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 1ym1_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCSTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTAGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.021 176.000 0.035 0.000 1.003 25 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 25 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 26 T N 1.335 115.912 114.554 0.038 0.000 2.949 26 T HA 0.459 4.809 4.350 0.000 0.000 0.300 26 T C -0.235 174.493 174.700 0.046 0.000 0.988 26 T CA -0.572 61.560 62.100 0.054 0.000 0.993 26 T CB 1.238 70.141 68.868 0.060 0.000 0.984 26 T HN 0.493 nan 8.240 nan 0.000 0.442 27 S N 2.055 117.785 115.700 0.051 0.000 2.669 27 S HA 0.676 5.146 4.470 0.000 0.000 0.270 27 S C 1.808 176.427 174.600 0.033 0.000 1.225 27 S CA -0.275 57.948 58.200 0.039 0.000 0.991 27 S CB 1.023 64.247 63.200 0.039 0.000 0.987 27 S HN 0.765 nan 8.310 nan 0.000 0.552 28 A N 0.861 123.695 122.820 0.022 0.000 1.933 28 A HA 0.013 4.333 4.320 0.000 0.000 0.218 28 A C 2.126 179.714 177.584 0.005 0.000 1.175 28 A CA 1.605 53.649 52.037 0.013 0.000 0.628 28 A CB -1.303 17.702 19.000 0.009 0.000 0.814 28 A HN 0.767 nan 8.150 nan 0.000 0.444 29 V N -0.149 119.771 119.914 0.010 0.000 2.358 29 V HA -0.305 3.815 4.120 0.000 0.000 0.246 29 V C 2.626 178.713 176.094 -0.012 0.000 1.047 29 V CA 2.254 64.553 62.300 -0.002 0.000 1.035 29 V CB -0.828 31.001 31.823 0.010 0.000 0.658 29 V HN 0.653 nan 8.190 nan 0.000 0.452 30 Q N -0.502 119.317 119.800 0.031 0.000 2.124 30 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 30 Q C 2.325 178.334 176.000 0.014 0.000 0.977 30 Q CA 1.881 57.727 55.803 0.071 0.000 0.850 30 Q CB -0.205 28.634 28.738 0.169 0.000 0.901 30 Q HN 0.723 nan 8.270 nan 0.000 0.429 31 Q N 1.222 121.034 119.800 0.019 0.000 2.096 31 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 31 Q C 1.631 177.606 176.000 -0.041 0.000 0.982 31 Q CA 1.469 57.276 55.803 0.007 0.000 0.850 31 Q CB 0.147 28.893 28.738 0.014 0.000 0.901 31 Q HN 0.213 nan 8.270 nan 0.000 0.422 32 K N 0.025 120.389 120.400 -0.060 0.000 2.057 32 K HA -0.079 4.241 4.320 0.000 0.000 0.206 32 K C 2.162 178.672 176.600 -0.149 0.000 1.050 32 K CA 1.217 57.455 56.287 -0.082 0.000 0.935 32 K CB -0.070 32.392 32.500 -0.065 0.000 0.715 32 K HN 0.249 nan 8.250 nan 0.000 0.439 33 L N 0.589 121.669 121.223 -0.237 0.000 2.083 33 L HA -0.178 4.162 4.340 0.000 0.000 0.209 33 L C 2.575 179.107 176.870 -0.563 0.000 1.083 33 L CA 1.052 55.632 54.840 -0.433 0.000 0.752 33 L CB -0.581 41.113 42.059 -0.609 0.000 0.899 33 L HN 0.209 nan 8.230 nan 0.000 0.433 34 A N 0.049 122.589 122.820 -0.465 0.000 1.933 34 A HA -0.154 4.166 4.320 0.000 0.000 0.218 34 A C 2.533 180.083 177.584 -0.057 0.000 1.175 34 A CA 1.709 53.647 52.037 -0.164 0.000 0.628 34 A CB -0.616 18.427 19.000 0.072 0.000 0.814 34 A HN 0.400 nan 8.150 nan 0.000 0.444 35 A N -0.415 122.364 122.820 -0.069 0.000 1.898 35 A HA 0.018 4.338 4.320 0.000 0.000 0.216 35 A C 2.119 179.679 177.584 -0.040 0.000 1.181 35 A CA 1.638 53.654 52.037 -0.034 0.000 0.620 35 A CB -0.635 18.344 19.000 -0.034 0.000 0.819 35 A HN 0.756 nan 8.150 nan 0.000 0.442 36 L N 0.343 121.518 121.223 -0.080 0.000 2.012 36 L HA -0.193 4.147 4.340 0.000 0.000 0.210 36 L C 2.266 179.115 176.870 -0.034 0.000 1.073 36 L CA 2.863 57.656 54.840 -0.078 0.000 0.748 36 L CB -0.735 41.251 42.059 -0.122 0.000 0.891 36 L HN 0.616 nan 8.230 nan 0.000 0.431 37 E N -0.492 119.697 120.200 -0.018 0.000 2.077 37 E HA -0.298 4.052 4.350 0.000 0.000 0.193 37 E C 2.275 178.952 176.600 0.127 0.000 0.989 37 E CA 1.377 57.845 56.400 0.112 0.000 0.800 37 E CB -0.234 29.575 29.700 0.183 0.000 0.746 37 E HN 0.524 nan 8.360 nan 0.000 0.452 38 K N 0.535 120.985 120.400 0.082 0.000 2.063 38 K HA -0.159 4.161 4.320 0.000 0.000 0.208 38 K C 2.262 178.901 176.600 0.066 0.000 1.048 38 K CA 1.784 58.117 56.287 0.077 0.000 0.928 38 K CB -0.241 32.291 32.500 0.054 0.000 0.713 38 K HN 0.199 nan 8.250 nan 0.000 0.442 39 S N -0.017 115.709 115.700 0.043 0.000 2.481 39 S HA -0.086 4.385 4.470 0.000 0.000 0.231 39 S C 1.970 176.600 174.600 0.050 0.000 0.996 39 S CA 1.233 59.452 58.200 0.032 0.000 0.942 39 S CB -0.150 63.053 63.200 0.005 0.000 0.768 39 S HN 0.434 nan 8.310 nan 0.000 0.520 40 S N 0.714 116.464 115.700 0.082 0.000 2.446 40 S HA 0.347 4.818 4.470 0.000 0.000 0.225 40 S C 1.901 176.641 174.600 0.233 0.000 1.016 40 S CA 0.906 59.186 58.200 0.134 0.000 0.943 40 S CB -0.920 62.368 63.200 0.147 0.000 0.786 40 S HN 1.481 nan 8.310 nan 0.000 0.508 41 G N 0.286 109.200 108.800 0.190 0.000 2.234 41 G HA2 -0.137 3.823 3.960 0.000 0.000 0.260 41 G HA3 -0.137 3.823 3.960 0.000 0.000 0.260 41 G C 0.508 175.497 174.900 0.149 0.000 0.987 41 G CA 0.261 45.453 45.100 0.153 0.000 0.625 41 G HN 1.146 nan 8.290 nan 0.000 0.532 42 G N -0.907 108.035 108.800 0.236 0.000 2.990 42 G HA2 0.678 4.639 3.960 0.000 0.000 0.208 42 G HA3 0.678 4.639 3.960 0.000 0.000 0.208 42 G C -0.331 174.609 174.900 0.066 0.000 1.334 42 G CA -0.164 44.923 45.100 -0.021 0.000 1.024 42 G HN 0.596 nan 8.290 nan 0.000 0.574 43 R N -0.665 119.780 120.500 -0.092 0.000 2.439 43 R HA 0.553 4.893 4.340 0.000 0.000 0.310 43 R C -1.733 174.814 176.300 0.412 0.000 0.955 43 R CA -0.628 55.570 56.100 0.163 0.000 0.853 43 R CB 1.363 31.695 30.300 0.053 0.000 1.171 43 R HN 0.347 nan 8.270 nan 0.000 0.449 44 L N 3.405 124.972 121.223 0.574 0.000 2.322 44 L HA 0.746 5.086 4.340 0.000 0.000 0.281 44 L C -0.715 176.449 176.870 0.490 0.000 1.014 44 L CA -0.056 55.124 54.840 0.567 0.000 0.815 44 L CB 2.034 44.366 42.059 0.456 0.000 1.247 44 L HN 0.735 nan 8.230 nan 0.000 0.421 45 G N 4.268 113.090 108.800 0.038 0.000 2.590 45 G HA2 0.646 4.606 3.960 0.000 0.000 0.310 45 G HA3 0.646 4.606 3.960 0.000 0.000 0.310 45 G C -1.889 173.001 174.900 -0.016 0.000 1.347 45 G CA -0.442 44.591 45.100 -0.112 0.000 0.963 45 G HN 0.537 nan 8.290 nan 0.000 0.494 46 V N 0.598 120.588 119.914 0.125 0.000 2.760 46 V HA 0.863 4.983 4.120 0.000 0.000 0.309 46 V C -0.107 176.050 176.094 0.105 0.000 1.077 46 V CA -0.786 61.577 62.300 0.106 0.000 0.910 46 V CB 1.740 33.633 31.823 0.117 0.000 1.008 46 V HN 1.279 nan 8.190 nan 0.000 0.424 47 A N 4.269 127.137 122.820 0.080 0.000 2.402 47 A HA 0.858 5.178 4.320 0.000 0.000 0.291 47 A C -1.510 176.101 177.584 0.046 0.000 1.051 47 A CA -0.441 51.637 52.037 0.068 0.000 0.716 47 A CB 1.492 20.535 19.000 0.071 0.000 1.223 47 A HN 0.951 nan 8.150 nan 0.000 0.425 48 L N 3.328 124.573 121.223 0.037 0.000 2.322 48 L HA 0.806 5.146 4.340 0.000 0.000 0.281 48 L C -1.091 175.784 176.870 0.009 0.000 1.014 48 L CA -0.335 54.516 54.840 0.019 0.000 0.815 48 L CB 1.088 43.160 42.059 0.023 0.000 1.247 48 L HN 0.576 nan 8.230 nan 0.000 0.421 49 I N 4.196 124.760 120.570 -0.010 0.000 2.389 49 I HA 0.313 4.483 4.170 0.000 0.000 0.288 49 I C -0.910 175.183 176.117 -0.041 0.000 0.999 49 I CA -0.598 60.690 61.300 -0.020 0.000 1.129 49 I CB 1.648 39.634 38.000 -0.023 0.000 1.288 49 I HN 0.533 nan 8.210 nan 0.000 0.444 50 D N 4.657 125.037 120.400 -0.034 0.000 2.380 50 D HA 0.084 4.724 4.640 0.000 0.000 0.230 50 D C 1.226 177.494 176.300 -0.054 0.000 1.154 50 D CA -0.268 53.702 54.000 -0.050 0.000 0.859 50 D CB 1.359 42.139 40.800 -0.033 0.000 1.045 50 D HN 0.667 nan 8.370 nan 0.000 0.495 51 T N 0.910 115.418 114.554 -0.077 0.000 3.160 51 T HA 0.084 4.434 4.350 0.000 0.000 0.257 51 T C 1.696 176.366 174.700 -0.049 0.000 1.147 51 T CA 0.536 62.600 62.100 -0.061 0.000 1.064 51 T CB 0.053 68.876 68.868 -0.075 0.000 0.949 51 T HN 0.267 nan 8.240 nan 0.000 0.526 52 A N 2.764 125.552 122.820 -0.054 0.000 1.933 52 A HA -0.044 4.276 4.320 0.000 0.000 0.218 52 A C 1.919 179.488 177.584 -0.025 0.000 1.175 52 A CA 1.677 53.690 52.037 -0.040 0.000 0.628 52 A CB -0.353 18.620 19.000 -0.045 0.000 0.814 52 A HN 0.769 nan 8.150 nan 0.000 0.444 53 D N -4.608 115.779 120.400 -0.022 0.000 2.516 53 D HA 0.062 4.702 4.640 0.000 0.000 0.241 53 D C 0.136 176.429 176.300 -0.011 0.000 1.246 53 D CA 0.224 54.216 54.000 -0.013 0.000 0.808 53 D CB -0.603 40.191 40.800 -0.010 0.000 1.147 53 D HN 0.211 nan 8.370 nan 0.000 0.527 54 N N 0.332 119.023 118.700 -0.015 0.000 2.828 54 N HA -0.157 4.583 4.740 0.000 0.000 0.248 54 N C -0.150 175.356 175.510 -0.007 0.000 1.044 54 N CA 1.524 54.567 53.050 -0.012 0.000 0.851 54 N CB -2.319 36.164 38.487 -0.007 0.000 1.136 54 N HN 0.676 nan 8.380 nan 0.000 0.572 55 T N -1.688 112.862 114.554 -0.006 0.000 2.868 55 T HA 0.459 4.809 4.350 0.000 0.000 0.292 55 T C 0.281 174.983 174.700 0.003 0.000 1.028 55 T CA -0.261 61.839 62.100 0.001 0.000 1.059 55 T CB 1.934 70.804 68.868 0.003 0.000 0.991 55 T HN 0.140 nan 8.240 nan 0.000 0.531 56 Q N 0.483 120.290 119.800 0.010 0.000 2.394 56 Q HA 0.711 5.051 4.340 0.000 0.000 0.273 56 Q C -1.064 174.952 176.000 0.027 0.000 1.089 56 Q CA -1.074 54.739 55.803 0.017 0.000 0.812 56 Q CB 2.692 31.441 28.738 0.018 0.000 