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 1f1m_1_C DATA FIRST_RESID 40 DATA SEQUENCE PNLTEISKKI TESNAVVLAV KEVETLLTSI DELAKAIGKK IKSDVSLDNE DATA SEQUENCE ADHNGSLMSG AYLISTLITK KISAIKDSGE LKAEIEKAKK CSEEFTAKLK DATA SEQUENCE GEHTDLGKEG VTDDNAKKAI LKTNNDKTKG ADELEKLFES VKNLSKAAKE DATA SEQUENCE MLTNSVKELT SP 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.299 177.300 -0.001 0.000 1.155 40 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 40 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 41 N N 3.050 121.750 118.700 -0.001 0.000 2.434 41 N HA 0.001 4.741 4.740 0.000 0.000 0.268 41 N C 0.556 176.065 175.510 -0.001 0.000 1.256 41 N CA -0.106 52.944 53.050 -0.001 0.000 0.914 41 N CB 1.130 39.616 38.487 -0.001 0.000 1.088 41 N HN 0.468 nan 8.380 nan 0.000 0.478 42 L N 1.424 122.646 121.223 -0.001 0.000 2.650 42 L HA -0.010 4.330 4.340 0.000 0.000 0.235 42 L C 1.423 178.292 176.870 -0.001 0.000 1.149 42 L CA 0.283 55.122 54.840 -0.001 0.000 0.887 42 L CB -0.429 41.630 42.059 -0.001 0.000 1.021 42 L HN 0.553 nan 8.230 nan 0.000 0.441 43 T N -0.398 114.155 114.554 -0.001 0.000 2.866 43 T HA -0.101 4.249 4.350 0.000 0.000 0.250 43 T C 1.714 176.413 174.700 -0.002 0.000 1.033 43 T CA 1.219 63.318 62.100 -0.001 0.000 1.145 43 T CB 0.069 68.937 68.868 -0.001 0.000 0.866 43 T HN 0.538 nan 8.240 nan 0.000 0.434 44 E N 1.211 121.410 120.200 -0.002 0.000 2.204 44 E HA -0.074 4.276 4.350 0.000 0.000 0.194 44 E C 1.854 178.453 176.600 -0.002 0.000 0.989 44 E CA 0.784 57.183 56.400 -0.002 0.000 0.824 44 E CB -0.305 29.394 29.700 -0.002 0.000 0.756 44 E HN 0.290 nan 8.360 nan 0.000 0.477 45 I N 2.431 123.000 120.570 -0.002 0.000 2.141 45 I HA -0.228 3.942 4.170 0.000 0.000 0.236 45 I C 2.816 178.932 176.117 -0.002 0.000 1.071 45 I CA 1.679 62.977 61.300 -0.002 0.000 1.345 45 I CB -1.650 36.349 38.000 -0.002 0.000 1.066 45 I HN 0.331 nan 8.210 nan 0.000 0.406 46 S N 1.012 116.711 115.700 -0.002 0.000 2.387 46 S HA -0.277 4.193 4.470 0.000 0.000 0.230 46 S C 2.053 176.652 174.600 -0.002 0.000 1.035 46 S CA 1.617 59.816 58.200 -0.002 0.000 1.014 46 S CB -0.563 62.636 63.200 -0.001 0.000 0.836 46 S HN 0.445 nan 8.310 nan 0.000 0.466 47 K N 1.449 121.848 120.400 -0.002 0.000 2.062 47 K HA -0.036 4.284 4.320 0.000 0.000 0.205 47 K C 2.412 179.010 176.600 -0.002 0.000 1.051 47 K CA 1.282 57.568 56.287 -0.002 0.000 0.941 47 K CB -0.238 32.261 32.500 -0.002 0.000 0.719 47 K HN 0.450 nan 8.250 nan 0.000 0.440 48 K N 0.762 121.160 120.400 -0.003 0.000 2.097 48 K HA -0.084 4.236 4.320 0.000 0.000 0.205 48 K C 2.029 178.627 176.600 -0.003 0.000 1.050 48 K CA 1.189 57.474 56.287 -0.003 0.000 0.938 48 K CB -0.030 32.468 32.500 -0.003 0.000 0.718 48 K HN 0.155 nan 8.250 nan 0.000 0.442 49 I N 0.512 121.080 120.570 -0.003 0.000 2.252 49 I HA -0.248 3.922 4.170 0.000 0.000 0.245 49 I C 2.075 178.190 176.117 -0.003 0.000 1.102 49 I CA 1.310 62.608 61.300 -0.003 0.000 1.385 49 I CB -0.416 37.583 38.000 -0.003 0.000 1.064 49 I HN 0.214 nan 8.210 nan 0.000 0.414 50 T N 0.322 114.874 114.554 -0.003 0.000 2.746 50 T HA -0.182 4.168 4.350 0.000 0.000 0.267 50 T C 1.732 176.431 174.700 -0.003 0.000 1.039 50 T CA 1.429 63.527 62.100 -0.002 0.000 1.142 50 T CB -0.258 68.608 68.868 -0.002 0.000 0.866 50 T HN 0.423 nan 8.240 nan 0.000 0.444 51 E N 0.831 121.029 120.200 -0.003 0.000 2.106 51 E HA -0.050 4.300 4.350 0.000 0.000 0.192 51 E C 2.565 179.163 176.600 -0.004 0.000 0.984 51 E CA 0.986 57.383 56.400 -0.004 0.000 0.806 51 E CB -0.095 29.603 29.700 -0.004 0.000 0.750 51 E HN 0.315 nan 8.360 nan 0.000 0.458 52 S N 0.851 116.548 115.700 -0.005 0.000 2.368 52 S HA -0.140 4.330 4.470 0.000 0.000 0.224 52 S C 1.771 176.367 174.600 -0.006 0.000 1.029 52 S CA 0.773 58.970 58.200 -0.006 0.000 0.988 52 S CB -0.300 62.897 63.200 -0.006 0.000 0.838 52 S HN 0.319 nan 8.310 nan 0.000 0.462 53 N N 1.056 119.753 118.700 -0.005 0.000 2.166 53 N HA -0.126 4.614 4.740 0.000 0.000 0.186 53 N C 1.852 177.359 175.510 -0.004 0.000 1.019 53 N CA 0.946 53.994 53.050 -0.004 0.000 0.856 53 N CB -0.186 38.299 38.487 -0.003 0.000 0.993 53 N HN 0.387 nan 8.380 nan 0.000 0.426 54 A N 0.653 123.471 122.820 -0.004 0.000 1.908 54 A HA -0.099 4.221 4.320 0.000 0.000 0.218 54 A C 2.353 179.934 177.584 -0.005 0.000 1.181 54 A CA 1.276 53.310 52.037 -0.004 0.000 0.627 54 A CB -0.760 18.238 19.000 -0.003 0.000 0.818 54 A HN 0.198 nan 8.150 nan 0.000 0.445 55 V N -0.400 119.510 119.914 -0.006 0.000 2.295 55 V HA -0.223 3.897 4.120 0.000 0.000 0.246 55 V C 2.554 178.643 176.094 -0.009 0.000 1.049 55 V CA 1.957 64.253 62.300 -0.008 0.000 1.024 55 V CB -0.814 31.004 31.823 -0.009 0.000 0.648 55 V HN 0.369 nan 8.190 nan 0.000 0.447 56 V N -0.259 119.650 119.914 -0.009 0.000 2.407 56 V HA -0.243 3.877 4.120 0.000 0.000 0.248 56 V C 2.259 178.348 176.094 -0.007 0.000 1.055 56 V CA 1.814 64.108 62.300 -0.009 0.000 1.049 56 V CB -0.517 31.301 31.823 -0.008 0.000 0.662 56 V HN 0.442 nan 8.190 nan 0.000 0.455 57 L N -0.208 121.012 121.223 -0.005 0.000 2.072 57 L HA -0.070 4.270 4.340 0.000 0.000 0.205 57 L C 2.736 179.604 176.870 -0.003 0.000 1.079 57 L CA 1.343 56.181 54.840 -0.003 0.000 0.752 57 L CB -0.751 41.307 42.059 -0.002 0.000 0.906 57 L HN 0.350 nan 8.230 nan 0.000 0.436 58 A N -0.225 122.593 122.820 -0.004 0.000 1.902 58 A HA -0.153 4.167 4.320 0.000 0.000 0.217 58 A C 2.284 179.865 177.584 -0.005 0.000 1.181 58 A CA 1.761 53.795 52.037 -0.004 0.000 0.623 58 A CB -0.770 18.227 19.000 -0.005 0.000 0.818 58 A HN 0.206 nan 8.150 nan 0.000 0.443 59 V N 0.100 120.009 119.914 -0.009 0.000 2.427 59 V HA -0.198 3.922 4.120 0.000 0.000 0.248 59 V C 2.516 178.605 176.094 -0.009 0.000 1.051 59 V CA 2.261 64.554 