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 3ep9_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFPEXX DATA SEQUENCE XXXQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ XXXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.570 174.600 -0.050 0.000 1.055 69 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 69 S CB 0.000 63.315 63.200 0.192 0.000 0.593 70 M N 2.125 121.625 119.600 -0.168 0.000 2.267 70 M HA 0.687 5.167 4.480 0.000 0.000 0.289 70 M C -2.341 173.774 176.300 -0.309 0.000 1.043 70 M CA -0.396 54.792 55.300 -0.188 0.000 0.928 70 M CB 0.899 33.433 32.600 -0.110 0.000 1.613 70 M HN 0.624 nan 8.290 nan 0.000 0.450 71 F N 3.997 123.755 119.950 -0.319 0.000 2.507 71 F HA 0.701 5.228 4.527 0.000 0.000 0.325 71 F C -0.651 175.023 175.800 -0.209 0.000 1.116 71 F CA -0.683 57.160 58.000 -0.262 0.000 0.930 71 F CB 2.163 40.917 39.000 -0.409 0.000 1.146 71 F HN 0.216 nan 8.300 nan 0.000 0.447 72 V N 2.762 122.736 119.914 0.099 0.000 2.483 72 V HA 0.612 4.732 4.120 0.000 0.000 0.297 72 V C -0.390 175.798 176.094 0.156 0.000 1.027 72 V CA -0.654 61.751 62.300 0.175 0.000 0.855 72 V CB 1.353 33.301 31.823 0.209 0.000 0.995 72 V HN 0.861 nan 8.190 nan 0.000 0.424 73 S N 3.874 119.675 115.700 0.168 0.000 2.837 73 S HA 0.513 4.983 4.470 0.000 0.000 0.314 73 S C 1.078 175.782 174.600 0.173 0.000 1.098 73 S CA -0.323 57.967 58.200 0.150 0.000 0.903 73 S CB 1.699 64.977 63.200 0.130 0.000 1.310 73 S HN 0.604 nan 8.310 nan 0.000 0.581 74 K N 0.442 120.939 120.400 0.162 0.000 2.009 74 K HA -0.018 4.302 4.320 0.000 0.000 0.210 74 K C 1.625 178.377 176.600 0.253 0.000 1.049 74 K CA 1.296 57.700 56.287 0.195 0.000 0.929 74 K CB -0.157 32.442 32.500 0.165 0.000 0.714 74 K HN 0.596 nan 8.250 nan 0.000 0.440 75 R N -0.617 119.979 120.500 0.159 0.000 2.487 75 R HA 0.160 4.500 4.340 0.000 0.000 0.272 75 R C 0.347 176.674 176.300 0.046 0.000 0.928 75 R CA -0.250 55.870 56.100 0.033 0.000 1.077 75 R CB 0.868 31.118 30.300 -0.083 0.000 1.265 75 R HN 0.045 nan 8.270 nan 0.000 0.537 76 R N 0.900 121.476 120.500 0.126 0.000 2.514 76 R HA 0.301 4.642 4.340 0.000 0.000 0.301 76 R C -1.636 174.798 176.300 0.223 0.000 0.962 76 R CA -0.418 55.772 56.100 0.149 0.000 0.882 76 R CB 1.091 31.452 30.300 0.102 0.000 1.143 76 R HN -0.144 nan 8.270 nan 0.000 0.452 77 F N 5.527 125.527 119.950 0.082 0.000 2.507 77 F HA 0.568 5.095 4.527 0.000 0.000 0.325 77 F C -1.337 174.504 175.800 0.067 0.000 1.116 77 F CA -0.814 57.240 58.000 0.089 0.000 0.930 77 F CB 1.172 40.243 39.000 0.119 0.000 1.146 77 F HN 0.365 nan 8.300 nan 0.000 0.447 78 I N 7.277 127.376 120.570 -0.786 0.000 2.499 78 I HA 0.406 4.576 4.170 0.000 0.000 0.288 78 I C -1.754 173.930 176.117 -0.722 0.000 1.048 78 I CA -0.958 59.996 61.300 -0.576 0.000 1.062 78 I CB 2.055 39.840 38.000 -0.358 0.000 1.238 78 I HN 0.482 nan 8.210 nan 0.000 0.426 79 L N 7.820 128.760 121.223 -0.472 0.000 2.409 79 L HA 0.558 4.898 4.340 0.000 0.000 0.272 79 L C -1.126 175.707 176.870 -0.060 0.000 0.980 79 L CA -0.277 54.421 54.840 -0.237 0.000 0.826 79 L CB 1.564 43.591 42.059 -0.053 0.000 1.268 79 L HN 0.522 nan 8.230 nan 0.000 0.407 80 K N 3.290 123.664 120.400 -0.043 0.000 2.397 80 K HA 0.803 5.123 4.320 0.000 0.000 0.253 80 K C -1.387 175.170 176.600 -0.072 0.000 0.932 80 K CA -0.220 56.048 56.287 -0.031 0.000 0.795 80 K CB 1.708 34.201 32.500 -0.011 0.000 1.159 80 K HN 0.820 nan 8.250 nan 0.000 0.424 81 T N -0.235 114.287 114.554 -0.054 0.000 2.883 81 T HA 0.643 4.993 4.350 0.000 0.000 0.301 81 T C 0.206 174.864 174.700 -0.071 0.000 1.158 81 T CA -0.810 61.240 62.100 -0.083 0.000 1.007 81 T CB 0.855 69.695 68.868 -0.047 0.000 1.186 81 T HN 0.846 nan 8.240 nan 0.000 0.499 82 C N -0.236 119.003 119.300 -0.101 0.000 3.292 82 C HA 1.063 5.524 4.460 0.000 0.000 0.369 82 C C 1.666 176.575 174.990 -0.135 0.000 2.360 82 C CA 0.213 59.177 59.018 -0.089 0.000 1.526 82 C CB 0.526 28.224 27.740 -0.070 0.000 2.784 82 C HN 2.100 nan 8.230 nan 0.000 0.490 83 G N 0.947 109.645 108.800 -0.170 0.000 2.543 83 G HA2 -0.147 3.813 3.960 0.000 0.000 0.286 83 G HA3 -0.147 3.813 3.960 0.000 0.000 0.286 83 G C 0.513 175.275 174.900 -0.230 0.000 1.153 83 G CA 1.774 46.756 45.100 -0.197 0.000 0.968 83 G HN 2.295 nan 8.290 nan 0.000 0.544 84 T N -1.370 113.082 114.554 -0.171 0.000 3.200 84 T HA 0.506 4.856 4.350 0.000 0.000 0.284 84 T C 0.924 175.564 174.700 -0.100 0.000 1.009 84 T CA 1.202 63.209 62.100 -0.155 0.000 0.907 84 T CB -0.264 68.539 68.868 -0.109 0.000 1.120 84 T HN 1.765 nan 8.240 nan 0.000 0.534 85 T N 1.468 115.964 114.554 -0.098 0.000 2.939 85 T HA 0.305 4.655 4.350 0.000 0.000 0.319 85 T C 0.502 175.184 174.700 -0.031 0.000 1.082 85 T CA -0.406 61.662 62.100 -0.053 0.000 1.133 85 T CB 0.321 69.159 68.868 -0.050 0.000 1.019 85 T HN 0.346 nan 8.240 nan 0.000 0.548 86 L N 3.345 124.598 121.223 0.050 0.000 3.029 86 L HA 0.275 4.615 4.340 0.000 0.000 0.231 86 L C 1.947 178.944 176.870 0.211 0.000 1.327 86 L CA -0.380 54.571 54.840 0.184 0.000 1.166 86 L CB -0.385 41.736 42.059 0.104 0.000 1.532 86 L HN 0.771 nan 8.230 nan 0.000 0.473 87 L N 0.279 121.597 121.223 0.158 0.000 2.058 87 L HA -0.331 4.009 4.340 0.000 0.000 0.226 87 L C 2.273 179.262 176.870 0.200 0.000 1.089 87 L CA 1.990 56.932 54.840 0.170 0.000 0.799 87 L CB -0.058 42.092 42.059 0.152 0.000 0.900 87 L HN 0.532 nan 8.230 nan 0.000 0.442 88 L N -0.719 120.630 121.223 0.210 0.000 2.447 88 L HA -0.255 4.085 4.340 0.000 0.000 0.225 88 L C 2.254 179.109 176.870 -0.025 0.000 1.148 88 L CA 1.018 55.834 54.840 -0.040 0.000 0.808 88 L CB -0.339 41.409 42.059 -0.518 0.000 0.928 88 L HN 0.271 nan 8.230 nan 0.000 0.448 89 K N -0.531 119.852 120.400 -0.028 0.000 2.486 89 K HA 0.019 4.339 4.320 0.000 0.000 0.194 89 K C 1.782 178.462 176.600 0.132 0.000 1.033 89 K CA 0.663 56.990 56.287 0.066 0.000 1.004 89 K CB 0.140 32.659 32.500 0.033 0.000 0.798 89 K HN 0.266 nan 8.250 nan 0.000 0.495 90 A N 0.324 123.229 122.820 0.142 0.000 2.220 90 A HA 0.026 4.346 4.320 0.000 0.000 0.211 90 A C 1.669 179.343 177.584 0.150 0.000 1.176 90 A CA 0.021 52.140 52.037 0.136 0.000 0.834 90 A CB -0.064 19.024 19.000 0.147 0.000 0.868 90 A HN 0.199 nan 8.150 nan 0.000 0.488 91 L N 0.431 121.779 121.223 0.208 0.000 1.971 91 L HA -0.164 4.176 4.340 0.000 0.000 0.215 91 L C 2.277 179.231 176.870 0.139 0.000 1.072 91 L CA 2.473 57.453 54.840 0.233 0.000 0.758 91 L CB -0.944 41.303 42.059 0.312 0.000 0.889 91 L HN 0.161 nan 8.230 nan 0.000 0.433 92 V N 0.202 120.173 119.914 0.095 0.000 2.295 92 V HA -0.179 3.942 4.120 0.000 0.000 0.246 92 V C 0.038 176.148 176.094 0.027 0.000 1.049 92 V CA 2.198 64.512 62.300 0.023 0.000 1.024 92 V CB -1.905 29.912 31.823 -0.011 0.000 0.648 92 V HN 0.356 nan 8.190 nan 0.000 0.447 93 P HA -0.167 nan 4.420 nan 0.000 0.216 93 P C 1.924 179.225 177.300 0.003 0.000 1.150 93 P CA 1.218 64.334 63.100 0.026 0.000 0.837 93 P CB -0.084 31.638 31.700 0.035 0.000 0.786 94 L N -0.691 120.523 121.223 -0.014 0.000 1.989 94 L HA -0.173 4.167 4.340 0.000 0.000 0.211 94 L C 2.132 178.974 176.870 -0.047 0.000 1.071 94 L CA 1.902 56.680 54.840 -0.104 0.000 0.749 94 L CB -1.452 40.513 42.059 -0.158 0.000 0.890 94 L HN -0.124 nan 8.230 nan 0.000 0.431 95 L N -0.631 120.603 121.223 0.018 0.000 2.079 95 L HA -0.250 4.090 4.340 0.000 0.000 0.210 95 L C 2.633 179.531 176.870 0.048 0.000 1.081 95 L CA 1.649 56.520 54.840 0.052 0.000 0.752 95 L CB -0.749 41.336 42.059 0.044 0.000 0.896 95 L HN 0.291 nan 8.230 nan 0.000 0.433 96 K N 0.126 120.545 120.400 0.032 0.000 2.097 96 K HA -0.126 4.194 4.320 0.000 0.000 0.206 96 K C 2.121 178.768 176.600 0.078 0.000 1.049 96 K CA 1.121 57.433 56.287 0.041 0.000 0.933 96 K CB -0.142 32.377 32.500 0.031 0.000 0.717 96 K HN 0.261 nan 8.250 nan 0.000 0.442 97 L N 0.238 121.506 121.223 0.075 0.000 2.072 97 L HA -0.113 4.227 4.340 0.000 0.000 0.205 97 L C 2.551 179.511 176.870 0.150 0.000 1.079 97 L CA 0.934 55.853 54.840 0.131 0.000 0.752 97 L CB -0.524 41.529 42.059 -0.009 0.000 0.906 97 L HN 0.169 nan 8.230 nan 0.000 0.436 98 A N -0.070 122.804 122.820 0.090 0.000 1.978 98 A HA -0.233 4.087 4.320 0.000 0.000 0.220 98 A C 2.404 180.064 177.584 0.127 0.000 1.170 98 A CA 1.695 53.820 52.037 0.146 0.000 0.636 98 A CB -0.501 18.618 19.000 0.198 0.000 0.810 98 A HN 0.355 nan 8.150 nan 0.000 0.448 99 R N -0.363 120.199 120.500 0.104 0.000 