1.353 56 Q HN 0.572 nan 8.270 nan 0.000 0.438 60 Y N 2.590 122.921 120.300 0.052 0.000 2.331 60 Y HA 0.533 5.083 4.550 0.000 0.000 0.326 60 Y C 0.309 176.270 175.900 0.103 0.000 1.020 60 Y CA -0.739 57.401 58.100 0.067 0.000 1.136 60 Y CB 1.390 39.886 38.460 0.060 0.000 1.157 60 Y HN 0.591 nan 8.280 nan 0.000 0.444 61 R N 2.995 123.248 120.500 -0.410 0.000 3.416 61 R HA -0.224 4.116 4.340 0.000 0.000 0.263 61 R C 1.089 177.422 176.300 0.055 0.000 1.053 61 R CA 0.774 56.783 56.100 -0.153 0.000 0.705 61 R CB -1.622 28.660 30.300 -0.030 0.000 1.124 61 R HN 0.995 nan 8.270 nan 0.000 0.444 62 G N 0.088 108.904 108.800 0.026 0.000 2.471 62 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 62 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 62 G C 0.778 175.712 174.900 0.057 0.000 1.125 62 G CA 0.707 45.843 45.100 0.060 0.000 0.775 62 G HN 0.350 nan 8.290 nan 0.000 0.548 63 D N 0.195 120.614 120.400 0.031 0.000 2.440 63 D HA 0.114 4.755 4.640 0.000 0.000 0.216 63 D C 0.353 176.652 176.300 -0.001 0.000 1.150 63 D CA -0.004 54.004 54.000 0.014 0.000 0.832 63 D CB 0.639 41.436 40.800 -0.006 0.000 0.992 63 D HN 0.416 nan 8.370 nan 0.000 0.502 64 E N 1.140 121.354 120.200 0.023 0.000 2.313 64 E HA 0.298 4.648 4.350 0.000 0.000 0.272 64 E C 0.290 176.849 176.600 -0.068 0.000 1.038 64 E CA -0.445 55.914 56.400 -0.068 0.000 0.863 64 E CB 1.659 31.270 29.700 -0.148 0.000 1.060 64 E HN -0.065 nan 8.360 nan 0.000 0.402 65 R N 1.830 122.200 120.500 -0.216 0.000 2.410 65 R HA 0.444 4.784 4.340 0.000 0.000 0.288 65 R C -0.641 175.402 176.300 -0.429 0.000 1.051 65 R CA -0.143 55.840 56.100 -0.196 0.000 1.021 65 R CB 0.530 30.726 30.300 -0.174 0.000 1.032 65 R HN 0.334 nan 8.270 nan 0.000 0.481 66 F N 1.325 121.132 119.950 -0.238 0.000 2.588 66 F HA 0.360 4.887 4.527 0.000 0.000 0.310 66 F C -2.099 173.590 175.800 -0.184 0.000 1.082 66 F CA -2.980 54.891 58.000 -0.215 0.000 0.929 66 F CB 1.924 40.751 39.000 -0.287 0.000 1.254 66 F HN 0.321 nan 8.300 nan 0.000 0.455 67 P HA 0.203 nan 4.420 nan 0.000 0.271 67 P C 0.323 177.731 177.300 0.181 0.000 1.226 67 P CA 0.023 63.167 63.100 0.074 0.000 0.765 67 P CB 0.655 32.396 31.700 0.068 0.000 0.835 68 M N 1.224 120.908 119.600 0.141 0.000 2.254 68 M HA -0.096 4.384 4.480 0.000 0.000 0.265 68 M C 1.039 177.477 176.300 0.230 0.000 1.066 68 M CA 0.935 56.401 55.300 0.276 0.000 1.123 68 M CB -0.658 32.047 32.600 0.175 0.000 1.388 68 M HN 0.415 nan 8.290 nan 0.000 0.425 69 C N -0.891 118.495 119.300 0.143 0.000 0.168 69 C HA -0.281 4.179 4.460 0.000 0.000 0.017 69 C C 2.144 177.199 174.990 0.109 0.000 0.171 69 C CA 0.707 59.791 59.018 0.110 0.000 0.499 69 C CB -1.803 26.000 27.740 0.105 0.000 3.212 69 C HN 0.554 nan 8.230 nan 0.000 1.118 70 S N 0.958 116.711 115.700 0.089 0.000 2.547 70 S HA -0.089 4.381 4.470 0.000 0.000 0.235 70 S C 1.686 176.344 174.600 0.096 0.000 0.980 70 S CA 1.565 59.816 58.200 0.086 0.000 0.941 70 S CB -0.480 62.760 63.200 0.066 0.000 0.763 70 S HN 0.975 nan 8.310 nan 0.000 0.532 71 T N 0.502 115.122 114.554 0.109 0.000 2.929 71 T HA -0.097 4.253 4.350 0.000 0.000 0.271 71 T C 1.867 176.682 174.700 0.192 0.000 1.085 71 T CA 1.295 63.468 62.100 0.122 0.000 1.125 71 T CB -0.583 68.345 68.868 0.100 0.000 0.874 71 T HN 0.468 nan 8.240 nan 0.000 0.494 72 S N 1.529 117.363 115.700 0.223 0.000 2.469 72 S HA -0.032 4.438 4.470 0.000 0.000 0.238 72 S C 1.839 176.578 174.600 0.231 0.000 0.998 72 S CA 0.510 58.895 58.200 0.308 0.000 0.957 72 S CB -0.513 62.846 63.200 0.265 0.000 0.764 72 S HN 0.624 nan 8.310 nan 0.000 0.514 73 K N 0.824 121.313 120.400 0.148 0.000 2.280 73 K HA 0.045 4.365 4.320 0.000 0.000 0.202 73 K C 1.827 178.476 176.600 0.083 0.000 1.047 73 K CA 1.015 57.359 56.287 0.095 0.000 0.942 73 K CB -0.375 32.162 32.500 0.062 0.000 0.739 73 K HN 0.287 nan 8.250 nan 0.000 0.457 74 V N 1.122 121.101 119.914 0.108 0.000 2.307 74 V HA -0.254 3.866 4.120 0.000 0.000 0.245 74 V C 2.237 178.388 176.094 0.095 0.000 1.045 74 V CA 1.631 63.994 62.300 0.105 0.000 1.024 74 V CB -0.303 31.589 31.823 0.114 0.000 0.651 74 V HN 0.333 nan 8.190 nan 0.000 0.449 75 M N 0.716 120.372 119.600 0.095 0.000 2.175 75 M HA -0.033 4.447 4.480 0.000 0.000 0.264 75 M C 2.013 178.325 176.300 0.020 0.000 1.063 75 M CA 2.078 57.397 55.300 0.033 0.000 1.119 75 M CB -0.642 31.813 32.600 -0.242 0.000 1.377 75 M HN 0.255 nan 8.290 nan 0.000 0.415 76 A N -0.297 122.551 122.820 0.047 0.000 1.873 76 A HA 0.075 4.395 4.320 0.000 0.000 0.215 76 A C 2.364 179.910 177.584 -0.063 0.000 1.186 76 A CA 1.921 53.959 52.037 0.001 0.000 0.616 76 A CB -1.446 17.581 19.000 0.045 0.000 0.823 76 A HN 0.612 nan 8.150 nan 0.000 0.442 77 A N -0.105 122.700 122.820 -0.027 0.000 1.902 77 A HA 0.144 4.465 4.320 0.000 0.000 0.217 77 A C 2.498 180.077 177.584 -0.008 0.000 1.181 77 A CA 2.148 54.176 52.037 -0.016 0.000 0.623 77 A CB -1.019 17.983 19.000 0.004 0.000 0.818 77 A HN 1.074 nan 8.150 nan 0.000 0.443 78 A N -0.206 122.594 122.820 -0.035 0.000 1.933 78 A HA 0.167 4.487 4.320 0.000 0.000 0.218 78 A C 2.479 179.729 177.584 -0.558 0.000 1.175 78 A CA 2.025 54.000 52.037 -0.102 0.000 0.628 78 A CB -0.936 18.116 19.000 0.086 0.000 0.814 78 A HN 1.047 nan 8.150 nan 0.000 0.444 79 A N -0.572 121.717 122.820 -0.885 0.000 1.902 79 A HA 0.012 4.332 4.320 0.000 0.000 0.217 79 A C 2.207 179.471 177.584 -0.533 0.000 1.181 79 A CA 1.753 53.031 52.037 -1.265 0.000 0.623 79 A CB -0.846 17.690 19.000 -0.774 0.000 0.818 79 A HN 0.384 nan 8.150 nan 0.000 0.443 80 V N 0.066 119.815 119.914 -0.276 0.000 2.358 80 V HA -0.235 3.885 4.120 0.000 0.000 0.246 80 V C 2.539 178.587 176.094 -0.077 0.000 1.047 80 V CA 1.793 64.019 62.300 -0.124 0.000 1.035 80 V CB -0.771 31.017 31.823 -0.057 0.000 0.658 80 V HN 0.561 nan 8.190 nan 0.000 0.452 81 L N 0.013 121.203 121.223 -0.055 0.000 2.042 81 L HA -0.228 4.113 4.340 0.000 0.000 0.210 81 L C 2.631 179.474 176.870 -0.045 0.000 1.076 81 L CA 1.834 56.669 54.840 -0.009 0.000 0.749 81 L CB -0.584 41.492 42.059 0.028 0.000 0.893 81 L HN 0.304 nan 8.230 nan 0.000 0.432 82 K N 0.423 120.753 120.400 -0.117 0.000 2.032 82 K HA -0.212 4.108 4.320 0.000 0.000 0.209 82 K C 2.059 178.647 176.600 -0.020 0.000 1.048 82 K CA 1.629 57.893 56.287 -0.038 0.000 0.927 82 K CB -0.254 32.241 32.500 -0.008 0.000 0.712 82 K HN 0.290 nan 8.250 nan 0.000 0.441 83 Q N -0.076 119.690 119.800 -0.056 0.000 2.135 83 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 83 Q C 1.982 177.979 176.000 -0.006 0.000 0.981 83 Q CA 1.846 57.636 55.803 -0.022 0.000 0.856 83 Q CB -0.239 28.479 28.738 -0.033 0.000 0.902 83 Q HN 0.570 nan 8.270 nan 0.000 0.425 84 S N 0.282 115.978 115.700 -0.007 0.000 2.474 84 S HA -0.134 4.336 4.470 0.000 0.000 0.235 84 S C 1.436 176.040 174.600 0.006 0.000 0.997 84 S CA 0.814 59.016 58.200 0.004 0.000 0.949 84 S CB -0.087 63.120 63.200 0.013 0.000 0.766 84 S HN 0.333 nan 8.310 nan 0.000 0.517 85 E N 1.134 121.339 120.200 0.009 0.000 2.204 85 E HA -0.085 4.265 4.350 0.000 0.000 0.195 85 E C 1.587 178.196 176.600 0.015 0.000 0.990 85 E CA 1.523 57.931 56.400 0.014 0.000 0.821 85 E CB -0.205 29.511 29.700 0.026 0.000 0.750 85 E HN 0.921 nan 8.360 nan 0.000 0.477 86 T N -2.477 112.086 114.554 0.015 0.000 3.044 86 T HA 0.163 4.513 4.350 0.000 0.000 0.260 86 T C 0.448 175.155 174.700 0.011 0.000 1.019 86 T CA -0.332 61.777 62.100 0.014 0.000 0.921 86 T CB 0.358 69.237 68.868 0.018 0.000 1.053 86 T HN -0.097 nan 8.240 nan 0.000 0.533 87 Q N 0.807 120.613 119.800 0.009 0.000 2.533 87 Q HA 0.357 4.698 4.340 0.000 0.000 0.251 87 Q C 0.506 176.511 176.000 0.007 0.000 0.966 87 Q CA -0.557 55.251 55.803 0.008 0.000 0.714 87 Q CB 1.898 30.640 28.738 0.007 0.000 1.284 87 Q HN -0.022 nan 8.270 nan 0.000 0.478 88 K N 0.997 121.401 120.400 0.006 0.000 2.209 88 K HA -0.141 4.179 4.320 0.000 0.000 0.204 88 K C 0.742 177.346 176.600 0.006 0.000 1.048 88 K CA 1.404 57.694 56.287 0.005 0.000 0.940 88 K CB 0.579 33.081 32.500 0.003 0.000 0.729 88 K HN 0.484 nan 8.250 nan 0.000 0.451 89 Q N 0.235 120.040 119.800 0.007 0.000 2.282 89 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 89 Q C 1.572 177.579 176.000 0.011 0.000 0.878 89 Q CA -0.051 55.757 55.803 0.009 0.000 0.944 89 Q CB 0.260 29.002 28.738 0.007 0.000 1.100 89 Q HN 0.173 nan 8.270 nan 0.000 0.509 90 L N 0.187 121.418 121.223 0.012 0.000 2.079 90 L HA -0.117 4.223 4.340 0.000 0.000 0.210 90 L C 1.687 178.569 176.870 0.020 0.000 1.081 90 L CA 1.650 56.497 54.840 0.013 0.000 0.752 90 L CB -0.375 41.690 42.059 0.011 0.000 0.896 90 L HN 0.190 nan 8.230 nan 0.000 0.433 91 L N -0.365 120.878 121.223 0.033 0.000 2.465 91 L HA -0.090 4.250 4.340 0.000 0.000 0.224 91 L C 1.352 178.248 176.870 0.042 0.000 1.145 91 L CA 0.370 55.244 54.840 0.056 0.000 0.834 91 L CB -0.572 41.541 42.059 0.091 0.000 0.944 91 L HN 0.368 nan 8.230 nan 0.000 0.451 92 N N -0.565 118.150 118.700 0.026 0.000 2.336 92 N HA 0.014 4.754 4.740 0.000 0.000 