62.300 -0.013 0.000 1.048 59 V CB -0.590 31.221 31.823 -0.020 0.000 0.666 59 V HN 0.596 nan 8.190 nan 0.000 0.456 60 K N 0.857 121.254 120.400 -0.005 0.000 2.103 60 K HA -0.192 4.128 4.320 0.000 0.000 0.207 60 K C 1.971 178.574 176.600 0.005 0.000 1.048 60 K CA 1.633 57.920 56.287 0.000 0.000 0.930 60 K CB -0.299 32.202 32.500 0.001 0.000 0.716 60 K HN 0.584 nan 8.250 nan 0.000 0.444 61 E N -0.535 119.667 120.200 0.003 0.000 2.077 61 E HA -0.149 4.201 4.350 0.000 0.000 0.193 61 E C 1.920 178.525 176.600 0.008 0.000 0.989 61 E CA 1.437 57.841 56.400 0.006 0.000 0.800 61 E CB -0.041 29.661 29.700 0.003 0.000 0.746 61 E HN 0.064 nan 8.360 nan 0.000 0.452 62 V N 1.374 121.291 119.914 0.005 0.000 2.343 62 V HA -0.266 3.854 4.120 0.000 0.000 0.247 62 V C 2.348 178.451 176.094 0.014 0.000 1.051 62 V CA 2.086 64.390 62.300 0.006 0.000 1.036 62 V CB -0.429 31.392 31.823 -0.002 0.000 0.654 62 V HN 0.288 nan 8.190 nan 0.000 0.451 63 E N -0.177 120.031 120.200 0.013 0.000 2.106 63 E HA -0.196 4.154 4.350 0.000 0.000 0.192 63 E C 2.145 178.772 176.600 0.045 0.000 0.984 63 E CA 1.667 58.087 56.400 0.032 0.000 0.806 63 E CB -0.060 29.654 29.700 0.022 0.000 0.750 63 E HN 0.622 nan 8.360 nan 0.000 0.458 64 T N 1.026 115.598 114.554 0.029 0.000 2.904 64 T HA -0.046 4.304 4.350 0.000 0.000 0.267 64 T C 1.774 176.490 174.700 0.026 0.000 1.059 64 T CA 0.646 62.762 62.100 0.027 0.000 1.137 64 T CB -0.048 68.831 68.868 0.019 0.000 0.879 64 T HN 0.161 nan 8.240 nan 0.000 0.467 65 L N 0.349 121.587 121.223 0.025 0.000 2.141 65 L HA 0.028 4.368 4.340 0.000 0.000 0.209 65 L C 2.326 179.214 176.870 0.031 0.000 1.094 65 L CA 0.895 55.751 54.840 0.026 0.000 0.763 65 L CB -0.481 41.593 42.059 0.025 0.000 0.908 65 L HN 0.265 nan 8.230 nan 0.000 0.437 66 L N -0.971 120.272 121.223 0.033 0.000 2.109 66 L HA -0.148 4.192 4.340 0.000 0.000 0.207 66 L C 2.554 179.434 176.870 0.017 0.000 1.086 66 L CA 1.144 56.001 54.840 0.028 0.000 0.760 66 L CB -0.571 41.529 42.059 0.068 0.000 0.910 66 L HN 0.219 nan 8.230 nan 0.000 0.437 67 T N -0.834 113.736 114.554 0.027 0.000 2.788 67 T HA -0.166 4.184 4.350 0.000 0.000 0.268 67 T C 2.108 176.812 174.700 0.005 0.000 1.044 67 T CA 1.584 63.691 62.100 0.011 0.000 1.139 67 T CB -0.173 68.707 68.868 0.021 0.000 0.867 67 T HN 0.536 nan 8.240 nan 0.000 0.454 68 S N 1.401 117.111 115.700 0.016 0.000 2.383 68 S HA -0.016 4.455 4.470 0.000 0.000 0.227 68 S C 2.068 176.682 174.600 0.023 0.000 1.026 68 S CA 0.727 58.938 58.200 0.019 0.000 0.981 68 S CB -0.736 62.478 63.200 0.024 0.000 0.818 68 S HN 0.513 nan 8.310 nan 0.000 0.472 69 I N 2.074 122.660 120.570 0.028 0.000 2.315 69 I HA -0.125 4.045 4.170 0.000 0.000 0.248 69 I C 1.941 178.069 176.117 0.017 0.000 1.117 69 I CA 1.325 62.651 61.300 0.042 0.000 1.404 69 I CB -0.421 37.614 38.000 0.058 0.000 1.071 69 I HN 0.228 nan 8.210 nan 0.000 0.419 70 D N 0.498 120.890 120.400 -0.014 0.000 2.219 70 D HA -0.187 4.453 4.640 0.000 0.000 0.205 70 D C 2.027 178.317 176.300 -0.017 0.000 0.970 70 D CA 0.999 54.978 54.000 -0.035 0.000 0.851 70 D CB -0.057 40.700 40.800 -0.071 0.000 0.943 70 D HN 0.237 nan 8.370 nan 0.000 0.488 71 E N 0.353 120.550 120.200 -0.005 0.000 2.152 71 E HA -0.000 4.350 4.350 0.000 0.000 0.192 71 E C 2.181 178.787 176.600 0.011 0.000 0.983 71 E CA 0.321 56.722 56.400 0.001 0.000 0.818 71 E CB -0.167 29.536 29.700 0.005 0.000 0.758 71 E HN 0.233 nan 8.360 nan 0.000 0.467 72 L N -0.302 120.934 121.223 0.021 0.000 2.093 72 L HA -0.106 4.234 4.340 0.000 0.000 0.208 72 L C 2.393 179.280 176.870 0.029 0.000 1.085 72 L CA 1.039 55.897 54.840 0.031 0.000 0.755 72 L CB -0.588 41.500 42.059 0.048 0.000 0.904 72 L HN 0.173 nan 8.230 nan 0.000 0.435 73 A N 0.234 123.069 122.820 0.025 0.000 1.978 73 A HA -0.214 4.106 4.320 0.000 0.000 0.220 73 A C 2.215 179.806 177.584 0.012 0.000 1.170 73 A CA 1.543 53.592 52.037 0.021 0.000 0.636 73 A CB -0.336 18.670 19.000 0.010 0.000 0.810 73 A HN 0.355 nan 8.150 nan 0.000 0.448 74 K N -0.519 119.885 120.400 0.006 0.000 2.439 74 K HA 0.135 4.455 4.320 0.000 0.000 0.197 74 K C 1.548 178.154 176.600 0.009 0.000 1.041 74 K CA 0.660 56.949 56.287 0.004 0.000 0.970 74 K CB -0.080 32.419 32.500 -0.001 0.000 0.773 74 K HN 0.435 nan 8.250 nan 0.000 0.479 75 A N 0.956 123.786 122.820 0.015 0.000 2.308 75 A HA 0.171 4.491 4.320 0.000 0.000 0.217 75 A C 0.654 178.252 177.584 0.023 0.000 1.216 75 A CA -0.324 51.724 52.037 0.019 0.000 0.864 75 A CB -0.074 18.939 19.000 0.022 0.000 0.902 75 A HN 0.103 nan 8.150 nan 0.000 0.499 76 I N 0.748 121.332 120.570 0.023 0.000 2.662 76 I HA 0.171 4.341 4.170 0.000 0.000 0.285 76 I C 1.537 177.667 176.117 0.023 0.000 1.161 76 I CA 1.340 62.654 61.300 0.024 0.000 1.415 76 I CB 0.215 38.227 38.000 0.021 0.000 1.385 76 I HN 0.467 nan 8.210 nan 0.000 0.552 77 G N 4.559 113.377 108.800 0.029 0.000 2.153 77 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 77 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 77 G C 0.151 175.071 174.900 0.033 0.000 0.994 77 G CA -0.123 44.995 45.100 0.031 0.000 0.698 77 G HN 0.524 nan 8.290 nan 0.000 0.521 78 K N -0.037 120.382 120.400 0.032 0.000 2.295 78 K HA 0.737 5.057 4.320 0.000 0.000 0.239 78 K C 0.241 176.857 176.600 0.026 0.000 0.991 78 K CA -0.559 55.743 56.287 0.026 0.000 0.845 78 K CB 2.162 34.673 32.500 0.019 0.000 1.197 78 K HN 0.604 nan 8.250 nan 0.000 0.441 79 K N -0.016 120.395 120.400 0.019 0.000 2.532 79 K HA 0.466 4.786 4.320 0.000 0.000 0.265 79 K C -0.562 176.043 176.600 0.008 0.000 0.948 79 K CA -0.768 55.526 56.287 0.013 0.000 0.842 79 K CB 1.127 33.633 32.500 0.009 0.000 1.392 79 K HN 0.384 nan 8.250 nan 0.000 0.436 80 I N 2.621 123.195 120.570 0.006 0.000 2.692 80 I HA 0.075 