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 3h0w_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXXDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNX XXXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAK 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 0.000 174.490 174.600 -0.183 0.000 1.055 69 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 69 S CB 0.000 63.214 63.200 0.023 0.000 0.593 70 M N 1.804 121.194 119.600 -0.349 0.000 2.271 70 M HA 0.670 5.172 4.480 0.036 0.000 0.285 70 M C -2.378 173.592 176.300 -0.550 0.000 1.059 70 M CA -0.383 54.693 55.300 -0.372 0.000 0.940 70 M CB 1.061 33.508 32.600 -0.256 0.000 1.636 70 M HN 0.640 nan 8.290 nan 0.000 0.460 71 F N 3.993 123.717 119.950 -0.377 0.000 2.507 71 F HA 0.675 5.223 4.527 0.035 0.000 0.325 71 F C -0.623 175.030 175.800 -0.245 0.000 1.116 71 F CA -0.729 57.092 58.000 -0.299 0.000 0.930 71 F CB 2.116 40.862 39.000 -0.423 0.000 1.146 71 F HN 0.194 nan 8.300 nan 0.000 0.447 72 V N 3.033 122.985 119.914 0.063 0.000 2.407 72 V HA 0.565 4.707 4.120 0.036 0.000 0.291 72 V C -0.331 175.843 176.094 0.132 0.000 1.018 72 V CA -0.595 61.786 62.300 0.134 0.000 0.842 72 V CB 1.330 33.248 31.823 0.160 0.000 0.996 72 V HN 0.861 nan 8.190 nan 0.000 0.426 73 S N 3.876 119.660 115.700 0.141 0.000 2.801 73 S HA 0.516 5.008 4.470 0.036 0.000 0.312 73 S C 1.058 175.750 174.600 0.153 0.000 1.112 73 S CA -0.486 57.790 58.200 0.126 0.000 0.943 73 S CB 1.762 65.023 63.200 0.101 0.000 1.269 73 S HN 0.565 nan 8.310 nan 0.000 0.558 74 K N 0.338 120.824 120.400 0.144 0.000 2.020 74 K HA -0.047 4.294 4.320 0.036 0.000 0.212 74 K C 1.635 178.387 176.600 0.253 0.000 1.050 74 K CA 1.493 57.892 56.287 0.187 0.000 0.929 74 K CB -0.139 32.456 32.500 0.158 0.000 0.714 74 K HN 0.619 nan 8.250 nan 0.000 0.443 75 R N -0.941 119.639 120.500 0.132 0.000 2.509 75 R HA 0.174 4.536 4.340 0.036 0.000 0.297 75 R C 0.101 176.380 176.300 -0.036 0.000 0.951 75 R CA -0.279 55.795 56.100 -0.043 0.000 1.103 75 R CB 0.943 31.154 30.300 -0.149 0.000 1.283 75 R HN -0.010 nan 8.270 nan 0.000 0.534 76 R N 0.868 121.409 120.500 0.069 0.000 2.514 76 R HA 0.315 4.676 4.340 0.036 0.000 0.301 76 R C -1.652 174.757 176.300 0.183 0.000 0.962 76 R CA -0.422 55.734 56.100 0.093 0.000 0.882 76 R CB 1.077 31.410 30.300 0.055 0.000 1.143 76 R HN -0.129 nan 8.270 nan 0.000 0.452 77 F N 5.568 125.534 119.950 0.028 0.000 2.529 77 F HA 0.551 5.100 4.527 0.036 0.000 0.320 77 F C -1.287 174.531 175.800 0.030 0.000 1.118 77 F CA -0.745 57.282 58.000 0.045 0.000 0.915 77 F CB 1.177 40.218 39.000 0.069 0.000 1.161 77 F HN 0.348 nan 8.300 nan 0.000 0.445 78 I N 7.283 127.494 120.570 -0.599 0.000 2.466 78 I HA 0.410 4.601 4.170 0.036 0.000 0.289 78 I C -1.703 174.030 176.117 -0.640 0.000 1.026 78 I CA -1.022 60.020 61.300 -0.430 0.000 1.078 78 I CB 2.032 39.871 38.000 -0.268 0.000 1.249 78 I HN 0.446 nan 8.210 nan 0.000 0.429 79 L N 7.494 128.485 121.223 -0.385 0.000 2.406 79 L HA 0.522 4.884 4.340 0.036 0.000 0.272 79 L C -1.040 175.797 176.870 -0.055 0.000 0.980 79 L CA -0.347 54.351 54.840 -0.236 0.000 0.831 79 L CB 1.508 43.539 42.059 -0.047 0.000 1.253 79 L HN 0.524 nan 8.230 nan 0.000 0.406 80 K N 3.308 123.678 120.400 -0.049 0.000 2.502 80 K HA 0.748 5.090 4.320 0.036 0.000 0.254 80 K C -1.133 175.420 176.600 -0.079 0.000 0.947 80 K CA -0.285 55.986 56.287 -0.027 0.000 0.834 80 K CB 1.298 33.805 32.500 0.010 0.000 1.112 80 K HN 0.795 nan 8.250 nan 0.000 0.427 81 T N -0.190 114.328 114.554 -0.060 0.000 2.906 81 T HA 0.693 5.064 4.350 0.036 0.000 0.295 81 T C 0.312 174.957 174.700 -0.091 0.000 1.075 81 T CA -0.799 61.244 62.100 -0.094 0.000 1.005 81 T CB 1.008 69.838 68.868 -0.063 0.000 1.136 81 T HN 0.797 nan 8.240 nan 0.000 0.498 82 C N -0.362 118.867 119.300 -0.119 0.000 3.455 82 C HA 1.050 5.531 4.460 0.036 0.000 0.357 82 C C 1.629 176.536 174.990 -0.137 0.000 3.109 82 C CA 0.129 59.084 59.018 -0.105 0.000 1.483 82 C CB 0.445 28.127 27.740 -0.097 0.000 3.542 82 C HN 1.942 nan 8.230 nan 0.000 0.511 83 G N 1.008 109.717 108.800 -0.152 0.000 2.583 83 G HA2 -0.178 3.803 3.960 0.036 0.000 0.292 83 G HA3 -0.178 3.803 3.960 0.036 0.000 0.292 83 G C 0.519 175.293 174.900 -0.210 0.000 1.203 83 G CA 1.849 46.846 45.100 -0.172 0.000 0.987 83 G HN 2.276 nan 8.290 nan 0.000 0.554 84 T N -1.104 113.346 114.554 -0.173 0.000 3.214 84 T HA 0.491 4.862 4.350 0.036 0.000 0.264 84 T C 1.043 175.660 174.700 -0.139 0.000 1.012 84 T CA 1.110 63.107 62.100 -0.173 0.000 0.901 84 T CB -0.523 68.268 68.868 -0.128 0.000 1.070 84 T HN 1.651 nan 8.240 nan 0.000 0.561 85 T N 1.268 115.739 114.554 -0.139 0.000 2.937 85 T HA 0.341 4.712 4.350 0.036 0.000 0.316 85 T C 0.332 174.956 174.700 -0.127 0.000 1.079 85 T CA -0.544 61.491 62.100 -0.107 0.000 1.131 85 T CB 0.329 69.139 68.868 -0.096 0.000 1.000 85 T HN 0.359 nan 8.240 nan 0.000 0.549 86 L N 3.687 124.882 121.223 -0.047 0.000 2.589 86 L HA 0.307 4.668 4.340 0.036 0.000 0.244 86 L C 1.718 178.627 176.870 0.066 0.000 1.159 86 L CA -0.474 54.390 54.840 0.040 0.000 1.074 86 L CB 0.011 42.096 42.059 0.042 0.000 1.391 86 L HN 0.744 nan 8.230 nan 0.000 0.423 87 L N 1.153 122.384 121.223 0.013 0.000 2.021 87 L HA -0.250 4.111 4.340 0.036 0.000 0.215 87 L C 2.224 179.179 176.870 0.142 0.000 1.074 87 L CA 1.856 56.751 54.840 0.092 0.000 0.760 87 L CB -0.008 42.109 42.059 0.097 0.000 0.889 87 L HN 0.547 nan 8.230 nan 0.000 0.433 88 L N -0.404 120.910 121.223 0.153 0.000 2.261 88 L HA -0.240 4.121 4.340 0.036 0.000 0.216 88 L C 2.355 179.200 176.870 -0.040 0.000 1.114 88 L CA 1.106 55.878 54.840 -0.112 0.000 0.777 88 L CB -0.513 41.136 42.059 -0.683 0.000 0.910 88 L HN 0.300 nan 8.230 nan 0.000 0.440 89 K N -0.160 120.217 120.400 -0.037 0.000 2.504 89 K HA -0.027 4.314 4.320 0.036 0.000 0.195 89 K C 1.887 178.547 176.600 0.100 0.000 1.036 89 K CA 0.753 57.076 56.287 0.061 0.000 0.984 89 K CB 0.060 32.581 32.500 0.033 0.000 0.788 89 K HN 0.282 nan 8.250 nan 0.000 0.488 90 A N 0.651 123.536 122.820 0.108 0.000 2.147 90 A HA -0.014 4.328 4.320 0.036 0.000 0.211 90 A C 1.832 179.484 177.584 0.114 0.000 1.160 90 A CA 0.195 52.298 52.037 0.111 0.000 0.781 90 A CB -0.084 19.003 19.000 0.145 0.000 0.842 90 A HN 0.166 nan 8.150 nan 0.000 0.475 91 L N 0.287 121.606 121.223 0.161 0.000 1.955 91 L HA -0.155 4.207 4.340 0.036 0.000 0.213 91 L C 2.399 179.326 176.870 0.096 0.000 1.072 91 L CA 2.286 57.234 54.840 0.181 0.000 0.755 91 L CB -0.820 41.395 42.059 0.261 0.000 0.888 91 L HN 0.170 nan 8.230 nan 0.000 0.432 92 V N 0.200 120.144 119.914 0.050 0.000 2.287 92 V HA -0.228 3.913 4.120 0.036 0.000 0.248 92 V C -0.009 176.090 176.094 0.008 0.000 1.053 92 V CA 2.381 64.675 62.300 -0.011 0.000 1.027 92 V CB -1.907 29.887 31.823 -0.048 0.000 0.646 92 V HN 0.377 nan 8.190 nan 0.000 0.447 93 P HA -0.133 nan 4.420 nan 0.000 0.217 93 P C 1.894 179.193 177.300 -0.002 0.000 1.150 93 P CA 1.049 64.159 63.100 0.016 0.000 0.832 93 P CB -0.061 31.654 31.700 0.025 0.000 0.787 94 L N -0.673 120.533 121.223 -0.027 0.000 2.017 94 L HA -0.156 4.206 4.340 0.036 0.000 0.208 94 L C 2.089 178.931 176.870 -0.046 0.000 1.073 94 L CA 1.870 56.639 54.840 -0.118 0.000 0.745 94 L CB -1.366 40.569 42.059 -0.207 0.000 0.894 94 L HN -0.128 nan 8.230 nan 0.000 0.432 95 L N -0.464 120.770 121.223 0.019 0.000 2.131 95 L HA -0.236 4.125 4.340 0.036 0.000 0.210 95 L C 2.665 179.570 176.870 0.058 0.000 1.092 95 L CA 1.705 56.583 54.840 0.062 0.000 0.759 95 L CB -0.740 41.363 42.059 0.073 0.000 0.903 95 L HN 0.367 nan 8.230 nan 0.000 0.435 96 K N 0.781 121.203 120.400 0.037 0.000 2.057 96 K HA -0.139 4.202 4.320 0.036 0.000 0.206 96 K C 2.171 178.816 176.600 0.074 0.000 1.050 96 K CA 1.094 57.406 56.287 0.041 0.000 0.935 96 K CB -0.014 32.502 32.500 0.027 0.000 0.715 96 K HN 0.217 nan 8.250 nan 0.000 0.439 97 L N 0.455 121.731 121.223 0.088 0.000 2.046 97 L HA -0.140 4.222 4.340 0.036 0.000 0.208 97 L C 2.608 179.588 176.870 0.183 0.000 1.077 97 L CA 1.190 56.135 54.840 0.174 0.000 0.747 97 L CB -0.532 41.573 42.059 0.076 0.000 0.896 97 L HN 0.271 nan 8.230 nan 0.000 0.432 98 A N -0.103 122.792 122.820 0.125 0.000 1.972 98 A HA -0.225 