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 3c84_1_D DATA FIRST_RESID -1 DATA SEQUENCE KLHSQANLMR LKSDLFNRSP XYPGPTKDDP LTVTLGFTLQ DIVKADSSTN DATA SEQUENCE EVDLVYYEQQ RWKLNSLMWD PNEYGNITDF RTSAADIWTP DITAYSSTRP DATA SEQUENCE VQVLSPQIAV VTHDGSVMFI PAQRLSFMcD PTGVDSEEGA TcAVKFGSWV DATA SEQUENCE YSGFEIDLKT DTDQVDLSSY YASSKYEILS ATQTRQVQHY SCCPEPYIDV DATA SEQUENCE NLVVKFRERR 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 -1 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.581 176.600 -0.031 0.000 0.988 -1 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 -1 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 0 L N 1.447 122.619 121.223 -0.085 0.000 2.012 0 L HA -0.229 4.111 4.340 0.000 0.000 0.210 0 L C 2.110 178.982 176.870 0.002 0.000 1.073 0 L CA 2.007 56.801 54.840 -0.078 0.000 0.748 0 L CB -0.478 41.489 42.059 -0.155 0.000 0.891 0 L HN 0.354 nan 8.230 nan 0.000 0.431 1 H N -1.224 117.842 119.070 -0.006 0.000 2.357 1 H HA -0.144 4.412 4.556 0.000 0.000 0.301 1 H C 2.565 177.890 175.328 -0.005 0.000 1.082 1 H CA 1.279 57.323 56.048 -0.007 0.000 1.342 1 H CB 0.108 29.867 29.762 -0.005 0.000 1.389 1 H HN 0.422 nan 8.280 nan 0.000 0.511 2 S N 0.782 116.558 115.700 0.127 0.000 2.368 2 S HA -0.225 4.245 4.470 0.000 0.000 0.225 2 S C 1.983 176.605 174.600 0.037 0.000 1.030 2 S CA 1.221 59.464 58.200 0.071 0.000 0.999 2 S CB -0.242 62.990 63.200 0.055 0.000 0.844 2 S HN 0.463 nan 8.310 nan 0.000 0.459 3 Q N 1.262 121.078 119.800 0.027 0.000 2.050 3 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 3 Q C 2.681 178.679 176.000 -0.003 0.000 0.980 3 Q CA 1.463 57.268 55.803 0.003 0.000 0.840 3 Q CB -0.592 28.146 28.738 0.000 0.000 0.898 3 Q HN 0.765 nan 8.270 nan 0.000 0.424 4 A N 1.440 124.273 122.820 0.023 0.000 1.908 4 A HA -0.237 4.084 4.320 0.000 0.000 0.218 4 A C 1.780 179.367 177.584 0.005 0.000 1.181 4 A CA 1.663 53.711 52.037 0.019 0.000 0.627 4 A CB -0.560 18.473 19.000 0.054 0.000 0.818 4 A HN 0.299 nan 8.150 nan 0.000 0.445 5 N N -0.306 118.407 118.700 0.021 0.000 2.120 5 N HA -0.135 4.605 4.740 0.000 0.000 0.188 5 N C 1.579 177.073 175.510 -0.026 0.000 1.024 5 N CA 1.498 54.568 53.050 0.034 0.000 0.852 5 N CB -0.526 37.995 38.487 0.055 0.000 1.003 5 N HN 0.417 nan 8.380 nan 0.000 0.424 6 L N 0.967 122.138 121.223 -0.086 0.000 2.027 6 L HA 0.061 4.401 4.340 0.000 0.000 0.206 6 L C 2.109 178.811 176.870 -0.279 0.000 1.074 6 L CA 1.354 56.062 54.840 -0.221 0.000 0.745 6 L CB -0.624 41.341 42.059 -0.156 0.000 0.898 6 L HN 0.107 nan 8.230 nan 0.000 0.433 7 M N -1.023 118.481 119.600 -0.161 0.000 2.108 7 M HA -0.242 4.238 4.480 0.000 0.000 0.261 7 M C 2.451 178.657 176.300 -0.158 0.000 1.066 7 M CA 1.839 57.052 55.300 -0.144 0.000 1.107 7 M CB -0.428 32.129 32.600 -0.072 0.000 1.356 7 M HN 0.234 nan 8.290 nan 0.000 0.406 8 R N 0.656 121.092 120.500 -0.106 0.000 2.073 8 R HA -0.196 4.144 4.340 0.000 0.000 0.234 8 R C 2.160 178.381 176.300 -0.133 0.000 1.134 8 R CA 1.515 57.584 56.100 -0.052 0.000 0.952 8 R CB -0.409 29.921 30.300 0.051 0.000 0.850 8 R HN 0.254 nan 8.270 nan 0.000 0.433 9 L N 1.564 122.584 121.223 -0.338 0.000 1.989 9 L HA -0.206 4.134 4.340 0.000 0.000 0.211 9 L C 1.813 178.177 176.870 -0.843 0.000 1.071 9 L CA 1.972 56.266 54.840 -0.909 0.000 0.749 9 L CB -0.420 40.820 42.059 -1.366 0.000 0.890 9 L HN 0.107 nan 8.230 nan 0.000 0.431 10 K N -1.039 118.880 120.400 -0.801 0.000 2.063 10 K HA -0.170 4.150 4.320 0.000 0.000 0.208 10 K C 2.343 178.650 176.600 -0.490 0.000 1.048 10 K CA 1.554 57.357 56.287 -0.806 0.000 0.928 10 K CB -0.465 31.744 32.500 -0.486 0.000 0.713 10 K HN 0.420 nan 8.250 nan 0.000 0.442 11 S N 1.246 116.789 115.700 -0.260 0.000 2.356 11 S HA -0.182 4.288 4.470 0.000 0.000 0.223 11 S C 1.481 176.011 174.600 -0.118 0.000 1.032 11 S CA 1.681 59.814 58.200 -0.111 0.000 1.005 11 S CB -0.291 62.870 63.200 -0.065 0.000 0.867 11 S HN 0.186 nan 8.310 nan 0.000 0.449 12 D N 1.181 121.483 120.400 -0.162 0.000 2.123 12 D HA -0.068 4.572 4.640 0.000 0.000 0.196 12 D C 1.954 178.168 176.300 -0.144 0.000 0.992 12 D CA 1.083 55.021 54.000 -0.104 0.000 0.833 12 D CB -0.427 40.352 40.800 -0.035 0.000 0.954 12 D HN 0.396 nan 8.370 nan 0.000 0.455 13 L N -0.909 120.109 121.223 -0.342 0.000 2.072 13 L HA -0.042 4.298 4.340 0.000 0.000 0.205 13 L C 2.139 178.923 176.870 -0.144 0.000 1.079 13 L CA 0.867 55.496 54.840 -0.350 0.000 0.752 13 L CB -0.247 41.387 42.059 -0.709 0.000 0.906 13 L HN 0.014 nan 8.230 nan 0.000 0.436 14 F N -1.176 118.767 119.950 -0.012 0.000 2.656 14 F HA 0.078 4.605 4.527 -0.000 0.000 0.291 14 F C 1.770 177.581 175.800 0.018 0.000 1.122 14 F CA -0.020 57.991 58.000 0.017 0.000 1.427 14 F CB 0.141 39.144 39.000 0.004 0.000 1.125 14 F HN 0.112 nan 8.300 nan 0.000 0.583 15 N N 0.259 119.046 118.700 0.145 0.000 2.724 15 N HA 0.075 4.815 4.740 0.000 0.000 0.226 15 N C 1.190 176.739 175.510 0.065 0.000 1.030 15 N CA -0.213 52.893 53.050 0.094 0.000 1.038 15 N CB -0.032 38.493 38.487 0.063 0.000 1.475 15 N HN -0.064 nan 8.380 nan 0.000 0.472 16 R N 0.857 121.380 120.500 0.039 0.000 2.339 16 R HA 0.212 4.552 4.340 0.000 0.000 0.199 16 R C -0.237 176.089 176.300 0.043 0.000 1.018 16 R CA 0.449 56.569 56.100 0.034 0.000 1.036 16 R CB -0.040 30.274 30.300 0.023 0.000 0.899 16 R HN 0.096 nan 8.270 nan 0.000 0.473 17 S N 0.726 116.460 115.700 0.057 0.000 2.548 17 S HA 0.467 4.937 4.470 0.000 0.000 0.286 17 S C -2.290 172.366 174.600 0.094 0.000 1.098 17 S CA -1.285 56.956 58.200 0.069 0.000 0.930 17 S CB 2.376 65.615 63.200 0.066 0.000 1.070 17 S HN -0.052 nan 8.310 nan 0.000 0.480 21 P HA 0.316 nan 4.420 nan 0.000 0.247 21 P C 0.544 177.535 177.300 -0.515 0.000 1.225 21 P CA 1.410 64.324 63.100 -0.310 0.000 0.768 21 P CB 0.007 31.587 31.700 -0.201 0.000 1.020 22 G N 1.298 109.312 108.800 -1.312 0.000 2.712 22 G HA2 -0.102 3.858 3.960 0.000 0.000 0.683 22 G HA3 -0.102 3.858 3.960 0.000 0.000 0.683 22 G C -3.183 170.977 174.900 -1.234 0.000 1.320 22 G CA -0.803 43.434 45.100 -1.439 0.000 0.847 22 G HN 0.107 nan 8.290 nan 0.000 0.553 23 P HA 0.450 nan 4.420 nan 0.000 0.272 23 P C 0.302 177.446 177.300 -0.259 0.000 1.230 23 P CA 0.700 63.503 63.100 -0.496 0.000 0.788 23 P CB 1.215 32.599 31.700 -0.528 0.000 0.949 24 T N -2.944 111.536 114.554 -0.125 0.000 2.838 24 T HA 0.352 4.702 4.350 0.000 0.000 0.292 24 T C 1.187 175.892 174.700 0.008 0.000 1.113 24 T CA -0.846 61.240 62.100 -0.023 0.000 1.008 24 T CB 1.501 70.349 68.868 -0.035 0.000 1.259 24 T HN 0.416 nan 8.240 nan 0.000 0.520 25 K N 0.186 120.605 120.400 0.032 0.000 2.152 25 K HA -0.126 4.194 4.320 0.000 0.000 0.206 25 K C 0.920 177.528 176.600 0.013 0.000 1.048 25 K CA 1.648 57.956 56.287 0.034 0.000 0.933 25 K CB -0.292 32.201 32.500 -0.012 0.000 0.721 25 K HN 0.479 nan 8.250 nan 0.000 0.447 26 D N 0.809 121.208 120.400 -0.001 0.000 2.289 26 D HA -0.057 4.583 4.640 0.000 0.000 0.207 26 D C -0.126 176.175 176.300 0.002 0.000 0.966 26 D CA 0.949 54.947 54.000 -0.003 0.000 0.868 26 D CB 0.171 40.967 40.800 -0.008 0.000 0.943 26 D HN 0.282 nan 8.370 nan 0.000 0.514 27 D N 0.428 120.826 120.400 -0.002 0.000 2.552 27 D HA 0.155 4.795 