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 1h1c_1_A DATA FIRST_RESID 6 DATA SEQUENCE LIAKRAYPYE TEKRDKTYLA LNENPFPFPE DLVDEVFRRL NSDALRIYYD DATA SEQUENCE SPDEELIEKI LSYLDTDFLS KNNVSVGNGA DEIIYVXXLX FDRSVFFPPT DATA SEQUENCE YSCYRIFAKA VGAKFLEVPL TKDLRIPEVN VGEGDVVFIP NPNNPTGHVF DATA SEQUENCE EREEIERILK TGAFVALDEA YYEFHGESYV DFLKKYENLA VIRTFSKAFS DATA SEQUENCE LAAQRVGYVV ASEKFIDAYN RVRLPFNVSY VSQXFAKVAL DHREIFEERT DATA SEQUENCE KFIVEERERX KSALREXGYR ITDSRGNFVF VFXEKEEKER LLEHLRTKNV DATA SEQUENCE AVRSFREGVR ITIGKREEND XILRELEVFK 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.875 176.870 0.008 0.000 1.165 6 L CA 0.000 54.844 54.840 0.007 0.000 0.813 6 L CB 0.000 42.063 42.059 0.007 0.000 0.961 7 I N 1.190 121.765 120.570 0.009 0.000 2.714 7 I HA 0.563 4.739 4.170 0.010 0.000 0.276 7 I C -0.287 175.838 176.117 0.012 0.000 1.196 7 I CA -0.137 61.170 61.300 0.011 0.000 1.068 7 I CB 1.012 39.019 38.000 0.012 0.000 1.291 7 I HN 0.616 nan 8.210 nan 0.000 0.530 8 A N 7.255 130.082 122.820 0.010 0.000 2.310 8 A HA 0.681 5.007 4.320 0.010 0.000 0.299 8 A C -0.491 177.098 177.584 0.009 0.000 1.147 8 A CA -0.509 51.534 52.037 0.010 0.000 0.818 8 A CB 0.659 19.664 19.000 0.008 0.000 1.096 8 A HN 0.600 nan 8.150 nan 0.000 0.495 9 K N 1.875 122.280 120.400 0.009 0.000 2.259 9 K HA 0.499 4.825 4.320 0.010 0.000 0.249 9 K C 0.210 176.803 176.600 -0.013 0.000 0.942 9 K CA -0.971 55.319 56.287 0.004 0.000 0.816 9 K CB 1.618 34.126 32.500 0.014 0.000 1.155 9 K HN 0.641 nan 8.250 nan 0.000 0.428 10 R N 1.011 121.491 120.500 -0.033 0.000 2.210 10 R HA 0.088 4.434 4.340 0.010 0.000 0.203 10 R C 0.526 176.738 176.300 -0.148 0.000 1.010 10 R CA 0.544 56.600 56.100 -0.073 0.000 1.008 10 R CB -1.144 29.113 30.300 -0.071 0.000 0.923 10 R HN 0.667 nan 8.270 nan 0.000 0.469 11 A N 1.890 124.638 122.820 -0.120 0.000 2.639 11 A HA -0.059 4.268 4.320 0.010 0.000 0.229 11 A C -0.623 176.860 177.584 -0.168 0.000 1.062 11 A CA 0.080 52.022 52.037 -0.159 0.000 0.761 11 A CB -0.468 18.529 19.000 -0.006 0.000 0.988 11 A HN 0.350 nan 8.150 nan 0.000 0.510 12 Y N 2.150 122.476 120.300 0.044 0.000 2.620 12 Y HA 0.248 4.803 4.550 0.009 0.000 0.330 12 Y C -0.791 175.139 175.900 0.050 0.000 1.186 12 Y CA -0.738 57.381 58.100 0.032 0.000 1.467 12 Y CB -0.235 38.230 38.460 0.008 0.000 1.262 12 Y HN 0.582 nan 8.280 nan 0.000 0.550 13 P HA -0.092 nan 4.420 nan 0.000 0.271 13 P C -1.156 176.247 177.300 0.170 0.000 1.233 13 P CA -0.254 62.935 63.100 0.149 0.000 0.789 13 P CB 0.643 32.403 31.700 0.101 0.000 0.951 14 Y N 0.629 120.961 120.300 0.054 0.000 2.304 14 Y HA 0.319 4.875 4.550 0.010 0.000 0.328 14 Y C 0.182 176.095 175.900 0.022 0.000 1.123 14 Y CA 0.051 58.175 58.100 0.040 0.000 1.218 14 Y CB 0.909 39.390 38.460 0.035 0.000 1.207 14 Y HN 0.449 nan 8.280 nan 0.000 0.495 15 E N 1.422 121.154 120.200 -0.779 0.000 2.442 15 E HA 0.470 4.826 4.350 0.010 0.000 0.271 15 E C -1.450 174.719 176.600 -0.718 0.000 1.002 15 E CA -1.268 54.758 56.400 -0.625 0.000 0.864 15 E CB 1.952 31.488 29.700 -0.273 0.000 1.573 15 E HN 0.541 nan 8.360 nan 0.000 0.456 16 T N -0.927 113.389 114.554 -0.397 0.000 2.890 16 T HA 0.271 4.627 4.350 0.010 0.000 0.295 16 T C -0.420 174.170 174.700 -0.184 0.000 0.993 16 T CA -1.047 60.893 62.100 -0.267 0.000 0.979 16 T CB 1.176 69.932 68.868 -0.186 0.000 0.967 16 T HN 0.225 nan 8.240 nan 0.000 0.441 17 E N 2.692 122.798 120.200 -0.157 0.000 2.966 17 E HA -0.052 4.304 4.350 0.010 0.000 0.254 17 E C -0.024 176.462 176.600 -0.190 0.000 0.923 17 E CA 0.638 56.952 56.400 -0.143 0.000 0.960 17 E CB 0.453 30.081 29.700 -0.120 0.000 0.901 17 E HN 0.570 nan 8.360 nan 0.000 0.525 18 K N 4.109 124.418 120.400 -0.152 0.000 2.310 18 K HA 0.148 4.474 4.320 0.010 0.000 0.290 18 K C 0.100 176.571 176.600 -0.215 0.000 1.077 18 K CA -0.175 56.020 56.287 -0.152 0.000 0.922 18 K CB 0.690 33.132 32.500 -0.096 0.000 1.057 18 K HN 0.129 nan 8.250 nan 0.000 0.479 19 R N 2.729 123.043 120.500 -0.310 0.000 2.216 19 R HA 0.127 4.473 4.340 0.010 0.000 0.332 19 R C -0.069 176.122 176.300 -0.182 0.000 1.056 19 R CA -0.602 55.231 56.100 -0.444 0.000 0.901 19 R CB 0.589 30.568 30.300 -0.535 0.000 1.039 19 R HN 0.505 nan 8.270 nan 0.000 0.456 20 D N 1.859 122.229 120.400 -0.050 0.000 2.393 20 D HA -0.012 4.634 4.640 0.010 0.000 0.246 20 D C 1.064 177.365 176.300 0.002 0.000 1.275 20 D CA 0.008 54.009 54.000 0.001 0.000 0.979 20 D CB 0.904 41.731 40.800 0.046 0.000 1.101 20 D HN 0.208 nan 8.370 