4.116 4.320 0.036 0.000 0.219 98 A C 2.461 180.142 177.584 0.160 0.000 1.169 98 A CA 1.643 53.798 52.037 0.195 0.000 0.635 98 A CB -0.506 18.642 19.000 0.247 0.000 0.810 98 A HN 0.350 nan 8.150 nan 0.000 0.446 99 R N -0.421 120.149 120.500 0.117 0.000 2.057 99 R HA -0.120 4.241 4.340 0.036 0.000 0.229 99 R C 1.456 177.758 176.300 0.004 0.000 1.136 99 R CA 1.673 57.812 56.100 0.065 0.000 0.952 99 R CB -0.346 29.986 30.300 0.053 0.000 0.848 99 R HN 0.401 nan 8.270 nan 0.000 0.430 100 D N -0.439 119.959 120.400 -0.002 0.000 2.097 100 D HA -0.171 4.491 4.640 0.036 0.000 0.195 100 D C 1.752 177.937 176.300 -0.191 0.000 0.989 100 D CA 1.554 55.486 54.000 -0.113 0.000 0.827 100 D CB -0.333 40.370 40.800 -0.162 0.000 0.966 100 D HN 0.327 nan 8.370 nan 0.000 0.456 101 Y N 0.404 120.673 120.300 -0.051 0.000 2.262 101 Y HA 0.065 4.637 4.550 0.036 0.000 0.295 101 Y C 2.573 178.397 175.900 -0.125 0.000 1.121 101 Y CA 0.845 58.905 58.100 -0.066 0.000 1.144 101 Y CB 0.102 38.538 38.460 -0.040 0.000 1.043 101 Y HN -0.142 nan 8.280 nan 0.000 0.528 102 S N -1.536 114.145 115.700 -0.031 0.000 2.503 102 S HA 0.203 4.694 4.470 0.036 0.000 0.217 102 S C 1.666 175.940 174.600 -0.544 0.000 0.999 102 S CA 0.652 58.640 58.200 -0.354 0.000 0.914 102 S CB 0.171 63.044 63.200 -0.545 0.000 0.782 102 S HN 0.661 nan 8.310 nan 0.000 0.520 103 G N 1.333 109.958 108.800 -0.291 0.000 2.143 103 G HA2 -0.259 3.722 3.960 0.036 0.000 0.249 103 G HA3 -0.259 3.722 3.960 0.036 0.000 0.249 103 G C -0.006 174.829 174.900 -0.108 0.000 0.981 103 G CA -0.394 44.589 45.100 -0.195 0.000 0.665 103 G HN 0.511 nan 8.290 nan 0.000 0.528 104 F N 1.441 121.414 119.950 0.038 0.000 2.445 104 F HA 0.403 4.952 4.527 0.036 0.000 0.359 104 F C 1.340 177.160 175.800 0.033 0.000 1.101 104 F CA -0.201 57.821 58.000 0.037 0.000 1.177 104 F CB 1.026 40.054 39.000 0.048 0.000 1.110 104 F HN 0.205 nan 8.300 nan 0.000 0.522 105 D N -0.564 119.969 120.400 0.222 0.000 2.441 105 D HA 0.070 4.731 4.640 0.036 0.000 0.210 105 D C 0.068 176.430 176.300 0.104 0.000 1.102 105 D CA 0.023 54.100 54.000 0.128 0.000 0.840 105 D CB 0.188 41.038 40.800 0.083 0.000 0.990 105 D HN 0.285 nan 8.370 nan 0.000 0.505 106 S N -0.595 115.163 115.700 0.095 0.000 2.595 106 S HA 0.664 5.155 4.470 0.036 0.000 0.281 106 S C -0.748 173.847 174.600 -0.008 0.000 1.117 106 S CA -1.037 57.184 58.200 0.033 0.000 0.873 106 S CB 1.493 64.678 63.200 -0.024 0.000 1.108 106 S HN 0.096 nan 8.310 nan 0.000 0.477 107 I N 1.973 122.522 120.570 -0.035 0.000 2.339 107 I HA 0.334 4.526 4.170 0.036 0.000 0.290 107 I C 1.404 177.370 176.117 -0.252 0.000 0.994 107 I CA -0.527 60.750 61.300 -0.038 0.000 1.191 107 I CB 1.806 39.887 38.000 0.135 0.000 1.343 107 I HN 0.910 nan 8.210 nan 0.000 0.458 108 Q N 4.644 124.339 119.800 -0.175 0.000 2.096 108 Q HA -0.027 4.335 4.340 0.036 0.000 0.197 108 Q C 0.129 176.090 176.000 -0.064 0.000 0.964 108 Q CA 0.897 56.584 55.803 -0.194 0.000 0.838 108 Q CB 0.475 29.157 28.738 -0.094 0.000 0.906 108 Q HN 0.801 nan 8.270 nan 0.000 0.444 109 S N -1.419 114.315 115.700 0.056 0.000 2.537 109 S HA 0.556 5.048 4.470 0.036 0.000 0.271 109 S C -1.347 173.245 174.600 -0.012 0.000 1.148 109 S CA -0.999 57.250 58.200 0.083 0.000 0.868 109 S CB 1.350 64.611 63.200 0.102 0.000 1.115 109 S HN 0.277 nan 8.310 nan 0.000 0.461 110 F N 1.821 121.490 119.950 -0.470 0.000 2.561 110 F HA 0.812 5.361 4.527 0.036 0.000 0.313 110 F C -2.294 173.085 175.800 -0.702 0.000 1.126 110 F CA -0.915 56.847 58.000 -0.395 0.000 0.918 110 F CB 1.339 40.165 39.000 -0.291 0.000 1.199 110 F HN 0.688 nan 8.300 nan 0.000 0.444 111 F N 6.398 126.010 119.950 -0.563 0.000 2.573 111 F HA 0.368 4.916 4.527 0.036 0.000 0.316 111 F C -1.614 173.924 175.800 -0.437 0.000 1.148 111 F CA -0.958 56.814 58.000 -0.381 0.000 0.940 111 F CB 1.673 40.445 39.000 -0.380 0.000 1.214 111 F HN 0.430 nan 8.300 nan 0.000 0.448 112 Y N 3.236 123.492 120.300 -0.074 0.000 2.338 112 Y HA 0.713 5.284 4.550 0.035 0.000 0.333 112 Y C -0.689 175.230 175.900 0.031 0.000 0.968 112 Y CA -0.834 57.260 58.100 -0.010 0.000 1.123 112 Y CB 1.593 40.144 38.460 0.152 0.000 1.165 112 Y HN 0.629 nan 8.280 nan 0.000 0.452 113 S N 6.038 121.251 115.700 -0.811 0.000 2.607 113 S HA 0.972 5.464 4.470 0.036 0.000 0.273 113 S C -1.340 172.834 174.600 -0.711 0.000 1.148 113 S CA -1.127 56.601 58.200 -0.787 0.000 0.833 113 S CB 2.826 65.683 63.200 -0.571 0.000 1.130 113 S HN 1.046 nan 8.310 nan 0.000 0.470 114 R N -0.039 120.052 120.500 -0.681 0.000 2.824 114 R HA 0.489 4.850 4.340 0.036 0.000 0.267 114 R C -1.672 174.459 176.300 -0.281 0.000 1.035 114 R CA -1.048 54.847 56.100 -0.340 0.000 0.887 114 R CB 0.930 31.017 30.300 -0.356 0.000 1.262 114 R HN 0.746 nan 8.270 nan 0.000 0.487 115 K N 1.279 121.670 120.400 -0.014 0.000 2.102 115 K HA 0.149 4.490 4.320 0.036 0.000 0.244 115 K C -0.413 176.060 176.600 -0.211 0.000 1.021 115 K CA -0.361 55.948 56.287 0.036 0.000 0.913 115 K CB 0.574 33.195 32.500 0.201 0.000 1.062 115 K HN 0.778 nan 8.250 nan 0.000 0.485 116 N N 0.402 118.995 118.700 -0.178 0.000 2.479 116 N HA 0.025 4.786 4.740 0.036 0.000 0.257 116 N C -0.797 174.643 175.510 -0.117 0.000 1.232 116 N CA -0.252 52.715 53.050 -0.139 0.000 0.920 116 N CB 0.319 38.778 38.487 -0.046 0.000 1.105 116 N HN 0.224 nan 8.380 nan 0.000 0.444 117 F N 0.508 120.488 119.950 0.051 0.000 2.403 117 F HA 0.186 4.734 4.527 0.036 0.000 0.320 117 F C 1.856 177.635 175.800 -0.035 0.000 1.176 117 F CA -0.855 57.130 58.000 -0.025 0.000 1.206 117 F CB 0.728 39.711 39.000 -0.028 0.000 1.235 117 F HN 0.448 nan 8.300 nan 0.000 0.565 118 M N 0.317 120.005 119.600 0.147 0.000 2.287 118 M HA 0.002 4.504 4.480 0.036 0.000 0.266 118 M C 0.101 176.390 176.300 -0.018 0.000 1.079 118 M CA 1.638 56.966 55.300 0.047 0.000 1.146 118 M CB 0.072 32.679 32.600 0.011 0.000 1.374 118 M HN 0.367 nan 8.290 nan 0.000 0.435 119 K N -0.326 120.017 120.400 -0.095 0.000 2.827 119 K HA 0.245 4.586 4.320 0.036 0.000 0.186 119 K C -2.252 174.243 176.600 -0.176 0.000 1.093 119 K CA -1.276 54.862 56.287 -0.249 0.000 0.993 119 K CB 1.338 33.444 32.500 -0.656 0.000 1.199 119 K HN -0.180 nan 8.250 nan 0.000 0.598 120 P HA -0.256 nan 4.420 nan 0.000 0.216 120 P C 1.328 178.661 177.300 0.055 0.000 1.150 120 P CA 1.395 64.571 63.100 0.126 0.000 0.843 120 P CB 0.234 32.049 31.700 0.192 0.000 0.787 121 S N -2.308 113.426 115.700 0.057 0.000 2.507 121 S HA -0.172 4.319 4.470 0.036 0.000 0.235 121 S C 1.565 176.279 174.600 0.191 0.000 0.988 121 S CA 0.959 59.228 58.200 0.115 0.000 0.944 121 S CB -1.288 61.989 63.200 0.128 0.000 0.762 121 S HN 0.226 nan 8.310 nan 0.000 0.526 122 H N 1.217 120.234 119.070 -0.088 0.000 2.535 122 H HA 0.340 4.915 4.556 0.032 0.000 0.273 122 H C 0.939 176.178 175.328 -0.149 0.000 0.983 122 H CA 0.318 56.293 56.048 -0.121 0.000 1.238 122 H CB -0.189 29.477 29.762 -0.159 0.000 1.412 122 H HN 0.451 nan 8.280 nan 0.000 0.562 123 Q N 0.241 120.006 119.800 -0.058 0.000 2.368 123 Q HA 0.377 4.739 4.340 0.036 0.000 0.237 123 Q C 0.765 176.753 176.000 -0.019 0.000 0.987 123 Q CA -0.046 55.687 55.803 -0.117 0.000 0.896 123 Q CB 1.209 29.826 28.738 -0.200 0.000 1.241 123 Q HN 0.391 nan 8.270 nan 0.000 0.485 124 G N -0.105 108.694 108.800 -0.002 0.000 2.489 124 G HA2 0.326 4.308 3.960 0.036 0.000 0.327 124 G HA3 0.326 4.308 3.960 0.036 0.000 0.327 124 G C -1.316 173.624 174.900 0.068 0.000 1.189 124 G CA -0.585 44.540 45.100 0.042 0.000 0.962 124 G HN 0.525 nan 8.290 nan 0.000 0.486 125 Y N 1.789 122.066 120.300 -0.038 0.000 2.702 125 Y HA 0.247 4.818 4.550 0.035 0.000 0.336 125 Y C -1.305 174.491 175.900 -0.174 0.000 1.235 125 Y CA -0.947 57.099 58.100 -0.091 0.000 1.492 125 Y CB 1.276 39.697 38.460 -0.066 0.000 1.308 125 Y HN 0.289 nan 8.280 nan 0.000 0.589 126 P HA 0.088 nan 4.420 nan 0.000 0.248 126 P C -0.591 176.190 177.300 -0.865 0.000 1.708 126 P CA 0.520 62.743 63.100 -1.462 0.000 1.062 126 P CB 0.102 30.666 31.700 -1.894 0.000 1.562 127 H N -0.154 118.752 119.070 -0.273 0.000 2.487 127 H HA 0.302 4.880 4.556 0.036 0.000 0.290 127 H C 1.369 176.739 175.328 0.070 0.000 1.081 127 H CA -0.163 55.855 56.048 -0.049 0.000 1.116 127 H