4.245 4.170 0.000 0.000 0.284 80 I C 0.199 176.318 176.117 0.002 0.000 1.159 80 I CA 0.157 61.459 61.300 0.004 0.000 1.423 80 I CB 0.569 38.571 38.000 0.003 0.000 1.380 80 I HN 0.748 nan 8.210 nan 0.000 0.580 81 K N 2.244 122.645 120.400 0.002 0.000 2.399 81 K HA 0.401 4.721 4.320 0.000 0.000 0.260 81 K C -0.552 176.049 176.600 0.001 0.000 1.049 81 K CA -0.855 55.432 56.287 0.002 0.000 0.890 81 K CB 1.340 33.841 32.500 0.002 0.000 1.430 81 K HN 0.240 nan 8.250 nan 0.000 0.459 82 S N 0.762 116.463 115.700 0.001 0.000 4.183 82 S HA 0.075 4.545 4.470 0.000 0.000 0.195 82 S C -1.016 173.585 174.600 0.001 0.000 1.421 82 S CA -0.155 58.045 58.200 0.001 0.000 0.920 82 S CB -1.448 61.752 63.200 0.000 0.000 1.525 82 S HN 0.577 nan 8.310 nan 0.000 0.447 83 D N 0.587 120.988 120.400 0.002 0.000 2.692 83 D HA 0.118 4.758 4.640 0.000 0.000 0.290 83 D C 0.858 177.160 176.300 0.002 0.000 1.281 83 D CA -0.541 53.460 54.000 0.002 0.000 0.804 83 D CB 1.304 42.105 40.800 0.002 0.000 1.331 83 D HN 0.105 nan 8.370 nan 0.000 0.432 84 V N 0.469 120.384 119.914 0.002 0.000 2.379 84 V HA -0.042 4.078 4.120 0.000 0.000 0.245 84 V C 1.451 177.547 176.094 0.003 0.000 1.044 84 V CA 1.321 63.622 62.300 0.002 0.000 1.036 84 V CB -0.194 31.630 31.823 0.002 0.000 0.664 84 V HN 0.474 nan 8.190 nan 0.000 0.453 85 S N -0.415 115.287 115.700 0.002 0.000 2.601 85 S HA 0.444 4.914 4.470 0.000 0.000 0.271 85 S C -0.364 174.238 174.600 0.004 0.000 1.305 85 S CA -0.563 57.639 58.200 0.003 0.000 1.022 85 S CB 0.402 63.603 63.200 0.002 0.000 0.940 85 S HN 0.271 nan 8.310 nan 0.000 0.525 86 L N 3.065 124.291 121.223 0.005 0.000 2.399 86 L HA 0.427 4.767 4.340 0.000 0.000 0.266 86 L C 0.804 177.679 176.870 0.007 0.000 1.114 86 L CA -0.601 54.243 54.840 0.007 0.000 0.804 86 L CB 0.706 42.770 42.059 0.008 0.000 1.146 86 L HN 0.698 nan 8.230 nan 0.000 0.451 87 D N 0.598 121.003 120.400 0.008 0.000 2.437 87 D HA 0.160 4.800 4.640 0.000 0.000 0.259 87 D C -0.757 175.551 176.300 0.013 0.000 1.118 87 D CA -0.511 53.494 54.000 0.009 0.000 1.017 87 D CB 1.177 41.982 40.800 0.007 0.000 1.120 87 D HN 0.402 nan 8.370 nan 0.000 0.541 88 N N 1.205 119.914 118.700 0.014 0.000 2.518 88 N HA 0.236 4.976 4.740 0.000 0.000 0.283 88 N C -0.775 174.752 175.510 0.028 0.000 1.119 88 N CA 0.053 53.114 53.050 0.020 0.000 0.983 88 N CB 1.430 39.927 38.487 0.017 0.000 1.139 88 N HN 0.376 nan 8.380 nan 0.000 0.465 89 E N 0.816 121.040 120.200 0.041 0.000 2.712 89 E HA 0.368 4.718 4.350 0.000 0.000 0.372 89 E C -1.587 175.068 176.600 0.093 0.000 1.058 89 E CA -0.392 56.050 56.400 0.069 0.000 0.747 89 E CB 0.327 30.062 29.700 0.058 0.000 1.596 89 E HN 0.619 nan 8.360 nan 0.000 0.380 90 A N 2.742 125.608 122.820 0.076 0.000 2.322 90 A HA 0.574 4.894 4.320 0.000 0.000 0.269 90 A C -0.053 177.525 177.584 -0.010 0.000 1.094 90 A CA 0.310 52.369 52.037 0.037 0.000 0.807 90 A CB 0.311 19.317 19.000 0.009 0.000 1.047 90 A HN 0.634 nan 8.150 nan 0.000 0.487 91 D N 0.271 120.626 120.400 -0.075 0.000 2.835 91 D HA -0.120 4.520 4.640 0.000 0.000 0.230 91 D C -0.354 175.685 176.300 -0.435 0.000 1.130 91 D CA 1.519 55.392 54.000 -0.212 0.000 0.738 91 D CB -1.542 39.111 40.800 -0.243 0.000 1.090 91 D HN 0.693 nan 8.370 nan 0.000 0.433 92 H N -0.347 118.724 119.070 0.002 0.000 2.901 92 H HA 0.154 4.710 4.556 0.000 0.000 0.227 92 H C 0.701 176.033 175.328 0.006 0.000 1.390 92 H CA -0.425 55.624 56.048 0.003 0.000 1.120 92 H CB 0.209 29.973 29.762 0.003 0.000 2.131 92 H HN 0.082 nan 8.280 nan 0.000 0.549 93 N N 0.431 119.173 118.700 0.069 0.000 2.314 93 N HA -0.017 4.723 4.740 0.000 0.000 0.200 93 N C 1.898 177.436 175.510 0.046 0.000 1.135 93 N CA 0.291 53.373 53.050 0.054 0.000 0.835 93 N CB 0.777 39.283 38.487 0.032 0.000 0.989 93 N HN 0.463 nan 8.380 nan 0.000 0.478 94 G N 1.854 110.683 108.800 0.049 0.000 2.480 94 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 94 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 94 G C 1.709 176.631 174.900 0.036 0.000 1.200 94 G CA 1.432 46.553 45.100 0.035 0.000 0.782 94 G HN 0.466 nan 8.290 nan 0.000 0.554 95 S N 0.507 116.232 115.700 0.043 0.000 2.382 95 S HA -0.079 4.391 4.470 0.000 0.000 0.228 95 S C 2.308 176.935 174.600 0.046 0.000 1.027 95 S CA 1.403 59.627 58.200 0.039 0.000 0.991 95 S CB -0.416 62.805 63.200 0.034 0.000 0.823 95 S HN 0.222 nan 8.310 nan 0.000 0.469 96 L N 0.536 121.787 121.223 0.047 0.000 2.046 96 L HA 0.131 4.471 4.340 0.000 0.000 0.208 96 L C 2.506 179.412 176.870 0.060 0.000 1.077 96 L CA 1.849 56.719 54.840 0.050 0.000 0.747 96 L CB -0.775 41.312 42.059 0.047 0.000 0.896 96 L HN 0.259 nan 8.230 nan 0.000 0.432 97 M N -1.038 118.595 119.600 0.056 0.000 2.159 97 M HA -0.144 4.336 4.480 0.000 0.000 0.263 97 M C 2.347 178.697 176.300 0.084 0.000 1.063 97 M CA 1.615 56.952 55.300 0.062 0.000 1.110 97 M CB -0.537 32.085 32.600 0.036 0.000 1.374 97 M HN 0.263 nan 8.290 nan 0.000 0.411 98 S N -0.267 115.476 115.700 0.072 0.000 2.382 98 S HA -0.053 4.417 4.470 0.000 0.000 0.228 98 S C 1.984 176.674 174.600 0.150 0.000 1.027 98 S CA 1.234 59.496 58.200 0.103 0.000 0.991 98 S CB -0.974 62.262 63.200 0.060 0.000 0.823 98 S HN 0.687 nan 8.310 nan 0.000 0.469 99 G N 1.420 110.280 108.800 0.100 0.000 2.418 99 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 99 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 99 G C 1.569 176.524 174.900 0.091 0.000 1.158 99 G CA 0.866 46.017 45.100 0.085 0.000 0.771 99 G HN 0.571 nan 8.290 nan 0.000 0.545 100 A N -0.012 122.872 122.820 0.106 0.000 1.933 100 A HA -0.059 4.261 4.320 0.000 0.000 0.218 100 A C 2.192 179.845 177.584 0.114 0.000 1.175 100 A CA 1.780 53.891 52.037 0.124 0.000 0.628 100 A CB -0.666 18.423 19.000 0.147 