2.054 99 R HA -0.106 4.234 4.340 0.000 0.000 0.223 99 R C 1.636 177.942 176.300 0.011 0.000 1.176 99 R CA 1.410 57.545 56.100 0.059 0.000 0.934 99 R CB -0.464 29.866 30.300 0.051 0.000 0.828 99 R HN 0.377 nan 8.270 nan 0.000 0.441 100 D N -0.288 120.124 120.400 0.020 0.000 2.154 100 D HA -0.229 4.411 4.640 0.000 0.000 0.190 100 D C 1.895 178.092 176.300 -0.172 0.000 1.003 100 D CA 1.809 55.764 54.000 -0.075 0.000 0.849 100 D CB -0.455 40.303 40.800 -0.070 0.000 0.942 100 D HN 0.350 nan 8.370 nan 0.000 0.446 101 Y N 0.610 120.876 120.300 -0.057 0.000 2.201 101 Y HA 0.029 4.580 4.550 0.000 0.000 0.292 101 Y C 2.772 178.596 175.900 -0.126 0.000 1.119 101 Y CA 0.958 59.017 58.100 -0.069 0.000 1.127 101 Y CB -0.207 38.227 38.460 -0.044 0.000 1.019 101 Y HN -0.138 nan 8.280 nan 0.000 0.514 102 S N -1.492 114.190 115.700 -0.029 0.000 2.478 102 S HA 0.182 4.652 4.470 0.000 0.000 0.222 102 S C 1.589 175.849 174.600 -0.568 0.000 1.008 102 S CA 0.711 58.710 58.200 -0.334 0.000 0.928 102 S CB -0.104 62.834 63.200 -0.437 0.000 0.781 102 S HN 0.678 nan 8.310 nan 0.000 0.518 103 G N 1.261 109.868 108.800 -0.322 0.000 2.137 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 103 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 103 G C -0.060 174.747 174.900 -0.155 0.000 1.002 103 G CA -0.350 44.613 45.100 -0.228 0.000 0.702 103 G HN 0.486 nan 8.290 nan 0.000 0.515 104 F N 0.550 120.531 119.950 0.052 0.000 2.394 104 F HA 0.488 5.015 4.527 0.000 0.000 0.340 104 F C 1.198 177.027 175.800 0.049 0.000 1.105 104 F CA -0.318 57.716 58.000 0.056 0.000 1.124 104 F CB 1.443 40.488 39.000 0.074 0.000 1.145 104 F HN 0.174 nan 8.300 nan 0.000 0.505 105 D N -1.358 119.192 120.400 0.250 0.000 2.502 105 D HA 0.056 4.696 4.640 0.000 0.000 0.232 105 D C -0.047 176.326 176.300 0.122 0.000 1.137 105 D CA 0.028 54.114 54.000 0.144 0.000 0.827 105 D CB 0.101 40.957 40.800 0.093 0.000 1.141 105 D HN 0.243 nan 8.370 nan 0.000 0.517 106 S N 0.622 116.397 115.700 0.125 0.000 2.482 106 S HA 0.642 5.113 4.470 0.000 0.000 0.303 106 S C -0.323 174.315 174.600 0.063 0.000 1.091 106 S CA -0.974 57.272 58.200 0.077 0.000 1.057 106 S CB 1.568 64.786 63.200 0.028 0.000 1.031 106 S HN 0.059 nan 8.310 nan 0.000 0.485 107 I N 2.675 123.303 120.570 0.096 0.000 2.396 107 I HA 0.325 4.495 4.170 0.000 0.000 0.292 107 I C 1.271 177.361 176.117 -0.045 0.000 0.999 107 I CA -0.177 61.204 61.300 0.135 0.000 1.310 107 I CB 1.270 39.487 38.000 0.361 0.000 1.404 107 I HN 0.992 nan 8.210 nan 0.000 0.496 108 Q N 3.299 123.094 119.800 -0.008 0.000 2.324 108 Q HA 0.145 4.485 4.340 0.000 0.000 0.207 108 Q C -0.140 175.930 176.000 0.118 0.000 0.928 108 Q CA 0.641 56.403 55.803 -0.069 0.000 0.890 108 Q CB 0.806 29.537 28.738 -0.013 0.000 1.001 108 Q HN 0.727 nan 8.270 nan 0.000 0.517 109 S N -0.356 115.498 115.700 0.257 0.000 2.546 109 S HA 0.509 4.979 4.470 0.000 0.000 0.272 109 S C -1.953 172.795 174.600 0.247 0.000 1.140 109 S CA -0.629 57.767 58.200 0.326 0.000 0.920 109 S CB 1.444 64.901 63.200 0.429 0.000 1.083 109 S HN 0.311 nan 8.310 nan 0.000 0.476 110 F N 3.336 123.151 119.950 -0.224 0.000 2.547 110 F HA 0.796 5.323 4.527 0.000 0.000 0.316 110 F C -2.132 173.300 175.800 -0.613 0.000 1.121 110 F CA -0.864 56.990 58.000 -0.242 0.000 0.911 110 F CB 0.922 39.750 39.000 -0.287 0.000 1.179 110 F HN 0.527 nan 8.300 nan 0.000 0.443 111 F N 6.593 126.088 119.950 -0.759 0.000 2.585 111 F HA 0.334 4.861 4.527 0.000 0.000 0.319 111 F C -1.620 173.876 175.800 -0.507 0.000 1.165 111 F CA -0.926 56.795 58.000 -0.464 0.000 0.949 111 F CB 1.498 40.322 39.000 -0.292 0.000 1.218 111 F HN 0.406 nan 8.300 nan 0.000 0.453 112 Y N 3.301 123.487 120.300 -0.190 0.000 2.350 112 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 112 Y C -0.537 175.352 175.900 -0.017 0.000 0.961 112 Y CA -0.792 57.265 58.100 -0.071 0.000 1.100 112 Y CB 1.583 40.087 38.460 0.073 0.000 1.179 112 Y HN 0.629 nan 8.280 nan 0.000 0.454 113 S N 6.138 121.342 115.700 -0.826 0.000 2.596 113 S HA 0.949 5.419 4.470 0.000 0.000 0.270 113 S C -1.427 172.805 174.600 -0.612 0.000 1.155 113 S CA -1.141 56.626 58.200 -0.721 0.000 0.827 113 S CB 2.738 65.665 63.200 -0.455 0.000 1.130 113 S HN 1.042 nan 8.310 nan 0.000 0.467 114 R N 0.187 120.394 120.500 -0.488 0.000 2.833 114 R HA 0.438 4.778 4.340 0.000 0.000 0.259 114 R C -1.665 174.547 176.300 -0.146 0.000 1.047 114 R CA -0.988 54.974 56.100 -0.230 0.000 0.916 114 R CB 0.924 31.017 30.300 -0.345 0.000 1.259 114 R HN 0.778 nan 8.270 nan 0.000 0.482 115 K N 1.770 122.198 120.400 0.047 0.000 2.138 115 K HA 0.096 4.416 4.320 0.000 0.000 0.251 115 K C -0.343 176.148 176.600 -0.181 0.000 1.015 115 K CA -0.179 56.148 56.287 0.066 0.000 0.917 115 K CB 0.508 33.116 32.500 0.180 0.000 1.021 115 K HN 0.780 nan 8.250 nan 0.000 0.485 116 N N 0.979 119.587 118.700 -0.154 0.000 2.407 116 N HA -0.031 4.709 4.740 0.000 0.000 0.250 116 N C -0.856 174.611 175.510 -0.071 0.000 1.236 116 N CA -0.114 52.867 53.050 -0.115 0.000 0.879 116 N CB 0.235 38.687 38.487 -0.059 0.000 1.088 116 N HN 0.257 nan 8.380 nan 0.000 0.450 117 F N 1.106 121.084 119.950 0.046 0.000 2.429 117 F HA 0.133 4.660 4.527 0.000 0.000 0.348 117 F C 1.855 177.632 175.800 -0.039 0.000 1.109 117 F CA -0.868 57.115 58.000 -0.028 0.000 1.232 117 F CB 0.811 39.800 39.000 -0.019 0.000 1.157 117 F HN 0.501 nan 8.300 nan 0.000 0.564 118 M N 1.339 121.020 119.600 0.136 0.000 2.099 118 M HA -0.089 4.391 4.480 0.000 0.000 0.262 118 M C 0.602 176.903 176.300 0.002 0.000 1.067 118 M CA 1.662 56.983 55.300 0.035 0.000 1.124 118 M CB 0.042 32.624 32.600 -0.031 0.000 1.353 118 M HN 0.272 nan 8.290 nan 0.000 0.410 119 K N 0.274 120.621 120.400 -0.088 0.000 2.800 119 K HA 0.266 4.586 4.320 0.000 0.000 0.185 119 K C -2.110 174.476 176.600 -0.024 0.000 1.082 119 K CA -1.365 54.838 56.287 -0.139 0.000 0.978 119 K CB 0.505 32.619 32.500 -0.643 0.000 1.364 119 K HN 0.069 nan 8.250 nan 0.000 0.592 120 P HA -0.194 nan 4.420 nan 0.000 0.219 120 P C 1.178 178.555 177.300 0.128 0.000 1.146 120 P CA 1.226 64.438 63.100 0.186 0.000 0.808 120 P CB 0.289 32.157 31.700 0.280 0.000 0.779 121 S N -1.045 114.748 115.700 0.157 0.000 2.447 121 S HA -0.172 4.298 4.470 0.000 0.000 0.233 121 S C 1.676 176.311 174.600 0.059 0.000 1.006 121 S CA 0.880 59.144 58.200 0.106 0.000 0.957 121 S CB -1.504 61.747 63.200 0.084 0.000 0.773 121 S HN 0.222 nan 8.310 nan 0.000 0.507 122 H N 1.313 120.333 119.070 -0.084 0.000 2.547 122 H HA 0.301 4.858 4.556 0.000 0.000 0.272 122 H C 0.930 176.177 175.328 -0.135 0.000 0.989 122 H CA 0.624 56.603 56.048 -0.115 0.000 1.214 122 H CB -0.144 29.522 29.762 -0.159 0.000 1.389 122 H HN 0.406 nan 8.280 nan 0.000 0.577 123 Q N 0.213 119.994 119.800 -0.031 0.000 2.368 123 Q HA 0.326 4.666 4.340 0.000 0.000 0.237 123 Q C 0.942 176.946 176.000 0.007 0.000 0.987 123 Q CA 0.126 55.890 55.803 -0.066 0.000 0.896 123 Q CB 1.318 30.006 28.738 -0.083 0.000 1.241 123 Q HN 0.443 nan 8.270 nan 0.000 0.485 124 G N -0.172 108.647 108.800 0.032 0.000 2.702 124 G HA2 0.294 4.254 3.960 0.000 0.000 0.254 124 G HA3 0.294 4.254 3.960 0.000 0.000 0.254 124 G C -1.420 173.521 174.900 0.068 0.000 1.380 124 G CA -0.349 44.783 45.100 0.054 0.000 1.042 124 G HN 0.504 nan 8.290 nan 0.000 0.557 125 Y N 1.564 121.823 120.300 -0.068 0.000 2.308 125 Y HA 0.516 5.066 4.550 0.000 0.000 0.329 125 Y C -1.843 173.886 175.900 -0.285 0.000 1.111 125 Y CA -2.646 55.366 58.100 -0.146 0.000 1.179 125 Y CB 2.174 40.572 38.460 -0.103 0.000 1.201 125 Y HN 0.203 nan 8.280 nan 0.000 0.483 126 P HA 0.180 nan 4.420 nan 0.000 0.211 126 P C -0.872 175.846 177.300 -0.969 0.000 1.856 126 P CA 0.226 62.439 63.100 -1.479 0.000 0.962 126 P CB 0.001 30.578 31.700 -1.872 0.000 1.785 127 H N -0.106 118.805 119.070 -0.265 0.000 2.510 127 H HA 0.295 4.851 4.556 0.000 0.000 0.266 127 H C 1.161 176.513 175.328 0.040 0.000 1.146 127 H CA -0.218 55.794 56.048 -0.059 0.000 0.993 127 H CB 0.541 30.326 29.762 0.039 0.000 1.727 127 H HN 0.095 nan 8.280 nan 0.000 0.590 128 R N 1.209 121.740 120.500 0.052 0.000 2.189 128 R HA -0.025 4.315 4.340 0.000 0.000 0.218 128 R C -0.023 176.335 176.300 0.096 0.000 1.074 128 R CA 0.714 56.862 56.100 0.079 0.000 0.991 128 R CB 0.163 30.489 30.300 0.044 0.000 0.883 128 R HN 0.581 nan 8.270 nan 0.000 0.457 129 N N -4.424 114.311 118.700 0.057 0.000 3.545 129 N HA -0.026 4.714 