nan 0.000 0.505 21 K N -0.905 119.494 120.400 -0.003 0.000 2.211 21 K HA -0.081 4.245 4.320 0.010 0.000 0.204 21 K C 0.648 177.256 176.600 0.012 0.000 1.047 21 K CA 0.936 57.221 56.287 -0.004 0.000 0.935 21 K CB 0.097 32.590 32.500 -0.011 0.000 0.728 21 K HN 0.191 nan 8.250 nan 0.000 0.452 22 T N -0.384 114.188 114.554 0.029 0.000 2.985 22 T HA 0.209 4.565 4.350 0.010 0.000 0.315 22 T C -2.071 172.681 174.700 0.087 0.000 1.001 22 T CA -0.705 61.417 62.100 0.038 0.000 1.016 22 T CB 0.087 68.956 68.868 0.002 0.000 0.993 22 T HN 0.050 nan 8.240 nan 0.000 0.454 23 Y N 5.416 125.684 120.300 -0.054 0.000 2.335 23 Y HA 0.606 5.162 4.550 0.011 0.000 0.339 23 Y C -0.240 175.624 175.900 -0.060 0.000 0.987 23 Y CA -1.163 56.901 58.100 -0.059 0.000 1.140 23 Y CB 0.973 39.401 38.460 -0.052 0.000 1.173 23 Y HN 0.647 nan 8.280 nan 0.000 0.486 24 L N 5.890 126.869 121.223 -0.406 0.000 3.347 24 L HA 0.404 4.750 4.340 0.010 0.000 0.306 24 L C 0.934 177.513 176.870 -0.485 0.000 1.301 24 L CA 0.153 54.786 54.840 -0.345 0.000 0.985 24 L CB 0.484 42.422 42.059 -0.202 0.000 1.400 24 L HN 0.766 nan 8.230 nan 0.000 0.601 25 A N -0.366 121.906 122.820 -0.914 0.000 2.343 25 A HA 0.410 4.736 4.320 0.010 0.000 0.223 25 A C 1.246 178.556 177.584 -0.456 0.000 1.214 25 A CA 0.285 51.893 52.037 -0.716 0.000 0.900 25 A CB 0.320 18.845 19.000 -0.793 0.000 0.942 25 A HN 0.375 nan 8.150 nan 0.000 0.507 26 L N -0.743 120.265 121.223 -0.358 0.000 3.267 26 L HA 0.241 4.587 4.340 0.010 0.000 0.289 26 L C -0.356 176.507 176.870 -0.012 0.000 1.260 26 L CA -0.217 54.577 54.840 -0.077 0.000 1.034 26 L CB -0.276 41.861 42.059 0.130 0.000 1.413 26 L HN 0.472 nan 8.230 nan 0.000 0.594 27 N N 1.470 120.130 118.700 -0.067 0.000 2.725 27 N HA -0.201 4.545 4.740 0.010 0.000 0.251 27 N C -0.303 175.277 175.510 0.117 0.000 1.031 27 N CA 0.410 53.476 53.050 0.026 0.000 0.720 27 N CB -0.573 37.972 38.487 0.097 0.000 0.930 27 N HN 0.521 nan 8.380 nan 0.000 0.543 28 E N 0.476 120.731 120.200 0.092 0.000 2.266 28 E HA 0.192 4.548 4.350 0.010 0.000 0.277 28 E C 0.140 176.820 176.600 0.134 0.000 1.018 28 E CA -0.848 55.635 56.400 0.137 0.000 0.840 28 E CB 0.718 30.501 29.700 0.139 0.000 1.082 28 E HN 0.154 nan 8.360 nan 0.000 0.395 29 N N 3.531 122.350 118.700 0.199 0.000 2.412 29 N HA -0.027 4.719 4.740 0.010 0.000 0.258 29 N C -1.457 174.116 175.510 0.105 0.000 1.236 29 N CA -1.050 52.137 53.050 0.228 0.000 0.882 29 N CB 0.842 39.532 38.487 0.338 0.000 1.066 29 N HN 0.347 nan 8.380 nan 0.000 0.465 30 P HA -0.070 nan 4.420 nan 0.000 0.219 30 P C -0.175 176.931 177.300 -0.323 0.000 1.150 30 P CA 1.102 64.017 63.100 -0.308 0.000 0.814 30 P CB 0.101 31.423 31.700 -0.630 0.000 0.787 31 F N 2.134 122.121 119.950 0.062 0.000 2.394 31 F HA 0.409 4.942 4.527 0.010 0.000 0.340 31 F C -1.528 174.324 175.800 0.087 0.000 1.105 31 F CA -3.046 54.972 58.000 0.030 0.000 1.124 31 F CB -0.265 38.714 39.000 -0.035 0.000 1.145 31 F HN -0.152 nan 8.300 nan 0.000 0.505 32 P HA -0.068 nan 4.420 nan 0.000 0.272 32 P C -0.600 176.866 177.300 0.276 0.000 1.254 32 P CA -0.215 63.020 63.100 0.224 0.000 0.795 32 P CB 0.606 32.400 31.700 0.156 0.000 1.022 33 F N 1.483 121.528 119.950 0.159 0.000 2.504 33 F HA 0.258 4.792 4.527 0.010 0.000 0.369 33 F C -1.818 174.067 175.800 0.143 0.000 1.082 33 F CA -2.390 55.735 58.000 0.207 0.000 1.216 33 F CB -0.595 38.538 39.000 0.221 0.000 1.108 33 F HN 0.162 nan 8.300 nan 0.000 0.554 34 P HA -0.117 nan 4.420 nan 0.000 0.257 34 P C 0.459 177.623 177.300 -0.227 0.000 1.153 34 P CA 0.712 63.574 63.100 -0.397 0.000 0.762 34 P CB 0.371 31.717 31.700 -0.589 0.000 0.743 35 E N 2.319 122.470 120.200 -0.081 0.000 2.118 35 E HA -0.232 4.124 4.350 0.010 0.000 0.195 35 E C 1.107 177.695 176.600 -0.021 0.000 0.992 35 E CA 1.206 57.607 56.400 0.001 0.000 0.804 35 E CB 0.039 29.737 29.700 -0.004 0.000 0.741 35 E HN 0.499 nan 8.360 nan 0.000 0.458 36 D N 0.307 120.655 120.400 -0.086 0.000 2.097 36 D HA -0.171 4.475 4.640 0.010 0.000 0.195 36 D C 2.109 178.350 176.300 -0.098 0.000 0.989 36 D CA 0.894 54.843 54.000 -0.084 0.000 0.827 36 D CB -0.160 40.576 40.800 -0.106 0.000 0.966 36 D HN 0.270 nan 8.370 nan 0.000 0.456 37 L N 0.888 121.995 121.223 -0.192 0.000 2.083 37 L HA -0.136 4.210 4.340 0.010 0.000 0.209 37 L C 2.656 179.588 176.870 0.103 0.000 1.083 37 L CA 0.496 55.231 54.840 -0.176 0.000 0.752 37 L CB -0.464 41.365 42.059 -0.384 0.000 0.899 37 L HN -0.075 nan 8.230 nan 0.000 0.433 38 V N 0.126 