4.640 0.000 0.000 0.285 27 D C -2.656 173.637 176.300 -0.012 0.000 1.206 27 D CA -1.900 52.102 54.000 0.003 0.000 0.826 27 D CB 1.254 42.063 40.800 0.014 0.000 1.179 27 D HN -0.095 nan 8.370 nan 0.000 0.508 28 P HA 0.318 nan 4.420 nan 0.000 0.276 28 P C -0.859 176.426 177.300 -0.025 0.000 1.252 28 P CA -0.789 62.300 63.100 -0.018 0.000 0.802 28 P CB 1.533 33.244 31.700 0.019 0.000 1.035 29 L N 0.837 122.032 121.223 -0.047 0.000 2.381 29 L HA 0.513 4.853 4.340 0.000 0.000 0.268 29 L C -0.579 176.302 176.870 0.017 0.000 0.997 29 L CA -0.125 54.703 54.840 -0.020 0.000 0.818 29 L CB 2.035 44.042 42.059 -0.085 0.000 1.310 29 L HN 0.265 nan 8.230 nan 0.000 0.416 30 T N 3.605 118.194 114.554 0.057 0.000 2.771 30 T HA 0.585 4.935 4.350 0.000 0.000 0.281 30 T C -0.654 174.128 174.700 0.136 0.000 0.982 30 T CA -0.337 61.806 62.100 0.072 0.000 0.978 30 T CB 1.224 70.124 68.868 0.054 0.000 0.930 30 T HN 0.332 nan 8.240 nan 0.000 0.447 31 V N 4.181 124.178 119.914 0.139 0.000 2.394 31 V HA 0.357 4.477 4.120 0.000 0.000 0.282 31 V C 0.543 176.723 176.094 0.143 0.000 1.031 31 V CA -0.716 61.704 62.300 0.201 0.000 0.881 31 V CB 1.583 33.511 31.823 0.176 0.000 0.982 31 V HN 0.938 nan 8.190 nan 0.000 0.451 32 T N 7.063 121.703 114.554 0.143 0.000 2.806 32 T HA 0.611 4.961 4.350 0.000 0.000 0.290 32 T C -0.286 174.445 174.700 0.052 0.000 0.966 32 T CA -0.153 61.993 62.100 0.078 0.000 1.060 32 T CB 0.512 69.411 68.868 0.051 0.000 0.927 32 T HN 0.337 nan 8.240 nan 0.000 0.485 33 L N 2.401 123.625 121.223 0.002 0.000 2.362 33 L HA 0.835 5.175 4.340 0.000 0.000 0.271 33 L C 0.460 177.227 176.870 -0.171 0.000 1.002 33 L CA -0.795 53.976 54.840 -0.115 0.000 0.818 33 L CB 2.157 44.159 42.059 -0.095 0.000 1.298 33 L HN 0.811 nan 8.230 nan 0.000 0.420 34 G N 1.379 109.968 108.800 -0.352 0.000 2.696 34 G HA2 0.693 4.654 3.960 0.000 0.000 0.295 34 G HA3 0.693 4.654 3.960 0.000 0.000 0.295 34 G C -1.861 172.705 174.900 -0.557 0.000 1.398 34 G CA -0.365 44.571 45.100 -0.273 0.000 0.920 34 G HN 0.232 nan 8.290 nan 0.000 0.492 35 F N 0.164 120.061 119.950 -0.088 0.000 2.508 35 F HA 0.616 5.144 4.527 0.000 0.000 0.325 35 F C 0.448 176.225 175.800 -0.038 0.000 1.090 35 F CA -0.642 57.296 58.000 -0.102 0.000 0.945 35 F CB 3.067 41.917 39.000 -0.250 0.000 1.156 35 F HN 0.236 nan 8.300 nan 0.000 0.463 36 T N 4.315 118.956 114.554 0.145 0.000 2.809 36 T HA 0.374 4.724 4.350 0.000 0.000 0.296 36 T C -1.004 173.697 174.700 0.003 0.000 1.015 36 T CA -0.399 61.733 62.100 0.052 0.000 0.954 36 T CB 0.823 69.707 68.868 0.027 0.000 0.950 36 T HN 0.320 nan 8.240 nan 0.000 0.450 37 L N 3.876 125.139 121.223 0.067 0.000 2.265 37 L HA 0.391 4.731 4.340 0.000 0.000 0.288 37 L C 1.103 178.053 176.870 0.132 0.000 1.058 37 L CA 0.373 55.291 54.840 0.130 0.000 0.809 37 L CB 0.904 43.063 42.059 0.166 0.000 1.179 37 L HN 0.642 nan 8.230 nan 0.000 0.429 38 Q N 1.747 121.527 119.800 -0.033 0.000 2.324 38 Q HA 0.152 4.492 4.340 0.000 0.000 0.207 38 Q C -0.509 175.294 176.000 -0.327 0.000 0.928 38 Q CA 0.498 56.196 55.803 -0.175 0.000 0.890 38 Q CB 0.753 29.318 28.738 -0.287 0.000 1.001 38 Q HN 0.714 nan 8.270 nan 0.000 0.517 39 D N -1.023 119.283 120.400 -0.156 0.000 2.836 39 D HA 0.273 4.913 4.640 0.000 0.000 0.215 39 D C -1.597 174.774 176.300 0.118 0.000 1.255 39 D CA -0.374 53.516 54.000 -0.183 0.000 0.822 39 D CB 1.458 42.190 40.800 -0.115 0.000 1.656 39 D HN -0.056 nan 8.370 nan 0.000 0.511 40 I N 3.941 124.662 120.570 0.252 0.000 2.291 40 I HA 0.158 4.328 4.170 0.000 0.000 0.290 40 I C 1.311 177.569 176.117 0.236 0.000 1.050 40 I CA -0.487 60.911 61.300 0.163 0.000 1.245 40 I CB 1.506 39.506 38.000 -0.000 0.000 1.405 40 I HN 0.285 nan 8.210 nan 0.000 0.478 41 V N 5.315 125.317 119.914 0.148 0.000 2.446 41 V HA 0.002 4.122 4.120 0.000 0.000 0.244 41 V C 0.756 176.976 176.094 0.211 0.000 1.039 41 V CA 1.215 63.609 62.300 0.156 0.000 1.045 41 V CB -0.301 31.571 31.823 0.083 0.000 0.681 41 V HN 0.710 nan 8.190 nan 0.000 0.459 42 K N -0.292 120.199 120.400 0.151 0.000 2.542 42 K HA 0.649 4.969 4.320 0.000 0.000 0.259 42 K C -1.806 174.807 176.600 0.020 0.000 0.932 42 K CA -0.334 56.044 56.287 0.151 0.000 0.820 42 K CB 2.269 34.819 32.500 0.084 0.000 1.345 42 K HN 0.108 nan 8.250 nan 0.000 0.432 43 A N 2.957 125.807 122.820 0.050 0.000 2.357 43 A HA 0.325 4.645 4.320 0.000 0.000 0.295 43 A C -1.555 176.048 177.584 0.032 0.000 1.121 43 A CA -0.627 51.383 52.037 -0.045 0.000 0.742 43 A CB 1.226 20.149 19.000 -0.129 0.000 1.181 43 A HN 0.680 nan 8.150 nan 0.000 0.454 44 D N 2.746 123.139 120.400 -0.012 0.000 2.454 44 D HA 0.234 4.874 4.640 0.000 0.000 0.225 44 D C 1.260 177.555 176.300 -0.008 0.000 1.081 44 D CA 0.323 54.324 54.000 0.002 0.000 0.864 44 D CB 1.186 41.978 40.800 -0.013 0.000 1.040 44 D HN 0.428 nan 8.370 nan 0.000 0.517 45 S N 1.563 117.270 115.700 0.012 0.000 2.515 45 S HA -0.150 4.320 4.470 0.000 0.000 0.231 45 S C 1.739 176.337 174.600 -0.004 0.000 0.987 45 S CA 0.913 59.115 58.200 0.003 0.000 0.936 45 S CB -0.156 63.054 63.200 0.017 0.000 0.766 45 S HN 0.356 nan 8.310 nan 0.000 0.528 46 S N 1.545 117.244 115.700 -0.003 0.000 2.470 46 S HA -0.023 4.447 4.470 0.000 0.000 0.225 46 S C 1.673 176.266 174.600 -0.013 0.000 1.006 46 S CA 0.874 59.071 58.200 -0.005 0.000 0.934 46 S CB -0.711 62.489 63.200 -0.001 0.000 0.778 46 S HN 0.754 nan 8.310 nan 0.000 0.517 47 T N -2.331 112.211 114.554 -0.021 0.000 3.043 47 T HA 0.297 4.647 4.350 0.000 0.000 0.272 47 T C 0.062 174.735 174.700 -0.045 0.000 0.990 47 T CA -0.212 61.870 62.100 -0.030 0.000 0.897 47 T CB -0.433 68.417 68.868 -0.030 0.000 1.111 47 T HN 0.223 nan 8.240 nan 0.000 0.529 48 N N 2.228 120.898 118.700 -0.050 0.000 2.696 48 N HA -0.132 4.608 4.740 0.000 0.000 0.256 48 N C -0.925 174.509 175.510 -0.127 0.000 1.031 48 N CA 0.856 53.861 53.050 -0.075 0.000 0.730 48 N CB -1.248 37.204 38.487 -0.058 0.000 0.894 48 N HN 0.759 nan 8.380 nan 0.000 0.544 49 E N -0.610 119.507 120.200 -0.139 0.000 2.222 49 E HA 0.616 4.966 4.350 0.000 0.000 0.267 49 E C -0.544 175.907 176.600 -0.248 0.000 0.884 49 E CA -0.841 55.437 56.400 -0.202 0.000 0.764 49 E CB 2.260 31.890 29.700 -0.116 0.000 1.169 49 E HN -0.039 nan 8.360 nan 0.000 0.413 50 V N 2.568 122.213 119.914 -0.449 0.000 2.628 50 V HA 0.291 4.411 4.120 0.000 0.000 0.306 50 V C -0.944 175.041 176.094 -0.182 0.000 1.045 50 V CA -0.874 61.200 62.300 -0.377 0.000 0.905 50 V CB 2.088 33.589 31.823 -0.535 0.000 0.997 50 V HN 0.636 nan 8.190 nan 0.000 0.436 51 D N 4.199 124.571 120.400 -0.046 0.000 2.303 51 D HA 0.640 5.280 4.640 0.000 0.000 0.236 51 D C -0.618 175.755 176.300 0.122 0.000 1.068 51 D CA -0.034 54.012 54.000 0.077 0.000 0.830 51 D CB 1.664 42.497 40.800 0.054 0.000 1.109 51 D HN 0.273 nan 8.370 nan 0.000 0.496 52 L N 1.263 122.622 121.223 0.227 0.000 2.342 52 L HA 0.627 4.967 4.340 0.000 0.000 0.271 52 L C -0.527 176.486 176.870 0.238 0.000 1.008 52 L CA -1.262 53.724 54.840 0.243 0.000 0.818 52 L CB 2.128 44.382 42.059 0.324 0.000 1.296 52 L HN -0.013 nan 8.230 nan 0.000 0.427 53 V N 2.633 122.643 119.914 0.160 0.000 2.417 53 V HA 0.536 4.656 4.120 0.000 0.000 0.291 53 V C -0.970 