4.740 0.000 0.000 0.227 129 N C -0.388 175.096 175.510 -0.044 0.000 1.380 129 N CA -0.723 52.341 53.050 0.023 0.000 0.892 129 N CB -0.138 38.356 38.487 0.012 0.000 1.441 129 N HN -0.224 nan 8.380 nan 0.000 0.497 130 F N 0.618 120.342 119.950 -0.377 0.000 2.216 130 F HA -0.021 4.506 4.527 0.000 0.000 0.300 130 F C 2.178 177.831 175.800 -0.244 0.000 1.085 130 F CA 1.590 59.310 58.000 -0.467 0.000 1.326 130 F CB -0.141 38.219 39.000 -1.067 0.000 1.027 130 F HN 0.539 nan 8.300 nan 0.000 0.497 131 Q N 0.202 119.865 119.800 -0.228 0.000 2.170 131 Q HA -0.240 4.100 4.340 0.000 0.000 0.203 131 Q C 2.225 178.084 176.000 -0.236 0.000 0.976 131 Q CA 1.728 57.389 55.803 -0.237 0.000 0.858 131 Q CB -0.443 28.230 28.738 -0.108 0.000 0.907 131 Q HN 0.637 nan 8.270 nan 0.000 0.433 132 E N 0.902 120.982 120.200 -0.200 0.000 2.046 132 E HA -0.169 4.181 4.350 0.000 0.000 0.190 132 E C 1.547 177.973 176.600 -0.289 0.000 0.982 132 E CA 0.896 57.175 56.400 -0.202 0.000 0.800 132 E CB 0.149 29.738 29.700 -0.185 0.000 0.756 132 E HN 0.370 nan 8.360 nan 0.000 0.449 133 E N 0.301 120.298 120.200 -0.338 0.000 2.160 133 E HA -0.187 4.163 4.350 0.000 0.000 0.195 133 E C 2.126 178.482 176.600 -0.406 0.000 0.991 133 E CA 1.087 57.254 56.400 -0.389 0.000 0.810 133 E CB -0.076 29.484 29.700 -0.234 0.000 0.742 133 E HN 0.425 nan 8.360 nan 0.000 0.466 134 I N 1.084 121.371 120.570 -0.472 0.000 2.286 134 I HA -0.229 3.941 4.170 0.000 0.000 0.245 134 I C 2.123 178.140 176.117 -0.167 0.000 1.104 134 I CA 1.146 62.246 61.300 -0.334 0.000 1.397 134 I CB -0.204 37.569 38.000 -0.377 0.000 1.072 134 I HN 0.073 nan 8.210 nan 0.000 0.417 135 E N 0.401 120.507 120.200 -0.157 0.000 2.150 135 E HA -0.228 4.122 4.350 0.000 0.000 0.193 135 E C 2.018 178.563 176.600 -0.092 0.000 0.985 135 E CA 1.155 57.499 56.400 -0.094 0.000 0.814 135 E CB -0.132 29.528 29.700 -0.067 0.000 0.752 135 E HN 0.388 nan 8.360 nan 0.000 0.466 136 F N 1.307 121.095 119.950 -0.271 0.000 2.075 136 F HA -0.150 4.377 4.527 0.000 0.000 0.297 136 F C 1.939 177.584 175.800 -0.259 0.000 1.113 136 F CA 1.301 59.137 58.000 -0.274 0.000 1.218 136 F CB -0.085 38.668 39.000 -0.412 0.000 0.984 136 F HN -0.098 nan 8.300 nan 0.000 0.472 137 L N 0.132 121.230 121.223 -0.209 0.000 2.201 137 L HA -0.226 4.114 4.340 0.000 0.000 0.212 137 L C 1.988 178.765 176.870 -0.154 0.000 1.105 137 L CA 0.880 55.521 54.840 -0.332 0.000 0.775 137 L CB -0.753 40.718 42.059 -0.980 0.000 0.913 137 L HN 0.178 nan 8.230 nan 0.000 0.440 138 N N 0.137 118.786 118.700 -0.084 0.000 2.396 138 N HA -0.078 4.662 4.740 0.000 0.000 0.180 138 N C 1.773 177.231 175.510 -0.088 0.000 1.028 138 N CA 1.185 54.243 53.050 0.013 0.000 0.893 138 N CB 0.055 38.550 38.487 0.014 0.000 0.967 138 N HN 0.299 nan 8.380 nan 0.000 0.440 139 A N 0.232 122.933 122.820 -0.199 0.000 2.067 139 A HA 0.078 4.398 4.320 0.000 0.000 0.217 139 A C 2.104 179.512 177.584 -0.294 0.000 1.156 139 A CA 0.543 52.433 52.037 -0.245 0.000 0.683 139 A CB -0.109 18.695 19.000 -0.327 0.000 0.808 139 A HN 0.177 nan 8.150 nan 0.000 0.455 140 I N -2.535 117.821 120.570 -0.357 0.000 2.729 140 I HA 0.145 4.315 4.170 0.000 0.000 0.256 140 I C -0.050 175.693 176.117 -0.623 0.000 1.115 140 I CA 0.283 61.268 61.300 -0.525 0.000 1.446 140 I CB 0.062 37.667 38.000 -0.658 0.000 1.176 140 I HN 0.140 nan 8.210 nan 0.000 0.446 141 F N 1.812 121.652 119.950 -0.183 0.000 2.450 141 F HA 0.363 4.890 4.527 0.000 0.000 0.332 141 F C -1.687 174.072 175.800 -0.068 0.000 1.093 141 F CA -1.977 55.950 58.000 -0.122 0.000 1.003 141 F CB 0.830 39.743 39.000 -0.145 0.000 1.151 141 F HN -0.204 nan 8.300 nan 0.000 0.474 142 P HA 0.034 nan 4.420 nan 0.000 0.264 142 P C -0.301 177.018 177.300 0.032 0.000 1.259 142 P CA 0.481 63.612 63.100 0.050 0.000 0.841 142 P CB 0.400 32.117 31.700 0.027 0.000 1.232 143 N N 0.119 118.836 118.700 0.028 0.000 2.541 143 N HA 0.161 4.901 4.740 0.000 0.000 0.297 143 N C 0.363 175.776 175.510 -0.162 0.000 1.503 143 N CA -0.395 52.611 53.050 -0.073 0.000 0.919 143 N CB 0.007 38.418 38.487 -0.126 0.000 1.305 143 N HN -0.162 nan 8.380 nan 0.000 0.501 144 G N -0.253 108.463 108.800 -0.141 0.000 2.476 144 G HA2 0.586 4.546 3.960 0.000 0.000 0.269 144 G HA3 0.586 4.546 3.960 0.000 0.000 0.269 144 G C -0.848 173.720 174.900 -0.554 0.000 1.195 144 G CA -0.523 44.313 45.100 -0.441 0.000 0.843 144 G HN 0.460 nan 8.290 nan 0.000 0.545 145 A N 0.323 122.693 122.820 -0.750 0.000 2.411 145 A HA 0.762 5.082 4.320 0.000 0.000 0.285 145 A C 0.050 177.223 177.584 -0.684 0.000 1.129 145 A CA -0.046 51.643 52.037 -0.579 0.000 0.736 145 A CB 0.992 19.819 19.000 -0.288 0.000 1.186 145 A HN 1.694 nan 8.150 nan 0.000 0.445 146 A N 2.071 124.473 122.820 -0.697 0.000 2.306 146 A HA 0.848 5.168 4.320 0.000 0.000 0.314 146 A C -1.018 176.217 177.584 -0.581 0.000 1.164 146 A CA -0.193 51.641 52.037 -0.339 0.000 0.822 146 A CB 0.336 19.274 19.000 -0.103 0.000 1.130 146 A HN 0.831 nan 8.150 nan 0.000 0.496 147 Y N -0.513 119.808 120.300 0.035 0.000 2.562 147 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 147 Y C -0.161 175.639 175.900 -0.165 0.000 1.045 147 Y CA -0.809 57.236 58.100 -0.092 0.000 1.028 147 Y CB 2.108 40.442 38.460 -0.210 0.000 1.297 147 Y HN 0.784 nan 8.280 nan 0.000 0.463 148 C N 5.153 124.441 119.300 -0.021 0.000 2.346 148 C HA 0.699 5.159 4.460 0.000 0.000 0.326 148 C C -1.109 173.718 174.990 -0.272 0.000 1.224 148 C CA -0.801 58.078 59.018 -0.230 0.000 1.408 148 C CB -0.795 26.874 27.740 -0.119 0.000 2.089 148 C HN 0.717 nan 8.230 nan 0.000 0.456 149 M N 5.464 124.809 119.600 -0.425 0.000 2.209 149 M HA 0.537 5.017 4.480 0.000 0.000 0.355 149 M C 0.801 176.514 176.300 -0.979 0.000 1.171 149 M CA 0.713 55.717 55.300 -0.492 0.000 1.069 149 M CB 0.733 33.156 32.600 -0.294 0.000 1.622 149 M HN 1.210 nan 8.290 nan 0.000 0.459 150 G N 3.419 111.813 108.800 -0.676 0.000 2.760 150 G HA2 -0.181 3.779 3.960 0.000 0.000 0.246 150 G HA3 -0.181 3.779 3.960 0.000 0.000 0.246 150 G C -0.663 174.070 174.900 -0.277 0.000 1.359 150 G CA -0.937 43.862 45.100 -0.501 0.000 0.861 150 G HN 0.748 nan 8.290 nan 0.000 0.541 151 R N 0.034 120.459 120.500 -0.125 0.000 2.449 151 R HA 0.312 4.652 4.340 0.000 0.000 0.296 151 R C 1.434 177.659 176.300 -0.125 0.000 1.047 151 R CA 0.193 56.242 56.100 -0.086 0.000 1.018 151 R CB 0.189 30.474 30.300 -0.024 0.000 0.962 151 R HN 0.532 nan 8.270 nan 0.000 0.428 152 M N 2.295 121.836 119.600 -0.099 0.000 1.738 152 M HA -0.033 4.447 4.480 0.000 0.000 0.184 152 M C 1.252 177.535 176.300 -0.029 0.000 1.265 152 M CA 0.045 55.298 55.300 -0.078 0.000 0.834 152 M CB 0.098 32.687 32.600 -0.019 0.000 1.163 152 M HN 0.803 nan 8.290 nan 0.000 0.436 153 N N -0.345 118.362 118.700 0.011 0.000 2.654 153 N HA -0.229 4.511 4.740 0.000 0.000 0.248 153 N C -0.579 174.942 175.510 0.019 0.000 1.116 153 N CA 1.141 54.205 53.050 0.025 0.000 0.730 153 N CB -0.999 37.502 38.487 0.024 0.000 1.040 153 N HN 0.685 nan 8.380 nan 0.000 0.548 154 S N -1.087 114.617 115.700 0.006 0.000 2.806 154 S HA 0.216 4.686 4.470 0.000 0.000 0.294 154 S C -1.980 172.624 174.600 0.008 0.000 1.239 154 S CA -0.378 57.832 58.200 0.017 0.000 1.052 154 S CB -0.020 63.190 63.200 0.017 0.000 1.332 154 S HN 0.228 nan 8.310 nan 0.000 0.516 155 D N 1.487 121.912 120.400 0.041 0.000 2.342 155 D HA 0.439 5.079 4.640 0.000 0.000 0.260 155 D C 0.080 176.418 176.300 0.065 0.000 1.278 155 D CA 0.475 54.523 54.000 0.080 0.000 0.910 155 D CB -0.153 40.726 40.800 0.131 0.000 1.079 155 D HN 0.735 nan 8.370 nan 0.000 0.496 156 C N 1.463 120.710 119.300 -0.088 0.000 3.236 156 C HA 0.787 5.247 4.460 0.000 0.000 0.312 156 C C -1.515 173.250 174.990 -0.375 0.000 1.374 156 C CA -1.288 57.493 59.018 -0.395 0.000 1.455 156 C CB 0.573 27.975 27.740 -0.563 0.000 1.834 156 C HN 0.707 nan 8.230 nan 0.000 0.460 157 W N 1.642 122.438 121.300 -0.839 0.000 2.554 157 W HA 0.672 5.332 4.660 0.000 0.000 0.324 157 W C -1.571 174.517 176.519 -0.718 0.000 1.018 157 W CA -0.985 56.008 57.345 -0.586 0.000 1.243 157 W CB 0.785 30.098 29.460 -0.246 0.000 1.345 157 W HN 0.797 nan 8.180 nan 0.000 0.441 158 Y N 5.891 125.611 120.300 -0.967 0.000 2.307 158 Y HA 0.595 5.145 4.550 0.000 0.000 0.324 158 Y C -0.119 174.939 175.900 -1.403 0.000 1.238 158 Y CA -0.820 56.505 58.100 -1.291 0.000 1.280 158 Y CB 1.378 38.830 38.460 -1.680 0.000 1.248 158 Y HN 0.293 nan 8.280 