0.189 92 N C 0.205 175.718 175.510 0.006 0.000 1.113 92 N CA 0.182 53.242 53.050 0.017 0.000 0.858 92 N CB 0.194 38.690 38.487 0.014 0.000 0.970 92 N HN 0.399 nan 8.380 nan 0.000 0.471 93 Q N 2.186 121.989 119.800 0.005 0.000 2.271 93 Q HA 0.110 4.450 4.340 0.000 0.000 0.273 93 Q C -2.159 173.835 176.000 -0.010 0.000 1.051 93 Q CA -1.161 54.641 55.803 -0.001 0.000 0.901 93 Q CB 0.560 29.297 28.738 -0.000 0.000 1.174 93 Q HN 0.186 nan 8.270 nan 0.000 0.385 94 P HA 0.116 nan 4.420 nan 0.000 0.279 94 P C -0.845 176.444 177.300 -0.020 0.000 1.239 94 P CA -0.171 62.917 63.100 -0.020 0.000 0.789 94 P CB 1.066 32.757 31.700 -0.014 0.000 0.933 95 V N 3.262 123.159 119.914 -0.029 0.000 2.487 95 V HA 0.213 4.333 4.120 0.000 0.000 0.298 95 V C 0.524 176.604 176.094 -0.023 0.000 1.028 95 V CA -0.723 61.562 62.300 -0.025 0.000 0.860 95 V CB 1.458 33.262 31.823 -0.032 0.000 0.991 95 V HN 0.499 nan 8.190 nan 0.000 0.427 96 E N 4.549 124.741 120.200 -0.013 0.000 2.376 96 E HA 0.224 4.574 4.350 0.000 0.000 0.266 96 E C -0.862 175.735 176.600 -0.005 0.000 1.009 96 E CA -0.201 56.195 56.400 -0.006 0.000 0.902 96 E CB 0.923 30.622 29.700 -0.002 0.000 0.972 96 E HN 0.357 nan 8.360 nan 0.000 0.439 97 I N 3.957 124.528 120.570 0.002 0.000 2.330 97 I HA 0.244 4.414 4.170 0.000 0.000 0.289 97 I C 0.213 176.335 176.117 0.009 0.000 1.001 97 I CA -0.698 60.606 61.300 0.007 0.000 1.193 97 I CB 0.708 38.721 38.000 0.022 0.000 1.345 97 I HN 0.237 nan 8.210 nan 0.000 0.461 98 K N 7.264 127.666 120.400 0.004 0.000 2.166 98 K HA 0.477 4.797 4.320 0.000 0.000 0.245 98 K C -1.782 174.818 176.600 0.001 0.000 0.967 98 K CA -1.969 54.320 56.287 0.003 0.000 0.863 98 K CB 1.448 33.949 32.500 0.002 0.000 1.107 98 K HN 0.040 nan 8.250 nan 0.000 0.436 99 P HA -0.208 nan 4.420 nan 0.000 0.216 99 P C 0.832 178.131 177.300 -0.001 0.000 1.154 99 P CA 1.639 64.737 63.100 -0.003 0.000 0.865 99 P CB 0.198 31.896 31.700 -0.004 0.000 0.789 100 A N -0.789 122.032 122.820 0.001 0.000 2.168 100 A HA -0.144 4.176 4.320 0.000 0.000 0.215 100 A C 1.704 179.290 177.584 0.003 0.000 1.152 100 A CA 1.418 53.457 52.037 0.002 0.000 0.716 100 A CB -0.979 18.023 19.000 0.003 0.000 0.794 100 A HN 0.097 nan 8.150 nan 0.000 0.465 101 D N -0.230 120.171 120.400 0.002 0.000 2.323 101 D HA 0.080 4.720 4.640 0.000 0.000 0.209 101 D C 0.576 176.877 176.300 0.002 0.000 0.973 101 D CA 0.228 54.230 54.000 0.003 0.000 0.874 101 D CB -0.079 40.721 40.800 0.000 0.000 0.930 101 D HN 0.388 nan 8.370 nan 0.000 0.521 102 L N 1.422 122.645 121.223 -0.001 0.000 2.453 102 L HA 0.097 4.437 4.340 0.000 0.000 0.272 102 L C 1.116 177.990 176.870 0.007 0.000 1.182 102 L CA -0.314 54.524 54.840 -0.004 0.000 0.858 102 L CB 0.923 42.976 42.059 -0.011 0.000 1.120 102 L HN -0.138 nan 8.230 nan 0.000 0.474 103 V N 0.207 120.129 119.914 0.013 0.000 6.654 103 V HA 0.370 4.490 4.120 0.000 0.000 0.271 103 V C 0.900 177.019 176.094 0.043 0.000 1.660 103 V CA -0.020 62.297 62.300 0.029 0.000 0.586 103 V CB 0.717 32.563 31.823 0.038 0.000 1.532 103 V HN 0.820 nan 8.190 nan 0.000 0.371 104 N N -0.911 117.833 118.700 0.073 0.000 2.405 104 N HA 0.073 4.813 4.740 0.000 0.000 0.175 104 N C -0.091 175.524 175.510 0.176 0.000 1.051 104 N CA 0.675 53.784 53.050 0.099 0.000 0.899 104 N CB 0.396 38.939 38.487 0.093 0.000 1.000 104 N HN 0.843 nan 8.380 nan 0.000 0.451 105 Y N 1.388 121.699 120.300 0.017 0.000 2.317 105 Y HA 0.320 4.870 4.550 0.000 0.000 0.329 105 Y C -1.504 174.408 175.900 0.020 0.000 1.101 105 Y CA -0.978 57.134 58.100 0.021 0.000 1.228 105 Y CB 0.704 39.181 38.460 0.028 0.000 1.123 105 Y HN 0.113 nan 8.280 nan 0.000 0.457 106 N N 6.660 125.088 118.700 -0.453 0.000 2.700 106 N HA 0.129 4.869 4.740 0.000 0.000 0.242 106 N C -2.885 172.416 175.510 -0.349 0.000 1.541 106 N CA -1.217 51.644 53.050 -0.315 0.000 0.764 106 N CB 1.380 39.792 38.487 -0.125 0.000 1.319 106 N HN 0.388 nan 8.380 nan 0.000 0.518 107 P HA -0.039 nan 4.420 nan 0.000 0.220 107 P C 1.321 178.465 177.300 -0.260 0.000 1.148 107 P CA 0.648 63.527 63.100 -0.369 0.000 0.803 107 P CB 0.542 32.014 31.700 -0.380 0.000 0.782 108 I N 0.048 120.476 120.570 -0.237 0.000 2.429 108 I HA 0.027 4.197 4.170 0.000 0.000 0.247 108 I C 2.584 178.704 176.117 0.005 0.000 1.099 108 I CA 0.830 62.039 61.300 -0.152 0.000 1.422 108 I CB -2.075 35.815 38.000 -0.183 0.000 1.112 108 I HN -0.109 nan 8.210 nan 0.000 0.430 109 A N 1.642 124.450 122.820 -0.020 0.000 1.972 109 A HA -0.212 4.108 4.320 0.000 0.000 0.219 109 A C 2.157 179.755 177.584 0.023 0.000 1.169 109 A CA 1.745 53.805 52.037 0.038 0.000 0.635 109 A CB -0.823 18.168 19.000 -0.016 0.000 0.810 109 A HN 0.666 nan 8.150 nan 0.000 0.446 110 E N 0.215 120.383 120.200 -0.053 0.000 2.268 110 E HA -0.182 4.168 4.350 0.000 0.000 0.195 110 E C 1.476 178.016 176.600 -0.099 0.000 0.995 110 E CA 1.178 57.538 56.400 -0.066 0.000 0.836 110 E CB -0.280 29.369 29.700 -0.084 0.000 0.763 110 E HN 0.599 nan 8.360 nan 0.000 0.491 111 K N -0.017 120.284 120.400 -0.164 0.000 2.365 111 K HA -0.037 4.284 4.320 0.000 0.000 0.199 111 K C 0.999 177.318 176.600 -0.469 0.000 1.045 111 K CA 0.769 56.856 56.287 -0.333 0.000 0.962 111 K CB 0.056 32.284 32.500 -0.453 0.000 0.759 111 K HN 0.393 nan 8.250 nan 0.000 0.469 112 H N -0.408 118.626 119.070 -0.059 0.000 2.784 112 H HA 0.145 4.701 4.556 0.000 0.000 0.273 112 H C -0.019 175.287 175.328 -0.038 0.000 1.112 112 H CA -0.268 55.753 56.048 -0.046 0.000 1.162 112 H CB 0.463 30.195 29.762 -0.049 0.000 1.586 112 H HN -0.157 nan 8.280 nan 0.000 0.548 113 V N 2.907 122.839 119.914 0.030 0.000 2.694 113 V HA -0.136 3.984 4.120 0.000 0.000 0.306 113 V C 0.985 177.085 176.094 0.010 0.000 1.054 113 V CA 0.542 62.850 62.300 0.015 0.000 1.161 113 V CB 0.291 32.109 31.823 -0.009 0.000 0.916 113 V HN 0.668 nan 8.190 nan 0.000 0.490 114 N N 2.208 120.915 118.700 0.012 0.000 2.878 114 N HA -0.153 4.587 4.740 0.000 0.000 0.247 114 N C 0.262 175.782 175.510 0.016 0.000 1.021 114 N CA 1.313 54.368 53.050 0.009 0.000 0.873 114 N CB -1.082 37.405 38.487 0.000 0.000 1.128 114 N HN 0.932 nan 8.380 nan 0.000 0.571 115 G N -1.113 107.707 108.800 0.033 0.000 3.252 115 G HA2 0.740 4.700 3.960 0.000 0.000 0.181 115 G HA3 0.740 4.700 3.960 0.000 0.000 0.181 115 G C -0.465 174.456 174.900 0.036 0.000 1.187 115 G CA 0.508 45.633 45.100 0.042 0.000 0.886 115 G HN 0.353 nan 8.290 nan 0.000 0.615 116 T N -2.530 112.044 114.554 0.032 0.000 2.906 116 T HA 0.747 5.097 4.350 0.000 0.000 0.295 116 T C -0.621 174.029 174.700 -0.084 0.000 1.075 116 T CA -0.645 61.447 62.100 -0.014 0.000 1.005 116 T CB 1.986 70.844 68.868 -0.015 0.000 1.136 116 T HN 0.403 nan 8.240 nan 0.000 0.498 117 M N 2.225 121.747 119.600 -0.130 0.000 2.464 117 M HA 0.468 4.948 4.480 0.000 0.000 0.308 117 M C 0.319 176.548 176.300 -0.118 0.000 1.127 117 M CA -0.842 54.331 55.300 -0.212 0.000 0.913 117 M CB 2.807 35.235 32.600 -0.287 0.000 1.689 117 M HN 1.003 nan 8.290 nan 0.000 0.445 118 T N -0.918 113.576 114.554 -0.100 0.000 2.828 118 T HA 0.378 4.728 4.350 0.000 0.000 0.290 118 T C 1.026 175.697 174.700 -0.048 0.000 1.019 118 T CA -0.710 61.360 62.100 -0.051 0.000 1.031 118 T CB 0.721 69.576 68.868 -0.021 0.000 1.001 118 T HN 0.658 nan 8.240 nan 0.000 0.531 119 L N 1.083 122.294 121.223 -0.021 0.000 2.131 119 L HA -0.020 4.320 4.340 0.000 0.000 0.210 119 L C 3.118 179.986 176.870 -0.004 0.000 1.092 119 L CA 1.429 56.257 54.840 -0.020 0.000 0.759 119 L CB -0.953 41.106 42.059 -0.001 0.000 0.903 119 L HN 0.968 nan 8.230 nan 0.000 0.435 120 A N -0.009 122.847 122.820 0.059 0.000 1.877 120 A HA -0.231 4.089 4.320 0.000 0.000 0.216 120 A C 2.170 179.762 177.584 0.013 0.000 1.186 120 A CA 1.700 53.831 52.037 0.156 0.000 0.620 120 A CB -0.416 18.720 19.000 0.226 0.000 0.822 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 E N -0.313 119.870 120.200 -0.028 0.000 2.110 121 E HA -0.147 4.204 4.350 0.000 0.000 0.193 121 E C 1.947 178.455 176.600 -0.154 0.000 0.988 121 E CA 1.140 57.487 56.400 -0.088 0.000 0.804 121 E CB -0.283 29.338 29.700 -0.130 0.000 0.745 121 E HN 0.631 nan 8.360 nan 0.000 0.458 122 L N 0.564 121.697 121.223 -0.151 0.000 2.056 122 L HA -0.159 4.182 4.340 0.000 0.000 0.207 122 L C 2.530 179.265 176.870 -0.226 0.000 1.078 122 L CA 0.807 55.554 54.840 -0.155 0.000 0.749 122 L CB -0.236 41.756 42.059 -0.112 0.000 0.901 122 L HN 0.026 nan 8.230 nan 0.000 0.433 123 S N -0.000 115.499 115.700 -0.334 0.000 2.356 123 S HA -0.189 4.281 4.470 0.000 0.000 0.223 123 S C 2.219 176.302 174.600 -0.861 0.000 1.032 123 S CA 1.278 59.112 58.200 -0.609 0.000 1.005 123 S CB -0.370 62.317 63.200 -0.856 0.000 0.867 123 S HN 0.497 nan 8.310 nan 0.000 0.449 124 A N 1.539 123.816 122.820 -0.905 0.000 1.902 124 A HA 0.108 4.428 4.320 0.000 0.000 0.217 124 A C 2.349 179.785 177.584 -0.247 0.000 1.181 124 A CA 1.740 53.341 52.037 -0.727 0.000 0.623 124 A CB -1.073 17.741 19.000 -0.310 0.000 0.818 124 A HN 0.516 nan 8.150 