120.190 119.914 0.249 0.000 2.324 38 V HA -0.317 3.809 4.120 0.010 0.000 0.250 38 V C 2.084 178.325 176.094 0.244 0.000 1.060 38 V CA 2.080 64.625 62.300 0.409 0.000 1.042 38 V CB -0.586 31.483 31.823 0.410 0.000 0.650 38 V HN 0.442 nan 8.190 nan 0.000 0.450 39 D N -0.318 120.154 120.400 0.119 0.000 2.084 39 D HA -0.167 4.479 4.640 0.010 0.000 0.196 39 D C 2.166 178.511 176.300 0.076 0.000 0.985 39 D CA 1.421 55.470 54.000 0.082 0.000 0.826 39 D CB -0.337 40.478 40.800 0.026 0.000 0.978 39 D HN 0.502 nan 8.370 nan 0.000 0.456 40 E N 0.723 120.933 120.200 0.018 0.000 2.097 40 E HA -0.171 4.185 4.350 0.010 0.000 0.196 40 E C 1.925 178.495 176.600 -0.049 0.000 1.000 40 E CA 0.909 57.300 56.400 -0.015 0.000 0.804 40 E CB -0.299 29.363 29.700 -0.063 0.000 0.740 40 E HN 0.079 nan 8.360 nan 0.000 0.454 41 V N -0.092 119.761 119.914 -0.101 0.000 2.255 41 V HA -0.245 3.881 4.120 0.010 0.000 0.247 41 V C 2.072 177.985 176.094 -0.301 0.000 1.051 41 V CA 2.128 64.229 62.300 -0.333 0.000 1.018 41 V CB -0.647 30.724 31.823 -0.752 0.000 0.641 41 V HN 0.281 nan 8.190 nan 0.000 0.445 42 F N -0.192 119.643 119.950 -0.192 0.000 2.502 42 F HA -0.008 4.525 4.527 0.010 0.000 0.298 42 F C 2.465 178.224 175.800 -0.068 0.000 1.111 42 F CA 1.050 58.983 58.000 -0.112 0.000 1.445 42 F CB -0.392 38.571 39.000 -0.062 0.000 1.081 42 F HN -0.019 nan 8.300 nan 0.000 0.558 43 R N 0.983 121.532 120.500 0.081 0.000 2.148 43 R HA -0.038 4.308 4.340 0.010 0.000 0.223 43 R C 1.894 178.198 176.300 0.005 0.000 1.088 43 R CA 1.104 57.230 56.100 0.044 0.000 0.985 43 R CB -0.107 30.213 30.300 0.033 0.000 0.880 43 R HN 0.227 nan 8.270 nan 0.000 0.451 44 R N -0.005 120.469 120.500 -0.043 0.000 2.223 44 R HA 0.057 4.403 4.340 0.010 0.000 0.198 44 R C 0.470 176.742 176.300 -0.045 0.000 0.984 44 R CA -0.335 55.734 56.100 -0.051 0.000 1.018 44 R CB -0.192 30.051 30.300 -0.095 0.000 0.945 44 R HN -0.014 nan 8.270 nan 0.000 0.479 45 L N 3.119 124.280 121.223 -0.103 0.000 2.667 45 L HA -0.067 4.279 4.340 0.010 0.000 0.278 45 L C -0.126 176.772 176.870 0.045 0.000 1.217 45 L CA 0.552 55.355 54.840 -0.062 0.000 0.935 45 L CB -0.102 41.837 42.059 -0.199 0.000 1.193 45 L HN 0.032 nan 8.230 nan 0.000 0.493 46 N N 3.090 121.862 118.700 0.120 0.000 2.462 46 N HA 0.022 4.768 4.740 0.010 0.000 0.242 46 N C 0.918 176.382 175.510 -0.077 0.000 1.010 46 N CA 0.545 53.592 53.050 -0.005 0.000 0.939 46 N CB 1.206 39.662 38.487 -0.052 0.000 1.127 46 N HN 0.839 nan 8.380 nan 0.000 0.509 47 S N 3.215 118.892 115.700 -0.039 0.000 2.393 47 S HA -0.283 4.194 4.470 0.010 0.000 0.235 47 S C 0.937 175.483 174.600 -0.089 0.000 1.061 47 S CA 1.915 60.088 58.200 -0.045 0.000 1.129 47 S CB -0.369 62.820 63.200 -0.019 0.000 1.011 47 S HN 0.780 nan 8.310 nan 0.000 0.436 48 D N -0.478 119.867 120.400 -0.092 0.000 2.504 48 D HA 0.428 5.074 4.640 0.010 0.000 0.243 48 D C 0.694 176.895 176.300 -0.166 0.000 1.203 48 D CA 0.585 54.523 54.000 -0.105 0.000 0.847 48 D CB -0.154 40.605 40.800 -0.069 0.000 0.973 48 D HN 0.395 nan 8.370 nan 0.000 0.490 49 A N -0.778 121.878 122.820 -0.273 0.000 2.066 49 A HA 0.187 4.513 4.320 0.010 0.000 0.198 49 A C 1.818 179.133 177.584 -0.448 0.000 1.405 49 A CA -0.221 51.546 52.037 -0.450 0.000 0.973 49 A CB -0.111 18.350 19.000 -0.897 0.000 1.026 49 A HN 0.317 nan 8.150 nan 0.000 0.474 50 L N 0.690 121.707 121.223 -0.343 0.000 2.261 50 L HA -0.169 4.177 4.340 0.010 0.000 0.216 50 L C 2.454 179.201 176.870 -0.206 0.000 1.114 50 L CA 1.547 56.251 54.840 -0.227 0.000 0.777 50 L CB -0.336 41.648 42.059 -0.125 0.000 0.910 50 L HN 0.546 nan 8.230 nan 0.000 0.440 51 R N 0.936 121.321 120.500 -0.193 0.000 2.310 51 R HA 0.157 4.503 4.340 0.010 0.000 0.202 51 R C 0.695 176.872 176.300 -0.204 0.000 0.933 51 R CA 0.142 56.137 56.100 -0.174 0.000 1.054 51 R CB -0.424 29.804 30.300 -0.120 0.000 0.985 51 R HN 0.386 nan 8.270 nan 0.000 0.489 52 I N -3.473 116.968 120.570 -0.214 0.000 2.797 52 I HA 0.417 4.594 4.170 0.010 0.000 0.307 52 I C -1.040 174.924 176.117 -0.255 0.000 1.033 52 I CA -1.818 59.377 61.300 -0.174 0.000 1.071 52 I CB 1.362 39.328 38.000 -0.055 0.000 1.255 52 I HN -0.245 nan 8.210 nan 0.000 0.445 53 Y N 3.619 123.816 120.300 -0.171 0.000 2.640 53 Y HA 0.191 4.747 4.550 0.010 0.000 0.355 53 Y C -0.150 175.754 175.900 0.008 0.000 1.088 53 Y CA 0.384 58.276 58.100 -0.347 0.000 1.443 53 Y CB -0.389 37.593 38.460 -0.797 0.000 1.224 53 Y HN 0.428 nan 8.280 nan 0.000 0.516 54 Y N 3.134 123.489 120.300 0.091 