0.000 0.814 100 A HN 0.524 nan 8.150 nan 0.000 0.444 101 Y N 0.549 120.845 120.300 -0.006 0.000 2.145 101 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 101 Y C 1.927 177.816 175.900 -0.018 0.000 1.145 101 Y CA 1.849 59.913 58.100 -0.060 0.000 1.148 101 Y CB -0.373 38.047 38.460 -0.066 0.000 0.981 101 Y HN 0.202 nan 8.280 nan 0.000 0.507 102 L N -0.232 120.926 121.223 -0.108 0.000 2.083 102 L HA -0.237 4.103 4.340 0.000 0.000 0.209 102 L C 2.455 179.239 176.870 -0.143 0.000 1.083 102 L CA 1.470 56.206 54.840 -0.172 0.000 0.752 102 L CB -0.556 41.506 42.059 0.005 0.000 0.899 102 L HN 0.323 nan 8.230 nan 0.000 0.433 103 I N -0.353 120.186 120.570 -0.052 0.000 2.394 103 I HA -0.268 3.903 4.170 0.000 0.000 0.251 103 I C 2.786 178.899 176.117 -0.007 0.000 1.136 103 I CA 1.405 62.700 61.300 -0.008 0.000 1.425 103 I CB -0.201 37.825 38.000 0.043 0.000 1.079 103 I HN 0.354 nan 8.210 nan 0.000 0.425 104 S N 0.226 115.912 115.700 -0.023 0.000 2.383 104 S HA -0.196 4.274 4.470 0.000 0.000 0.227 104 S C 2.120 176.676 174.600 -0.073 0.000 1.026 104 S CA 1.620 59.847 58.200 0.045 0.000 0.981 104 S CB -1.021 62.183 63.200 0.006 0.000 0.818 104 S HN 0.581 nan 8.310 nan 0.000 0.472 105 T N -0.064 114.349 114.554 -0.235 0.000 2.904 105 T HA 0.091 4.441 4.350 0.000 0.000 0.267 105 T C 1.701 176.346 174.700 -0.091 0.000 1.059 105 T CA 0.941 62.924 62.100 -0.196 0.000 1.137 105 T CB -0.605 68.090 68.868 -0.287 0.000 0.879 105 T HN 0.282 nan 8.240 nan 0.000 0.467 106 L N 0.736 121.916 121.223 -0.072 0.000 2.156 106 L HA 0.317 4.658 4.340 0.000 0.000 0.208 106 L C 2.258 179.121 176.870 -0.011 0.000 1.095 106 L CA 1.104 55.925 54.840 -0.033 0.000 0.770 106 L CB -0.662 41.383 42.059 -0.023 0.000 0.914 106 L HN 0.296 nan 8.230 nan 0.000 0.439 107 I N -0.939 119.633 120.570 0.002 0.000 2.226 107 I HA -0.321 3.850 4.170 0.000 0.000 0.245 107 I C 2.129 178.254 176.117 0.013 0.000 1.100 107 I CA 1.723 63.034 61.300 0.018 0.000 1.374 107 I CB -0.581 37.447 38.000 0.047 0.000 1.057 107 I HN 0.269 nan 8.210 nan 0.000 0.413 108 T N 0.483 115.043 114.554 0.010 0.000 2.777 108 T HA -0.165 4.185 4.350 0.000 0.000 0.266 108 T C 1.875 176.575 174.700 0.000 0.000 1.040 108 T CA 1.209 63.314 62.100 0.008 0.000 1.141 108 T CB -0.131 68.740 68.868 0.004 0.000 0.868 108 T HN 0.306 nan 8.240 nan 0.000 0.444 109 K N 0.731 121.127 120.400 -0.007 0.000 2.097 109 K HA -0.021 4.299 4.320 0.000 0.000 0.206 109 K C 2.399 178.997 176.600 -0.003 0.000 1.049 109 K CA 0.791 57.074 56.287 -0.007 0.000 0.933 109 K CB 0.030 32.523 32.500 -0.011 0.000 0.717 109 K HN 0.082 nan 8.250 nan 0.000 0.442 110 K N 0.851 121.250 120.400 -0.002 0.000 2.155 110 K HA -0.015 4.305 4.320 0.000 0.000 0.203 110 K C 2.016 178.615 176.600 -0.001 0.000 1.052 110 K CA 0.991 57.277 56.287 -0.001 0.000 0.948 110 K CB -0.099 32.401 32.500 0.001 0.000 0.728 110 K HN 0.208 nan 8.250 nan 0.000 0.448 111 I N 0.807 121.377 120.570 -0.000 0.000 2.315 111 I HA -0.202 3.968 4.170 0.000 0.000 0.248 111 I C 1.848 177.963 176.117 -0.002 0.000 1.117 111 I CA 0.925 62.223 61.300 -0.002 0.000 1.404 111 I CB -0.143 37.857 38.000 -0.000 0.000 1.071 111 I HN -0.032 nan 8.210 nan 0.000 0.419 112 S N 0.657 116.357 115.700 -0.001 0.000 2.481 112 S HA 0.026 4.496 4.470 0.000 0.000 0.231 112 S C 2.010 176.609 174.600 -0.002 0.000 0.996 112 S CA 0.928 59.127 58.200 -0.001 0.000 0.942 112 S CB -0.057 63.143 63.200 -0.000 0.000 0.768 112 S HN 0.509 nan 8.310 nan 0.000 0.520 113 A N 0.885 123.704 122.820 -0.002 0.000 2.169 113 A HA 0.289 4.609 4.320 0.000 0.000 0.212 113 A C 0.755 178.337 177.584 -0.003 0.000 1.153 113 A CA -0.011 52.025 52.037 -0.002 0.000 0.756 113 A CB -0.338 18.661 19.000 -0.002 0.000 0.813 113 A HN 0.439 nan 8.150 nan 0.000 0.471 114 I N 1.262 121.829 120.570 -0.004 0.000 2.517 114 I HA 0.005 4.175 4.170 0.000 0.000 0.285 114 I C -0.072 176.042 176.117 -0.005 0.000 1.106 114 I CA 0.183 61.480 61.300 -0.005 0.000 1.402 114 I CB 0.710 38.706 38.000 -0.007 0.000 1.399 114 I HN 0.139 nan 8.210 nan 0.000 0.535 115 K N 5.369 125.766 120.400 -0.005 0.000 2.273 115 K HA 0.192 4.512 4.320 0.000 0.000 0.287 115 K C -0.723 175.874 176.600 -0.005 0.000 1.089 115 K CA -0.392 55.892 56.287 -0.004 0.000 0.909 115 K CB 0.467 32.965 32.500 -0.003 0.000 1.123 115 K HN 0.441 nan 8.250 nan 0.000 0.473 116 D N 0.958 121.355 120.400 -0.005 0.000 2.192 116 D HA 0.065 4.705 4.640 0.000 0.000 0.246 116 D C 0.829 177.126 176.300 -0.005 0.000 1.042 116 D CA -0.520 53.476 54.000 -0.006 0.000 0.847 116 D CB 1.306 42.102 40.800 -0.007 0.000 1.186 116 D HN 0.353 nan 8.370 nan 0.000 0.461 117 S N 2.114 117.811 115.700 -0.005 0.000 2.496 117 S HA 0.273 4.743 4.470 0.000 0.000 0.224 117 S C 1.573 176.170 174.600 -0.005 0.000 0.996 117 S CA 0.392 58.589 58.200 -0.005 0.000 0.927 117 S CB 0.373 63.570 63.200 -0.005 0.000 0.774 117 S HN 0.884 nan 8.310 nan 0.000 0.524 118 G N 0.876 109.673 108.800 -0.005 0.000 2.318 118 G HA2 -0.156 3.804 3.960 0.000 0.000 0.172 118 G HA3 -0.156 3.804 3.960 0.000 0.000 0.172 118 G C 0.574 175.470 174.900 -0.006 0.000 1.002 118 G CA 0.144 45.241 45.100 -0.005 0.000 0.697 118 G HN 0.465 nan 8.290 nan 0.000 0.483 119 E N -0.147 120.049 120.200 -0.007 0.000 2.216 119 E HA 0.203 4.553 4.350 0.000 0.000 0.192 119 E C 1.697 178.291 176.600 -0.010 0.000 0.988 119 E CA 0.695 57.090 56.400 -0.008 0.000 0.834 119 E CB 0.077 29.772 29.700 -0.008 0.000 0.772 119 E HN 0.527 nan 8.360 nan 0.000 0.479 120 L N 0.666 121.883 121.223 -0.011 0.000 2.910 120 L HA 0.206 4.546 4.340 0.000 0.000 0.252 120 L C 1.837 178.700 176.870 -0.012 0.000 1.195 120 L CA -0.201 54.630 54.840 -0.013 0.000 1.003 120 L CB 0.194 42.244 42.059 -0.015 0.000 1.328 120 L HN -0.035 nan 8.230 nan 0.000 0.540 121 K N 1.641 122.035 120.400 -0.010 0.000 2.044 121 K HA -0.248 4.072 4.320 0.000 0.000 0.210 121 K C 2.094 178.688 176.600 -0.009 0.000 1.049 121 K CA 1.932 58.215 56.287 -0.008 0.000 0.927 121 K CB 0.033 32.529 32.500 -0.006 0.000 0.713 121 K HN 0.380 nan 8.250 nan 0.000 0.443 122 A N 0.924 123.739 122.820 -0.010 0.000 1.873 122 A HA -0.163 4.157 4.320 0.000 0.000 0.215 122 A C 1.890 179.466 177.584 -0.014 0.000 1.186 122 A CA 1.783 53.814 52.037 -0.010 0.000 0.616 122 A CB -0.518 18.476 19.000 -0.011 0.000 0.823 122 A HN 0.393 nan 8.150 nan 0.000 0.442 123 E N 0.249 120.438 120.200 -0.018 0.000 2.058 123 E HA -0.143 4.207 4.350 0.000 0.000 0.194 123 E C 1.812 178.398 176.600 -0.023 0.000 0.997 123 E CA 1.342 57.727 56.400 -0.024 0.000 0.801 123 E CB -0.402 29.281 29.700 -0.029 0.000 0.746 123 E HN 0.699 nan 8.360 nan 0.000 0.450 124 I N 0.516 121.075 120.570 -0.018 0.000 2.226 124 I HA -0.248 3.922 4.170 0.000 0.000 0.245 124 I C 2.489 178.600 176.117 -0.009 0.000 1.100 124 I CA 1.240 62.531 61.300 -0.014 0.000 1.374 124 I CB -0.237 37.756 38.000 -0.011 0.000 1.057 124 I HN 0.162 nan 8.210 nan 0.000 0.413 125 E N 1.393 121.589 120.200 -0.007 0.000 2.110 125 E HA -0.274 4.076 4.350 0.000 0.000 0.193 125 E C 2.251 178.850 176.600 -0.002 0.000 0.988 125 E CA 1.209 57.607 56.400 -0.003 0.000 0.804 125 E CB 0.080 29.779 29.700 -0.003 0.000 0.745 125 E HN 0.295 nan 8.360 nan 0.000 0.458 126 K N 0.043 120.439 120.400 -0.007 0.000 2.025 126 K HA -0.119 4.201 4.320 0.000 0.000 0.207 126 K C 2.074 178.671 176.600 -0.005 0.000 1.049 126 K CA 1.080 57.363 56.287 -0.006 0.000 0.933 126 K CB -0.167 32.325 32.500 -0.013 0.000 0.714 126 K HN 0.136 nan 8.250 nan 0.000 0.438 127 A N 1.723 124.535 122.820 -0.013 0.000 1.908 127 A HA -0.215 4.105 4.320 0.000 0.000 0.218 127 A C 2.055 179.641 177.584 0.003 0.000 1.181 127 A CA 1.887 53.916 52.037 -0.013 0.000 0.627 127 A CB -0.480 18.506 19.000 -0.024 0.000 0.818 127 A HN 0.407 nan 8.150 nan 0.000 0.445 128 K N 0.463 120.866 120.400 0.005 0.000 2.057 128 K HA -0.226 4.094 4.320 0.000 0.000 0.207 128 K C 2.130 178.744 176.600 0.023 0.000 1.049 128 K CA 1.911 58.206 56.287 0.013 0.000 0.931 128 K CB -0.201 32.304 32.500 0.008 0.000 0.714 128 K HN 0.624 nan 8.250 nan 0.000 0.440 129 K N -0.242 120.170 120.400 0.021 0.000 2.057 129 K HA -0.096 4.224 4.320 0.000 0.000 0.206 129 K C 2.086 178.711 176.600 0.043 0.000 1.050 129 K CA 1.591 57.895 56.287 0.028 0.000 0.935 129 K CB -0.552 31.961 32.500 0.021 0.000 0.715 129 K HN 0.100 nan 8.250 nan 0.000 0.439 130 C N 1.841 121.164 119.300 0.039 0.000 2.422 130 C HA -0.057 4.403 4.460 0.000 0.000 0.279 130 C C 3.161 178.206 174.990 0.093 0.000 1.305 130 C CA 1.272 60.322 59.018 0.054 0.000 1.757 130 C CB -0.912 26.844 27.740 0.027 0.000 1.962 130 C HN 0.796 nan 8.230 nan 0.000 0.499 131 S N 0.746 116.495 115.700 0.080 0.000 2.383 131 S HA -0.150 4.320 4.470 0.000 0.000 0.227 131 S C 1.531 176.215 174.600 0.139 0.000 1.026 131 S CA 1.429 59.702 58.200 0.122 0.000 0.981 131 S CB -0.540 62.705 63.200 0.075 0.000 0.818 131 S HN 0.728 nan 8.310 nan 0.000 0.472 132 E N 1.263 121.515 120.200 0.088 0.000 2.106 132 E HA -0.098 4.252 4.350 0.000 0.000 0.192 132 E C 2.203 178.853 176.600 0.084 0.000 0.984 132 E CA 1.271 57.712 56.400 0.068 0.000 0.806 132 E CB -0.128 29.600 29.700 0.045 0.000 0.750 132 E HN 0.715 nan 8.360 nan 0.000 0.458 133 E N 0.154 120.416 120.200 0.103 0.000 2.106 133 E HA -0.175 4.175 4.350 0.000 0.000 0.192 133 E C 1.786 178.483 176.600 0.161 0.000 0.984 133 E CA 0.685 57.151 56.400 0.109 0.000 0.806 133 E CB -0.124 29.637 29.700 0.101 0.000 0.750 133 E HN 0.173 nan 8.360 nan 0.000 0.458 134 F N 1.826 121.798 119.950 0.037 0.000 2.102 134 F HA -0.194 4.333 4.527 0.000 0.000 0.298 134 F C 2.248 178.087 175.800 0.066 0.000 1.105 134 F CA 1.660 59.687 58.000 0.045 0.000 1.239 134 F CB -0.702 38.319 39.000 0.037 0.000 0.991 134 F HN -0.140 nan 8.300 nan 0.000 0.474 135 T N 0.779 115.286 114.554 -0.078 0.000 2.746 135 T HA -0.144 4.206 4.350 0.000 0.000 0.267 135 T C 2.217 176.910 174.700 -0.012 0.000 1.039 135 T CA 1.488 63.507 62.100 -0.136 0.000 1.142 135 T CB -0.848 67.984 68.868 -0.060 0.000 0.866 135 T HN 0.363 nan 8.240 nan 0.000 0.444 136 A N 1.313 124.146 122.820 0.022 0.000 1.933 136 A HA -0.079 4.241 4.320 0.000 0.000 0.218 136 A C 2.184 179.780 177.584 0.019 0.000 1.175 136 A CA 1.877 53.935 52.037 0.036 0.000 0.628 136 A CB -0.441 18.585 19.000 0.042 0.000 0.814 136 A HN 0.362 nan 8.150 nan 0.000 0.444 137 K N 0.073 120.475 120.400 0.005 0.000 2.097 137 K HA 0.043 4.363 4.320 0.000 0.000 0.205 137 K C 1.711 178.292 176.600 -0.032 0.000 1.050 137 K CA 1.200 57.490 56.287 0.006 0.000 0.938 137 K CB -0.482 32.046 32.500 0.047 0.000 0.718 137 K HN 0.475 nan 8.250 nan 0.000 0.442 138 L N 0.257 121.419 121.223 -0.101 0.000 2.056 138 L HA -0.158 4.182 4.340 0.000 0.000 0.207 138 L C 2.361 179.193 176.870 -0.063 0.000 1.078 138 L CA 1.427 56.207 54.840 -0.100 0.000 0.749 138 L CB -0.362 41.612 42.059 -0.142 0.000 0.901 138 L HN 0.148 nan 8.230 nan 0.000 0.433 139 K N 0.037 120.414 120.400 -0.038 0.000 2.057 139 K HA -0.104 4.216 4.320 0.000 0.000 0.206 139 K C 2.100 178.726 176.600 0.044 0.000 1.050 139 K CA 1.260 57.514 56.287 -0.055 0.000 0.935 139 K CB -0.420 32.063 32.500 -0.027 0.000 0.715 139 K HN 0.377 nan 8.250 nan 0.000 0.439 140 G N 1.073 109.902 108.800 0.048 0.000 2.448 140 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 140 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 140 G C 1.032 175.958 174.900 0.044 0.000 1.127 140 G CA 0.505 45.655 45.100 0.083 0.000 0.766 140 G HN 0.187 nan 8.290 nan 0.000 0.552 