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 1iyl_1_B DATA FIRST_RESID 72 DATA SEQUENCE VPNDPLPLIS DFEWSTLDID DNLQLDELYK LLYDNYVEDI DATFRFKYSH DATA SEQUENCE EFFQWALKPP GWRKDWHVGV RVKSTGKLVA FIAATPVTFK LNKSNKVIDS DATA SEQUENCE VEINFLCIHK KLRNKRLAPV LIKEITRRVN KQNIWQALYT GGSILPTPLT DATA SEQUENCE TCRYQHRPIN WSKLHDVGFS HLPPNQTKSS MVASYTLPNN PKLKGLRPMT DATA SEQUENCE GKDVSTVLSL LYKYQERFDI VQLFTEEEFK HWMLGHDENS DSNVVKSYVV DATA SEQUENCE EDENGIITDY FSYYLLPFTV LDNAQHDELG IAYLFYYASD SFEKPNYKKR DATA SEQUENCE LNELITDALI TSKKFGVDVF NCLTCQDNTY FLKDCKFGSG DGFLNYYLFN DATA SEQUENCE YRTFPMDGGI DKKTKEVVED QTSGIGVVLL 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 72 V HA 0.000 nan 4.120 nan 0.000 0.244 72 V C 0.000 176.100 176.094 0.010 0.000 1.182 72 V CA 0.000 62.305 62.300 0.009 0.000 1.235 72 V CB 0.000 31.828 31.823 0.008 0.000 1.184 73 P HA 0.278 nan 4.420 nan 0.000 0.271 73 P C -0.212 177.096 177.300 0.013 0.000 1.226 73 P CA 0.211 63.320 63.100 0.014 0.000 0.765 73 P CB 0.517 32.227 31.700 0.015 0.000 0.835 74 N N 1.870 120.578 118.700 0.014 0.000 2.347 74 N HA 0.102 4.842 4.740 0.000 0.000 0.253 74 N C -0.567 174.952 175.510 0.014 0.000 1.274 74 N CA -0.331 52.727 53.050 0.013 0.000 0.941 74 N CB 0.353 38.848 38.487 0.012 0.000 1.200 74 N HN 0.592 nan 8.380 nan 0.000 0.514 75 D N -0.119 120.289 120.400 0.013 0.000 7.535 75 D HA -0.111 4.529 4.640 0.000 0.000 0.259 75 D C -2.443 173.866 176.300 0.014 0.000 2.071 75 D CA -0.385 53.624 54.000 0.014 0.000 1.897 75 D CB 0.062 40.872 40.800 0.017 0.000 0.821 75 D HN 0.278 nan 8.370 nan 0.000 0.521 76 P HA -0.014 nan 4.420 nan 0.000 0.263 76 P C 0.454 177.763 177.300 0.014 0.000 1.168 76 P CA 0.082 63.189 63.100 0.012 0.000 0.759 76 P CB 0.377 32.083 31.700 0.010 0.000 0.782 77 L N 4.544 125.775 121.223 0.013 0.000 2.492 77 L HA 0.079 4.419 4.340 0.000 0.000 0.280 77 L C -1.500 175.379 176.870 0.016 0.000 1.240 77 L CA -1.483 53.367 54.840 0.016 0.000 0.831 77 L CB -1.097 40.970 42.059 0.013 0.000 1.100 77 L HN 0.319 nan 8.230 nan 0.000 0.505 78 P HA 0.309 nan 4.420 nan 0.000 0.275 78 P C -0.616 176.691 177.300 0.012 0.000 1.227 78 P CA -0.348 62.763 63.100 0.020 0.000 0.781 78 P CB 0.719 32.437 31.700 0.030 0.000 0.906 79 L N 2.180 123.406 121.223 0.005 0.000 2.431 79 L HA 0.412 4.752 4.340 0.000 0.000 0.260 79 L C 1.067 177.930 176.870 -0.013 0.000 1.098 79 L CA -1.196 53.641 54.840 -0.004 0.000 0.800 79 L CB 0.566 42.621 42.059 -0.008 0.000 1.210 79 L HN 0.371 nan 8.230 nan 0.000 0.465 80 I N 0.731 121.288 120.570 -0.023 0.000 2.948 80 I HA -0.113 4.057 4.170 0.000 0.000 0.303 80 I C 0.308 176.387 176.117 -0.063 0.000 1.224 80 I CA 0.836 62.113 61.300 -0.039 0.000 1.442 80 I CB 0.780 38.752 38.000 -0.046 0.000 1.328 80 I HN 0.539 nan 8.210 nan 0.000 0.578 81 S N 4.459 120.111 115.700 -0.081 0.000 2.513 81 S HA 0.330 4.800 4.470 0.000 0.000 0.299 81 S C 0.187 174.648 174.600 -0.232 0.000 1.087 81 S CA -0.787 57.333 58.200 -0.133 0.000 1.012 81 S CB 1.511 64.665 63.200 -0.077 0.000 1.044 81 S HN 0.692 nan 8.310 nan 0.000 0.485 82 D N 2.216 122.337 120.400 -0.465 0.000 2.347 82 D HA 0.201 4.842 4.640 0.000 0.000 0.213 82 D C -0.161 175.734 176.300 -0.675 0.000 0.985 82 D CA 0.850 54.471 54.000 -0.632 0.000 0.879 82 D CB 0.016 40.289 40.800 -0.879 0.000 0.919 82 D HN 0.462 nan 8.370 nan 0.000 0.526 83 F N 0.408 120.290 119.950 -0.114 0.000 2.594 83 F HA 0.457 4.984 4.527 0.000 0.000 0.335 83 F C 0.527 176.217 175.800 -0.183 0.000 1.058 83 F CA -1.253 56.657 58.000 -0.151 0.000 0.981 83 F CB 1.458 40.336 39.000 -0.203 0.000 1.289 83 F HN -0.302 nan 8.300 nan 0.000 0.490 84 E N -0.291 119.920 120.200 0.018 0.000 2.392 84 E HA 0.313 4.663 4.350 0.000 0.000 0.279 84 E C -2.140 174.429 176.600 -0.052 0.000 0.964 84 E CA -1.072 55.294 56.400 -0.058 0.000 0.777 84 E CB 1.363 31.081 29.700 0.029 0.000 1.249 84 E HN 0.565 nan 8.360 nan 0.000 0.449 85 W N 1.160 122.496 121.300 0.061 0.000 2.150 85 W HA 0.434 5.094 4.660 0.000 0.000 0.341 85 W C 0.422 176.970 176.519 0.048 0.000 1.276 85 W CA -0.086 57.288 57.345 0.047 0.000 1.238 85 W CB 1.408 30.886 29.460 0.030 0.000 1.128 85 W HN 0.360 nan 8.180 nan 0.000 0.581 86 S N 0.988 116.904 115.700 0.360 0.000 2.689 86 S HA 0.228 4.698 4.470 0.000 0.000 0.274 86 S C -0.757 173.965 174.600 0.203 0.000 1.176 86 S CA -0.708 57.623 58.200 0.218 0.000 1.014 86 S CB 0.609 63.904 63.200 0.159 0.000 1.071 86 S HN 0.301 nan 8.310 nan 0.000 0.478 87 T N 5.206 119.848 114.554 0.147 0.000 2.769 87 T HA 0.270 4.620 4.350 0.000 0.000 0.293 87 T C 0.240 175.028 174.700 0.147 0.000 0.931 87 T CA 0.063 62.245 62.100 0.136 0.000 1.139 87 T CB 0.003 68.910 68.868 0.065 0.000 0.881 87 T HN 0.431 nan 8.240 nan 0.000 0.532 88 L N 3.268 124.618 121.223 0.211 0.000 2.466 88 L HA 0.371 4.712 4.340 0.000 0.000 0.257 88 L C 0.481 177.444 176.870 0.155 0.000 1.189 88 L CA 0.117 55.050 54.840 0.156 0.000 0.813 88 L CB 0.835 42.979 42.059 0.141 0.000 1.118 88 L HN 0.567 nan 8.230 nan 0.000 0.471 89 D N 1.184 121.635 120.400 0.085 0.000 2.404 89 D HA 0.175 4.815 4.640 0.000 0.000 0.267 89 D C 1.000 177.330 176.300 0.050 0.000 1.194 89 D CA -0.316 53.747 54.000 0.104 0.000 0.910 89 D CB 0.199 41.042 40.800 0.071 0.000 1.090 89 D HN 0.439 nan 8.370 nan 0.000 0.511 90 I N -1.125 119.469 120.570 0.039 0.000 2.850 90 I HA -0.008 4.162 4.170 0.000 0.000 0.266 90 I C 0.431 176.538 176.117 -0.015 0.000 1.257 90 I CA 0.747 61.995 61.300 -0.087 0.000 1.465 90 I CB 0.097 37.957 38.000 -0.232 0.000 1.091 90 I HN -0.004 nan 8.210 nan 0.000 0.467 91 D N 1.345 121.787 120.400 0.069 0.000 2.336 91 D HA 0.013 4.653 4.640 0.000 0.000 0.229 91 D C 0.028 176.354 176.300 0.043 0.000 1.061 91 D CA 0.662 54.705 54.000 0.071 0.000 0.875 91 D CB -0.171 40.713 40.800 0.141 0.000 0.904 91 D HN 0.422 nan 8.370 nan 0.000 0.525 92 D N 0.009 120.422 120.400 0.022 0.000 2.453 92 D HA 0.093 4.733 4.640 0.000 0.000 0.238 92 D C 1.053 177.344 176.300 -0.016 0.000 1.088 92 D CA -0.434 53.570 54.000 0.006 0.000 0.854 92 D CB 0.527 41.333 40.800 0.010 0.000 1.076 92 D HN -0.263 nan 8.370 nan 0.000 0.533 93 N N 3.148 121.834 118.700 -0.023 0.000 2.133 93 N HA -0.184 4.556 4.740 0.000 0.000 0.193 93 N C 1.655 177.138 175.510 -0.045 0.000 1.012 93 N CA 1.060 54.082 53.050 -0.047 0.000 0.871 93 N CB 0.178 38.624 38.487 -0.068 0.000 1.011 93 N HN 0.565 nan 8.380 nan 0.000 0.435 94 L N 1.213 122.417 121.223 -0.033 0.000 2.005 94 L HA -0.179 4.161 4.340 0.000 0.000 0.207 94 L C 2.566 179.418 176.870 -0.029 0.000 1.072 94 L CA 1.211 56.035 54.840 -0.027 0.000 0.744 94 L CB -0.500 41.548 42.059 -0.018 0.000 0.895 94 L HN 0.184 nan 8.230 nan 0.000 0.433 95 Q N -0.332 119.447 119.800 -0.035 0.000 2.050 95 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 95 Q C 2.251 178.186 176.000 -0.108 0.000 0.980 95 Q CA 1.381 57.148 55.803 -0.060 0.000 0.840 95 Q CB -0.310 28.398 28.738 -0.048 0.000 0.898 95 Q HN 0.310 nan 8.270 nan 0.000 0.424 96 L N 1.271 122.433 121.223 -0.101 0.000 2.187 96 L HA -0.202 4.138 4.340 0.000 0.000 0.213 96 L C 1.562 178.411 176.870 -0.034 0.000 1.100 96 L CA 1.832 56.591 54.840 -0.134 0.000 0.765 96 L CB -0.316 41.717 42.059 -0.044 0.000 0.904 96 L HN 0.104 nan 8.230 nan 0.000 0.437 97 D N -0.821 119.579 120.400 0.001 0.000 2.194 97 D HA -0.137 4.503 4.640 0.000 0.000 0.204 97 D C 2.038 178.386 176.300 0.081 0.000 0.964 97 D CA 0.871 54.905 54.000 0.056 0.000 0.846 97 D CB 0.149 40.948 40.800 -0.001 0.000 0.962 97 D HN 0.474 nan 8.370 nan 0.000 0.490 98 E N -0.382 119.822 120.200 0.007 0.000 2.106 98 E HA -0.149 4.201 4.350 0.000 0.000 0.192 98 E C 1.934 178.520 176.600 -0.023 0.000 0.984 98 E CA 0.368 56.771 56.400 0.004 0.000 0.806 98 E CB 0.036 29.719 29.700 -0.030 0.000 0.750 98 E HN 0.213 nan 8.360 nan 0.000 0.458 99 L N 0.253 121.393 121.223 -0.138 0.000 2.072 99 L HA -0.147 4.193 4.340 0.000 0.000 0.205 99 L C 2.215 179.025 176.870 -0.100 0.000 1.079 99 L CA 1.456 56.124 54.840 -0.287 0.000 0.752 99 L CB -0.610 41.036 42.059 -0.689 0.000 0.906 99 L HN 0.104 nan 8.230 nan 0.000 0.436 100 Y N 0.365 120.628 120.300 -0.061 0.000 2.030 100 Y HA -0.359 4.191 4.550 0.000 0.000 0.274 100 Y C 2.671 178.697 175.900 0.209 0.000 1.153 100 Y CA 2.341 60.555 58.100 0.189 0.000 1.115 100 Y CB -0.217 38.392 38.460 0.250 0.000 0.969 100 Y HN 0.049 nan 8.280 nan 0.000 0.488 101 K N 0.227 120.872 120.400 0.409 0.000 2.089 101 K HA -0.237 4.083 4.320 0.000 0.000 0.210 101 K C 2.083 178.804 176.600 0.201 0.000 1.048 101 K CA 1.776 58.243 56.287 0.300 0.000 0.926 101 K CB -0.839 31.798 32.500 0.228 0.000 0.714 101 K HN 0.432 nan 8.250 nan 0.000 0.448 102 L N 0.924 122.229 121.223 0.135 0.000 1.988 102 L HA -0.141 4.199 4.340 0.000 0.000 0.207 102 L C 2.204 179.152 176.870 0.130 0.000 1.071 102 L CA 1.465 56.380 54.840 0.125 0.000 0.744 102 L CB -0.728 41.370 42.059 0.064 0.000 0.893 102 L HN 0.042 nan 8.230 nan 0.000 0.433 103 L N -1.442 119.837 121.223 0.092 0.000 2.046 103 L HA -0.223 4.117 4.340 0.000 0.000 0.208 103 L C 2.391 179.423 176.870 0.270 0.000 1.077 103 L CA 1.859 56.795 54.840 0.160 0.000 0.747 103 L CB -1.105 40.925 42.059 -0.048 0.000 0.896 103 L HN 0.398 nan 8.230 nan 0.000 0.432 104 Y N 0.722 121.073 120.300 0.084 0.000 2.081 104 Y HA -0.303 4.247 4.550 0.000 0.000 0.280 104 Y C 2.068 178.018 175.900 0.083 0.000 1.163 104 Y CA 2.093 60.222 58.100 0.048 0.000 1.135 104 Y CB -0.165 38.163 38.460 -0.220 0.000 0.970 104 Y HN 0.249 nan 8.280 nan 0.000 0.498 105 D N -0.926 119.595 120.400 0.202 0.000 2.340 105 D HA 0.009 4.649 4.640 0.000 0.000 0.220 105 D C 0.457 176.773 176.300 0.026 0.000 1.039 105 D CA 0.557 54.622 54.000 0.107 0.000 0.866 105 D CB 0.002 40.913 40.800 0.186 0.000 0.913 105 D HN 0.563 nan 8.370 nan 0.000 0.523 106 N N -0.957 117.781 118.700 0.063 0.000 2.324 106 N HA -0.044 4.696 4.740 0.000 0.000 0.235 106 N C 0.037 175.606 175.510 0.099 0.000 1.162 106 N CA -0.371 52.696 53.050 0.028 0.000 0.834 106 N CB 0.162 38.647 38.487 -0.004 0.000 1.354 106 N HN -0.026 nan 8.380 nan 0.000 0.471 107 Y N 3.792 124.138 120.300 0.076 0.000 2.857 107 Y HA -0.072 4.479 4.550 0.000 0.000 0.373 107 Y C 0.163 176.127 175.900 0.108 0.000 1.346 107 Y CA -0.355 57.811 58.100 0.109 0.000 1.736 107 Y CB -0.334 38.231 38.460 0.176 0.000 1.236 107 Y HN -0.182 nan 8.280 nan 0.000 0.507 108 V N 7.295 127.234 119.914 0.042 0.000 4.090 108 V HA -0.309 3.811 4.120 0.000 0.000 0.255 108 V C 0.885 177.113 176.094 0.223 0.000 1.081 108 V CA 1.214 63.568 62.300 0.090 0.000 1.093 108 V CB -1.384 30.453 31.823 0.023 0.000 0.664 108 V HN 0.798 nan 8.190 nan 0.000 0.374 109 E N 2.592 122.876 120.200 0.140 0.000 2.485 109 E HA -0.094 4.256 4.350 0.000 0.000 0.266 109 E C 0.912 177.591 176.600 0.132 0.000 1.090 109 E CA 0.371 56.838 56.400 0.111 0.000 0.987 109 E CB 0.483 30.212 29.700 0.047 0.000 0.974 109 E HN 0.777 nan 8.360 nan 0.000 0.455 110 D N 2.086 122.552 120.400 0.111 0.000 2.098 110 D HA -0.165 4.475 4.640 0.000 0.000 0.207 110 D C 1.236 177.596 176.300 0.100 0.000 0.979 110 D CA 1.166 55.235 54.000 0.115 0.000 0.878 110 D CB 0.008 40.851 40.800 0.073 0.000 1.028 110 D HN 0.458 nan 8.370 nan 0.000 0.452 111 I N -2.392 118.244 120.570 0.111 0.000 3.578 111 I HA 0.028 4.198 4.170 0.000 0.000 0.394 111 I C -0.897 175.285 176.117 0.108 0.000 0.857 111 I CA 0.064 61.419 61.300 0.092 0.000 1.092 111 I CB 0.726 38.769 38.000 0.072 0.000 3.302 111 I HN -0.119 nan 8.210 nan 0.000 0.927 112 D N 1.863 122.365 120.400 0.170 0.000 2.395 112 D HA 0.568 5.208 4.640 0.000 0.000 0.213 112 D C 1.120 177.443 176.300 0.038 0.000 1.110 112 D CA 0.902 54.999 54.000 0.161 0.000 0.835 112 D CB 0.545 41.569 40.800 0.373 0.000 0.965 112 D HN 0.311 nan 8.370 nan 0.000 0.505 113 A N 0.566 123.405 122.820 0.032 0.000 2.208 113 A HA -0.208 4.113 4.320 0.000 0.000 0.277 113 A C 0.984 178.488 177.584 -0.134 0.000 1.377 113 A CA 1.536 53.552 52.037 -0.035 0.000 0.758 113 A CB -1.751 17.234 19.000 -0.024 0.000 1.122 113 A HN 0.261 nan 8.150 nan 0.000 0.350 114 T N -2.465 111.949 114.554 -0.233 0.000 3.415 114 T HA 0.225 4.576 4.350 0.000 0.000 0.275 114 T C 0.054 174.391 174.700 -0.606 0.000 0.864 114 T CA 0.187 62.019 62.100 -0.447 0.000 0.796 114 T CB -0.025 68.453 68.868 -0.650 0.000 1.240 114 T HN 0.480 nan 8.240 nan 0.000 0.789 115 F N 2.787 122.639 119.950 -0.165 0.000 2.420 115 F HA 0.743 5.270 4.527 0.000 0.000 0.342 115 F C 0.382 175.903 175.800 -0.465 0.000 1.113 115 F CA -0.970 56.869 58.000 -0.268 0.000 1.059 115 F CB 0.975 39.832 39.000 -0.238 0.000 1.128 115 F HN -0.381 nan 8.300 nan 0.000 0.475 116 R N 3.123 123.373 120.500 -0.417 0.000 2.538 116 R HA 0.325 4.665 4.340 0.000 0.000 0.292 116 R C -1.284 174.543 176.300 -0.788 0.000 1.008 116 R CA -1.202 54.494 56.100 -0.673 0.000 0.896 116 R CB 1.250 30.995 30.300 -0.926 0.000 1.187 116 R HN 0.489 nan 8.270 nan 0.000 0.440 117 F N 1.820 121.264 119.950 -0.844 0.000 2.578 117 F HA 0.066 4.593 4.527 0.000 0.000 0.376 117 F C 1.611 176.930 175.800 -0.803 0.000 1.085 117 F CA 0.551 57.945 58.000 -1.011 0.000 1.260 117 F CB 0.662 38.895 39.000 -1.278 0.000 1.095 117 F HN 0.104 nan 8.300 nan 0.000 0.573 118 K N 5.699 125.851 120.400 -0.414 0.000 2.229 118 K HA 0.188 4.508 4.320 0.000 0.000 0.247 118 K C -1.014 175.406 176.600 -0.299 0.000 1.117 118 K CA -0.293 55.896 56.287 -0.164 0.000 1.036 118 K CB -0.050 32.433 32.500 -0.029 0.000 1.654 118 K HN 0.511 nan 8.250 nan 0.000 0.405 119 Y N 0.412 120.657 120.300 -0.092 0.000 2.330 119 Y HA 0.028 4.578 4.550 0.000 0.000 0.341 119 Y C 1.161 177.003 175.900 -0.097 0.000 1.278 119 Y CA 0.198 58.126 58.100 -0.287 0.000 1.453 119 Y CB 0.934 39.133 38.460 -0.435 0.000 1.342 119 Y HN 0.481 nan 8.280 nan 0.000 0.590 120 S N -1.534 114.133 115.700 -0.055 0.000 2.627 120 S HA 0.342 4.812 4.470 0.000 0.000 0.283 120 S C -0.747 173.844 174.600 -0.014 0.000 1.127 120 S CA -1.093 57.042 58.200 -0.108 0.000 0.863 120 S CB 0.746 63.906 63.200 -0.067 0.000 1.121 120 S HN 0.711 nan 8.310 nan 0.000 0.479 121 H N -0.202 119.012 119.070 0.239 0.000 2.574 121 H HA 0.326 4.882 4.556 0.000 0.000 0.277 121 H C 0.410 175.860 175.328 0.204 0.000 1.058 121 H CA 0.335 56.530 56.048 0.245 0.000 1.171 121 H CB -0.000 29.850 29.762 0.147 0.000 1.304 121 H HN 0.638 nan 8.280 nan 0.000 0.620 122 E N -1.168 119.169 120.200 0.229 0.000 2.536 122 E HA 0.087 4.437 4.350 0.000 0.000 0.220 122 E C 0.737 177.498 176.600 0.269 0.000 0.876 122 E CA -0.206 56.322 56.400 0.213 0.000 1.190 122 E CB 0.238 30.027 29.700 0.148 0.000 1.191 122 E HN 0.294 nan 8.360 nan 0.000 0.557 123 F N 0.188 120.193 119.950 0.092 0.000 2.092 123 F HA 0.064 4.591 4.527 0.000 0.000 0.286 123 F C 1.447 177.409 175.800 0.271 0.000 1.116 123 F CA 1.204 59.291 58.000 0.144 0.000 1.185 123 F CB -0.557 38.415 39.000 -0.047 0.000 1.034 123 F HN -0.021 nan 8.300 nan 0.000 0.479 124 F N 0.755 120.800 119.950 0.157 0.000 2.082 124 F HA -0.383 4.144 4.527 0.000 0.000 0.298 124 F C 2.629 178.352 175.800 -0.129 0.000 1.091 124 F CA 1.567 59.501 58.000 -0.109 0.000 1.230 124 F CB -0.891 38.064 39.000 -0.076 0.000 0.983 124 F HN 0.142 nan 8.300 nan 0.000 0.485 125 Q N -0.154 119.762 119.800 0.194 0.000 1.967 125 Q HA -0.281 4.059 4.340 0.000 0.000 0.210 125 Q C 1.870 177.909 176.000 0.065 0.000 1.005 125 Q CA 2.522 58.372 55.803 0.078 0.000 0.862 125 Q CB -0.966 27.861 28.738 0.148 0.000 0.939 125 Q HN 0.562 nan 8.270 nan 0.000 0.417 126 W N 0.246 121.532 121.300 -0.023 0.000 2.318 126 W HA -0.242 4.418 4.660 0.000 0.000 0.313 126 W C 1.973 178.534 176.519 0.070 0.000 1.221 126 W CA 2.677 60.014 57.345 -0.015 0.000 1.266 126 W CB -0.735 28.709 29.460 -0.025 0.000 1.150 126 W HN 0.211 nan 8.180 nan 0.000 0.496 127 A N 0.473 123.228 122.820 -0.108 0.000 1.832 127 A HA -0.108 4.212 4.320 0.000 0.000 0.214 127 A C 1.963 179.547 177.584 -0.001 0.000 1.200 127 A CA 1.746 53.661 52.037 -0.204 0.000 0.610 127 A CB -1.172 17.628 19.000 -0.332 0.000 0.842 127 A HN 0.314 nan 8.150 nan 0.000 0.444 128 L N -1.041 120.156 121.223 -0.044 0.000 2.645 128 L HA 0.101 4.441 4.340 0.000 0.000 0.235 128 L C 0.323 177.131 176.870 -0.103 0.000 1.150 128 L CA 0.530 55.375 54.840 0.009 0.000 0.911 128 L CB -0.164 41.804 42.059 -0.151 0.000 1.077 128 L HN 0.286 nan 8.230 nan 0.000 0.438 129 K N 0.208 120.391 120.400 -0.362 0.000 3.320 129 K HA 0.242 4.562 4.320 0.000 0.000 0.194 129 K C -2.455 173.601 176.600 -0.906 0.000 1.085 129 K CA -1.092 54.717 56.287 -0.797 0.000 0.901 129 K CB 1.111 32.920 32.500 -1.152 0.000 0.765 129 K HN -0.018 nan 8.250 nan 0.000 0.480 130 P HA 0.151 nan 4.420 nan 0.000 0.275 130 P C -2.706 174.215 177.300 -0.630 0.000 1.266 130 P CA -1.283 61.014 63.100 -1.339 0.000 0.793 130 P CB -0.189 30.813 31.700 -1.163 0.000 1.074 131 P HA 0.010 nan 4.420 nan 0.000 0.267 131 P C 0.814 178.096 177.300 -0.031 0.000 1.209 131 P CA 1.122 64.116 63.100 -0.176 0.000 0.763 131 P CB -0.120 31.495 31.700 -0.142 0.000 0.816 132 G N 2.835 111.663 108.800 0.047 0.000 2.238 132 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 132 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 132 G C 0.110 175.008 174.900 -0.003 0.000 0.996 132 G CA -0.123 44.981 45.100 0.006 0.000 0.632 132 G HN 0.675 nan 8.290 nan 0.000 0.503 133 W N 1.821 123.041 121.300 -0.133 0.000 2.388 133 W HA 0.536 5.196 4.660 0.000 0.000 0.349 133 W C -0.057 176.319 176.519 -0.239 0.000 1.254 133 W CA 0.257 57.536 57.345 -0.110 0.000 1.380 133 W CB -0.061 29.348 29.460 -0.086 0.000 1.224 133 W HN 0.350 nan 8.180 nan 0.000 0.613 134 R N 2.143 122.373 120.500 -0.449 0.000 2.604 134 R HA 0.146 4.486 4.340 0.000 0.000 0.281 134 R C 1.003 176.885 176.300 -0.696 0.000 1.020 134 R CA -0.930 54.671 56.100 -0.832 0.000 0.899 134 R CB 2.624 32.252 30.300 -1.121 0.000 1.205 134 R HN 0.500 nan 8.270 nan 0.000 0.450 135 K N 1.086 121.080 120.400 -0.677 0.000 2.057 135 K HA -0.156 4.164 4.320 0.000 0.000 0.206 135 K C 0.750 177.214 176.600 -0.226 0.000 1.050 135 K CA 2.204 58.289 56.287 -0.337 0.000 0.935 135 K CB 0.116 32.472 32.500 -0.241 0.000 0.715 135 K HN 0.592 nan 8.250 nan 0.000 0.439 136 D N -1.263 118.968 120.400 -0.282 0.000 2.392 136 D HA -0.173 4.467 4.640 0.000 0.000 0.228 136 D C 0.678 176.982 176.300 0.007 0.000 1.003 136 D CA 0.462 54.371 54.000 -0.152 0.000 0.917 136 D CB -0.240 40.437 40.800 -0.205 0.000 0.890 136 D HN 0.228 nan 8.370 nan 0.000 0.532 137 W N 0.761 121.890 121.300 -0.285 0.000 3.330 137 W HA 0.251 4.911 4.660 0.000 0.000 0.348 137 W C -0.063 176.345 176.519 -0.185 0.000 1.205 137 W CA -0.676 56.517 57.345 -0.253 0.000 1.841 137 W CB -0.939 28.372 29.460 -0.248 0.000 1.084 137 W HN 0.245 nan 8.180 nan 0.000 0.665 138 H N -0.351 118.838 119.070 0.198 0.000 2.439 138 H HA 0.310 4.866 4.556 0.000 0.000 0.239 138 H C -0.244 175.206 175.328 0.203 0.000 1.432 138 H CA -0.532 55.643 56.048 0.212 0.000 1.373 138 H CB 0.731 30.696 29.762 0.338 0.000 1.463 138 H HN -0.438 nan 8.280 nan 0.000 0.530 139 V N 2.224 122.205 119.914 0.113 0.000 2.488 139 V HA 0.389 4.509 4.120 0.000 0.000 0.277 139 V C 0.927 177.180 176.094 0.265 0.000 1.046 139 V CA -0.332 62.048 62.300 0.133 0.000 0.986 139 V CB 1.180 32.997 31.823 -0.010 0.000 0.989 139 V HN 0.753 nan 8.190 nan 0.000 0.475 140 G N 3.179 112.208 108.800 0.382 0.000 2.630 140 G HA2 0.704 4.664 3.960 0.000 0.000 0.296 140 G HA3 0.704 4.664 3.960 0.000 0.000 0.296 140 G C -1.464 173.621 174.900 0.308 0.000 1.285 140 G CA -0.632 44.707 45.100 0.398 0.000 0.958 140 G HN 0.553 nan 8.290 nan 0.000 0.479 141 V N 0.698 120.708 119.914 0.161 0.000 2.483 141 V HA 0.557 4.677 4.120 0.000 0.000 0.297 141 V C 0.054 176.144 176.094 -0.005 0.000 1.027 141 V CA -0.779 61.524 62.300 0.005 0.000 0.855 141 V CB 1.379 33.078 31.823 -0.207 0.000 0.995 141 V HN 0.812 nan 8.190 nan 0.000 0.424 142 R N 2.544 123.063 120.500 0.032 0.000 2.981 142 R HA 0.827 5.168 4.340 0.000 0.000 0.228 142 R C -1.306 175.077 176.300 0.138 0.000 1.421 142 R CA -0.915 55.221 56.100 0.059 0.000 1.073 142 R CB 1.779 32.115 30.300 0.061 0.000 1.568 142 R HN 0.435 nan 8.270 nan 0.000 0.514 143 V N 2.139 122.128 119.914 0.125 0.000 2.326 143 V HA 0.123 4.243 4.120 0.000 0.000 0.281 143 V C 0.710 176.827 176.094 0.039 0.000 1.015 143 V CA -0.437 61.948 62.300 0.142 0.000 0.823 143 V CB 1.188 33.088 31.823 0.129 0.000 1.009 143 V HN 0.686 nan 8.190 nan 0.000 0.436 144 K N 2.072 122.473 120.400 0.002 0.000 2.127 144 K HA -0.273 4.047 4.320 0.000 0.000 0.212 144 K C 2.263 178.849 176.600 -0.023 0.000 1.050 144 K CA 2.191 58.466 56.287 -0.019 0.000 0.929 144 K CB -0.107 32.361 32.500 -0.052 0.000 0.715 144 K HN 0.797 nan 8.250 nan 0.000 0.457 145 S N -0.166 115.511 115.700 -0.039 0.000 2.348 145 S HA -0.116 4.354 4.470 0.000 0.000 0.219 145 S C 2.245 176.835 174.600 -0.016 0.000 1.033 145 S CA 1.507 59.688 58.200 -0.032 0.000 0.974 145 S CB -0.450 62.722 63.200 -0.047 0.000 0.868 145 S HN 0.458 nan 8.310 nan 0.000 0.459 146 T N -2.808 111.741 114.554 -0.009 0.000 2.925 146 T HA 0.523 4.873 4.350 0.000 0.000 0.245 146 T C 1.790 176.493 174.700 0.005 0.000 1.025 146 T CA 1.218 63.316 62.100 -0.002 0.000 1.149 146 T CB -0.488 68.379 68.868 -0.003 0.000 0.866 146 T HN 1.340 nan 8.240 nan 0.000 0.437 147 G N 1.286 110.094 108.800 0.014 0.000 2.296 147 G HA2 -0.150 3.810 3.960 0.000 0.000 0.188 147 G HA3 -0.150 3.810 3.960 0.000 0.000 0.188 147 G C -0.050 174.863 174.900 0.020 0.000 1.000 147 G CA -0.248 44.864 45.100 0.020 0.000 0.672 147 G HN 0.655 nan 8.290 nan 0.000 0.483 148 K N 1.126 121.533 120.400 0.011 0.000 2.366 148 K HA 0.162 4.483 4.320 0.000 0.000 0.272 148 K C 0.435 177.034 176.600 -0.002 0.000 1.151 148 K CA -0.169 56.114 56.287 -0.005 0.000 1.173 148 K CB 0.519 32.994 32.500 -0.040 0.000 0.853 148 K HN 0.299 nan 8.250 nan 0.000 0.473 149 L N 5.687 126.914 121.223 0.006 0.000 2.600 149 L HA -0.042 4.298 4.340 0.000 0.000 0.278 149 L C 0.517 177.392 176.870 0.009 0.000 1.139 149 L CA 0.383 55.231 54.840 0.013 0.000 0.933 149 L CB 0.453 42.517 42.059 0.009 0.000 1.266 149 L HN 0.509 nan 8.230 nan 0.000 0.471 150 V N 2.624 122.523 119.914 -0.024 0.000 3.177 150 V HA 0.836 4.956 4.120 0.000 0.000 0.342 150 V C 0.484 176.567 176.094 -0.017 0.000 1.379 150 V CA 0.339 62.622 62.300 -0.028 0.000 1.191 150 V CB -1.068 30.678 31.823 -0.129 0.000 1.167 150 V HN 0.926 nan 8.190 nan 0.000 0.471 151 A N -0.093 122.743 122.820 0.026 0.000 2.597 151 A HA 0.851 5.171 4.320 0.000 0.000 0.292 151 A C -1.710 176.008 177.584 0.223 0.000 1.057 151 A CA -0.425 51.650 52.037 0.064 0.000 0.674 151 A CB 2.193 21.164 19.000 -0.048 0.000 1.278 151 A HN 0.657 nan 8.150 nan 0.000 0.416 152 F N -0.156 119.807 119.950 0.023 0.000 2.741 152 F HA 0.853 5.380 4.527 0.000 0.000 0.311 152 F C -1.508 174.337 175.800 0.075 0.000 1.149 152 F CA -0.654 57.378 58.000 0.054 0.000 0.930 152 F CB 1.457 40.474 39.000 0.030 0.000 1.312 152 F HN 0.923 nan 8.300 nan 0.000 0.450 153 I N 2.400 122.430 120.570 -0.900 0.000 2.661 153 I HA 0.632 4.802 4.170 0.000 0.000 0.290 153 I C -2.105 173.549 176.117 -0.771 0.000 1.734 153 I CA -0.233 60.727 61.300 -0.567 0.000 1.018 153 I CB 1.411 39.266 38.000 -0.243 0.000 1.532 153 I HN 0.986 nan 8.210 nan 0.000 0.488 154 A N 5.027 127.604 122.820 -0.406 0.000 2.485 154 A HA 1.032 5.352 4.320 0.000 0.000 0.292 154 A C -1.355 176.199 177.584 -0.049 0.000 1.147 154 A CA -0.133 51.817 52.037 -0.145 0.000 0.750 154 A CB 1.894 20.970 19.000 0.128 0.000 1.331 154 A HN 1.224 nan 8.150 nan 0.000 0.419 155 A N 0.096 122.899 122.820 -0.029 0.000 2.386 155 A HA 0.822 5.142 4.320 0.000 0.000 0.311 155 A C -0.515 177.084 177.584 0.025 0.000 1.068 155 A CA -0.436 51.481 52.037 -0.200 0.000 0.743 155 A CB 1.334 19.901 19.000 -0.722 0.000 1.258 155 A HN 0.928 nan 8.150 nan 0.000 0.429 156 T N 4.210 118.783 114.554 0.031 0.000 2.881 156 T HA 0.595 4.945 4.350 0.000 0.000 0.290 156 T C -2.985 171.801 174.700 0.144 0.000 1.000 156 T CA -1.076 61.143 62.100 0.199 0.000 0.978 156 T CB 1.849 70.868 68.868 0.252 0.000 0.997 156 T HN 0.540 nan 8.240 nan 0.000 0.443 157 P HA 0.222 nan 4.420 nan 0.000 0.267 157 P C -0.846 176.548 177.300 0.156 0.000 1.209 157 P CA -0.133 63.097 63.100 0.217 0.000 0.763 157 P CB 0.914 32.788 31.700 0.290 0.000 0.816 158 V N 4.207 124.185 119.914 0.106 0.000 2.711 158 V HA 0.337 4.457 4.120 0.000 0.000 0.304 158 V C -0.650 175.500 176.094 0.093 0.000 1.097 158 V CA -0.357 61.987 62.300 0.072 0.000 0.906 158 V CB 2.432 34.288 31.823 0.055 0.000 1.015 158 V HN 0.540 nan 8.190 nan 0.000 0.427 159 T N 7.340 121.916 114.554 0.037 0.000 2.910 159 T HA 0.486 4.836 4.350 0.000 0.000 0.323 159 T C -0.365 174.370 174.700 0.058 0.000 1.091 159 T CA -0.161 61.967 62.100 0.047 0.000 0.960 159 T CB -0.224 68.647 68.868 0.004 0.000 1.024 159 T HN 0.703 nan 8.240 nan 0.000 0.509 160 F N 0.836 120.756 119.950 -0.049 0.000 2.380 160 F HA 0.802 5.329 4.527 0.000 0.000 0.319 160 F C 0.043 175.822 175.800 -0.034 0.000 1.113 160 F CA -1.365 56.607 58.000 -0.046 0.000 1.056 160 F CB 1.126 40.109 39.000 -0.028 0.000 1.289 160 F HN 0.312 nan 8.300 nan 0.000 0.515 161 K N 1.830 122.123 120.400 -0.178 0.000 2.385 161 K HA 0.540 4.861 4.320 0.000 0.000 0.248 161 K C -1.913 174.635 176.600 -0.088 0.000 0.955 161 K CA -0.824 55.304 56.287 -0.265 0.000 0.816 161 K CB 1.951 34.402 32.500 -0.082 0.000 1.250 161 K HN 0.947 nan 8.250 nan 0.000 0.434 162 L N 4.992 126.144 121.223 -0.118 0.000 2.426 162 L HA 0.196 4.536 4.340 0.000 0.000 0.255 162 L C 0.662 177.555 176.870 0.038 0.000 1.080 162 L CA -0.699 54.164 54.840 0.037 0.000 0.960 162 L CB 0.555 42.641 42.059 0.045 0.000 1.326 162 L HN 0.776 nan 8.230 nan 0.000 0.441 163 N N 2.048 120.781 118.700 0.055 0.000 2.051 163 N HA -0.236 4.504 4.740 0.000 0.000 0.199 163 N C 0.837 176.368 175.510 0.034 0.000 1.045 163 N CA 1.698 54.774 53.050 0.043 0.000 0.884 163 N CB 0.003 38.521 38.487 0.051 0.000 1.082 163 N HN 0.406 nan 8.380 nan 0.000 0.495 164 K N 1.129 121.551 120.400 0.036 0.000 2.878 164 K HA 0.141 4.461 4.320 0.000 0.000 0.242 164 K C 0.307 176.924 176.600 0.030 0.000 0.985 164 K CA 0.155 56.452 56.287 0.017 0.000 1.168 164 K CB 0.101 32.598 32.500 -0.005 0.000 0.993 164 K HN 0.194 nan 8.250 nan 0.000 0.476 165 S N -0.516 115.212 115.700 0.046 0.000 2.560 165 S HA 0.014 4.484 4.470 0.000 0.000 0.281 165 S C -0.236 174.391 174.600 0.045 0.000 1.075 165 S CA -0.622 57.618 58.200 0.068 0.000 1.295 165 S CB 0.271 63.547 63.200 0.126 0.000 1.156 165 S HN 0.522 nan 8.310 nan 0.000 0.627 166 N N 1.628 120.341 118.700 0.021 0.000 2.586 166 N HA -0.173 4.567 4.740 0.000 0.000 0.282 166 N C -0.884 174.619 