nan 0.000 0.508 159 L N 3.578 124.329 121.223 -0.788 0.000 2.526 159 L HA 0.451 4.791 4.340 0.000 0.000 0.263 159 L C -2.251 174.741 176.870 0.203 0.000 0.943 159 L CA -0.883 53.659 54.840 -0.497 0.000 0.859 159 L CB 1.593 43.129 42.059 -0.871 0.000 1.313 159 L HN 0.632 nan 8.230 nan 0.000 0.406 160 Y N 3.518 123.936 120.300 0.196 0.000 2.361 160 Y HA 0.716 5.266 4.550 0.000 0.000 0.337 160 Y C -0.639 175.375 175.900 0.190 0.000 0.965 160 Y CA -0.153 58.112 58.100 0.275 0.000 1.091 160 Y CB 1.882 40.555 38.460 0.355 0.000 1.182 160 Y HN 0.786 nan 8.280 nan 0.000 0.450 161 T N 5.536 120.154 114.554 0.107 0.000 2.838 161 T HA 0.568 4.918 4.350 0.000 0.000 0.292 161 T C -1.651 173.014 174.700 -0.059 0.000 1.113 161 T CA -0.715 61.426 62.100 0.068 0.000 1.008 161 T CB 1.020 69.915 68.868 0.044 0.000 1.259 161 T HN 0.601 nan 8.240 nan 0.000 0.520 162 L N 2.685 123.847 121.223 -0.102 0.000 2.282 162 L HA 0.420 4.760 4.340 0.000 0.000 0.288 162 L C -0.385 176.271 176.870 -0.356 0.000 1.033 162 L CA -0.838 53.770 54.840 -0.387 0.000 0.807 162 L CB 1.421 43.055 42.059 -0.708 0.000 1.209 162 L HN 0.665 nan 8.230 nan 0.000 0.423 163 D N 3.626 123.847 120.400 -0.299 0.000 2.402 163 D HA 0.170 4.810 4.640 0.000 0.000 0.235 163 D C -1.049 175.091 176.300 -0.266 0.000 1.226 163 D CA -0.060 53.916 54.000 -0.039 0.000 0.918 163 D CB 0.135 41.017 40.800 0.136 0.000 1.043 163 D HN 0.030 nan 8.370 nan 0.000 0.506 164 F N 4.659 124.626 119.950 0.027 0.000 2.308 164 F HA 0.327 4.854 4.527 0.000 0.000 0.370 164 F C -1.176 174.569 175.800 -0.092 0.000 1.100 164 F CA -2.399 55.594 58.000 -0.013 0.000 1.108 164 F CB 1.630 40.636 39.000 0.010 0.000 1.293 164 F HN 0.250 nan 8.300 nan 0.000 0.478 165 P HA -0.186 nan 4.420 nan 0.000 0.218 165 P C -0.089 177.210 177.300 -0.001 0.000 1.152 165 P CA 1.529 64.636 63.100 0.011 0.000 0.857 165 P CB 0.339 32.062 31.700 0.037 0.000 0.787 173 P HA 0.129 nan 4.420 nan 0.000 0.252 173 P C -1.220 176.091 177.300 0.018 0.000 1.635 173 P CA 0.648 63.757 63.100 0.016 0.000 1.206 173 P CB -0.034 31.670 31.700 0.008 0.000 1.911 174 D N 1.942 122.355 120.400 0.023 0.000 2.185 174 D HA 0.384 5.024 4.640 0.000 0.000 0.247 174 D C -0.707 175.556 176.300 -0.062 0.000 1.027 174 D CA -0.452 53.570 54.000 0.038 0.000 0.861 174 D CB 0.948 41.830 40.800 0.137 0.000 1.202 174 D HN 0.068 nan 8.370 nan 0.000 0.453 175 Q N 1.448 121.225 119.800 -0.038 0.000 2.386 175 Q HA 0.430 4.770 4.340 0.000 0.000 0.274 175 Q C -1.675 174.295 176.000 -0.051 0.000 1.011 175 Q CA -0.784 54.946 55.803 -0.122 0.000 0.867 175 Q CB 1.106 29.785 28.738 -0.098 0.000 1.409 175 Q HN 0.369 nan 8.270 nan 0.000 0.395 176 T N 2.328 116.855 114.554 -0.046 0.000 2.886 176 T HA 0.625 4.975 4.350 0.000 0.000 0.292 176 T C -1.124 173.448 174.700 -0.213 0.000 1.012 176 T CA -0.575 61.466 62.100 -0.098 0.000 0.982 176 T CB 1.350 70.215 68.868 -0.005 0.000 1.018 176 T HN 0.561 nan 8.240 nan 0.000 0.451 177 L N 2.469 123.521 121.223 -0.285 0.000 2.362 177 L HA 0.739 5.079 4.340 0.000 0.000 0.271 177 L C -0.808 175.977 176.870 -0.142 0.000 1.002 177 L CA -0.212 54.441 54.840 -0.312 0.000 0.818 177 L CB 1.704 43.459 42.059 -0.507 0.000 1.298 177 L HN 0.640 nan 8.230 nan 0.000 0.420 178 E N 4.882 125.005 120.200 -0.128 0.000 2.314 178 E HA 0.562 4.912 4.350 0.000 0.000 0.272 178 E C -1.456 175.120 176.600 -0.040 0.000 0.884 178 E CA -0.526 55.842 56.400 -0.053 0.000 0.753 178 E CB 2.580 32.214 29.700 -0.110 0.000 1.213 178 E HN 0.526 nan 8.360 nan 0.000 0.432 179 I N 3.981 124.574 120.570 0.039 0.000 2.468 179 I HA 0.283 4.453 4.170 0.000 0.000 0.284 179 I C -0.957 175.136 176.117 -0.040 0.000 1.038 179 I CA -0.539 60.755 61.300 -0.011 0.000 1.083 179 I CB 1.080 39.018 38.000 -0.103 0.000 1.223 179 I HN 0.274 nan 8.210 nan 0.000 0.443 180 L N 6.903 128.124 121.223 -0.003 0.000 2.276 180 L HA 0.594 4.934 4.340 0.000 0.000 0.286 180 L C -0.408 176.455 176.870 -0.012 0.000 1.024 180 L CA -0.359 54.448 54.840 -0.054 0.000 0.826 180 L CB 1.105 43.257 42.059 0.154 0.000 1.211 180 L HN 0.529 nan 8.230 nan 0.000 0.422 181 M N 1.978 121.437 119.600 -0.235 0.000 2.472 181 M HA 0.578 5.059 4.480 0.000 0.000 0.331 181 M C -0.330 175.949 176.300 -0.035 0.000 1.170 181 M CA -0.156 55.093 55.300 -0.084 0.000 1.009 181 M CB 2.281 34.756 32.600 -0.207 0.000 1.672 181 M HN 0.468 nan 8.290 nan 0.000 0.453 182 S N 0.076 115.864 115.700 0.146 0.000 2.661 182 S HA 0.388 4.858 4.470 0.000 0.000 0.285 182 S C -0.847 173.858 174.600 0.176 0.000 1.138 182 S CA -0.947 57.379 58.200 0.211 0.000 0.855 182 S CB 1.649 65.011 63.200 0.271 0.000 1.136 182 S HN 0.797 nan 8.310 nan 0.000 0.484 183 E N 0.453 120.752 120.200 0.165 0.000 2.269 183 E HA -0.221 4.129 4.350 0.000 0.000 0.223 183 E C -0.863 175.816 176.600 0.132 0.000 1.244 183 E CA 0.077 56.560 56.400 0.137 0.000 0.713 183 E CB -1.607 28.176 29.700 0.139 0.000 1.178 183 E HN 0.259 nan 8.360 nan 0.000 0.370 184 L N 0.433 121.728 121.223 0.120 0.000 2.476 184 L HA 0.148 4.488 4.340 0.000 0.000 0.255 184 L C 1.139 178.081 176.870 0.119 0.000 1.218 184 L CA 0.082 54.996 54.840 0.124 0.000 0.819 184 L CB 0.261 42.389 42.059 0.115 0.000 1.119 184 L HN 0.072 nan 8.230 nan 0.000 0.485 185 D N 0.710 121.185 120.400 0.125 0.000 2.425 185 D HA 0.030 4.670 4.640 0.000 0.000 0.247 185 D C -1.807 174.557 176.300 0.106 0.000 1.147 185 D CA -1.274 52.786 54.000 0.101 0.000 0.879 185 D CB 1.572 42.426 40.800 0.091 0.000 1.179 185 D HN 0.215 nan 8.370 nan 0.000 0.456 186 P HA -0.083 nan 4.420 nan 0.000 0.217 186 P C 0.894 178.229 177.300 0.060 0.000 1.150 186 P CA 1.439 64.579 63.100 0.068 0.000 0.832 186 P CB 0.170 31.889 31.700 0.030 0.000 0.787 187 A N -0.721 122.123 122.820 0.040 0.000 1.972 187 A HA -0.136 4.184 4.320 0.000 0.000 0.219 187 A C 2.259 179.868 177.584 0.041 0.000 1.169 187 A CA 1.668 53.716 52.037 0.018 0.000 0.635 187 A CB -1.612 17.391 19.000 0.004 0.000 0.810 187 A HN 0.040 nan 8.150 nan 0.000 0.446 188 V N -0.386 119.584 119.914 0.092 0.000 2.346 188 V HA -0.187 3.933 4.120 0.000 0.000 0.244 188 V C 2.458 178.734 176.094 0.303 0.000 1.037 188 V CA 1.641 64.032 62.300 0.151 0.000 1.029 188 V CB -0.580 31.353 31.823 0.183 0.000 0.663 188 V HN 0.476 nan 8.190 nan 0.000 0.454 189 M N 0.058 119.852 119.600 0.323 0.000 2.549 189 M HA -0.094 4.386 4.480 0.000 0.000 0.260 189 M C 1.748 178.351 176.300 0.505 0.000 1.076 189 M CA 1.191 56.770 55.300 0.465 0.000 1.090 189 M CB -1.317 31.474 32.600 0.318 0.000 1.418 189 M HN 0.440 nan 8.290 nan 0.000 0.486 190 D N 0.117 120.665 120.400 0.247 0.000 2.234 190 D HA -0.121 4.519 4.640 0.000 0.000 0.205 190 D C 1.842 178.211 176.300 0.115 0.000 0.962 190 D CA 0.886 54.947 54.000 0.102 0.000 0.855 190 D CB 0.225 40.977 40.800 -0.080 0.000 0.951 190 D HN 0.418 nan 8.370 nan 0.000 0.500 191 Q N -0.934 118.833 119.800 -0.055 0.000 2.291 191 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 191 Q C 0.743 176.504 176.000 -0.398 0.000 0.976 191 Q CA 0.745 56.340 55.803 -0.347 0.000 0.875 191 Q CB -0.092 28.215 28.738 -0.718 0.000 0.927 191 Q HN 0.428 nan 8.270 nan 0.000 0.450 192 F N -0.822 119.237 119.950 0.181 0.000 2.663 192 F HA 0.154 4.681 4.527 0.000 0.000 0.299 192 F C -0.230 175.662 175.800 0.154 0.000 1.143 192 F CA -0.372 57.718 58.000 0.149 0.000 1.387 192 F CB 0.143 39.210 39.000 0.112 0.000 1.019 192 F HN -0.071 nan 8.300 nan 0.000 0.523 193 Y N 0.303 120.689 120.300 0.144 0.000 2.342 193 Y HA 0.378 4.928 4.550 0.001 0.000 0.334 193 Y C 0.444 176.395 175.900 0.084 0.000 1.067 193 Y CA -1.749 56.425 58.100 0.124 0.000 1.128 193 Y CB 1.032 39.541 38.460 0.082 0.000 1.200 193 Y HN -0.065 nan 8.280 nan 0.000 0.464 194 M N 4.195 123.918 119.600 0.204 0.000 2.269 194 M HA 0.114 4.594 4.480 0.000 0.000 0.350 194 M C -1.019 175.350 176.300 0.116 0.000 1.429 194 M CA 0.964 56.343 55.300 0.132 0.000 1.063 194 M CB -0.063 32.601 32.600 0.106 0.000 1.841 194 M HN 0.565 nan 8.290 nan 0.000 0.455 195 K N 3.317 123.762 120.400 0.075 0.000 2.427 195 K HA 0.303 4.623 4.320 0.000 0.000 0.252 195 K C -1.397 175.221 176.600 0.030 0.000 0.931 195 K CA -1.039 55.278 56.287 0.050 0.000 0.793 195 K CB 1.487 34.007 32.500 0.033 0.000 1.211 195 K HN 0.567 nan 8.250 nan 0.000 0.426 196 D N 1.362 121.777 120.400 0.025 0.000 2.531 196 D HA 0.001 4.641 4.640 0.000 0.000 0.239 196 D C 1.266 177.571 176.300 0.009 