175.163 176.094 0.065 0.000 1.024 53 V CA -0.481 61.837 62.300 0.031 0.000 0.861 53 V CB 1.328 33.131 31.823 -0.033 0.000 0.985 53 V HN 0.693 nan 8.190 nan 0.000 0.436 54 Y N 2.963 123.252 120.300 -0.019 0.000 2.670 54 Y HA 0.766 5.316 4.550 0.000 0.000 0.334 54 Y C -1.682 174.231 175.900 0.022 0.000 1.185 54 Y CA -1.962 56.084 58.100 -0.089 0.000 1.053 54 Y CB 1.349 39.819 38.460 0.018 0.000 1.298 54 Y HN 0.488 nan 8.280 nan 0.000 0.459 55 Y N 0.460 120.836 120.300 0.126 0.000 2.377 55 Y HA 0.461 5.011 4.550 0.000 0.000 0.339 55 Y C -0.253 175.680 175.900 0.055 0.000 1.011 55 Y CA -1.144 56.946 58.100 -0.018 0.000 1.093 55 Y CB 2.189 40.617 38.460 -0.054 0.000 1.201 55 Y HN 0.642 nan 8.280 nan 0.000 0.455 56 E N 3.482 123.726 120.200 0.074 0.000 2.102 56 E HA 0.104 4.454 4.350 0.000 0.000 0.263 56 E C -1.126 175.326 176.600 -0.246 0.000 0.894 56 E CA -0.646 55.627 56.400 -0.211 0.000 0.746 56 E CB 1.047 30.657 29.700 -0.149 0.000 1.129 56 E HN 0.645 nan 8.360 nan 0.000 0.416 57 Q N 3.740 123.388 119.800 -0.253 0.000 2.295 57 Q HA 0.104 4.444 4.340 0.000 0.000 0.259 57 Q C -0.910 175.013 176.000 -0.129 0.000 0.976 57 Q CA 0.018 55.726 55.803 -0.158 0.000 0.923 57 Q CB 0.799 29.475 28.738 -0.104 0.000 1.185 57 Q HN 0.524 nan 8.270 nan 0.000 0.410 58 Q N 3.467 123.264 119.800 -0.005 0.000 2.333 58 Q HA 0.504 4.844 4.340 0.000 0.000 0.267 58 Q C -1.017 175.114 176.000 0.218 0.000 1.012 58 Q CA -0.643 55.267 55.803 0.177 0.000 0.824 58 Q CB 2.517 31.489 28.738 0.391 0.000 1.290 58 Q HN 0.434 nan 8.270 nan 0.000 0.449 59 R N 2.593 123.238 120.500 0.241 0.000 2.621 59 R HA 0.573 4.914 4.340 0.000 0.000 0.284 59 R C -1.966 174.523 176.300 0.314 0.000 0.998 59 R CA -0.379 55.784 56.100 0.105 0.000 0.895 59 R CB 1.477 31.772 30.300 -0.009 0.000 1.195 59 R HN 0.801 nan 8.270 nan 0.000 0.450 60 W N 2.325 123.650 121.300 0.041 0.000 2.988 60 W HA 0.555 5.215 4.660 -0.000 0.000 0.355 60 W C -1.912 174.605 176.519 -0.003 0.000 1.233 60 W CA -0.971 56.398 57.345 0.041 0.000 1.176 60 W CB 0.941 30.474 29.460 0.121 0.000 1.477 60 W HN 0.418 nan 8.180 nan 0.000 0.582 61 K N 1.815 122.289 120.400 0.122 0.000 2.482 61 K HA 0.624 4.944 4.320 0.000 0.000 0.251 61 K C -1.966 174.643 176.600 0.015 0.000 0.936 61 K CA -0.647 55.618 56.287 -0.037 0.000 0.791 61 K CB 1.673 34.135 32.500 -0.063 0.000 1.213 61 K HN 0.761 nan 8.250 nan 0.000 0.428 62 L N 4.024 125.214 121.223 -0.054 0.000 2.362 62 L HA 0.345 4.685 4.340 0.000 0.000 0.275 62 L C 1.014 177.834 176.870 -0.084 0.000 0.998 62 L CA -1.001 53.766 54.840 -0.121 0.000 0.820 62 L CB 1.725 43.647 42.059 -0.228 0.000 1.270 62 L HN 0.694 nan 8.230 nan 0.000 0.415 63 N N 0.783 119.444 118.700 -0.065 0.000 2.205 63 N HA -0.154 4.586 4.740 0.000 0.000 0.186 63 N C 1.679 177.192 175.510 0.005 0.000 1.015 63 N CA 1.610 54.645 53.050 -0.025 0.000 0.862 63 N CB 0.024 38.507 38.487 -0.008 0.000 0.986 63 N HN 0.721 nan 8.380 nan 0.000 0.429 64 S N 0.171 115.870 115.700 -0.001 0.000 2.507 64 S HA 0.041 4.511 4.470 0.000 0.000 0.235 64 S C 1.626 176.278 174.600 0.086 0.000 0.988 64 S CA 0.372 58.602 58.200 0.050 0.000 0.944 64 S CB -0.277 62.962 63.200 0.066 0.000 0.762 64 S HN 0.247 nan 8.310 nan 0.000 0.526 65 L N 0.351 121.621 121.223 0.077 0.000 2.700 65 L HA 0.394 4.734 4.340 0.000 0.000 0.234 65 L C 0.439 177.452 176.870 0.238 0.000 1.156 65 L CA -0.149 54.790 54.840 0.164 0.000 0.946 65 L CB -0.205 41.935 42.059 0.136 0.000 1.216 65 L HN 0.266 nan 8.230 nan 0.000 0.493 66 M N 0.316 120.001 119.600 0.142 0.000 2.235 66 M HA 0.262 4.743 4.480 0.000 0.000 0.351 66 M C -0.697 175.769 176.300 0.277 0.000 1.178 66 M CA -0.039 55.311 55.300 0.083 0.000 1.143 66 M CB 0.879 33.482 32.600 0.005 0.000 1.530 66 M HN 0.130 nan 8.290 nan 0.000 0.461 67 W N 1.089 122.432 121.300 0.070 0.000 3.075 67 W HA 0.549 5.209 4.660 0.000 0.000 0.334 67 W C -1.751 174.858 176.519 0.150 0.000 1.243 67 W CA -0.996 56.409 57.345 0.100 0.000 1.170 67 W CB 0.552 30.016 29.460 0.006 0.000 1.452 67 W HN 0.407 nan 8.180 nan 0.000 0.572 68 D N 2.137 122.757 120.400 0.367 0.000 2.347 68 D HA 0.339 4.979 4.640 0.000 0.000 0.235 68 D C -1.510 175.004 176.300 0.358 0.000 1.149 68 D CA -2.560 51.557 54.000 0.195 0.000 0.850 68 D CB 1.893 42.783 40.800 0.151 0.000 1.061 68 D HN 0.050 nan 8.370 nan 0.000 0.487 69 P HA -0.114 nan 4.420 nan 0.000 0.218 69 P C 0.817 178.229 177.300 0.187 0.000 1.146 69 P CA 0.766 64.009 63.100 0.238 0.000 0.813 69 P CB 0.284 31.935 31.700 -0.081 0.000 0.778 70 N N -0.532 118.218 118.700 0.083 0.000 2.381 70 N HA -0.112 4.628 4.740 0.000 0.000 0.182 70 N C 1.251 176.760 175.510 -0.001 0.000 1.025 70 N CA 0.906 53.975 53.050 0.030 0.000 0.888 70 N CB -0.329 38.157 38.487 -0.002 0.000 0.965 70 N HN 0.272 nan 8.380 nan 0.000 0.438 71 E N -0.299 119.902 120.200 0.001 0.000 2.442 71 E HA 0.003 4.354 4.350 0.000 0.000 0.195 71 E C -0.043 176.248 176.600 -0.514 0.000 1.030 71 E CA 0.352 56.600 56.400 -0.254 0.000 0.869 71 E CB 0.083 29.591 29.700 -0.320 0.000 0.857 71 E HN 0.481 nan 8.360 nan 0.000 0.505 72 Y N -0.350 119.975 120.300 0.042 0.000 2.629 72 Y HA 0.349 4.899 4.550 0.000 0.000 0.282 72 Y C 1.081 176.987 175.900 0.009 0.000 0.994 72 Y CA -0.251 57.845 58.100 -0.006 0.000 1.126 72 Y CB 1.028 39.450 38.460 -0.064 0.000 1.187 72 Y HN 0.028 nan 8.280 nan 0.000 0.600 73 G N 1.297 110.143 108.800 0.078 0.000 2.249 73 G HA2 -0.385 3.575 3.960 0.000 0.000 0.273 73 G HA3 -0.385 3.575 3.960 0.000 0.000 0.273 73 G C 0.396 175.349 174.900 0.088 0.000 1.036 73 G CA 0.560 45.696 45.100 0.061 0.000 0.824 73 G HN 0.600 nan 8.290 nan 0.000 0.504 74 N N -1.991 116.774 118.700 0.109 0.000 2.741 74 N HA -0.183 4.557 4.740 0.000 0.000 0.250 74 N C 0.603 176.199 175.510 0.145 0.000 1.115 74 N CA 1.467 54.576 53.050 0.098 0.000 0.724 74 N CB -1.407 37.108 38.487 0.047 0.000 1.090 74 N HN 0.771 nan 8.380 nan 0.000 0.558 75 I N 1.246 121.951 120.570 0.225 0.000 2.587 75 I HA -0.048 4.122 4.170 0.000 0.000 0.284 75 I C 1.871 178.269 176.117 0.469 0.000 1.134 75 I CA 0.733 62.204 61.300 0.286 0.000 1.410 75 I CB 0.616 38.742 38.000 0.210 0.000 1.392 75 I HN 0.201 nan 8.210 nan 0.000 0.545 76 T N 0.160 114.935 114.554 0.369 0.000 2.990 76 T HA 0.202 4.552 4.350 0.000 0.000 0.250 76 T C -0.062 174.926 174.700 0.479 0.000 1.041 76 T CA -0.134 62.171 62.100 0.343 0.000 1.010 76 T CB -0.027 68.946 68.868 0.175 0.000 1.003 76 T HN 0.707 nan 8.240 nan 0.000 0.499 77 D N 0.647 121.342 120.400 0.491 0.000 2.639 77 D HA 0.579 5.219 4.640 0.000 0.000 0.271 77 D C -0.984 175.560 176.300 0.407 0.000 1.254 77 D CA -1.134 53.111 54.000 0.408 0.000 0.810 77 D CB 0.747 41.626 40.800 0.131 0.000 1.351 77 D HN 0.315 nan 8.370 nan 0.000 0.427 78 F N -2.988 117.064 119.950 0.170 0.000 2.693 78 F HA 0.787 5.314 4.527 0.001 0.000 0.309 78 F C -1.103 174.732 175.800 0.059 0.000 1.129 78 F CA -1.305 56.732 58.000 0.062 0.000 0.948 78 F CB 1.347 40.324 39.000 -0.038 0.000 1.315 78 F HN 0.169 nan 8.300 nan 0.000 0.447 79 R N 0.940 121.577 120.500 0.229 0.000 2.349 79 R HA 0.749 5.090 4.340 0.000 0.000 0.299 79 R C -0.692 175.768 176.300 0.266 0.000 1.027 79 R CA -0.419 55.764 