175.510 -0.010 0.000 1.171 166 N CA 0.401 53.452 53.050 0.001 0.000 0.733 166 N CB -0.276 38.215 38.487 0.007 0.000 0.910 166 N HN 0.139 nan 8.380 nan 0.000 0.548 167 K N 1.064 121.430 120.400 -0.057 0.000 3.335 167 K HA 0.151 4.471 4.320 0.000 0.000 0.179 167 K C -1.071 175.378 176.600 -0.253 0.000 1.179 167 K CA -0.260 55.968 56.287 -0.098 0.000 0.763 167 K CB 0.880 33.358 32.500 -0.037 0.000 1.022 167 K HN 0.139 nan 8.250 nan 0.000 0.560 168 V N 3.763 123.539 119.914 -0.230 0.000 2.442 168 V HA 0.001 4.121 4.120 0.000 0.000 0.272 168 V C 0.448 176.308 176.094 -0.390 0.000 0.989 168 V CA 0.645 62.742 62.300 -0.339 0.000 1.123 168 V CB -0.640 31.077 31.823 -0.176 0.000 1.008 168 V HN 0.404 nan 8.190 nan 0.000 0.469 169 I N 4.247 124.381 120.570 -0.726 0.000 2.287 169 I HA 0.228 4.398 4.170 0.000 0.000 0.290 169 I C 0.540 176.532 176.117 -0.208 0.000 1.069 169 I CA -0.372 60.662 61.300 -0.444 0.000 1.237 169 I CB 0.754 38.520 38.000 -0.390 0.000 1.418 169 I HN 0.463 nan 8.210 nan 0.000 0.481 170 D N 5.336 125.703 120.400 -0.055 0.000 2.450 170 D HA 0.128 4.768 4.640 0.000 0.000 0.247 170 D C 0.119 176.493 176.300 0.124 0.000 1.162 170 D CA 0.603 54.630 54.000 0.045 0.000 0.879 170 D CB 0.973 41.801 40.800 0.047 0.000 1.163 170 D HN 0.669 nan 8.370 nan 0.000 0.472 171 S N 1.820 117.614 115.700 0.157 0.000 3.287 171 S HA 0.678 5.148 4.470 0.000 0.000 0.324 171 S C -0.414 174.211 174.600 0.041 0.000 1.205 171 S CA -0.112 58.158 58.200 0.116 0.000 1.020 171 S CB 0.793 64.099 63.200 0.176 0.000 1.398 171 S HN 0.400 nan 8.310 nan 0.000 0.679 172 V N -2.075 117.811 119.914 -0.046 0.000 3.119 172 V HA 0.809 4.930 4.120 0.000 0.000 0.311 172 V C -1.367 174.679 176.094 -0.081 0.000 1.259 172 V CA -0.813 61.414 62.300 -0.121 0.000 1.067 172 V CB 1.596 33.182 31.823 -0.395 0.000 1.123 172 V HN 0.955 nan 8.190 nan 0.000 0.463 173 E N 1.188 121.341 120.200 -0.079 0.000 2.244 173 E HA 0.471 4.821 4.350 0.000 0.000 0.260 173 E C -1.534 175.041 176.600 -0.041 0.000 0.884 173 E CA -0.614 55.761 56.400 -0.042 0.000 0.777 173 E CB 2.195 31.888 29.700 -0.011 0.000 1.197 173 E HN 0.547 nan 8.360 nan 0.000 0.416 174 I N 2.943 123.510 120.570 -0.005 0.000 2.371 174 I HA 0.304 4.474 4.170 0.000 0.000 0.290 174 I C 0.212 176.381 176.117 0.087 0.000 1.028 174 I CA -0.146 61.181 61.300 0.044 0.000 1.345 174 I CB 0.428 38.485 38.000 0.094 0.000 1.407 174 I HN 0.475 nan 8.210 nan 0.000 0.501 175 N N 3.690 122.427 118.700 0.062 0.000 2.825 175 N HA 0.501 5.242 4.740 0.000 0.000 0.253 175 N C -0.398 175.191 175.510 0.133 0.000 1.426 175 N CA -0.357 52.670 53.050 -0.038 0.000 0.851 175 N CB 1.166 39.541 38.487 -0.187 0.000 1.470 175 N HN 0.360 nan 8.380 nan 0.000 0.517 176 F N -1.604 118.463 119.950 0.195 0.000 2.953 176 F HA -0.213 4.314 4.527 0.000 0.000 0.292 176 F C 0.090 175.974 175.800 0.141 0.000 0.747 176 F CA -0.058 58.131 58.000 0.315 0.000 1.222 176 F CB -1.491 37.724 39.000 0.359 0.000 1.457 176 F HN 0.357 nan 8.300 nan 0.000 0.383 177 L N 1.610 122.895 121.223 0.103 0.000 2.678 177 L HA 0.282 4.622 4.340 0.000 0.000 0.276 177 L C 0.130 176.943 176.870 -0.094 0.000 1.142 177 L CA -0.122 54.713 54.840 -0.007 0.000 0.961 177 L CB -0.021 42.042 42.059 0.006 0.000 1.291 177 L HN 0.363 nan 8.230 nan 0.000 0.476 178 C N 6.426 125.743 119.300 0.028 0.000 2.507 178 C HA 0.733 5.194 4.460 0.000 0.000 0.319 178 C C -0.280 174.726 174.990 0.026 0.000 1.208 178 C CA -0.883 58.138 59.018 0.006 0.000 1.619 178 C CB 0.799 28.633 27.740 0.156 0.000 2.230 178 C HN 0.799 nan 8.230 nan 0.000 0.492 179 I N 4.141 124.705 120.570 -0.011 0.000 2.548 179 I HA 0.228 4.398 4.170 0.000 0.000 0.287 179 I C -0.376 175.754 176.117 0.022 0.000 1.103 179 I CA -0.442 60.856 61.300 -0.004 0.000 1.049 179 I CB 1.457 39.431 38.000 -0.043 0.000 1.232 179 I HN 0.768 nan 8.210 nan 0.000 0.429 180 H N 5.664 124.714 119.070 -0.033 0.000 3.092 180 H HA -0.035 4.521 4.556 0.000 0.000 0.332 180 H C 0.944 176.266 175.328 -0.010 0.000 1.029 180 H CA 1.104 57.146 56.048 -0.011 0.000 1.376 180 H CB 1.026 30.778 29.762 -0.016 0.000 1.329 180 H HN 0.482 nan 8.280 nan 0.000 0.598 181 K N 3.038 123.168 120.400 -0.450 0.000 2.103 181 K HA -0.150 4.170 4.320 0.000 0.000 0.207 181 K C 1.310 177.905 176.600 -0.008 0.000 1.048 181 K CA 1.662 57.829 56.287 -0.200 0.000 0.930 181 K CB 0.059 32.418 32.500 -0.236 0.000 0.716 181 K HN 0.584 nan 8.250 nan 0.000 0.444 182 K N 0.438 120.953 120.400 0.192 0.000 2.505 182 K HA -0.002 4.318 4.320 0.000 0.000 0.192 182 K C 0.760 177.466 176.600 0.176 0.000 1.025 182 K CA 0.211 56.635 56.287 0.229 0.000 1.086 182 K CB 0.252 32.934 32.500 0.302 0.000 0.840 182 K HN -0.018 nan 8.250 nan 0.000 0.514 183 L N 0.685 121.997 121.223 0.149 0.000 2.959 183 L HA 0.142 4.482 4.340 0.000 0.000 0.259 183 L C -0.147 176.730 176.870 0.012 0.000 1.185 183 L CA -0.048 54.825 54.840 0.055 0.000 0.998 183 L CB 0.196 42.249 42.059 -0.009 0.000 1.337 183 L HN -0.081 nan 8.230 nan 0.000 0.555 184 R N 0.040 120.553 120.500 0.022 0.000 2.577 184 R HA 0.282 4.622 4.340 0.000 0.000 0.269 184 R C 0.643 176.949 176.300 0.010 0.000 1.084 184 R CA 0.275 56.377 56.100 0.003 0.000 1.163 184 R CB 0.014 30.315 30.300 0.001 0.000 1.100 184 R HN 0.317 nan 8.270 nan 0.000 0.547 185 N N -0.456 118.247 118.700 0.003 0.000 2.886 185 N HA -0.186 4.554 4.740 0.000 0.000 0.204 185 N C 0.398 175.913 175.510 0.009 0.000 0.998 185 N CA 1.212 54.267 53.050 0.009 0.000 1.114 185 N CB -0.603 37.894 38.487 0.017 0.000 0.964 185 N HN 0.412 nan 8.380 nan 0.000 0.581 186 K N 1.868 122.272 120.400 0.008 0.000 2.574 186 K HA 0.045 4.365 4.320 0.000 0.000 0.193 186 K C 0.339 176.937 176.600 -0.004 0.000 1.035 186 K CA 0.424 56.719 56.287 0.012 0.000 0.982 186 K CB -0.079 32.428 32.500 0.012 0.000 0.795 186 K HN 0.294 nan 8.250 nan 0.000 0.491 187 R N 0.451 120.943 120.500 -0.012 0.000 3.405 187 R HA -0.190 4.150 4.340 0.000 0.000 0.258 187 R C 0.991 177.273 176.300 -0.030 0.000 1.030 187 R CA 0.357 56.446 56.100 -0.018 0.000 0.691 187 R CB -2.050 28.247 30.300 -0.006 0.000 1.093 187 R HN 0.226 nan 8.270 nan 0.000 0.448 188 L N -0.704 120.488 121.223 -0.052 0.000 2.341 188 L HA 0.122 4.462 4.340 0.000 0.000 0.214 188 L C 2.254 179.084 176.870 -0.066 0.000 1.115 188 L CA 1.985 56.778 54.840 -0.078 0.000 0.820 188 L CB -0.172 41.800 42.059 -0.145 0.000 0.944 188 L HN 0.297 nan 8.230 nan 0.000 0.452 189 A N 0.746 123.527 122.820 -0.064 0.000 1.892 189 A HA -0.128 4.192 4.320 0.000 0.000 0.218 189 A C 0.076 177.611 177.584 -0.081 0.000 1.188 189 A CA 2.072 54.065 52.037 -0.073 0.000 0.631 189 A CB -2.030 16.925 19.000 -0.076 0.000 0.822 189 A HN 0.445 nan 8.150 nan 0.000 0.447 190 P HA -0.102 nan 4.420 nan 0.000 0.216 190 P C 1.528 178.801 177.300 -0.046 0.000 1.150 190 P CA 1.391 64.449 63.100 -0.070 0.000 0.837 190 P CB -0.163 31.512 31.700 -0.041 0.000 0.786 191 V N -0.729 119.181 119.914 -0.006 0.000 2.490 191 V HA -0.210 3.910 4.120 0.000 0.000 0.250 191 V C 2.378 178.553 176.094 0.134 0.000 1.061 191 V CA 1.494 63.833 62.300 0.064 0.000 1.064 191 V CB -1.169 30.690 31.823 0.059 0.000 0.670 191 V HN 0.120 nan 8.190 nan 0.000 0.461 192 L N -0.930 120.334 121.223 0.068 0.000 2.109 192 L HA -0.087 4.253 4.340 0.000 0.000 0.207 192 L C 2.275 179.105 176.870 -0.066 0.000 1.086 192 L CA 1.483 56.374 54.840 0.085 0.000 0.760 192 L CB -0.189 41.875 42.059 0.008 0.000 0.910 192 L HN 0.285 nan 8.230 nan 0.000 0.437 193 I N -0.566 119.911 120.570 -0.154 0.000 2.277 193 I HA -0.274 3.896 4.170 0.000 0.000 0.243 193 I C 2.536 178.479 176.117 -0.289 0.000 1.094 193 I CA 0.971 62.101 61.300 -0.283 0.000 1.393 193 I CB -0.183 37.601 38.000 -0.360 0.000 1.078 193 I HN 0.139 nan 8.210 nan 0.000 0.417 194 K N 1.028 121.309 120.400 -0.198 0.000 2.020 194 K HA -0.299 4.022 4.320 0.000 0.000 0.212 194 K C 2.085 178.574 176.600 -0.184 0.000 1.050 194 K CA 2.192 58.376 56.287 -0.172 0.000 0.929 194 K CB -0.061 32.399 32.500 -0.067 0.000 0.714 194 K HN 0.151 nan 8.250 nan 0.000 0.443 195 E N 0.693 120.806 120.200 -0.145 0.000 2.077 195 E HA -0.200 4.150 4.350 0.000 0.000 0.193 195 E C 1.809 178.202 176.600 -0.345 0.000 0.989 195 E CA 1.309 57.547 56.400 -0.271 0.000 0.800 195 E CB -0.323 29.107 29.700 -0.450 0.000 0.746 195 E HN 0.330 nan 8.360 nan 0.000 0.452 196 I N 0.614 120.992 120.570 -0.321 0.000 2.264 196 I HA -0.236 3.934 4.170 0.000 0.000 0.248 196 I C 1.980 177.868 176.117 -0.382 0.000 1.111 196 I CA 1.799 62.893 61.300 -0.345 0.000 1.382 196 I CB -0.719 37.082 38.000 -0.332 0.000 1.060 196 I HN 0.158 nan 8.210 nan 0.000 0.418 197 T N 0.693 115.010 114.554 -0.395 0.000 2.720 197 T HA -0.235 4.115 4.350 0.000 0.000 0.268 197 T C 2.057 176.548 174.700 -0.349 0.000 1.037 197 T CA 1.697 63.541 62.100 -0.426 0.000 1.144 197 T CB -0.321 68.242 68.868 -0.508 0.000 0.864 197 T HN 0.371 nan 8.240 nan 0.000 0.444 198 R N 0.939 121.270 120.500 -0.282 0.000 2.082 198 R HA -0.086 4.254 4.340 0.000 0.000 0.234 198 R C 2.587 178.758 176.300 -0.215 0.000 1.136 198 R CA 1.575 57.537 56.100 -0.229 0.000 0.935 198 R CB -0.144 30.041 30.300 -0.191 0.000 0.842 198 R HN 0.301 nan 8.270 nan 0.000 0.430 199 R N -0.287 120.098 120.500 -0.192 0.000 2.170 199 R HA -0.125 4.215 4.340 0.000 0.000 0.242 199 R C 2.189 178.543 176.300 0.090 0.000 1.145 199 R CA 1.430 57.498 56.100 -0.053 0.000 0.984 199 R CB -0.205 30.089 30.300 -0.010 0.000 0.869 199 R HN 0.170 nan 8.270 nan 0.000 0.455 200 V N 1.062 120.882 119.914 -0.157 0.000 2.302 200 V HA -0.194 3.926 4.120 0.000 0.000 0.243 200 V C 1.531 177.494 176.094 -0.218 0.000 1.036 200 V CA 1.860 64.032 62.300 -0.214 0.000 1.020 200 V CB -0.533 30.986 31.823 -0.506 0.000 0.657 200 V HN 0.400 nan 8.190 nan 0.000 0.453 201 N N 0.107 118.539 118.700 -0.447 0.000 2.205 201 N HA -0.192 4.548 4.740 0.000 0.000 0.186 201 N C 1.626 176.906 175.510 -0.383 0.000 1.015 201 N CA 0.794 53.380 53.050 -0.774 0.000 0.862 201 N CB -0.154 37.727 38.487 -1.011 0.000 0.986 201 N HN 0.251 nan 8.380 nan 0.000 0.429 202 K N 0.843 121.127 120.400 -0.192 0.000 2.520 202 K HA -0.082 4.238 4.320 0.000 0.000 0.197 202 K C 0.448 177.024 176.600 -0.040 0.000 1.044 202 K CA 0.957 57.195 56.287 -0.081 0.000 0.938 202 K CB 0.117 32.581 32.500 -0.059 0.000 0.767 202 K HN 0.405 nan 8.250 nan 0.000 0.481 203 Q N -0.131 119.651 119.800 -0.029 0.000 2.129 203 Q HA 0.071 4.411 4.340 0.000 0.000 0.274 203 Q C -0.425 175.594 176.000 0.032 0.000 0.854 203 Q CA -0.286 55.529 55.803 0.021 0.000 1.123 203 Q CB 0.292 29.088 28.738 0.097 0.000 1.226 203 Q HN 0.125 nan 8.270 nan 0.000 0.454 204 N N 0.886 119.597 118.700 0.017 0.000 2.708 204 N HA -0.187 4.553 4.740 0.000 0.000 0.251 204 N C -1.010 174.557 175.510 0.095 0.000 1.123 204 N CA 0.528 53.689 53.050 0.185 0.000 0.739 204 N CB -1.029 37.594 38.487 0.228 0.000 1.113 204 N HN 0.417 nan 8.380 nan 0.000 0.561 205 I N -0.109 120.330 120.570 -0.219 0.000 2.312 205 I HA 0.184 4.354 4.170 0.000 0.000 0.290 205 I C 0.111 175.954 176.117 -0.456 0.000 1.008 205 I CA -0.474 60.735 61.300 -0.152 0.000 1.226 205 I CB 0.544 38.496 38.000 -0.080 0.000 1.371 205 I HN 0.147 nan 8.210 nan 0.000 0.468 206 W N 4.480 125.836 121.300 0.093 0.000 2.599 206 W HA 0.353 5.013 4.660 0.000 0.000 0.396 206 W C 0.036 176.673 176.519 0.195 0.000 0.944 206 W CA -0.225 57.202 57.345 0.137 0.000 2.042 206 W CB 0.340 29.878 29.460 0.131 0.000 1.184 206 W HN 0.341 nan 8.180 nan 0.000 0.604 207 Q N 0.724 120.686 119.800 0.270 0.000 2.416 207 Q HA 0.822 5.162 4.340 0.000 0.000 0.281 207 Q C -0.919 175.172 176.000 0.152 0.000 1.067 207 Q CA -0.750 55.217 55.803 0.273 0.000 0.809 207 Q CB 2.578 31.483 28.738 0.279 0.000 1.418 207 Q HN -0.005 nan 8.270 nan 0.000 0.411 208 A N 1.423 124.332 122.820 0.147 0.000 2.530 208 A HA 0.590 4.910 4.320 0.000 0.000 0.297 208 A C -1.860 175.764 177.584 0.067 0.000 1.059 208 A CA -0.774 51.288 52.037 0.042 0.000 0.782 208 A CB 0.459 19.428 19.000 -0.050 0.000 1.301 208 A HN 0.579 nan 8.150 nan 0.000 0.394 209 L N 0.656 121.872 121.223 -0.011 0.000 2.264 209 L HA 0.818 5.158 4.340 0.000 0.000 0.289 209 L C -0.580 176.332 176.870 0.070 0.000 1.044 209 L CA -0.587 54.262 54.840 0.016 0.000 0.807 209 L CB 0.454 42.443 42.059 -0.117 0.000 1.192 209 L HN 0.636 nan 8.230 nan 0.000 0.425 210 Y N 1.881 122.181 120.300 0.001 0.000 2.331 210 Y HA 0.570 5.121 4.550 0.000 0.000 0.334 210 Y C -0.049 175.835 175.900 -0.027 0.000 0.960 210 Y CA -0.714 57.362 58.100 -0.040 0.000 1.130 210 Y CB 1.702 40.140 38.460 -0.036 0.000 1.164 210 Y HN 0.847 nan 8.280 nan 0.000 0.458 211 T N 4.745 118.860 114.554 -0.732 0.000 2.749 211 T HA 0.724 5.074 4.350 0.000 0.000 0.295 211 T C 0.098 174.282 174.700 -0.861 0.000 0.936 211 T CA 0.561 62.218 62.100 -0.738 0.000 1.060 211 T CB -0.126 68.306 68.868 -0.727 0.000 0.904 211 T HN 1.099 nan 8.240 nan 0.000 0.500 212 G N 2.947 111.474 108.800 -0.456 0.000 2.677 212 G HA2 0.642 4.602 3.960 0.000 0.000 0.283 212 G HA3 0.642 4.602 3.960 0.000 0.000 0.283 212 G C 0.097 175.040 174.900 0.072 0.000 1.221 212 G CA -0.221 44.726 45.100 -0.255 0.000 0.851 212 G HN 0.945 nan 8.290 nan 0.000 0.504 213 G N -0.724 108.152 108.800 0.126 0.000 2.634 213 G HA2 0.431 4.391 3.960 0.000 0.000 0.255 213 G HA3 0.431 4.391 3.960 0.000 0.000 0.255 213 G C 1.110 176.171 174.900 0.268 0.000 