0.000 1.144 196 D CA 1.898 55.908 54.000 0.017 0.000 0.869 196 D CB 1.040 41.848 40.800 0.014 0.000 1.160 196 D HN 0.863 nan 8.370 nan 0.000 0.484 197 G N 1.602 110.406 108.800 0.008 0.000 2.417 197 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 197 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 197 G C 0.428 175.328 174.900 0.001 0.000 1.103 197 G CA 0.135 45.237 45.100 0.003 0.000 0.647 197 G HN 0.543 nan 8.290 nan 0.000 0.512 198 V N 3.202 123.116 119.914 0.001 0.000 2.488 198 V HA 0.555 4.675 4.120 0.000 0.000 0.277 198 V C 1.086 177.184 176.094 0.006 0.000 1.046 198 V CA 0.495 62.794 62.300 -0.002 0.000 0.986 198 V CB 0.907 32.725 31.823 -0.009 0.000 0.989 198 V HN 0.919 nan 8.190 nan 0.000 0.475 199 T N 2.190 116.747 114.554 0.006 0.000 2.948 199 T HA 0.650 5.000 4.350 0.000 0.000 0.285 199 T C 1.281 176.000 174.700 0.033 0.000 1.019 199 T CA -0.047 62.061 62.100 0.012 0.000 1.013 199 T CB 1.866 70.737 68.868 0.005 0.000 1.117 199 T HN 0.672 nan 8.240 nan 0.000 0.533 200 A N 1.135 123.978 122.820 0.038 0.000 1.908 200 A HA -0.067 4.253 4.320 0.000 0.000 0.218 200 A C 2.294 179.949 177.584 0.120 0.000 1.181 200 A CA 1.300 53.395 52.037 0.096 0.000 0.627 200 A CB -0.835 18.171 19.000 0.010 0.000 0.818 200 A HN 0.759 nan 8.150 nan 0.000 0.445 201 K N 0.246 120.681 120.400 0.058 0.000 2.147 201 K HA -0.112 4.208 4.320 0.000 0.000 0.205 201 K C 1.458 178.087 176.600 0.049 0.000 1.049 201 K CA 1.334 57.655 56.287 0.055 0.000 0.936 201 K CB -0.535 31.981 32.500 0.026 0.000 0.722 201 K HN 0.569 nan 8.250 nan 0.000 0.446 202 D N 0.494 120.911 120.400 0.029 0.000 2.117 202 D HA -0.107 4.533 4.640 0.000 0.000 0.198 202 D C 2.031 178.324 176.300 -0.012 0.000 0.982 202 D CA 0.863 54.866 54.000 0.005 0.000 0.828 202 D CB -0.018 40.778 40.800 -0.007 0.000 0.967 202 D HN -0.092 nan 8.370 nan 0.000 0.464 203 V N 1.407 121.316 119.914 -0.009 0.000 2.343 203 V HA -0.217 3.904 4.120 0.000 0.000 0.247 203 V C 2.565 178.617 176.094 -0.070 0.000 1.051 203 V CA 1.826 64.074 62.300 -0.087 0.000 1.036 203 V CB -0.849 30.922 31.823 -0.085 0.000 0.654 203 V HN 0.205 nan 8.190 nan 0.000 0.451 204 T N -0.380 114.218 114.554 0.073 0.000 2.759 204 T HA -0.249 4.101 4.350 0.000 0.000 0.269 204 T C 2.022 176.760 174.700 0.065 0.000 1.042 204 T CA 1.919 64.095 62.100 0.128 0.000 1.140 204 T CB -0.226 68.779 68.868 0.229 0.000 0.864 204 T HN 0.438 nan 8.240 nan 0.000 0.455 205 R N 0.816 121.338 120.500 0.037 0.000 2.057 205 R HA -0.060 4.280 4.340 0.000 0.000 0.229 205 R C 2.287 178.573 176.300 -0.024 0.000 1.136 205 R CA 1.162 57.273 56.100 0.017 0.000 0.952 205 R CB -0.025 30.283 30.300 0.014 0.000 0.848 205 R HN 0.249 nan 8.270 nan 0.000 0.430 206 E N 0.699 120.867 120.200 -0.053 0.000 2.150 206 E HA -0.126 4.224 4.350 0.000 0.000 0.193 206 E C 1.906 178.435 176.600 -0.119 0.000 0.985 206 E CA 1.577 57.927 56.400 -0.083 0.000 0.814 206 E CB -0.110 29.531 29.700 -0.098 0.000 0.752 206 E HN 0.468 nan 8.360 nan 0.000 0.466 207 S N -0.861 114.747 115.700 -0.152 0.000 2.481 207 S HA 0.097 4.567 4.470 0.000 0.000 0.231 207 S C 1.715 176.221 174.600 -0.156 0.000 0.996 207 S CA 0.969 59.055 58.200 -0.189 0.000 0.942 207 S CB 0.230 63.286 63.200 -0.239 0.000 0.768 207 S HN 0.349 nan 8.310 nan 0.000 0.520 208 G N 1.089 109.829 108.800 -0.100 0.000 2.213 208 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 208 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 208 G C 0.700 175.574 174.900 -0.044 0.000 0.992 208 G CA 0.128 45.173 45.100 -0.092 0.000 0.632 208 G HN 0.495 nan 8.290 nan 0.000 0.511 209 I N 0.614 121.183 120.570 -0.002 0.000 2.151 209 I HA -0.224 3.946 4.170 0.000 0.000 0.243 209 I C 2.777 179.077 176.117 0.305 0.000 1.080 209 I CA 2.045 63.447 61.300 0.169 0.000 1.339 209 I CB -0.353 37.791 38.000 0.239 0.000 1.039 209 I HN 0.311 nan 8.210 nan 0.000 0.409 210 R N 0.921 121.562 120.500 0.234 0.000 2.133 210 R HA -0.229 4.111 4.340 0.000 0.000 0.247 210 R C 1.148 177.589 176.300 0.234 0.000 1.151 210 R CA 2.109 58.367 56.100 0.265 0.000 0.971 210 R CB -0.207 30.185 30.300 0.152 0.000 0.866 210 R HN 0.412 nan 8.270 nan 0.000 0.447 211 D N 0.109 120.576 120.400 0.112 0.000 2.339 211 D HA 0.003 4.643 4.640 0.000 0.000 0.217 211 D C 1.725 177.998 176.300 -0.044 0.000 1.050 211 D CA 0.066 54.087 54.000 0.035 0.000 0.856 211 D CB 0.211 41.010 40.800 -0.002 0.000 0.922 211 D HN 0.294 nan 8.370 nan 0.000 0.518 212 L N 0.082 121.273 121.223 -0.055 0.000 2.043 212 L HA -0.081 4.259 4.340 0.000 0.000 0.212 212 L C 1.021 177.687 176.870 -0.341 0.000 1.075 212 L CA 1.198 55.923 54.840 -0.191 0.000 0.752 212 L CB -0.028 41.949 42.059 -0.137 0.000 0.891 212 L HN -0.032 nan 8.230 nan 0.000 0.432 213 I N -0.277 119.976 120.570 -0.527 0.000 2.563 213 I HA 0.253 4.423 4.170 0.000 0.000 0.276 213 I C -2.364 173.635 176.117 -0.197 0.000 1.074 213 I CA -1.826 59.150 61.300 -0.540 0.000 1.124 213 I CB 1.543 38.848 38.000 -1.158 0.000 1.225 213 I HN -0.196 nan 8.210 nan 0.000 0.482 214 P HA 0.100 nan 4.420 nan 0.000 0.267 214 P C 0.766 178.092 177.300 0.044 0.000 1.200 214 P CA 0.537 63.640 63.100 0.005 0.000 0.772 214 P CB 0.609 32.295 31.700 -0.023 0.000 0.855 215 G N 0.667 109.513 108.800 0.077 0.000 2.225 215 G HA2 -0.174 3.786 3.960 0.000 0.000 0.264 215 G HA3 -0.174 3.786 3.960 0.000 0.000 0.264 215 G C 0.036 175.016 174.900 0.134 0.000 1.060 215 G CA -0.143 45.008 45.100 0.084 0.000 0.833 215 G HN 0.542 nan 8.290 nan 0.000 0.498 216 S N -1.567 114.253 115.700 0.201 0.000 2.568 216 S HA 0.685 5.155 4.470 0.000 0.000 0.302 216 S C 0.248 174.958 174.600 0.184 0.000 1.082 216 S CA -0.685 57.676 58.200 0.268 0.000 1.009 216 S CB 2.544 66.076 63.200 0.553 0.000 1.069 216 S HN 0.629 nan 8.310 nan 0.000 0.500 217 V N 3.253 123.250 119.914 0.139 0.000 2.368 217 V HA 0.355 4.475 4.120 0.000 0.000 0.266 217 V C -0.353 175.751 176.094 0.017 0.000 1.045 217 V CA -0.149 62.193 62.300 0.070 0.000 0.899 217 V CB 0.033 31.889 31.823 0.056 0.000 1.006 217 V HN 0.661 nan 8.190 nan 0.000 0.470 218 I N 4.285 124.852 120.570 -0.005 0.000 2.377 218 I HA 0.423 4.593 4.170 0.000 0.000 0.293 218 I C -0.586 175.476 176.117 -0.091 0.000 0.987 218 I CA -0.362 60.888 61.300 -0.085 0.000 1.185 218 I CB 1.871 39.845 38.000 -0.043 0.000 1.341 218 I HN 0.497 nan 8.210 nan 0.000 0.455 219 D N 6.070 126.380 120.400 -0.150 0.000 2.454 219 D HA 0.630 5.270 4.640 0.000 0.000 0.247 219 D C -0.966 175.212 176.300 -0.204 0.000 1.129 219 D CA -0.145 53.767 54.000 -0.147 0.000 0.877 219 D CB 1.411 42.122 40.800 -0.148 0.000 1.082 219 D HN 0.621 nan 8.370 nan 0.000 0.537 220 A N 2.643 125.345 122.820 -0.197 0.000 2.380 220 A HA 0.840 5.160 4.320 0.000 0.000 0.315 220 A C -0.543 176.840 177.584 -0.336 0.000 1.101 220 A CA -0.602 51.236 52.037 -0.331 0.000 0.771 220 A CB 1.784 20.627 19.000 -0.263 0.000 1.287 220 A HN 0.392 nan 8.150 nan 0.000 0.436 221 T N 2.889 117.133 114.554 -0.516 0.000 2.928 221 T HA 0.444 4.794 4.350 0.000 0.000 0.296 221 T C -0.530 173.769 174.700 -0.669 0.000 1.000 221 T CA -0.486 61.297 62.100 -0.529 0.000 0.989 221 T CB 1.011 69.523 68.868 -0.593 0.000 1.005 221 T HN 0.572 nan 8.240 nan 0.000 0.442 222 M N 3.172 122.525 119.600 -0.413 0.000 2.277 222 M HA 0.503 4.983 4.480 0.000 0.000 0.350 222 M C -0.773 175.267 176.300 -0.434 0.000 1.180 222 M CA -0.393 54.783 55.300 -0.207 0.000 1.103 222 M CB 0.379 32.986 32.600 0.012 0.000 1.577 222 M HN 0.538 nan 8.290 nan 0.000 0.459 223 F N 0.997 120.997 119.950 0.084 0.000 2.470 223 F HA 0.354 4.881 4.527 -0.000 0.000 0.329 223 F C 0.858 176.683 175.800 0.042 0.000 1.072 223 F CA -0.653 57.376 58.000 0.048 0.000 0.989 223 F CB 1.086 40.110 39.000 0.041 0.000 1.193 223 F HN 0.535 nan 8.300 nan 0.000 0.481 224 N N 3.052 121.899 118.700 0.245 0.000 2.419 224 N HA 0.241 4.982 4.740 0.000 0.000 0.264 224 N C -1.597 173.991 175.510 0.129 0.000 1.031 224 N CA -1.388 51.751 53.050 0.148 0.000 0.951 224 N CB 1.078 39.635 38.487 0.116 0.000 1.101 224 N HN 0.422 nan 8.380 nan 0.000 0.488 225 P HA 0.141 nan 4.420 nan 0.000 0.239 225 P C -0.089 177.247 177.300 0.060 0.000 1.188 225 P CA 0.095 63.255 63.100 0.101 0.000 0.794 225 P CB 0.111 31.881 31.700 0.117 0.000 0.937 226 C N -2.719 116.577 119.300 -0.007 0.000 3.285 226 C HA 0.937 5.397 4.460 0.000 0.000 0.320 226 C C 0.007 175.044 174.990 0.077 0.000 1.411 226 C CA -0.224 