56.100 0.139 0.000 0.958 79 R CB 1.611 31.973 30.300 0.104 0.000 1.047 79 R HN 0.897 nan 8.270 nan 0.000 0.468 80 T N 0.253 114.915 114.554 0.180 0.000 2.894 80 T HA 0.255 4.605 4.350 0.000 0.000 0.309 80 T C -0.888 173.854 174.700 0.070 0.000 1.208 80 T CA -0.574 61.652 62.100 0.210 0.000 1.016 80 T CB 1.236 70.361 68.868 0.428 0.000 1.192 80 T HN 0.504 nan 8.240 nan 0.000 0.491 81 S N 2.016 117.734 115.700 0.030 0.000 2.563 81 S HA 0.248 4.718 4.470 0.000 0.000 0.294 81 S C 1.694 176.235 174.600 -0.099 0.000 1.279 81 S CA 0.300 58.482 58.200 -0.029 0.000 1.069 81 S CB 0.075 63.251 63.200 -0.040 0.000 0.828 81 S HN 0.898 nan 8.310 nan 0.000 0.497 82 A N 5.035 127.762 122.820 -0.156 0.000 2.076 82 A HA 0.048 4.368 4.320 0.000 0.000 0.220 82 A C 2.329 179.783 177.584 -0.216 0.000 1.160 82 A CA 1.771 53.620 52.037 -0.312 0.000 0.653 82 A CB -1.108 17.540 19.000 -0.587 0.000 0.801 82 A HN 1.247 nan 8.150 nan 0.000 0.455 83 A N -0.062 122.670 122.820 -0.147 0.000 2.015 83 A HA -0.119 4.201 4.320 0.000 0.000 0.219 83 A C 1.515 179.010 177.584 -0.148 0.000 1.163 83 A CA 1.591 53.555 52.037 -0.121 0.000 0.646 83 A CB -0.362 18.586 19.000 -0.085 0.000 0.806 83 A HN 0.446 nan 8.150 nan 0.000 0.448 84 D N -0.322 119.947 120.400 -0.219 0.000 2.347 84 D HA 0.102 4.742 4.640 0.000 0.000 0.215 84 D C 0.851 176.912 176.300 -0.398 0.000 0.976 84 D CA 0.858 54.608 54.000 -0.418 0.000 0.884 84 D CB -0.071 40.305 40.800 -0.707 0.000 0.915 84 D HN 0.742 nan 8.370 nan 0.000 0.526 85 I N -4.779 115.701 120.570 -0.150 0.000 3.145 85 I HA 0.507 4.678 4.170 0.000 0.000 0.313 85 I C -0.795 175.422 176.117 0.166 0.000 1.122 85 I CA -1.539 59.801 61.300 0.067 0.000 0.987 85 I CB 1.770 39.870 38.000 0.166 0.000 1.236 85 I HN -0.244 nan 8.210 nan 0.000 0.453 86 W N 3.519 124.912 121.300 0.154 0.000 2.190 86 W HA 0.574 5.234 4.660 0.000 0.000 0.330 86 W C -0.451 176.112 176.519 0.073 0.000 1.299 86 W CA 0.602 58.032 57.345 0.142 0.000 1.215 86 W CB 1.013 30.662 29.460 0.316 0.000 1.147 86 W HN 0.779 nan 8.180 nan 0.000 0.563 87 T N 4.566 118.514 114.554 -1.009 0.000 2.909 87 T HA 0.536 4.886 4.350 0.000 0.000 0.299 87 T C -2.667 170.911 174.700 -1.870 0.000 1.073 87 T CA -2.120 59.261 62.100 -1.199 0.000 0.999 87 T CB 1.702 70.242 68.868 -0.547 0.000 1.098 87 T HN 0.345 nan 8.240 nan 0.000 0.477 88 P HA 0.214 nan 4.420 nan 0.000 0.271 88 P C -0.418 176.656 177.300 -0.377 0.000 1.218 88 P CA -0.151 62.379 63.100 -0.949 0.000 0.780 88 P CB 0.557 31.954 31.700 -0.505 0.000 0.901 89 D N 2.819 123.164 120.400 -0.092 0.000 2.994 89 D HA 0.070 4.710 4.640 0.000 0.000 0.240 89 D C 0.184 176.573 176.300 0.148 0.000 1.195 89 D CA -0.316 53.711 54.000 0.045 0.000 0.957 89 D CB -0.436 40.451 40.800 0.144 0.000 1.105 89 D HN 0.107 nan 8.370 nan 0.000 0.477 90 I N 1.326 121.972 120.570 0.127 0.000 2.517 90 I HA 0.103 4.273 4.170 0.000 0.000 0.285 90 I C 0.417 176.703 176.117 0.281 0.000 1.106 90 I CA 0.282 61.717 61.300 0.226 0.000 1.402 90 I CB 0.306 38.430 38.000 0.207 0.000 1.399 90 I HN 0.043 nan 8.210 nan 0.000 0.535 91 T N 5.240 119.998 114.554 0.339 0.000 2.916 91 T HA 0.569 4.919 4.350 0.000 0.000 0.298 91 T C 0.061 174.914 174.700 0.255 0.000 1.031 91 T CA -0.569 61.698 62.100 0.279 0.000 0.993 91 T CB 1.973 71.003 68.868 0.270 0.000 1.045 91 T HN 0.691 nan 8.240 nan 0.000 0.454 92 A N 1.772 124.640 122.820 0.080 0.000 2.477 92 A HA 0.341 4.661 4.320 0.000 0.000 0.246 92 A C 0.583 178.157 177.584 -0.016 0.000 1.078 92 A CA -0.130 51.727 52.037 -0.299 0.000 0.770 92 A CB -0.115 18.641 19.000 -0.407 0.000 1.011 92 A HN 0.996 nan 8.150 nan 0.000 0.494 93 Y N 2.484 122.713 120.300 -0.118 0.000 2.395 93 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 93 Y C 1.774 177.708 175.900 0.057 0.000 1.123 93 Y CA 1.837 59.983 58.100 0.077 0.000 1.227 93 Y CB 0.279 38.770 38.460 0.052 0.000 1.012 93 Y HN 0.617 nan 8.280 nan 0.000 0.552 94 S N -0.628 115.043 115.700 -0.048 0.000 2.751 94 S HA 0.273 4.743 4.470 0.000 0.000 0.247 94 S C 0.128 174.734 174.600 0.010 0.000 1.103 94 S CA -0.227 57.937 58.200 -0.061 0.000 1.090 94 S CB -0.819 62.418 63.200 0.063 0.000 0.928 94 S HN 0.302 nan 8.310 nan 0.000 0.502 95 S N 1.403 117.087 115.700 -0.026 0.000 2.579 95 S HA 0.317 4.787 4.470 0.000 0.000 0.275 95 S C 0.981 175.575 174.600 -0.011 0.000 1.345 95 S CA 0.342 58.555 58.200 0.022 0.000 1.031 95 S CB 0.794 63.992 63.200 -0.003 0.000 0.892 95 S HN 0.648 nan 8.310 nan 0.000 0.529 96 T N -1.076 113.484 114.554 0.009 0.000 3.040 96 T HA 0.390 4.740 4.350 0.000 0.000 0.266 96 T C 0.344 175.031 174.700 -0.022 0.000 1.005 96 T CA -0.585 61.502 62.100 -0.021 0.000 0.906 96 T CB -0.182 68.671 68.868 -0.024 0.000 1.082 96 T HN 0.708 nan 8.240 nan 0.000 0.531 97 R N 0.803 121.297 120.500 -0.009 0.000 2.707 97 R HA 0.510 4.850 4.340 0.000 0.000 0.272 97 R C -3.309 172.984 176.300 -0.012 0.000 1.011 97 R CA -2.118 53.975 56.100 -0.011 0.000 0.893 97 R CB 1.147 31.449 30.300 0.004 0.000 1.233 97 R HN 0.012 nan 8.270 nan 0.000 0.464 98 P HA 0.020 nan 4.420 nan 0.000 0.268 98 P C -0.390 176.915 177.300 0.007 0.000 1.205 98 P CA -0.290 62.796 63.100 -0.023 0.000 0.771 98 P CB 0.513 32.195 31.700 -0.031 0.000 0.858 99 V N 3.996 123.924 119.914 0.024 0.000 2.655 99 V HA -0.037 4.083 4.120 0.000 0.000 0.300 99 V C 0.745 176.850 176.094 0.019 0.000 1.044 99 V CA 0.384 62.714 62.300 0.049 0.000 1.095 99 V CB -0.061 31.814 31.823 0.087 0.000 0.952 99 V HN 0.503 nan 8.190 nan 0.000 0.485 100 Q N 2.863 122.668 119.800 0.009 0.000 2.278 100 Q HA 0.424 4.764 4.340 0.000 0.000 0.257 100 Q C -0.811 175.174 176.000 -0.025 0.000 0.928 100 Q CA -0.543 55.256 55.803 -0.007 0.000 0.932 100 Q CB 1.936 30.670 28.738 -0.008 0.000 1.221 100 Q HN 0.615 nan 8.270 nan 0.000 0.434 101 V N 5.058 124.961 119.914 -0.019 0.000 2.488 101 V HA 0.068 4.189 4.120 0.000 0.000 0.277 101 V C 0.806 176.879 176.094 -0.035 0.000 1.046 101 V CA 0.211 62.494 62.300 -0.028 0.000 0.986 101 V CB 0.819 32.641 31.823 -0.003 0.000 0.989 101 V HN 0.793 nan 8.190 nan 0.000 0.475 102 L N 3.783 124.974 121.223 -0.054 0.000 2.731 102 L HA 0.248 4.589 4.340 0.000 0.000 0.240 102 L C 0.786 177.623 176.870 -0.056 0.000 1.120 102 L CA 0.187 54.998 54.840 -0.048 0.000 0.913 102 L CB 0.516 42.547 42.059 -0.047 0.000 1.213 102 L HN 0.777 nan 8.230 nan 0.000 0.515 103 S N -1.445 114.213 115.700 -0.069 0.000 2.634 103 S HA 0.691 5.161 4.470 0.000 0.000 0.296 103 S C -2.777 171.803 174.600 -0.033 0.000 1.104 103 S CA -1.472 56.680 58.200 -0.079 0.000 0.920 103 S CB 1.439 64.548 63.200 -0.151 0.000 1.111 103 S HN -0.224 nan 8.310 nan 0.000 0.493 104 P HA 0.129 nan 4.420 nan 0.000 0.264 104 P C -0.715 176.642 177.300 0.095 0.000 1.183 104 P CA 0.055 63.171 63.100 0.026 0.000 0.763 104 P CB 0.196 31.906 31.700 0.016 0.000 0.807 105 Q N 3.013 122.889 119.800 0.127 0.000 2.844 105 Q HA 0.293 4.633 4.340 0.000 0.000 0.235 105 Q C -0.215 175.892 176.000 0.179 0.000 1.336 105 Q CA 0.247 56.199 55.803 0.247 0.000 1.026 105 Q CB -0.156 28.677 28.738 0.158 0.000 1.513 105 Q HN 0.489 nan 8.270 nan 0.000 0.577 106 I N 0.317 121.050 120.570 0.272 0.000 2.619 106 I HA 0.596 