.000 1.773 170 W CB -0.636 28.834 29.460 0.016 0.000 1.095 170 W HN 0.247 nan 8.180 nan 0.000 0.676 171 S N -0.216 115.295 115.700 -0.315 0.000 2.776 171 S HA 0.682 5.152 4.470 -0.000 0.000 0.306 171 S C 1.085 175.600 174.600 -0.141 0.000 1.114 171 S CA 0.459 58.482 58.200 -0.294 0.000 0.973 171 S CB 1.101 63.972 63.200 -0.549 0.000 1.250 171 S HN 0.623 nan 8.310 nan 0.000 0.549 172 G N 0.536 109.248 108.800 -0.147 0.000 2.175 172 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 172 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 172 G C 1.023 175.824 174.900 -0.165 0.000 0.982 172 G CA 1.216 46.244 45.100 -0.122 0.000 0.641 172 G HN 1.501 nan 8.290 nan 0.000 0.527 173 S N 0.297 115.907 115.700 -0.150 0.000 2.440 173 S HA 0.164 4.634 4.470 -0.000 0.000 0.238 173 S C 2.592 177.092 174.600 -0.167 0.000 1.010 173 S CA 1.751 59.862 58.200 -0.148 0.000 0.972 173 S CB -0.431 62.712 63.200 -0.094 0.000 0.774 173 S HN 1.835 nan 8.310 nan 0.000 0.501 174 A N 2.025 124.742 122.820 -0.172 0.000 1.948 174 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 174 A C 2.387 179.781 177.584 -0.315 0.000 1.177 174 A CA 1.594 53.512 52.037 -0.198 0.000 0.636 174 A CB -1.800 17.092 19.000 -0.180 0.000 0.815 174 A HN 0.735 nan 8.150 nan 0.000 0.449 175 G N -0.329 108.231 108.800 -0.401 0.000 2.586 175 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 175 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 175 G C 1.306 175.921 174.900 -0.477 0.000 1.128 175 G CA 0.954 45.652 45.100 -0.670 0.000 0.774 175 G HN 0.599 nan 8.290 nan 0.000 0.543 176 L N 1.833 122.885 121.223 -0.286 0.000 1.997 176 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 176 L C 2.928 179.723 176.870 -0.126 0.000 1.074 176 L CA 2.446 57.166 54.840 -0.199 0.000 0.763 176 L CB -1.271 40.688 42.059 -0.166 0.000 0.890 176 L HN 0.422 nan 8.230 nan 0.000 0.434 177 C N -1.544 117.698 119.300 -0.097 0.000 2.393 177 C HA -0.208 4.252 4.460 -0.000 0.000 0.292 177 C C 2.451 177.562 174.990 0.202 0.000 1.347 177 C CA 0.701 59.735 59.018 0.026 0.000 1.810 177 C CB -2.368 25.399 27.740 0.045 0.000 1.899 177 C HN 0.614 nan 8.230 nan 0.000 0.532 178 F N 1.089 120.985 119.950 -0.090 0.000 2.118 178 F HA 0.082 4.609 4.527 -0.000 0.000 0.293 178 F C 2.686 178.415 175.800 -0.118 0.000 1.102 178 F CA 1.089 59.035 58.000 -0.089 0.000 1.247 178 F CB -0.208 38.748 39.000 -0.072 0.000 1.017 178 F HN 0.137 nan 8.300 nan 0.000 0.475 179 I N 0.246 120.859 120.570 0.071 0.000 2.133 179 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 179 I C 1.978 178.018 176.117 -0.129 0.000 1.074 179 I CA 1.159 62.404 61.300 -0.092 0.000 1.342 179 I CB -0.670 37.180 38.000 -0.250 0.000 1.053 179 I HN 0.125 nan 8.210 nan 0.000 0.404 180 N N 0.900 119.526 118.700 -0.122 0.000 2.223 180 N HA -0.089 4.651 4.740 -0.000 0.000 0.185 180 N C 1.244 176.709 175.510 -0.075 0.000 1.016 180 N CA 1.497 54.481 53.050 -0.110 0.000 0.863 180 N CB -0.277 38.151 38.487 -0.098 0.000 0.983 180 N HN 0.528 nan 8.380 nan 0.000 0.429 181 G N 0.481 109.256 108.800 -0.041 0.000 2.325 181 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.248 181 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.248 181 G C 0.305 175.191 174.900 -0.022 0.000 1.108 181 G CA 0.693 45.773 45.100 -0.033 0.000 0.881 181 G HN 0.612 nan 8.290 nan 0.000 0.494 182 T N -3.330 111.220 114.554 -0.006 0.000 2.893 182 T HA 0.838 5.187 4.350 -0.000 0.000 0.281 182 T C 0.777 175.482 174.700 0.009 0.000 1.027 