0.000 2.336 54 Y HA 0.089 4.645 4.550 0.010 0.000 0.331 54 Y C 0.359 176.479 175.900 0.367 0.000 1.211 54 Y CA -0.999 57.213 58.100 0.187 0.000 1.346 54 Y CB 0.427 38.977 38.460 0.150 0.000 1.271 54 Y HN 0.515 nan 8.280 nan 0.000 0.538 55 D N 2.850 123.091 120.400 -0.264 0.000 2.458 55 D HA -0.037 4.609 4.640 0.010 0.000 0.243 55 D C 0.725 177.020 176.300 -0.010 0.000 1.146 55 D CA 0.356 54.272 54.000 -0.141 0.000 0.877 55 D CB 1.535 42.158 40.800 -0.295 0.000 1.176 55 D HN 0.656 nan 8.370 nan 0.000 0.461 56 S N 2.325 118.049 115.700 0.040 0.000 2.326 56 S HA -0.013 4.463 4.470 0.010 0.000 0.211 56 S C -1.785 172.855 174.600 0.068 0.000 1.031 56 S CA 0.294 58.557 58.200 0.104 0.000 0.985 56 S CB -0.445 62.773 63.200 0.030 0.000 0.961 56 S HN 0.321 nan 8.310 nan 0.000 0.436 57 P HA 0.190 nan 4.420 nan 0.000 0.267 57 P C -1.027 176.274 177.300 0.001 0.000 1.328 57 P CA -0.029 63.092 63.100 0.035 0.000 0.990 57 P CB 0.054 31.775 31.700 0.035 0.000 1.168 58 D N 2.057 122.476 120.400 0.031 0.000 2.443 58 D HA -0.082 4.565 4.640 0.010 0.000 0.239 58 D C 1.264 177.566 176.300 0.004 0.000 1.136 58 D CA 0.250 54.258 54.000 0.012 0.000 0.879 58 D CB 0.792 41.689 40.800 0.161 0.000 1.195 58 D HN 0.322 nan 8.370 nan 0.000 0.443 59 E N 1.918 122.108 120.200 -0.016 0.000 2.051 59 E HA -0.251 4.105 4.350 0.010 0.000 0.192 59 E C 1.551 178.158 176.600 0.013 0.000 0.991 59 E CA 1.518 57.916 56.400 -0.003 0.000 0.799 59 E CB 0.078 29.774 29.700 -0.007 0.000 0.748 59 E HN 0.732 nan 8.360 nan 0.000 0.449 60 E N 0.412 120.629 120.200 0.028 0.000 2.150 60 E HA -0.196 4.160 4.350 0.010 0.000 0.193 60 E C 2.243 178.849 176.600 0.010 0.000 0.985 60 E CA 0.813 57.227 56.400 0.024 0.000 0.814 60 E CB -0.339 29.383 29.700 0.036 0.000 0.752 60 E HN 0.251 nan 8.360 nan 0.000 0.466 61 L N 1.331 122.560 121.223 0.011 0.000 2.017 61 L HA -0.141 4.205 4.340 0.010 0.000 0.208 61 L C 2.166 179.021 176.870 -0.025 0.000 1.073 61 L CA 1.518 56.347 54.840 -0.019 0.000 0.745 61 L CB -0.392 41.657 42.059 -0.016 0.000 0.894 61 L HN 0.162 nan 8.230 nan 0.000 0.432 62 I N 0.088 120.654 120.570 -0.007 0.000 2.118 62 I HA -0.308 3.868 4.170 0.010 0.000 0.241 62 I C 2.552 178.658 176.117 -0.019 0.000 1.070 62 I CA 1.627 62.920 61.300 -0.010 0.000 1.327 62 I CB -1.386 36.619 38.000 0.008 0.000 1.034 62 I HN 0.430 nan 8.210 nan 0.000 0.405 63 E N 0.550 120.745 120.200 -0.007 0.000 2.097 63 E HA -0.278 4.078 4.350 0.010 0.000 0.196 63 E C 2.151 178.749 176.600 -0.004 0.000 1.000 63 E CA 1.468 57.866 56.400 -0.003 0.000 0.804 63 E CB -0.108 29.595 29.700 0.005 0.000 0.740 63 E HN 0.290 nan 8.360 nan 0.000 0.454 64 K N 0.521 120.916 120.400 -0.008 0.000 2.097 64 K HA -0.109 4.217 4.320 0.010 0.000 0.206 64 K C 1.924 178.523 176.600 -0.002 0.000 1.049 64 K CA 0.781 57.066 56.287 -0.003 0.000 0.933 64 K CB -0.123 32.365 32.500 -0.019 0.000 0.717 64 K HN 0.087 nan 8.250 nan 0.000 0.442 65 I N 0.625 121.162 120.570 -0.055 0.000 2.179 65 I HA -0.253 3.923 4.170 0.010 0.000 0.242 65 I C 1.904 178.001 176.117 -0.032 0.000 1.088 65 I CA 1.125 62.350 61.300 -0.124 0.000 1.357 65 I CB -0.879 36.954 38.000 -0.278 0.000 1.051 65 I HN 0.119 nan 8.210 nan 0.000 0.409 66 L N 0.264 121.469 121.223 -0.031 0.000 1.989 66 L HA -0.229 4.117 4.340 0.010 0.000 0.211 66 L C 2.768 179.639 176.870 0.001 0.000 1.071 66 L CA 1.884 56.706 54.840 -0.031 0.000 0.749 66 L CB -1.749 40.290 42.059 -0.033 0.000 0.890 66 L HN 0.261 nan 8.230 nan 0.000 0.431 67 S N -1.253 114.465 115.700 0.030 0.000 2.407 67 S HA -0.275 4.201 4.470 0.010 0.000 0.235 67 S C 2.027 176.699 174.600 0.120 0.000 1.036 67 S CA 1.429 59.665 58.200 0.059 0.000 1.013 67 S CB -0.315 62.923 63.200 0.063 0.000 0.820 67 S HN 0.478 nan 8.310 nan 0.000 0.476 68 Y N 1.045 121.334 120.300 -0.018 0.000 2.243 68 Y HA 0.141 4.697 4.550 0.010 0.000 0.293 68 Y C 1.724 177.636 175.900 0.020 0.000 1.124 68 Y CA 0.939 59.048 58.100 0.014 0.000 1.159 68 Y CB -0.556 37.896 38.460 -0.013 0.000 1.008 68 Y HN 0.229 nan 8.280 nan 0.000 0.527 69 L N 0.764 121.942 121.223 -0.075 0.000 2.275 69 L HA -0.092 4.254 4.340 0.010 0.000 0.215 69 L C 0.418 177.195 176.870 -0.155 0.000 1.119 69 L CA 1.694 56.424 54.840 -0.184 0.000 0.790 69 L CB -1.095 40.893 42.059 -0.119 0.000 0.919 69 L HN 0.230 nan 8.230 nan 0.000 0.443 70 D N 0.181 120.529 120.400 -0.086 0.000 2.904 70 D HA -0.166 4.480 4.640 0.010 0.000 0.231 70 D C 0.165 176.436 176.300 -0.048 0.000 1.185 70 D CA 0.980 54.950 54.000 -0.050 0.000 0.783 70 D CB -0.429 40.353 40.800 -0.031 0.000 0.961 70 D HN 0.515 nan 8.370 nan 0.000 0.409 71 T N -2.463 112.043 114.554 -0.079 0.000 2.742 71 T HA 0.609 4.965 4.350 0.010 0.000 0.282 71 T C 0.576 175.255 174.700 -0.036 0.000 1.025 71 T CA -0.554 61.509 62.100 -0.060 0.000 1.020 71 T CB 1.778 70.474 68.868 -0.287 0.000 1.317 71 T HN -0.124 nan 8.240 nan 0.000 0.538 72 D N -0.639 119.801 120.400 0.068 0.000 2.470 72 D HA 0.164 4.810 4.640 0.010 0.000 0.238 72 D C 1.623 177.992 176.300 0.116 0.000 1.054 72 D CA 0.523 54.580 54.000 0.094 0.000 0.896 72 D CB 0.153 41.038 40.800 0.142 0.000 1.118 72 D HN 0.570 nan 8.370 nan 0.000 0.497 73 F N 0.991 120.951 119.950 0.016 0.000 2.512 73 F HA 0.251 4.784 4.527 0.010 0.000 0.296 73 F C 0.823 176.641 175.800 0.030 0.000 1.110 73 F CA -0.227 57.786 58.000 0.022 0.000 1.446 73 F CB -0.937 38.077 39.000 0.023 0.000 1.092 73 F HN -0.279 nan 8.300 nan 0.000 0.554 74 L N 2.353 123.198 121.223 -0.630 0.000 2.367 74 L HA 0.321 4.667 4.340 0.010 0.000 0.275 74 L C 0.615 177.396 176.870 -0.149 0.000 1.129 74 L CA -0.361 54.242 54.840 -0.395 0.000 0.839 74 L CB 0.797 42.564 42.059 -0.486 0.000 1.133 74 L HN 0.407 nan 8.230 nan 0.000 0.453 75 S N 1.826 117.492 115.700 -0.056 0.000 2.745 75 S HA 0.358 4.834 4.470 0.010 0.000 0.306 75 S C 0.605 175.206 174.600 0.001 0.000 1.137 75 S CA -0.864 57.326 58.200 -0.016 0.000 0.900 75 S CB 1.593 64.802 63.200 0.015 0.000 1.176 75 S HN 0.707 nan 8.310 nan 0.000 0.520 76 K N 0.196 120.602 120.400 0.010 0.000 2.442 76 K HA -0.052 4.274 4.320 0.010 0.000 0.199 76 K C 0.377 176.999 176.600 0.037 0.000 1.044 76 K CA 1.625 57.923 56.287 0.019 0.000 0.941 76 K CB -0.734 31.775 32.500 0.015 0.000 0.759 76 K HN 0.478 nan 8.250 nan 0.000 0.472 77 N N 0.639 119.365 118.700 0.044 0.000 2.336 77 N HA 0.026 4.772 4.740 0.010 0.000 0.189 77 N C -0.058 175.506 175.510 0.090 0.000 1.113 77 N CA 0.242 53.329 53.050 0.062 0.000 0.858 77 N CB 0.457 38.978 38.487 0.057 0.000 0.970 77 N HN 0.368 nan 8.380 nan 0.000 0.471 78 N N -0.960 117.790 118.700 0.084 0.000 2.205 78 N HA 0.152 4.898 4.740 0.010 0.000 0.201 78 N C -0.990 174.595 175.510 0.125 0.000 1.128 78 N CA 0.054 53.170 53.050 0.110 0.000 0.867 78 N CB 1.252 39.779 38.487 0.067 0.000 0.996 78 N HN -0.115 nan 8.380 nan 0.000 0.503 79 V N -0.223 119.759 119.914 0.112 0.000 2.656 79 V HA 0.618 4.744 4.120 0.010 0.000 0.307 79 V C -0.371 175.814 176.094 0.153 0.000 1.051 79 V CA -0.618 61.760 62.300 0.131 0.000 0.893 79 V CB 1.808 33.680 31.823 0.081 0.000 0.999 79 V HN -0.029 nan 8.190 nan 0.000 0.426 80 S N 2.368 118.189 115.700 0.201 0.000 2.671 80 S HA 0.865 5.341 4.470 0.010 0.000 0.277 80 S C -1.454 173.309 174.600 0.272 0.000 1.165 80 S CA -0.359 57.982 58.200 0.235 0.000 0.822 80 S CB 2.157 65.560 63.200 0.337 0.000 1.150 80 S HN 0.607 nan 8.310 nan 0.000 0.479 81 V N 0.336 120.423 119.914 0.289 0.000 3.126 81 V HA 0.999 5.125 4.120 0.010 0.000 0.314 81 V C 0.161 176.443 176.094 0.313 0.000 1.138 81 V CA 0.268 62.740 62.300 0.287 0.000 1.034 81 V CB 1.907 33.858 31.823 0.212 0.000 1.075 81 V HN 1.150 nan 8.190 nan 0.000 0.442 82 G N 0.953 109.911 108.800 0.263 0.000 2.704 82 G HA2 0.305 4.271 3.960 0.010 0.000 0.293 82 G HA3 0.305 4.271 3.960 0.010 0.000 0.293 82 G C -1.064 173.936 174.900 0.167 0.000 1.421 82 G CA -0.812 44.437 45.100 0.248 0.000 0.870 82 G HN 0.726 nan 8.290 nan 0.000 0.492 83 N N 0.555 119.330 118.700 0.126 0.000 2.950 83 N HA 0.448 5.194 4.740 0.010 0.000 0.313 83 N C 0.740 176.294 175.510 0.073 0.000 1.213 83 N CA 1.455 54.550 53.050 0.076 0.000 1.184 83 N CB -0.583 37.927 38.487 0.038 0.000 1.454 83 N HN 1.472 nan 8.380 nan 0.000 0.532 84 G N 0.100 108.960 108.800 0.099 0.000 2.690 84 G HA2 -0.041 3.925 3.960 0.010 0.000 0.686 84 G HA3 -0.041 3.925 3.960 0.010 0.000 0.686 84 G C 0.672 175.646 174.900 0.122 0.000 1.277 84 G CA -0.376 44.787 45.100 0.105 0.000 0.799 84 G HN 0.624 nan 8.290 nan 0.000 0.613 85 A N 0.019 122.901 122.820 0.103 0.000 2.019 85 A HA 0.033 4.359 4.320 0.010 0.000 0.219 85 A C 2.023 179.705 177.584 0.163 0.000 1.164 85 A CA 2.592 54.683 52.037 0.090 0.000 0.644 85 A CB -0.445 18.557 19.000 0.003 0.000 0.805 85 A HN 0.823 nan 8.150 nan 0.000 0.449 86 D N -0.499 120.018 120.400 0.196 0.000 2.092 86 D HA -0.187 4.459 4.640 0.010 0.000 0.193 86 D C 1.922 178.327 176.300 0.176 0.000 0.994 86 D CA 1.576 55.767 54.000 0.320 0.000 0.828 86 D CB -0.281 40.728 40.800 0.349 0.000 0.963 