4.766 4.170 0.000 0.000 0.292 106 I C -0.477 175.776 176.117 0.227 0.000 1.100 106 I CA -0.896 60.488 61.300 0.141 0.000 1.043 106 I CB 2.124 40.179 38.000 0.092 0.000 1.239 106 I HN 0.233 nan 8.210 nan 0.000 0.420 107 A N 5.148 128.018 122.820 0.083 0.000 2.346 107 A HA 0.932 5.252 4.320 0.000 0.000 0.313 107 A C -1.101 176.471 177.584 -0.020 0.000 1.140 107 A CA -0.633 51.453 52.037 0.083 0.000 0.826 107 A CB 1.802 20.749 19.000 -0.088 0.000 1.332 107 A HN 0.397 nan 8.150 nan 0.000 0.457 108 V N 0.805 120.667 119.914 -0.086 0.000 2.444 108 V HA 0.465 4.585 4.120 0.000 0.000 0.294 108 V C -0.612 175.313 176.094 -0.281 0.000 1.022 108 V CA -0.454 61.748 62.300 -0.162 0.000 0.850 108 V CB 1.378 33.140 31.823 -0.102 0.000 0.992 108 V HN 0.630 nan 8.190 nan 0.000 0.426 109 V N 4.003 123.642 119.914 -0.457 0.000 2.483 109 V HA 0.591 4.712 4.120 0.000 0.000 0.295 109 V C 0.302 176.229 176.094 -0.277 0.000 1.035 109 V CA -0.228 61.788 62.300 -0.473 0.000 0.896 109 V CB 2.022 33.399 31.823 -0.743 0.000 0.986 109 V HN 0.933 nan 8.190 nan 0.000 0.447 110 T N 2.016 116.444 114.554 -0.209 0.000 2.932 110 T HA 0.323 4.673 4.350 0.000 0.000 0.289 110 T C 0.987 175.309 174.700 -0.631 0.000 1.039 110 T CA -0.167 61.783 62.100 -0.251 0.000 1.024 110 T CB 1.274 69.961 68.868 -0.302 0.000 1.090 110 T HN 0.985 nan 8.240 nan 0.000 0.496 111 H N 0.492 118.944 119.070 -1.031 0.000 2.518 111 H HA -0.052 4.504 4.556 0.000 0.000 0.289 111 H C 1.316 176.112 175.328 -0.887 0.000 1.051 111 H CA 1.645 56.564 56.048 -1.881 0.000 1.280 111 H CB -0.145 28.629 29.762 -1.645 0.000 1.380 111 H HN 0.525 nan 8.280 nan 0.000 0.566 112 D N -0.182 119.638 120.400 -0.967 0.000 2.336 112 D HA 0.063 4.703 4.640 0.000 0.000 0.229 112 D C 1.669 177.772 176.300 -0.330 0.000 1.061 112 D CA 0.514 54.191 54.000 -0.538 0.000 0.875 112 D CB -0.495 40.002 40.800 -0.505 0.000 0.904 112 D HN 0.656 nan 8.370 nan 0.000 0.525 113 G N 0.310 108.919 108.800 -0.318 0.000 2.176 113 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 113 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 113 G C 0.361 175.136 174.900 -0.209 0.000 0.979 113 G CA 0.415 45.413 45.100 -0.170 0.000 0.641 113 G HN 0.833 nan 8.290 nan 0.000 0.530 114 S N -0.678 114.856 115.700 -0.276 0.000 2.584 114 S HA 0.728 5.199 4.470 0.000 0.000 0.273 114 S C -0.011 174.353 174.600 -0.394 0.000 1.311 114 S CA -0.097 57.918 58.200 -0.308 0.000 1.034 114 S CB 2.567 65.610 63.200 -0.263 0.000 0.939 114 S HN 1.104 nan 8.310 nan 0.000 0.513 115 V N 3.875 123.425 119.914 -0.607 0.000 2.604 115 V HA 0.548 4.668 4.120 0.000 0.000 0.305 115 V C -0.295 175.382 176.094 -0.695 0.000 1.043 115 V CA -0.715 61.132 62.300 -0.756 0.000 0.888 115 V CB 1.708 32.745 31.823 -1.310 0.000 0.995 115 V HN 1.038 nan 8.190 nan 0.000 0.429 116 M N 5.191 124.546 119.600 -0.409 0.000 2.321 116 M HA 0.719 5.199 4.480 0.000 0.000 0.315 116 M C -2.225 174.063 176.300 -0.020 0.000 1.052 116 M CA -0.564 54.607 55.300 -0.214 0.000 0.936 116 M CB 1.846 34.364 32.600 -0.137 0.000 1.639 116 M HN 0.672 nan 8.290 nan 0.000 0.433 117 F N 6.373 126.251 119.950 -0.121 0.000 2.588 117 F HA 0.585 5.112 4.527 0.000 0.000 0.318 117 F C -1.831 173.968 175.800 -0.003 0.000 1.155 117 F CA -1.000 56.987 58.000 -0.022 0.000 0.967 117 F CB 1.385 40.457 39.000 0.120 0.000 1.236 117 F HN 0.497 nan 8.300 nan 0.000 0.455 118 I N 7.882 128.142 120.570 -0.516 0.000 2.862 118 I HA 0.243 4.413 4.170 0.000 0.000 0.285 118 I C -2.498 173.274 176.117 -0.574 0.000 1.339 118 I CA -1.584 59.448 61.300 -0.447 0.000 1.002 118 I CB 0.953 38.805 38.000 -0.245 0.000 1.618 118 I HN 0.290 nan 8.210 nan 0.000 0.593 119 P HA 0.205 nan 4.420 nan 0.000 0.271 119 P C -0.249 176.895 177.300 -0.261 0.000 1.220 119 P CA 0.014 62.802 63.100 -0.520 0.000 0.768 119 P CB 1.417 32.831 31.700 -0.477 0.000 0.848 120 A N 4.276 126.980 122.820 -0.193 0.000 2.310 120 A HA 0.501 4.821 4.320 0.000 0.000 0.299 120 A C -0.074 177.407 177.584 -0.171 0.000 1.147 120 A CA -0.288 51.708 52.037 -0.068 0.000 0.818 120 A CB 0.514 19.515 19.000 0.002 0.000 1.096 120 A HN 0.603 nan 8.150 nan 0.000 0.495 121 Q N 0.433 120.029 119.800 -0.340 0.000 2.418 121 Q HA 0.457 4.797 4.340 0.000 0.000 0.282 121 Q C -0.945 174.849 176.000 -0.344 0.000 1.044 121 Q CA -0.790 54.810 55.803 -0.338 0.000 0.813 121 Q CB 2.767 31.286 28.738 -0.364 0.000 1.428 121 Q HN 0.785 nan 8.270 nan 0.000 0.402 122 R N 1.636 122.055 120.500 -0.134 0.000 2.294 122 R HA 0.577 4.918 4.340 0.000 0.000 0.319 122 R C -1.591 174.749 176.300 0.066 0.000 0.984 122 R CA -0.562 55.520 56.100 -0.030 0.000 0.861 122 R CB 0.767 31.066 30.300 -0.002 0.000 1.104 122 R HN 0.550 nan 8.270 nan 0.000 0.451 123 L N 2.851 124.193 121.223 0.197 0.000 2.381 123 L HA 0.460 4.800 4.340 0.000 0.000 0.274 123 L C -1.267 175.767 176.870 0.273 0.000 0.988 123 L CA -0.003 55.004 54.840 0.278 0.000 0.824 123 L CB 2.401 44.750 42.059 0.482 0.000 1.263 123 L HN 0.548 nan 8.230 nan 0.000 0.410 124 S N 5.324 121.141 115.700 0.194 0.000 2.480 124 S HA 0.773 5.244 4.470 0.000 0.000 0.286 124 S C -0.723 174.008 174.600 0.218 0.000 1.180 124 S CA -0.320 57.972 58.200 0.153 0.000 1.075 124 S CB 0.444 63.676 63.200 0.053 0.000 0.996 124 S HN 0.534 nan 8.310 nan 0.000 0.487 125 F N -0.216 119.725 119.950 -0.015 0.000 2.664 125 F HA 0.673 5.200 4.527 0.000 0.000 0.317 125 F C -0.903 174.877 175.800 -0.034 0.000 1.108 125 F CA -1.652 56.325 58.000 -0.038 0.000 0.957 125 F CB 1.014 39.979 39.000 -0.059 0.000 1.365 125 F HN 0.265 nan 8.300 nan 0.000 0.475 126 M N 3.107 122.672 119.600 -0.059 0.000 2.251 126 M HA 0.362 4.842 4.480 0.000 0.000 0.346 126 M C -0.849 175.306 176.300 -0.243 0.000 1.499 126 M CA -0.015 55.204 55.300 -0.134 0.000 1.128 126 M CB 0.453 33.050 32.600 -0.005 0.000 1.809 126 M HN 0.711 nan 8.290 nan 0.000 0.464 127 c N 3.873 122.277 118.600 -0.326 0.000 2.871 127 c HA 0.353 4.923 4.570 0.000 0.000 0.378 127 c C -1.258 172.752 174.090 -0.133 0.000 1.052 127 c CA -0.926 55.247 56.329 -0.261 0.000 1.250 127 c CB 1.498 43.664 42.510 -0.572 0.000 1.689 127 c HN 0.868 nan 8.230 nan 0.000 0.506 128 D N 6.622 126.991 120.400 -0.051 0.000 2.347 128 D HA 0.382 5.022 4.640 0.000 0.000 0.235 128 D C -1.363 174.922 176.300 -0.025 0.000 1.149 128 D CA -1.835 52.144 54.000 -0.036 0.000 0.850 128 D CB 1.544 42.329 40.800 -0.025 0.000 1.061 128 D HN 0.534 nan 8.370 nan 0.000 0.487 129 P HA 0.045 nan 4.420 nan 0.000 0.255 129 P C -0.135 177.112 177.300 -0.088 0.000 1.357 129 P CA -0.220 62.857 63.100 -0.039 0.000 0.839 129 P CB -0.218 31.497 31.700 0.024 0.000 1.356 130 T N 0.699 115.214 114.554 -0.064 0.000 2.908 130 T HA 0.298 4.648 4.350 0.000 0.000 0.301 130 T C 1.533 176.178 174.700 -0.092 0.000 1.019 130 T CA 1.516 63.581 62.100 -0.059 0.000 1.152 130 T CB -0.009 68.835 68.868 -0.040 0.000 0.966 130 T HN 0.383 nan 8.240 nan 0.000 0.540 131 G N 2.056 110.808 108.800 -0.080 0.000 2.213 131 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 131 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 131 G C 1.087 175.913 174.900 -0.123 0.000 0.992 131 G CA 0.144 45.187 45.100 -0.095 0.000 0.632 131 G