58.707 59.018 -0.145 0.000 1.429 226 C CB 1.251 28.537 27.740 -0.757 0.000 1.812 226 C HN 0.528 nan 8.230 nan 0.000 0.454 227 G N -0.264 108.620 108.800 0.140 0.000 2.742 227 G HA2 0.421 4.381 3.960 0.000 0.000 0.686 227 G HA3 0.421 4.381 3.960 0.000 0.000 0.686 227 G C -1.597 173.643 174.900 0.566 0.000 1.220 227 G CA -0.096 45.202 45.100 0.330 0.000 0.783 227 G HN 2.329 nan 8.290 nan 0.000 0.646 228 Y N 0.699 121.220 120.300 0.369 0.000 2.571 228 Y HA 0.776 5.326 4.550 0.000 0.000 0.341 228 Y C -0.377 175.691 175.900 0.280 0.000 1.076 228 Y CA -0.350 57.916 58.100 0.277 0.000 1.029 228 Y CB 2.223 40.852 38.460 0.281 0.000 1.308 228 Y HN 1.072 nan 8.280 nan 0.000 0.461 229 S N 4.549 120.043 115.700 -0.344 0.000 2.556 229 S HA 0.825 5.295 4.470 0.000 0.000 0.271 229 S C -1.556 172.652 174.600 -0.654 0.000 1.135 229 S CA -0.656 57.403 58.200 -0.235 0.000 0.858 229 S CB 1.798 65.185 63.200 0.312 0.000 1.114 229 S HN 0.805 nan 8.310 nan 0.000 0.468 230 M N 1.225 120.512 119.600 -0.521 0.000 2.562 230 M HA 0.671 5.152 4.480 0.000 0.000 0.281 230 M C -2.179 173.904 176.300 -0.362 0.000 1.195 230 M CA -0.533 54.511 55.300 -0.426 0.000 0.888 230 M CB 1.219 33.614 32.600 -0.342 0.000 1.731 230 M HN 0.308 nan 8.290 nan 0.000 0.493 231 N N 0.227 118.726 118.700 -0.335 0.000 2.240 231 N HA 0.882 5.622 4.740 0.000 0.000 0.302 231 N C -1.316 173.918 175.510 -0.460 0.000 1.106 231 N CA -0.272 52.617 53.050 -0.268 0.000 0.778 231 N CB 2.483 40.825 38.487 -0.243 0.000 1.431 231 N HN 1.078 nan 8.380 nan 0.000 0.479 232 G N 0.346 108.761 108.800 -0.641 0.000 2.638 232 G HA2 0.765 4.725 3.960 0.000 0.000 0.302 232 G HA3 0.765 4.725 3.960 0.000 0.000 0.302 232 G C -0.971 173.874 174.900 -0.091 0.000 1.365 232 G CA -0.435 44.198 45.100 -0.779 0.000 0.987 232 G HN 0.343 nan 8.290 nan 0.000 0.495 233 M N 0.970 120.673 119.600 0.171 0.000 2.484 233 M HA 0.474 4.954 4.480 0.000 0.000 0.289 233 M C -0.819 175.636 176.300 0.258 0.000 1.206 233 M CA -0.827 54.640 55.300 0.278 0.000 0.892 233 M CB 3.306 36.040 32.600 0.224 0.000 1.712 233 M HN 0.237 nan 8.290 nan 0.000 0.462 234 K N 0.173 120.711 120.400 0.230 0.000 2.318 234 K HA 0.419 4.740 4.320 0.000 0.000 0.249 234 K C 0.686 177.363 176.600 0.128 0.000 0.942 234 K CA -0.407 55.978 56.287 0.164 0.000 0.808 234 K CB 2.126 34.708 32.500 0.136 0.000 1.189 234 K HN 0.869 nan 8.250 nan 0.000 0.428 235 S N 0.152 115.911 115.700 0.098 0.000 2.440 235 S HA -0.191 4.279 4.470 0.000 0.000 0.240 235 S C 1.039 175.686 174.600 0.078 0.000 1.014 235 S CA 1.805 60.054 58.200 0.082 0.000 0.980 235 S CB -0.373 62.865 63.200 0.064 0.000 0.775 235 S HN 0.758 nan 8.310 nan 0.000 0.499 236 D N 0.293 120.739 120.400 0.075 0.000 2.319 236 D HA 0.267 4.907 4.640 0.000 0.000 0.230 236 D C 1.354 177.702 176.300 0.080 0.000 1.094 236 D CA 0.515 54.554 54.000 0.066 0.000 0.856 236 D CB -0.551 40.277 40.800 0.047 0.000 0.915 236 D HN 0.577 nan 8.370 nan 0.000 0.517 237 G N -0.465 108.399 108.800 0.107 0.000 2.195 237 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 237 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 237 G C 0.487 175.480 174.900 0.155 0.000 0.984 237 G CA 0.212 45.390 45.100 0.131 0.000 0.633 237 G HN 0.457 nan 8.290 nan 0.000 0.525 238 T N 1.406 116.032 114.554 0.119 0.000 2.928 238 T HA 0.494 4.844 4.350 0.000 0.000 0.305 238 T C -0.127 174.683 174.700 0.184 0.000 1.035 238 T CA 1.149 63.296 62.100 0.079 0.000 1.145 238 T CB 0.512 69.409 68.868 0.048 0.000 0.963 238 T HN 0.996 nan 8.240 nan 0.000 0.545 239 Y N 1.156 121.508 120.300 0.086 0.000 2.581 239 Y HA 0.817 5.367 4.550 0.000 0.000 0.345 239 Y C -1.596 174.388 175.900 0.141 0.000 1.036 239 Y CA -1.937 56.209 58.100 0.077 0.000 1.042 239 Y CB 1.404 39.666 38.460 -0.330 0.000 1.289 239 Y HN 0.753 nan 8.280 nan 0.000 0.471 240 W N 0.961 122.224 121.300 -0.061 0.000 3.146 240 W HA 0.677 5.337 4.660 -0.000 0.000 0.319 240 W C -2.274 174.237 176.519 -0.014 0.000 1.258 240 W CA -0.960 56.244 57.345 -0.236 0.000 1.189 240 W CB 1.234 30.490 29.460 -0.339 0.000 1.412 240 W HN 0.968 nan 8.180 nan 0.000 0.567 241 T N 1.309 115.825 114.554 -0.063 0.000 2.942 241 T HA 0.684 5.034 4.350 0.000 0.000 0.327 241 T C -1.842 172.725 174.700 -0.223 0.000 1.360 241 T CA -0.407 61.621 62.100 -0.121 0.000 1.055 241 T CB 1.347 70.318 68.868 0.171 0.000 1.261 241 T HN 0.440 nan 8.240 nan 0.000 0.485 242 I N 4.473 124.851 120.570 -0.321 0.000 2.533 242 I HA 0.468 4.638 4.170 0.000 0.000 0.290 242 I C -0.754 175.074 176.117 -0.481 0.000 1.056 242 I CA -0.916 60.265 61.300 -0.199 0.000 1.057 242 I CB 1.959 40.065 38.000 0.176 0.000 1.240 242 I HN 0.616 nan 8.210 nan 0.000 0.423 243 H N 6.976 126.068 119.070 0.036 0.000 2.658 243 H HA 0.560 5.116 4.556 0.000 0.000 0.337 243 H C -0.904 174.416 175.328 -0.013 0.000 1.009 243 H CA -0.468 55.612 56.048 0.054 0.000 1.231 243 H CB 2.462 32.257 29.762 0.055 0.000 1.508 243 H HN 0.381 nan 8.280 nan 0.000 0.517 244 I N 2.513 123.150 120.570 0.112 0.000 2.406 244 I HA 0.175 4.345 4.170 0.000 0.000 0.290 244 I C -0.011 176.147 176.117 0.068 0.000 0.999 244 I CA -0.431 60.846 61.300 -0.038 0.000 1.124 244 I CB 1.972 39.792 38.000 -0.301 0.000 1.289 244 I HN 0.393 nan 8.210 nan 0.000 0.441 245 T N 7.264 121.866 114.554 0.080 0.000 3.053 245 T HA 0.243 4.593 4.350 0.000 0.000 0.363 245 T C -1.724 173.024 174.700 0.081 0.000 1.239 245 T CA -1.094 61.094 62.100 0.146 0.000 1.071 245 T CB 1.130 70.170 68.868 0.287 0.000 1.089 245 T HN 0.470 nan 8.240 nan 0.000 0.527 246 P HA 0.022 nan 4.420 nan 0.000 0.229 246 P C 0.088 177.402 177.300 0.023 0.000 1.160 246 P CA 0.302 63.433 63.100 0.052 0.000 0.777 246 P CB 0.342 32.106 31.700 0.107 0.000 0.814 247 E N 1.468 121.563 120.200 -0.175 0.000 2.529 247 E HA -0.042 4.308 4.350 0.000 0.000 0.259 247 E C -1.542 174.860 176.600 -0.329 0.000 0.966 247 E CA -0.812 55.391 56.400 -0.328 0.000 0.937 247 E CB -0.346 28.823 29.700 -0.885 0.000 0.923 247 E HN 0.174 nan 8.360 nan 0.000 0.468 248 P HA -0.204 nan 4.420 nan 0.000 0.215 248 P C 0.484 177.717 177.300 -0.112 0.000 1.157 248 P CA 1.249 64.304 63.100 -0.075 0.000 0.874 248 P CB 0.257 31.943 31.700 -0.024 0.000 0.790 249 E N -1.057 119.028 120.200 -0.193 0.000 2.130 249 E HA -0.152 4.198 4.350 0.000 0.000 0.196 249 E C 0.762 177.403 176.600 0.068 0.000 0.998 249 E CA 1.235 57.604 56.400 -0.052 0.000 0.806 249 E CB -0.735 28.994 29.700 0.048 0.000 0.738 249 E HN 0.523 nan 8.360 nan 0.000 0.459 250 F N -1.710 118.282 119.950 0.070 0.000 2.538 250 F HA 0.401 4.928 4.527 0.000 0.000 0.390 250 F C -0.420 175.443 175.800 0.106 0.000 1.448 250 F CA -1.277 56.763 58.000 0.067 0.000 1.115 250 F CB -0.570 38.443 39.000 0.022 0.000 1.268 250 F HN -0.203 nan 8.300 nan 0.000 0.515 251 S N 0.745 116.487 115.700 0.071 0.000 2.575 251 S HA 0.228 4.698 4.470 0.000 0.000 0.295 251 S C -0.958 173.789 174.600 0.245 0.000 1.267 251 S CA 0.103 58.371 58.200 0.112 0.000 1.074 251 S CB 0.451 63.696 63.200 0.075 0.000 0.829 251 S HN 0.539 nan 8.310 nan 0.000 0.497 252 Y N 2.271 122.612 120.300 0.068 0.000 2.433 252 Y HA 0.557 5.107 4.550 -0.000 0.000 0.337 252 Y C -1.426 174.449 175.900 -0.042 0.000 1.026 252 Y CA -1.066 57.061 58.100 0.045 0.000 1.037 252 Y CB 1.733 40.250 38.460 0.095 0.000 1.245 252 Y HN 0.661 nan 8.280 nan 0.000 0.443 253 V N 5.277 124.772 119.914 -0.699 0.000 2.525 253 V HA 0.529 4.649 4.120 0.000 0.000 0.299 253 V C -0.817 174.815 176.094 -0.770 0.000 1.034 253 V CA -0.666 61.217 62.300 -0.695 0.000 0.863 253 V CB 1.745 33.050 31.823 -0.862 0.000 0.999 253 V HN 0.810 nan 8.190 nan 0.000 0.423 254 S N 4.539 119.952 115.700 -0.478 0.000 2.501 254 S HA 0.861 5.331 4.470 0.000 0.000 0.301 254 S C -1.105 173.458 174.600 -0.062 0.000 1.096 254 S CA -0.567 57.492 58.200 -0.236 0.000 1.063 254 S CB 1.918 65.116 63.200 -0.003 0.000 1.042 254 S HN 0.668 nan 8.310 nan 0.000 0.494 255 F N 1.272 121.143 119.950 -0.131 0.000 2.561 255 F HA 0.671 5.198 4.527 -0.000 0.000 0.313 255 F C -0.624 175.178 175.800 0.005 0.000 1.126 255 F CA -0.399 57.585 58.000 -0.027 0.000 0.918 255 F CB 1.664 40.640 39.000 -0.039 0.000 1.199 255 F HN 0.901 nan 8.300 nan 0.000 0.444 256 E N 3.969 123.869 120.200 -0.501 0.000 2.331 256 E HA 0.551 4.901 4.350 0.000 0.000 0.275 256 E C -1.815 174.537 176.600 -0.413 0.000 0.895 256 E CA -0.542 55.703 56.400 -0.258 0.000 0.753 256 