182 T CA 0.807 62.902 62.100 -0.007 0.000 0.953 182 T CB 1.011 69.871 68.868 -0.015 0.000 1.434 182 T HN 1.658 nan 8.240 nan 0.000 0.597 183 R N -0.508 119.995 120.500 0.004 0.000 2.316 183 R HA 0.510 4.850 4.340 -0.000 0.000 0.314 183 R C 0.362 176.678 176.300 0.027 0.000 1.069 183 R CA -0.586 55.520 56.100 0.011 0.000 0.959 183 R CB -1.562 28.739 30.300 0.002 0.000 0.987 183 R HN 0.856 nan 8.270 nan 0.000 0.446 184 C N 2.779 122.110 119.300 0.051 0.000 2.576 184 C HA 0.633 5.093 4.460 -0.000 0.000 0.401 184 C C 1.915 176.932 174.990 0.045 0.000 1.314 184 C CA 0.442 59.508 59.018 0.081 0.000 1.855 184 C CB 0.180 28.023 27.740 0.171 0.000 2.537 184 C HN 1.104 nan 8.230 nan 0.000 0.578 185 S N 1.935 117.648 115.700 0.022 0.000 3.145 185 S HA 0.290 4.760 4.470 -0.000 0.000 0.174 185 S C 0.219 174.821 174.600 0.004 0.000 0.981 185 S CA 0.257 58.460 58.200 0.005 0.000 1.620 185 S CB -0.220 62.972 63.200 -0.013 0.000 0.569 185 S HN 0.758 nan 8.310 nan 0.000 0.523 186 D N 1.198 121.588 120.400 -0.015 0.000 2.347 186 D HA 0.395 5.035 4.640 -0.000 0.000 0.235 186 D C 0.675 176.950 176.300 -0.042 0.000 1.149 186 D CA 0.230 54.218 54.000 -0.020 0.000 0.850 186 D CB 1.020 41.805 40.800 -0.024 0.000 1.061 186 D HN 0.361 nan 8.370 nan 0.000 0.487 187 T N -0.552 113.985 114.554 -0.028 0.000 3.085 187 T HA 0.193 4.542 4.350 -0.000 0.000 0.264 187 T C 1.811 176.478 174.700 -0.055 0.000 1.019 187 T CA 0.339 62.400 62.100 -0.066 0.000 0.910 187 T CB 0.038 68.909 68.868 0.006 0.000 1.059 187 T HN 0.207 nan 8.240 nan 0.000 0.542 188 S N 1.748 117.427 115.700 -0.036 0.000 2.469 188 S HA -0.037 4.432 4.470 -0.000 0.000 0.238 188 S C 2.093 176.657 174.600 -0.061 0.000 0.998 188 S CA 1.666 59.845 58.200 -0.035 0.000 0.957 188 S CB -0.838 62.348 63.200 -0.024 0.000 0.764 188 S HN 0.616 nan 8.310 nan 0.000 0.514 189 T N -0.816 113.689 114.554 -0.081 0.000 3.040 189 T HA 0.625 4.975 4.350 -0.000 0.000 0.250 189 T C 0.679 175.299 174.700 -0.134 0.000 1.058 189 T CA 0.680 62.718 62.100 -0.103 0.000 0.988 189 T CB -0.310 68.502 68.868 -0.094 0.000 0.993 189 T HN 0.459 nan 8.240 nan 0.000 0.519 190 A N 1.295 124.025 122.820 -0.149 0.000 2.371 190 A HA 0.642 4.962 4.320 -0.000 0.000 0.257 190 A C 0.020 177.519 177.584 -0.141 0.000 1.089 190 A CA -0.540 51.385 52.037 -0.186 0.000 0.794 190 A CB 0.016 18.826 19.000 -0.317 0.000 1.029 190 A HN 0.611 nan 8.150 nan 0.000 0.488 191 I N 2.308 122.813 120.570 -0.108 0.000 2.347 191 I HA 0.370 4.540 4.170 -0.000 0.000 0.283 191 I C 0.223 176.338 176.117 -0.003 0.000 1.058 191 I CA 0.245 61.508 61.300 -0.062 0.000 1.202 191 I CB 0.616 38.612 38.000 -0.006 0.000 1.386 191 I HN 0.554 nan 8.210 nan 0.000 0.475 192 S N 3.850 119.553 115.700 0.004 0.000 2.542 192 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 192 S C -0.909 173.760 174.600 0.115 0.000 1.148 192 S CA -0.359 57.900 58.200 0.099 0.000 0.886 192 S CB 2.148 65.447 63.200 0.165 0.000 1.109 192 S HN 0.519 nan 8.310 nan 0.000 0.458 193 T N 1.545 116.186 114.554 0.145 0.000 2.901 193 T HA 0.828 5.178 4.350 -0.000 0.000 0.293 193 T C -0.738 174.116 174.700 0.256 0.000 1.084 193 T CA -0.014 62.180 62.100 0.157 0.000 1.008 193 T CB 1.664 70.567 68.868 0.059 0.000 1.170 193 T HN 1.005 nan 8.240 nan 0.000 0.509 194 T N 1.334 116.056 114.554 0.280 0.000 2.908 194 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 194 T C -0.626 174.233 174.700 0.264 0.000 1.034 194 T CA -0.897 61.334 62.100 0.219 0.000 1.010 194 T CB 1.164 