nan 0.000 0.443 125 A N -0.178 122.559 122.820 -0.138 0.000 1.898 125 A HA 0.201 4.521 4.320 0.000 0.000 0.216 125 A C 2.515 180.118 177.584 0.031 0.000 1.181 125 A CA 1.999 54.050 52.037 0.023 0.000 0.620 125 A CB -1.037 17.932 19.000 -0.052 0.000 0.819 125 A HN 1.033 nan 8.150 nan 0.000 0.442 126 A N -0.255 122.522 122.820 -0.072 0.000 1.883 126 A HA -0.070 4.250 4.320 0.000 0.000 0.217 126 A C 2.203 179.770 177.584 -0.027 0.000 1.186 126 A CA 1.637 53.651 52.037 -0.038 0.000 0.624 126 A CB -0.592 18.363 19.000 -0.074 0.000 0.822 126 A HN 0.468 nan 8.150 nan 0.000 0.444 127 L N -1.435 119.723 121.223 -0.109 0.000 2.095 127 L HA -0.144 4.196 4.340 0.000 0.000 0.204 127 L C 2.779 179.621 176.870 -0.046 0.000 1.080 127 L CA 1.313 56.111 54.840 -0.070 0.000 0.759 127 L CB -0.411 41.582 42.059 -0.109 0.000 0.914 127 L HN 0.469 nan 8.230 nan 0.000 0.439 128 Q N -1.718 118.038 119.800 -0.073 0.000 2.376 128 Q HA -0.022 4.318 4.340 0.000 0.000 0.206 128 Q C 1.015 176.783 176.000 -0.386 0.000 0.921 128 Q CA 0.822 56.511 55.803 -0.191 0.000 0.911 128 Q CB 0.461 29.074 28.738 -0.209 0.000 1.032 128 Q HN 0.503 nan 8.270 nan 0.000 0.510 129 Y N -1.315 119.001 120.300 0.026 0.000 2.453 129 Y HA 0.237 4.787 4.550 -0.000 0.000 0.247 129 Y C 0.775 176.768 175.900 0.154 0.000 1.124 129 Y CA -0.199 57.949 58.100 0.079 0.000 1.243 129 Y CB 1.244 39.730 38.460 0.042 0.000 1.213 129 Y HN -0.176 nan 8.280 nan 0.000 0.523 130 S N 1.413 117.237 115.700 0.207 0.000 3.635 130 S HA -0.212 4.258 4.470 0.000 0.000 0.328 130 S C -0.190 174.575 174.600 0.275 0.000 1.135 130 S CA 0.574 58.894 58.200 0.199 0.000 0.942 130 S CB -1.281 62.017 63.200 0.163 0.000 0.930 130 S HN 0.575 nan 8.310 nan 0.000 0.512 131 D N 0.794 121.304 120.400 0.184 0.000 2.401 131 D HA 0.118 4.758 4.640 0.000 0.000 0.254 131 D C 1.196 177.544 176.300 0.080 0.000 1.192 131 D CA -0.054 53.996 54.000 0.083 0.000 0.885 131 D CB 0.397 41.193 40.800 -0.008 0.000 1.147 131 D HN 0.356 nan 8.370 nan 0.000 0.478 132 N N 2.072 120.833 118.700 0.101 0.000 2.300 132 N HA -0.087 4.653 4.740 0.000 0.000 0.179 132 N C 1.536 177.070 175.510 0.041 0.000 1.016 132 N CA 0.698 53.801 53.050 0.088 0.000 0.876 132 N CB -0.036 38.522 38.487 0.119 0.000 0.979 132 N HN 0.421 nan 8.380 nan 0.000 0.432 133 T N 0.945 115.508 114.554 0.015 0.000 2.746 133 T HA -0.074 4.276 4.350 0.000 0.000 0.267 133 T C 1.956 176.650 174.700 -0.009 0.000 1.039 133 T CA 1.375 63.475 62.100 -0.000 0.000 1.142 133 T CB -0.310 68.549 68.868 -0.015 0.000 0.866 133 T HN 0.305 nan 8.240 nan 0.000 0.444 134 A N 1.581 124.390 122.820 -0.019 0.000 1.883 134 A HA -0.135 4.185 4.320 0.000 0.000 0.217 134 A C 2.257 179.825 177.584 -0.027 0.000 1.186 134 A CA 2.102 54.117 52.037 -0.037 0.000 0.624 134 A CB -0.743 18.224 19.000 -0.054 0.000 0.822 134 A HN 0.433 nan 8.150 nan 0.000 0.444 135 M N 0.665 120.263 119.600 -0.003 0.000 2.080 135 M HA -0.165 4.315 4.480 0.000 0.000 0.260 135 M C 1.375 177.684 176.300 0.014 0.000 1.068 135 M CA 2.119 57.425 55.300 0.011 0.000 1.109 135 M CB -0.915 31.707 32.600 0.038 0.000 1.342 135 M HN 0.399 nan 8.290 nan 0.000 0.405 136 N N 0.174 118.884 118.700 0.016 0.000 2.223 136 N HA -0.131 4.609 4.740 0.000 0.000 0.185 136 N C 1.504 177.018 175.510 0.007 0.000 1.016 136 N CA 1.097 54.157 53.050 0.017 0.000 0.863 136 N CB -0.332 38.165 38.487 0.018 0.000 0.983 136 N HN 0.367 nan 8.380 nan 0.000 0.429 137 K N 0.882 121.279 120.400 -0.006 0.000 2.097 137 K HA 0.051 4.371 4.320 0.000 0.000 0.205 137 K C 2.125 178.716 176.600 -0.015 0.000 1.050 137 K CA 0.379 56.658 56.287 -0.013 0.000 0.938 137 K CB -0.520 31.965 32.500 -0.026 0.000 0.718 137 K HN 0.268 nan 8.250 nan 0.000 0.442 138 L N 0.515 121.726 121.223 -0.019 0.000 2.017 138 L HA -0.150 4.190 4.340 0.000 0.000 0.208 138 L C 2.453 179.321 176.870 -0.003 0.000 1.073 138 L CA 1.160 55.988 54.840 -0.021 0.000 0.745 138 L CB -0.565 41.476 42.059 -0.030 0.000 0.894 138 L HN 0.052 nan 8.230 nan 0.000 0.432 139 I N 0.135 120.713 120.570 0.014 0.000 2.208 139 I HA -0.294 3.876 4.170 0.000 0.000 0.245 139 I C 2.841 178.972 176.117 0.023 0.000 1.097 139 I CA 1.225 62.543 61.300 0.030 0.000 1.363 139 I CB -0.493 37.533 38.000 0.043 0.000 1.051 139 I HN 0.214 nan 8.210 nan 0.000 0.413 140 A N 0.295 123.124 122.820 0.014 0.000 1.902 140 A HA -0.291 4.029 4.320 0.000 0.000 0.217 140 A C 2.244 179.833 177.584 0.008 0.000 1.181 140 A CA 1.963 54.007 52.037 0.012 0.000 0.623 140 A CB -0.638 18.366 19.000 0.007 0.000 0.818 140 A HN 0.447 nan 8.150 nan 0.000 0.443 141 Q N 0.098 119.899 119.800 0.001 0.000 2.181 141 Q HA -0.047 4.293 4.340 0.000 0.000 0.205 141 Q C 1.424 177.424 176.000 -0.000 0.000 0.980 141 Q CA 1.629 57.430 55.803 -0.003 0.000 0.862 141 Q CB -0.547 28.183 28.738 -0.013 0.000 0.905 141 Q HN 0.637 nan 8.270 nan 0.000 0.429 142 L N -1.294 119.932 121.223 0.004 0.000 2.592 142 L HA 0.315 4.655 4.340 0.000 0.000 0.227 142 L C 1.071 177.959 176.870 0.029 0.000 1.127 142 L CA 0.337 55.185 54.840 0.013 0.000 0.884 142 L CB -0.031 42.036 42.059 0.013 0.000 1.065 142 L HN 0.467 nan 8.230 nan 0.000 0.457 143 G N -0.233 108.582 108.800 0.025 0.000 2.132 143 G HA2 -0.023 3.937 3.960 0.000 0.000 0.234 143 G HA3 -0.023 3.937 3.960 0.000 0.000 0.234 143 G C 0.518 175.438 174.900 0.034 0.000 0.989 143 G CA -0.056 45.061 45.100 0.028 0.000 0.676 143 G HN 0.853 nan 8.290 nan 0.000 0.522 144 G N -1.800 107.023 108.800 0.038 0.000 2.479 144 G HA2 0.319 4.279 3.960 0.000 0.000 0.686 144 G HA3 0.319 4.279 3.960 0.000 0.000 0.686 144 G C -1.148 173.788 174.900 0.059 0.000 1.295 144 G CA 0.150 45.275 45.100 0.042 0.000 0.922 144 G HN 0.446 nan 8.290 nan 0.000 0.582 145 P HA -0.063 nan 4.420 nan 0.000 0.216 145 P C 2.063 179.428 177.300 0.109 0.000 1.153 145 P CA 2.401 65.551 63.100 0.084 0.000 0.858 145 P CB -0.099 31.635 31.700 0.058 0.000 0.789 146 G N -0.716 108.135 108.800 0.085 0.000 2.470 146 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 146 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 146 G C 1.722 176.687 174.900 0.109 0.000 1.121 146 G CA 0.793 45.949 45.100 0.094 0.000 0.766 146 G HN 0.375 nan 8.290 nan 0.000 0.553 147 G N 0.471 109.330 108.800 0.098 0.000 2.422 147 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 147 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 147 G C 1.704 176.689 174.900 0.141 0.000 1.140 147 G CA 1.140 46.301 45.100 0.102 0.000 0.775 147 G HN 0.322 nan 8.290 nan 0.000 0.545 148 V N 1.031 121.045 119.914 0.167 0.000 2.358 148 V HA -0.157 3.963 4.120 0.000 0.000 0.246 148 V C 3.100 179.362 176.094 0.280 0.000 1.047 148 V CA 2.253 64.686 62.300 0.221 0.000 1.035 148 V CB -1.080 30.906 31.823 0.272 0.000 0.658 148 V HN 0.356 nan 8.190 nan 0.000 0.452 149 T N 0.837 115.598 114.554 0.344 0.000 2.720 149 T HA -0.201 4.149 4.350 0.000 0.000 0.268 149 T C 2.114 176.924 174.700 0.184 0.000 1.037 149 T CA 1.729 64.035 62.100 0.344 0.000 1.144 149 T CB -0.512 68.509 68.868 0.255 0.000 0.864 149 T HN 0.572 nan 8.240 nan 0.000 0.444 150 A N 1.177 124.088 122.820 0.151 0.000 1.908 150 A HA -0.084 4.236 4.320 0.000 0.000 0.218 150 A C 2.023 179.670 177.584 0.104 0.000 1.181 150 A CA 1.599 53.701 52.037 0.109 0.000 0.627 150 A CB -0.990 18.073 19.000 0.104 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.445 151 F N 1.028 120.977 119.950 -0.001 0.000 2.134 151 F HA -0.020 4.508 4.527 0.000 0.000 0.299 151 F C 2.491 178.249 175.800 -0.071 0.000 1.097 151 F CA 1.049 59.029 58.000 -0.034 0.000 1.264 151 F CB -0.624 38.348 39.000 -0.047 0.000 1.001 151 F HN 0.251 nan 8.300 nan 0.000 0.479 152 A N 1.187 123.857 122.820 -0.251 0.000 1.892 152 A HA -0.224 4.096 4.320 0.000 0.000 0.218 152 A C 2.343 179.778 177.584 -0.250 0.000 1.188 152 A CA 1.808 53.624 52.037 -0.369 0.000 0.631 152 A CB -0.698 18.120 19.000 -0.304 0.000 0.822 152 A HN 0.369 nan 8.150 nan 0.000 0.447 153 R N -0.501 119.933 120.500 -0.110 0.000 2.096 153 R HA -0.056 4.284 4.340 0.000 0.000 0.235 153 R C 2.346 178.577 176.300 -0.114 0.000 1.127 153 R CA 1.358 57.416 56.100 -0.070 0.000 0.968 153 R CB -1.224 29.070 30.300 -0.009 0.000 0.861 153 R HN 0.548 nan 8.270 nan 0.000 0.440 154 A N 1.608 124.336 122.820 -0.154 0.000 2.070 154 A HA -0.086 4.235 4.320 0.000 0.000 0.220 154 A C 1.934 179.393 177.584 -0.209 0.000 1.159 154 A CA 1.166 53.116 52.037 -0.145 0.000 0.656 154 A CB -0.483 18.458 19.000 -0.098 0.000 0.800 154 A HN 0.456 nan 8.150 nan 0.000 0.453 155 I N -5.478 114.884 120.570 -0.347 0.000 3.889 155 I HA 0.564 4.734 4.170 0.000 0.000 0.332 155 I C 0.940 176.948 176.117 -0.182 0.000 1.493 155 I CA 0.402 61.527 61.300 -0.290 0.000 1.158 155 I CB -0.013 37.713 38.000 -0.457 0.000 1.117 155 I HN 0.263 nan 8.210 nan 0.000 0.411 156 G N 1.309 110.027 108.800 -0.137 0.000 2.157 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.239 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.239 156 G C -0.204 