E CB 2.438 32.111 29.700 -0.045 0.000 1.216 256 E HN 0.741 nan 8.360 nan 0.000 0.434 257 T N 1.276 115.634 114.554 -0.327 0.000 2.830 257 T HA 0.220 4.570 4.350 0.000 0.000 0.322 257 T C -1.142 173.241 174.700 -0.529 0.000 1.501 257 T CA -0.574 61.221 62.100 -0.509 0.000 1.036 257 T CB 0.851 69.562 68.868 -0.263 0.000 1.379 257 T HN 0.591 nan 8.240 nan 0.000 0.493 258 N N 2.881 121.125 118.700 -0.760 0.000 2.275 258 N HA 0.149 4.889 4.740 0.000 0.000 0.236 258 N C 0.114 175.506 175.510 -0.196 0.000 1.154 258 N CA -0.429 52.372 53.050 -0.414 0.000 0.866 258 N CB -0.166 38.088 38.487 -0.389 0.000 1.093 258 N HN 0.460 nan 8.380 nan 0.000 0.515 259 L N 1.444 122.576 121.223 -0.153 0.000 2.540 259 L HA 0.129 4.469 4.340 0.000 0.000 0.276 259 L C 0.331 177.248 176.870 0.078 0.000 1.212 259 L CA 0.225 55.041 54.840 -0.040 0.000 0.893 259 L CB 0.558 42.594 42.059 -0.039 0.000 1.138 259 L HN 0.124 nan 8.230 nan 0.000 0.491 260 S N 4.440 120.146 115.700 0.010 0.000 2.523 260 S HA 0.449 4.920 4.470 0.000 0.000 0.275 260 S C -0.538 173.977 174.600 -0.143 0.000 1.281 260 S CA -0.593 57.603 58.200 -0.006 0.000 1.050 260 S CB 0.127 63.310 63.200 -0.028 0.000 0.937 260 S HN 0.728 nan 8.310 nan 0.000 0.492 261 Q N 1.813 121.411 119.800 -0.337 0.000 2.416 261 Q HA 0.247 4.587 4.340 0.000 0.000 0.281 261 Q C 0.720 176.423 176.000 -0.495 0.000 1.067 261 Q CA -0.584 54.869 55.803 -0.583 0.000 0.809 261 Q CB 1.508 29.557 28.738 -1.149 0.000 1.418 261 Q HN 0.819 nan 8.270 nan 0.000 0.411 262 T N -2.737 111.612 114.554 -0.341 0.000 3.023 262 T HA 0.072 4.422 4.350 0.000 0.000 0.266 262 T C 0.780 175.342 174.700 -0.230 0.000 1.093 262 T CA 0.678 62.646 62.100 -0.220 0.000 1.129 262 T CB 0.223 69.000 68.868 -0.153 0.000 0.899 262 T HN 0.329 nan 8.240 nan 0.000 0.491 263 S N -0.987 114.502 115.700 -0.352 0.000 2.548 263 S HA 0.481 4.952 4.470 0.000 0.000 0.278 263 S C -1.205 173.160 174.600 -0.392 0.000 1.150 263 S CA -0.836 57.212 58.200 -0.254 0.000 0.907 263 S CB 0.775 63.898 63.200 -0.128 0.000 1.108 263 S HN 0.219 nan 8.310 nan 0.000 0.459 264 Y N 1.664 121.918 120.300 -0.078 0.000 2.457 264 Y HA 0.173 4.723 4.550 0.000 0.000 0.263 264 Y C 1.561 177.397 175.900 -0.107 0.000 1.164 264 Y CA -0.179 57.865 58.100 -0.094 0.000 1.274 264 Y CB 0.122 38.528 38.460 -0.089 0.000 1.097 264 Y HN 0.572 nan 8.280 nan 0.000 0.523 265 D N 0.445 120.856 120.400 0.018 0.000 2.190 265 D HA -0.233 4.407 4.640 0.000 0.000 0.200 265 D C 1.858 178.112 176.300 -0.076 0.000 0.992 265 D CA 1.565 55.548 54.000 -0.028 0.000 0.854 265 D CB -0.108 40.678 40.800 -0.024 0.000 0.936 265 D HN 0.371 nan 8.370 nan 0.000 0.462 266 D N -0.227 120.119 120.400 -0.090 0.000 2.103 266 D HA -0.107 4.533 4.640 0.000 0.000 0.199 266 D C 2.081 178.299 176.300 -0.137 0.000 0.978 266 D CA 0.349 54.282 54.000 -0.112 0.000 0.829 266 D CB 0.044 40.773 40.800 -0.118 0.000 0.981 266 D HN 0.111 nan 8.370 nan 0.000 0.464 267 L N 1.132 122.276 121.223 -0.131 0.000 2.141 267 L HA -0.039 4.301 4.340 0.000 0.000 0.209 267 L C 2.236 178.957 176.870 -0.248 0.000 1.094 267 L CA 1.083 55.819 54.840 -0.174 0.000 0.763 267 L CB -0.461 41.537 42.059 -0.101 0.000 0.908 267 L HN 0.059 nan 8.230 nan 0.000 0.437 268 I N -0.982 119.469 120.570 -0.198 0.000 2.315 268 I HA -0.265 3.905 4.170 0.000 0.000 0.248 268 I C 2.514 178.432 176.117 -0.332 0.000 1.117 268 I CA 0.989 62.120 61.300 -0.280 0.000 1.404 268 I CB -0.373 37.504 38.000 -0.206 0.000 1.071 268 I HN 0.235 nan 8.210 nan 0.000 0.419 269 R N 0.962 121.314 120.500 -0.246 0.000 2.075 269 R HA -0.120 4.220 4.340 0.000 0.000 0.232 269 R C 2.313 178.479 176.300 -0.224 0.000 1.126 269 R CA 1.143 57.111 56.100 -0.221 0.000 0.963 269 R CB -0.241 29.970 30.300 -0.148 0.000 0.858 269 R HN 0.297 nan 8.270 nan 0.000 0.435 270 K N 0.286 120.552 120.400 -0.223 0.000 2.020 270 K HA -0.154 4.166 4.320 0.000 0.000 0.212 270 K C 2.074 178.517 176.600 -0.261 0.000 1.050 270 K CA 1.747 57.901 56.287 -0.222 0.000 0.929 270 K CB -0.226 32.138 32.500 -0.227 0.000 0.714 270 K HN -0.015 nan 8.250 nan 0.000 0.443 271 V N 0.699 120.406 119.914 -0.344 0.000 2.343 271 V HA -0.211 3.909 4.120 0.000 0.000 0.247 271 V C 2.212 178.178 176.094 -0.213 0.000 1.051 271 V CA 1.485 63.587 62.300 -0.330 0.000 1.036 271 V CB -0.295 31.175 31.823 -0.588 0.000 0.654 271 V HN 0.115 nan 8.190 nan 0.000 0.451 272 V N -0.020 119.692 119.914 -0.337 0.000 2.358 272 V HA -0.229 3.892 4.120 0.000 0.000 0.246 272 V C 2.406 178.400 176.094 -0.166 0.000 1.047 272 V CA 1.921 64.010 62.300 -0.351 0.000 1.035 272 V CB -0.647 30.842 31.823 -0.558 0.000 0.658 272 V HN 0.626 nan 8.190 nan 0.000 0.452 273 E N -0.205 119.899 120.200 -0.160 0.000 2.150 273 E HA -0.151 4.199 4.350 0.000 0.000 0.193 273 E C 2.229 178.750 176.600 -0.133 0.000 0.985 273 E CA 1.224 57.559 56.400 -0.109 0.000 0.814 273 E CB -0.129 29.504 29.700 -0.111 0.000 0.752 273 E HN 0.468 nan 8.360 nan 0.000 0.466 274 V N 0.231 120.017 119.914 -0.213 0.000 2.323 274 V HA -0.188 3.932 4.120 0.000 0.000 0.244 274 V C 1.652 177.510 176.094 -0.393 0.000 1.041 274 V CA 1.642 63.727 62.300 -0.359 0.000 1.025 274 V CB -0.313 31.165 31.823 -0.574 0.000 0.656 274 V HN 0.204 nan 8.190 nan 0.000 0.451 275 F N -0.543 119.365 119.950 -0.070 0.000 2.714 275 F HA 0.271 4.798 4.527 -0.000 0.000 0.294 275 F C 1.070 176.858 175.800 -0.020 0.000 1.120 275 F CA -0.244 57.733 58.000 -0.039 0.000 1.398 275 F CB -0.112 38.829 39.000 -0.098 0.000 1.120 275 F HN -0.041 nan 8.300 nan 0.000 0.589 276 K N 1.112 121.581 120.400 0.114 0.000 4.405 276 K HA -0.175 4.145 4.320 0.000 0.000 0.287 276 K C -2.764 173.936 176.600 0.167 0.000 0.905 276 K CA -0.166 56.195 56.287 0.123 0.000 0.867 276 K CB -1.542 31.014 32.500 0.095 0.000 1.652 276 K HN 0.177 nan 8.250 nan 0.000 0.435 277 P HA 0.051 nan 4.420 nan 0.000 0.281 277 P C 0.778 178.290 177.300 0.353 0.000 1.249 277 P CA -0.090 63.133 63.100 0.205 0.000 0.810 277 P CB 1.453 33.218 31.700 0.108 0.000 1.008 278 G N 2.180 111.146 108.800 0.277 0.000 2.408 278 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 278 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 278 G C 0.425 175.551 174.900 0.378 0.000 1.156 278 G CA 0.525 45.784 45.100 0.265 0.000 0.793 278 G HN 0.702 nan 8.290 nan 0.000 0.535 279 K N -1.449 119.177 120.400 0.377 0.000 2.556 279 K HA 0.636 4.956 4.320 0.000 0.000 0.274 279 K C -1.462 175.358 176.600 0.367 0.000 0.966 279 K CA -1.152 55.349 56.287 0.355 0.000 0.865 279 K CB 1.984 34.608 32.500 0.207 0.000 1.444 279 K HN 0.334 nan 8.250 nan 0.000 0.433 280 F N -1.519 118.480 119.950 0.081 0.000 2.744 280 F HA 0.601 5.128 4.527 0.000 0.000 0.311 280 F C -1.713 174.093 175.800 0.009 0.000 1.144 280 F CA -1.027 56.974 58.000 0.002 0.000 0.938 280 F CB 0.817 39.743 39.000 -0.124 0.000 1.292 280 F HN 0.457 nan 8.300 nan 0.000 0.444 281 V N -0.338 119.599 119.914 0.038 0.000 3.046 281 V HA 1.017 5.137 4.120 0.000 0.000 0.316 281 V C -0.691 175.364 176.094 -0.065 0.000 1.104 281 V CA -0.149 62.034 62.300 -0.195 0.000 1.006 281 V CB 1.560 33.267 31.823 -0.195 0.000 1.058 281 V HN 1.465 nan 8.190 nan 0.000 0.440 282 T N -0.384 114.005 114.554 -0.276 0.000 2.909 282 T HA 0.822 5.172 4.350 0.000 0.000 0.299 282 T C -0.369 174.113 174.700 -0.364 0.000 1.073 282 T CA -0.013 61.975 62.100 -0.187 0.000 0.999 282 T CB 1.575 70.422 68.868 -0.035 0.000 1.098 282 T HN 1.669 nan 8.240 nan 0.000 0.477 283 T N 0.387 114.726 114.554 -0.358 0.000 2.886 283 T HA 0.713 5.063 4.350 0.000 0.000 0.292 283 T C -1.259 173.260 174.700 -0.301 0.000 1.012 283 T CA -0.901 60.913 62.100 -0.475 0.000 0.982 283 T CB 1.620 69.836 68.868 -1.086 0.000 1.018 283 T HN 0.814 nan 8.240 nan 0.000 0.451 284 L N 3.319 124.443 121.223 -0.165 0.000 2.439 284 L HA 0.814 5.154 4.340 0.000 0.000 0.270 284 L C -1.807 175.056 176.870 -0.012 0.000 0.972 284 L CA -1.002 53.757 54.840 -0.135 0.000 0.836 284 L CB 1.654 43.615 42.059 -0.163 0.000 1.255 284 L HN 0.834 nan 8.230 nan 0.000 0.404 285 F N 6.035 125.837 119.950 -0.247 0.000 2.469 285 F HA 0.870 5.397 4.527 0.000 0.000 0.332 285 F C -1.189 174.405 175.800 -0.342 0.000 1.103 285 F CA -0.613 57.109 58.000 -0.464 0.000 0.979 285 F CB 1.659 40.365 39.000 -0.489 0.000 1.137 285 F HN 0.255 nan 8.300 nan 0.000 0.463 286 V N 4.597 123.760 119.914 -1.252 0.000 2.932 286 V HA 0.347 4.467 4.120 0.000 0.000 0.307 