141 E N 0.605 120.800 120.200 -0.009 0.000 2.368 141 E HA 0.060 4.410 4.350 0.000 0.000 0.188 141 E C 1.614 178.141 176.600 -0.120 0.000 1.061 141 E CA -0.047 56.306 56.400 -0.078 0.000 0.933 141 E CB -0.121 29.549 29.700 -0.049 0.000 1.091 141 E HN 0.855 nan 8.360 nan 0.000 0.458 142 H N -1.368 117.658 119.070 -0.072 0.000 2.492 142 H HA -0.061 4.495 4.556 0.000 0.000 0.296 142 H C 1.564 176.855 175.328 -0.061 0.000 1.095 142 H CA 1.821 57.817 56.048 -0.085 0.000 1.281 142 H CB -0.344 29.360 29.762 -0.096 0.000 1.374 142 H HN -0.117 nan 8.280 nan 0.000 0.545 143 T N 0.308 114.458 114.554 -0.674 0.000 2.737 143 T HA -0.128 4.222 4.350 0.000 0.000 0.265 143 T C 1.219 175.817 174.700 -0.171 0.000 1.038 143 T CA 1.560 63.424 62.100 -0.393 0.000 1.144 143 T CB -0.188 68.459 68.868 -0.369 0.000 0.866 143 T HN 0.494 nan 8.240 nan 0.000 0.434 144 D N 0.339 120.650 120.400 -0.148 0.000 2.346 144 D HA 0.171 4.811 4.640 0.000 0.000 0.206 144 D C 1.694 177.958 176.300 -0.060 0.000 1.001 144 D CA 0.443 54.392 54.000 -0.086 0.000 0.871 144 D CB 0.219 40.976 40.800 -0.073 0.000 0.943 144 D HN 0.336 nan 8.370 nan 0.000 0.518 145 L N -0.606 120.581 121.223 -0.060 0.000 2.701 145 L HA 0.297 4.637 4.340 0.000 0.000 0.238 145 L C 1.358 178.209 176.870 -0.030 0.000 1.106 145 L CA -0.006 54.812 54.840 -0.038 0.000 0.898 145 L CB 0.699 42.735 42.059 -0.038 0.000 1.188 145 L HN -0.127 nan 8.230 nan 0.000 0.508 146 G N 2.231 111.018 108.800 -0.021 0.000 3.515 146 G HA2 0.420 4.380 3.960 0.000 0.000 0.288 146 G HA3 0.420 4.380 3.960 0.000 0.000 0.288 146 G C -0.226 174.676 174.900 0.003 0.000 1.012 146 G CA -0.033 45.064 45.100 -0.005 0.000 1.689 146 G HN 0.298 nan 8.290 nan 0.000 0.572 147 K N -0.681 119.718 120.400 -0.002 0.000 2.685 147 K HA 0.246 4.566 4.320 0.000 0.000 0.290 147 K C 0.307 176.917 176.600 0.017 0.000 1.018 147 K CA -0.755 55.536 56.287 0.007 0.000 0.860 147 K CB 0.719 33.220 32.500 0.001 0.000 1.498 147 K HN 0.099 nan 8.250 nan 0.000 0.390 148 E N 0.403 120.625 120.200 0.036 0.000 2.107 148 E HA -0.007 4.343 4.350 0.000 0.000 0.191 148 E C 1.057 177.712 176.600 0.092 0.000 0.982 148 E CA 1.359 57.801 56.400 0.071 0.000 0.809 148 E CB -0.288 29.465 29.700 0.088 0.000 0.756 148 E HN 0.696 nan 8.360 nan 0.000 0.459 149 G N 1.528 110.353 108.800 0.041 0.000 3.574 149 G HA2 0.274 4.234 3.960 0.000 0.000 0.262 149 G HA3 0.274 4.234 3.960 0.000 0.000 0.262 149 G C -0.273 174.573 174.900 -0.091 0.000 1.231 149 G CA -0.522 44.536 45.100 -0.070 0.000 1.608 149 G HN 0.102 nan 8.290 nan 0.000 0.628 150 V N 2.213 122.100 119.914 -0.046 0.000 2.479 150 V HA 0.133 4.253 4.120 0.000 0.000 0.281 150 V C 1.332 177.391 176.094 -0.059 0.000 1.031 150 V CA -0.218 62.058 62.300 -0.041 0.000 1.038 150 V CB 0.111 31.927 31.823 -0.013 0.000 0.981 150 V HN 0.602 nan 8.190 nan 0.000 0.478 151 T N 1.197 115.713 114.554 -0.062 0.000 2.903 151 T HA 0.036 4.386 4.350 0.000 0.000 0.314 151 T C 0.869 175.548 174.700 -0.034 0.000 1.078 151 T CA -0.444 61.619 62.100 -0.061 0.000 1.114 151 T CB 0.638 69.475 68.868 -0.052 0.000 0.987 151 T HN 0.622 nan 8.240 nan 0.000 0.548 152 D N 1.148 121.531 120.400 -0.029 0.000 2.123 152 D HA -0.091 4.549 4.640 0.000 0.000 0.196 152 D C 1.663 177.959 176.300 -0.007 0.000 0.992 152 D CA 1.260 55.253 54.000 -0.011 0.000 0.833 152 D CB -0.276 40.520 40.800 -0.008 0.000 0.954 152 D HN 0.639 nan 8.370 nan 0.000 0.455 153 D N 0.299 120.691 120.400 -0.013 0.000 2.097 153 D HA -0.101 4.539 4.640 0.000 0.000 0.195 153 D C 1.732 178.028 176.300 -0.005 0.000 0.989 153 D CA 0.741 54.736 54.000 -0.009 0.000 0.827 153 D CB -0.355 40.438 40.800 -0.013 0.000 0.966 153 D HN 0.115 nan 8.370 nan 0.000 0.456 154 N N 0.420 119.114 118.700 -0.011 0.000 2.244 154 N HA -0.049 4.691 4.740 0.000 0.000 0.183 154 N C 1.657 177.169 175.510 0.004 0.000 1.016 154 N CA 0.914 53.959 53.050 -0.008 0.000 0.866 154 N CB -0.169 38.306 38.487 -0.020 0.000 0.980 154 N HN 0.112 nan 8.380 nan 0.000 0.430 155 A N 1.561 124.384 122.820 0.006 0.000 1.902 155 A HA -0.121 4.199 4.320 0.000 0.000 0.217 155 A C 2.124 179.727 177.584 0.032 0.000 1.181 155 A CA 1.285 53.334 52.037 0.020 0.000 0.623 155 A CB -0.311 18.701 19.000 0.019 0.000 0.818 155 A HN 0.224 nan 8.150 nan 0.000 0.443 156 K N -0.094 120.319 120.400 0.022 0.000 2.148 156 K HA -0.092 4.228 4.320 0.000 0.000 0.204 156 K C 1.721 178.340 176.600 0.031 0.000 1.050 156 K CA 1.398 57.699 56.287 0.023 0.000 0.942 156 K CB -0.121 32.386 32.500 0.012 0.000 0.724 156 K HN 0.422 nan 8.250 nan 0.000 0.446 157 K N 0.071 120.488 120.400 0.029 0.000 2.439 157 K HA -0.018 4.302 4.320 0.000 0.000 0.197 157 K C 1.737 178.374 176.600 0.062 0.000 1.041 157 K CA 0.795 57.103 56.287 0.034 0.000 0.970 157 K CB 0.219 32.732 32.500 0.021 0.000 0.773 157 K HN 0.117 nan 8.250 nan 0.000 0.479 158 A N 1.008 123.873 122.820 0.075 0.000 1.993 158 A HA 0.118 4.438 4.320 0.000 0.000 0.207 158 A C 1.746 179.457 177.584 0.211 0.000 1.224 158 A CA 0.263 52.375 52.037 0.125 0.000 0.749 158 A CB 0.072 19.120 19.000 0.081 0.000 0.884 158 A HN 0.341 nan 8.150 nan 0.000 0.467 159 I N -3.612 117.047 120.570 0.147 0.000 4.442 159 I HA 0.445 4.615 4.170 0.000 0.000 0.331 159 I C -0.302 175.849 176.117 0.057 0.000 1.364 159 I CA -0.343 61.047 61.300 0.149 0.000 1.207 159 I CB 0.739 38.836 38.000 0.160 0.000 1.298 159 I HN 0.051 nan 8.210 nan 0.000 0.463 160 L N 2.493 123.738 121.223 0.036 0.000 2.272 160 L HA 0.443 4.783 4.340 0.000 0.000 0.284 160 L C 1.081 177.942 176.870 -0.015 0.000 1.045 160 L CA 0.075 54.916 54.840 0.001 0.000 0.842 160 L CB 0.873 42.933 42.059 0.003 0.000 1.224 160 L HN 0.073 nan 8.230 nan 0.000 0.430 161 K N 0.965 121.336 120.400 -0.049 0.000 2.211 