174.659 174.900 -0.062 0.000 0.982 156 G CA 0.239 45.292 45.100 -0.078 0.000 0.650 156 G HN 0.573 nan 8.290 nan 0.000 0.527 157 D N 0.903 121.255 120.400 -0.081 0.000 2.380 157 D HA 0.379 5.019 4.640 0.000 0.000 0.230 157 D C 1.239 177.545 176.300 0.010 0.000 1.154 157 D CA -0.313 53.669 54.000 -0.031 0.000 0.859 157 D CB 0.427 41.197 40.800 -0.049 0.000 1.045 157 D HN 0.501 nan 8.370 nan 0.000 0.495 158 E N 1.580 121.793 120.200 0.022 0.000 2.479 158 E HA 0.024 4.374 4.350 0.000 0.000 0.193 158 E C 0.707 177.337 176.600 0.050 0.000 1.049 158 E CA 0.256 56.674 56.400 0.030 0.000 0.870 158 E CB 0.702 30.410 29.700 0.013 0.000 0.944 158 E HN 0.390 nan 8.360 nan 0.000 0.492 159 T N 0.455 115.055 114.554 0.076 0.000 3.071 159 T HA 0.036 4.386 4.350 0.000 0.000 0.239 159 T C 0.343 175.104 174.700 0.102 0.000 0.997 159 T CA -0.391 61.750 62.100 0.068 0.000 1.134 159 T CB -0.086 68.816 68.868 0.056 0.000 0.928 159 T HN 0.100 nan 8.240 nan 0.000 0.453 160 F N 5.145 125.095 119.950 0.001 0.000 2.635 160 F HA 0.150 4.677 4.527 0.000 0.000 0.379 160 F C 0.584 176.394 175.800 0.016 0.000 1.094 160 F CA -0.261 57.748 58.000 0.015 0.000 1.300 160 F CB 0.406 39.425 39.000 0.031 0.000 1.035 160 F HN 0.072 nan 8.300 nan 0.000 0.581 161 R N 6.034 126.235 120.500 -0.497 0.000 2.548 161 R HA 0.647 4.987 4.340 0.000 0.000 0.280 161 R C -2.401 173.563 176.300 -0.559 0.000 1.061 161 R CA -1.207 54.697 56.100 -0.327 0.000 0.915 161 R CB 1.330 31.550 30.300 -0.132 0.000 1.210 161 R HN 0.648 nan 8.270 nan 0.000 0.442 162 L N 2.669 123.720 121.223 -0.286 0.000 2.305 162 L HA 0.406 4.746 4.340 0.000 0.000 0.284 162 L C -0.250 176.605 176.870 -0.026 0.000 1.013 162 L CA 0.144 54.901 54.840 -0.138 0.000 0.819 162 L CB 1.619 43.721 42.059 0.070 0.000 1.227 162 L HN 0.816 nan 8.230 nan 0.000 0.417 163 D N 3.507 123.885 120.400 -0.037 0.000 2.473 163 D HA 0.188 4.828 4.640 0.000 0.000 0.230 163 D C 0.236 176.538 176.300 0.003 0.000 1.097 163 D CA 0.240 54.232 54.000 -0.014 0.000 0.861 163 D CB 1.073 41.854 40.800 -0.032 0.000 1.114 163 D HN 0.438 nan 8.370 nan 0.000 0.500 164 R N 0.295 120.798 120.500 0.005 0.000 2.855 164 R HA 0.386 4.726 4.340 0.000 0.000 0.266 164 R C -0.087 176.229 176.300 0.028 0.000 1.034 164 R CA -0.559 55.550 56.100 0.015 0.000 0.944 164 R CB 1.851 32.158 30.300 0.011 0.000 1.219 164 R HN -0.071 nan 8.270 nan 0.000 0.474 165 T N -1.672 112.900 114.554 0.030 0.000 2.810 165 T HA 0.284 4.634 4.350 0.000 0.000 0.277 165 T C 0.128 174.851 174.700 0.038 0.000 0.973 165 T CA -0.943 61.179 62.100 0.036 0.000 0.949 165 T CB 0.783 69.670 68.868 0.031 0.000 1.075 165 T HN 0.246 nan 8.240 nan 0.000 0.537 166 E N 2.130 122.356 120.200 0.043 0.000 2.354 166 E HA 0.186 4.536 4.350 0.000 0.000 0.269 166 E C -1.560 175.066 176.600 0.043 0.000 1.036 166 E CA -1.974 54.455 56.400 0.048 0.000 0.876 166 E CB 1.124 30.859 29.700 0.058 0.000 1.009 166 E HN 0.527 nan 8.360 nan 0.000 0.416 167 P HA 0.008 nan 4.420 nan 0.000 0.267 167 P C 0.930 178.255 177.300 0.043 0.000 1.289 167 P CA 0.443 63.572 63.100 0.049 0.000 0.866 167 P CB 0.192 31.923 31.700 0.051 0.000 1.309 168 T N -1.332 113.244 114.554 0.036 0.000 3.072 168 T HA -0.096 4.254 4.350 0.000 0.000 0.266 168 T C 1.685 176.404 174.700 0.031 0.000 1.127 168 T CA 0.636 62.755 62.100 0.032 0.000 1.107 168 T CB -1.240 67.643 68.868 0.025 0.000 0.910 168 T HN 0.064 nan 8.240 nan 0.000 0.513 169 L N -0.191 121.052 121.223 0.032 0.000 2.549 169 L HA 0.255 4.595 4.340 0.000 0.000 0.230 169 L C 1.399 178.292 176.870 0.037 0.000 1.162 169 L CA 1.143 56.000 54.840 0.027 0.000 0.834 169 L CB -1.083 40.993 42.059 0.029 0.000 0.947 169 L HN 0.080 nan 8.230 nan 0.000 0.452 170 N N 0.054 118.783 118.700 0.049 0.000 2.270 170 N HA -0.006 4.734 4.740 0.000 0.000 0.198 170 N C 1.454 177.010 175.510 0.076 0.000 1.117 170 N CA 0.945 54.032 53.050 0.062 0.000 0.845 170 N CB 0.043 38.565 38.487 0.058 0.000 0.980 170 N HN 0.665 nan 8.380 nan 0.000 0.486 171 T N -1.392 113.203 114.554 0.069 0.000 2.833 171 T HA -0.032 4.318 4.350 0.000 0.000 0.269 171 T C 1.293 176.087 174.700 0.155 0.000 1.054 171 T CA 0.965 63.126 62.100 0.102 0.000 1.135 171 T CB -0.206 68.708 68.868 0.076 0.000 0.869 171 T HN 0.223 nan 8.240 nan 0.000 0.466 172 A N 0.701 123.569 122.820 0.081 0.000 2.822 172 A HA -0.127 4.193 4.320 0.000 0.000 0.287 172 A C 0.338 177.843 177.584 -0.131 0.000 1.479 172 A CA 0.636 52.700 52.037 0.045 0.000 0.779 172 A CB -2.773 16.311 19.000 0.141 0.000 1.022 172 A HN 0.737 nan 8.150 nan 0.000 0.532 173 I N 0.541 121.004 120.570 -0.179 0.000 2.556 173 I HA 0.204 4.374 4.170 0.000 0.000 0.284 173 I C -1.689 174.153 176.117 -0.458 0.000 1.114 173 I CA -1.758 59.283 61.300 -0.431 0.000 1.418 173 I CB 0.514 38.415 38.000 -0.165 0.000 1.394 173 I HN 0.117 nan 8.210 nan 0.000 0.552 174 P HA 0.035 nan 4.420 nan 0.000 0.265 174 P C 0.814 177.958 177.300 -0.260 0.000 1.193 174 P CA 0.635 63.499 63.100 -0.392 0.000 0.765 174 P CB 0.623 32.101 31.700 -0.371 0.000 0.823 175 G N 1.821 110.488 108.800 -0.221 0.000 2.205 175 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 175 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 175 G C 0.166 174.980 174.900 -0.143 0.000 0.980 175 G CA 0.092 45.091 45.100 -0.168 0.000 0.632 175 G HN 0.651 nan 8.290 nan 0.000 0.533 176 D N 1.196 121.507 120.400 -0.149 0.000 2.317 176 D HA 0.449 5.089 4.640 0.000 0.000 0.252 176 D C -0.185 176.047 176.300 -0.113 0.000 1.174 176 D CA -1.739 52.192 54.000 -0.115 0.000 0.866 176 D CB 1.468 42.204 40.800 -0.105 0.000 1.127 176 D HN 0.178 nan 8.370 nan 0.000 0.467 177 P HA 0.004 nan 4.420 nan 0.000 0.236 177 P C 0.079 177.321 177.300 -0.095 0.000 1.177 177 P CA 0.070 63.111 63.100 -0.098 0.000 0.773 177 P CB 0.412 32.063 31.700 -0.082 0.000 0.878 178 R N 1.801 122.252 120.500 -0.081 0.000 2.570 178 R HA 0.019 4.359 4.340 0.000 0.000 0.277 178 R C 0.253 176.496 176.300 -0.094 0.000 1.039 178 R CA 0.277 56.330 56.100 -0.077 0.000 1.065 178 R CB -0.392 29.876 30.300 -0.053 0.000 0.964 178 R HN 0.130 nan 8.270 nan 0.000 0.428 179 D N 0.340 120.663 120.400 -0.129 0.000 2.746 179 D HA -0.151 4.489 4.640 0.000 0.000 0.236 179 D C -0.252 175.952 176.300 -0.160 0.000 1.129 179 D CA 1.704 55.611 54.000 -0.155 0.000 0.691 179 D CB -1.089 39.666 40.800 -0.075 0.000 1.077 179 D HN 0.740 nan 8.370 nan 0.000 0.432 180 T N -3.808 110.627 114.554 -0.198 0.000 2.930 180 T HA 0.750 5.100 4.350 0.000 0.000 0.290 180 T C 0.021 174.599 174.700 -0.202 0.000 1.052 180 T CA -0.450 61.551 62.100 -0.164 0.000 1.017 180 T CB 3.559 72.347 68.868 -0.133 0.000 1.137 180 T HN 0.040 nan 8.240 nan 0.000 0.511 181 T N -0.011 114.451 114.554 -0.153 0.000 2.681 181 T HA 0.722 5.072 4.350 0.000 0.000 0.296 181 T C -0.893 173.744 174.700 -0.105 0.000 1.157 181 T CA -0.226 61.818 62.100 -0.093 0.000 1.025 181 T CB 1.367 70.246 68.868 0.017 0.000 1.441 181 T HN 1.215 nan 8.240 nan 0.000 0.504 182 T N 0.215 114.743 114.554 -0.043 0.000 2.945 182 T HA 0.572 4.922 4.350 0.000 0.000 0.286 182 T C -2.132 172.552 174.700 -0.028 0.000 1.025 182 T CA -1.730 60.365 62.100 -0.009 0.000 1.039 182 T CB 1.302 70.185 68.868 0.025 0.000 1.068 182 T HN 0.263 nan 8.240 nan 0.000 0.497 183 P HA -0.090 nan 4.420 nan 0.000 0.215 183 P C 1.710 179.061 177.300 0.086 0.000 1.153 183 P CA 0.850 63.992 63.100 0.070 0.000 0.853 183 P CB 0.068 31.809 31.700 0.068 0.000 0.788 184 R N -0.092 120.446 120.500 0.063 0.000 2.083 184 R HA -0.166 4.174 4.340 0.000 0.000 0.237 184 R C 2.067 178.399 176.300 0.053 0.000 1.137 184 R CA 1.999 58.130 56.100 0.052 0.000 0.951 184 R CB -0.937 29.386 30.300 0.038 0.000 0.851 184 R HN 0.080 nan 8.270 nan 0.000 0.434 185 A N 0.600 123.454 122.820 0.055 0.000 1.898 185 A HA -0.190 4.130 4.320 0.000 0.000 0.216 185 A C 2.074 179.708 177.584 0.083 0.000 1.181 185 A CA 1.533 53.607 52.037 0.061 0.000 0.620 185 A CB -0.444 18.598 19.000 0.069 0.000 0.819 185 A HN 0.415 nan 8.150 nan 0.000 0.442 186 M N -0.008 119.663 119.600 0.119 0.000 2.175 186 M HA 0.075 4.555 4.480 0.000 0.000 0.264 186 M C 2.108 178.477 176.300 0.114 0.000 1.063 186 M CA 1.417 56.813 55.300 0.159 0.000 1.119 186 M CB -0.558 32.202 32.600 0.267 0.000 1.377 186 M HN 0.377 nan 8.290 nan 0.000 0.415 187 A N -0.603 122.274 122.820 0.095 0.000 1.902 187 A HA -0.217 4.103 4.320 0.000 0.000 0.217 187 A C 2.076 179.678 177.584 0.031 0.000 1.181 187 A CA 1.813 53.883 52.037 0.056 0.000 0.623 187 A CB -0.751 18.277 19.000 0.047 0.000 0.818 187 A HN 0.654 nan 8.150 nan 0.000 0.443 188 Q N -1.045 118.773 119.800 0.031 0.000 2.084 188 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 188 Q C 2.187 178.191 176.000 0.006 0.000 0.978 188 Q CA 2.003 57.814 55.803 0.014 0.000 0.844 188 Q CB -0.334 28.413 28.738 0.014 0.000 0.898 188 Q HN 0.660 nan 8.270 nan 0.000 0.426 189 T N 1.081 115.644 114.554 0.013 0.000 2.777 189 T HA -0.107 4.243 4.350 0.000 0.000 0.266 189 T C 1.685 