86 D HN 0.686 nan 8.370 nan 0.000 0.450 87 E N -0.013 120.241 120.200 0.091 0.000 2.160 87 E HA -0.171 4.185 4.350 0.010 0.000 0.195 87 E C 1.993 178.733 176.600 0.234 0.000 0.991 87 E CA 0.631 57.077 56.400 0.077 0.000 0.810 87 E CB 0.074 29.813 29.700 0.065 0.000 0.742 87 E HN 0.184 nan 8.360 nan 0.000 0.466 88 I N 1.622 122.340 120.570 0.248 0.000 2.142 88 I HA -0.295 3.882 4.170 0.010 0.000 0.240 88 I C 2.495 178.809 176.117 0.328 0.000 1.078 88 I CA 0.938 62.402 61.300 0.275 0.000 1.343 88 I CB -1.136 36.959 38.000 0.159 0.000 1.046 88 I HN 0.225 nan 8.210 nan 0.000 0.405 89 I N 0.252 121.021 120.570 0.331 0.000 2.151 89 I HA -0.365 3.811 4.170 0.010 0.000 0.243 89 I C 2.665 178.958 176.117 0.294 0.000 1.080 89 I CA 1.797 63.303 61.300 0.342 0.000 1.339 89 I CB -1.616 36.609 38.000 0.375 0.000 1.039 89 I HN 0.213 nan 8.210 nan 0.000 0.409 90 Y N 2.051 122.377 120.300 0.043 0.000 2.014 90 Y HA -0.222 4.334 4.550 0.010 0.000 0.270 90 Y C 1.900 177.836 175.900 0.060 0.000 1.145 90 Y CA 1.972 60.008 58.100 -0.106 0.000 1.106 90 Y CB -0.357 37.911 38.460 -0.321 0.000 0.968 90 Y HN 0.045 nan 8.280 nan 0.000 0.484 97 D N 0.657 121.190 120.400 0.220 0.000 2.097 97 D HA -0.117 4.529 4.640 0.010 0.000 0.195 97 D C 0.442 176.839 176.300 0.162 0.000 0.989 97 D CA 1.434 55.521 54.000 0.146 0.000 0.827 97 D CB 0.323 41.189 40.800 0.110 0.000 0.966 97 D HN 0.455 nan 8.370 nan 0.000 0.456 98 R N -0.177 120.434 120.500 0.184 0.000 2.628 98 R HA 0.328 4.674 4.340 0.010 0.000 0.288 98 R C -1.437 174.965 176.300 0.169 0.000 0.980 98 R CA -0.496 55.699 56.100 0.158 0.000 0.891 98 R CB 1.955 32.309 30.300 0.090 0.000 1.188 98 R HN -0.191 nan 8.270 nan 0.000 0.450 99 S N 2.196 118.038 115.700 0.237 0.000 2.462 99 S HA 0.468 4.944 4.470 0.010 0.000 0.294 99 S C -0.907 173.799 174.600 0.178 0.000 1.144 99 S CA -0.566 57.819 58.200 0.308 0.000 1.088 99 S CB 1.669 65.195 63.200 0.544 0.000 1.009 99 S HN 0.331 nan 8.310 nan 0.000 0.484 100 V N 5.348 125.307 119.914 0.075 0.000 2.444 100 V HA 0.659 4.785 4.120 0.010 0.000 0.294 100 V C -0.780 175.142 176.094 -0.288 0.000 1.022 100 V CA -0.685 61.487 62.300 -0.214 0.000 0.850 100 V CB 0.565 32.266 31.823 -0.203 0.000 0.992 100 V HN 0.839 nan 8.190 nan 0.000 0.426 101 F N 1.916 121.605 119.950 -0.434 0.000 2.675 101 F HA 0.873 5.407 4.527 0.011 0.000 0.324 101 F C -1.156 174.217 175.800 -0.712 0.000 1.106 101 F CA -1.620 56.013 58.000 -0.611 0.000 0.970 101 F CB 1.690 40.595 39.000 -0.159 0.000 1.385 101 F HN 0.241 nan 8.300 nan 0.000 0.489 102 F N 1.505 121.702 119.950 0.412 0.000 2.646 102 F HA 0.438 4.970 4.527 0.009 0.000 0.364 102 F C -2.650 173.336 175.800 0.309 0.000 1.137 102 F CA -2.382 55.787 58.000 0.282 0.000 1.085 102 F CB 1.233 40.352 39.000 0.199 0.000 1.331 102 F HN 0.105 nan 8.300 nan 0.000 0.472 103 P HA 0.052 nan 4.420 nan 0.000 0.267 103 P C -2.597 174.856 177.300 0.254 0.000 1.200 103 P CA -1.153 62.136 63.100 0.315 0.000 0.772 103 P CB 0.406 32.267 31.700 0.268 0.000 0.855 104 P HA 0.132 nan 4.420 nan 0.000 0.282 104 P C -0.258 177.136 177.300 0.157 0.000 1.274 104 P CA 0.421 63.578 63.100 0.096 0.000 0.770 104 P CB 0.751 32.394 31.700 -0.096 0.000 0.867 105 T N 2.504 117.178 114.554 0.200 0.000 2.654 105 T HA 0.243 4.599 4.350 0.010 0.000 0.289 105 T C -1.222 173.560 174.700 0.137 0.000 1.062 105 T CA -0.555 61.704 62.100 0.266 0.000 1.041 105 T CB 0.291 69.444 68.868 0.473 0.000 1.417 105 T HN 0.155 nan 8.240 nan 0.000 0.510 106 Y N 2.596 122.811 120.300 -0.142 0.000 2.802 106 Y HA 0.170 4.726 4.550 0.010 0.000 0.351 106 Y C 1.843 177.414 175.900 -0.549 0.000 1.237 106 Y CA 0.223 58.022 58.100 -0.502 0.000 1.599 106 Y CB -0.072 37.732 38.460 -1.092 0.000 1.214 106 Y HN 0.661 nan 8.280 nan 0.000 0.520 107 S N 2.038 117.431 115.700 -0.511 0.000 2.420 107 S HA -0.248 4.228 4.470 0.010 0.000 0.237 107 S C 1.897 176.016 174.600 -0.802 0.000 1.023 107 S CA 1.442 59.346 58.200 -0.495 0.000 0.991 107 S CB -1.117 61.902 63.200 -0.303 0.000 0.792 107 S HN 0.784 nan 8.310 nan 0.000 0.488 108 C N 0.407 118.849 119.300 -1.430 0.000 2.448 108 C HA 0.123 4.589 4.460 0.010 0.000 0.280 108 C C 2.255 176.528 174.990 -1.196 0.000 1.398 108 C CA -0.194 57.920 59.018 -1.506 0.000 1.774 108 C CB -1.728 24.818 27.740 -1.990 0.000 1.888 108 C HN 0.574 nan 8.230 nan 0.000 0.519 109 Y N 1.433 121.128 120.300 -1.008 0.000 2.053 109 Y HA -0.231 4.325 4.550 0.009 0.000 0.277 109 Y C 2.687 177.991 175.900 -0.994 0.000 1.159 