70.078 68.868 0.077 0.000 1.068 194 T HN 0.593 nan 8.240 nan 0.000 0.481 195 L N 3.602 124.807 121.223 -0.030 0.000 2.290 195 L HA 0.317 4.657 4.340 -0.000 0.000 0.284 195 L C 0.074 176.861 176.870 -0.138 0.000 1.078 195 L CA -0.601 54.016 54.840 -0.372 0.000 0.815 195 L CB 0.579 42.273 42.059 -0.608 0.000 1.162 195 L HN 0.898 nan 8.230 nan 0.000 0.435 196 D N 5.077 125.448 120.400 -0.047 0.000 2.545 196 D HA -0.097 4.543 4.640 -0.000 0.000 0.227 196 D C 1.178 177.481 176.300 0.005 0.000 1.150 196 D CA -0.144 53.863 54.000 0.013 0.000 1.046 196 D CB 0.920 41.755 40.800 0.058 0.000 1.098 196 D HN 0.374 nan 8.370 nan 0.000 0.502 197 V N 2.854 122.761 119.914 -0.012 0.000 2.688 197 V HA -0.309 3.811 4.120 -0.000 0.000 0.256 197 V C 1.839 177.940 176.094 0.012 0.000 1.084 197 V CA 2.175 64.485 62.300 0.018 0.000 1.103 197 V CB -0.455 31.384 31.823 0.026 0.000 0.688 197 V HN 0.499 nan 8.190 nan 0.000 0.480 198 S N 0.254 115.954 115.700 -0.000 0.000 2.392 198 S HA -0.180 4.289 4.470 -0.000 0.000 0.232 198 S C 0.943 175.536 174.600 -0.013 0.000 1.041 198 S CA 1.833 60.026 58.200 -0.010 0.000 1.026 198 S CB -0.255 62.940 63.200 -0.009 0.000 0.845 198 S HN 0.738 nan 8.310 nan 0.000 0.465 199 K N 0.815 121.210 120.400 -0.008 0.000 2.827 199 K HA 0.495 4.814 4.320 -0.000 0.000 0.186 199 K C -1.457 175.138 176.600 -0.007 0.000 1.093 199 K CA -0.009 56.264 56.287 -0.023 0.000 0.993 199 K CB 0.988 33.455 32.500 -0.054 0.000 1.199 199 K HN -0.017 nan 8.250 nan 0.000 0.598 200 L N -1.020 120.232 121.223 0.049 0.000 2.235 200 L HA 0.613 4.953 4.340 -0.000 0.000 0.260 200 L C 1.885 178.822 176.870 0.111 0.000 1.025 200 L CA -0.535 54.387 54.840 0.136 0.000 0.836 200 L CB 0.322 42.534 42.059 0.254 0.000 1.395 200 L HN 0.443 nan 8.230 nan 0.000 0.443 201 G N 0.079 108.994 108.800 0.191 0.000 2.739 201 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 201 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 201 G C 0.411 175.278 174.900 -0.056 0.000 1.298 201 G CA 0.831 45.986 45.100 0.091 0.000 0.804 201 G HN 0.571 nan 8.290 nan 0.000 0.623 202 K N -1.076 119.167 120.400 -0.262 0.000 2.280 202 K HA 0.516 4.836 4.320 -0.000 0.000 0.234 202 K C 0.756 177.154 176.600 -0.336 0.000 1.028 202 K CA -0.812 55.247 56.287 -0.380 0.000 0.882 202 K CB 2.084 34.208 32.500 -0.626 0.000 1.194 202 K HN 0.089 nan 8.250 nan 0.000 0.458 203 K N 0.164 120.367 120.400 -0.329 0.000 2.276 203 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 203 K C -0.555 175.614 176.600 -0.719 0.000 1.052 203 K CA 0.304 56.310 56.287 -0.469 0.000 0.984 203 K CB 0.417 32.594 32.500 -0.538 0.000 0.836 203 K HN 0.458 nan 8.250 nan 0.000 0.490 204 W N 0.930 122.053 121.300 -0.295 0.000 2.296 204 W HA 0.321 4.981 4.660 -0.000 0.000 0.316 204 W C -0.936 175.315 176.519 -0.448 0.000 1.022 204 W CA -0.979 56.176 57.345 -0.315 0.000 1.324 204 W CB 0.619 29.965 29.460 -0.191 0.000 1.227 204 W HN -0.079 nan 8.180 nan 0.000 0.409 205 Y N 4.214 124.323 120.300 -0.319 0.000 2.496 205 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 205 Y C -1.716 174.140 175.900 -0.073 0.000 1.140 205 Y CA -2.691 55.222 58.100 -0.310 0.000 1.166 205 Y CB 1.287 39.408 38.460 -0.565 0.000 1.249 205 Y HN 0.097 nan 8.280 nan 0.000 0.479 206 P HA 0.034 nan 4.420 nan 0.000 0.288 206 P C -1.281 176.359 177.300 0.566 0.000 1.267 206 P CA -0.321 63.016 63.100 0.394 0.000 0.815 206 P CB 0.909 32.768 31.700 0.266 0.000 0.989 207 Y N 3.719 124.218 120.300 0.333 0.000 2.569 