CB 0.374 30.143 29.762 0.010 0.000 1.560 127 H HN 0.191 nan 8.280 nan 0.000 0.548 128 R N 1.074 121.629 120.500 0.092 0.000 2.189 128 R HA -0.039 4.322 4.340 0.036 0.000 0.218 128 R C -0.163 176.223 176.300 0.143 0.000 1.074 128 R CA 0.800 56.970 56.100 0.116 0.000 0.991 128 R CB 0.174 30.527 30.300 0.088 0.000 0.883 128 R HN 0.460 nan 8.270 nan 0.000 0.457 129 N N -3.413 115.357 118.700 0.115 0.000 3.265 129 N HA -0.053 4.708 4.740 0.036 0.000 0.235 129 N C -0.322 175.211 175.510 0.037 0.000 1.343 129 N CA -0.698 52.403 53.050 0.085 0.000 0.904 129 N CB -0.087 38.435 38.487 0.057 0.000 1.492 129 N HN -0.272 nan 8.380 nan 0.000 0.504 130 F N 0.671 120.446 119.950 -0.291 0.000 2.161 130 F HA -0.089 4.459 4.527 0.036 0.000 0.300 130 F C 2.361 178.039 175.800 -0.203 0.000 1.089 130 F CA 1.835 59.599 58.000 -0.394 0.000 1.282 130 F CB -0.202 38.234 39.000 -0.939 0.000 1.010 130 F HN 0.801 nan 8.300 nan 0.000 0.485 131 Q N 0.804 120.491 119.800 -0.188 0.000 2.135 131 Q HA -0.249 4.112 4.340 0.036 0.000 0.204 131 Q C 2.214 178.099 176.000 -0.191 0.000 0.981 131 Q CA 2.232 57.907 55.803 -0.214 0.000 0.856 131 Q CB -0.566 28.117 28.738 -0.091 0.000 0.902 131 Q HN 0.626 nan 8.270 nan 0.000 0.425 132 E N -0.358 119.766 120.200 -0.127 0.000 2.072 132 E HA -0.208 4.163 4.350 0.036 0.000 0.191 132 E C 1.657 178.134 176.600 -0.206 0.000 0.985 132 E CA 1.218 57.553 56.400 -0.108 0.000 0.801 132 E CB 0.000 29.661 29.700 -0.065 0.000 0.750 132 E HN 0.541 nan 8.360 nan 0.000 0.452 133 E N 0.294 120.337 120.200 -0.261 0.000 2.072 133 E HA -0.167 4.205 4.350 0.036 0.000 0.191 133 E C 2.167 178.552 176.600 -0.357 0.000 0.985 133 E CA 1.117 57.316 56.400 -0.334 0.000 0.801 133 E CB -0.048 29.573 29.700 -0.133 0.000 0.750 133 E HN 0.366 nan 8.360 nan 0.000 0.452 134 I N 1.315 121.620 120.570 -0.442 0.000 2.179 134 I HA -0.289 3.902 4.170 0.036 0.000 0.242 134 I C 2.214 178.216 176.117 -0.192 0.000 1.088 134 I CA 1.375 62.463 61.300 -0.352 0.000 1.357 134 I CB -0.271 37.492 38.000 -0.394 0.000 1.051 134 I HN 0.110 nan 8.210 nan 0.000 0.409 135 E N 0.301 120.410 120.200 -0.152 0.000 2.110 135 E HA -0.258 4.114 4.350 0.036 0.000 0.193 135 E C 2.071 178.619 176.600 -0.087 0.000 0.988 135 E CA 1.394 57.742 56.400 -0.088 0.000 0.804 135 E CB -0.214 29.458 29.700 -0.047 0.000 0.745 135 E HN 0.430 nan 8.360 nan 0.000 0.458 136 F N 1.260 121.056 119.950 -0.257 0.000 2.102 136 F HA -0.170 4.379 4.527 0.037 0.000 0.298 136 F C 1.926 177.539 175.800 -0.311 0.000 1.105 136 F CA 1.290 59.121 58.000 -0.283 0.000 1.239 136 F CB -0.021 38.726 39.000 -0.422 0.000 0.991 136 F HN -0.091 nan 8.300 nan 0.000 0.474 137 L N 0.115 121.212 121.223 -0.211 0.000 2.093 137 L HA -0.214 4.147 4.340 0.036 0.000 0.208 137 L C 2.053 178.785 176.870 -0.231 0.000 1.085 137 L CA 0.918 55.548 54.840 -0.350 0.000 0.755 137 L CB -0.785 40.776 42.059 -0.829 0.000 0.904 137 L HN 0.136 nan 8.230 nan 0.000 0.435 138 N N 0.359 118.979 118.700 -0.132 0.000 2.289 138 N HA -0.136 4.626 4.740 0.036 0.000 0.184 138 N C 1.764 177.189 175.510 -0.142 0.000 1.016 138 N CA 1.337 54.364 53.050 -0.038 0.000 0.872 138 N CB -0.178 38.295 38.487 -0.024 0.000 0.973 138 N HN 0.302 nan 8.380 nan 0.000 0.433 139 A N -0.026 122.644 122.820 -0.249 0.000 2.119 139 A HA 0.063 4.404 4.320 0.036 0.000 0.217 139 A C 2.070 179.437 177.584 -0.362 0.000 1.153 139 A CA 0.617 52.482 52.037 -0.287 0.000 0.692 139 A CB -0.210 18.584 19.000 -0.343 0.000 0.799 139 A HN 0.222 nan 8.150 nan 0.000 0.458 140 I N -2.747 117.531 120.570 -0.487 0.000 3.039 140 I HA 0.170 4.362 4.170 0.036 0.000 0.270 140 I C -0.109 175.580 176.117 -0.714 0.000 1.150 140 I CA 0.282 61.162 61.300 -0.699 0.000 1.448 140 I CB 0.172 37.549 38.000 -1.039 0.000 1.197 140 I HN 0.158 nan 8.210 nan 0.000 0.450 141 F N 1.763 121.602 119.950 -0.185 0.000 2.508 141 F HA 0.370 4.918 4.527 0.035 0.000 0.325 141 F C -1.676 174.056 175.800 -0.113 0.000 1.090 141 F CA -1.847 56.062 58.000 -0.152 0.000 0.945 141 F CB 1.169 40.055 39.000 -0.191 0.000 1.156 141 F HN -0.230 nan 8.300 nan 0.000 0.463 142 P HA -0.007 nan 4.420 nan 0.000 0.245 142 P C -0.098 177.181 177.300 -0.035 0.000 1.199 142 P CA 0.655 63.759 63.100 0.006 0.000 0.807 142 P CB 0.298 31.996 31.700 -0.003 0.000 1.002 143 N N 0.120 118.772 118.700 -0.080 0.000 2.458 143 N HA 0.145 4.907 4.740 0.036 0.000 0.274 143 N C 0.514 175.858 175.510 -0.277 0.000 1.242 143 N CA -0.444 52.489 53.050 -0.194 0.000 0.904 143 N CB -0.411 37.895 38.487 -0.302 0.000 1.206 143 N HN -0.145 nan 8.380 nan 0.000 0.510 144 G N -0.280 108.400 108.800 -0.200 0.000 2.467 144 G HA2 0.549 4.531 3.960 0.036 0.000 0.257 144 G HA3 0.549 4.531 3.960 0.036 0.000 0.257 144 G C -0.791 173.784 174.900 -0.541 0.000 1.227 144 G CA -0.386 44.450 45.100 -0.441 0.000 0.835 144 G HN 0.471 nan 8.290 nan 0.000 0.556 145 A N 0.742 123.111 122.820 -0.752 0.000 2.357 145 A HA 0.804 5.146 4.320 0.036 0.000 0.295 145 A C 0.004 177.184 177.584 -0.673 0.000 1.121 145 A CA -0.082 51.626 52.037 -0.548 0.000 0.742 145 A CB 1.321 20.184 19.000 -0.228 0.000 1.181 145 A HN 1.740 nan 8.150 nan 0.000 0.454 146 A N 2.015 124.456 122.820 -0.632 0.000 2.324 146 A HA 0.886 5.228 4.320 0.036 0.000 0.330 146 A C -1.141 176.179 177.584 -0.440 0.000 1.165 146 A CA -0.328 51.538 52.037 -0.284 0.000 0.813 146 A CB 0.543 19.489 19.000 -0.090 0.000 1.197 146 A HN 0.853 nan 8.150 nan 0.000 0.484 147 Y N -0.624 119.830 120.300 0.256 0.000 2.588 147 Y HA 0.601 5.172 4.550 0.035 0.000 0.343 147 Y C -0.165 175.821 175.900 0.143 0.000 1.065 147 Y CA -0.834 57.382 58.100 0.194 0.000 1.038 147 Y CB 2.105 40.672 38.460 0.177 0.000 1.297 147 Y HN 0.797 nan 8.280 nan 0.000 0.467 148 C N 4.545 124.000 119.300 0.258 0.000 2.381 148 C HA 0.740 5.221 4.460 0.036 0.000 0.328 148 C C -1.338 173.625 174.990 -0.046 0.000 1.190 148 C CA -0.777 58.262 59.018 0.034 0.000 1.369 148 C CB -0.541 27.268 27.740 0.115 0.000 2.029 148 C HN 0.686 nan 8.230 nan 0.000 0.448 149 M N 5.200 124.675 119.600 -0.209 0.000 2.300 149 M HA 0.632 5.134 4.480 0.036 0.000 0.348 149 M C 0.712 176.526 176.300 -0.811 0.000 1.151 149 M CA 0.578 55.666 55.300 -0.355 0.000 1.046 149 M CB 0.581 33.043 32.600 -0.231 0.000 1.647 149 M HN 1.254 nan 8.290 nan 0.000 0.451 150 G N 3.379 111.857 108.800 -0.538 0.000 2.627 150 G HA2 -0.157 3.824 3.960 0.036 0.000 0.214 150 G HA3 -0.157 3.824 3.960 0.036 0.000 0.214 150 G C -0.824 173.997 174.900 -0.132 0.000 1.331 150 G CA -1.006 43.911 45.100 -0.305 0.000 0.891 150 G HN 0.717 nan 8.290 nan 0.000 0.539 151 R N 0.279 120.757 120.500 -0.036 0.000 2.296 151 R HA 0.358 4.720 4.340 0.036 0.000 0.323 151 R C 1.905 178.180 176.300 -0.042 0.000 1.067 151 R CA -0.065 56.024 56.100 -0.018 0.000 0.946 151 R CB 0.374 30.684 30.300 0.016 0.000 0.991 151 R HN 0.558 nan 8.270 nan 0.000 0.448 152 M N 2.088 121.673 119.600 -0.025 0.000 2.213 152 M HA -0.180 4.321 4.480 0.036 0.000 0.263 152 M C 1.367 177.685 176.300 0.030 0.000 1.062 152 M CA 1.517 56.818 55.300 0.001 0.000 1.105 152 M CB -0.236 32.395 32.600 0.051 0.000 1.385 152 M HN 0.554 nan 8.290 nan 0.000 0.417 153 N N -0.654 118.064 118.700 0.031 0.000 2.314 153 N HA 0.040 4.801 4.740 0.036 0.000 0.200 153 N C 0.317 175.850 175.510 0.038 0.000 1.135 153 N CA 0.228 53.302 53.050 0.041 0.000 0.835 153 N CB 0.458 38.969 38.487 0.039 0.000 0.989 153 N HN 0.175 nan 8.380 nan 0.000 0.478 154 S N -0.249 115.468 115.700 0.029 0.000 3.939 154 S HA 0.232 4.723 4.470 0.036 0.000 0.302 154 S C -1.688 172.933 174.600 0.034 0.000 1.108 154 S CA -0.599 57.624 58.200 0.038 0.000 1.225 154 S CB -0.059 63.165 63.200 0.041 0.000 1.467 154 S HN 0.093 nan 8.310 nan 0.000 0.735 155 D N 1.315 121.751 120.400 0.061 0.000 2.338 155 D HA 0.444 5.106 4.640 0.036 0.000 0.255 155 D C -0.021 176.335 176.300 0.092 0.000 1.237 155 D CA 0.202 54.257 54.000 0.092 0.000 0.883 155 D CB 0.136 41.017 40.800 0.135 0.000 1.087 155 D HN 0.709 nan 8.370 nan 0.000 0.485 156 C N 1.365 120.644 119.300 -0.035 0.000 3.213 156 C HA 0.810 5.291 4.460 0.036 0.000 0.319 156 C C -1.523 173.304 174.990 -0.271 0.000 1.386 156 C CA -1.256 57.613 59.018 -0.248 0.000 1.494 156 C CB 0.535 28.024 