109 Y CA 1.706 59.175 58.100 -1.052 0.000 1.125 109 Y CB -1.134 36.409 38.460 -1.528 0.000 0.969 109 Y HN 0.287 nan 8.280 nan 0.000 0.492 110 R N 0.102 120.180 120.500 -0.704 0.000 2.080 110 R HA -0.180 4.166 4.340 0.010 0.000 0.236 110 R C 2.059 178.189 176.300 -0.283 0.000 1.137 110 R CA 1.999 57.889 56.100 -0.350 0.000 0.943 110 R CB -0.384 29.903 30.300 -0.023 0.000 0.846 110 R HN 0.205 nan 8.270 nan 0.000 0.431 111 I N 0.569 120.985 120.570 -0.257 0.000 2.127 111 I HA -0.284 3.893 4.170 0.010 0.000 0.241 111 I C 2.302 178.457 176.117 0.062 0.000 1.075 111 I CA 1.445 62.690 61.300 -0.093 0.000 1.334 111 I CB -1.463 36.416 38.000 -0.202 0.000 1.040 111 I HN 0.128 nan 8.210 nan 0.000 0.405 112 F N 1.445 121.330 119.950 -0.108 0.000 2.126 112 F HA -0.155 4.379 4.527 0.011 0.000 0.299 112 F C 2.708 178.448 175.800 -0.100 0.000 1.096 112 F CA 0.792 58.778 58.000 -0.024 0.000 1.255 112 F CB -1.644 37.359 39.000 0.005 0.000 0.997 112 F HN 0.069 nan 8.300 nan 0.000 0.479 113 A N 0.196 123.019 122.820 0.004 0.000 1.896 113 A HA -0.302 4.024 4.320 0.010 0.000 0.220 113 A C 2.337 179.909 177.584 -0.021 0.000 1.206 113 A CA 2.425 54.409 52.037 -0.089 0.000 0.647 113 A CB -0.869 17.871 19.000 -0.433 0.000 0.828 113 A HN 0.378 nan 8.150 nan 0.000 0.455 114 K N -0.770 119.616 120.400 -0.023 0.000 2.097 114 K HA 0.026 4.352 4.320 0.010 0.000 0.205 114 K C 2.379 179.030 176.600 0.085 0.000 1.050 114 K CA 0.934 57.266 56.287 0.074 0.000 0.938 114 K CB -0.325 32.227 32.500 0.088 0.000 0.718 114 K HN 0.471 nan 8.250 nan 0.000 0.442 115 A N 1.054 123.941 122.820 0.112 0.000 1.865 115 A HA -0.155 4.171 4.320 0.010 0.000 0.217 115 A C 2.358 179.964 177.584 0.037 0.000 1.191 115 A CA 1.635 53.745 52.037 0.122 0.000 0.623 115 A CB -0.796 18.351 19.000 0.244 0.000 0.826 115 A HN 0.082 nan 8.150 nan 0.000 0.444 116 V N -1.025 118.848 119.914 -0.067 0.000 2.515 116 V HA 0.110 4.236 4.120 0.010 0.000 0.250 116 V C 1.952 178.023 176.094 -0.038 0.000 1.058 116 V CA 1.764 63.969 62.300 -0.158 0.000 1.064 116 V CB -0.882 30.752 31.823 -0.315 0.000 0.675 116 V HN 1.325 nan 8.190 nan 0.000 0.461 117 G N -0.704 108.110 108.800 0.024 0.000 2.131 117 G HA2 -0.096 3.871 3.960 0.010 0.000 0.223 117 G HA3 -0.096 3.871 3.960 0.010 0.000 0.223 117 G C 0.207 175.166 174.900 0.098 0.000 0.990 117 G CA 0.190 45.330 45.100 0.067 0.000 0.671 117 G HN 1.003 nan 8.290 nan 0.000 0.521 118 A N -0.258 122.629 122.820 0.112 0.000 2.386 118 A HA 0.629 4.955 4.320 0.010 0.000 0.246 118 A C 0.711 178.451 177.584 0.259 0.000 1.089 118 A CA 0.724 52.859 52.037 0.163 0.000 0.790 118 A CB 0.440 19.546 19.000 0.176 0.000 1.042 118 A HN 0.621 nan 8.150 nan 0.000 0.497 119 K N 0.153 120.695 120.400 0.236 0.000 2.172 119 K HA 0.547 4.873 4.320 0.010 0.000 0.276 119 K C -1.236 175.555 176.600 0.317 0.000 1.013 119 K CA -0.242 56.177 56.287 0.221 0.000 0.913 119 K CB 0.451 33.020 32.500 0.113 0.000 1.055 119 K HN 0.620 nan 8.250 nan 0.000 0.461 120 F N 2.266 122.236 119.950 0.034 0.000 2.662 120 F HA 0.602 5.135 4.527 0.010 0.000 0.312 120 F C -2.121 173.590 175.800 -0.150 0.000 1.113 120 F CA -1.386 56.586 58.000 -0.046 0.000 0.951 120 F CB 1.110 40.119 39.000 0.016 0.000 1.344 120 F HN 0.202 nan 8.300 nan 0.000 0.462 121 L N 2.278 123.353 121.223 -0.247 0.000 2.470 121 L HA 0.474 4.820 4.340 0.010 0.000 0.268 121 L C -1.369 175.289 176.870 -0.353 0.000 0.964 121 L CA -0.263 54.391 54.840 -0.311 0.000 0.839 121 L CB 2.107 44.057 42.059 -0.180 0.000 1.276 121 L HN 0.931 nan 8.230 nan 0.000 0.403 122 E N 4.378 124.438 120.200 -0.234 0.000 2.109 122 E HA 0.436 4.792 4.350 0.010 0.000 0.278 122 E C -0.951 175.668 176.600 0.032 0.000 0.954 122 E CA -0.561 55.759 56.400 -0.133 0.000 0.779 122 E CB 2.438 32.168 29.700 0.049 0.000 1.093 122 E HN 0.307 nan 8.360 nan 0.000 0.401 123 V N 5.156 125.169 119.914 0.165 0.000 2.304 123 V HA 0.229 4.355 4.120 0.010 0.000 0.278 123 V C -2.248 174.050 176.094 0.340 0.000 1.018 123 V CA -2.272 60.189 62.300 0.269 0.000 0.814 123 V CB 0.918 32.947 31.823 0.343 0.000 1.021 123 V HN 0.548 nan 8.190 nan 0.000 0.440 124 P HA 0.005 nan 4.420 nan 0.000 0.266 124 P C -0.059 177.324 177.300 0.139 0.000 1.180 124 P CA 0.438 63.648 63.100 0.182 0.000 0.765 124 P CB 0.577 32.349 31.700 0.120 0.000 0.806 125 L N 1.771 123.079 121.223 0.140 0.000 2.439 125 L HA 0.209 4.555 4.340 0.010 0.000 0.261 125 L C 1.165 178.053 176.870 0.030 0.000 1.153 125 L CA -0.405 54.478 54.840 0.072 0.000 