HN 0.678 nan 8.290 nan 0.000 0.511 132 V N 2.291 122.114 119.914 -0.151 0.000 2.720 132 V HA -0.007 4.113 4.120 0.000 0.000 0.256 132 V C 2.072 178.157 176.094 -0.014 0.000 1.082 132 V CA 2.826 65.034 62.300 -0.153 0.000 1.101 132 V CB -0.190 31.556 31.823 -0.129 0.000 0.693 132 V HN 0.686 nan 8.190 nan 0.000 0.479 133 D N -0.288 120.108 120.400 -0.005 0.000 2.370 133 D HA 0.088 4.728 4.640 0.000 0.000 0.230 133 D C 0.569 176.864 176.300 -0.009 0.000 1.143 133 D CA 0.629 54.635 54.000 0.009 0.000 0.834 133 D CB -0.123 40.687 40.800 0.016 0.000 0.944 133 D HN 0.579 nan 8.370 nan 0.000 0.504 134 S N -1.754 113.931 115.700 -0.025 0.000 2.671 134 S HA 0.338 4.808 4.470 0.000 0.000 0.299 134 S C 0.842 175.425 174.600 -0.028 0.000 1.116 134 S CA -0.822 57.362 58.200 -0.026 0.000 0.912 134 S CB 2.425 65.604 63.200 -0.034 0.000 1.130 134 S HN -0.051 nan 8.310 nan 0.000 0.501 135 E N 0.485 120.672 120.200 -0.022 0.000 2.160 135 E HA -0.202 4.148 4.350 0.000 0.000 0.195 135 E C 1.756 178.339 176.600 -0.027 0.000 0.991 135 E CA 1.528 57.916 56.400 -0.020 0.000 0.810 135 E CB -0.034 29.657 29.700 -0.015 0.000 0.742 135 E HN 0.748 nan 8.360 nan 0.000 0.466 136 E N 0.597 120.775 120.200 -0.036 0.000 2.371 136 E HA -0.023 4.328 4.350 0.000 0.000 0.194 136 E C 0.945 177.503 176.600 -0.070 0.000 1.012 136 E CA 1.021 57.395 56.400 -0.043 0.000 0.860 136 E CB -0.004 29.674 29.700 -0.038 0.000 0.811 136 E HN 0.248 nan 8.360 nan 0.000 0.502 137 G N 0.750 109.493 108.800 -0.095 0.000 2.750 137 G HA2 -0.092 3.868 3.960 0.000 0.000 0.228 137 G HA3 -0.092 3.868 3.960 0.000 0.000 0.228 137 G C -0.242 174.505 174.900 -0.255 0.000 1.367 137 G CA 0.124 45.118 45.100 -0.177 0.000 0.871 137 G HN 0.745 nan 8.290 nan 0.000 0.560 138 A N -0.993 121.530 122.820 -0.496 0.000 2.325 138 A HA 0.914 5.234 4.320 0.000 0.000 0.333 138 A C 0.228 177.600 177.584 -0.353 0.000 1.155 138 A CA 0.605 52.349 52.037 -0.488 0.000 0.814 138 A CB 1.607 20.150 19.000 -0.762 0.000 1.206 138 A HN 1.566 nan 8.150 nan 0.000 0.482 139 T N 0.847 115.334 114.554 -0.111 0.000 2.824 139 T HA 0.569 4.919 4.350 0.000 0.000 0.282 139 T C -0.733 174.045 174.700 0.129 0.000 0.993 139 T CA -0.199 61.927 62.100 0.042 0.000 0.967 139 T CB 0.712 69.594 68.868 0.023 0.000 0.960 139 T HN 0.760 nan 8.240 nan 0.000 0.441 140 c N 1.950 120.697 118.600 0.245 0.000 3.154 140 c HA 1.020 5.590 4.570 0.000 0.000 0.312 140 c C -0.334 173.895 174.090 0.233 0.000 1.349 140 c CA -0.664 55.822 56.329 0.261 0.000 1.518 140 c CB 1.517 44.246 42.510 0.365 0.000 1.934 140 c HN 1.085 nan 8.230 nan 0.000 0.462 141 A N 0.300 123.259 122.820 0.232 0.000 2.572 141 A HA 0.885 5.205 4.320 0.000 0.000 0.295 141 A C -1.570 176.035 177.584 0.034 0.000 1.072 141 A CA -0.456 51.633 52.037 0.087 0.000 0.691 141 A CB 1.631 20.664 19.000 0.055 0.000 1.291 141 A HN 1.642 nan 8.150 nan 0.000 0.404 142 V N 1.592 121.398 119.914 -0.179 0.000 2.851 142 V HA 0.582 4.702 4.120 0.000 0.000 0.307 142 V C -1.222 174.683 176.094 -0.316 0.000 1.129 142 V CA -0.727 61.383 62.300 -0.318 0.000 0.932 142 V CB 1.999 33.347 31.823 -0.792 0.000 1.024 142 V HN 0.915 nan 8.190 nan 0.000 0.426 143 K N 5.529 125.791 120.400 -0.229 0.000 2.130 143 K HA 0.642 4.962 4.320 0.000 0.000 0.268 143 K C -1.548 174.910 176.600 -0.237 0.000 0.983 143 K CA -0.178 56.047 56.287 -0.103 0.000 0.893 143 K CB 1.687 34.187 32.500 -0.000 0.000 1.066 143 K HN 0.563 nan 8.250 nan 0.000 0.450 144 F N 0.212 120.214 119.950 0.087 0.000 2.540 144 F HA 0.602 5.129 4.527 0.000 0.000 0.317 144 F C 0.597 176.517 175.800 0.200 0.000 1.104 144 F CA -0.435 57.672 58.000 0.178 0.000 0.913 144 F CB 2.590 41.756 39.000 0.278 0.000 1.170 144 F HN 0.664 nan 8.300 nan 0.000 0.450 145 G N 0.326 109.361 108.800 0.393 0.000 2.506 145 G HA2 0.367 4.327 3.960 0.000 0.000 0.292 145 G HA3 0.367 4.327 3.960 0.000 0.000 0.292 145 G C -1.535 173.560 174.900 0.325 0.000 1.425 145 G CA -0.936 44.352 45.100 0.313 0.000 0.788 145 G HN 0.583 nan 8.290 nan 0.000 0.490 146 S N -0.376 115.505 115.700 0.303 0.000 2.552 146 S HA 0.031 4.501 4.470 0.000 0.000 0.289 146 S C 1.053 175.890 174.600 0.396 0.000 1.304 146 S CA 0.113 58.526 58.200 0.356 0.000 1.063 146 S CB 0.125 63.558 63.200 0.388 0.000 0.848 146 S HN 0.563 nan 8.310 nan 0.000 0.499 147 W N 4.635 126.040 121.300 0.176 0.000 2.453 147 W HA -0.015 4.645 4.660 0.000 0.000 0.289 147 W C 1.392 177.977 176.519 0.109 0.000 1.215 147 W CA 1.463 58.859 57.345 0.085 0.000 1.297 147 W CB 0.020 29.494 29.460 0.023 0.000 1.113 147 W HN 0.735 nan 8.180 nan 0.000 0.551 148 V N -3.220 116.864 119.914 0.282 0.000 3.645 148 V HA 0.248 4.369 4.120 0.000 0.000 0.275 148 V C -0.559 175.592 176.094 0.095 0.000 1.356 148 V CA -0.068 62.300 62.300 0.114 0.000 1.051 148 V CB -0.846 30.957 31.823 -0.034 0.000 0.828 148 V HN -0.040 nan 8.190 nan 0.000 0.441 149 Y N 2.599 123.064 120.300 0.277 0.000 2.331 149 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 149 Y C 1.089 176.868 175.900 -0.202 0.000 0.992 149 Y CA -0.170 57.988 58.100 0.096 0.000 1.121 149 Y CB 1.629 40.151 38.460 0.104 0.000 1.184 149 Y HN 0.295 nan 8.280 nan 0.000 0.469 150 S N 0.891 116.347 115.700 -0.407 0.000 2.617 150 S HA 0.204 4.674 4.470 0.000 0.000 0.259 150 S C 1.580 175.908 174.600 -0.454 0.000 1.301 150 S CA -0.240 57.348 58.200 -1.021 0.000 0.984 150 S CB 0.942 63.733 63.200 -0.681 0.000 0.954 150 S HN 0.945 nan 8.310 nan 0.000 0.572 151 G N -0.201 108.279 108.800 -0.534 0.000 2.479 151 G HA2 -0.109 3.851 3.960 0.000 0.000 0.220 151 G HA3 -0.109 3.851 3.960 0.000 0.000 0.220 151 G C 0.699 175.398 174.900 -0.336 0.000 1.115 151 G CA 0.434 45.290 45.100 -0.407 0.000 0.757 151 G HN 0.643 nan 8.290 nan 0.000 0.560 152 F N 0.448 120.333 119.950 -0.108 0.000 2.558 152 F HA 0.206 4.733 4.527 0.000 0.000 0.298 152 F C 2.380 178.155 175.800 -0.043 0.000 1.119 152 F CA 0.895 58.859 58.000 -0.060 0.000 1.451 152 F CB 0.196 39.168 39.000 -0.048 0.000 1.091 152 F HN 0.174 nan 8.300 nan 0.000 0.563 153 E N -0.601 119.657 120.200 0.097 0.000 2.306 153 E HA 0.297 4.647 4.350 0.000 0.000 0.201 153 E C 0.203 176.767 176.600 -0.060 0.000 0.874 153 E CA 0.412 56.839 56.400 0.044 0.000 0.972 153 E CB 0.761 30.559 29.700 0.164 0.000 0.957 153 E HN 0.087 nan 8.360 nan 0.000 0.492 154 I N 1.698 122.247 120.570 -0.034 0.000 2.439 154 I HA 0.277 4.447 4.170 0.000 0.000 0.285 154 I C -0.959 175.146 176.117 -0.019 0.000 1.021 154 I CA -0.859 60.425 61.300 -0.026 0.000 1.091 154 I CB 1.601 39.619 38.000 0.029 0.000 1.242 154 I HN -0.030 nan 8.210 nan 0.000 0.439 155 D N 6.582 126.975 120.400 -0.011 0.000 2.268 155 D HA 0.659 5.299 4.640 0.000 0.000 0.249 155 D C -0.905 175.412 176.300 0.028 0.000 1.008 155 D CA -0.125 53.868 54.000 -0.013 0.000 0.939 155 D CB 1.670 42.459 40.800 -0.019 0.000 1.170 155 D HN 0.285 nan 8.370 nan 0.000 0.468 156 L N 1.499 122.741 121.223 0.033 0.000 2.341 156 L HA 0.589 4.929 4.340 0.000 0.000 0.267 156 L C -0.057 176.842 176.870 0.048 0.000 1.009 156 L CA -0.915 53.961 54.840 0.060 0.000 0.819 156 L CB 1.939 44.048 42.059 0.084 0.000 1.323 156 L HN 0.444 nan 8.230 nan 0.000 0.425 157 K N -0.634 