207 Y HA 0.216 4.766 4.550 -0.000 0.000 0.332 207 Y C 0.112 176.104 175.900 0.153 0.000 1.120 207 Y CA 0.292 58.489 58.100 0.162 0.000 1.416 207 Y CB 0.055 38.574 38.460 0.097 0.000 1.210 207 Y HN 0.245 nan 8.280 nan 0.000 0.528 208 K N 2.637 123.316 120.400 0.464 0.000 2.281 208 K HA 0.509 4.829 4.320 -0.000 0.000 0.242 208 K C -0.821 176.002 176.600 0.373 0.000 0.971 208 K CA -0.677 55.835 56.287 0.376 0.000 0.834 208 K CB 1.477 34.141 32.500 0.274 0.000 1.181 208 K HN 0.674 nan 8.250 nan 0.000 0.435 209 T N -1.606 113.084 114.554 0.226 0.000 2.859 209 T HA 0.254 4.603 4.350 -0.000 0.000 0.281 209 T C 1.045 175.467 174.700 -0.463 0.000 1.005 209 T CA -0.562 61.532 62.100 -0.010 0.000 1.025 209 T CB 1.611 70.605 68.868 0.210 0.000 0.977 209 T HN 0.320 nan 8.240 nan 0.000 0.458 210 S N 1.986 116.860 115.700 -1.377 0.000 2.378 210 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 210 S C 2.307 176.782 174.600 -0.209 0.000 1.052 210 S CA 2.000 59.769 58.200 -0.719 0.000 1.084 210 S CB -1.075 61.713 63.200 -0.688 0.000 0.950 210 S HN 0.991 nan 8.310 nan 0.000 0.440 211 A N 1.072 123.799 122.820 -0.154 0.000 1.849 211 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 211 A C 1.877 179.477 177.584 0.027 0.000 1.225 211 A CA 2.433 54.464 52.037 -0.011 0.000 0.653 211 A CB -1.630 17.389 19.000 0.031 0.000 0.844 211 A HN 0.631 nan 8.150 nan 0.000 0.453 212 D N -2.362 118.060 120.400 0.038 0.000 2.172 212 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 212 D C 1.691 178.025 176.300 0.056 0.000 0.999 212 D CA 1.974 56.002 54.000 0.047 0.000 0.856 212 D CB -0.267 40.571 40.800 0.063 0.000 0.934 212 D HN 0.572 nan 8.370 nan 0.000 0.453 213 Y N 0.716 120.989 120.300 -0.045 0.000 2.030 213 Y HA -0.277 4.273 4.550 -0.000 0.000 0.274 213 Y C 2.289 178.172 175.900 -0.029 0.000 1.153 213 Y CA 2.498 60.576 58.100 -0.036 0.000 1.115 213 Y CB -0.902 37.512 38.460 -0.077 0.000 0.969 213 Y HN 0.031 nan 8.280 nan 0.000 0.488 214 A N -0.296 122.646 122.820 0.204 0.000 1.903 214 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 214 A C 2.215 179.773 177.584 -0.043 0.000 1.191 214 A CA 2.742 54.829 52.037 0.084 0.000 0.638 214 A CB -1.596 17.471 19.000 0.113 0.000 0.823 214 A HN 0.616 nan 8.150 nan 0.000 0.451 215 T N 0.131 114.671 114.554 -0.023 0.000 2.699 215 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 215 T C 2.140 176.799 174.700 -0.068 0.000 1.036 215 T CA 1.913 63.994 62.100 -0.031 0.000 1.147 215 T CB -0.462 68.399 68.868 -0.011 0.000 0.862 215 T HN 0.666 nan 8.240 nan 0.000 0.446 216 A N 0.557 123.308 122.820 -0.114 0.000 1.968 216 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 216 A C 2.472 179.947 177.584 -0.182 0.000 1.169 216 A CA 0.947 52.902 52.037 -0.138 0.000 0.638 216 A CB -0.581 18.327 19.000 -0.153 0.000 0.812 216 A HN 0.389 nan 8.150 nan 0.000 0.446 217 V N -0.255 119.495 119.914 -0.273 0.000 2.871 217 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 217 V C 2.646 178.675 176.094 -0.109 0.000 1.082 217 V CA 1.364 63.522 62.300 -0.238 0.000 1.105 217 V CB -0.990 30.642 31.823 -0.318 0.000 0.713 217 V HN 0.586 nan 8.190 nan 0.000 0.473 218 G N 0.208 108.958 108.800 -0.083 0.000 2.408 218 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 218 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 218 G C 1.598 176.476 174.900 -0.037 0.000 1.150 218 G CA 1.207 46.282 45.100 -0.042 0.000 0.776 218 G HN 0.371 nan 8.290 nan 0.000 0.542 219 V N 0.520 120.407 