1.205 213 G CA 0.914 46.117 45.100 0.172 0.000 0.884 213 G HN 1.393 nan 8.290 nan 0.000 0.549 214 S N -0.366 115.477 115.700 0.239 0.000 2.575 214 S HA 0.021 4.491 4.470 0.000 0.000 0.215 214 S C 1.869 176.596 174.600 0.212 0.000 0.966 214 S CA -0.120 58.249 58.200 0.282 0.000 0.911 214 S CB -0.033 63.268 63.200 0.168 0.000 0.780 214 S HN 0.346 nan 8.310 nan 0.000 0.514 215 I N 1.992 122.640 120.570 0.130 0.000 2.264 215 I HA -0.076 4.095 4.170 0.000 0.000 0.248 215 I C 0.932 177.080 176.117 0.051 0.000 1.111 215 I CA 0.610 61.953 61.300 0.071 0.000 1.382 215 I CB -0.761 37.262 38.000 0.037 0.000 1.060 215 I HN 0.287 nan 8.210 nan 0.000 0.418 216 L N 2.269 123.485 121.223 -0.011 0.000 2.492 216 L HA 0.076 4.416 4.340 0.000 0.000 0.280 216 L C -1.930 175.009 176.870 0.116 0.000 1.240 216 L CA -1.224 53.566 54.840 -0.083 0.000 0.831 216 L CB -1.421 40.327 42.059 -0.518 0.000 1.100 216 L HN 0.082 nan 8.230 nan 0.000 0.505 217 P HA 0.049 nan 4.420 nan 0.000 0.276 217 P C -0.199 177.240 177.300 0.230 0.000 1.235 217 P CA -0.003 63.182 63.100 0.141 0.000 0.772 217 P CB 0.399 32.148 31.700 0.082 0.000 0.871 218 T N 1.409 116.066 114.554 0.172 0.000 2.348 218 T HA -0.106 4.244 4.350 0.000 0.000 0.523 218 T C -2.085 172.681 174.700 0.109 0.000 0.831 218 T CA -0.737 61.433 62.100 0.116 0.000 2.766 218 T CB -1.911 66.992 68.868 0.057 0.000 1.696 218 T HN 0.488 nan 8.240 nan 0.000 0.448 219 P HA 0.362 nan 4.420 nan 0.000 0.277 219 P C 1.279 178.403 177.300 -0.292 0.000 1.240 219 P CA -0.988 61.789 63.100 -0.539 0.000 0.798 219 P CB 1.254 32.624 31.700 -0.549 0.000 0.979 220 L N 1.743 122.782 121.223 -0.308 0.000 1.933 220 L HA -0.073 4.268 4.340 0.000 0.000 0.220 220 L C 1.352 178.156 176.870 -0.111 0.000 1.078 220 L CA 2.447 57.209 54.840 -0.129 0.000 0.773 220 L CB -0.869 41.144 42.059 -0.077 0.000 0.890 220 L HN 0.653 nan 8.230 nan 0.000 0.434 221 T N -3.488 110.996 114.554 -0.117 0.000 2.696 221 T HA 0.470 4.820 4.350 0.000 0.000 0.291 221 T C -0.871 173.811 174.700 -0.031 0.000 1.095 221 T CA -0.454 61.596 62.100 -0.083 0.000 1.026 221 T CB 1.450 70.251 68.868 -0.110 0.000 1.390 221 T HN 0.158 nan 8.240 nan 0.000 0.513 222 T N 0.843 115.402 114.554 0.008 0.000 2.893 222 T HA 0.697 5.047 4.350 0.000 0.000 0.291 222 T C -0.807 173.973 174.700 0.133 0.000 1.028 222 T CA -0.386 61.770 62.100 0.093 0.000 0.995 222 T CB 0.789 69.700 68.868 0.073 0.000 1.051 222 T HN 0.829 nan 8.240 nan 0.000 0.470 223 C N 1.544 120.979 119.300 0.224 0.000 3.119 223 C HA 0.873 5.333 4.460 0.000 0.000 0.359 223 C C -0.103 175.055 174.990 0.280 0.000 1.486 223 C CA -0.869 58.270 59.018 0.201 0.000 1.556 223 C CB 1.930 29.786 27.740 0.193 0.000 2.063 223 C HN 0.926 nan 8.230 nan 0.000 0.454 224 R N -0.705 119.889 120.500 0.156 0.000 2.680 224 R HA 0.439 4.779 4.340 0.000 0.000 0.269 224 R C -1.951 174.372 176.300 0.038 0.000 1.026 224 R CA -0.502 55.639 56.100 0.067 0.000 0.889 224 R CB 1.048 31.335 30.300 -0.021 0.000 1.241 224 R HN 0.709 nan 8.270 nan 0.000 0.463 225 Y N 1.706 121.873 120.300 -0.223 0.000 2.620 225 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 225 Y C 0.229 175.904 175.900 -0.375 0.000 1.186 225 Y CA 0.465 58.405 58.100 -0.267 0.000 1.467 225 Y CB 0.683 38.992 38.460 -0.251 0.000 1.262 225 Y HN 0.189 nan 8.280 nan 0.000 0.550 226 Q N 4.021 123.675 119.800 -0.243 0.000 2.309 226 Q HA 0.293 4.633 4.340 0.000 0.000 0.270 226 Q C -0.867 175.079 176.000 -0.090 0.000 1.023 226 Q CA -0.527 55.223 55.803 -0.089 0.000 0.758 226 Q CB 1.716 30.515 28.738 0.103 0.000 1.247 226 Q HN 0.722 nan 8.270 nan 0.000 0.455 227 H N 1.357 120.553 119.070 0.210 0.000 2.567 227 H HA 0.556 5.112 4.556 0.000 0.000 0.345 227 H C -0.195 175.013 175.328 -0.200 0.000 1.169 227 H CA -0.660 55.409 56.048 0.034 0.000 1.227 227 H CB 2.030 31.846 29.762 0.090 0.000 1.607 227 H HN 0.202 nan 8.280 nan 0.000 0.534 228 R N 2.092 122.425 120.500 -0.277 0.000 2.797 228 R HA 0.267 4.607 4.340 0.000 0.000 0.274 228 R C -3.148 172.888 176.300 -0.439 0.000 1.652 228 R CA -2.118 53.623 56.100 -0.598 0.000 1.175 228 R CB 0.736 30.285 30.300 -1.251 0.000 1.283 228 R HN 0.428 nan 8.270 nan 0.000 0.513 229 P HA -0.013 nan 4.420 nan 0.000 0.263 229 P C 0.513 177.652 177.300 -0.269 0.000 1.175 229 P CA 0.118 62.962 63.100 -0.427 0.000 0.761 229 P CB 0.689 31.939 31.700 -0.749 0.000 0.794 230 I N 1.412 121.895 120.570 -0.144 0.000 4.197 230 I HA 0.096 4.266 4.170 0.000 0.000 0.307 230 I C 0.744 176.850 176.117 -0.017 0.000 1.236 230 I CA 1.072 62.319 61.300 -0.088 0.000 1.321 230 I CB -0.245 37.689 38.000 -0.110 0.000 1.309 230 I HN 0.339 nan 8.210 nan 0.000 0.450 231 N N 0.138 118.832 118.700 -0.011 0.000 2.642 231 N HA 0.002 4.742 4.740 0.000 0.000 0.308 231 N C 0.759 176.325 175.510 0.094 0.000 1.914 231 N CA -0.467 52.604 53.050 0.036 0.000 0.893 231 N CB 0.132 38.601 38.487 -0.030 0.000 1.322 231 N HN 0.188 nan 8.380 nan 0.000 0.490 232 W N 1.934 123.220 121.300 -0.023 0.000 2.274 232 W HA -0.306 4.354 4.660 0.000 0.000 0.314 232 W C 1.660 178.213 176.519 0.056 0.000 1.254 232 W CA 2.130 59.482 57.345 0.012 0.000 1.265 232 W CB -0.207 29.331 29.460 0.130 0.000 1.141 232 W HN 0.219 nan 8.180 nan 0.000 0.505 233 S N -0.193 115.766 115.700 0.432 0.000 2.392 233 S HA -0.317 4.153 4.470 0.000 0.000 0.232 233 S C 1.704 176.364 174.600 0.100 0.000 1.041 233 S CA 1.924 60.323 58.200 0.332 0.000 1.026 233 S CB -0.478 62.882 63.200 0.266 0.000 0.845 233 S HN 0.410 nan 8.310 nan 0.000 0.465 234 K N 0.871 121.281 120.400 0.017 0.000 2.128 234 K HA 0.194 4.514 4.320 0.000 0.000 0.202 234 K C 1.544 178.087 176.600 -0.095 0.000 1.050 234 K CA 0.407 56.673 56.287 -0.035 0.000 0.966 234 K CB -0.084 32.327 32.500 -0.148 0.000 0.759 234 K HN 0.264 nan 8.250 nan 0.000 0.454 235 L N 0.487 121.604 121.223 -0.176 0.000 2.633 235 L HA -0.119 4.221 4.340 0.000 0.000 0.235 235 L C 2.120 178.845 176.870 -0.242 0.000 1.163 235 L CA 0.752 55.498 54.840 -0.156 0.000 0.859 235 L CB -0.712 41.263 42.059 -0.139 0.000 0.973 235 L HN 0.401 nan 8.230 nan 0.000 0.451 236 H N 0.321 119.097 119.070 -0.489 0.000 2.337 236 H HA -0.094 4.462 4.556 0.000 0.000 0.311 236 H C 1.545 176.719 175.328 -0.257 0.000 1.054 236 H CA 0.808 56.522 56.048 -0.557 0.000 1.385 236 H CB 0.583 29.893 29.762 -0.754 0.000 1.437 236 H HN 0.265 nan 8.280 nan 0.000 0.553 237 D N 1.315 121.563 120.400 -0.253 0.000 2.108 237 D HA -0.180 4.460 4.640 0.000 0.000 0.190 237 D C 2.312 178.515 176.300 -0.162 0.000 0.995 237 D CA 1.930 55.778 54.000 -0.254 0.000 0.834 237 D CB -0.884 39.846 40.800 -0.116 0.000 0.967 237 D HN 0.424 nan 8.370 nan 0.000 0.446 238 V N -1.528 118.349 119.914 -0.061 0.000 2.708 238 V HA -0.156 3.964 4.120 0.000 0.000 0.264 238 V C 1.811 177.885 176.094 -0.033 0.000 1.124 238 V CA 2.091 64.373 62.300 -0.030 0.000 1.138 238 V CB -1.426 30.433 31.823 0.060 0.000 0.706 238 V HN 0.453 nan 8.190 nan 0.000 0.493 239 G N -1.720 107.032 108.800 -0.081 0.000 2.176 239 G HA2 -0.333 3.627 3.960 0.000 0.000 0.232 239 G HA3 -0.333 3.627 3.960 0.000 0.000 0.232 239 G C 0.231 175.010 174.900 -0.202 0.000 0.986 239 G CA 0.417 45.441 45.100 -0.127 0.000 0.643 239 G HN 0.678 nan 8.290 nan 0.000 0.522 240 F N 3.082 122.881 119.950 -0.253 0.000 1.994 240 F HA 0.298 4.825 4.527 0.000 0.000 0.293 240 F C 1.982 177.520 175.800 -0.437 0.000 1.276 240 F CA 1.557 59.367 58.000 -0.316 0.000 1.153 240 F CB -0.910 37.936 39.000 -0.257 0.000 0.968 240 F HN 0.455 nan 8.300 nan 0.000 0.496 241 S N 1.547 116.825 115.700 -0.702 0.000 2.519 241 S HA 0.105 4.575 4.470 0.000 0.000 0.320 241 S C -0.660 173.775 174.600 -0.275 0.000 1.179 241 S CA -0.535 57.320 58.200 -0.575 0.000 1.173 241 S CB -1.273 61.605 63.200 -0.536 0.000 1.224 241 S HN 0.401 nan 8.310 nan 0.000 0.542 242 H N 1.886 120.862 119.070 -0.156 0.000 2.730 242 H HA 0.361 4.917 4.556 0.000 0.000 0.376 242 H C 0.166 175.560 175.328 0.109 0.000 1.299 242 H CA -1.179 54.878 56.048 0.015 0.000 1.447 242 H CB 0.077 29.849 29.762 0.017 0.000 1.493 242 H HN 0.598 nan 8.280 nan 0.000 0.619 243 L N 2.708 124.107 121.223 0.292 0.000 2.302 243 L HA 0.357 4.698 4.340 0.000 0.000 0.285 243 L C -2.411 174.555 176.870 0.161 0.000 1.090 243 L CA -1.679 53.319 54.840 0.263 0.000 0.866 243 L CB -0.181 42.002 42.059 0.206 0.000 1.244 243 L HN 0.431 nan 8.230 nan 0.000 0.435 244 P HA 0.127 nan 4.420 nan 0.000 0.265 244 P C -2.406 174.904 177.300 0.018 0.000 1.187 244 P CA -0.503 62.622 63.100 0.042 0.000 0.766 244 P CB -0.095 31.615 31.700 0.017 0.000 0.820 245 P HA -0.042 nan 4.420 nan 0.000 0.271 245 P C -0.134 177.156 177.300 -0.017 0.000 1.238 245 P CA 0.245 63.347 63.100 0.002 0.000 0.794 245 P CB 0.082 31.782 31.700 -0.000 0.000 0.959 246 N N -1.050 117.638 118.700 -0.019 0.000 2.696 246 N HA -0.239 4.501 4.740 0.000 0.000 0.256 246 N C -0.931 174.547 175.510 -0.055 0.000 1.031 246 N CA 0.842 53.872 53.050 -0.033 0.000 0.730 246 N CB -1.598 36.868 38.487 -0.034 0.000 0.894 246 N HN 0.497 nan 8.380 nan 0.000 0.544 247 Q N -0.692 119.074 119.800 -0.057 0.000 2.633 247 Q HA 0.432 4.772 4.340 0.000 0.000 0.289 247 Q C -0.807 175.142 176.000 -0.086 0.000 0.940 247 Q CA -0.270 55.474 55.803 -0.098 0.000 0.785 247 Q CB 1.978 30.633 28.738 -0.138 0.000 1.467 247 Q HN 0.530 nan 8.270 nan 0.000 0.401 248 T N -2.480 112.000 114.554 -0.122 0.000 2.841 248 T HA 0.337 4.687 4.350 0.000 0.000 0.285 248 T C 0.859 175.474 174.700 -0.142 0.000 0.991 248 T CA -0.726 61.321 62.100 -0.089 0.000 0.966 248 T CB 2.003 70.831 68.868 -0.066 0.000 0.962 248 T HN 0.670 nan 8.240 nan 0.000 0.438 249 K N 2.041 122.402 120.400 -0.065 0.000 2.117 249 K HA -0.282 4.038 4.320 0.000 0.000 0.215 249 K C 2.076 178.602 176.600 -0.124 0.000 1.053 249 K CA 2.386 58.649 56.287 -0.041 0.000 0.935 249 K CB -0.675 31.927 32.500 0.170 0.000 0.719 249 K HN 0.626 nan 8.250 nan 0.000 0.460 250 S N -0.017 115.643 115.700 -0.067 0.000 2.382 250 S HA -0.131 4.339 4.470 0.000 0.000 0.228 250 S C 2.021 176.536 174.600 -0.142 0.000 1.027 250 S CA 1.917 60.074 58.200 -0.070 0.000 0.991 250 S CB -0.339 62.837 63.200 -0.039 0.000 0.823 250 S HN 0.650 nan 8.310 nan 0.000 0.469 251 S N 1.384 116.974 115.700 -0.183 0.000 2.355 251 S HA -0.072 4.398 4.470 0.000 0.000 0.222 251 S C 2.020 176.418 174.600 -0.336 0.000 1.031 251 S CA 1.207 59.276 58.200 -0.219 0.000 0.993 251 S CB -0.523 62.559 63.200 -0.197 0.000 0.859 251 S HN 0.376 nan 8.310 nan 0.000 0.453 252 M N 1.758 121.055 119.600 -0.505 0.000 2.084 252 M HA -0.023 4.457 4.480 0.000 0.000 0.259 252 M C 2.456 178.371 176.300 -0.642 0.000 1.072 252 M CA 1.250 56.073 55.300 -0.795 0.000 1.107 252 M CB -1.884 29.841 32.600 -1.458 0.000 1.299 252 M HN 0.271 nan 8.290 nan 0.000 0.413 253 V N 0.891 120.518 119.914 -0.478 0.000 2.428 253 V HA -0.307 3.813 4.120 0.000 0.000 0.255 253 V C 2.647 178.676 176.094 -0.108 0.000 1.080 253 V CA 2.018 64.242 62.300 -0.127 0.000 1.083 253 V CB -1.536 30.295 31.823 0.013 0.000 0.665 253 V HN 0.564 nan 8.190 nan 0.000 0.461 254 A N 0.224 122.941 122.820 -0.172 0.000 2.016 254 A HA -0.111 4.209 4.320 0.000 0.000 0.217 254 A C 2.468 179.948 177.584 -0.174 0.000 1.162 254 A CA 1.656 53.611 52.037 -0.137 0.000 0.662 254 A CB -0.446 18.475 19.000 -0.131 0.000 0.812 254 A HN 0.694 nan 8.150 nan 0.000 0.450 255 S N -1.093 114.431 115.700 -0.294 0.000 2.357 255 S HA -0.133 4.337 4.470 0.000 0.000 0.221 255 S C 1.740 176.151 174.600 -0.316 0.000 1.031 255 S CA 1.162 59.141 58.200 -0.368 0.000 0.982 255 S CB -0.905 61.943 63.200 -0.586 0.000 0.853 255 S HN 0.608 nan 8.310 nan 0.000 0.458 256 Y N 2.981 123.196 120.300 -0.142 0.000 2.578 256 Y HA 0.145 4.696 4.550 0.000 0.000 0.297 256 Y C 1.147 177.001 175.900 -0.076 0.000 1.176 256 Y CA 0.022 58.065 58.100 -0.095 0.000 1.315 256 Y CB -0.591 37.838 38.460 -0.051 0.000 1.031 256 Y HN 0.199 nan 8.280 nan 0.000 0.524 257 T N 1.970 116.548 114.554 0.040 0.000 2.855 257 T HA 0.194 4.544 4.350 0.000 0.000 0.322 257 T C -0.230 174.465 174.700 -0.008 0.000 1.088 257 T CA 0.285 62.393 62.100 0.013 0.000 1.104 257 T CB 0.783 69.641 68.868 -0.018 0.000 0.996 257 T HN 0.090 nan 8.240 nan 0.000 0.549 258 L N 1.518 122.728 121.223 -0.022 0.000 2.469 258 L HA 0.442 4.782 4.340 0.000 0.000 0.256 258 L C -2.118 174.727 176.870 -0.042 0.000 1.006 258 L CA -2.409 52.405 54.840 -0.042 0.000 0.832 258 L CB 2.302 44.322 42.059 -0.065 0.000 1.421 258 L HN 0.470 nan 8.230 nan 0.000 0.410 259 P HA 0.018 nan 4.420 nan 0.000 0.277 259 P C -0.485 176.792 177.300 -0.039 0.000 1.269 259 P CA 0.078 63.155 63.100 -0.037 0.000 0.840 259 P CB 0.353 32.031 31.700 -0.037 0.000 1.156 260 N N -1.634 117.047 118.700 -0.032 0.000 2.118 260 N HA 0.125 4.865 4.740 0.000 0.000 0.226 260 N C -0.588 174.904 175.510 -0.029 0.000 1.305 260 N CA 0.228 53.258 53.050 -0.033 0.000 0.890 260 N CB 0.256 38.728 38.487 -0.025 0.000 1.118 260 N HN 0.298 nan 8.380 nan 0.000 0.511 261 N N 0.651 119.340 118.700 -0.019 0.000 2.331 261 N HA 0.356 5.096 4.740 0.000 0.000 0.280 261 N C -2.911 172.604 175.510 0.007 0.000 1.155 261 N CA -1.018 52.029 53.050 -0.004 0.000 0.822 261 N CB 2.610 41.099 38.487 0.003 0.000 1.619 261 N HN -0.225 nan 8.380 nan 0.000 0.476 262 P HA 0.166 nan 4.420 nan 0.000 0.264 262 P C 0.577 177.905 177.300 0.047 0.000 1.229 262 P CA 0.095 63.229 63.100 0.056 