161 K HA -0.119 4.201 4.320 0.000 0.000 0.204 161 K C 1.212 177.782 176.600 -0.050 0.000 1.047 161 K CA 1.766 58.016 56.287 -0.063 0.000 0.935 161 K CB -0.146 32.279 32.500 -0.125 0.000 0.728 161 K HN 0.834 nan 8.250 nan 0.000 0.452 162 T N -1.722 112.802 114.554 -0.049 0.000 3.129 162 T HA 0.035 4.386 4.350 0.000 0.000 0.251 162 T C 0.436 175.123 174.700 -0.021 0.000 1.117 162 T CA -0.405 61.672 62.100 -0.038 0.000 1.034 162 T CB -0.245 68.597 68.868 -0.043 0.000 0.968 162 T HN -0.016 nan 8.240 nan 0.000 0.526 163 N N 1.813 120.505 118.700 -0.014 0.000 2.508 163 N HA 0.187 4.927 4.740 0.000 0.000 0.264 163 N C 1.113 176.622 175.510 -0.002 0.000 1.216 163 N CA -0.269 52.778 53.050 -0.005 0.000 0.943 163 N CB 0.575 39.063 38.487 0.003 0.000 1.113 163 N HN -0.009 nan 8.380 nan 0.000 0.447 164 N N 0.629 119.328 118.700 -0.001 0.000 2.084 164 N HA -0.155 4.585 4.740 0.000 0.000 0.190 164 N C -0.426 175.087 175.510 0.004 0.000 1.030 164 N CA 1.125 54.175 53.050 0.000 0.000 0.849 164 N CB -0.244 38.243 38.487 -0.000 0.000 1.012 164 N HN 0.657 nan 8.380 nan 0.000 0.423 165 D N 1.079 121.483 120.400 0.005 0.000 2.313 165 D HA 0.128 4.768 4.640 0.000 0.000 0.239 165 D C -0.461 175.848 176.300 0.015 0.000 1.142 165 D CA -0.063 53.943 54.000 0.009 0.000 0.847 165 D CB 0.616 41.419 40.800 0.006 0.000 1.082 165 D HN 0.074 nan 8.370 nan 0.000 0.480 166 K N 2.024 122.437 120.400 0.021 0.000 2.896 166 K HA 0.094 4.414 4.320 0.000 0.000 0.210 166 K C 1.032 177.657 176.600 0.042 0.000 1.116 166 K CA -0.165 56.142 56.287 0.034 0.000 1.050 166 K CB 0.598 33.117 32.500 0.032 0.000 0.812 166 K HN 0.300 nan 8.250 nan 0.000 0.462 167 T N -1.800 112.773 114.554 0.032 0.000 3.194 167 T HA 0.103 4.453 4.350 0.000 0.000 0.251 167 T C 1.003 175.722 174.700 0.033 0.000 1.132 167 T CA 0.162 62.280 62.100 0.030 0.000 1.028 167 T CB -0.116 68.762 68.868 0.016 0.000 0.976 167 T HN 0.089 nan 8.240 nan 0.000 0.535 168 K N 0.177 120.603 120.400 0.043 0.000 2.564 168 K HA 0.464 4.784 4.320 0.000 0.000 0.205 168 K C 1.167 177.810 176.600 0.073 0.000 1.053 168 K CA 0.105 56.415 56.287 0.039 0.000 1.072 168 K CB 0.986 33.498 32.500 0.020 0.000 0.822 168 K HN 0.392 nan 8.250 nan 0.000 0.497 169 G N 0.631 109.506 108.800 0.125 0.000 2.705 169 G HA2 -0.236 3.724 3.960 0.000 0.000 0.193 169 G HA3 -0.236 3.724 3.960 0.000 0.000 0.193 169 G C 1.083 176.180 174.900 0.330 0.000 1.015 169 G CA -0.007 45.244 45.100 0.252 0.000 0.743 169 G HN 0.219 nan 8.290 nan 0.000 0.476 170 A N 0.681 123.617 122.820 0.194 0.000 2.024 170 A HA 0.028 4.348 4.320 0.000 0.000 0.220 170 A C 1.880 179.501 177.584 0.062 0.000 1.164 170 A CA 2.446 54.551 52.037 0.112 0.000 0.643 170 A CB -0.447 18.593 19.000 0.066 0.000 0.806 170 A HN 0.461 nan 8.150 nan 0.000 0.451 171 D N -0.543 119.905 120.400 0.080 0.000 2.103 171 D HA -0.123 4.517 4.640 0.000 0.000 0.199 171 D C 1.762 178.098 176.300 0.060 0.000 0.978 171 D CA 1.396 55.431 54.000 0.057 0.000 0.829 171 D CB 0.026 40.861 40.800 0.059 0.000 0.981 171 D HN 0.425 nan 8.370 nan 0.000 0.464 172 E N 0.312 120.581 120.200 0.115 0.000 2.106 172 E HA -0.116 4.234 4.350 0.000 0.000 0.192 172 E C 1.878 178.462 176.600 -0.026 0.000 0.984 172 E CA 0.227 56.703 56.400 0.126 0.000 0.806 172 E CB -0.329 29.550 29.700 0.299 0.000 0.750 172 E HN 0.197 nan 8.360 nan 0.000 0.458 173 L N 1.192 122.302 121.223 -0.188 0.000 2.046 173 L HA -0.172 4.168 4.340 0.000 0.000 0.208 173 L C 2.137 178.887 176.870 -0.199 0.000 1.077 173 L CA 1.974 56.496 54.840 -0.530 0.000 0.747 173 L CB -0.436 41.272 42.059 -0.586 0.000 0.896 173 L HN 0.164 nan 8.230 nan 0.000 0.432 174 E N -0.605 119.549 120.200 -0.078 0.000 2.110 174 E HA -0.254 4.096 4.350 0.000 0.000 0.193 174 E C 2.081 178.726 176.600 0.074 0.000 0.988 174 E CA 1.274 57.681 56.400 0.012 0.000 0.804 174 E CB -0.006 29.700 29.700 0.010 0.000 0.745 174 E HN 0.536 nan 8.360 nan 0.000 0.458 175 K N 0.159 120.577 120.400 0.029 0.000 2.097 175 K HA -0.137 4.183 4.320 0.000 0.000 0.205 175 K C 2.222 178.829 176.600 0.011 0.000 1.050 175 K CA 0.864 57.168 56.287 0.029 0.000 0.938 175 K CB -0.152 32.363 32.500 0.025 0.000 0.718 175 K HN 0.133 nan 8.250 nan 0.000 0.442 176 L N 0.915 122.130 121.223 -0.013 0.000 2.046 176 L HA -0.131 4.209 4.340 0.000 0.000 0.208 176 L C 2.015 178.878 176.870 -0.012 0.000 1.077 176 L CA 1.481 56.302 54.840 -0.031 0.000 0.747 176 L CB -0.620 41.383 42.059 -0.095 0.000 0.896 176 L HN 0.098 nan 8.230 nan 0.000 0.432 177 F N 0.568 120.453 119.950 -0.109 0.000 2.126 177 F HA -0.223 4.304 4.527 0.000 0.000 0.299 177 F C 2.369 178.137 175.800 -0.054 0.000 1.096 177 F CA 2.023 59.973 58.000 -0.083 0.000 1.255 177 F CB -0.311 38.637 39.000 -0.087 0.000 0.997 177 F HN 0.230 nan 8.300 nan 0.000 0.479 178 E N 0.139 120.215 120.200 -0.207 0.000 2.072 178 E HA -0.134 4.216 4.350 0.000 0.000 0.191 178 E C 2.298 178.755 176.600 -0.238 0.000 0.985 178 E CA 1.653 57.885 56.400 -0.281 0.000 0.801 178 E CB -0.412 29.251 29.700 -0.062 0.000 0.750 178 E HN 0.382 nan 8.360 nan 0.000 0.452 179 S N -0.772 114.843 115.700 -0.143 0.000 2.382 179 S HA -0.117 4.353 4.470 0.000 0.000 0.228 179 S C 1.976 176.498 174.600 -0.130 0.000 1.027 179 S CA 1.095 59.232 58.200 -0.105 0.000 0.991 179 S CB -0.161 63.005 63.200 -0.058 0.000 0.823 179 S HN 0.121 nan 8.310 nan 0.000 0.469 180 V N 1.658 121.472 119.914 -0.166 0.000 2.548 180 V HA -0.085 4.035 4.120 0.000 0.000 0.249 180 V C 2.336 178.305 176.094 -0.208 0.000 1.055 180 V CA 1.440 63.649 62.300 -0.152 0.000 1.065 180 V CB -0.436 31.316 31.823 -0.120 0.000 0.681 180 V HN 0.406 nan 8.190 nan 0.000 0.462 181 K N 0.357 120.542 120.400 -0.360 0.000 2.057 181 K HA -0.183 4.137 4.320 0.000 0.000 0.207 181 