119.914 -0.046 0.000 2.220 219 V HA 0.011 4.131 4.120 -0.000 0.000 0.246 219 V C 0.818 176.893 176.094 -0.031 0.000 1.049 219 V CA 2.115 64.395 62.300 -0.034 0.000 1.003 219 V CB -0.344 31.456 31.823 -0.037 0.000 0.634 219 V HN 0.503 nan 8.190 nan 0.000 0.444 220 D N -3.127 117.248 120.400 -0.042 0.000 2.937 220 D HA 0.245 4.885 4.640 -0.000 0.000 0.215 220 D C 0.234 176.505 176.300 -0.047 0.000 1.274 220 D CA 0.234 54.215 54.000 -0.032 0.000 0.869 220 D CB 1.969 42.757 40.800 -0.020 0.000 1.675 220 D HN -0.058 nan 8.370 nan 0.000 0.538 221 V N 4.576 124.470 119.914 -0.034 0.000 2.250 221 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 221 V C 1.629 177.706 176.094 -0.028 0.000 1.060 221 V CA 2.382 64.661 62.300 -0.034 0.000 1.030 221 V CB -0.659 31.164 31.823 0.001 0.000 0.643 221 V HN 0.742 nan 8.190 nan 0.000 0.445 222 N N -0.080 118.616 118.700 -0.005 0.000 2.133 222 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 222 N C 1.605 177.118 175.510 0.005 0.000 1.012 222 N CA 2.251 55.307 53.050 0.010 0.000 0.871 222 N CB -0.428 38.067 38.487 0.014 0.000 1.011 222 N HN 0.552 nan 8.380 nan 0.000 0.435 223 I N 1.289 121.845 120.570 -0.023 0.000 2.623 223 I HA -0.229 3.941 4.170 -0.000 0.000 0.261 223 I C 2.212 178.316 176.117 -0.021 0.000 1.204 223 I CA 0.618 61.903 61.300 -0.026 0.000 1.444 223 I CB -0.358 37.608 38.000 -0.057 0.000 1.094 223 I HN 0.096 nan 8.210 nan 0.000 0.451 224 A N -0.354 122.445 122.820 -0.035 0.000 1.929 224 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 224 A C 2.406 180.076 177.584 0.143 0.000 1.176 224 A CA 2.052 54.100 52.037 0.019 0.000 0.628 224 A CB -1.108 17.907 19.000 0.024 0.000 0.816 224 A HN 0.384 nan 8.150 nan 0.000 0.444 225 T N 0.836 115.467 114.554 0.128 0.000 2.760 225 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 225 T C -0.646 174.194 174.700 0.235 0.000 1.047 225 T CA 1.742 63.944 62.100 0.171 0.000 1.139 225 T CB -0.883 68.065 68.868 0.133 0.000 0.855 225 T HN 0.576 nan 8.240 nan 0.000 0.471 226 P HA 0.308 nan 4.420 nan 0.000 0.261 226 P C 0.578 178.053 177.300 0.292 0.000 1.352 226 P CA 0.360 63.582 63.100 0.203 0.000 0.891 226 P CB -0.049 31.713 31.700 0.104 0.000 1.383 227 L N -1.423 119.996 121.223 0.326 0.000 2.749 227 L HA 0.320 4.660 4.340 -0.000 0.000 0.242 227 L C 0.636 177.697 176.870 0.318 0.000 1.103 227 L CA 0.043 55.092 54.840 0.349 0.000 0.906 227 L CB 1.107 43.346 42.059 0.300 0.000 1.228 227 L HN -0.206 nan 8.230 nan 0.000 0.517 228 V N 0.157 120.183 119.914 0.188 0.000 2.891 228 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 228 V C -1.870 174.056 176.094 -0.279 0.000 1.171 228 V CA -1.271 60.953 62.300 -0.126 0.000 0.943 228 V CB 2.571 34.415 31.823 0.035 0.000 1.037 228 V HN -0.189 nan 8.190 nan 0.000 0.427 229 P HA 0.086 nan 4.420 nan 0.000 0.213 229 P C 0.283 177.586 177.300 0.005 0.000 1.170 229 P CA 2.204 65.144 63.100 -0.268 0.000 0.898 229 P CB 0.581 32.149 31.700 -0.220 0.000 0.787 230 A N -1.318 121.447 122.820 -0.093 0.000 2.506 230 A HA 0.688 5.008 4.320 -0.000 0.000 0.305 230 A C -1.099 176.401 177.584 -0.139 0.000 1.166 230 A CA -0.765 51.145 52.037 -0.211 0.000 0.638 230 A CB 1.014 19.629 19.000 -0.642 0.000 1.336 230 A HN 0.241 nan 8.150 nan 0.000 0.493 231 R N -0.677 119.748 120.500 -0.125 0.000 2.739 231 R HA 0.775 5.115 4.340 -0.000 0.000 0.271 231 R C -1.945 174.427 176.300 0.119 0.000 1.010 231 R CA -0.717 55.381 56.100 -0.004 0.000 0.897 231 R CB 1.290 31.578 30.300 -0.019 