27.740 -0.419 0.000 1.905 156 C HN 0.740 nan 8.230 nan 0.000 0.456 157 W N 0.956 121.827 121.300 -0.716 0.000 2.781 157 W HA 0.682 5.362 4.660 0.034 0.000 0.333 157 W C -1.828 174.300 176.519 -0.652 0.000 1.047 157 W CA -0.779 56.245 57.345 -0.537 0.000 1.236 157 W CB 1.095 30.434 29.460 -0.201 0.000 1.394 157 W HN 0.788 nan 8.180 nan 0.000 0.466 158 Y N 6.229 125.987 120.300 -0.903 0.000 2.334 158 Y HA 0.648 5.219 4.550 0.035 0.000 0.328 158 Y C -0.261 174.859 175.900 -1.299 0.000 1.130 158 Y CA -1.149 56.242 58.100 -1.181 0.000 1.163 158 Y CB 1.627 39.056 38.460 -1.717 0.000 1.207 158 Y HN 0.289 nan 8.280 nan 0.000 0.471 159 L N 4.068 124.940 121.223 -0.585 0.000 2.464 159 L HA 0.498 4.860 4.340 0.036 0.000 0.266 159 L C -2.190 174.851 176.870 0.285 0.000 0.965 159 L CA -0.928 53.702 54.840 -0.350 0.000 0.833 159 L CB 1.591 43.352 42.059 -0.497 0.000 1.296 159 L HN 0.625 nan 8.230 nan 0.000 0.405 160 Y N 3.534 123.982 120.300 0.246 0.000 2.338 160 Y HA 0.711 5.283 4.550 0.036 0.000 0.333 160 Y C -0.566 175.491 175.900 0.261 0.000 0.968 160 Y CA -0.125 58.170 58.100 0.325 0.000 1.123 160 Y CB 1.822 40.547 38.460 0.441 0.000 1.165 160 Y HN 0.781 nan 8.280 nan 0.000 0.452 161 T N 5.704 120.248 114.554 -0.017 0.000 2.865 161 T HA 0.594 4.965 4.350 0.036 0.000 0.294 161 T C -1.587 172.976 174.700 -0.229 0.000 1.119 161 T CA -0.699 61.394 62.100 -0.011 0.000 1.007 161 T CB 0.941 69.745 68.868 -0.107 0.000 1.225 161 T HN 0.595 nan 8.240 nan 0.000 0.515 162 L N 2.584 123.659 121.223 -0.247 0.000 2.295 162 L HA 0.458 4.820 4.340 0.036 0.000 0.285 162 L C -0.532 176.033 176.870 -0.509 0.000 1.035 162 L CA -0.854 53.666 54.840 -0.533 0.000 0.806 162 L CB 1.482 43.050 42.059 -0.819 0.000 1.214 162 L HN 0.643 nan 8.230 nan 0.000 0.426 163 D N 2.825 122.918 120.400 -0.511 0.000 2.411 163 D HA 0.323 4.984 4.640 0.036 0.000 0.225 163 D C -0.625 175.437 176.300 -0.396 0.000 1.156 163 D CA 0.039 53.851 54.000 -0.313 0.000 0.874 163 D CB 0.301 40.995 40.800 -0.177 0.000 1.034 163 D HN 0.020 nan 8.370 nan 0.000 0.502 175 Q N 1.134 120.969 119.800 0.058 0.000 2.472 175 Q HA 0.686 5.047 4.340 0.036 0.000 0.281 175 Q C -1.611 174.385 176.000 -0.006 0.000 0.997 175 Q CA -0.722 55.115 55.803 0.058 0.000 0.828 175 Q CB 1.659 30.464 28.738 0.111 0.000 1.443 175 Q HN 0.364 nan 8.270 nan 0.000 0.390 176 T N 1.710 116.248 114.554 -0.027 0.000 3.032 176 T HA 0.541 4.912 4.350 0.036 0.000 0.312 176 T C -1.322 173.295 174.700 -0.138 0.000 1.078 176 T CA -0.563 61.491 62.100 -0.076 0.000 1.028 176 T CB 1.309 70.160 68.868 -0.028 0.000 1.091 176 T HN 0.566 nan 8.240 nan 0.000 0.457 177 L N 2.638 123.723 121.223 -0.230 0.000 2.362 177 L HA 0.721 5.083 4.340 0.036 0.000 0.275 177 L C -0.772 176.032 176.870 -0.111 0.000 0.998 177 L CA -0.171 54.505 54.840 -0.273 0.000 0.820 177 L CB 1.493 43.289 42.059 -0.438 0.000 1.270 177 L HN 0.628 nan 8.230 nan 0.000 0.415 178 E N 5.444 125.597 120.200 -0.079 0.000 2.248 178 E HA 0.554 4.925 4.350 0.036 0.000 0.267 178 E C -1.331 175.280 176.600 0.017 0.000 0.877 178 E CA -0.549 55.854 56.400 0.005 0.000 0.759 178 E CB 2.604 32.312 29.700 0.013 0.000 1.182 178 E HN 0.536 nan 8.360 nan 0.000 0.418 179 I N 3.949 124.581 120.570 0.105 0.000 2.439 179 I HA 0.260 4.451 4.170 0.036 0.000 0.283 179 I C -0.895 175.224 176.117 0.005 0.000 1.023 179 I CA -0.457 60.866 61.300 0.039 0.000 1.100 179 I CB 0.978 38.956 38.000 -0.036 0.000 1.238 179 I HN 0.275 nan 8.210 nan 0.000 0.445 180 L N 6.937 128.174 121.223 0.023 0.000 2.276 180 L HA 0.593 4.954 4.340 0.036 0.000 0.286 180 L C -0.392 176.451 176.870 -0.044 0.000 1.024 180 L CA -0.323 54.497 54.840 -0.033 0.000 0.826 180 L CB 1.076 43.246 42.059 0.186 0.000 1.211 180 L HN 0.545 nan 8.230 nan 0.000 0.422 181 M N 2.014 121.438 119.600 -0.294 0.000 2.508 181 M HA 0.582 5.083 4.480 0.036 0.000 0.327 181 M C -0.368 175.869 176.300 -0.105 0.000 1.160 181 M CA -0.163 55.056 55.300 -0.136 0.000 0.980 181 M CB 2.345 34.819 32.600 -0.209 0.000 1.693 181 M HN 0.476 nan 8.290 nan 0.000 0.452 182 S N -0.061 115.708 115.700 0.115 0.000 2.697 182 S HA 0.412 4.903 4.470 0.036 0.000 0.289 182 S C -0.906 173.799 174.600 0.174 0.000 1.149 182 S CA -1.032 57.286 58.200 0.197 0.000 0.850 182 S CB 1.687 65.052 63.200 0.275 0.000 1.151 182 S HN 0.790 nan 8.310 nan 0.000 0.491 183 E N 0.364 120.665 120.200 0.167 0.000 2.252 183 E HA -0.208 4.163 4.350 0.036 0.000 0.218 183 E C -0.978 175.704 176.600 0.136 0.000 1.253 183 E CA 0.078 56.563 56.400 0.142 0.000 0.705 183 E CB -1.592 28.194 29.700 0.144 0.000 1.172 183 E HN 0.309 nan 8.360 nan 0.000 0.369 184 L N 0.433 121.731 121.223 0.125 0.000 2.452 184 L HA 0.133 4.494 4.340 0.036 0.000 0.267 184 L C 0.884 177.827 176.870 0.122 0.000 1.188 184 L CA 0.078 54.996 54.840 0.130 0.000 0.821 184 L CB 0.325 42.459 42.059 0.126 0.000 1.102 184 L HN 0.103 nan 8.230 nan 0.000 0.470 185 D N 1.826 122.301 120.400 0.125 0.000 2.487 185 D HA 0.012 4.674 4.640 0.036 0.000 0.243 185 D C -1.708 174.652 176.300 0.099 0.000 1.154 185 D CA -0.797 53.261 54.000 0.097 0.000 0.876 185 D CB 1.021 41.872 40.800 0.085 0.000 1.161 185 D HN 0.252 nan 8.370 nan 0.000 0.478 186 P HA -0.177 nan 4.420 nan 0.000 0.215 186 P C 0.854 178.184 177.300 0.051 0.000 1.153 186 P CA 1.579 64.714 63.100 0.059 0.000 0.853 186 P CB 0.084 31.799 31.700 0.026 0.000 0.788 187 A N -0.795 122.045 122.820 0.033 0.000 1.933 187 A HA -0.144 4.198 4.320 0.036 0.000 0.218 187 A C 2.317 179.919 177.584 0.030 0.000 1.175 187 A CA 1.681 53.725 52.037 0.012 0.000 0.628 187 A CB -1.649 17.349 19.000 -0.003 0.000 0.814 187 A HN 0.033 nan 8.150 nan 0.000 0.444 188 V N -0.096 119.863 119.914 0.075 0.000 2.358 188 V HA -0.252 3.890 4.120 0.036 0.000 0.246 188 V C 2.619 178.860 176.094 0.245 0.000 1.047 188 V CA 1.872 64.247 62.300 0.125 0.000 1.035 188 V CB -0.620 31.304 31.823 0.169 0.000 0.658 188 V HN 0.496 nan 8.190 nan 0.000 0.452 189 M N -0.212 119.559 119.600 0.285 0.000 2.279 189 M HA -0.162 4.339 4.480 0.036 0.000 0.264 189 M C 1.947 178.487 176.300 0.400 0.000 1.062 189 M CA 1.556 57.108 55.300 0.421 0.000 1.099 189 M CB -1.386 31.400 32.600 0.310 0.000 1.394 189 M HN 0.433 nan 8.290 nan 0.000 0.426 190 D N 0.248 120.754 120.400 0.177 0.000 2.263 190 D HA -0.174 4.488 4.640 0.036 0.000 0.208 190 D C 1.860 178.191 176.300 0.052 0.000 0.971 190 D CA 1.024 55.066 54.000 0.070 0.000 0.867 190 D CB 0.154 40.914 40.800 -0.067 0.000 0.929 190 D HN 0.459 nan 8.370 nan 0.000 0.492 191 Q N -1.116 118.597 119.800 -0.145 0.000 2.291 191 Q HA -0.077 4.285 4.340 0.036 0.000 0.205 191 Q C 0.569 176.221 176.000 -0.579 0.000 0.970 191 Q CA 0.634 56.157 55.803 -0.467 0.000 0.876 191 Q CB 0.004 28.229 28.738 -0.854 0.000 0.935 191 Q HN 0.439 nan 8.270 nan 0.000 0.455 192 F N -0.728 119.326 119.950 0.173 0.000 2.730 192 F HA 0.217 4.763 4.527 0.031 0.000 0.295 192 F C -0.439 175.436 175.800 0.123 0.000 1.143 192 F CA -0.488 57.596 58.000 0.141 0.000 1.367 192 F CB 0.281 39.340 39.000 0.099 0.000 0.970 192 F HN -0.089 nan 8.300 nan 0.000 0.514 193 Y N 0.311 120.690 120.300 0.131 0.000 2.364 193 Y HA 0.445 5.012 4.550 0.029 0.000 0.340 193 Y C 0.394 176.343 175.900 0.082 0.000 0.975 193 Y CA -1.672 56.499 58.100 0.118 0.000 1.089 193 Y CB 1.207 39.712 38.460 0.074 0.000 1.192 193 Y HN -0.058 nan 8.280 nan 0.000 0.454 194 M N 4.367 124.089 119.600 0.204 0.000 2.260 194 M HA 0.096 4.597 4.480 0.036 0.000 0.348 194 M C -0.647 175.724 176.300 0.120 0.000 1.342 194 M CA 1.099 56.482 55.300 0.138 0.000 1.040 194 M CB 0.177 32.842 32.600 0.110 0.000 1.810 194 M HN 0.528 nan 8.290 nan 0.000 0.453 195 K N 1.819 122.266 120.400 0.078 0.000 2.422 195 K HA 0.305 4.647 4.320 0.036 0.000 0.251 195 K C -1.429 175.192 176.600 0.035 0.000 0.933 195 K CA -1.083 55.234 56.287 0.051 0.000 0.798 195 K CB 1.720 34.239 32.500 0.031 0.000 1.238 195 K HN 0.497 nan 8.250 nan 0.000 0.428 196 D N 1.048 121.465 120.400 0.028 0.000 2.531 196 D HA 0.053 4.715 4.640 0.036 0.000 0.239 196 D C 1.279 177.587 176.300 0.014 0.000 1.144 196 D CA 1.593 55.606 54.000 0.020 0.000 0.869 196 D CB 0.768 41.578 40.800 0.017 0.000 1.160 196 D HN 0.837 nan 8.370 nan 