0.000 0.780 262 P CB 0.907 32.678 31.700 0.118 0.000 0.808 263 K N 2.674 123.091 120.400 0.029 0.000 1.965 263 K HA -0.058 4.262 4.320 0.000 0.000 0.214 263 K C 0.723 177.347 176.600 0.039 0.000 1.046 263 K CA 0.627 56.929 56.287 0.024 0.000 0.944 263 K CB -0.490 32.015 32.500 0.009 0.000 0.726 263 K HN 0.338 nan 8.250 nan 0.000 0.441 264 L N 2.604 123.856 121.223 0.048 0.000 2.781 264 L HA -0.180 4.160 4.340 0.000 0.000 0.308 264 L C 0.106 177.016 176.870 0.067 0.000 1.240 264 L CA 0.462 55.339 54.840 0.062 0.000 0.873 264 L CB 0.025 42.137 42.059 0.088 0.000 1.144 264 L HN 0.183 nan 8.230 nan 0.000 0.505 265 K N 3.341 123.775 120.400 0.057 0.000 2.264 265 K HA 0.416 4.736 4.320 0.000 0.000 0.277 265 K C 0.523 177.157 176.600 0.058 0.000 1.067 265 K CA 0.269 56.587 56.287 0.051 0.000 0.900 265 K CB 1.234 33.758 32.500 0.038 0.000 1.124 265 K HN 0.846 nan 8.250 nan 0.000 0.469 266 G N 2.338 111.174 108.800 0.060 0.000 2.462 266 G HA2 -0.139 3.822 3.960 0.000 0.000 0.124 266 G HA3 -0.139 3.822 3.960 0.000 0.000 0.124 266 G C -1.073 173.871 174.900 0.073 0.000 1.062 266 G CA -0.773 44.361 45.100 0.058 0.000 0.764 266 G HN 0.395 nan 8.290 nan 0.000 0.485 267 L N 1.660 122.930 121.223 0.079 0.000 2.417 267 L HA 0.805 5.145 4.340 0.000 0.000 0.259 267 L C 0.299 177.194 176.870 0.042 0.000 1.023 267 L CA -1.108 53.797 54.840 0.107 0.000 0.901 267 L CB 0.434 42.613 42.059 0.201 0.000 1.227 267 L HN 0.546 nan 8.230 nan 0.000 0.454 268 R N 3.286 123.756 120.500 -0.051 0.000 2.854 268 R HA 0.865 5.205 4.340 0.000 0.000 0.271 268 R C -2.748 173.362 176.300 -0.317 0.000 0.996 268 R CA -2.048 53.973 56.100 -0.132 0.000 0.961 268 R CB 0.584 30.841 30.300 -0.072 0.000 1.182 268 R HN 0.201 nan 8.270 nan 0.000 0.479 269 P HA -0.053 nan 4.420 nan 0.000 0.268 269 P C -0.644 176.506 177.300 -0.249 0.000 1.205 269 P CA 0.009 62.849 63.100 -0.433 0.000 0.771 269 P CB 0.569 32.125 31.700 -0.241 0.000 0.858 270 M N 3.493 122.960 119.600 -0.222 0.000 2.233 270 M HA 0.326 4.806 4.480 0.000 0.000 0.350 270 M C -0.219 176.043 176.300 -0.063 0.000 1.176 270 M CA 0.778 56.016 55.300 -0.102 0.000 1.150 270 M CB 0.346 32.913 32.600 -0.055 0.000 1.530 270 M HN 0.515 nan 8.290 nan 0.000 0.459 271 T N 0.856 115.391 114.554 -0.031 0.000 2.731 271 T HA 0.543 4.893 4.350 0.000 0.000 0.300 271 T C 0.860 175.566 174.700 0.011 0.000 1.283 271 T CA -0.496 61.598 62.100 -0.011 0.000 1.005 271 T CB 0.607 69.466 68.868 -0.015 0.000 1.420 271 T HN 0.779 nan 8.240 nan 0.000 0.503 272 G N 1.930 110.742 108.800 0.020 0.000 2.900 272 G HA2 -0.447 3.513 3.960 0.000 0.000 0.250 272 G HA3 -0.447 3.513 3.960 0.000 0.000 0.250 272 G C 1.246 176.165 174.900 0.031 0.000 1.141 272 G CA 2.593 47.712 45.100 0.032 0.000 0.756 272 G HN 1.278 nan 8.290 nan 0.000 0.767 273 K N 1.029 121.441 120.400 0.020 0.000 1.981 273 K HA -0.204 4.116 4.320 0.000 0.000 0.228 273 K C 1.220 177.831 176.600 0.017 0.000 1.050 273 K CA 1.900 58.197 56.287 0.017 0.000 1.001 273 K CB -1.131 31.375 32.500 0.010 0.000 0.738 273 K HN 0.482 nan 8.250 nan 0.000 0.447 274 D N 1.382 121.788 120.400 0.010 0.000 2.738 274 D HA -0.009 4.631 4.640 0.000 0.000 0.226 274 D C 0.626 176.938 176.300 0.021 0.000 1.070 274 D CA 0.090 54.093 54.000 0.006 0.000 1.153 274 D CB 0.543 41.340 40.800 -0.004 0.000 1.141 274 D HN 0.209 nan 8.370 nan 0.000 0.459 275 V N 0.216 120.154 119.914 0.041 0.000 3.658 275 V HA -0.101 4.019 4.120 0.000 0.000 0.197 275 V C 2.329 178.467 176.094 0.074 0.000 1.295 275 V CA 0.489 62.853 62.300 0.107 0.000 1.298 275 V CB -0.041 31.858 31.823 0.127 0.000 1.347 275 V HN 0.392 nan 8.190 nan 0.000 0.548 276 S N 0.358 116.082 115.700 0.041 0.000 2.359 276 S HA -0.256 4.214 4.470 0.000 0.000 0.222 276 S C 2.048 176.607 174.600 -0.068 0.000 1.038 276 S CA 2.950 61.146 58.200 -0.007 0.000 1.051 276 S CB -0.438 62.764 63.200 0.005 0.000 0.944 276 S HN 0.672 nan 8.310 nan 0.000 0.433 277 T N 2.224 116.749 114.554 -0.049 0.000 2.607 277 T HA -0.141 4.209 4.350 0.000 0.000 0.267 277 T C 1.864 176.505 174.700 -0.098 0.000 1.049 277 T CA 1.829 63.895 62.100 -0.056 0.000 1.162 277 T CB -0.939 67.913 68.868 -0.027 0.000 0.863 277 T HN 0.303 nan 8.240 nan 0.000 0.424 278 V N 1.554 121.392 119.914 -0.125 0.000 2.280 278 V HA -0.247 3.873 4.120 0.000 0.000 0.258 278 V C 2.428 178.323 176.094 -0.333 0.000 1.081 278 V CA 1.891 64.056 62.300 -0.224 0.000 1.070 278 V CB -0.963 30.686 31.823 -0.289 0.000 0.666 278 V HN 0.287 nan 8.190 nan 0.000 0.450 279 L N 0.036 120.970 121.223 -0.481 0.000 1.970 279 L HA -0.155 4.185 4.340 0.000 0.000 0.212 279 L C 2.647 179.491 176.870 -0.044 0.000 1.071 279 L CA 2.382 56.912 54.840 -0.518 0.000 0.751 279 L CB -0.992 40.741 42.059 -0.544 0.000 0.889 279 L HN 0.317 nan 8.230 nan 0.000 0.432 280 S N -0.625 115.046 115.700 -0.048 0.000 2.378 280 S HA -0.252 4.218 4.470 0.000 0.000 0.229 280 S C 1.738 176.376 174.600 0.065 0.000 1.052 280 S CA 1.810 60.002 58.200 -0.013 0.000 1.084 280 S CB -0.730 62.432 63.200 -0.064 0.000 0.950 280 S HN 0.440 nan 8.310 nan 0.000 0.440 281 L N 2.139 123.378 121.223 0.027 0.000 1.934 281 L HA -0.132 4.209 4.340 0.000 0.000 0.227 281 L C 2.160 179.102 176.870 0.120 0.000 1.084 281 L CA 2.171 57.058 54.840 0.079 0.000 0.790 281 L CB -1.412 40.687 42.059 0.067 0.000 0.896 281 L HN 0.374 nan 8.230 nan 0.000 0.437 282 L N -1.112 120.162 121.223 0.085 0.000 2.054 282 L HA -0.340 4.000 4.340 0.000 0.000 0.220 282 L C 2.339 179.245 176.870 0.060 0.000 1.081 282 L CA 2.314 57.220 54.840 0.110 0.000 0.780 282 L CB -1.119 40.908 42.059 -0.054 0.000 0.893 282 L HN 0.490 nan 8.230 nan 0.000 0.438 283 Y N 0.654 120.915 120.300 -0.065 0.000 2.002 283 Y HA -0.416 4.135 4.550 0.000 0.000 0.268 283 Y C 2.558 178.456 175.900 -0.003 0.000 1.177 283 Y CA 2.898 60.970 58.100 -0.047 0.000 1.111 283 Y CB -0.512 37.913 38.460 -0.057 0.000 0.952 283 Y HN 0.389 nan 8.280 nan 0.000 0.491 284 K N -1.375 119.154 120.400 0.215 0.000 2.032 284 K HA -0.289 4.032 4.320 0.000 0.000 0.209 284 K C 1.983 178.634 176.600 0.085 0.000 1.048 284 K CA 1.894 58.270 56.287 0.148 0.000 0.927 284 K CB -1.188 31.406 32.500 0.157 0.000 0.712 284 K HN 0.311 nan 8.250 nan 0.000 0.441 285 Y N 2.813 123.027 120.300 -0.144 0.000 2.081 285 Y HA -0.260 4.291 4.550 0.000 0.000 0.280 285 Y C 2.021 177.836 175.900 -0.141 0.000 1.163 285 Y CA 1.669 59.538 58.100 -0.385 0.000 1.135 285 Y CB -0.681 37.571 38.460 -0.347 0.000 0.970 285 Y HN 0.176 nan 8.280 nan 0.000 0.498 286 Q N -0.242 119.477 119.800 -0.135 0.000 2.308 286 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 286 Q C 1.893 177.942 176.000 0.083 0.000 0.985 286 Q CA 1.599 57.380 55.803 -0.036 0.000 0.881 286 Q CB -0.257 28.413 28.738 -0.115 0.000 0.917 286 Q HN 0.519 nan 8.270 nan 0.000 0.443 287 E N 0.705 120.903 120.200 -0.004 0.000 2.233 287 E HA -0.219 4.131 4.350 0.000 0.000 0.199 287 E C 1.752 178.312 176.600 -0.068 0.000 1.004 287 E CA 1.202 57.603 56.400 0.001 0.000 0.819 287 E CB -0.042 29.670 29.700 0.020 0.000 0.738 287 E HN 0.335 nan 8.360 nan 0.000 0.478 288 R N 0.166 120.531 120.500 -0.226 0.000 2.316 288 R HA -0.034 4.307 4.340 0.000 0.000 0.202 288 R C -0.212 175.771 176.300 -0.528 0.000 1.029 288 R CA 0.389 56.252 56.100 -0.395 0.000 1.018 288 R CB -0.375 29.596 30.300 -0.549 0.000 0.888 288 R HN 0.074 nan 8.270 nan 0.000 0.471 289 F N 1.289 121.165 119.950 -0.122 0.000 2.432 289 F HA 0.246 4.773 4.527 0.000 0.000 0.329 289 F C 1.105 176.879 175.800 -0.044 0.000 1.076 289 F CA -1.009 56.937 58.000 -0.091 0.000 1.018 289 F CB 1.135 40.065 39.000 -0.117 0.000 1.201 289 F HN -0.246 nan 8.300 nan 0.000 0.489 290 D N 0.770 121.272 120.400 0.170 0.000 2.087 290 D HA -0.055 4.586 4.640 0.000 0.000 0.201 290 D C 0.413 176.798 176.300 0.142 0.000 0.980 290 D CA 1.394 55.465 54.000 0.119 0.000 0.849 290 D CB -0.024 40.838 40.800 0.103 0.000 1.001 290 D HN 0.351 nan 8.370 nan 0.000 0.452 291 I N 1.810 122.464 120.570 0.141 0.000 2.328 291 I HA 0.256 4.426 4.170 0.000 0.000 0.287 291 I C -0.483 175.712 176.117 0.129 0.000 1.012 291 I CA -0.593 60.807 61.300 0.168 0.000 1.195 291 I CB 0.539 38.613 38.000 0.123 0.000 1.350 291 I HN -0.156 nan 8.210 nan 0.000 0.464 292 V N 3.919 123.926 119.914 0.154 0.000 3.204 292 V HA 0.605 4.725 4.120 0.000 0.000 0.316 292 V C -0.867 175.301 176.094 0.123 0.000 1.160 292 V CA -0.698 61.643 62.300 0.067 0.000 1.044 292 V CB 1.709 33.524 31.823 -0.014 0.000 1.136 292 V HN 0.822 nan 8.190 nan 0.000 0.455 293 Q N 0.790 120.617 119.800 0.045 0.000 2.325 293 Q HA 0.635 4.975 4.340 0.000 0.000 0.270 293 Q C -1.961 174.026 176.000 -0.021 0.000 1.020 293 Q CA -0.746 55.085 55.803 0.048 0.000 0.785 293 Q CB 1.811 30.602 28.738 0.089 0.000 1.259 293 Q HN 0.768 nan 8.270 nan 0.000 0.452 294 L N 3.266 124.442 121.223 -0.079 0.000 2.343 294 L HA 0.547 4.887 4.340 0.000 0.000 0.275 294 L C -0.797 176.080 176.870 0.012 0.000 1.056 294 L CA -0.104 54.696 54.840 -0.066 0.000 0.804 294 L CB 0.559 42.654 42.059 0.061 0.000 1.203 294 L HN 0.492 nan 8.230 nan 0.000 0.440 295 F N -0.664 119.284 119.950 -0.004 0.000 2.520 295 F HA 0.556 5.084 4.527 0.000 0.000 0.322 295 F C 0.592 176.520 175.800 0.213 0.000 1.103 295 F CA -1.048 57.051 58.000 0.165 0.000 0.926 295 F CB 1.917 41.064 39.000 0.246 0.000 1.154 295 F HN 0.503 nan 8.300 nan 0.000 0.453 296 T N -1.448 113.301 114.554 0.327 0.000 2.910 296 T HA 0.172 4.522 4.350 0.000 0.000 0.293 296 T C 1.094 175.961 174.700 0.278 0.000 1.015 296 T CA -0.474 61.766 62.100 0.232 0.000 1.094 296 T CB 1.167 70.125 68.868 0.150 0.000 0.968 296 T HN 0.830 nan 8.240 nan 0.000 0.521 297 E N 1.246 121.566 120.200 0.200 0.000 2.208 297 E HA -0.279 4.072 4.350 0.000 0.000 0.202 297 E C 1.710 178.456 176.600 0.243 0.000 1.014 297 E CA 1.978 58.501 56.400 0.205 0.000 0.819 297 E CB 0.037 29.811 29.700 0.122 0.000 0.735 297 E HN 0.880 nan 8.360 nan 0.000 0.469 298 E N -0.052 120.261 120.200 0.189 0.000 2.028 298 E HA -0.167 4.183 4.350 0.000 0.000 0.190 298 E C 2.125 178.837 176.600 0.186 0.000 0.984 298 E CA 1.027 57.518 56.400 0.151 0.000 0.800 298 E CB -0.033 29.715 29.700 0.080 0.000 0.758 298 E HN 0.319 nan 8.360 nan 0.000 0.448 299 E N 0.498 120.829 120.200 0.217 0.000 2.021 299 E HA -0.233 4.117 4.350 0.000 0.000 0.200 299 E C 1.925 178.843 176.600 0.530 0.000 1.015 299 E CA 1.175 57.727 56.400 0.254 0.000 0.824 299 E CB -0.358 29.522 29.700 0.299 0.000 0.762 299 E HN 0.104 nan 8.360 nan 0.000 0.454 300 F N 2.076 122.391 119.950 0.608 0.000 2.034 300 F HA -0.363 4.164 4.527 0.000 0.000 0.298 300 F C 2.534 178.530 175.800 0.327 0.000 1.193 300 F CA 2.426 60.724 58.000 0.496 0.000 1.208 300 F CB -0.563 38.563 39.000 0.210 0.000 0.945 300 F HN -0.136 nan 8.300 nan 0.000 0.521 301 K N -0.882 119.700 120.400 0.303 0.000 2.108 301 K HA -0.448 3.872 4.320 0.000 0.000 0.219 301 K C 2.144 178.803 176.600 0.099 0.000 1.054 301 K CA 2.376 58.748 56.287 0.141 0.000 0.945 301 K CB -0.851 31.768 32.500 0.198 0.000 0.728 301 K HN 0.673 nan 8.250 nan 0.000 0.462 302 H N -1.123 117.981 119.070 0.058 0.000 2.253 302 H HA -0.167 4.389 4.556 0.000 0.000 0.296 302 H C 1.817 177.255 175.328 0.182 0.000 1.067 302 H CA 2.687 58.733 56.048 -0.003 0.000 1.245 302 H CB -0.806 28.785 29.762 -0.285 0.000 1.364 302 H HN 0.440 nan 8.280 nan 0.000 0.494 303 W N -0.377 120.994 121.300 0.118 0.000 2.321 303 W HA -0.247 4.413 4.660 0.000 0.000 0.285 303 W C 2.033 178.682 176.519 0.217 0.000 1.213 303 W CA 0.424 57.871 57.345 0.170 0.000 1.205 303 W CB 0.070 29.681 29.460 0.251 0.000 1.134 303 W HN 0.352 nan 8.180 nan 0.000 0.549 304 M N -1.708 117.967 119.600 0.125 0.000 2.718 304 M HA 0.106 4.587 4.480 0.000 0.000 0.259 304 M C 1.431 177.747 176.300 0.028 0.000 1.240 304 M CA 1.212 56.480 55.300 -0.053 0.000 1.210 304 M CB -0.986 31.314 32.600 -0.499 0.000 1.281 304 M HN -0.044 nan 8.290 nan 0.000 0.515 305 L N 0.016 121.247 121.223 0.013 0.000 2.791 305 L HA 0.391 4.731 4.340 0.000 0.000 0.239 305 L C 1.153 178.048 176.870 0.041 0.000 1.203 305 L CA -0.163 54.688 54.840 0.017 0.000 1.002 305 L CB -0.764 41.306 42.059 0.019 0.000 1.295 305 L HN 0.462 nan 8.230 nan 0.000 0.504 306 G N 0.457 109.297 108.800 0.068 0.000 2.564 306 G HA2 -0.400 3.560 3.960 0.000 0.000 0.273 306 G HA3 -0.400 3.560 3.960 0.000 0.000 0.273 306 G C 0.421 175.396 174.900 0.125 0.000 1.242 306 G CA 0.830 45.990 45.100 0.099 0.000 0.951 306 G HN 0.449 nan 8.290 nan 0.000 0.564 307 H N 0.642 119.762 119.070 0.084 0.000 2.279 307 H HA 0.167 4.723 4.556 0.000 0.000 0.327 307 H C 0.902 176.277 175.328 0.078 0.000 1.122 307 H CA 0.327 56.448 56.048 0.122 0.000 1.618 307 H CB 0.033 29.863 29.762 0.112 0.000 1.495 307 H HN 0.498 nan 8.280 nan 0.000 0.592 308 D N 1.090 121.511 120.400 0.036 0.000 2.426 308 D HA -0.103 4.537 4.640 0.000 0.000 0.261 308 D C 0.901 177.223 176.300 0.037 0.000 1.245 308 D CA 0.351 54.324 54.000 -0.045 0.000 0.917 308 D CB 0.516 41.251 40.800 -0.107 0.000 1.123 308 D HN 0.635 nan 8.370 nan 0.000 0.508 309 E N 2.465 122.701 120.200 0.059 0.000 2.333 309 E HA -0.215 4.136 4.350 0.000 0.000 0.198 309 E C 0.113 176.729 176.600 0.027 0.000 1.007 309 E CA 0.893 57.326 56.400 0.055 0.000 0.845 309 E CB -0.031 29.707 29.700 0.062 0.000 0.766 309 E HN 0.206 nan 8.360 nan 0.000 0.507 310 N N 0.115 118.823 118.700 0.014 