0.000 1.236 231 R HN 0.800 nan 8.270 nan 0.000 0.466 232 L N 1.962 123.223 121.223 0.063 0.000 2.289 232 L HA 0.450 4.789 4.340 -0.000 0.000 0.285 232 L C -1.046 175.722 176.870 -0.171 0.000 1.049 232 L CA -0.461 54.327 54.840 -0.086 0.000 0.804 232 L CB 1.886 43.733 42.059 -0.353 0.000 1.195 232 L HN 0.546 nan 8.230 nan 0.000 0.428 233 V N 6.589 126.380 119.914 -0.205 0.000 2.435 233 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 233 V C 0.018 176.015 176.094 -0.160 0.000 1.030 233 V CA -0.438 61.776 62.300 -0.143 0.000 0.881 233 V CB 1.439 33.203 31.823 -0.099 0.000 0.983 233 V HN 0.603 nan 8.190 nan 0.000 0.445 234 I N 3.768 124.265 120.570 -0.121 0.000 2.500 234 I HA 0.714 4.884 4.170 -0.000 0.000 0.286 234 I C -0.052 176.030 176.117 -0.057 0.000 1.063 234 I CA -0.506 60.729 61.300 -0.109 0.000 1.062 234 I CB 1.932 39.843 38.000 -0.149 0.000 1.223 234 I HN 0.692 nan 8.210 nan 0.000 0.435 235 A N 7.571 130.389 122.820 -0.003 0.000 2.340 235 A HA 0.969 5.288 4.320 -0.000 0.000 0.331 235 A C -1.000 176.623 177.584 0.065 0.000 1.140 235 A CA -0.501 51.555 52.037 0.031 0.000 0.801 235 A CB 1.388 20.410 19.000 0.035 0.000 1.234 235 A HN 0.709 nan 8.150 nan 0.000 0.469 236 L N 3.130 124.378 121.223 0.041 0.000 2.491 236 L HA 0.569 4.909 4.340 -0.000 0.000 0.267 236 L C -0.539 176.357 176.870 0.044 0.000 0.971 236 L CA -0.231 54.629 54.840 0.034 0.000 0.857 236 L CB 1.376 43.423 42.059 -0.020 0.000 1.226 236 L HN 0.891 nan 8.230 nan 0.000 0.408 237 L N -0.700 120.570 121.223 0.077 0.000 2.332 237 L HA 0.758 5.098 4.340 -0.000 0.000 0.242 237 L C -0.855 176.054 176.870 0.065 0.000 1.127 237 L CA -0.676 54.197 54.840 0.055 0.000 0.948 237 L CB 1.965 44.046 42.059 0.038 0.000 1.553 237 L HN 0.428 nan 8.230 nan 0.000 0.419 238 D N -0.106 120.326 120.400 0.054 0.000 2.835 238 D HA -0.119 4.521 4.640 -0.000 0.000 0.230 238 D C 0.239 176.573 176.300 0.057 0.000 1.130 238 D CA 1.214 55.249 54.000 0.057 0.000 0.738 238 D CB -1.361 39.485 40.800 0.076 0.000 1.090 238 D HN 1.044 nan 8.370 nan 0.000 0.433 239 G N -0.591 108.237 108.800 0.046 0.000 2.537 239 G HA2 0.499 4.459 3.960 -0.000 0.000 0.297 239 G HA3 0.499 4.459 3.960 -0.000 0.000 0.297 239 G C 0.942 175.865 174.900 0.038 0.000 1.310 239 G CA 0.271 45.399 45.100 0.047 0.000 1.027 239 G HN 0.160 nan 8.290 nan 0.000 0.505 240 S N -2.198 113.523 115.700 0.034 0.000 2.526 240 S HA 0.527 4.997 4.470 -0.000 0.000 0.220 240 S C 1.059 175.670 174.600 0.018 0.000 1.017 240 S CA 0.590 58.805 58.200 0.025 0.000 0.930 240 S CB 0.136 63.349 63.200 0.023 0.000 0.856 240 S HN 1.172 nan 8.310 nan 0.000 0.497 241 S N 0.769 116.480 115.700 0.019 0.000 2.568 241 S HA 0.754 5.224 4.470 -0.000 0.000 0.293 241 S C 0.546 175.154 174.600 0.013 0.000 1.089 241 S CA -0.274 57.934 58.200 0.014 0.000 0.945 241 S CB 1.467 64.675 63.200 0.013 0.000 1.077 241 S HN 0.003 nan 8.310 nan 0.000 0.485 242 S N 0.448 116.154 115.700 0.010 0.000 2.423 242 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 242 S C 0.754 175.359 174.600 0.009 0.000 1.014 242 S CA 1.462 59.668 58.200 0.009 0.000 0.965 242 S CB -0.159 63.046 63.200 0.008 0.000 0.785 242 S HN 0.787 nan 8.310 nan 0.000 0.495 243 T N 2.887 117.447 114.554 0.010 0.000 2.771 243 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 243 T C -0.001 174.706 174.700 0.013 0.000 0.954 243 T CA -0.177 61.929 62.100 0.010 0.000 1.045 243 T CB 1.303 70.176 68.868 0.009 0.000 0.917 243 T HN 0.434 nan 8.240 nan 0.000 0.484 244 A