0.000 0.484 197 G N 1.287 110.095 108.800 0.013 0.000 2.184 197 G HA2 -0.250 3.731 3.960 0.036 0.000 0.264 197 G HA3 -0.250 3.731 3.960 0.036 0.000 0.264 197 G C 0.184 175.089 174.900 0.008 0.000 0.975 197 G CA 0.243 45.348 45.100 0.008 0.000 0.642 197 G HN 0.506 nan 8.290 nan 0.000 0.536 198 V N 2.161 122.082 119.914 0.012 0.000 2.357 198 V HA 0.662 4.803 4.120 0.036 0.000 0.284 198 V C 0.856 176.964 176.094 0.023 0.000 1.018 198 V CA -0.032 62.274 62.300 0.011 0.000 0.841 198 V CB 1.240 33.065 31.823 0.005 0.000 0.991 198 V HN 0.695 nan 8.190 nan 0.000 0.437 199 T N 2.184 116.753 114.554 0.024 0.000 2.862 199 T HA 0.605 4.977 4.350 0.036 0.000 0.276 199 T C 1.401 176.139 174.700 0.063 0.000 0.974 199 T CA 0.115 62.235 62.100 0.033 0.000 0.966 199 T CB 1.791 70.672 68.868 0.023 0.000 1.072 199 T HN 0.664 nan 8.240 nan 0.000 0.538 200 A N 0.426 123.290 122.820 0.074 0.000 1.933 200 A HA -0.036 4.305 4.320 0.036 0.000 0.218 200 A C 2.347 180.026 177.584 0.158 0.000 1.175 200 A CA 1.881 54.006 52.037 0.146 0.000 0.628 200 A CB -0.968 18.071 19.000 0.066 0.000 0.814 200 A HN 0.968 nan 8.150 nan 0.000 0.444 201 K N -0.435 120.016 120.400 0.085 0.000 2.057 201 K HA -0.202 4.139 4.320 0.036 0.000 0.207 201 K C 1.351 177.995 176.600 0.072 0.000 1.049 201 K CA 1.715 58.046 56.287 0.075 0.000 0.931 201 K CB -0.188 32.337 32.500 0.041 0.000 0.714 201 K HN 0.416 nan 8.250 nan 0.000 0.440 202 D N 0.202 120.633 120.400 0.052 0.000 2.084 202 D HA -0.150 4.511 4.640 0.036 0.000 0.194 202 D C 1.995 178.306 176.300 0.018 0.000 0.990 202 D CA 1.217 55.233 54.000 0.027 0.000 0.826 202 D CB -0.351 40.455 40.800 0.011 0.000 0.971 202 D HN 0.033 nan 8.370 nan 0.000 0.453 203 V N 1.194 121.125 119.914 0.028 0.000 2.332 203 V HA -0.243 3.899 4.120 0.036 0.000 0.248 203 V C 2.526 178.627 176.094 0.011 0.000 1.055 203 V CA 1.952 64.232 62.300 -0.033 0.000 1.038 203 V CB -0.879 30.929 31.823 -0.024 0.000 0.651 203 V HN 0.227 nan 8.190 nan 0.000 0.450 204 T N -0.439 114.199 114.554 0.139 0.000 2.720 204 T HA -0.257 4.115 4.350 0.036 0.000 0.268 204 T C 2.022 176.788 174.700 0.109 0.000 1.037 204 T CA 2.029 64.240 62.100 0.185 0.000 1.144 204 T CB -0.222 68.794 68.868 0.247 0.000 0.864 204 T HN 0.457 nan 8.240 nan 0.000 0.444 205 R N 1.003 121.547 120.500 0.073 0.000 2.055 205 R HA -0.053 4.309 4.340 0.036 0.000 0.228 205 R C 2.302 178.606 176.300 0.006 0.000 1.143 205 R CA 1.589 57.716 56.100 0.045 0.000 0.945 205 R CB -0.135 30.185 30.300 0.034 0.000 0.841 205 R HN 0.415 nan 8.270 nan 0.000 0.429 206 E N 0.323 120.512 120.200 -0.019 0.000 2.204 206 E HA -0.150 4.221 4.350 0.036 0.000 0.195 206 E C 1.832 178.383 176.600 -0.081 0.000 0.990 206 E CA 1.539 57.907 56.400 -0.052 0.000 0.821 206 E CB 0.036 29.698 29.700 -0.064 0.000 0.750 206 E HN 0.480 nan 8.360 nan 0.000 0.477 207 S N -0.969 114.676 115.700 -0.091 0.000 2.489 207 S HA 0.101 4.593 4.470 0.036 0.000 0.228 207 S C 1.728 176.262 174.600 -0.111 0.000 0.995 207 S CA 0.461 58.593 58.200 -0.114 0.000 0.934 207 S CB 0.406 63.566 63.200 -0.067 0.000 0.771 207 S HN 0.388 nan 8.310 nan 0.000 0.522 208 G N 0.988 109.748 108.800 -0.067 0.000 2.176 208 G HA2 -0.234 3.748 3.960 0.036 0.000 0.232 208 G HA3 -0.234 3.748 3.960 0.036 0.000 0.232 208 G C 0.615 175.496 174.900 -0.032 0.000 0.986 208 G CA 0.219 45.275 45.100 -0.073 0.000 0.643 208 G HN 0.511 nan 8.290 nan 0.000 0.522 209 I N 0.274 120.862 120.570 0.030 0.000 2.179 209 I HA -0.160 4.032 4.170 0.036 0.000 0.242 209 I C 2.798 179.117 176.117 0.337 0.000 1.088 209 I CA 1.880 63.294 61.300 0.189 0.000 1.357 209 I CB -0.315 37.843 38.000 0.262 0.000 1.051 209 I HN 0.315 nan 8.210 nan 0.000 0.409 210 R N 1.028 121.687 120.500 0.266 0.000 2.119 210 R HA -0.235 4.127 4.340 0.036 0.000 0.246 210 R C 1.364 177.819 176.300 0.259 0.000 1.146 210 R CA 2.197 58.478 56.100 0.301 0.000 0.962 210 R CB -0.266 30.140 30.300 0.176 0.000 0.863 210 R HN 0.350 nan 8.270 nan 0.000 0.442 211 D N 0.430 120.903 120.400 0.123 0.000 2.363 211 D HA -0.047 4.614 4.640 0.036 0.000 0.226 211 D C 1.752 178.028 176.300 -0.039 0.000 1.020 211 D CA 0.310 54.332 54.000 0.037 0.000 0.892 211 D CB 0.074 40.873 40.800 -0.001 0.000 0.900 211 D HN 0.330 nan 8.370 nan 0.000 0.531 212 L N -0.143 121.051 121.223 -0.049 0.000 2.046 212 L HA -0.042 4.319 4.340 0.036 0.000 0.208 212 L C 0.991 177.640 176.870 -0.368 0.000 1.077 212 L CA 1.056 55.771 54.840 -0.209 0.000 0.747 212 L CB 0.044 41.995 42.059 -0.179 0.000 0.896 212 L HN -0.046 nan 8.230 nan 0.000 0.432 213 I N -0.400 119.855 120.570 -0.525 0.000 2.641 213 I HA 0.251 4.443 4.170 0.036 0.000 0.275 213 I C -2.413 173.614 176.117 -0.150 0.000 1.129 213 I CA -1.751 59.234 61.300 -0.525 0.000 1.094 213 I CB 1.464 38.766 38.000 -1.163 0.000 1.232 213 I HN -0.199 nan 8.210 nan 0.000 0.503 214 P HA 0.107 nan 4.420 nan 0.000 0.268 214 P C 0.953 178.290 177.300 0.062 0.000 1.208 214 P CA 0.675 63.792 63.100 0.029 0.000 0.777 214 P CB 0.634 32.330 31.700 -0.006 0.000 0.875 215 G N 0.386 109.240 108.800 0.091 0.000 2.143 215 G HA2 -0.209 3.772 3.960 0.036 0.000 0.248 215 G HA3 -0.209 3.772 3.960 0.036 0.000 0.248 215 G C 0.167 175.152 174.900 0.141 0.000 0.991 215 G CA -0.023 45.132 45.100 0.093 0.000 0.689 215 G HN 0.561 nan 8.290 nan 0.000 0.522 216 S N -0.899 114.933 115.700 0.220 0.000 2.578 216 S HA 0.635 5.126 4.470 0.036 0.000 0.283 216 S C 0.440 175.149 174.600 0.182 0.000 1.195 216 S CA -0.583 57.788 58.200 0.286 0.000 1.050 216 S CB 2.441 66.000 63.200 0.599 0.000 1.012 216 S HN 0.546 nan 8.310 nan 0.000 0.511 217 V N 3.690 123.683 119.914 0.133 0.000 2.461 217 V HA 0.379 4.521 4.120 0.036 0.000 0.275 217 V C -0.185 175.921 176.094 0.020 0.000 1.047 217 V CA -0.175 62.166 62.300 0.069 0.000 0.955 217 V CB 0.530 32.388 31.823 0.057 0.000 0.988 217 V HN 0.688 nan 8.190 nan 0.000 0.471 218 I N 4.077 124.640 120.570 -0.012 0.000 2.465 218 I HA 0.430 4.621 4.170 0.036 0.000 0.291 218 I C -0.895 175.168 176.117 -0.090 0.000 1.014 218 I CA -0.500 60.745 61.300 -0.092 0.000 1.093 218 I CB 2.151 40.105 38.000 -0.077 0.000 1.267 218 I HN 0.487 nan 8.210 nan 0.000 0.431 219 D N 5.713 126.029 120.400 -0.140 0.000 2.453 219 D HA 0.640 5.301 4.640 0.036 0.000 0.238 219 D C -0.991 175.192 176.300 -0.195 0.000 1.088 219 D CA -0.120 53.797 54.000 -0.138 0.000 0.854 219 D CB 1.586 42.304 40.800 -0.136 0.000 1.076 219 D HN 0.620 nan 8.370 nan 0.000 0.533 220 A N 2.754 125.462 122.820 -0.187 0.000 2.374 220 A HA 0.808 5.149 4.320 0.036 0.000 0.317 220 A C -0.434 176.973 177.584 -0.296 0.000 1.094 220 A CA -0.562 51.292 52.037 -0.305 0.000 0.765 220 A CB 1.736 20.617 19.000 -0.199 0.000 1.268 220 A HN 0.403 nan 8.150 nan 0.000 0.438 221 T N 2.867 117.156 114.554 -0.441 0.000 2.916 221 T HA 0.514 4.886 4.350 0.036 0.000 0.298 221 T C -0.690 173.784 174.700 -0.377 0.000 1.031 221 T CA -0.451 61.406 62.100 -0.405 0.000 0.993 221 T CB 1.119 69.664 68.868 -0.538 0.000 1.045 221 T HN 0.569 nan 8.240 nan 0.000 0.454 222 M N 3.134 122.602 119.600 -0.221 0.000 2.205 222 M HA 0.491 4.993 4.480 0.036 0.000 0.344 222 M C -0.968 175.233 176.300 -0.164 0.000 1.085 222 M CA -0.592 54.710 55.300 0.004 0.000 1.001 222 M CB 0.839 33.506 32.600 0.112 0.000 1.626 222 M HN 0.521 nan 8.290 nan 0.000 0.442 223 F N 1.981 121.976 119.950 0.074 0.000 2.371 223 F HA 0.295 4.843 4.527 0.035 0.000 0.329 223 F C 1.032 176.855 175.800 0.039 0.000 1.107 223 F CA -0.381 57.645 58.000 0.042 0.000 1.137 223 F CB 0.617 39.639 39.000 0.036 0.000 1.214 223 F HN 0.475 nan 8.300 nan 0.000 0.536 224 N N 3.065 121.889 118.700 0.207 0.000 2.422 224 N HA 0.291 5.053 4.740 0.036 0.000 0.266 224 N C -1.491 174.097 175.510 0.131 0.000 1.007 224 N CA -1.749 51.381 53.050 0.133 0.000 0.941 224 N CB 1.017 39.559 38.487 0.092 0.000 1.115 224 N HN 0.344 nan 8.380 nan 0.000 0.492 225 P HA 0.192 nan 4.420 nan 0.000 0.245 225 P C -0.183 177.155 177.300 0.063 0.000 1.203 225 P CA -0.007 63.157 63.100 0.107 0.000 0.792 225 P CB 0.157 31.933 31.700 0.127 0.000 0.997 226 C N -2.566 116.725 119.300 -0.015 0.000 3.241 226 C HA 0.924 5.406 4.460 0.036 0.000 0.312 226 C C -0.133 174.865 174.990 0.014 0.000 1.350 