0.000 2.433 310 N HA 0.177 4.917 4.740 0.000 0.000 0.270 310 N C -1.484 174.026 175.510 -0.001 0.000 1.354 310 N CA -0.075 52.979 53.050 0.006 0.000 0.889 310 N CB 1.623 40.113 38.487 0.005 0.000 1.285 310 N HN 0.038 nan 8.380 nan 0.000 0.503 311 S N -0.796 114.904 115.700 -0.001 0.000 2.632 311 S HA 0.410 4.880 4.470 0.000 0.000 0.289 311 S C -0.487 174.113 174.600 0.001 0.000 1.115 311 S CA -0.587 57.612 58.200 -0.003 0.000 0.889 311 S CB 1.235 64.427 63.200 -0.014 0.000 1.116 311 S HN 0.016 nan 8.310 nan 0.000 0.486 312 D N 1.054 121.456 120.400 0.003 0.000 2.126 312 D HA 0.244 4.884 4.640 0.000 0.000 0.240 312 D C -0.258 176.033 176.300 -0.015 0.000 1.316 312 D CA 0.779 54.778 54.000 -0.001 0.000 0.945 312 D CB 0.231 41.035 40.800 0.007 0.000 1.301 312 D HN 0.422 nan 8.370 nan 0.000 0.537 313 S N -0.881 114.795 115.700 -0.040 0.000 2.653 313 S HA 0.028 4.498 4.470 0.000 0.000 0.155 313 S C 0.435 174.959 174.600 -0.127 0.000 0.868 313 S CA -0.602 57.548 58.200 -0.083 0.000 0.958 313 S CB -0.569 62.571 63.200 -0.100 0.000 1.694 313 S HN 0.398 nan 8.310 nan 0.000 0.550 314 N N 0.504 119.152 118.700 -0.086 0.000 2.659 314 N HA -0.108 4.632 4.740 0.000 0.000 0.194 314 N C 1.165 176.601 175.510 -0.122 0.000 1.140 314 N CA 1.013 54.004 53.050 -0.098 0.000 0.936 314 N CB -0.068 38.399 38.487 -0.034 0.000 0.970 314 N HN 0.329 nan 8.380 nan 0.000 0.449 315 V N -0.232 119.581 119.914 -0.168 0.000 3.212 315 V HA 0.112 4.232 4.120 0.000 0.000 0.244 315 V C 0.606 176.521 176.094 -0.298 0.000 1.151 315 V CA 0.204 62.386 62.300 -0.196 0.000 1.119 315 V CB 0.951 32.648 31.823 -0.209 0.000 0.838 315 V HN 0.124 nan 8.190 nan 0.000 0.470 316 V N 2.259 121.941 119.914 -0.387 0.000 2.483 316 V HA 0.536 4.657 4.120 0.000 0.000 0.297 316 V C -1.176 174.837 176.094 -0.134 0.000 1.027 316 V CA -0.612 61.548 62.300 -0.235 0.000 0.855 316 V CB 1.738 33.378 31.823 -0.305 0.000 0.995 316 V HN 0.195 nan 8.190 nan 0.000 0.424 317 K N 4.629 124.951 120.400 -0.129 0.000 2.263 317 K HA 0.533 4.853 4.320 0.000 0.000 0.272 317 K C -0.356 176.201 176.600 -0.071 0.000 1.033 317 K CA -0.115 56.088 56.287 -0.139 0.000 0.884 317 K CB 1.617 33.987 32.500 -0.217 0.000 1.107 317 K HN 0.619 nan 8.250 nan 0.000 0.460 318 S N 2.612 118.347 115.700 0.058 0.000 2.489 318 S HA 0.571 5.041 4.470 0.000 0.000 0.291 318 S C -0.951 173.695 174.600 0.077 0.000 1.151 318 S CA -0.519 57.740 58.200 0.098 0.000 1.082 318 S CB 0.403 63.636 63.200 0.054 0.000 1.019 318 S HN 0.325 nan 8.310 nan 0.000 0.492 319 Y N 0.767 120.897 120.300 -0.282 0.000 2.492 319 Y HA 0.604 5.154 4.550 0.000 0.000 0.346 319 Y C 0.053 175.779 175.900 -0.290 0.000 0.997 319 Y CA -1.011 56.805 58.100 -0.474 0.000 1.025 319 Y CB 1.619 39.367 38.460 -1.186 0.000 1.263 319 Y HN 0.499 nan 8.280 nan 0.000 0.454 320 V N -0.221 119.657 119.914 -0.060 0.000 3.141 320 V HA 0.946 5.066 4.120 0.000 0.000 0.312 320 V C -1.655 174.480 176.094 0.068 0.000 1.157 320 V CA -1.077 61.266 62.300 0.073 0.000 1.041 320 V CB 2.107 33.967 31.823 0.061 0.000 1.071 320 V HN 0.410 nan 8.190 nan 0.000 0.441 321 V N 2.685 122.669 119.914 0.115 0.000 2.462 321 V HA 0.499 4.619 4.120 0.000 0.000 0.288 321 V C -0.341 175.806 176.094 0.090 0.000 1.020 321 V CA -0.262 62.105 62.300 0.110 0.000 0.857 321 V CB 1.013 32.924 31.823 0.147 0.000 1.013 321 V HN 1.132 nan 8.190 nan 0.000 0.431 322 E N 2.389 122.628 120.200 0.064 0.000 2.179 322 E HA 0.584 4.934 4.350 0.000 0.000 0.275 322 E C -0.910 175.719 176.600 0.048 0.000 0.945 322 E CA -0.816 55.614 56.400 0.052 0.000 0.792 322 E CB 1.970 31.691 29.700 0.036 0.000 1.125 322 E HN 0.678 nan 8.360 nan 0.000 0.397 323 D N 2.089 122.516 120.400 0.045 0.000 2.398 323 D HA -0.025 4.615 4.640 0.000 0.000 0.247 323 D C 0.165 176.483 176.300 0.030 0.000 1.227 323 D CA -0.530 53.493 54.000 0.039 0.000 0.980 323 D CB 0.490 41.312 40.800 0.037 0.000 1.106 323 D HN 0.523 nan 8.370 nan 0.000 0.493 324 E N -1.168 119.048 120.200 0.027 0.000 2.526 324 E HA -0.072 4.278 4.350 0.000 0.000 0.205 324 E C -0.070 176.542 176.600 0.019 0.000 1.104 324 E CA 0.566 56.979 56.400 0.022 0.000 0.899 324 E CB -0.386 29.326 29.700 0.020 0.000 0.838 324 E HN 0.295 nan 8.360 nan 0.000 0.564 325 N N -0.020 118.692 118.700 0.020 0.000 2.588 325 N HA 0.105 4.845 4.740 0.000 0.000 0.298 325 N C -0.426 175.095 175.510 0.019 0.000 1.718 325 N CA 0.275 53.336 53.050 0.018 0.000 0.888 325 N CB 1.353 39.849 38.487 0.017 0.000 1.389 325 N HN 0.153 nan 8.380 nan 0.000 0.491 326 G N 1.731 110.542 108.800 0.019 0.000 2.334 326 G HA2 -0.250 3.711 3.960 0.000 0.000 0.279 326 G HA3 -0.250 3.711 3.960 0.000 0.000 0.279 326 G C -0.155 174.758 174.900 0.022 0.000 0.918 326 G CA 0.307 45.419 45.100 0.019 0.000 1.314 326 G HN 0.468 nan 8.290 nan 0.000 0.463 327 I N 1.357 121.944 120.570 0.028 0.000 2.540 327 I HA 0.222 4.392 4.170 0.000 0.000 0.280 327 I C 0.574 176.718 176.117 0.046 0.000 1.083 327 I CA -0.933 60.387 61.300 0.034 0.000 1.080 327 I CB 1.365 39.385 38.000 0.033 0.000 1.205 327 I HN 0.092 nan 8.210 nan 0.000 0.459 328 I N 5.719 126.317 120.570 0.046 0.000 2.577 328 I HA -0.054 4.116 4.170 0.000 0.000 0.299 328 I C 1.564 177.733 176.117 0.087 0.000 1.157 328 I CA 0.428 61.765 61.300 0.062 0.000 1.418 328 I CB 0.146 38.172 38.000 0.043 0.000 1.467 328 I HN 0.686 nan 8.210 nan 0.000 0.624 329 T N 0.063 114.678 114.554 0.102 0.000 3.040 329 T HA 0.137 4.487 4.350 0.000 0.000 0.252 329 T C 0.280 175.077 174.700 0.162 0.000 1.064 329 T CA -0.028 62.144 62.100 0.120 0.000 1.110 329 T CB 0.025 68.951 68.868 0.098 0.000 0.921 329 T HN 0.486 nan 8.240 nan 0.000 0.480 330 D N -0.063 120.446 120.400 0.182 0.000 2.493 330 D HA 0.638 5.278 4.640 0.000 0.000 0.239 330 D C -1.315 175.178 176.300 0.323 0.000 1.049 330 D CA -0.767 53.375 54.000 0.238 0.000 1.008 330 D CB 1.302 42.230 40.800 0.212 0.000 1.398 330 D HN 0.378 nan 8.370 nan 0.000 0.513 331 Y N 0.123 120.548 120.300 0.207 0.000 2.452 331 Y HA 0.466 5.016 4.550 0.000 0.000 0.323 331 Y C -2.530 173.577 175.900 0.345 0.000 1.244 331 Y CA -1.498 56.704 58.100 0.170 0.000 1.158 331 Y CB 0.522 39.070 38.460 0.147 0.000 1.332 331 Y HN 0.509 nan 8.280 nan 0.000 0.456 332 F N 2.223 122.040 119.950 -0.222 0.000 2.626 332 F HA 0.955 5.482 4.527 0.000 0.000 0.311 332 F C -1.286 174.446 175.800 -0.114 0.000 1.088 332 F CA -0.532 57.299 58.000 -0.281 0.000 0.949 332 F CB 1.725 40.711 39.000 -0.024 0.000 1.322 332 F HN 0.805 nan 8.300 nan 0.000 0.461 333 S N 0.814 116.701 115.700 0.312 0.000 2.607 333 S HA 0.904 5.374 4.470 0.000 0.000 0.273 333 S C -1.795 173.090 174.600 0.474 0.000 1.148 333 S CA -0.660 57.707 58.200 0.278 0.000 0.833 333 S CB 2.323 65.692 63.200 0.282 0.000 1.130 333 S HN 1.720 nan 8.310 nan 0.000 0.470 334 Y N -2.019 118.558 120.300 0.462 0.000 2.677 334 Y HA 0.759 5.309 4.550 0.000 0.000 0.334 334 Y C -1.720 174.300 175.900 0.200 0.000 1.196 334 Y CA -1.974 56.286 58.100 0.268 0.000 1.059 334 Y CB 0.014 38.580 38.460 0.176 0.000 1.315 334 Y HN 0.983 nan 8.280 nan 0.000 0.455 335 Y N 0.303 120.824 120.300 0.369 0.000 2.485 335 Y HA 0.869 5.419 4.550 0.000 0.000 0.345 335 Y C -1.767 174.230 175.900 0.162 0.000 0.998 335 Y CA -2.194 55.998 58.100 0.155 0.000 1.059 335 Y CB 1.413 39.872 38.460 -0.002 0.000 1.234 335 Y HN 0.534 nan 8.280 nan 0.000 0.461 336 L N 4.414 125.770 121.223 0.221 0.000 2.282 336 L HA 0.535 4.875 4.340 0.000 0.000 0.288 336 L C -0.909 176.034 176.870 0.123 0.000 1.033 336 L CA -0.501 54.407 54.840 0.112 0.000 0.807 336 L CB 1.450 43.517 42.059 0.013 0.000 1.209 336 L HN 0.690 nan 8.230 nan 0.000 0.423 337 L N 6.591 127.919 121.223 0.174 0.000 2.485 337 L HA 0.609 4.949 4.340 0.000 0.000 0.260 337 L C -2.441 174.528 176.870 0.166 0.000 0.998 337 L CA -1.429 53.452 54.840 0.068 0.000 0.883 337 L CB 1.455 43.573 42.059 0.097 0.000 1.196 337 L HN 0.303 nan 8.230 nan 0.000 0.443 338 P HA 0.177 nan 4.420 nan 0.000 0.272 338 P C -1.153 176.329 177.300 0.304 0.000 1.223 338 P CA -0.034 63.116 63.100 0.083 0.000 0.784 338 P CB 0.597 32.297 31.700 0.000 0.000 0.923 339 F N 0.645 120.480 119.950 -0.192 0.000 2.366 339 F HA 0.174 4.702 4.527 0.000 0.000 0.366 339 F C 1.006 176.748 175.800 -0.098 0.000 1.096 339 F CA -1.126 56.749 58.000 -0.209 0.000 1.060 339 F CB 0.316 39.176 39.000 -0.232 0.000 1.282 339 F HN 0.154 nan 8.300 nan 0.000 0.450 340 T N 1.254 115.854 114.554 0.076 0.000 2.754 340 T HA 0.325 4.675 4.350 0.000 0.000 0.282 340 T C 0.241 174.964 174.700 0.037 0.000 0.923 340 T CA -0.562 61.585 62.100 0.078 0.000 1.164 340 T CB -0.320 68.632 68.868 0.140 0.000 0.873 340 T HN 0.192 nan 8.240 nan 0.000 0.537 341 V N 5.867 125.792 119.914 0.019 0.000 2.763 341 V HA 0.111 4.231 4.120 0.000 0.000 0.306 341 V C 1.197 177.234 176.094 -0.094 0.000 1.059 341 V CA -0.085 62.160 62.300 -0.092 0.000 1.138 341 V CB 0.552 32.333 31.823 -0.070 0.000 0.940 341 V HN 0.943 nan 8.190 nan 0.000 0.489 342 L N 1.823 122.937 121.223 -0.182 0.000 3.194 342 L HA 0.394 4.735 4.340 0.000 0.000 0.183 342 L C 0.780 177.576 176.870 -0.123 0.000 1.359 342 L CA -0.281 54.492 54.840 -0.112 0.000 1.759 342 L CB 0.322 42.319 42.059 -0.104 0.000 1.854 342 L HN 0.574 nan 8.230 nan 0.000 0.906 343 D N 3.228 123.538 120.400 -0.149 0.000 2.569 343 D HA -0.021 4.619 4.640 0.000 0.000 0.254 343 D C -0.675 175.545 176.300 -0.133 0.000 1.274 343 D CA 0.656 54.582 54.000 -0.123 0.000 1.306 343 D CB -0.903 39.825 40.800 -0.120 0.000 1.139 343 D HN 0.296 nan 8.370 nan 0.000 0.511 344 N N -0.209 118.428 118.700 -0.105 0.000 2.710 344 N HA 0.120 4.860 4.740 0.000 0.000 0.257 344 N C -0.906 174.555 175.510 -0.081 0.000 1.140 344 N CA -0.577 52.413 53.050 -0.101 0.000 0.953 344 N CB 1.308 39.727 38.487 -0.113 0.000 1.664 344 N HN -0.032 nan 8.380 nan 0.000 0.497 345 A N 1.800 124.570 122.820 -0.084 0.000 2.307 345 A HA 0.088 4.409 4.320 0.000 0.000 0.218 345 A C 1.104 178.629 177.584 -0.099 0.000 1.228 345 A CA 0.505 52.496 52.037 -0.077 0.000 0.857 345 A CB -0.084 18.875 19.000 -0.069 0.000 0.897 345 A HN 0.779 nan 8.150 nan 0.000 0.495 346 Q N -0.934 118.788 119.800 -0.130 0.000 3.079 346 Q HA 0.207 4.547 4.340 0.000 0.000 0.210 346 Q C -0.056 175.844 176.000 -0.167 0.000 1.169 346 Q CA -0.642 55.032 55.803 -0.215 0.000 0.315 346 Q CB 0.325 28.850 28.738 -0.354 0.000 5.815 346 Q HN 0.602 nan 8.270 nan 0.000 0.311 347 H N 0.666 119.708 119.070 -0.047 0.000 2.765 347 H HA -0.035 4.521 4.556 0.000 0.000 0.385 347 H C -0.250 175.054 175.328 -0.040 0.000 1.562 347 H CA 1.531 57.555 56.048 -0.039 0.000 1.473 347 H CB 0.441 30.178 29.762 -0.041 0.000 1.536 347 H HN 0.700 nan 8.280 nan 0.000 0.610 348 D N -2.644 117.831 120.400 0.125 0.000 2.460 348 D HA 0.110 4.750 4.640 0.000 0.000 0.263 348 D C 0.549 176.875 176.300 0.044 0.000 1.209 348 D CA -0.151 53.882 54.000 0.055 0.000 0.818 348 D CB 0.844 41.671 40.800 0.044 0.000 1.239 348 D HN 0.535 nan 8.370 nan 0.000 0.530 349 E N -0.421 119.799 120.200 0.033 0.000 2.524 349 E HA 0.741 5.091 4.350 0.000 0.000 0.219 349 E C -1.689 174.895 176.600 -0.026 0.000 0.776 349 E CA -1.185 55.223 56.400 0.013 0.000 0.944 349 E CB 1.502 31.202 29.700 -0.000 0.000 1.719 349 E HN -0.040 nan 8.360 nan 0.000 0.384 350 L N 1.015 122.199 121.223 -0.065 0.000 4.306 350 L HA 0.295 4.635 4.340 0.000 0.000 0.236 350 L C -0.904 175.843 176.870 -0.204 0.000 1.058 350 L CA 0.287 55.038 54.840 -0.148 0.000 1.406 350 L CB 0.356 42.334 42.059 -0.135 0.000 1.921 350 L HN 0.514 nan 8.230 nan 0.000 0.720 351 G N 4.754 113.443 108.800 -0.185 0.000 2.305 351 G HA2 0.455 4.415 3.960 0.000 0.000 0.243 351 G HA3 0.455 4.415 3.960 0.000 0.000 0.243 351 G C -0.213 174.493 174.900 -0.324 0.000 1.288 351 G CA -0.031 44.955 45.100 -0.190 0.000 0.901 351 G HN 0.606 nan 8.290 nan 0.000 0.516 352 I N 2.208 122.548 120.570 -0.383 0.000 2.517 352 I HA 0.349 4.519 4.170 0.000 0.000 0.280 352 I C 0.483 176.192 176.117 -0.680 0.000 1.061 352 I CA -0.707 60.219 61.300 -0.622 0.000 1.091 352 I CB 1.529 38.964 38.000 -0.941 0.000 1.205 352 I HN 0.602 nan 8.210 nan 0.000 0.459 353 A N 5.634 127.998 122.820 -0.761 0.000 2.304 353 A HA 0.728 5.048 4.320 0.000 0.000 0.271 353 A C -1.371 175.351 177.584 -1.436 0.000 1.091 353 A CA 0.052 51.542 52.037 -0.912 0.000 0.812 353 A CB 0.397 18.814 19.000 -0.972 0.000 1.056 353 A HN 0.582 nan 8.150 nan 0.000 0.489 354 Y N 0.554 120.235 120.300 -1.032 0.000 2.329 354 Y HA 0.385 4.935 4.550 0.000 0.000 0.328 354 Y C -0.132 175.316 175.900 -0.754 0.000 0.992 354 Y CA -0.865 56.631 58.100 -1.008 0.000 1.151 354 Y CB 1.638 39.352 38.460 -1.244 0.000 1.150 354 Y HN 0.603 nan 8.280 nan 0.000 0.450 355 L N 4.642 125.655 121.223 -0.351 0.000 2.562 355 L HA 0.089 4.429 4.340 0.000 0.000 0.271 355 L C -0.421 176.596 176.870 0.245 0.000 1.167 355 L CA 0.482 55.476 54.840 0.257 0.000 0.917 355 L CB -0.642 41.751 42.059 0.557 0.000 1.187 355 L HN 0.580 nan 8.230 nan 0.000 0.482 356 F N 5.365 125.440 119.950 0.208 0.000 2.451 356 F HA 0.323 4.850 4.527 0.000 0.000 0.174 356 F C 0.212 175.999 175.800 -0.021 0.000 0.806 356 F CA -0.547 57.499 58.000 0.076 0.000 0.999 356 F CB -0.241 38.879 39.000 0.201 0.000 2.275 356 F HN 0.362 nan 8.300 nan 0.000 0.714 357 Y N -0.385 120.122 120.300 0.346 0.000 2.320 357 Y HA 0.376 4.927 4.550 0.000 0.000 0.324 357 Y C -0.881 174.944 