176.391 174.700 0.010 0.000 1.040 189 T CA 0.748 62.846 62.100 -0.004 0.000 1.141 189 T CB -0.193 68.668 68.868 -0.012 0.000 0.868 189 T HN 0.103 nan 8.240 nan 0.000 0.444 190 L N 1.498 122.738 121.223 0.029 0.000 2.083 190 L HA 0.031 4.371 4.340 0.000 0.000 0.209 190 L C 2.484 179.357 176.870 0.004 0.000 1.083 190 L CA 1.673 56.530 54.840 0.028 0.000 0.752 190 L CB -0.536 41.543 42.059 0.033 0.000 0.899 190 L HN 0.082 nan 8.230 nan 0.000 0.433 191 R N -1.223 119.271 120.500 -0.010 0.000 2.073 191 R HA -0.179 4.161 4.340 0.000 0.000 0.234 191 R C 2.193 178.483 176.300 -0.017 0.000 1.134 191 R CA 1.580 57.664 56.100 -0.027 0.000 0.952 191 R CB -0.170 30.113 30.300 -0.028 0.000 0.850 191 R HN 0.441 nan 8.270 nan 0.000 0.433 192 Q N 0.520 120.315 119.800 -0.008 0.000 2.124 192 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 192 Q C 2.270 178.269 176.000 -0.002 0.000 0.977 192 Q CA 1.309 57.108 55.803 -0.005 0.000 0.850 192 Q CB -0.187 28.544 28.738 -0.012 0.000 0.901 192 Q HN 0.440 nan 8.270 nan 0.000 0.429 193 L N 0.179 121.412 121.223 0.016 0.000 2.072 193 L HA -0.128 4.212 4.340 0.000 0.000 0.205 193 L C 2.402 179.290 176.870 0.029 0.000 1.079 193 L CA 1.737 56.604 54.840 0.046 0.000 0.752 193 L CB -0.485 41.623 42.059 0.082 0.000 0.906 193 L HN 0.327 nan 8.230 nan 0.000 0.436 194 T N -4.212 110.354 114.554 0.021 0.000 3.023 194 T HA 0.162 4.512 4.350 0.000 0.000 0.249 194 T C 1.529 176.243 174.700 0.023 0.000 1.050 194 T CA 0.119 62.242 62.100 0.038 0.000 1.088 194 T CB 0.181 69.083 68.868 0.056 0.000 0.946 194 T HN 0.171 nan 8.240 nan 0.000 0.480 195 L N -0.089 121.123 121.223 -0.018 0.000 2.803 195 L HA 0.505 4.845 4.340 0.000 0.000 0.246 195 L C 1.717 178.538 176.870 -0.082 0.000 1.100 195 L CA -0.055 54.768 54.840 -0.028 0.000 0.919 195 L CB 0.121 42.159 42.059 -0.035 0.000 1.285 195 L HN 0.389 nan 8.230 nan 0.000 0.522 196 G N -1.452 107.294 108.800 -0.090 0.000 2.695 196 G HA2 0.187 4.147 3.960 0.000 0.000 0.213 196 G HA3 0.187 4.147 3.960 0.000 0.000 0.213 196 G C -0.551 174.173 174.900 -0.293 0.000 1.406 196 G CA -0.229 44.818 45.100 -0.089 0.000 1.049 196 G HN 0.208 nan 8.290 nan 0.000 0.573 197 H N -0.693 118.386 119.070 0.015 0.000 2.475 197 H HA 0.436 4.992 4.556 0.000 0.000 0.276 197 H C 1.781 177.123 175.328 0.022 0.000 1.126 197 H CA 0.253 56.312 56.048 0.018 0.000 1.023 197 H CB 0.926 30.695 29.762 0.012 0.000 1.669 197 H HN 0.425 nan 8.280 nan 0.000 0.573 198 A N 0.247 123.107 122.820 0.067 0.000 1.969 198 A HA 0.022 4.343 4.320 0.000 0.000 0.218 198 A C 0.716 178.366 177.584 0.110 0.000 1.169 198 A CA 0.886 52.962 52.037 0.064 0.000 0.635 198 A CB -0.005 19.013 19.000 0.030 0.000 0.810 198 A HN 0.288 nan 8.150 nan 0.000 0.445 199 L N -1.784 119.492 121.223 0.089 0.000 2.322 199 L HA 0.587 4.927 4.340 0.000 0.000 0.269 199 L C 0.978 177.883 176.870 0.058 0.000 1.012 199 L CA -0.952 53.940 54.840 0.086 0.000 0.815 199 L CB 1.407 43.506 42.059 0.067 0.000 1.295 199 L HN 0.238 nan 8.230 nan 0.000 0.438 200 G N -0.250 108.583 108.800 0.054 0.000 2.664 200 G HA2 0.042 4.002 3.960 0.000 0.000 0.242 200 G HA3 0.042 4.002 3.960 0.000 0.000 0.242 200 G C 0.480 175.389 174.900 0.015 0.000 1.225 200 G CA -0.191 44.938 45.100 0.048 0.000 0.849 200 G HN 0.855 nan 8.290 nan 0.000 0.581 201 E N -0.227 119.986 120.200 0.022 0.000 2.085 201 E HA -0.145 4.206 4.350 0.000 0.000 0.194 201 E C 2.705 179.284 176.600 -0.034 0.000 0.994 201 E CA 1.719 58.114 56.400 -0.008 0.000 0.801 201 E CB -0.021 29.689 29.700 0.017 0.000 0.743 201 E HN 0.531 nan 8.360 nan 0.000 0.453 202 T N 0.847 115.381 114.554 -0.033 0.000 2.788 202 T HA -0.171 4.179 4.350 0.000 0.000 0.268 202 T C 1.755 176.400 174.700 -0.091 0.000 1.044 202 T CA 1.299 63.363 62.100 -0.060 0.000 1.139 202 T CB -0.104 68.734 68.868 -0.050 0.000 0.867 202 T HN 0.088 nan 8.240 nan 0.000 0.454 203 Q N 0.577 120.336 119.800 -0.068 0.000 2.083 203 Q HA 0.079 4.419 4.340 0.000 0.000 0.198 203 Q C 2.334 178.285 176.000 -0.082 0.000 0.969 203 Q CA 1.072 56.827 55.803 -0.080 0.000 0.838 203 Q CB -0.246 28.475 28.738 -0.028 0.000 0.900 203 Q HN 0.398 nan 8.270 nan 0.000 0.436 204 R N 0.249 120.717 120.500 -0.054 0.000 2.083 204 R HA -0.166 4.174 4.340 0.000 0.000 0.237 204 R C 2.034 178.295 176.300 -0.064 0.000 1.137 204 R CA 1.519 57.592 56.100 -0.045 0.000 0.951 204 R CB -0.386 29.877 30.300 -0.061 0.000 0.851 204 R HN 0.291 nan 8.270 nan 0.000 0.434 205 A N 0.513 123.279 122.820 -0.089 0.000 1.908 205 A HA -0.252 4.068 4.320 0.000 0.000 0.218 205 A C 2.078 179.549 177.584 -0.189 0.000 1.181 205 A CA 1.699 53.669 52.037 -0.111 0.000 0.627 205 A CB -0.607 18.329 19.000 -0.107 0.000 0.818 205 A HN 0.501 nan 8.150 nan 0.000 0.445 206 Q N -0.605 119.028 119.800 -0.279 0.000 2.079 206 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 206 Q C 1.843 177.487 176.000 -0.594 0.000 0.974 206 Q CA 1.739 57.207 55.803 -0.557 0.000 0.840 206 Q CB -0.530 27.795 28.738 -0.688 0.000 0.898 206 Q HN 0.502 nan 8.270 nan 0.000 0.430 207 L N -0.573 120.498 121.223 -0.255 0.000 2.012 207 L HA -0.121 4.219 4.340 0.000 0.000 0.210 207 L C 2.116 179.037 176.870 0.085 0.000 1.073 207 L CA 1.609 56.472 54.840 0.037 0.000 0.748 207 L CB -0.772 41.347 42.059 0.100 0.000 0.891 207 L HN 0.172 nan 8.230 nan 0.000 0.431 208 V N -0.794 119.140 119.914 0.033 0.000 2.343 208 V HA -0.305 3.815 4.120 0.000 0.000 0.247 208 V C 2.483 178.606 176.094 0.048 0.000 1.051 208 V CA 2.198 64.555 62.300 0.095 0.000 1.036 208 V CB -1.020 30.865 31.823 0.103 0.000 0.654 208 V HN 0.549 nan 8.190 nan 0.000 0.451 209 T N -1.207 113.309 114.554 -0.063 0.000 2.684 209 T HA -0.230 4.120 4.350 0.000 0.000 0.267 209 T C 1.576 176.316 174.700 0.067 0.000 1.036 209 T CA 1.784 63.841 62.100 -0.072 0.000 1.148 209 T CB -0.328 68.423 68.868 -0.195 0.000 0.863 209 T HN 0.506 nan 8.240 nan 0.000 0.436 210 W N 1.327 122.639 121.300 0.019 0.000 2.355 210 W HA 0.084 4.744 4.660 -0.000 0.000 0.309 210 W C 2.158 178.690 176.519 0.023 0.000 1.206 210 W CA 0.275 57.632 57.345 0.021 0.000 1.284 210 W CB -1.369 28.105 29.460 0.025 0.000 1.145 210 W HN 0.285 nan 8.180 nan 0.000 0.502 211 L N 0.195 121.584 121.223 0.277 0.000 2.046 211 L HA -0.219 4.121 4.340 0.000 0.000 0.208 211 L C 2.386 179.344 176.870 0.145 0.000 1.077 211 L CA 1.422 56.373 54.840 0.185 0.000 0.747 211 L CB -0.863 41.305 42.059 0.182 0.000 0.896 211 L HN -0.096 nan 8.230 nan 0.000 0.432 212 K N -0.095 120.389 120.400 0.140 0.000 2.283 212 K HA -0.068 4.252 4.320 0.000 0.000 0.202 212 K C 1.749 178.389 176.600 0.068 0.000 1.048 212 K CA 1.078 57.425 56.287 0.100 0.000 0.948 212 K CB -0.225 32.298 32.500 0.040 0.000 0.742 212 K HN 0.385 nan 8.250 nan 0.000 0.458 213 G N 1.166 110.013 108.800 0.079 0.000 3.233 213 G HA2 -0.096 3.864 3.960 0.000 0.000 0.227 213 G HA3 -0.096 3.864 3.960 0.000 0.000 0.227 213 G C 0.145 175.042 174.900 -0.004 0.000 1.175 213 G CA -0.414 44.716 45.100 0.050 0.000 0.781 213 G HN 0.158 nan 8.290 nan 0.000 0.542 214 N N 0.951 119.652 118.700 0.001 0.000 2.353 214 N HA 0.016 4.756 4.740 0.000 0.000 0.248 214 N C 1.754 177.201 175.510 -0.106 0.000 1.240 214 N CA 1.014 54.027 53.050 -0.061 0.000 0.862 214 N CB 1.077 39.556 38.487 -0.013 0.000 1.086 214 N HN 0.064 nan 8.380 nan 0.000 0.453 215 T N -1.942 112.488 114.554 -0.207 0.000 3.044 215 T HA -0.015 4.335 4.350 0.000 0.000 0.250 215 T C 1.285 175.930 174.700 -0.092 0.000 1.081 215 T CA 0.873 62.866 62.100 -0.180 0.000 1.040 215 T CB -0.447 68.229 68.868 -0.321 0.000 0.962 215 T HN 0.565 nan 8.240 nan 0.000 0.506 216 T N -2.160 112.350 114.554 -0.074 0.000 3.069 216 T HA 0.401 4.751 4.350 0.000 0.000 0.252 216 T C 1.801 176.485 174.700 -0.027 0.000 1.053 216 T CA 0.293 62.371 62.100 -0.036 0.000 0.964 216 T CB 0.056 68.910 68.868 -0.025 0.000 1.005 216 T HN 0.362 nan 8.240 nan 0.000 0.532 217 G N 0.355 109.140 108.800 -0.024 0.000 3.126 217 G HA2 0.451 4.411 3.960 0.000 0.000 0.224 217 G HA3 0.451 4.411 3.960 0.000 0.000 0.224 217 G C 1.472 176.363 174.900 -0.015 0.000 1.142 217 G CA 0.255 45.345 45.100 -0.017 0.000 0.759 217 G HN 0.584 nan 8.290 nan 0.000 0.550 218 A N 0.763 123.575 122.820 -0.014 0.000 2.121 218 A HA 0.421 4.741 4.320 0.000 0.000 0.218 218 A C 2.395 179.965 177.584 -0.023 0.000 1.154 218 A CA 1.696 53.725 52.037 -0.013 0.000 0.679 218 A CB -0.163 18.831 19.000 -0.010 0.000 0.795 218 A HN 0.591 nan 8.150 nan 0.000 0.458 219 A N -1.231 121.573 122.820 -0.026 0.000 2.275 219 A HA 0.433 4.753 4.320 0.000 0.000 0.212 219 A C 1.633 179.190 177.584 -0.044 0.000 1.201 219 A CA 0.901 52.917 52.037 -0.034 0.000 0.843 219 A CB -0.069 18.913 19.000 -0.030 0.000 0.873 219 A HN 0.389 nan 8.150 nan 0.000 0.492 220 S N -0.803 114.872 115.700 -0.043 0.000 4.213 220 S HA 0.340 4.810 4.470 0.000 0.000 0.205 220 S C 1.464 176.031 174.600 -0.056 0.000 1.008 220 S CA -0.075 58.094 58.200 -0.053 0.000 1.742 220 S CB -0.419 62.751 63.200 -0.050 