226 C CA -0.077 58.820 59.018 -0.201 0.000 1.415 226 C CB 1.398 28.612 27.740 -0.878 0.000 1.770 226 C HN 0.547 nan 8.230 nan 0.000 0.466 227 G N 0.083 108.934 108.800 0.084 0.000 2.525 227 G HA2 0.435 4.417 3.960 0.036 0.000 0.685 227 G HA3 0.435 4.417 3.960 0.036 0.000 0.685 227 G C -1.651 173.558 174.900 0.515 0.000 1.285 227 G CA -0.118 45.127 45.100 0.241 0.000 0.849 227 G HN 2.396 nan 8.290 nan 0.000 0.653 228 Y N 0.416 120.902 120.300 0.311 0.000 2.519 228 Y HA 0.713 5.284 4.550 0.035 0.000 0.336 228 Y C -0.551 175.491 175.900 0.238 0.000 1.089 228 Y CA -0.405 57.873 58.100 0.297 0.000 1.025 228 Y CB 2.092 40.697 38.460 0.242 0.000 1.318 228 Y HN 1.021 nan 8.280 nan 0.000 0.452 229 S N 5.620 121.180 115.700 -0.233 0.000 2.540 229 S HA 0.804 5.295 4.470 0.036 0.000 0.275 229 S C -1.380 172.832 174.600 -0.647 0.000 1.123 229 S CA -0.702 57.352 58.200 -0.243 0.000 0.907 229 S CB 1.679 65.047 63.200 0.281 0.000 1.081 229 S HN 0.751 nan 8.310 nan 0.000 0.476 230 M N 1.360 120.634 119.600 -0.543 0.000 2.520 230 M HA 0.710 5.211 4.480 0.036 0.000 0.280 230 M C -1.977 174.126 176.300 -0.328 0.000 1.232 230 M CA -0.530 54.517 55.300 -0.422 0.000 0.892 230 M CB 1.380 33.782 32.600 -0.329 0.000 1.728 230 M HN 0.261 nan 8.290 nan 0.000 0.475 231 N N 0.485 119.016 118.700 -0.282 0.000 2.258 231 N HA 0.864 5.626 4.740 0.036 0.000 0.299 231 N C -1.296 174.011 175.510 -0.338 0.000 1.047 231 N CA -0.272 52.674 53.050 -0.174 0.000 0.814 231 N CB 2.425 40.826 38.487 -0.143 0.000 1.413 231 N HN 1.078 nan 8.380 nan 0.000 0.478 232 G N 0.415 108.912 108.800 -0.505 0.000 2.571 232 G HA2 0.780 4.762 3.960 0.036 0.000 0.304 232 G HA3 0.780 4.762 3.960 0.036 0.000 0.304 232 G C -0.960 173.897 174.900 -0.072 0.000 1.314 232 G CA -0.442 44.252 45.100 -0.677 0.000 0.975 232 G HN 0.351 nan 8.290 nan 0.000 0.485 233 M N 1.059 120.749 119.600 0.149 0.000 2.371 233 M HA 0.380 4.881 4.480 0.036 0.000 0.287 233 M C -0.654 175.789 176.300 0.239 0.000 1.149 233 M CA -0.680 54.772 55.300 0.253 0.000 0.929 233 M CB 3.249 35.977 32.600 0.213 0.000 1.683 233 M HN 0.310 nan 8.290 nan 0.000 0.470 234 K N 0.154 120.686 120.400 0.221 0.000 2.123 234 K HA 0.435 4.776 4.320 0.036 0.000 0.248 234 K C 0.903 177.574 176.600 0.119 0.000 0.969 234 K CA -0.385 55.997 56.287 0.158 0.000 0.882 234 K CB 1.691 34.265 32.500 0.123 0.000 1.080 234 K HN 0.807 nan 8.250 nan 0.000 0.441 235 S N 0.330 116.085 115.700 0.092 0.000 2.400 235 S HA -0.188 4.304 4.470 0.036 0.000 0.232 235 S C 1.255 175.897 174.600 0.070 0.000 1.025 235 S CA 1.775 60.020 58.200 0.076 0.000 0.993 235 S CB -0.414 62.822 63.200 0.060 0.000 0.808 235 S HN 0.798 nan 8.310 nan 0.000 0.478 236 D N 0.840 121.279 120.400 0.065 0.000 2.378 236 D HA 0.207 4.868 4.640 0.036 0.000 0.227 236 D C 1.383 177.723 176.300 0.066 0.000 1.012 236 D CA 0.722 54.756 54.000 0.056 0.000 0.905 236 D CB -0.786 40.038 40.800 0.040 0.000 0.895 236 D HN 0.683 nan 8.370 nan 0.000 0.532 237 G N -0.934 107.918 108.800 0.087 0.000 2.179 237 G HA2 -0.237 3.745 3.960 0.036 0.000 0.220 237 G HA3 -0.237 3.745 3.960 0.036 0.000 0.220 237 G C 0.363 175.335 174.900 0.121 0.000 0.990 237 G CA 0.118 45.281 45.100 0.105 0.000 0.646 237 G HN 0.448 nan 8.290 nan 0.000 0.517 238 T N 1.258 115.869 114.554 0.096 0.000 2.901 238 T HA 0.522 4.894 4.350 0.036 0.000 0.301 238 T C -0.103 174.685 174.700 0.147 0.000 1.012 238 T CA 0.972 63.106 62.100 0.057 0.000 1.135 238 T CB 0.678 69.561 68.868 0.025 0.000 0.936 238 T HN 0.896 nan 8.240 nan 0.000 0.539 239 Y N 0.842 121.154 120.300 0.020 0.000 2.576 239 Y HA 0.830 5.401 4.550 0.035 0.000 0.346 239 Y C -1.556 174.394 175.900 0.083 0.000 1.018 239 Y CA -1.887 56.200 58.100 -0.021 0.000 1.050 239 Y CB 1.472 39.624 38.460 -0.513 0.000 1.280 239 Y HN 0.748 nan 8.280 nan 0.000 0.474 240 W N 0.993 122.214 121.300 -0.133 0.000 3.213 240 W HA 0.660 5.341 4.660 0.035 0.000 0.318 240 W C -2.301 174.232 176.519 0.023 0.000 1.248 240 W CA -1.158 56.032 57.345 -0.257 0.000 1.187 240 W CB 1.291 30.574 29.460 -0.295 0.000 1.403 240 W HN 0.918 nan 8.180 nan 0.000 0.556 241 T N 2.034 116.628 114.554 0.067 0.000 2.956 241 T HA 0.719 5.090 4.350 0.036 0.000 0.312 241 T C -1.652 173.020 174.700 -0.048 0.000 1.151 241 T CA -0.361 61.762 62.100 0.038 0.000 1.024 241 T CB 1.329 70.382 68.868 0.308 0.000 1.140 241 T HN 0.424 nan 8.240 nan 0.000 0.473 242 I N 4.466 124.929 120.570 -0.178 0.000 2.533 242 I HA 0.479 4.670 4.170 0.036 0.000 0.290 242 I C -0.776 175.088 176.117 -0.422 0.000 1.056 242 I CA -0.901 60.342 61.300 -0.095 0.000 1.057 242 I CB 2.032 40.151 38.000 0.199 0.000 1.240 242 I HN 0.608 nan 8.210 nan 0.000 0.423 243 H N 6.829 125.932 119.070 0.056 0.000 2.689 243 H HA 0.577 5.154 4.556 0.035 0.000 0.346 243 H C -1.024 174.296 175.328 -0.013 0.000 1.037 243 H CA -0.477 55.608 56.048 0.062 0.000 1.234 243 H CB 2.580 32.384 29.762 0.070 0.000 1.572 243 H HN 0.364 nan 8.280 nan 0.000 0.524 244 I N 2.222 122.845 120.570 0.089 0.000 2.465 244 I HA 0.181 4.373 4.170 0.036 0.000 0.291 244 I C -0.031 176.117 176.117 0.053 0.000 1.014 244 I CA -0.421 60.844 61.300 -0.057 0.000 1.093 244 I CB 2.161 39.948 38.000 -0.356 0.000 1.267 244 I HN 0.392 nan 8.210 nan 0.000 0.431 245 T N 7.266 121.868 114.554 0.080 0.000 2.977 245 T HA 0.263 4.635 4.350 0.036 0.000 0.346 245 T C -1.793 172.960 174.700 0.088 0.000 1.140 245 T CA -1.050 61.125 62.100 0.125 0.000 1.040 245 T CB 1.214 70.227 68.868 0.241 0.000 1.046 245 T HN 0.463 nan 8.240 nan 0.000 0.494 246 P HA 0.065 nan 4.420 nan 0.000 0.236 246 P C 0.038 177.391 177.300 0.089 0.000 1.177 246 P CA 0.146 63.315 63.100 0.115 0.000 0.773 246 P CB 0.349 32.174 31.700 0.208 0.000 0.878 247 E N 1.688 121.831 120.200 -0.095 0.000 2.558 247 E HA -0.040 4.331 4.350 0.036 0.000 0.255 247 E C -1.530 174.857 176.600 -0.355 0.000 0.968 247 E CA -0.819 55.413 56.400 -0.281 0.000 0.939 247 E CB -0.208 29.019 29.700 -0.788 0.000 0.921 247 E HN 0.183 nan 8.360 nan 0.000 0.477 248 P HA -0.212 nan 4.420 nan 0.000 0.216 248 P C 0.383 177.605 177.300 -0.131 0.000 1.153 248 P CA 1.260 64.302 63.100 -0.096 0.000 0.858 248 P CB 0.265 31.942 31.700 -0.038 0.000 0.789 249 E N -1.535 118.528 120.200 -0.229 0.000 2.268 249 E HA -0.077 4.295 4.350 0.036 0.000 0.195 249 E C 0.523 177.184 176.600 0.101 0.000 0.995 249 E CA 0.872 57.247 56.400 -0.042 0.000 0.836 249 E CB -0.563 29.205 29.700 0.112 0.000 0.763 249 E HN 0.511 nan 8.360 nan 0.000 0.491 250 F N -1.929 118.075 119.950 0.091 0.000 2.481 250 F HA 0.361 4.908 4.527 0.034 0.000 0.386 250 F C -0.338 175.537 175.800 0.124 0.000 1.454 250 F CA -1.297 56.756 58.000 0.089 0.000 1.092 250 F CB -0.655 38.378 39.000 0.054 0.000 1.346 250 F HN -0.193 nan 8.300 nan 0.000 0.511 251 S N 0.582 116.331 115.700 0.080 0.000 2.558 251 S HA 0.417 4.909 4.470 0.036 0.000 0.288 251 S C -0.937 173.824 174.600 0.268 0.000 1.318 251 S CA 0.052 58.327 58.200 0.126 0.000 1.056 251 S CB 1.200 64.450 63.200 0.083 0.000 0.853 251 S HN 0.601 nan 8.310 nan 0.000 0.505 252 Y N 0.999 121.340 120.300 0.069 0.000 2.521 252 Y HA 0.528 5.098 4.550 0.033 0.000 0.332 252 Y C -1.737 174.144 175.900 -0.033 0.000 1.121 252 Y CA -0.918 57.212 58.100 0.050 0.000 1.037 252 Y CB 1.401 39.921 38.460 0.100 0.000 1.330 252 Y HN 0.706 nan 8.280 nan 0.000 0.452 253 V N 4.700 124.192 119.914 -0.703 0.000 2.733 253 V HA 0.614 4.755 4.120 0.036 0.000 0.306 253 V C -0.994 174.646 176.094 -0.757 0.000 1.084 253 V CA -0.544 61.360 62.300 -0.661 0.000 0.905 253 V CB 1.959 33.268 31.823 -0.856 0.000 1.010 253 V HN 0.815 nan 8.190 nan 0.000 0.424 254 S N 4.074 119.539 115.700 -0.393 0.000 2.503 254 S HA 0.876 5.368 4.470 0.036 0.000 0.301 254 S C -1.127 173.475 174.600 0.003 0.000 1.087 254 S CA -0.606 57.502 58.200 -0.154 0.000 1.042 254 S CB 2.077 65.344 63.200 0.112 0.000 1.043 254 S HN 0.771 nan 8.310 nan 0.000 0.489 255 F N 1.332 121.232 119.950 -0.083 0.000 2.561 255 F HA 0.682 5.230 4.527 0.035 0.000 0.313 255 F C -0.690 175.137 175.800 0.045 0.000 1.126 255 F CA -0.418 57.588 58.000 0.009 0.000 0.918 255 F CB 1.608 40.604 39.000 -0.007 0.000 1.199 255 F HN 0.903 nan 8.300 nan 0.000 0.444 256 E N 4.209 