119.799 120.400 0.055 0.000 2.533 157 K HA 0.700 5.020 4.320 0.000 0.000 0.272 157 K C -0.988 175.639 176.600 0.046 0.000 0.985 157 K CA -0.809 55.504 56.287 0.044 0.000 0.876 157 K CB 2.073 34.593 32.500 0.033 0.000 1.452 157 K HN 0.568 nan 8.250 nan 0.000 0.439 158 T N -2.244 112.335 114.554 0.042 0.000 2.936 158 T HA 0.304 4.654 4.350 0.000 0.000 0.282 158 T C -0.094 174.620 174.700 0.024 0.000 1.003 158 T CA -0.562 61.560 62.100 0.036 0.000 1.005 158 T CB 1.214 70.112 68.868 0.050 0.000 1.097 158 T HN 0.531 nan 8.240 nan 0.000 0.532 159 D N -0.132 120.278 120.400 0.017 0.000 2.360 159 D HA 0.224 4.864 4.640 0.000 0.000 0.210 159 D C 0.468 176.777 176.300 0.015 0.000 1.047 159 D CA 0.592 54.599 54.000 0.011 0.000 0.854 159 D CB 0.774 41.576 40.800 0.003 0.000 0.936 159 D HN 0.715 nan 8.370 nan 0.000 0.514 160 T N -1.034 113.533 114.554 0.022 0.000 2.827 160 T HA 0.103 4.453 4.350 0.000 0.000 0.328 160 T C -0.916 173.804 174.700 0.032 0.000 1.598 160 T CA -0.584 61.530 62.100 0.024 0.000 1.043 160 T CB 1.341 70.222 68.868 0.022 0.000 1.447 160 T HN -0.382 nan 8.240 nan 0.000 0.491 161 D N 1.097 121.514 120.400 0.028 0.000 2.348 161 D HA 0.107 4.747 4.640 0.000 0.000 0.211 161 D C 0.345 176.663 176.300 0.030 0.000 0.998 161 D CA 0.615 54.633 54.000 0.029 0.000 0.873 161 D CB 0.387 41.199 40.800 0.021 0.000 0.925 161 D HN 0.320 nan 8.370 nan 0.000 0.524 162 Q N 0.968 120.786 119.800 0.029 0.000 2.303 162 Q HA 0.240 4.580 4.340 0.000 0.000 0.257 162 Q C -0.230 175.793 176.000 0.038 0.000 0.941 162 Q CA -0.494 55.325 55.803 0.026 0.000 0.931 162 Q CB 2.130 30.880 28.738 0.020 0.000 1.215 162 Q HN -0.069 nan 8.270 nan 0.000 0.437 163 V N 2.963 122.900 119.914 0.037 0.000 2.617 163 V HA -0.101 4.019 4.120 0.000 0.000 0.304 163 V C 0.667 176.789 176.094 0.047 0.000 1.040 163 V CA 0.047 62.380 62.300 0.054 0.000 1.149 163 V CB 0.451 32.291 31.823 0.028 0.000 0.914 163 V HN 0.623 nan 8.190 nan 0.000 0.487 164 D N 4.512 124.949 120.400 0.061 0.000 2.382 164 D HA 0.106 4.746 4.640 0.000 0.000 0.259 164 D C 0.471 176.808 176.300 0.062 0.000 1.224 164 D CA 0.273 54.306 54.000 0.055 0.000 0.894 164 D CB 0.829 41.664 40.800 0.059 0.000 1.127 164 D HN 0.487 nan 8.370 nan 0.000 0.487 165 L N 2.953 124.211 121.223 0.059 0.000 2.808 165 L HA 0.024 4.364 4.340 0.000 0.000 0.246 165 L C 2.111 179.048 176.870 0.110 0.000 1.153 165 L CA -0.085 54.805 54.840 0.083 0.000 0.956 165 L CB 0.093 42.168 42.059 0.026 0.000 1.270 165 L HN 0.340 nan 8.230 nan 0.000 0.528 166 S N -1.764 113.987 115.700 0.085 0.000 2.474 166 S HA -0.073 4.397 4.470 0.000 0.000 0.235 166 S C 1.521 176.179 174.600 0.097 0.000 0.997 166 S CA 0.907 59.157 58.200 0.083 0.000 0.949 166 S CB -0.076 63.163 63.200 0.065 0.000 0.766 166 S HN 0.293 nan 8.310 nan 0.000 0.517 167 S N 0.210 115.969 115.700 0.099 0.000 2.568 167 S HA 0.314 4.784 4.470 0.000 0.000 0.232 167 S C -0.223 174.430 174.600 0.089 0.000 0.975 167 S CA -0.723 57.529 58.200 0.086 0.000 0.949 167 S CB -0.318 62.919 63.200 0.062 0.000 0.829 167 S HN 0.644 nan 8.310 nan 0.000 0.479 168 Y N 2.554 122.876 120.300 0.036 0.000 2.511 168 Y HA 0.156 4.706 4.550 0.000 0.000 0.332 168 Y C 0.096 176.067 175.900 0.118 0.000 1.177 168 Y CA -0.871 57.264 58.100 0.059 0.000 1.422 168 Y CB 0.164 38.651 38.460 0.046 0.000 1.271 168 Y HN 0.289 nan 8.280 nan 0.000 0.550 169 Y N 6.428 126.326 120.300 -0.670 0.000 2.713 169 Y HA 0.231 4.781 4.550 0.000 0.000 0.341 169 Y C 0.925 176.745 175.900 -0.134 0.000 1.167 169 Y CA -0.490 57.396 58.100 -0.356 0.000 1.503 169 Y CB 0.458 38.694 38.460 -0.374 0.000 1.199 169 Y HN 0.789 nan 8.280 nan 0.000 0.525 170 A N 3.553 126.224 122.820 -0.248 0.000 2.067 170 A HA -0.086 4.234 4.320 0.000 0.000 0.219 170 A C 1.666 178.990 177.584 -0.434 0.000 1.158 170 A CA 1.642 53.553 52.037 -0.210 0.000 0.661 170 A CB -0.311 18.639 19.000 -0.083 0.000 0.801 170 A HN 0.633 nan 8.150 nan 0.000 0.452 171 S N -0.247 114.814 115.700 -1.066 0.000 2.588 171 S HA 0.227 4.697 4.470 0.000 0.000 0.245 171 S C 0.516 174.663 174.600 -0.755 0.000 1.021 171 S CA 0.051 57.777 58.200 -0.790 0.000 1.006 171 S CB -0.057 62.836 63.200 -0.512 0.000 0.830 171 S HN 0.525 nan 8.310 nan 0.000 0.468 172 S N 1.857 117.157 115.700 -0.666 0.000 2.566 172 S HA 0.065 4.535 4.470 0.000 0.000 0.280 172 S C 1.440 176.016 174.600 -0.040 0.000 1.343 172 S CA -0.168 57.998 58.200 -0.057 0.000 1.036 172 S CB 0.432 63.706 63.200 0.124 0.000 0.866 172 S HN 0.203 nan 8.310 nan 0.000 0.526 173 K N 1.866 122.240 120.400 -0.042 0.000 2.209 173 K HA -0.045 4.275 4.320 0.000 0.000 0.204 173 K C -0.230 176.052 176.600 -0.531 0.000 1.048 173 K CA 1.268 57.360 56.287 -0.325 0.000 0.940 173 K CB -0.340 31.874 32.500 -0.477 0.000 0.729 173 K HN 0.659 nan 8.250 nan 0.000 0.451 174 Y N 1.002 121.416 120.300 0.190 0.000 2.429 174 Y HA 0.206 4.756 4.550 0.000 0.000 0.342 174 Y C 0.381 176.432 175.900 0.252 0.000 1.004 174 Y CA -1.418 56.828 58.100 0.244 0.000 1.075 174 Y CB 1.359 40.017 38.460 0.331 0.000 1.214 174 Y HN -0.019 nan 8.280 nan 0.000 0.455 175 E N 2.356 122.733 120.200 0.296 0.000 2.212 175 E HA 0.540 4.890 4.350 0.000 0.000 0.270 175 E C -1.199 175.433 176.600 0.053 0.000 0.956 175 E CA -0.858 55.623 56.400 0.135 0.000 0.825 175 E CB 1.736 31.481 29.700 0.075 0.000 1.167 175 E HN 0.358 nan 8.360 nan 0.000 0.400 176 I N 3.712 124.175 120.570 -0.178 0.000 2.312 176 I HA 0.067 4.237 4.170 0.000 0.000 0.291 176 I C 1.038 177.114 176.117 -0.069 0.000 1.031 176 I CA -0.407 60.790 61.300 -0.171 0.000 1.293 176 I CB 0.733 38.477 38.000 -0.427 0.000 1.403 176 I HN 0.759 nan 8.210 nan 0.000 0.484 177 L N 4.382 125.606 121.223 0.001 0.000 2.202 177 L HA 0.054 4.394 4.340 0.000 0.000 0.205 177 L C 0.687 177.552 176.870 -0.008 0.000 1.083 177 L CA 0.637 55.476 54.840 -0.002 0.000 0.790 177 L CB -0.255 41.808 42.059 0.007 0.000 0.942 177 L HN 0.765 nan 8.230 nan 0.000 0.452 178 S N -1.059 114.641 115.700 0.000 0.000 2.537 178 S HA 0.788 5.258 4.470 0.000 0.000 0.271 178 S C -0.974 173.624 174.600 -0.003 0.000 1.148 178 S CA -0.469 57.729 58.200 -0.004 0.000 0.868 178 S CB 2.461 65.664 63.200 0.005 0.000 1.115 178 S HN 0.105 nan 8.310 nan 0.000 0.461 179 A N 1.692 124.504 122.820 -0.014 0.000 2.466 179 A HA 0.823 5.143 4.320 0.000 0.000 0.284 179 A C -0.227 177.348 177.584 -0.014 0.000 1.049 179 A CA -0.323 51.701 52.037 -0.021 0.000 0.760 179 A CB 0.967 19.942 19.000 -0.041 0.000 1.274 179 A HN 1.680 nan 8.150 nan 0.000 0.412 180 T N -0.149 114.395 114.554 -0.016 0.000 2.930 180 T HA 0.795 5.145 4.350 0.000 0.000 0.290 180 T C -0.725 173.968 174.700 -0.011 0.000 1.052 180 T CA -0.683 61.415 62.100 -0.004 0.000 1.017 180 T CB 1.674 70.544 68.868 0.003 0.000 1.137 180 T HN 0.964 nan 8.240 nan 0.000 0.511 181 Q N 0.424 120.236 119.800 0.020 0.000 2.274 181 Q HA 0.639 4.979 4.340 0.000 0.000 0.268 181 Q C -1.602 174.431 176.000 0.056 0.000 1.015 181 Q CA -0.942 54.887 55.803 0.043 0.000 0.775 181 Q CB 1.958 30.773 28.738 0.129 0.000 1.256 181 Q HN 0.650 nan 8.270 nan 0.000 0.442 182 T N 1.599 116.184 114.554 0.051 0.000 2.928 182 T HA 0.364 4.714 4.350 0.000 0.000 0.296 182 T C -0.665 