286 V C -1.109 174.421 176.094 -0.940 0.000 1.147 286 V CA -1.023 60.738 62.300 -0.897 0.000 0.951 286 V CB 2.135 33.726 31.823 -0.386 0.000 1.031 286 V HN 0.747 nan 8.190 nan 0.000 0.426 287 N N 2.070 120.404 118.700 -0.610 0.000 2.430 287 N HA 0.379 5.119 4.740 0.000 0.000 0.292 287 N C -0.070 175.359 175.510 -0.136 0.000 1.051 287 N CA -0.366 52.517 53.050 -0.279 0.000 0.917 287 N CB 1.352 39.778 38.487 -0.102 0.000 1.164 287 N HN 0.758 nan 8.380 nan 0.000 0.484 301 K N 0.480 120.970 120.400 0.151 0.000 2.494 301 K HA 0.375 4.695 4.320 0.000 0.000 0.201 301 K C -0.260 176.446 176.600 0.177 0.000 1.338 301 K CA -0.260 56.133 56.287 0.177 0.000 0.935 301 K CB 0.843 33.405 32.500 0.103 0.000 1.514 301 K HN 0.522 nan 8.250 nan 0.000 0.490 302 I N 3.220 123.818 120.570 0.047 0.000 8.033 302 I HA -0.206 3.964 4.170 0.000 0.000 0.126 302 I C -0.205 176.017 176.117 0.175 0.000 1.834 302 I CA 0.291 61.583 61.300 -0.014 0.000 2.071 302 I CB -1.698 36.091 38.000 -0.352 0.000 3.728 302 I HN 0.476 nan 8.210 nan 0.000 0.180 303 E N 4.694 124.967 120.200 0.122 0.000 3.131 303 E HA 0.090 4.440 4.350 0.000 0.000 0.258 303 E C 1.465 178.153 176.600 0.147 0.000 0.901 303 E CA 1.356 57.823 56.400 0.112 0.000 0.964 303 E CB 0.076 29.811 29.700 0.057 0.000 0.903 303 E HN 1.015 nan 8.360 nan 0.000 0.537 304 G N 3.514 112.345 108.800 0.053 0.000 2.159 304 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 304 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 304 G C -0.209 174.527 174.900 -0.274 0.000 0.977 304 G CA 0.158 45.194 45.100 -0.106 0.000 0.652 304 G HN 0.457 nan 8.290 nan 0.000 0.531 305 F N 0.287 120.284 119.950 0.077 0.000 2.495 305 F HA 0.600 5.127 4.527 0.000 0.000 0.327 305 F C 0.464 176.379 175.800 0.192 0.000 1.103 305 F CA -0.939 57.146 58.000 0.142 0.000 0.949 305 F CB 1.934 41.023 39.000 0.148 0.000 1.142 305 F HN -0.054 nan 8.300 nan 0.000 0.457 306 K N 3.750 124.347 120.400 0.328 0.000 2.253 306 K HA 0.292 4.612 4.320 0.000 0.000 0.277 306 K C -0.100 176.569 176.600 0.115 0.000 1.053 306 K CA -0.678 55.719 56.287 0.183 0.000 0.892 306 K CB 0.732 33.281 32.500 0.081 0.000 1.102 306 K HN 0.672 nan 8.250 nan 0.000 0.469 307 R N 6.031 126.524 120.500 -0.012 0.000 2.345 307 R HA 0.050 4.390 4.340 0.000 0.000 0.331 307 R C 0.663 176.802 176.300 -0.269 0.000 1.067 307 R CA -0.019 55.845 56.100 -0.393 0.000 0.962 307 R CB 0.224 30.318 30.300 -0.343 0.000 0.987 307 R HN 0.779 nan 8.270 nan 0.000 0.451 308 L N 2.513 123.555 121.223 -0.301 0.000 2.068 308 L HA 0.085 4.425 4.340 0.000 0.000 0.204 308 L C 0.472 177.256 176.870 -0.144 0.000 1.076 308 L CA 1.094 55.836 54.840 -0.164 0.000 0.753 308 L CB -0.039 41.948 42.059 -0.119 0.000 0.910 308 L HN 0.620 nan 8.230 nan 0.000 0.439 309 D N -2.287 117.994 120.400 -0.198 0.000 2.570 309 D HA 0.366 5.006 4.640 0.000 0.000 0.244 309 D C -1.629 174.581 176.300 -0.151 0.000 1.178 309 D CA -0.254 53.691 54.000 -0.092 0.000 0.881 309 D CB 3.282 44.119 40.800 0.061 0.000 1.453 309 D HN -0.095 nan 8.370 nan 0.000 0.447 310 C N 1.329 120.606 119.300 -0.039 0.000 2.832 310 C HA 0.418 4.879 4.460 0.000 0.000 0.383 310 C C -1.681 173.347 174.990 0.064 0.000 1.046 310 C CA -0.223 58.773 59.018 -0.036 0.000 1.242 310 C CB 0.806 28.495 27.740 -0.084 0.000 1.693 310 C HN 0.633 nan 8.230 nan 0.000 0.497 311 Q N 3.296 123.178 119.800 0.137 0.000 2.263 311 Q HA 0.635 4.975 4.340 0.000 0.000 0.266 311 Q C -0.788 175.302 176.000 0.150 0.000 1.002 311 Q CA 0.000 55.886 55.803 0.138 0.000 0.790 311 Q CB 2.097 30.926 28.738 0.152 0.000 1.272 311 Q HN 0.916 nan 8.270 nan 0.000 0.435 312 S N 1.559 117.330 115.700 0.119 0.000 2.473 312 S HA 0.930 5.400 4.470 0.000 0.000 0.307 312 S C -0.826 173.858 174.600 0.139 0.000 1.094 312 S CA -0.592 57.689 58.200 0.135 0.000 1.070 312 S CB 1.892 65.150 63.200 0.095 0.000 1.019 312 S HN 0.599 nan 8.310 nan 0.000 0.480 313 A N 4.383 127.317 122.820 0.190 0.000 2.380 313 A HA 0.873 5.193 4.320 0.000 0.000 0.315 313 A C -0.451 177.264 177.584 0.218 0.000 1.101 313 A CA -0.917 51.223 52.037 0.172 0.000 0.771 313 A CB 1.542 20.608 19.000 0.111 0.000 1.287 313 A HN 0.847 nan 8.150 nan 0.000 0.436 314 M N 0.371 120.090 119.600 0.198 0.000 2.861 314 M HA 0.799 5.279 4.480 0.000 0.000 0.294 314 M C -1.117 175.401 176.300 0.363 0.000 1.185 314 M CA -0.332 55.109 55.300 0.236 0.000 0.809 314 M CB 1.960 34.658 32.600 0.164 0.000 1.722 314 M HN 0.935 nan 8.290 nan 0.000 0.496 315 F N -0.687 119.334 119.950 0.119 0.000 4.179 315 F HA 0.183 4.710 4.527 0.000 0.000 0.304 315 F C 0.538 176.370 175.800 0.055 0.000 0.873 315 F CA -0.432 57.637 58.000 0.115 0.000 0.773 315 F CB -0.330 38.780 39.000 0.184 0.000 1.876 315 F HN 0.642 nan 8.300 nan 0.000 0.435 316 N N 0.875 119.119 118.700 -0.761 0.000 2.019 316 N HA -0.197 4.543 4.740 0.000 0.000 0.198 316 N C 0.505 175.846 175.510 -0.282 0.000 1.065 316 N CA 2.785 55.477 53.050 -0.596 0.000 0.881 316 N CB -0.679 37.296 38.487 -0.853 0.000 1.079 316 N HN 0.688 nan 8.380 nan 0.000 0.460 317 D N -2.914 117.301 120.400 -0.309 0.000 2.516 317 D HA 0.057 4.697 4.640 0.000 0.000 0.241 317 D C -0.683 175.658 176.300 0.067 0.000 1.246 317 D CA -0.325 53.608 54.000 -0.112 0.000 0.808 317 D CB -0.391 40.343 40.800 -0.110 0.000 1.147 317 D HN 0.129 nan 8.370 nan 0.000 0.527 318 Y N 1.393 121.812 120.300 0.198 0.000 2.316 318 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 318 Y C 0.542 176.517 175.900 0.126 0.000 1.083 318 Y CA -1.353 56.921 58.100 0.289 0.000 1.206 318 Y CB 0.483 39.355 38.460 0.687 0.000 1.195 318 Y HN -0.105 nan 8.280 nan 0.000 0.497 319 N N 2.944 121.636 118.700 -0.014 0.000 2.314 319 N HA 0.487 5.227 4.740 0.000 0.000 0.304 319 N C -1.579 173.785 175.510 -0.243 0.000 1.073 319 N CA -0.407 52.616 53.050 -0.044 0.000 0.822 319 N CB 1.795 40.229 38.487 -0.089 0.000 1.280 319 N HN 0.351 nan 8.380 nan 0.000 0.489 320 F N 0.164 120.219 119.950 0.174 0.000 2.599 320 F HA 0.542 5.069 4.527 0.000 0.000 0.311 320 F C -0.292 175.567 175.800 0.099 0.000 1.076 320 F CA -0.698 57.405 58.000 0.172 0.000 0.937 320 F CB 1.915 41.059 39.000 0.242 0.000 1.282 320 F HN -0.014 nan 8.300 nan 0.000 0.460 321 V N 2.930 123.015 119.914 0.285 0.000 2.655 321 V HA 0.341 4.461 4.120 0.000 0.000 0.301 321 V C -1.540 174.620 176.094 0.109 0.000 1.082 321 V CA -0.889 61.505 62.300 0.156 0.000 0.899 321 V CB 2.039 33.898 31.823 0.060 0.000 1.014 321 V HN 0.570 nan 8.190 nan 0.000 0.429 322 F N 3.716 123.654 119.950 -0.020 0.000 2.449 322 F HA 0.804 5.331 4.527 0.000 0.000 0.342 322 F C 0.060 175.799 175.800 -0.101 0.000 1.127 322 F CA 0.183 58.130 58.000 -0.089 0.000 0.975 322 F CB 1.768 40.748 39.000 -0.035 0.000 1.146 322 F HN 0.508 nan 8.300 nan 0.000 0.444 323 T N 3.676 117.712 114.554 -0.864 0.000 2.887 323 T HA 0.472 4.822 4.350 0.000 0.000 0.288 323 T C -1.130 172.958 174.700 -1.021 0.000 1.021 323 T CA -0.870 60.784 62.100 -0.744 0.000 1.000 323 T CB 1.631 70.259 68.868 -0.400 0.000 1.034 323 T HN 0.513 nan 8.240 nan 0.000 0.467 324 S N 1.925 117.100 115.700 -0.875 0.000 2.707 324 S HA 0.720 5.190 4.470 0.000 0.000 0.312 324 S C -1.360 172.811 174.600 -0.715 0.000 1.116 324 S CA -0.695 57.116 58.200 -0.649 0.000 1.078 324 S CB -0.108 62.924 63.200 -0.281 0.000 0.997 324 S HN 0.451 nan 8.310 nan 0.000 0.477 325 F N 2.445 122.010 119.950 -0.641 0.000 2.541 325 F HA 0.887 5.414 4.527 0.000 0.000 0.331 325 F C 0.565 176.229 175.800 -0.227 0.000 1.057 325 F CA -0.625 57.060 58.000 -0.524 0.000 0.975 325 F CB 2.037 40.434 39.000 -1.005 0.000 1.246 325 F HN 0.708 nan 8.300 nan 0.000 0.484 326 A N 1.597 124.605 122.820 0.313 0.000 2.547 326 A HA 0.620 4.940 4.320 0.000 0.000 0.297 326 A C -1.141 176.637 177.584 0.324 0.000 1.056 326 A CA -1.021 51.201 52.037 0.307 0.000 0.688 326 A CB 1.439 20.519 19.000 0.133 0.000 1.282 326 A HN 0.600 nan 8.150 nan 0.000 0.400 327 K N 1.218 121.707 120.400 0.147 0.000 2.518 327 K HA 0.392 4.712 4.320 0.000 0.000 0.276 327 K C -0.115 176.389 176.600 -0.159 0.000 0.974 327 K CA 1.133 57.254 56.287 -0.277 0.000 0.986 327 K CB -0.102 32.294 32.500 -0.172 0.000 0.901 327 K HN 0.773 nan 8.250 nan 0.000 0.497 328 K N 0.000 120.257 120.400 -0.238 0.000 2.780 328 K HA 0.000 4.320 4.320 0.000 0.000 0.191 328 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 328 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543