124.079 120.200 -0.550 0.000 2.331 256 E HA 0.557 4.929 4.350 0.036 0.000 0.275 256 E C -1.826 174.417 176.600 -0.594 0.000 0.895 256 E CA -0.561 55.620 56.400 -0.366 0.000 0.753 256 E CB 2.416 32.096 29.700 -0.034 0.000 1.216 256 E HN 0.750 nan 8.360 nan 0.000 0.434 257 T N 1.456 115.699 114.554 -0.519 0.000 2.830 257 T HA 0.222 4.593 4.350 0.036 0.000 0.322 257 T C -0.923 173.435 174.700 -0.570 0.000 1.501 257 T CA -0.600 61.108 62.100 -0.652 0.000 1.036 257 T CB 0.842 69.441 68.868 -0.449 0.000 1.379 257 T HN 0.598 nan 8.240 nan 0.000 0.493 258 N N 2.946 121.195 118.700 -0.752 0.000 2.238 258 N HA 0.148 4.910 4.740 0.036 0.000 0.222 258 N C 0.178 175.587 175.510 -0.169 0.000 1.133 258 N CA -0.424 52.402 53.050 -0.374 0.000 0.854 258 N CB -0.281 38.027 38.487 -0.298 0.000 1.041 258 N HN 0.441 nan 8.380 nan 0.000 0.510 259 L N 1.497 122.631 121.223 -0.148 0.000 2.601 259 L HA 0.089 4.450 4.340 0.036 0.000 0.277 259 L C 0.340 177.247 176.870 0.060 0.000 1.219 259 L CA 0.199 55.009 54.840 -0.050 0.000 0.915 259 L CB 0.356 42.376 42.059 -0.064 0.000 1.160 259 L HN 0.157 nan 8.230 nan 0.000 0.494 260 S N 4.880 120.581 115.700 0.003 0.000 2.481 260 S HA 0.375 4.867 4.470 0.036 0.000 0.276 260 S C -0.450 174.070 174.600 -0.133 0.000 1.247 260 S CA -0.565 57.632 58.200 -0.005 0.000 1.053 260 S CB -0.000 63.193 63.200 -0.011 0.000 0.925 260 S HN 0.720 nan 8.310 nan 0.000 0.491 261 Q N 2.955 122.576 119.800 -0.298 0.000 2.379 261 Q HA 0.297 4.658 4.340 0.036 0.000 0.278 261 Q C 0.606 176.340 176.000 -0.443 0.000 1.068 261 Q CA -0.654 54.837 55.803 -0.520 0.000 0.816 261 Q CB 1.635 29.749 28.738 -1.039 0.000 1.387 261 Q HN 0.633 nan 8.270 nan 0.000 0.413 262 T N 0.154 114.531 114.554 -0.294 0.000 2.857 262 T HA -0.029 4.343 4.350 0.036 0.000 0.266 262 T C 0.705 175.284 174.700 -0.203 0.000 1.048 262 T CA 1.208 63.197 62.100 -0.185 0.000 1.139 262 T CB 0.159 68.951 68.868 -0.127 0.000 0.874 262 T HN 0.421 nan 8.240 nan 0.000 0.455 263 S N -0.831 114.695 115.700 -0.291 0.000 2.575 263 S HA 0.439 4.931 4.470 0.036 0.000 0.278 263 S C -0.784 173.609 174.600 -0.345 0.000 1.139 263 S CA -0.770 57.300 58.200 -0.218 0.000 0.954 263 S CB 0.808 63.935 63.200 -0.121 0.000 1.054 263 S HN 0.252 nan 8.310 nan 0.000 0.483 264 Y N 2.167 122.420 120.300 -0.079 0.000 2.466 264 Y HA 0.136 4.708 4.550 0.036 0.000 0.272 264 Y C 1.606 177.441 175.900 -0.108 0.000 1.169 264 Y CA -0.154 57.891 58.100 -0.091 0.000 1.285 264 Y CB 0.109 38.517 38.460 -0.087 0.000 1.078 264 Y HN 0.601 nan 8.280 nan 0.000 0.523 265 D N 0.597 120.990 120.400 -0.012 0.000 2.116 265 D HA -0.204 4.457 4.640 0.036 0.000 0.193 265 D C 1.496 177.743 176.300 -0.089 0.000 0.998 265 D CA 1.717 55.688 54.000 -0.049 0.000 0.836 265 D CB -0.167 40.602 40.800 -0.052 0.000 0.951 265 D HN 0.333 nan 8.370 nan 0.000 0.449 266 D N 0.090 120.428 120.400 -0.103 0.000 2.097 266 D HA -0.118 4.543 4.640 0.036 0.000 0.195 266 D C 2.196 178.410 176.300 -0.144 0.000 0.989 266 D CA 0.334 54.262 54.000 -0.120 0.000 0.827 266 D CB -0.438 40.288 40.800 -0.122 0.000 0.966 266 D HN 0.112 nan 8.370 nan 0.000 0.456 267 L N 0.889 122.030 121.223 -0.135 0.000 2.017 267 L HA -0.088 4.273 4.340 0.036 0.000 0.208 267 L C 2.192 178.921 176.870 -0.235 0.000 1.073 267 L CA 1.296 56.037 54.840 -0.165 0.000 0.745 267 L CB -0.498 41.519 42.059 -0.069 0.000 0.894 267 L HN -0.000 nan 8.230 nan 0.000 0.432 268 I N -0.762 119.699 120.570 -0.182 0.000 2.226 268 I HA -0.324 3.867 4.170 0.036 0.000 0.245 268 I C 2.725 178.644 176.117 -0.331 0.000 1.100 268 I CA 1.511 62.651 61.300 -0.267 0.000 1.374 268 I CB -0.360 37.527 38.000 -0.187 0.000 1.057 268 I HN 0.313 nan 8.210 nan 0.000 0.413 269 R N 1.463 121.814 120.500 -0.248 0.000 2.081 269 R HA -0.189 4.173 4.340 0.036 0.000 0.235 269 R C 2.267 178.428 176.300 -0.232 0.000 1.131 269 R CA 1.547 57.511 56.100 -0.227 0.000 0.960 269 R CB -0.034 30.173 30.300 -0.155 0.000 0.856 269 R HN 0.261 nan 8.270 nan 0.000 0.436 270 K N -0.235 120.026 120.400 -0.232 0.000 2.026 270 K HA -0.105 4.237 4.320 0.036 0.000 0.208 270 K C 2.042 178.471 176.600 -0.286 0.000 1.048 270 K CA 1.671 57.819 56.287 -0.233 0.000 0.929 270 K CB -0.103 32.261 32.500 -0.227 0.000 0.713 270 K HN 0.044 nan 8.250 nan 0.000 0.439 271 V N 1.151 120.845 119.914 -0.368 0.000 2.295 271 V HA -0.218 3.924 4.120 0.036 0.000 0.246 271 V C 2.289 178.227 176.094 -0.259 0.000 1.049 271 V CA 1.529 63.606 62.300 -0.372 0.000 1.024 271 V CB -0.350 31.117 31.823 -0.592 0.000 0.648 271 V HN 0.088 nan 8.190 nan 0.000 0.447 272 V N -0.185 119.505 119.914 -0.374 0.000 2.490 272 V HA -0.248 3.893 4.120 0.036 0.000 0.250 272 V C 2.386 178.371 176.094 -0.182 0.000 1.061 272 V CA 1.907 63.975 62.300 -0.387 0.000 1.064 272 V CB -0.650 30.776 31.823 -0.661 0.000 0.670 272 V HN 0.629 nan 8.190 nan 0.000 0.461 273 E N -0.371 119.721 120.200 -0.180 0.000 2.107 273 E HA -0.133 4.239 4.350 0.036 0.000 0.191 273 E C 2.269 178.773 176.600 -0.160 0.000 0.982 273 E CA 1.121 57.446 56.400 -0.125 0.000 0.809 273 E CB -0.064 29.560 29.700 -0.126 0.000 0.756 273 E HN 0.449 nan 8.360 nan 0.000 0.459 274 V N 0.338 120.091 119.914 -0.269 0.000 2.307 274 V HA -0.206 3.935 4.120 0.036 0.000 0.245 274 V C 1.717 177.530 176.094 -0.469 0.000 1.045 274 V CA 1.681 63.721 62.300 -0.434 0.000 1.024 274 V CB -0.333 31.066 31.823 -0.707 0.000 0.651 274 V HN 0.221 nan 8.190 nan 0.000 0.449 275 F N -0.503 119.402 119.950 -0.076 0.000 2.569 275 F HA 0.208 4.755 4.527 0.034 0.000 0.295 275 F C 1.232 177.024 175.800 -0.013 0.000 1.115 275 F CA 0.001 57.974 58.000 -0.045 0.000 1.450 275 F CB -0.101 38.833 39.000 -0.110 0.000 1.107 275 F HN -0.022 nan 8.300 nan 0.000 0.563 276 K N 0.650 121.120 120.400 0.118 0.000 3.653 276 K HA -0.174 4.167 4.320 0.036 0.000 0.275 276 K C -2.708 174.004 176.600 0.187 0.000 0.962 276 K CA -0.134 56.234 56.287 0.135 0.000 0.773 276 K CB -1.697 30.858 32.500 0.093 0.000 1.463 276 K HN 0.199 nan 8.250 nan 0.000 0.450 277 P HA 0.017 nan 4.420 nan 0.000 0.277 277 P C 0.812 178.343 177.300 0.384 0.000 1.240 277 P CA 0.090 63.330 63.100 0.233 0.000 0.798 277 P CB 1.255 33.042 31.700 0.146 0.000 0.979 278 G N 1.797 110.776 108.800 0.299 0.000 2.494 278 G HA2 0.002 3.984 3.960 0.036 0.000 0.216 278 G HA3 0.002 3.984 3.960 0.036 0.000 0.216 278 G C 0.371 175.504 174.900 0.388 0.000 1.140 278 G CA 0.277 45.545 45.100 0.280 0.000 0.801 278 G HN 0.680 nan 8.290 nan 0.000 0.536 279 K N -1.247 119.383 120.400 0.383 0.000 2.575 279 K HA 0.632 4.974 4.320 0.036 0.000 0.279 279 K C -1.455 175.354 176.600 0.347 0.000 0.969 279 K CA -1.134 55.352 56.287 0.331 0.000 0.868 279 K CB 1.872 34.490 32.500 0.197 0.000 1.457 279 K HN 0.272 nan 8.250 nan 0.000 0.426 280 F N -1.541 118.446 119.950 0.061 0.000 2.770 280 F HA 0.653 5.200 4.527 0.034 0.000 0.313 280 F C -1.756 174.036 175.800 -0.013 0.000 1.154 280 F CA -1.100 56.892 58.000 -0.014 0.000 0.923 280 F CB 0.990 39.909 39.000 -0.135 0.000 1.301 280 F HN 0.437 nan 8.300 nan 0.000 0.449 281 V N -0.545 119.430 119.914 0.102 0.000 2.914 281 V HA 0.990 5.132 4.120 0.036 0.000 0.314 281 V C -0.690 175.374 176.094 -0.049 0.000 1.084 281 V CA -0.216 61.994 62.300 -0.149 0.000 0.963 281 V CB 1.358 33.099 31.823 -0.136 0.000 1.025 281 V HN 1.397 nan 8.190 nan 0.000 0.432 282 T N -0.311 114.083 114.554 -0.267 0.000 2.893 282 T HA 0.844 5.215 4.350 0.036 0.000 0.291 282 T C -0.300 174.158 174.700 -0.402 0.000 1.028 282 T CA -0.037 61.937 62.100 -0.210 0.000 0.995 282 T CB 1.675 70.477 68.868 -0.110 0.000 1.051 282 T HN 1.642 nan 8.240 nan 0.000 0.470 283 T N 0.712 115.041 114.554 -0.376 0.000 2.881 283 T HA 0.680 5.052 4.350 0.036 0.000 0.290 283 T C -1.171 173.253 174.700 -0.461 0.000 1.000 283 T CA -0.881 60.912 62.100 -0.513 0.000 0.978 283 T CB 1.488 69.963 68.868 -0.654 0.000 0.997 283 T HN 0.752 nan 8.240 nan 0.000 0.443 284 L N 3.093 123.895 121.223 -0.701 0.000 2.409 284 L HA 0.791 5.152 4.340 0.036 0.000 0.272 284 L C -1.953 174.648 176.870 -0.449 0.000 0.980 284 L CA -0.975 53.563 54.840 -0.503 0.000 0.826 284 L CB 1.372 43.138 42.059 -0.488 0.000 1.268 284 L HN 0.813 nan 8.230 nan 0.000 0.407 285 F N 4.463 