174.065 174.700 0.051 0.000 1.000 182 T CA -0.765 61.361 62.100 0.043 0.000 0.989 182 T CB 1.680 70.562 68.868 0.024 0.000 1.005 182 T HN 0.593 nan 8.240 nan 0.000 0.442 183 R N 2.402 122.931 120.500 0.048 0.000 2.585 183 R HA 0.189 4.529 4.340 0.000 0.000 0.275 183 R C -0.400 175.912 176.300 0.019 0.000 1.018 183 R CA 0.563 56.689 56.100 0.042 0.000 1.072 183 R CB 0.396 30.715 30.300 0.031 0.000 0.953 183 R HN 0.663 nan 8.270 nan 0.000 0.419 184 Q N 1.715 121.521 119.800 0.011 0.000 2.501 184 Q HA 0.453 4.794 4.340 0.000 0.000 0.288 184 Q C -1.538 174.434 176.000 -0.046 0.000 1.051 184 Q CA -1.103 54.690 55.803 -0.017 0.000 0.788 184 Q CB 2.810 31.536 28.738 -0.020 0.000 1.469 184 Q HN 0.341 nan 8.270 nan 0.000 0.416 185 V N 1.802 121.671 119.914 -0.075 0.000 2.448 185 V HA 0.415 4.535 4.120 0.000 0.000 0.295 185 V C -0.654 175.324 176.094 -0.193 0.000 1.025 185 V CA -0.684 61.535 62.300 -0.136 0.000 0.859 185 V CB 1.622 33.374 31.823 -0.119 0.000 0.988 185 V HN 0.600 nan 8.190 nan 0.000 0.431 186 Q N 2.229 121.836 119.800 -0.321 0.000 2.433 186 Q HA 0.620 4.960 4.340 0.000 0.000 0.279 186 Q C -1.404 174.155 176.000 -0.736 0.000 1.105 186 Q CA -0.771 54.748 55.803 -0.472 0.000 0.815 186 Q CB 2.900 31.261 28.738 -0.628 0.000 1.403 186 Q HN 0.830 nan 8.270 nan 0.000 0.435 187 H N -0.349 118.392 119.070 -0.547 0.000 2.600 187 H HA 0.510 5.066 4.556 0.000 0.000 0.357 187 H C -1.112 173.815 175.328 -0.667 0.000 1.106 187 H CA -0.265 55.514 56.048 -0.448 0.000 1.193 187 H CB 1.218 30.864 29.762 -0.194 0.000 1.594 187 H HN 0.412 nan 8.280 nan 0.000 0.526 188 Y N 0.151 120.411 120.300 -0.067 0.000 2.487 188 Y HA 0.171 4.721 4.550 0.000 0.000 0.337 188 Y C 1.455 177.313 175.900 -0.071 0.000 1.076 188 Y CA -0.745 57.262 58.100 -0.156 0.000 1.115 188 Y CB 1.901 40.133 38.460 -0.380 0.000 1.235 188 Y HN 0.651 nan 8.280 nan 0.000 0.468 189 S N 0.189 115.959 115.700 0.115 0.000 2.402 189 S HA -0.258 4.213 4.470 0.000 0.000 0.233 189 S C 1.975 176.606 174.600 0.052 0.000 1.030 189 S CA 1.757 59.995 58.200 0.065 0.000 1.003 189 S CB -0.584 62.650 63.200 0.056 0.000 0.813 189 S HN 0.933 nan 8.310 nan 0.000 0.477 190 C N 0.107 119.430 119.300 0.039 0.000 2.419 190 C HA 0.201 4.662 4.460 0.000 0.000 0.281 190 C C 1.055 176.079 174.990 0.056 0.000 1.336 190 C CA -1.361 57.674 59.018 0.028 0.000 1.770 190 C CB -1.783 25.952 27.740 -0.008 0.000 1.929 190 C HN 0.515 nan 8.230 nan 0.000 0.509 191 C N 0.065 119.418 119.300 0.088 0.000 2.985 191 C HA 0.494 4.954 4.460 0.000 0.000 0.314 191 C C -1.388 173.709 174.990 0.178 0.000 1.215 191 C CA -0.533 58.570 59.018 0.141 0.000 1.414 191 C CB 1.670 29.535 27.740 0.210 0.000 1.842 191 C HN 0.272 nan 8.230 nan 0.000 0.477 192 P HA 0.029 nan 4.420 nan 0.000 0.227 192 P C 0.044 177.532 177.300 0.314 0.000 1.161 192 P CA 0.943 64.159 63.100 0.192 0.000 0.788 192 P CB 0.441 32.220 31.700 0.131 0.000 0.822 193 E N 2.294 122.690 120.200 0.328 0.000 2.383 193 E HA 0.190 4.540 4.350 0.000 0.000 0.264 193 E C -2.094 174.584 176.600 0.131 0.000 1.050 193 E CA -1.905 54.681 56.400 0.309 0.000 0.896 193 E CB -0.441 29.445 29.700 0.309 0.000 0.982 193 E HN 0.286 nan 8.360 nan 0.000 0.424 194 P HA 0.127 nan 4.420 nan 0.000 0.278 194 P C -1.270 175.773 177.300 -0.428 0.000 1.238 194 P CA -0.231 62.525 63.100 -0.573 0.000 0.794 194 P CB 0.488 31.877 31.700 -0.518 0.000 0.955 195 Y N 1.121 121.172 120.300 -0.415 0.000 2.409 195 Y HA 0.351 4.901 4.550 0.000 0.000 0.343 195 Y C 0.525 176.319 175.900 -0.176 0.000 0.973 195 Y CA -0.894 57.095 58.100 -0.185 0.000 1.064 195 Y CB 1.458 39.922 38.460 0.008 0.000 1.207 195 Y HN 0.146 nan 8.280 nan 0.000 0.452 196 I N 3.362 123.932 120.570 -0.001 0.000 2.385 196 I HA 0.312 4.483 4.170 0.000 0.000 0.294 196 I C -0.303 175.863 176.117 0.082 0.000 0.988 196 I CA -0.870 60.426 61.300 -0.006 0.000 1.265 196 I CB 1.031 39.014 38.000 -0.029 0.000 1.388 196 I HN 0.741 nan 8.210 nan 0.000 0.480 197 D N 3.997 124.439 120.400 0.070 0.000 2.559 197 D HA 0.615 5.255 4.640 0.000 0.000 0.250 197 D C -1.354 175.024 176.300 0.130 0.000 1.135 197 D CA -0.644 53.433 54.000 0.128 0.000 0.955 197 D CB 2.041 42.905 40.800 0.106 0.000 1.442 197 D HN 0.119 nan 8.370 nan 0.000 0.471 198 V N 1.153 121.191 119.914 0.207 0.000 2.409 198 V HA 0.421 4.541 4.120 0.000 0.000 0.291 198 V C -0.615 175.597 176.094 0.197 0.000 1.020 198 V CA -0.838 61.584 62.300 0.202 0.000 0.848 198 V CB 1.057 33.047 31.823 0.278 0.000 0.990 198 V HN 0.632 nan 8.190 nan 0.000 0.430 199 N N 3.992 122.750 118.700 0.097 0.000 2.419 199 N HA 0.400 5.140 4.740 0.000 0.000 0.264 199 N C -0.942 174.558 175.510 -0.017 0.000 1.031 199 N CA -0.358 52.715 53.050 0.038 0.000 0.951 199 N CB 1.305 39.801 38.487 0.016 0.000 1.101 199 N HN 0.583 nan 8.380 nan 0.000 0.488 200 L N 5.078 126.246 121.223 -0.091 0.000 2.257 200 L HA 0.524 4.864 4.340 0.000 0.000 0.290 200 L C -1.280 175.512 176.870 -0.130 0.000 1.044 200 L CA -0.509 54.208 54.840 -0.205 0.000 0.810 200 L CB 0.998 42.789 42.059 -0.446 0.000 1.193 200 L HN 0.299 nan 8.230 nan 0.000 0.425 201 V N 6.140 126.010 119.914 -0.073 0.000 2.409 201 V HA 0.551 4.671 4.120 0.000 0.000 0.291 201 V C -0.478 175.620 176.094 0.007 0.000 1.020 201 V CA -0.631 61.662 62.300 -0.012 0.000 0.848 201 V CB 1.739 33.566 31.823 0.006 0.000 0.990 201 V HN 0.500 nan 8.190 nan 0.000 0.430 202 V N 4.845 124.797 119.914 0.064 0.000 2.531 202 V HA 0.485 4.605 4.120 0.000 0.000 0.301 202 V C -0.155 176.078 176.094 0.232 0.000 1.034 202 V CA -0.909 61.453 62.300 0.103 0.000 0.865 202 V CB 1.966 33.822 31.823 0.056 0.000 0.995 202 V HN 0.833 nan 8.190 nan 0.000 0.424 203 K N 5.289 125.796 120.400 0.179 0.000 2.235 203 K HA 0.736 5.056 4.320 0.000 0.000 0.266 203 K C -1.250 175.488 176.600 0.230 0.000 0.980 203 K CA -0.398 55.983 56.287 0.158 0.000 0.849 203 K CB 1.138 33.666 32.500 0.047 0.000 1.098 203 K HN 0.635 nan 8.250 nan 0.000 0.445 204 F N 1.274 121.221 119.950 -0.006 0.000 2.662 204 F HA 0.646 5.173 4.527 0.000 0.000 0.312 204 F C -1.192 174.642 175.800 0.057 0.000 1.113 204 F CA -1.242 56.766 58.000 0.014 0.000 0.951 204 F CB 1.202 40.209 39.000 0.012 0.000 1.344 204 F HN 0.522 nan 8.300 nan 0.000 0.462 205 R N -0.030 120.574 120.500 0.174 0.000 2.716 205 R HA 0.426 4.766 4.340 0.000 0.000 0.271 205 R C -1.738 174.744 176.300 0.304 0.000 1.028 205 R CA -1.047 55.122 56.100 0.115 0.000 0.883 205 R CB 1.598 31.904 30.300 0.009 0.000 1.250 205 R HN 0.786 nan 8.270 nan 0.000 0.465 206 E N 1.742 122.081 120.200 0.233 0.000 2.452 206 E HA -0.001 4.349 4.350 0.000 0.000 0.261 206 E C -0.416 176.198 176.600 0.023 0.000 0.987 206 E CA 0.164 56.606 56.400 0.070 0.000 0.926 206 E CB 0.639 30.348 29.700 0.015 0.000 0.934 206 E HN 0.207 nan 8.360 nan 0.000 0.452 207 R N 2.650 123.129 120.500 -0.035 0.000 2.522 207 R HA 0.029 4.369 4.340 0.000 0.000 0.284 207 R C 0.368 176.652 176.300 -0.026 0.000 1.032 207 R CA -0.341 55.747 56.100 -0.019 0.000 1.049 207 R CB 0.434 30.711 30.300 -0.037 0.000 0.956 207 R HN 0.311 nan 8.270 nan 0.000 0.422 208 R N 0.000 120.493 120.500 -0.012 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535