0.000 0.754 220 S HN 0.288 nan 8.310 nan 0.000 0.715 221 I N 1.997 122.535 120.570 -0.052 0.000 2.194 221 I HA -0.226 3.944 4.170 0.000 0.000 0.246 221 I C 2.780 178.876 176.117 -0.036 0.000 1.093 221 I CA 1.346 62.618 61.300 -0.045 0.000 1.355 221 I CB -0.283 37.697 38.000 -0.033 0.000 1.046 221 I HN 0.372 nan 8.210 nan 0.000 0.413 222 R N 1.405 121.893 120.500 -0.020 0.000 2.152 222 R HA -0.143 4.198 4.340 0.000 0.000 0.232 222 R C 2.142 178.416 176.300 -0.043 0.000 1.117 222 R CA 1.434 57.528 56.100 -0.010 0.000 0.981 222 R CB -0.196 30.112 30.300 0.013 0.000 0.870 222 R HN 0.380 nan 8.270 nan 0.000 0.451 223 A N -0.084 122.705 122.820 -0.052 0.000 2.067 223 A HA -0.028 4.293 4.320 0.000 0.000 0.219 223 A C 2.006 179.534 177.584 -0.093 0.000 1.158 223 A CA 1.429 53.426 52.037 -0.066 0.000 0.661 223 A CB -0.471 18.493 19.000 -0.060 0.000 0.801 223 A HN 0.497 nan 8.150 nan 0.000 0.452 224 G N -1.113 107.625 108.800 -0.103 0.000 3.042 224 G HA2 0.403 4.363 3.960 0.000 0.000 0.212 224 G HA3 0.403 4.363 3.960 0.000 0.000 0.212 224 G C 0.397 175.176 174.900 -0.201 0.000 1.166 224 G CA -0.222 44.798 45.100 -0.132 0.000 0.767 224 G HN 0.365 nan 8.290 nan 0.000 0.546 225 L N 0.641 121.727 121.223 -0.229 0.000 2.344 225 L HA 0.406 4.746 4.340 0.000 0.000 0.272 225 L C -2.247 174.325 176.870 -0.496 0.000 1.035 225 L CA -2.298 52.283 54.840 -0.431 0.000 0.807 225 L CB 1.681 43.587 42.059 -0.256 0.000 1.237 225 L HN -0.184 nan 8.230 nan 0.000 0.442 226 P HA 0.039 nan 4.420 nan 0.000 0.267 226 P C 0.469 177.580 177.300 -0.315 0.000 1.200 226 P CA -0.040 62.703 63.100 -0.596 0.000 0.772 226 P CB 0.534 31.748 31.700 -0.810 0.000 0.855 227 T N 0.424 114.899 114.554 -0.132 0.000 2.759 227 T HA -0.169 4.181 4.350 0.000 0.000 0.269 227 T C 1.790 176.530 174.700 0.067 0.000 1.042 227 T CA 2.098 64.182 62.100 -0.026 0.000 1.140 227 T CB -0.719 68.141 68.868 -0.014 0.000 0.864 227 T HN 0.619 nan 8.240 nan 0.000 0.455 228 S N -0.306 115.462 115.700 0.114 0.000 2.442 228 S HA -0.088 4.382 4.470 0.000 0.000 0.236 228 S C 0.424 175.241 174.600 0.362 0.000 1.007 228 S CA 0.168 58.498 58.200 0.218 0.000 0.965 228 S CB -0.607 62.738 63.200 0.242 0.000 0.773 228 S HN 0.438 nan 8.310 nan 0.000 0.504 229 W N 3.093 124.417 121.300 0.041 0.000 2.184 229 W HA 0.544 5.204 4.660 -0.000 0.000 0.338 229 W C 0.874 177.445 176.519 0.086 0.000 1.257 229 W CA -0.895 56.491 57.345 0.068 0.000 1.243 229 W CB -0.128 29.366 29.460 0.057 0.000 1.122 229 W HN 0.206 nan 8.180 nan 0.000 0.585 230 T N -0.787 113.974 114.554 0.345 0.000 2.942 230 T HA 0.945 5.295 4.350 0.000 0.000 0.289 230 T C -0.669 174.272 174.700 0.402 0.000 1.044 230 T CA -0.775 61.495 62.100 0.283 0.000 1.023 230 T CB 2.285 71.252 68.868 0.165 0.000 1.123 230 T HN 0.787 nan 8.240 nan 0.000 0.512 231 A N 0.081 123.109 122.820 0.346 0.000 2.610 231 A HA 0.907 5.227 4.320 0.000 0.000 0.291 231 A C -0.336 177.440 177.584 0.320 0.000 1.086 231 A CA -0.580 51.682 52.037 0.374 0.000 0.677 231 A CB 1.250 20.382 19.000 0.220 0.000 1.278 231 A HN 1.486 nan 8.150 nan 0.000 0.414 232 G N 0.212 109.212 108.800 0.334 0.000 2.482 232 G HA2 0.716 4.676 3.960 0.000 0.000 0.317 232 G HA3 0.716 4.676 3.960 0.000 0.000 0.317 232 G C -1.446 173.533 174.900 0.132 0.000 1.241 232 G CA 0.081 45.313 45.100 0.221 0.000 0.967 232 G HN 1.099 nan 8.290 nan 0.000 0.482 233 D N -0.448 120.006 120.400 0.091 0.000 2.599 233 D HA 0.510 5.150 4.640 0.000 0.000 0.252 233 D C -1.450 174.874 176.300 0.039 0.000 1.232 233 D CA -0.830 53.200 54.000 0.050 0.000 0.819 233 D CB 2.591 43.406 40.800 0.025 0.000 1.401 233 D HN 0.328 nan 8.370 nan 0.000 0.429 234 K N 0.700 121.113 120.400 0.021 0.000 2.507 234 K HA 0.401 4.721 4.320 0.000 0.000 0.252 234 K C -0.648 175.945 176.600 -0.012 0.000 0.943 234 K CA -0.330 55.967 56.287 0.016 0.000 0.808 234 K CB 1.440 33.964 32.500 0.040 0.000 1.142 234 K HN 0.579 nan 8.250 nan 0.000 0.426 235 T N 0.031 114.576 114.554 -0.015 0.000 2.816 235 T HA 0.797 5.147 4.350 0.000 0.000 0.282 235 T C 0.426 175.118 174.700 -0.014 0.000 0.993 235 T CA -0.523 61.559 62.100 -0.031 0.000 0.994 235 T CB 1.462 70.314 68.868 -0.026 0.000 1.025 235 T HN 0.579 nan 8.240 nan 0.000 0.529 236 G N -0.240 108.549 108.800 -0.018 0.000 2.718 236 G HA2 0.602 4.562 3.960 0.000 0.000 0.295 236 G HA3 0.602 4.562 3.960 0.000 0.000 0.295 236 G C -1.066 173.848 174.900 0.023 0.000 1.421 236 G CA -0.666 44.444 45.100 0.016 0.000 0.902 236 G HN 1.265 nan 8.290 nan 0.000 0.501 237 S N -0.740 114.978 115.700 0.030 0.000 2.541 237 S HA 0.949 5.419 4.470 0.000 0.000 0.271 237 S C -0.182 174.445 174.600 0.045 0.000 1.133 237 S CA -0.091 58.130 58.200 0.035 0.000 0.876 237 S CB 2.045 65.245 63.200 -0.000 0.000 1.105 237 S HN 2.116 nan 8.310 nan 0.000 0.470 241 Y N 0.651 120.949 120.300 -0.003 0.000 3.825 241 Y HA -0.111 4.439 4.550 0.000 0.000 0.221 241 Y C 1.283 177.172 175.900 -0.018 0.000 1.195 241 Y CA 1.434 59.523 58.100 -0.018 0.000 1.699 241 Y CB -1.688 36.752 38.460 -0.033 0.000 1.531 241 Y HN 0.822 nan 8.280 nan 0.000 0.640 242 G N -0.151 108.684 108.800 0.059 0.000 2.258 242 G HA2 -0.330 3.631 3.960 0.000 0.000 0.274 242 G HA3 -0.330 3.631 3.960 0.000 0.000 0.274 242 G C 0.203 175.172 174.900 0.115 0.000 1.021 242 G CA 0.516 45.663 45.100 0.078 0.000 0.798 242 G HN 0.553 nan 8.290 nan 0.000 0.507 243 T N 1.283 115.909 114.554 0.120 0.000 2.834 243 T HA 0.495 4.846 4.350 0.000 0.000 0.298 243 T C 0.407 175.199 174.700 0.154 0.000 0.966 243 T CA 0.960 63.145 62.100 0.142 0.000 1.141 243 T CB 1.029 69.988 68.868 0.152 0.000 0.905 243 T HN 0.319 nan 8.240 nan 0.000 0.535 244 T N 5.338 120.015 114.554 0.206 0.000 2.965 244 T HA 0.453 4.803 4.350 0.000 0.000 0.306 244 T C -0.538 174.232 174.700 0.117 0.000 0.991 244 T CA -0.965 61.233 62.100 0.163 0.000 1.001 244 T CB 0.760 69.753 68.868 0.209 0.000 0.984 244 T HN 0.423 nan 8.240 nan 0.000 0.446 245 N N 1.940 120.645 118.700 0.009 0.000 2.321 245 N HA 0.753 5.493 4.740 0.000 0.000 0.290 245 N C -1.530 173.868 175.510 -0.186 0.000 1.212 245 N CA -0.673 52.285 53.050 -0.154 0.000 0.767 245 N CB 2.377 40.738 38.487 -0.210 0.000 1.494 245 N HN 0.596 nan 8.380 nan 0.000 0.479 246 D N 0.191 120.411 120.400 -0.300 0.000 2.803 246 D HA 0.465 5.105 4.640 0.000 0.000 0.218 246 D C -1.279 174.876 176.300 -0.242 0.000 1.245 246 D CA -0.482 53.398 54.000 -0.200 0.000 0.821 246 D CB 1.483 42.211 40.800 -0.120 0.000 1.626 246 D HN 0.490 nan 8.370 nan 0.000 0.487 247 I N -0.254 120.230 120.570 -0.143 0.000 2.545 247 I HA 0.981 5.151 4.170 0.000 0.000 0.292 247 I C -1.263 174.834 176.117 -0.033 0.000 1.040 247 I CA -0.815 60.433 61.300 -0.087 0.000 1.068 247 I CB 1.997 39.972 38.000 -0.043 0.000 1.251 247 I HN 0.417 nan 8.210 nan 0.000 0.424 248 A N 5.182 127.985 122.820 -0.028 0.000 2.515 248 A HA 0.814 5.134 4.320 0.000 0.000 0.298 248 A C -1.326 176.222 177.584 -0.059 0.000 1.059 248 A CA -0.643 51.383 52.037 -0.017 0.000 0.698 248 A CB 2.064 21.060 19.000 -0.007 0.000 1.289 248 A HN 0.573 nan 8.150 nan 0.000 0.404 249 V N 2.263 122.125 119.914 -0.087 0.000 2.459 249 V HA 0.544 4.664 4.120 0.000 0.000 0.295 249 V C -0.486 175.364 176.094 -0.407 0.000 1.029 249 V CA -0.156 61.965 62.300 -0.298 0.000 0.874 249 V CB 1.167 32.774 31.823 -0.361 0.000 0.985 249 V HN 0.685 nan 8.190 nan 0.000 0.438 250 I N 3.608 123.858 120.570 -0.534 0.000 2.498 250 I HA 0.407 4.577 4.170 0.000 0.000 0.290 250 I C -0.853 174.970 176.117 -0.489 0.000 1.032 250 I CA -0.341 60.797 61.300 -0.269 0.000 1.073 250 I CB 2.212 40.193 38.000 -0.032 0.000 1.251 250 I HN 0.542 nan 8.210 nan 0.000 0.426 251 W N 7.119 128.390 121.300 -0.048 0.000 2.309 251 W HA 0.338 4.998 4.660 0.001 0.000 0.332 251 W C -2.576 173.776 176.519 -0.279 0.000 0.962 251 W CA -1.593 55.672 57.345 -0.134 0.000 1.497 251 W CB 1.044 30.457 29.460 -0.078 0.000 1.308 251 W HN 0.160 nan 8.180 nan 0.000 0.384 255 G N 2.963 111.699 108.800 -0.107 0.000 2.141 255 G HA2 -0.216 3.744 3.960 0.000 0.000 0.231 255 G HA3 -0.216 3.744 3.960 0.000 0.000 0.231 255 G C -0.337 174.507 174.900 -0.093 0.000 0.984 255 G CA 0.404 45.462 45.100 -0.070 0.000 0.660 255 G HN 0.803 nan 8.290 nan 0.000 0.525 256 R N -1.352 119.061 120.500 -0.144 0.000 2.762 256 R HA 0.816 5.156 4.340 0.000 0.000 0.271 256 R C 0.154 176.383 176.300 -0.118 0.000 1.038 256 R CA -0.313 55.712 56.100 -0.124 0.000 0.906 256 R CB 0.303 30.512 30.300 -0.151 0.000 1.259 256 R HN 1.231 nan 8.270 nan 0.000 0.457 257 A N 1.500 124.263 122.820 -0.096 0.000 2.466 257 A HA 0.429 4.749 4.320 0.000 0.000 0.238 257 A C -2.062 175.424 177.584 -0.164 0.000 1.074 257 A CA -0.988 50.998 52.037 -0.084 0.000 0.774 257 A CB -0.547 18.414 19.000 -0.065 0.000 1.015 257 A HN 0.498 nan 8.150 nan 0.000 0.498 258 P HA 0.285 nan 4.420 nan 0.000 0.270 258 P C -0.793 176.315 177.300 -0.320 0.000 1.223 258 P CA 0.249 63.091 63.100 -0.429 0.000 0.785 258 P CB 0.323 31.638 31.700 -0.641 