124.345 119.950 -0.112 0.000 2.458 285 F HA 0.775 5.323 4.527 0.035 0.000 0.336 285 F C -0.371 175.412 175.800 -0.029 0.000 1.114 285 F CA -0.595 57.413 58.000 0.015 0.000 0.987 285 F CB 2.195 41.163 39.000 -0.053 0.000 1.130 285 F HN 0.164 nan 8.300 nan 0.000 0.458 286 V N 3.874 123.929 119.914 0.236 0.000 2.668 286 V HA 0.325 4.466 4.120 0.036 0.000 0.304 286 V C -0.749 175.480 176.094 0.225 0.000 1.071 286 V CA -1.023 61.380 62.300 0.171 0.000 0.894 286 V CB 1.774 33.660 31.823 0.104 0.000 1.008 286 V HN 0.790 nan 8.190 nan 0.000 0.425 301 K N 2.029 122.485 120.400 0.093 0.000 2.363 301 K HA 0.292 4.633 4.320 0.036 0.000 0.215 301 K C -0.077 176.574 176.600 0.086 0.000 1.179 301 K CA 0.191 56.546 56.287 0.112 0.000 0.856 301 K CB 0.850 33.382 32.500 0.054 0.000 1.371 301 K HN 0.599 nan 8.250 nan 0.000 0.455 302 I N 3.425 123.980 120.570 -0.025 0.000 8.444 302 I HA -0.207 3.984 4.170 0.036 0.000 0.126 302 I C -0.900 175.270 176.117 0.088 0.000 1.836 302 I CA 0.854 62.114 61.300 -0.067 0.000 2.074 302 I CB -1.328 36.451 38.000 -0.368 0.000 3.795 302 I HN 0.493 nan 8.210 nan 0.000 0.181 303 E N 4.873 125.124 120.200 0.086 0.000 2.392 303 E HA 0.366 4.738 4.350 0.036 0.000 0.264 303 E C 1.312 177.993 176.600 0.135 0.000 1.024 303 E CA 0.628 57.083 56.400 0.090 0.000 0.903 303 E CB 0.600 30.322 29.700 0.037 0.000 0.963 303 E HN 0.936 nan 8.360 nan 0.000 0.432 304 G N 2.394 111.212 108.800 0.030 0.000 2.217 304 G HA2 -0.281 3.700 3.960 0.036 0.000 0.246 304 G HA3 -0.281 3.700 3.960 0.036 0.000 0.246 304 G C -0.162 174.524 174.900 -0.357 0.000 0.990 304 G CA -0.219 44.782 45.100 -0.164 0.000 0.627 304 G HN 0.411 nan 8.290 nan 0.000 0.522 305 F N 0.635 120.614 119.950 0.047 0.000 2.546 305 F HA 0.664 5.211 4.527 0.034 0.000 0.320 305 F C 0.331 176.222 175.800 0.151 0.000 1.076 305 F CA -0.955 57.103 58.000 0.097 0.000 0.928 305 F CB 2.016 41.067 39.000 0.085 0.000 1.189 305 F HN 0.018 nan 8.300 nan 0.000 0.465 306 K N 3.018 123.605 120.400 0.313 0.000 2.213 306 K HA 0.382 4.724 4.320 0.036 0.000 0.270 306 K C -0.354 176.331 176.600 0.141 0.000 1.002 306 K CA -0.719 55.679 56.287 0.185 0.000 0.868 306 K CB 1.006 33.554 32.500 0.079 0.000 1.093 306 K HN 0.722 nan 8.250 nan 0.000 0.454 307 R N 5.720 126.220 120.500 0.000 0.000 2.296 307 R HA 0.091 4.452 4.340 0.036 0.000 0.323 307 R C 0.648 176.763 176.300 -0.308 0.000 1.067 307 R CA -0.042 55.784 56.100 -0.455 0.000 0.946 307 R CB 0.334 30.334 30.300 -0.499 0.000 0.991 307 R HN 0.792 nan 8.270 nan 0.000 0.448 308 L N 2.512 123.534 121.223 -0.334 0.000 2.102 308 L HA 0.115 4.477 4.340 0.036 0.000 0.202 308 L C 0.367 177.137 176.870 -0.166 0.000 1.076 308 L CA 0.981 55.712 54.840 -0.182 0.000 0.761 308 L CB -0.006 41.978 42.059 -0.126 0.000 0.921 308 L HN 0.591 nan 8.230 nan 0.000 0.444 309 D N -1.978 118.283 120.400 -0.232 0.000 2.596 309 D HA 0.357 5.019 4.640 0.036 0.000 0.234 309 D C -1.637 174.540 176.300 -0.205 0.000 1.181 309 D CA -0.245 53.679 54.000 -0.126 0.000 0.856 309 D CB 3.248 44.077 40.800 0.050 0.000 1.498 309 D HN -0.099 nan 8.370 nan 0.000 0.446 310 C N 1.406 120.649 119.300 -0.096 0.000 2.716 310 C HA 0.453 4.934 4.460 0.036 0.000 0.366 310 C C -1.708 173.278 174.990 -0.008 0.000 1.073 310 C CA -0.167 58.783 59.018 -0.113 0.000 1.260 310 C CB 0.682 28.325 27.740 -0.162 0.000 1.755 310 C HN 0.555 nan 8.230 nan 0.000 0.475 311 Q N 3.777 123.607 119.800 0.050 0.000 2.289 311 Q HA 0.568 4.929 4.340 0.036 0.000 0.270 311 Q C -0.879 175.121 176.000 -0.001 0.000 1.038 311 Q CA -0.345 55.495 55.803 0.063 0.000 0.812 311 Q CB 2.607 31.431 28.738 0.144 0.000 1.300 311 Q HN 0.743 nan 8.270 nan 0.000 0.427 312 S N 0.717 116.397 115.700 -0.033 0.000 2.621 312 S HA 0.942 5.433 4.470 0.036 0.000 0.302 312 S C -1.059 173.506 174.600 -0.059 0.000 1.093 312 S CA -0.635 57.512 58.200 -0.089 0.000 1.017 312 S CB 1.742 64.880 63.200 -0.102 0.000 1.077 312 S HN 0.684 nan 8.310 nan 0.000 0.517 313 A N 1.775 124.514 122.820 -0.134 0.000 2.589 313 A HA 0.737 5.078 4.320 0.036 0.000 0.296 313 A C -1.515 175.793 177.584 -0.461 0.000 1.062 313 A CA -0.660 51.209 52.037 -0.279 0.000 0.686 313 A CB 1.136 19.919 19.000 -0.361 0.000 1.282 313 A HN 0.715 nan 8.150 nan 0.000 0.404 314 M N 2.868 122.220 119.600 -0.414 0.000 2.046 314 M HA 0.428 4.929 4.480 0.036 0.000 0.309 314 M C -0.982 175.190 176.300 -0.214 0.000 0.935 314 M CA -0.103 55.029 55.300 -0.281 0.000 0.915 314 M CB 0.781 33.326 32.600 -0.091 0.000 1.474 314 M HN 0.750 nan 8.290 nan 0.000 0.415 315 F N 0.905 120.961 119.950 0.177 0.000 2.451 315 F HA 0.302 4.850 4.527 0.035 0.000 0.174 315 F C 1.834 177.647 175.800 0.021 0.000 0.806 315 F CA -0.170 57.935 58.000 0.173 0.000 0.999 315 F CB -0.693 38.586 39.000 0.464 0.000 2.275 315 F HN 0.456 nan 8.300 nan 0.000 0.714 316 N N 0.196 118.883 118.700 -0.023 0.000 2.063 316 N HA -0.127 4.635 4.740 0.036 0.000 0.192 316 N C 0.789 176.127 175.510 -0.286 0.000 1.071 316 N CA 1.497 54.314 53.050 -0.389 0.000 0.858 316 N CB -0.541 37.403 38.487 -0.906 0.000 1.050 316 N HN 0.322 nan 8.380 nan 0.000 0.434 317 D N -0.118 120.015 120.400 -0.446 0.000 2.460 317 D HA 0.011 4.673 4.640 0.036 0.000 0.229 317 D C -0.614 175.854 176.300 0.280 0.000 1.170 317 D CA 0.015 54.004 54.000 -0.018 0.000 0.827 317 D CB 0.100 40.948 40.800 0.079 0.000 0.973 317 D HN 0.233 nan 8.370 nan 0.000 0.496 318 Y N 1.115 121.592 120.300 0.295 0.000 2.417 318 Y HA 0.275 4.846 4.550 0.036 0.000 0.336 318 Y C 0.346 176.373 175.900 0.212 0.000 0.961 318 Y CA -1.530 56.831 58.100 0.435 0.000 1.215 318 Y CB 0.190 39.156 38.460 0.843 0.000 1.120 318 Y HN -0.229 nan 8.280 nan 0.000 0.499 319 N N 3.639 122.537 118.700 0.329 0.000 2.434 319 N HA 0.306 5.068 4.740 0.036 0.000 0.272 319 N C -1.239 174.324 175.510 0.087 0.000 1.040 319 N CA -0.246 52.864 53.050 0.101 0.000 0.956 319 N CB 0.875 39.400 38.487 0.064 0.000 1.108 319 N HN 0.469 nan 8.380 nan 0.000 0.481 320 F N 2.085 121.861 119.950 -0.290 0.000 2.576 320 F HA 0.673 5.221 4.527 0.035 0.000 0.313 320 F C -1.269 174.335 175.800 -0.326 0.000 1.078 320 F CA -0.746 56.997 58.000 -0.428 0.000 0.921 320 F CB 1.363 40.050 39.000 -0.522 0.000 1.232 320 F HN 0.128 nan 8.300 nan 0.000 0.459 321 V N 6.158 125.127 119.914 -1.575 0.000 2.569 321 V HA 0.378 4.520 4.120 0.036 0.000 0.301 321 V C -1.338 173.986 176.094 -1.283 0.000 1.044 321 V CA -0.791 60.875 62.300 -1.056 0.000 0.874 321 V CB 1.581 33.066 31.823 -0.563 0.000 1.002 321 V HN 0.690 nan 8.190 nan 0.000 0.424 322 F N 3.564 123.010 119.950 -0.839 0.000 2.469 322 F HA 0.849 5.397 4.527 0.035 0.000 0.332 322 F C 0.014 175.629 175.800 -0.309 0.000 1.103 322 F CA 0.166 57.883 58.000 -0.470 0.000 0.979 322 F CB 2.103 41.085 39.000 -0.029 0.000 1.137 322 F HN 0.511 nan 8.300 nan 0.000 0.463 323 T N 3.440 117.328 114.554 -1.110 0.000 2.909 323 T HA 0.466 4.838 4.350 0.036 0.000 0.299 323 T C -1.381 172.626 174.700 -1.156 0.000 1.073 323 T CA -0.865 60.694 62.100 -0.902 0.000 0.999 323 T CB 1.612 70.177 68.868 -0.505 0.000 1.098 323 T HN 0.567 nan 8.240 nan 0.000 0.477 324 S N 1.481 116.605 115.700 -0.959 0.000 2.532 324 S HA 0.831 5.322 4.470 0.036 0.000 0.299 324 S C -1.634 172.473 174.600 -0.822 0.000 1.105 324 S CA -0.621 57.157 58.200 -0.702 0.000 1.018 324 S CB 0.262 63.270 63.200 -0.320 0.000 1.021 324 S HN 0.480 nan 8.310 nan 0.000 0.483 325 F N 1.985 121.552 119.950 -0.639 0.000 2.577 325 F HA 0.850 5.398 4.527 0.035 0.000 0.318 325 F C 0.330 175.960 175.800 -0.285 0.000 1.065 325 F CA -0.631 57.027 58.000 -0.570 0.000 0.929 325 F CB 2.306 40.630 39.000 -1.128 0.000 1.237 325 F HN 0.732 nan 8.300 nan 0.000 0.468 326 A N 2.157 125.107 122.820 0.216 0.000 2.515 326 A HA 0.647 4.988 4.320 0.036 0.000 0.298 326 A C -0.952 176.817 177.584 0.310 0.000 1.059 326 A CA -0.893 51.293 52.037 0.248 0.000 0.698 326 A CB 1.763 20.829 19.000 0.110 0.000 1.289 326 A HN 0.764 nan 8.150 nan 0.000 0.404 327 K N 0.000 120.509 120.400 0.181 0.000 2.780 327 K HA 0.000 4.341 4.320 0.036 0.000 0.191 327 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 327 K CB 0.000 32.382 32.500 -0.196 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543