K C 2.005 178.482 176.600 -0.204 0.000 1.049 181 K CA 1.596 57.667 56.287 -0.361 0.000 0.931 181 K CB -0.100 32.041 32.500 -0.599 0.000 0.714 181 K HN 0.445 nan 8.250 nan 0.000 0.440 182 N N 1.142 119.737 118.700 -0.175 0.000 2.188 182 N HA -0.167 4.573 4.740 0.000 0.000 0.184 182 N C 1.754 177.213 175.510 -0.084 0.000 1.018 182 N CA 0.846 53.831 53.050 -0.109 0.000 0.858 182 N CB -0.309 38.125 38.487 -0.089 0.000 0.989 182 N HN 0.159 nan 8.380 nan 0.000 0.426 183 L N 1.319 122.490 121.223 -0.086 0.000 2.046 183 L HA -0.037 4.303 4.340 0.000 0.000 0.208 183 L C 2.034 178.870 176.870 -0.057 0.000 1.077 183 L CA 1.554 56.357 54.840 -0.062 0.000 0.747 183 L CB -0.835 41.189 42.059 -0.058 0.000 0.896 183 L HN -0.020 nan 8.230 nan 0.000 0.432 184 S N -0.315 115.342 115.700 -0.071 0.000 2.356 184 S HA -0.242 4.228 4.470 0.000 0.000 0.223 184 S C 1.956 176.528 174.600 -0.047 0.000 1.032 184 S CA 1.659 59.825 58.200 -0.057 0.000 1.005 184 S CB -0.394 62.766 63.200 -0.067 0.000 0.867 184 S HN 0.490 nan 8.310 nan 0.000 0.449 185 K N 1.443 121.810 120.400 -0.056 0.000 2.026 185 K HA -0.081 4.239 4.320 0.000 0.000 0.208 185 K C 2.236 178.816 176.600 -0.033 0.000 1.048 185 K CA 1.261 57.522 56.287 -0.043 0.000 0.929 185 K CB -0.368 32.103 32.500 -0.048 0.000 0.713 185 K HN 0.303 nan 8.250 nan 0.000 0.439 186 A N 0.827 123.626 122.820 -0.035 0.000 1.933 186 A HA -0.066 4.254 4.320 0.000 0.000 0.218 186 A C 2.260 179.830 177.584 -0.023 0.000 1.175 186 A CA 1.773 53.794 52.037 -0.028 0.000 0.628 186 A CB -0.627 18.356 19.000 -0.029 0.000 0.814 186 A HN 0.496 nan 8.150 nan 0.000 0.444 187 A N -0.266 122.539 122.820 -0.025 0.000 1.897 187 A HA -0.085 4.235 4.320 0.000 0.000 0.215 187 A C 2.110 179.684 177.584 -0.017 0.000 1.181 187 A CA 1.736 53.761 52.037 -0.020 0.000 0.620 187 A CB -0.404 18.584 19.000 -0.021 0.000 0.821 187 A HN 0.513 nan 8.150 nan 0.000 0.443 188 K N -0.360 120.029 120.400 -0.019 0.000 2.147 188 K HA -0.210 4.110 4.320 0.000 0.000 0.205 188 K C 1.902 178.495 176.600 -0.013 0.000 1.049 188 K CA 1.675 57.953 56.287 -0.015 0.000 0.936 188 K CB -0.052 32.438 32.500 -0.016 0.000 0.722 188 K HN 0.395 nan 8.250 nan 0.000 0.446 189 E N 0.748 120.940 120.200 -0.015 0.000 2.072 189 E HA -0.122 4.228 4.350 0.000 0.000 0.191 189 E C 1.867 178.460 176.600 -0.011 0.000 0.985 189 E CA 1.463 57.856 56.400 -0.012 0.000 0.801 189 E CB -0.038 29.654 29.700 -0.014 0.000 0.750 189 E HN 0.293 nan 8.360 nan 0.000 0.452 190 M N -0.337 119.257 119.600 -0.011 0.000 2.086 190 M HA -0.144 4.336 4.480 0.000 0.000 0.261 190 M C 2.239 178.535 176.300 -0.008 0.000 1.067 190 M CA 1.170 56.464 55.300 -0.009 0.000 1.116 190 M CB -0.477 32.117 32.600 -0.010 0.000 1.348 190 M HN 0.237 nan 8.290 nan 0.000 0.407 191 L N 0.501 121.719 121.223 -0.008 0.000 1.989 191 L HA -0.169 4.171 4.340 0.000 0.000 0.211 191 L C 2.342 179.208 176.870 -0.006 0.000 1.071 191 L CA 2.115 56.951 54.840 -0.007 0.000 0.749 191 L CB -1.077 40.978 42.059 -0.007 0.000 0.890 191 L HN 0.232 nan 8.230 nan 0.000 0.431 192 T N 0.252 114.802 114.554 -0.006 0.000 2.652 192 T HA -0.174 4.176 4.350 0.000 0.000 0.267 192 T C 1.721 176.418 174.700 -0.005 0.000 1.039 192 T CA 1.716 63.812 62.100 -0.006 0.000 1.153 192 T CB -0.427 68.438 68.868 -0.006 0.000 0.863 192 T HN 0.402 nan 8.240 nan 0.000 0.428 193 N N 1.118 119.814 118.700 -0.006 0.000 2.120 193 N HA -0.038 4.702 4.740 0.000 0.000 0.188 193 N C 2.185 177.693 175.510 -0.005 0.000 1.024 193 N CA 1.080 54.127 53.050 -0.005 0.000 0.852 193 N CB -0.579 37.905 38.487 -0.006 0.000 1.003 193 N HN 0.274 nan 8.380 nan 0.000 0.424 194 S N 0.376 116.073 115.700 -0.005 0.000 2.382 194 S HA -0.040 4.430 4.470 0.000 0.000 0.228 194 S C 2.176 176.773 174.600 -0.004 0.000 1.027 194 S CA 0.679 58.877 58.200 -0.004 0.000 0.991 194 S CB -0.098 63.099 63.200 -0.004 0.000 0.823 194 S HN 0.111 nan 8.310 nan 0.000 0.469 195 V N 1.501 121.413 119.914 -0.004 0.000 2.649 195 V HA -0.010 4.110 4.120 0.000 0.000 0.248 195 V C 2.056 178.149 176.094 -0.003 0.000 1.054 195 V CA 1.149 63.447 62.300 -0.003 0.000 1.073 195 V CB -0.419 31.402 31.823 -0.003 0.000 0.699 195 V HN 0.383 nan 8.190 nan 0.000 0.463 196 K N 0.244 120.642 120.400 -0.003 0.000 2.360 196 K HA -0.185 4.135 4.320 0.000 0.000 0.201 196 K C 1.867 178.466 176.600 -0.003 0.000 1.046 196 K CA 1.186 57.472 56.287 -0.003 0.000 0.945 196 K CB -0.130 32.368 32.500 -0.003 0.000 0.750 196 K HN 0.585 nan 8.250 nan 0.000 0.464 197 E N 0.660 120.858 120.200 -0.003 0.000 2.401 197 E HA -0.133 4.217 4.350 0.000 0.000 0.199 197 E C 1.287 177.886 176.600 -0.002 0.000 1.023 197 E CA 0.499 56.898 56.400 -0.002 0.000 0.859 197 E CB -0.039 29.659 29.700 -0.003 0.000 0.780 197 E HN 0.311 nan 8.360 nan 0.000 0.523 198 L N 0.629 121.850 121.223 -0.002 0.000 2.610 198 L HA -0.013 4.327 4.340 0.000 0.000 0.232 198 L C 1.654 178.523 176.870 -0.002 0.000 1.149 198 L CA 0.823 55.662 54.840 -0.002 0.000 0.872 198 L CB -0.216 41.842 42.059 -0.002 0.000 0.992 198 L HN 0.167 nan 8.230 nan 0.000 0.447 199 T N -5.613 108.940 114.554 -0.002 0.000 3.288 199 T HA 0.221 4.571 4.350 0.000 0.000 0.293 199 T C 0.608 175.307 174.700 -0.002 0.000 1.008 199 T CA -0.401 61.698 62.100 -0.002 0.000 0.929 199 T CB 0.206 69.073 68.868 -0.002 0.000 1.152 199 T HN -0.037 nan 8.240 nan 0.000 0.517 200 S N 3.476 119.175 115.700 -0.002 0.000 2.572 200 S HA 0.337 4.807 4.470 0.000 0.000 0.267 200 S C -1.442 173.157 174.600 -0.001 0.000 1.361 200 S CA -0.608 57.591 58.200 -0.002 0.000 1.009 200 S CB -0.118 63.081 63.200 -0.002 0.000 0.888 200 S HN 0.465 nan 8.310 nan 0.000 0.553 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 201 P CB 0.000 31.699 31.700 -0.001 0.000 0.726