0.000 0.923 259 L N 0.820 121.834 121.223 -0.348 0.000 2.330 259 L HA 0.601 4.941 4.340 0.000 0.000 0.271 259 L C -0.236 176.495 176.870 -0.232 0.000 1.013 259 L CA -1.240 53.468 54.840 -0.219 0.000 0.816 259 L CB 1.846 43.825 42.059 -0.133 0.000 1.287 259 L HN 0.028 nan 8.230 nan 0.000 0.435 260 V N 3.006 122.834 119.914 -0.144 0.000 2.495 260 V HA 0.514 4.635 4.120 0.000 0.000 0.298 260 V C -0.691 175.371 176.094 -0.053 0.000 1.031 260 V CA -0.515 61.720 62.300 -0.109 0.000 0.871 260 V CB 2.114 33.887 31.823 -0.085 0.000 0.988 260 V HN 0.442 nan 8.190 nan 0.000 0.432 261 L N 6.718 127.917 121.223 -0.040 0.000 2.438 261 L HA 0.805 5.145 4.340 0.000 0.000 0.270 261 L C -0.636 176.222 176.870 -0.019 0.000 0.972 261 L CA -0.391 54.440 54.840 -0.016 0.000 0.831 261 L CB 2.116 44.170 42.059 -0.008 0.000 1.273 261 L HN 0.569 nan 8.230 nan 0.000 0.405 262 V N 1.827 121.742 119.914 0.001 0.000 2.495 262 V HA 0.947 5.067 4.120 0.000 0.000 0.298 262 V C -0.406 175.666 176.094 -0.038 0.000 1.031 262 V CA 0.194 62.483 62.300 -0.018 0.000 0.871 262 V CB 1.606 33.495 31.823 0.110 0.000 0.988 262 V HN 0.935 nan 8.190 nan 0.000 0.432 263 T N 2.514 116.970 114.554 -0.163 0.000 2.906 263 T HA 0.679 5.029 4.350 0.000 0.000 0.302 263 T C -1.176 173.363 174.700 -0.268 0.000 1.002 263 T CA -0.335 61.684 62.100 -0.135 0.000 0.988 263 T CB 0.661 69.470 68.868 -0.100 0.000 0.972 263 T HN 0.670 nan 8.240 nan 0.000 0.447 264 Y N 2.402 122.571 120.300 -0.219 0.000 2.429 264 Y HA 0.759 5.309 4.550 0.000 0.000 0.342 264 Y C -0.645 175.195 175.900 -0.100 0.000 1.004 264 Y CA -1.456 56.481 58.100 -0.271 0.000 1.075 264 Y CB 2.063 40.103 38.460 -0.701 0.000 1.214 264 Y HN 0.808 nan 8.280 nan 0.000 0.455 265 F N 1.688 121.694 119.950 0.094 0.000 2.588 265 F HA 0.622 5.149 4.527 0.000 0.000 0.314 265 F C -0.909 175.035 175.800 0.240 0.000 1.134 265 F CA -0.408 57.694 58.000 0.169 0.000 0.961 265 F CB 1.978 41.028 39.000 0.083 0.000 1.239 265 F HN 0.408 nan 8.300 nan 0.000 0.448 266 T N 4.587 118.894 114.554 -0.413 0.000 2.868 266 T HA 0.566 4.916 4.350 0.000 0.000 0.306 266 T C -1.548 172.869 174.700 -0.472 0.000 1.224 266 T CA -0.358 61.577 62.100 -0.276 0.000 1.012 266 T CB 1.796 70.671 68.868 0.012 0.000 1.221 266 T HN 0.747 nan 8.240 nan 0.000 0.499 267 Q N 1.916 121.589 119.800 -0.213 0.000 2.458 267 Q HA 0.420 4.760 4.340 0.000 0.000 0.282 267 Q C -1.829 174.205 176.000 0.056 0.000 1.106 267 Q CA -2.215 53.511 55.803 -0.128 0.000 0.814 267 Q CB 2.199 30.897 28.738 -0.065 0.000 1.425 267 Q HN 0.348 nan 8.270 nan 0.000 0.437 268 P HA -0.077 nan 4.420 nan 0.000 0.227 268 P C -0.357 177.081 177.300 0.229 0.000 1.161 268 P CA 0.997 64.167 63.100 0.117 0.000 0.788 268 P CB 0.546 32.279 31.700 0.054 0.000 0.822 269 Q N -0.162 119.717 119.800 0.133 0.000 2.282 269 Q HA 0.160 4.500 4.340 0.000 0.000 0.260 269 Q C 0.995 176.814 176.000 -0.302 0.000 0.964 269 Q CA -0.318 55.483 55.803 -0.002 0.000 0.880 269 Q CB 1.984 30.706 28.738 -0.026 0.000 1.286 269 Q HN 0.114 nan 8.270 nan 0.000 0.445 270 Q N 2.240 121.625 119.800 -0.691 0.000 2.181 270 Q HA -0.196 4.145 4.340 0.000 0.000 0.205 270 Q C 0.804 176.474 176.000 -0.550 0.000 0.980 270 Q CA 1.932 56.983 55.803 -1.253 0.000 0.862 270 Q CB 0.281 28.509 28.738 -0.849 0.000 0.905 270 Q HN 0.594 nan 8.270 nan 0.000 0.429 271 N N -0.359 118.166 118.700 -0.291 0.000 2.295 271 N HA 0.147 4.887 4.740 0.000 0.000 0.221 271 N C -0.576 174.877 175.510 -0.094 0.000 1.129 271 N CA 0.390 53.345 53.050 -0.157 0.000 0.836 271 N CB 0.019 38.443 38.487 -0.106 0.000 1.040 271 N HN 0.194 nan 8.380 nan 0.000 0.494 272 A N 1.043 123.810 122.820 -0.090 0.000 2.507 272 A HA 0.127 4.447 4.320 0.000 0.000 0.235 272 A C 0.724 178.312 177.584 0.007 0.000 1.070 272 A CA -0.451 51.575 52.037 -0.018 0.000 0.768 272 A CB -0.051 18.956 19.000 0.012 0.000 1.011 272 A HN 0.608 nan 8.150 nan 0.000 0.502 273 E N 1.604 121.823 120.200 0.031 0.000 2.404 273 E HA 0.285 4.636 4.350 0.000 0.000 0.261 273 E C 0.131 176.773 176.600 0.071 0.000 1.074 273 E CA 0.110 56.533 56.400 0.039 0.000 0.917 273 E CB 0.389 30.112 29.700 0.038 0.000 0.965 273 E HN 0.672 nan 8.360 nan 0.000 0.433 274 S N 2.973 118.707 115.700 0.056 0.000 2.568 274 S HA 0.136 4.606 4.470 0.000 0.000 0.282 274 S C 0.192 174.841 174.600 0.081 0.000 1.338 274 S CA -0.711 57.534 58.200 0.075 0.000 1.045 274 S CB 0.712 63.934 63.200 0.036 0.000 0.873 274 S HN 0.554 nan 8.310 nan 0.000 0.516 275 R N 1.739 122.303 120.500 0.107 0.000 2.738 275 R HA 0.262 4.602 4.340 0.000 0.000 0.280 275 R C 0.719 176.983 176.300 -0.061 0.000 1.456 275 R CA -0.232 55.881 56.100 0.021 0.000 1.612 275 R CB 0.156 30.473 30.300 0.028 0.000 1.286 275 R HN 0.765 nan 8.270 nan 0.000 0.660 276 R N 0.592 121.070 120.500 -0.038 0.000 2.152 276 R HA -0.128 4.212 4.340 0.000 0.000 0.232 276 R C 1.354 177.596 176.300 -0.096 0.000 1.117 276 R CA 1.736 57.801 56.100 -0.059 0.000 0.981 276 R CB 0.132 30.408 30.300 -0.039 0.000 0.870 276 R HN 0.427 nan 8.270 nan 0.000 0.451 277 D N 0.547 120.887 120.400 -0.099 0.000 2.178 277 D HA -0.126 4.514 4.640 0.000 0.000 0.201 277 D C 1.695 177.897 176.300 -0.163 0.000 0.980 277 D CA 0.982 54.915 54.000 -0.111 0.000 0.842 277 D CB -0.228 40.518 40.800 -0.091 0.000 0.948 277 D HN 0.081 nan 8.370 nan 0.000 0.472 278 V N 1.250 121.013 119.914 -0.252 0.000 2.427 278 V HA -0.202 3.918 4.120 0.000 0.000 0.248 278 V C 2.814 178.742 176.094 -0.276 0.000 1.051 278 V CA 1.026 63.109 62.300 -0.362 0.000 1.048 278 V CB -0.487 30.870 31.823 -0.778 0.000 0.666 278 V HN 0.219 nan 8.190 nan 0.000 0.456 279 L N 0.202 121.294 121.223 -0.219 0.000 2.056 279 L HA -0.125 4.215 4.340 0.000 0.000 0.207 279 L C 2.798 179.598 176.870 -0.117 0.000 1.078 279 L CA 1.553 56.307 54.840 -0.143 0.000 0.749 279 L CB -1.001 40.994 42.059 -0.107 0.000 0.901 279 L HN 0.353 nan 8.230 nan 0.000 0.433 280 A N -0.171 122.582 122.820 -0.112 0.000 1.908 280 A HA -0.210 4.110 4.320 0.000 0.000 0.218 280 A C 2.538 180.059 177.584 -0.105 0.000 1.181 280 A CA 2.246 54.224 52.037 -0.099 0.000 0.627 280 A CB -0.646 18.300 19.000 -0.091 0.000 0.818 280 A HN 0.382 nan 8.150 nan 0.000 0.445 281 S N -0.328 115.301 115.700 -0.119 0.000 2.368 281 S HA -0.006 4.464 4.470 0.000 0.000 0.225 281 S C 2.301 176.836 174.600 -0.109 0.000 1.030 281 S CA 1.119 59.251 58.200 -0.114 0.000 0.999 281 S CB -0.442 62.682 63.200 -0.125 0.000 0.844 281 S HN 0.802 nan 8.310 nan 0.000 0.459 282 A N 1.647 124.397 122.820 -0.116 0.000 1.902 282 A HA 0.104 4.424 4.320 0.000 0.000 0.217 282 A C 2.365 179.905 177.584 -0.073 0.000 1.181 282 A CA 1.699 53.677 52.037 -0.097 0.000 0.623 282 A CB -1.120 17.826 19.000 -0.091 0.000 0.818 282 A HN 0.511 nan 8.150 nan 0.000 0.443 283 A N -0.254 122.523 122.820 -0.072 0.000 1.933 283 A HA -0.174 4.146 4.320 0.000 0.000 0.218 283 A C 2.205 179.747 177.584 -0.071 0.000 1.175 283 A CA 1.988 53.992 52.037 -0.056 0.000 0.628 283 A CB -0.452 18.513 19.000 -0.058 0.000 0.814 283 A HN 0.551 nan 8.150 nan 0.000 0.444 284 R N -0.206 120.238 120.500 -0.094 0.000 2.075 284 R HA -0.024 4.316 4.340 0.000 0.000 0.232 284 R C 1.840 178.092 176.300 -0.081 0.000 1.126 284 R CA 1.633 57.667 56.100 -0.109 0.000 0.963 284 R CB -0.489 29.745 30.300 -0.110 0.000 0.858 284 R HN 0.529 nan 8.270 nan 0.000 0.435 285 I N 0.388 120.916 120.570 -0.069 0.000 2.226 285 I HA -0.290 3.880 4.170 0.000 0.000 0.245 285 I C 1.909 178.008 176.117 -0.029 0.000 1.100 285 I CA 0.918 62.186 61.300 -0.054 0.000 1.374 285 I CB -0.213 37.747 38.000 -0.068 0.000 1.057 285 I HN 0.224 nan 8.210 nan 0.000 0.413 286 I N 0.889 121.447 120.570 -0.020 0.000 2.226 286 I HA -0.269 3.901 4.170 0.000 0.000 0.245 286 I C 2.837 178.983 176.117 0.047 0.000 1.100 286 I CA 1.714 63.023 61.300 0.015 0.000 1.374 286 I CB -1.413 36.600 38.000 0.022 0.000 1.057 286 I HN 0.196 nan 8.210 nan 0.000 0.413 287 A N 0.468 123.309 122.820 0.034 0.000 1.902 287 A HA -0.208 4.112 4.320 0.000 0.000 0.217 287 A C 2.201 179.825 177.584 0.067 0.000 1.181 287 A CA 1.525 53.608 52.037 0.078 0.000 0.623 287 A CB -0.638 18.271 19.000 -0.152 0.000 0.818 287 A HN 0.476 nan 8.150 nan 0.000 0.443 288 E N -0.908 119.293 120.200 0.002 0.000 2.268 288 E HA -0.074 4.276 4.350 0.000 0.000 0.195 288 E C 1.812 178.427 176.600 0.025 0.000 0.995 288 E CA 0.570 56.972 56.400 0.004 0.000 0.836 288 E CB -0.208 29.477 29.700 -0.025 0.000 0.763 288 E HN 0.624 nan 8.360 nan 0.000 0.491 289 G N 0.418 109.236 108.800 0.029 0.000 2.880 289 G HA2 0.081 4.041 3.960 0.000 0.000 0.209 289 G HA3 0.081 4.041 3.960 0.000 0.000 0.209 289 G C 0.727 175.652 174.900 0.043 0.000 1.157 289 G CA -0.170 44.947 45.100 0.029 0.000 0.779 289 G HN -0.030 nan 8.290 nan 0.000 0.539 290 L N 0.000 121.264 121.223 0.068 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.884 54.840 0.073 0.000 0.813 290 L CB 0.000 42.129 42.059 0.116 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502