N 3.561 126.389 122.820 0.013 0.000 2.609 244 A HA 0.347 4.667 4.320 -0.000 0.000 0.232 244 A C 0.229 177.825 177.584 0.020 0.000 1.041 244 A CA -0.080 51.966 52.037 0.016 0.000 0.753 244 A CB -0.133 18.876 19.000 0.014 0.000 0.966 244 A HN 0.706 nan 8.150 nan 0.000 0.510 245 V N 1.524 121.454 119.914 0.026 0.000 2.680 245 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 245 V C 0.701 176.819 176.094 0.040 0.000 1.052 245 V CA -0.466 61.852 62.300 0.031 0.000 0.908 245 V CB 1.510 33.355 31.823 0.035 0.000 1.001 245 V HN 1.352 nan 8.190 nan 0.000 0.431 246 A N 2.621 125.465 122.820 0.040 0.000 2.526 246 A HA 0.545 4.865 4.320 -0.000 0.000 0.267 246 A C 1.102 178.729 177.584 0.072 0.000 1.095 246 A CA 0.685 52.751 52.037 0.048 0.000 0.775 246 A CB -0.079 18.944 19.000 0.038 0.000 1.036 246 A HN 1.369 nan 8.150 nan 0.000 0.510 247 A N 3.100 125.976 122.820 0.094 0.000 1.896 247 A HA 0.648 4.968 4.320 -0.000 0.000 0.213 247 A C 1.275 178.977 177.584 0.196 0.000 1.306 247 A CA 1.422 53.550 52.037 0.151 0.000 0.626 247 A CB -0.391 18.698 19.000 0.147 0.000 0.994 247 A HN 1.843 nan 8.150 nan 0.000 0.475 248 G N -1.301 107.632 108.800 0.222 0.000 2.604 248 G HA2 0.538 4.498 3.960 -0.000 0.000 0.242 248 G HA3 0.538 4.498 3.960 -0.000 0.000 0.242 248 G C -1.416 173.564 174.900 0.133 0.000 1.208 248 G CA -0.184 44.989 45.100 0.122 0.000 0.912 248 G HN 0.863 nan 8.290 nan 0.000 0.502 249 R N -1.093 119.451 120.500 0.074 0.000 2.663 249 R HA 0.662 5.002 4.340 -0.000 0.000 0.267 249 R C -1.735 174.635 176.300 0.117 0.000 1.038 249 R CA -0.920 55.214 56.100 0.056 0.000 0.886 249 R CB 1.528 31.785 30.300 -0.073 0.000 1.249 249 R HN 0.411 nan 8.270 nan 0.000 0.463 250 I N 2.621 123.238 120.570 0.078 0.000 2.355 250 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 250 I C -0.977 175.186 176.117 0.077 0.000 0.999 250 I CA -0.938 60.464 61.300 0.169 0.000 1.163 250 I CB 1.046 39.148 38.000 0.170 0.000 1.316 250 I HN 0.489 nan 8.210 nan 0.000 0.454 251 Y N 4.880 125.247 120.300 0.112 0.000 2.334 251 Y HA 0.373 4.923 4.550 -0.000 0.000 0.328 251 Y C 0.326 176.295 175.900 0.115 0.000 1.130 251 Y CA -0.418 57.733 58.100 0.085 0.000 1.163 251 Y CB 1.555 40.025 38.460 0.016 0.000 1.207 251 Y HN 0.494 nan 8.280 nan 0.000 0.471 252 C N 2.457 121.900 119.300 0.239 0.000 2.382 252 C HA 0.761 5.221 4.460 -0.000 0.000 0.327 252 C C -0.520 174.482 174.990 0.020 0.000 1.250 252 C CA -0.245 58.820 59.018 0.078 0.000 1.707 252 C CB -0.339 27.411 27.740 0.018 0.000 2.272 252 C HN 0.881 nan 8.230 nan 0.000 0.506 253 T N 6.076 120.579 114.554 -0.086 0.000 2.864 253 T HA 0.514 4.864 4.350 -0.000 0.000 0.310 253 T C -0.955 173.624 174.700 -0.202 0.000 1.040 253 T CA -0.149 61.835 62.100 -0.194 0.000 0.977 253 T CB 0.333 69.117 68.868 -0.140 0.000 0.976 253 T HN 0.723 nan 8.240 nan 0.000 0.459 254 Y N -0.362 119.877 120.300 -0.100 0.000 2.630 254 Y HA 0.891 5.441 4.550 -0.000 0.000 0.337 254 Y C -0.443 175.482 175.900 0.042 0.000 1.051 254 Y CA -1.448 56.598 58.100 -0.091 0.000 1.121 254 Y CB 1.132 39.509 38.460 -0.139 0.000 1.299 254 Y HN 0.320 nan 8.280 nan 0.000 0.498 255 T N 3.487 118.228 114.554 0.312 0.000 2.965 255 T HA 0.494 4.844 4.350 -0.000 0.000 0.306 255 T C -1.246 173.687 174.700 0.387 0.000 0.991 255 T CA -0.396 61.861 62.100 0.262 0.000 1.001 255 T CB 0.633 69.568 68.868 0.111 0.000 0.984 255 T HN 0.790 nan 8.240 nan 0.000 0.446 256 I N 2.281 123.085 120.570 0.390 0.000 2.740 256 I HA 0.496 4.665 4.170 -0.000 0.000 0.303 256 I C -0.968 175.215 176.117 0.110 0.000 1.044 256 I CA -0.951 60.517 61.300 0.280 0.000 1.064 256 I CB 2.134 40.266 38.000 0.220 0.000 1.249 256 I HN 0.486 nan 8.210 nan 0.000 0.433 257 Q N 6.923 126.762 119.800 0.066 0.000 2.322 257 Q HA 0.553 4.892 4.340 -0.000 0.000 0.265 257 Q C -1.424 174.634 176.000 0.097 0.000 0.985 257 Q CA -0.575 55.275 55.803 0.078 0.000 0.849 257 Q CB 2.370 31.192 28.738 0.139 0.000 1.274 257 Q HN 0.549 nan 8.270 nan 0.000 0.449 258 M N 4.270 123.799 119.600 -0.118 0.000 2.393 258 M HA 0.627 5.107 4.480 -0.000 0.000 0.316 258 M C -0.432 175.711 176.300 -0.262 0.000 1.087 258 M CA -0.689 54.436 55.300 -0.292 0.000 0.937 258 M CB 1.656 33.677 32.600 -0.964 0.000 1.668 258 M HN 0.600 nan 8.290 nan 0.000 0.438 259 I N -1.701 118.891 120.570 0.037 0.000 3.343 259 I HA 0.525 4.695 4.170 -0.000 0.000 0.315 259 I C -0.875 175.418 176.117 0.294 0.000 1.153 259 I CA -1.019 60.358 61.300 0.128 0.000 0.952 259 I CB 1.927 39.797 38.000 -0.217 0.000 1.287 259 I HN 0.864 nan 8.210 nan 0.000 0.472 260 E N -0.889 119.396 120.200 0.141 0.000 2.359 260 E HA -0.161 4.189 4.350 -0.000 0.000 0.157 260 E C -2.316 174.327 176.600 0.073 0.000 1.718 260 E CA -0.303 56.138 56.400 0.067 0.000 0.620 260 E CB -1.776 27.914 29.700 -0.016 0.000 1.057 260 E HN 0.464 nan 8.360 nan 0.000 0.322 261 P HA -0.060 nan 4.420 nan 0.000 0.269 261 P C -0.015 177.183 177.300 -0.171 0.000 1.200 261 P CA 0.578 63.530 63.100 -0.248 0.000 0.779 261 P CB 0.756 32.282 31.700 -0.289 0.000 0.841 262 T N -0.320 114.096 114.554 -0.230 0.000 2.893 262 T HA 0.558 4.908 4.350 -0.000 0.000 0.337 262 T C -1.496 173.088 174.700 -0.194 0.000 1.587 262 T CA -0.572 61.429 62.100 -0.165 0.000 1.066 262 T CB 0.339 69.137 68.868 -0.117 0.000 1.414 262 T HN 0.355 nan 8.240 nan 0.000 0.488 263 A N 2.626 125.356 122.820 -0.150 0.000 2.520 263 A HA 0.463 4.782 4.320 -0.000 0.000 0.245 263 A C 1.616 179.107 177.584 -0.154 0.000 1.072 263 A CA 0.675 52.626 52.037 -0.144 0.000 0.761 263 A CB -0.271 18.666 19.000 -0.105 0.000 1.004 263 A HN 1.120 nan 8.150 nan 0.000 0.499 264 S N 2.736 118.337 115.700 -0.165 0.000 2.381 264 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 264 S C 1.970 176.482 174.600 -0.145 0.000 1.052 264 S CA 1.872 59.972 58.200 -0.167 0.000 1.068 264 S CB -0.406 62.709 63.200 -0.142 0.000 0.918 264 S HN 1.211 nan 8.310 nan 0.000 0.448 265 A N 0.516 123.272 122.820 -0.107 0.000 2.206 265 A HA 0.501 4.821 4.320 -0.000 0.000 0.211 265 A C 2.062 179.602 177.584 -0.073 0.000 1.158 265 A CA 1.005 52.995 52.037 -0.079 0.000 0.761 265 A CB -0.798 18.167 19.000 -0.057 0.000 0.801 265 A HN 0.615 nan 8.150 nan 0.000 0.473 266 L N -0.968 120.203 121.223 -0.086 0.000 2.592 266 L HA 0.286 4.626 4.340 -0.000 0.000 0.227 266 L C 0.865 177.689 176.870 -0.076 0.000 1.127 266 L CA 0.775 55.573 54.840 -0.070 0.000 0.884 266 L CB -1.139 40.879 42.059 -0.068 0.000 1.065 266 L HN 0.496 nan 8.230 nan 0.000 0.457 267 N N 1.241 119.870 118.700 -0.118 0.000 2.444 267 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 267 N C -0.974 174.476 175.510 -0.101 0.000 1.069 267 N CA -0.099 52.862 53.050 -0.150 0.000 0.965 267 N CB 0.828 39.122 38.487 -0.322 0.000 1.092 267 N HN 0.588 nan 8.380 nan 0.000 0.476 268 N N 0.000 118.682 118.700 -0.030 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 53.074 53.050 0.040 0.000 0.885 268 N CB 0.000 38.509 38.487 0.037 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667