175.900 -0.125 0.000 1.190 357 Y CA -0.460 57.628 58.100 -0.020 0.000 1.215 357 Y CB 0.863 39.276 38.460 -0.078 0.000 1.221 357 Y HN 0.239 nan 8.280 nan 0.000 0.486 358 Y N -0.490 119.902 120.300 0.152 0.000 2.597 358 Y HA 0.896 5.446 4.550 0.000 0.000 0.340 358 Y C -1.435 174.638 175.900 0.289 0.000 1.097 358 Y CA -2.116 55.928 58.100 -0.093 0.000 1.037 358 Y CB 1.163 39.686 38.460 0.106 0.000 1.305 358 Y HN 0.637 nan 8.280 nan 0.000 0.463 359 A N 1.175 124.301 122.820 0.510 0.000 2.565 359 A HA 0.702 5.022 4.320 0.000 0.000 0.298 359 A C -1.481 176.241 177.584 0.230 0.000 1.062 359 A CA -0.196 52.106 52.037 0.442 0.000 0.723 359 A CB 1.401 20.756 19.000 0.591 0.000 1.282 359 A HN 1.294 nan 8.150 nan 0.000 0.400 360 S N 1.426 117.101 115.700 -0.043 0.000 2.750 360 S HA 0.425 4.895 4.470 0.000 0.000 0.276 360 S C 0.684 175.412 174.600 0.214 0.000 1.165 360 S CA 0.157 58.435 58.200 0.129 0.000 1.047 360 S CB 0.741 64.059 63.200 0.196 0.000 1.056 360 S HN 1.051 nan 8.310 nan 0.000 0.481 361 D N 4.080 124.647 120.400 0.279 0.000 2.218 361 D HA -0.244 4.396 4.640 0.000 0.000 0.194 361 D C 1.754 178.095 176.300 0.068 0.000 1.007 361 D CA 2.203 56.427 54.000 0.373 0.000 0.879 361 D CB -0.991 39.915 40.800 0.177 0.000 0.918 361 D HN 0.594 nan 8.370 nan 0.000 0.449 362 S N 0.633 116.391 115.700 0.096 0.000 2.441 362 S HA -0.278 4.192 4.470 0.000 0.000 0.242 362 S C 1.999 176.567 174.600 -0.052 0.000 1.018 362 S CA 1.288 59.505 58.200 0.029 0.000 0.988 362 S CB -1.680 61.603 63.200 0.138 0.000 0.778 362 S HN 0.591 nan 8.310 nan 0.000 0.498 363 F N 2.683 122.564 119.950 -0.115 0.000 2.141 363 F HA -0.185 4.342 4.527 0.000 0.000 0.300 363 F C 2.217 177.826 175.800 -0.318 0.000 1.079 363 F CA 1.538 59.202 58.000 -0.561 0.000 1.264 363 F CB -1.090 37.442 39.000 -0.780 0.000 1.011 363 F HN 0.264 nan 8.300 nan 0.000 0.487 364 E N 1.641 121.051 120.200 -1.317 0.000 2.031 364 E HA -0.123 4.227 4.350 0.000 0.000 0.193 364 E C 0.925 177.323 176.600 -0.337 0.000 0.994 364 E CA 0.989 56.877 56.400 -0.853 0.000 0.800 364 E CB -0.244 28.924 29.700 -0.887 0.000 0.752 364 E HN 0.290 nan 8.360 nan 0.000 0.447 365 K N 1.119 121.369 120.400 -0.249 0.000 2.457 365 K HA -0.070 4.250 4.320 0.000 0.000 0.269 365 K C -1.618 174.981 176.600 -0.002 0.000 0.969 365 K CA -0.029 56.206 56.287 -0.087 0.000 0.921 365 K CB -0.796 31.681 32.500 -0.038 0.000 0.940 365 K HN 0.209 nan 8.250 nan 0.000 0.517 366 P HA -0.093 nan 4.420 nan 0.000 0.227 366 P C 0.392 177.761 177.300 0.115 0.000 1.161 366 P CA 0.977 64.120 63.100 0.072 0.000 0.788 366 P CB 0.114 31.839 31.700 0.042 0.000 0.822 367 N N -0.450 118.313 118.700 0.105 0.000 2.362 367 N HA -0.120 4.620 4.740 0.000 0.000 0.204 367 N C 1.471 177.090 175.510 0.182 0.000 1.166 367 N CA -0.564 52.552 53.050 0.111 0.000 0.831 367 N CB -1.233 37.297 38.487 0.072 0.000 1.008 367 N HN 0.245 nan 8.380 nan 0.000 0.472 368 Y N 1.812 122.170 120.300 0.096 0.000 1.956 368 Y HA -0.448 4.102 4.550 0.000 0.000 0.258 368 Y C 2.417 178.424 175.900 0.179 0.000 1.152 368 Y CA 2.365 60.559 58.100 0.157 0.000 1.093 368 Y CB -0.236 38.365 38.460 0.236 0.000 0.945 368 Y HN 0.118 nan 8.280 nan 0.000 0.488 369 K N 0.900 121.331 120.400 0.052 0.000 1.974 369 K HA -0.390 3.930 4.320 0.000 0.000 0.233 369 K C 2.093 178.654 176.600 -0.065 0.000 1.017 369 K CA 2.732 58.966 56.287 -0.088 0.000 1.030 369 K CB -0.939 31.522 32.500 -0.065 0.000 0.728 369 K HN 0.427 nan 8.250 nan 0.000 0.455 370 K N -0.271 120.119 120.400 -0.016 0.000 2.052 370 K HA -0.325 3.995 4.320 0.000 0.000 0.215 370 K C 2.252 178.847 176.600 -0.008 0.000 1.053 370 K CA 2.239 58.519 56.287 -0.011 0.000 0.934 370 K CB -0.351 32.151 32.500 0.005 0.000 0.717 370 K HN 0.187 nan 8.250 nan 0.000 0.450 371 R N 1.150 121.665 120.500 0.025 0.000 2.103 371 R HA -0.181 4.159 4.340 0.000 0.000 0.234 371 R C 2.234 178.533 176.300 -0.003 0.000 1.132 371 R CA 1.997 58.122 56.100 0.042 0.000 0.925 371 R CB -1.325 29.043 30.300 0.114 0.000 0.842 371 R HN 0.383 nan 8.270 nan 0.000 0.430 372 L N 1.576 122.777 121.223 -0.037 0.000 2.034 372 L HA -0.279 4.061 4.340 0.000 0.000 0.217 372 L C 1.650 178.389 176.870 -0.218 0.000 1.077 372 L CA 2.184 56.946 54.840 -0.130 0.000 0.769 372 L CB -1.169 40.746 42.059 -0.240 0.000 0.890 372 L HN 0.358 nan 8.230 nan 0.000 0.435 373 N N -0.119 118.496 118.700 -0.142 0.000 2.060 373 N HA -0.247 4.493 4.740 0.000 0.000 0.195 373 N C 1.725 177.127 175.510 -0.180 0.000 1.028 373 N CA 1.990 54.954 53.050 -0.144 0.000 0.861 373 N CB -0.302 38.154 38.487 -0.051 0.000 1.029 373 N HN 0.592 nan 8.380 nan 0.000 0.428 374 E N 0.512 120.645 120.200 -0.112 0.000 2.070 374 E HA -0.183 4.167 4.350 0.000 0.000 0.197 374 E C 1.997 178.515 176.600 -0.137 0.000 1.004 374 E CA 0.658 57.003 56.400 -0.091 0.000 0.805 374 E CB -0.174 29.509 29.700 -0.028 0.000 0.744 374 E HN 0.117 nan 8.360 nan 0.000 0.451 375 L N 0.959 122.097 121.223 -0.141 0.000 2.127 375 L HA -0.191 4.149 4.340 0.000 0.000 0.211 375 L C 1.995 178.559 176.870 -0.509 0.000 1.089 375 L CA 1.392 56.146 54.840 -0.143 0.000 0.757 375 L CB -0.170 41.853 42.059 -0.060 0.000 0.899 375 L HN 0.151 nan 8.230 nan 0.000 0.434 376 I N -1.703 118.484 120.570 -0.639 0.000 2.429 376 I HA -0.129 4.042 4.170 0.000 0.000 0.247 376 I C 2.274 178.008 176.117 -0.638 0.000 1.099 376 I CA 1.030 61.818 61.300 -0.855 0.000 1.422 376 I CB -1.475 35.818 38.000 -1.179 0.000 1.112 376 I HN 0.184 nan 8.210 nan 0.000 0.430 377 T N 0.810 115.118 114.554 -0.411 0.000 2.684 377 T HA -0.214 4.136 4.350 0.000 0.000 0.267 377 T C 1.595 176.111 174.700 -0.306 0.000 1.036 377 T CA 1.826 63.751 62.100 -0.293 0.000 1.148 377 T CB -0.238 68.528 68.868 -0.169 0.000 0.863 377 T HN 0.196 nan 8.240 nan 0.000 0.436 378 D N 0.813 121.051 120.400 -0.270 0.000 2.123 378 D HA -0.051 4.589 4.640 0.000 0.000 0.196 378 D C 2.280 178.424 176.300 -0.260 0.000 0.992 378 D CA 1.223 55.129 54.000 -0.157 0.000 0.833 378 D CB -0.514 40.304 40.800 0.031 0.000 0.954 378 D HN 0.361 nan 8.370 nan 0.000 0.455 379 A N 0.674 123.083 122.820 -0.685 0.000 1.869 379 A HA -0.236 4.084 4.320 0.000 0.000 0.218 379 A C 2.463 179.787 177.584 -0.433 0.000 1.203 379 A CA 1.740 53.315 52.037 -0.770 0.000 0.638 379 A CB -1.149 17.143 19.000 -1.180 0.000 0.831 379 A HN 0.338 nan 8.150 nan 0.000 0.450 380 L N -0.700 120.163 121.223 -0.600 0.000 2.064 380 L HA -0.291 4.049 4.340 0.000 0.000 0.216 380 L C 2.528 179.235 176.870 -0.271 0.000 1.077 380 L CA 1.819 56.360 54.840 -0.500 0.000 0.766 380 L CB -0.694 41.099 42.059 -0.443 0.000 0.890 380 L HN 0.482 nan 8.230 nan 0.000 0.435 381 I N -0.649 119.797 120.570 -0.207 0.000 2.133 381 I HA -0.254 3.916 4.170 0.000 0.000 0.238 381 I C 2.784 178.826 176.117 -0.126 0.000 1.074 381 I CA 1.764 62.985 61.300 -0.133 0.000 1.342 381 I CB -0.971 36.978 38.000 -0.085 0.000 1.053 381 I HN 0.384 nan 8.210 nan 0.000 0.404 382 T N -0.978 113.526 114.554 -0.083 0.000 2.778 382 T HA -0.247 4.103 4.350 0.000 0.000 0.269 382 T C 2.039 176.581 174.700 -0.264 0.000 1.050 382 T CA 1.776 63.818 62.100 -0.096 0.000 1.137 382 T CB -0.839 67.993 68.868 -0.059 0.000 0.860 382 T HN 0.488 nan 8.240 nan 0.000 0.468 383 S N 2.064 117.749 115.700 -0.024 0.000 2.370 383 S HA -0.173 4.297 4.470 0.000 0.000 0.226 383 S C 2.096 176.634 174.600 -0.103 0.000 1.033 383 S CA 1.136 59.414 58.200 0.129 0.000 1.011 383 S CB -0.592 62.607 63.200 -0.002 0.000 0.852 383 S HN 0.669 nan 8.310 nan 0.000 0.457 384 K N 1.140 121.435 120.400 -0.174 0.000 2.152 384 K HA -0.084 4.236 4.320 0.000 0.000 0.206 384 K C 2.054 178.530 176.600 -0.208 0.000 1.048 384 K CA 1.335 57.534 56.287 -0.148 0.000 0.933 384 K CB -0.242 32.185 32.500 -0.122 0.000 0.721 384 K HN 0.459 nan 8.250 nan 0.000 0.447 385 K N 0.017 120.156 120.400 -0.434 0.000 2.611 385 K HA -0.040 4.280 4.320 0.000 0.000 0.193 385 K C 0.615 176.965 176.600 -0.417 0.000 1.026 385 K CA 0.464 56.485 56.287 -0.443 0.000 1.063 385 K CB 0.116 32.309 32.500 -0.511 0.000 0.839 385 K HN 0.119 nan 8.250 nan 0.000 0.505 386 F N -2.635 117.349 119.950 0.057 0.000 2.699 386 F HA 0.251 4.779 4.527 0.000 0.000 0.295 386 F C 1.414 177.223 175.800 0.016 0.000 1.052 386 F CA -0.129 57.904 58.000 0.055 0.000 1.239 386 F CB 1.494 40.548 39.000 0.089 0.000 1.018 386 F HN 0.127 nan 8.300 nan 0.000 0.627 387 G N 0.691 109.576 108.800 0.141 0.000 2.273 387 G HA2 -0.167 3.793 3.960 0.000 0.000 0.162 387 G HA3 -0.167 3.793 3.960 0.000 0.000 0.162 387 G C -0.090 174.810 174.900 0.000 0.000 1.006 387 G CA -0.345 44.786 45.100 0.053 0.000 0.704 387 G HN 0.012 nan 8.290 nan 0.000 0.487 388 V N 1.532 121.453 119.914 0.012 0.000 2.788 388 V HA 0.283 4.403 4.120 0.000 0.000 0.307 388 V C 0.827 176.857 176.094 -0.107 0.000 1.069 388 V CA 1.290 63.549 62.300 -0.068 0.000 1.173 388 V CB 1.140 32.928 31.823 -0.059 0.000 0.925 388 V HN 0.301 nan 8.190 nan 0.000 0.492 389 D N 1.563 121.865 120.400 -0.162 0.000 2.500 389 D HA 0.340 4.980 4.640 0.000 0.000 0.217 389 D C -0.202 175.983 176.300 -0.191 0.000 1.159 389 D CA 0.324 54.226 54.000 -0.163 0.000 0.828 389 D CB 1.412 42.101 40.800 -0.185 0.000 1.039 389 D HN 0.325 nan 8.370 nan 0.000 0.512 390 V N 0.238 120.014 119.914 -0.229 0.000 3.036 390 V HA 0.419 4.539 4.120 0.000 0.000 0.280 390 V C -2.114 173.821 176.094 -0.265 0.000 1.497 390 V CA -0.990 61.164 62.300 -0.243 0.000 0.982 390 V CB 2.210 33.861 31.823 -0.285 0.000 1.171 390 V HN -0.080 nan 8.190 nan 0.000 0.444 391 F N 5.357 125.073 119.950 -0.389 0.000 2.507 391 F HA 0.797 5.324 4.527 0.000 0.000 0.327 391 F C 0.033 175.638 175.800 -0.325 0.000 1.068 391 F CA -0.205 57.551 58.000 -0.408 0.000 0.965 391 F CB 2.013 40.776 39.000 -0.394 0.000 1.192 391 F HN 0.629 nan 8.300 nan 0.000 0.476 392 N N 2.379 120.676 118.700 -0.671 0.000 2.284 392 N HA 0.676 5.416 4.740 0.000 0.000 0.289 392 N C -1.513 173.878 175.510 -0.199 0.000 1.179 392 N CA -0.223 52.611 53.050 -0.359 0.000 0.774 392 N CB 1.913 40.045 38.487 -0.592 0.000 1.548 392 N HN 0.867 nan 8.380 nan 0.000 0.473 393 C N -1.001 118.308 119.300 0.014 0.000 3.253 393 C HA 0.675 5.135 4.460 0.000 0.000 0.362 393 C C -1.614 173.368 174.990 -0.013 0.000 1.487 393 C CA -0.948 58.104 59.018 0.056 0.000 1.179 393 C CB 0.404 28.269 27.740 0.209 0.000 1.660 393 C HN 0.589 nan 8.230 nan 0.000 0.438 394 L N 0.903 122.126 121.223 -0.001 0.000 2.341 394 L HA 0.529 4.870 4.340 0.000 0.000 0.267 394 L C 1.201 178.057 176.870 -0.023 0.000 1.009 394 L CA -0.317 54.511 54.840 -0.019 0.000 0.819 394 L CB 2.456 44.523 42.059 0.014 0.000 1.323 394 L HN 0.926 nan 8.230 nan 0.000 0.425 395 T N -1.835 112.710 114.554 -0.014 0.000 3.155 395 T HA -0.046 4.304 4.350 0.000 0.000 0.264 395 T C 0.781 175.483 174.700 0.003 0.000 1.160 395 T CA 0.203 62.291 62.100 -0.020 0.000 1.075 395 T CB -0.738 68.142 68.868 0.020 0.000 0.921 395 T HN 0.735 nan 8.240 nan 0.000 0.533 396 C N -0.057 119.252 119.300 0.015 0.000 2.097 396 C HA 0.576 5.036 4.460 0.000 0.000 0.316 396 C C 1.381 176.404 174.990 0.055 0.000 2.863 396 C CA -0.913 58.112 59.018 0.012 0.000 1.809 396 C CB -0.176 27.533 27.740 -0.051 0.000 2.092 396 C HN 0.554 nan 8.230 nan 0.000 0.382 397 Q N -0.537 119.295 119.800 0.054 0.000 2.015 397 Q HA -0.354 3.987 4.340 0.000 0.000 0.393 397 Q C 0.447 176.689 176.000 0.402 0.000 0.701 397 Q CA 2.437 58.299 55.803 0.099 0.000 0.921 397 Q CB -1.339 27.416 28.738 0.029 0.000 2.909 397 Q HN 0.936 nan 8.270 nan 0.000 0.814 398 D N -1.867 118.778 120.400 0.409 0.000 2.449 398 D HA 0.146 4.786 4.640 0.000 0.000 0.255 398 D C 0.785 177.139 176.300 0.091 0.000 1.121 398 D CA 0.513 54.730 54.000 0.361 0.000 0.830 398 D CB -0.012 41.167 40.800 0.632 0.000 1.280 398 D HN 0.328 nan 8.370 nan 0.000 0.522 399 N N 0.367 119.064 118.700 -0.004 0.000 2.200 399 N HA -0.242 4.498 4.740 0.000 0.000 0.199 399 N C 1.613 176.537 175.510 -0.977 0.000 0.987 399 N CA 2.627 55.212 53.050 -0.775 0.000 0.908 399 N CB -0.695 37.590 38.487 -0.337 0.000 1.035 399 N HN 0.320 nan 8.380 nan 0.000 0.481 400 T N -2.015 112.314 114.554 -0.375 0.000 2.759 400 T HA -0.195 4.155 4.350 0.000 0.000 0.269 400 T C 1.634 176.242 174.700 -0.154 0.000 1.042 400 T CA 1.094 63.061 62.100 -0.222 0.000 1.140 400 T CB -0.672 68.180 68.868 -0.027 0.000 0.864 400 T HN 0.171 nan 8.240 nan 0.000 0.455 401 Y N 2.353 122.483 120.300 -0.284 0.000 2.207 401 Y HA -0.023 4.527 4.550 0.000 0.000 0.287 401 Y C 1.795 177.581 175.900 -0.190 0.000 1.156 401 Y CA 0.564 58.560 58.100 -0.172 0.000 1.182 401 Y CB -0.639 37.775 38.460 -0.077 0.000 0.979 401 Y HN 0.557 nan 8.280 nan 0.000 0.521 402 F N -3.332 116.599 119.950 -0.032 0.000 2.654 402 F HA 0.349 4.876 4.527 0.000 0.000 0.303 402 F C 0.986 176.687 175.800 -0.165 0.000 1.099 402 F CA -0.670 57.255 58.000 -0.124 0.000 1.270 402 F CB -1.166 37.728 39.000 -0.176 0.000 1.024 402 F HN -0.164 nan 8.300 nan 0.000 0.548 403 L N 0.695 121.673 121.223 -0.408 0.000 1.913 403 L HA -0.161 4.180 4.340 0.000 0.000 0.217 403 L C 2.913 179.814 176.870 0.052 0.000 1.086 403 L CA 1.617 56.261 54.840 -0.327 0.000 0.772 403 L CB -0.712 41.148 42.059 -0.332 0.000 0.887 403 L HN 0.156 nan 8.230 nan 0.000 0.432 404 K N 0.399 120.812 120.400 0.022 0.000 2.066 404 K HA -0.317 4.003 4.320 0.000 0.000 0.221 404 K C 1.657 178.312 176.600 0.092 0.000 1.056 404 K CA 2.656 58.982 56.287 0.065 0.000 0.950 404 K CB -0.675 31.832 32.500 0.010 0.000 0.726 404 K HN 0.448 nan 8.250 nan 0.000 0.456 405 D N 0.169 120.610 120.400 0.067 0.000 2.116 405 D HA -0.188 4.452 4.640 0.000 0.000 0.193 405 D C 1.983 178.343 176.300 0.101 0.000 0.998 405 D CA 1.521 55.558 54.000 0.063 0.000 0.836 405 D CB -0.423 40.403 40.800 0.043 0.000 0.951 405 D HN 0.346 nan 8.370 nan 0.000 0.449 406 C N 0.507 119.922 119.300 0.191 0.000 2.576 406 C HA 0.083 4.543 4.460 0.000 0.000 0.267 406 C C 0.396 175.525 174.990 0.231 0.000 1.364 406 C CA -0.433 58.715 59.018 0.218 0.000 1.723 406 C CB -1.163 26.800 27.740 0.370 0.000 1.778 406 C HN 0.297 nan 8.230 nan 0.000 0.572 407 K N -0.331 120.223 120.400 0.257 0.000 5.420 407 K HA -0.170 4.150 4.320 0.000 0.000 0.407 407 K C -0.962 175.758 176.600 0.201 0.000 1.074 407 K CA 0.331 56.756 56.287 0.230 0.000 1.247 407 K CB -1.261 31.361 32.500 0.204 0.000 1.725 407 K HN 0.362 nan 8.250 nan 0.000 0.408 408 F N 0.319 120.315 119.950 0.075 0.000 2.522 408 F HA 0.555 5.082 4.527 0.000 0.000 0.324 408 F C 1.131 176.967 175.800 0.061 0.000 1.077 408 F CA -0.404 57.629 58.000 0.055 0.000 0.944 408 F CB 2.177 41.199 39.000 0.036 0.000 1.175 408 F HN 0.263 nan 8.300 nan 0.000 0.468 409 G N 1.140 110.066 108.800 0.210 0.000 2.533 409 G HA2 0.411 4.372 3.960 0.000 0.000 0.310 409 G HA3 0.411 4.372 3.960 0.000 0.000 0.310 409 G C -0.958 174.037 174.900 0.158 0.000 1.266 409 G CA -0.657 44.541 45.100 0.164 0.000 0.967 409 G HN 0.591 nan 8.290 nan 0.000 0.493 410 S N 1.217 116.979 115.700 0.103 0.000 2.673 410 S HA 0.258 4.728 4.470 0.000 0.000 0.308 410 S C 1.320 175.958 174.600 0.063 0.000 1.246 410 S CA 0.253 58.481 58.200 0.047 0.000 1.077 410 S CB 0.793 64.009 63.200 0.028 0.000 0.814 410 S HN 0.906 nan 8.310 nan 0.000 0.503 411 G N 2.039 110.860 108.800 0.036 0.000 2.553 411 G HA2 0.158 4.118 3.960 0.000 0.000 0.278 411 G HA3 0.158 4.118 3.960 0.000 0.000 0.278 411 G C 0.428 175.277 174.900 -0.085 0.000 1.349 411 G CA -0.457 44.751 45.100 0.181 0.000 1.037 411 G HN 0.622 nan 8.290 nan 0.000 0.508 412 D N -0.138 120.172 120.400 -0.151 0.000 2.202 412 D HA 0.030 4.671 4.640 0.000 0.000 0.214 412 D C 1.826 177.858 176.300 -0.447 0.000 0.967 412 D CA 0.955 54.821 54.000 -0.223 0.000 0.871 412 D CB -0.480 40.254 40.800 -0.111 0.000 1.020 412 D HN 0.416 nan 8.370 nan 0.000 0.474 413 G N -0.257 108.141 108.800 -0.670 0.000 2.699 413 G HA2 0.328 4.288 3.960 0.000 0.000 0.246 413 G HA3 0.328 4.288 3.960 0.000 0.000 0.246 413 G C -0.608 174.069 174.900 -0.371 0.000 1.219 413 G CA -0.160 44.595 45.100 -0.576 0.000 0.866 413 G HN -0.018 nan 8.290 nan 0.000 0.572 414 F N -1.453 118.668 119.950 0.284 0.000 2.640 414 F HA 0.684 5.211 4.527 0.000 0.000 0.324 414 F C -0.197 175.787 175.800 0.307 0.000 1.077 414 F CA -0.876 57.307 58.000 0.306 0.000 0.965 414 F CB 2.208 41.311 39.000 0.172 0.000 1.351 414 F HN 0.339 nan 8.300 nan 0.000 0.487 415 L N 1.420 122.892 121.223 0.414 0.000 2.422 415 L HA 0.555 4.896 4.340 0.000 0.000 0.264 415 L C -1.606 175.409 176.870 0.242 0.000 0.984 415 L CA -0.597 54.389 54.840 0.243 0.000 0.819 415 L CB 2.126 44.254 42.059 0.116 0.000 1.330 415 L HN 0.630 nan 8.230 nan 0.000 0.410 416 N N 2.475 121.281 118.700 0.178 0.000 2.295 416 N HA 0.560 5.300 4.740 0.000 0.000 0.293 416 N C -1.586 173.978 175.510 0.091 0.000 1.040 416 N CA -0.584 52.558 53.050 0.153 0.000 0.840 416 N CB 1.412 39.969 38.487 0.118 0.000 1.468 416 N HN 0.257 nan 8.380 nan 0.000 0.478 417 Y N 0.801 120.990 120.300 -0.186 0.000 2.326 417 Y HA 0.451 5.001 4.550 0.000 0.000 0.324 417 Y C -0.546 175.178 175.900 -0.294 0.000 1.291 417 Y CA -0.157 57.861 58.100 -0.136 0.000 1.348 417 Y CB 0.701 39.093 38.460 -0.113 0.000 1.294 417 Y HN 0.457 nan 8.280 nan 0.000 0.525 418 Y N 1.150 121.567 120.300 0.195 0.000 2.287 418 Y HA 0.305 4.855 4.550 0.000 0.000 0.325 418 Y C -0.860 175.148 175.900 0.179 0.000 1.139 418 Y CA -0.546 57.676 58.100 0.204 0.000 1.167 418 Y CB 1.218 39.848 38.460 0.283 0.000 1.158 418 Y HN 0.378 nan 8.280 nan 0.000 0.434 419 L N 4.768 126.138 121.223 0.245 0.000 2.276 419 L HA 0.408 4.748 4.340 0.000 0.000 0.286 419 L C -0.813 176.220 176.870 0.272 0.000 1.061 419 L CA -0.587 54.368 54.840 0.192 0.000 0.807 419 L CB 0.602 42.734 42.059 0.121 0.000 1.177 419 L HN 0.582 nan 8.230 nan 0.000 0.429 420 F N 4.683 124.712 119.950 0.132 0.000 2.379 420 F HA 0.275 4.802 4.527 0.000 0.000 0.332 420 F C 0.875 176.781 175.800 0.177 0.000 1.096 420 F CA -0.340 57.735 58.000 0.125 0.000 1.105 420 F CB 0.693 39.726 39.000 0.055 0.000 1.189 420 F HN 0.628 nan 8.300 nan 0.000 0.515 421 N N 3.558 121.956 118.700 -0.503 0.000 2.696 421 N HA -0.283 4.457 4.740 0.000 0.000 0.256 421 N C -1.701 173.912 175.510 0.171 0.000 1.031 421 N CA 1.317 54.255 53.050 -0.187 0.000 0.730 421 N CB -1.142 37.413 38.487 0.114 0.000 0.894 421 N HN 0.660 nan 8.380 nan 0.000 0.544 422 Y N -1.022 119.246 120.300 -0.054 0.000 2.818 422 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 422 Y C -1.044 174.862 175.900 0.011 0.000 1.283 422 Y CA -0.961 57.153 58.100 0.024 0.000 1.075 422 Y CB 1.120 39.645 38.460 0.108 0.000 1.370 422 Y HN 0.119 nan 8.280 nan 0.000 0.448 423 R N 2.029 122.332 120.500 -0.328 0.000 2.579 423 R HA 0.599 4.939 4.340 0.000 0.000 0.260 423 R C -2.109 174.176 176.300 -0.025 0.000 1.103 423 R CA -0.108 55.909 56.100 -0.138 0.000 0.942 423 R CB 1.992 32.168 30.300 -0.207 0.000 1.251 423 R HN 0.851 nan 8.270 nan 0.000 0.450 424 T N 2.268 116.878 114.554 0.094 0.000 2.749 424 T HA 0.391 4.741 4.350 0.000 0.000 0.310 424 T C -1.431 173.357 174.700 0.147 0.000 1.496 424 T CA -0.540 61.672 62.100 0.186 0.000 1.006 424 T CB 0.598 69.645 68.868 0.298 0.000 1.457 424 T HN 0.268 nan 8.240 nan 0.000 0.497 425 F N 3.387 123.367 119.950 0.049 0.000 2.571 425 F HA 0.290 4.817 4.527 0.000 0.000 0.390 425 F C -1.502 174.313 175.800 0.025 0.000 1.043 425 F CA -0.795 57.223 58.000 0.029 0.000 1.164 425 F CB 0.016 39.033 39.000 0.028 0.000 1.049 425 F HN 0.400 nan 8.300 nan 0.000 0.552 426 P HA 0.006 nan 4.420 nan 0.000 0.267 426 P C -0.492 176.849 177.300 0.070 0.000 1.201 426 P CA 0.192 63.307 63.100 0.024 0.000 0.775 426 P CB 0.565 32.244 31.700 -0.035 0.000 0.854 427 M N 0.803 120.422 119.600 0.030 0.000 2.799 427 M HA 0.396 4.876 4.480 0.000 0.000 0.274 427 M C 0.327 176.634 176.300 0.013 0.000 1.137 427 M CA -0.194 55.126 55.300 0.032 0.000 0.897 427 M CB 0.579 33.183 32.600 0.007 0.000 1.567 427 M HN 0.208 nan 8.290 nan 0.000 0.536 428 D N -1.444 118.966 120.400 0.016 0.000 2.384 428 D HA 0.660 5.300 4.640 0.000 0.000 0.250 428 D C -0.239 176.064 176.300 0.005 0.000 1.029 428 D CA -0.289 53.723 54.000 0.019 0.000 0.990 428 D CB 1.402 42.223 40.800 0.034 0.000 1.175 428 D HN 0.682 nan 8.370 nan 0.000 0.532 429 G N -0.579 108.234 108.800 0.022 0.000 4.716 429 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 429 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 429 G C 0.745 175.672 174.900 0.047 0.000 1.173 429 G CA -0.048 45.069 45.100 0.027 0.000 0.913 429 G HN 0.861 nan 8.290 nan 0.000 0.566 430 G N 0.708 109.533 108.800 0.043 0.000 2.200 430 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 430 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 430 G C 0.405 175.334 174.900 0.048 0.000 0.993 430 G CA 1.039 46.163 45.100 0.041 0.000 0.701 430 G HN 1.565 nan 8.290 nan 0.000 0.524 431 I N -3.275 117.332 120.570 0.061 0.000 2.607 431 I HA 0.591 4.761 4.170 0.000 0.000 0.290 431 I C -0.630 175.524 176.117 0.062 0.000 1.129 431 I CA -1.453 59.892 61.300 0.075 0.000 1.042 431 I CB 2.014 40.087 38.000 0.122 0.000 1.242 431 I HN -0.055 nan 8.210 nan 0.000 0.421 432 D N 4.971 125.403 120.400 0.054 0.000 2.458 432 D HA 0.056 4.696 4.640 0.000 0.000 0.243 432 D C 0.786 177.107 176.300 0.035 0.000 1.146 432 D CA 0.284 54.309 54.000 0.041 0.000 0.877 432 D CB 1.387 42.209 40.800 0.036 0.000 1.176 432 D HN 0.627 nan 8.370 nan 0.000 0.461 433 K N 2.519 122.932 120.400 0.022 0.000 2.360 433 K HA -0.108 4.212 4.320 0.000 0.000 0.201 433 K C 1.490 178.090 176.600 0.001 0.000 1.046 433 K CA 0.583 56.874 56.287 0.006 0.000 0.945 433 K CB 0.236 32.737 32.500 0.002 0.000 0.750 433 K HN 0.254 nan 8.250 nan 0.000 0.464 434 K N 0.440 120.847 120.400 0.010 0.000 2.102 434 K HA -0.016 4.304 4.320 0.000 0.000 0.208 434 K C 2.229 178.838 176.600 0.014 0.000 1.027 434 K CA 1.721 58.013 56.287 0.008 0.000 0.958 434 K CB -0.386 32.121 32.500 0.011 0.000 0.819 434 K HN 0.171 nan 8.250 nan 0.000 0.453 435 T N -0.478 114.091 114.554 0.024 0.000 3.051 435 T HA -0.071 4.280 4.350 0.000 0.000 0.269 435 T C 0.893 175.623 174.700 0.050 0.000 1.127 435 T CA 1.082 63.202 62.100 0.033 0.000 1.107 435 T CB -0.184 68.705 68.868 0.035 0.000 0.898 435 T HN 0.368 nan 8.240 nan 0.000 0.517 436 K N 0.287 120.718 120.400 0.051 0.000 3.012 436 K HA -0.203 4.117 4.320 0.000 0.000 0.259 436 K C -0.606 176.088 176.600 0.157 0.000 0.989 436 K CA 0.886 57.224 56.287 0.085 0.000 0.728 436 K CB -1.103 31.426 32.500 0.048 0.000 1.260 436 K HN 0.665 nan 8.250 nan 0.000 0.480 437 E N -1.249 119.021 120.200 0.117 0.000 2.445 437 E HA 0.403 4.753 4.350 0.000 0.000 0.273 437 E C -0.434 176.217 176.600 0.085 0.000 0.961 437 E CA -0.337 56.127 56.400 0.106 0.000 0.807 437 E CB 1.587 31.331 29.700 0.073 0.000 1.362 437 E HN 0.173 nan 8.360 nan 0.000 0.453 438 V N -0.876 119.076 119.914 0.064 0.000 3.432 438 V HA 0.416 4.536 4.120 0.000 0.000 0.304 438 V C 0.180 176.295 176.094 0.035 0.000 1.107 438 V CA -0.544 61.782 62.300 0.042 0.000 1.153 438 V CB 0.346 32.180 31.823 0.018 0.000 1.072 438 V HN 0.481 nan 8.190 nan 0.000 0.485 439 V N -0.800 119.131 119.914 0.028 0.000 2.447 439 V HA 0.566 4.686 4.120 0.000 0.000 0.292 439 V C -0.280 175.828 176.094 0.022 0.000 1.021 439 V CA -0.724 61.593 62.300 0.029 0.000 0.850 439 V CB 0.818 32.666 31.823 0.042 0.000 1.005 439 V HN 0.978 nan 8.190 nan 0.000 0.426 440 E N 4.274 124.477 120.200 0.004 0.000 2.606 440 E HA 0.072 4.422 4.350 0.000 0.000 0.248 440 E C -0.477 176.113 176.600 -0.016 0.000 1.005 440 E CA 0.882 57.268 56.400 -0.024 0.000 0.946 440 E CB -0.083 29.595 29.700 -0.037 0.000 0.928 440 E HN 0.855 nan 8.360 nan 0.000 0.494 441 D N 3.558 123.947 120.400 -0.017 0.000 4.867 441 D HA -0.198 4.443 4.640 0.000 0.000 0.238 441 D C -0.490 176.005 176.300 0.325 0.000 1.114 441 D CA 0.866 54.905 54.000 0.065 0.000 1.283 441 D CB -0.111 40.439 40.800 -0.417 0.000 0.739 441 D HN 0.386 nan 8.370 nan 0.000 0.371 442 Q N 1.531 121.592 119.800 0.434 0.000 4.095 442 Q HA 0.074 4.414 4.340 0.000 0.000 0.145 442 Q C -1.167 174.896 176.000 0.105 0.000 0.849 442 Q CA -0.205 55.733 55.803 0.225 0.000 0.832 442 Q CB 0.496 29.312 28.738 0.130 0.000 1.511 442 Q HN 0.302 nan 8.270 nan 0.000 0.477 443 T N 1.318 115.868 114.554 -0.007 0.000 2.867 443 T HA 0.141 4.491 4.350 0.000 0.000 0.290 443 T C 0.248 174.934 174.700 -0.022 0.000 1.025 443 T CA 1.233 63.278 62.100 -0.092 0.000 1.146 443 T CB 0.467 69.159 68.868 -0.293 0.000 1.024 443 T HN 0.487 nan 8.240 nan 0.000 0.519 444 S N 1.401 117.154 115.700 0.089 0.000 2.758 444 S HA 0.649 5.119 4.470 0.000 0.000 0.292 444 S C 1.583 176.322 174.600 0.231 0.000 1.131 444 S CA -0.238 58.037 58.200 0.124 0.000 0.997 444 S CB 1.187 64.455 63.200 0.113 0.000 1.111 444 S HN 0.793 nan 8.310 nan 0.000 0.552 445 G N 0.961 109.855 108.800 0.156 0.000 2.441 445 G HA2 0.102 4.063 3.960 0.000 0.000 0.212 445 G HA3 0.102 4.063 3.960 0.000 0.000 0.212 445 G C 0.428 175.435 174.900 0.178 0.000 1.164 445 G CA -0.081 45.130 45.100 0.184 0.000 0.811 445 G HN 0.626 nan 8.290 nan 0.000 0.535 446 I N 3.133 123.705 120.570 0.004 0.000 3.209 446 I HA -0.003 4.167 4.170 0.000 0.000 0.288 446 I C 1.515 177.505 176.117 -0.210 0.000 1.182 446 I CA 0.052 61.250 61.300 -0.170 0.000 1.472 446 I CB -0.486 37.301 38.000 -0.355 0.000 1.515 446 I HN 0.077 nan 8.210 nan 0.000 0.646 447 G N 5.576 114.228 108.800 -0.245 0.000 3.502 447 G HA2 0.393 4.354 3.960 0.000 0.000 0.267 447 G HA3 0.393 4.354 3.960 0.000 0.000 0.267 447 G C 0.235 175.074 174.900 -0.103 0.000 1.090 447 G CA 0.015 44.789 45.100 -0.543 0.000 0.795 447 G HN 0.355 nan 8.290 nan 0.000 0.535 448 V N 0.150 120.091 119.914 0.044 0.000 2.815 448 V HA 0.587 4.707 4.120 0.000 0.000 0.314 448 V C -0.572 175.624 176.094 0.169 0.000 1.064 448 V CA -0.838 61.622 62.300 0.267 0.000 0.952 448 V CB 2.319 34.270 31.823 0.213 0.000 1.020 448 V HN -0.131 nan 8.190 nan 0.000 0.439 449 V N 4.568 124.530 119.914 0.080 0.000 2.385 449 V HA 0.392 4.512 4.120 0.000 0.000 0.277 449 V C -0.863 175.212 176.094 -0.032 0.000 1.012 449 V CA -0.445 61.835 62.300 -0.033 0.000 0.832 449 V CB 1.135 32.853 31.823 -0.174 0.000 1.028 449 V HN 0.693 nan 8.190 nan 0.000 0.436 450 L N 5.176 126.341 121.223 -0.097 0.000 2.275 450 L HA 0.698 5.038 4.340 0.000 0.000 0.288 450 L C 0.211 176.905 176.870 -0.293 0.000 1.046 450 L CA -0.429 54.288 54.840 -0.205 0.000 0.805 450 L CB 0.252 42.174 42.059 -0.228 0.000 1.193 450 L HN 0.514 nan 8.230 nan 0.000 0.426 451 L N 0.000 120.998 121.223 -0.374 0.000 2.949 451 L HA 0.000 4.340 4.340 0.000 0.000 0.249 451 L CA 0.000 54.590 54.840 -0.417 0.000 0.813 451 L CB 0.000 41.718 42.059 -0.569 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502