0.808 125 L CB 0.240 42.380 42.059 0.135 0.000 1.126 125 L HN 0.364 nan 8.230 nan 0.000 0.460 126 T N 0.196 114.749 114.554 -0.002 0.000 2.724 126 T HA -0.084 4.272 4.350 0.010 0.000 0.324 126 T C 1.109 175.797 174.700 -0.021 0.000 1.071 126 T CA -0.224 61.868 62.100 -0.013 0.000 1.061 126 T CB 0.489 69.345 68.868 -0.021 0.000 0.990 126 T HN 0.553 nan 8.240 nan 0.000 0.543 127 K N 0.183 120.565 120.400 -0.029 0.000 2.280 127 K HA -0.113 4.213 4.320 0.010 0.000 0.202 127 K C 0.613 177.163 176.600 -0.083 0.000 1.047 127 K CA 1.208 57.464 56.287 -0.051 0.000 0.942 127 K CB 0.097 32.566 32.500 -0.051 0.000 0.739 127 K HN 0.400 nan 8.250 nan 0.000 0.457 128 D N 0.428 120.786 120.400 -0.069 0.000 2.388 128 D HA 0.093 4.739 4.640 0.010 0.000 0.221 128 D C -0.211 176.023 176.300 -0.109 0.000 1.133 128 D CA 0.085 54.035 54.000 -0.083 0.000 0.831 128 D CB 0.260 41.031 40.800 -0.049 0.000 0.962 128 D HN 0.152 nan 8.370 nan 0.000 0.502 129 L N 0.362 121.510 121.223 -0.124 0.000 3.550 129 L HA -0.283 4.063 4.340 0.010 0.000 0.523 129 L C -0.169 176.737 176.870 0.060 0.000 1.312 129 L CA 0.648 55.364 54.840 -0.207 0.000 0.864 129 L CB -1.402 40.194 42.059 -0.772 0.000 1.592 129 L HN 0.039 nan 8.230 nan 0.000 0.859 130 R N 0.298 120.867 120.500 0.115 0.000 2.750 130 R HA 0.685 5.031 4.340 0.010 0.000 0.281 130 R C -0.044 176.258 176.300 0.004 0.000 0.972 130 R CA -1.148 55.047 56.100 0.160 0.000 0.912 130 R CB 2.077 32.418 30.300 0.068 0.000 1.187 130 R HN 0.108 nan 8.270 nan 0.000 0.464 131 I N 4.893 125.376 120.570 -0.146 0.000 2.587 131 I HA 0.042 4.218 4.170 0.010 0.000 0.284 131 I C -1.393 174.516 176.117 -0.346 0.000 1.134 131 I CA -1.140 59.875 61.300 -0.476 0.000 1.410 131 I CB 0.177 37.815 38.000 -0.604 0.000 1.392 131 I HN 0.302 nan 8.210 nan 0.000 0.545 132 P HA 0.122 nan 4.420 nan 0.000 0.277 132 P C -0.575 176.621 177.300 -0.174 0.000 1.276 132 P CA -0.473 62.506 63.100 -0.201 0.000 0.788 132 P CB 0.603 32.218 31.700 -0.141 0.000 1.114 133 E N -0.481 119.664 120.200 -0.092 0.000 2.373 133 E HA 0.300 4.656 4.350 0.010 0.000 0.267 133 E C -0.260 176.319 176.600 -0.034 0.000 1.032 133 E CA -0.161 56.202 56.400 -0.061 0.000 0.889 133 E CB 0.741 30.419 29.700 -0.038 0.000 0.984 133 E HN 0.279 nan 8.360 nan 0.000 0.425 134 V N 0.033 119.937 119.914 -0.017 0.000 2.711 134 V HA 0.232 4.359 4.120 0.010 0.000 0.304 134 V C 0.560 176.663 176.094 0.016 0.000 1.097 134 V CA -1.212 61.103 62.300 0.025 0.000 0.906 134 V CB 1.671 33.548 31.823 0.090 0.000 1.015 134 V HN 0.658 nan 8.190 nan 0.000 0.427 135 N N 2.021 120.731 118.700 0.016 0.000 2.601 135 N HA -0.023 4.723 4.740 0.010 0.000 0.201 135 N C 0.236 175.753 175.510 0.011 0.000 1.355 135 N CA 0.080 53.135 53.050 0.008 0.000 0.880 135 N CB 0.116 38.606 38.487 0.005 0.000 1.071 135 N HN 0.609 nan 8.380 nan 0.000 0.454 136 V N -0.030 119.894 119.914 0.017 0.000 2.963 136 V HA 0.550 4.676 4.120 0.010 0.000 0.306 136 V C 1.177 177.275 176.094 0.007 0.000 1.077 136 V CA 0.226 62.535 62.300 0.015 0.000 1.124 136 V CB 0.881 32.718 31.823 0.024 0.000 0.987 136 V HN 0.591 nan 8.190 nan 0.000 0.487 137 G N 1.673 110.481 108.800 0.013 0.000 2.430 137 G HA2 0.384 4.350 3.960 0.010 0.000 0.300 137 G HA3 0.384 4.350 3.960 0.010 0.000 0.300 137 G C -0.964 173.963 174.900 0.044 0.000 1.330 137 G CA -0.743 44.368 45.100 0.018 0.000 0.813 137 G HN 0.676 nan 8.290 nan 0.000 0.487 138 E N -0.684 119.551 120.200 0.059 0.000 2.565 138 E HA 0.295 4.651 4.350 0.010 0.000 0.268 138 E C 1.457 178.128 176.600 0.119 0.000 1.000 138 E CA 1.948 58.409 56.400 0.102 0.000 0.964 138 E CB 0.116 29.872 29.700 0.093 0.000 0.955 138 E HN 1.928 nan 8.360 nan 0.000 0.459 139 G N 3.461 112.373 108.800 0.186 0.000 2.213 139 G HA2 -0.192 3.774 3.960 0.010 0.000 0.236 139 G HA3 -0.192 3.774 3.960 0.010 0.000 0.236 139 G C -0.355 174.689 174.900 0.240 0.000 0.991 139 G CA 0.228 45.443 45.100 0.192 0.000 0.629 139 G HN 0.614 nan 8.290 nan 0.000 0.517 140 D N -0.389 120.120 120.400 0.182 0.000 2.269 140 D HA 0.633 5.279 4.640 0.010 0.000 0.244 140 D C -0.397 175.837 176.300 -0.110 0.000 0.992 140 D CA -0.323 53.727 54.000 0.083 0.000 0.894 140 D CB 2.410 43.225 40.800 0.024 0.000 1.248 140 D HN 0.384 nan 8.370 nan 0.000 0.468 141 V N 1.609 121.327 119.914 -0.327 0.000 2.487 141 V HA 0.441 4.567 4.120 0.010 0.000 0.298 141 V C -1.093 174.711 176.094 -0.484 0.000 1.028 141 V CA -0.661 61.162 62.300 -0.794 0.000 0.860 141 V CB 1.755 32.693 31.823 -1.475 0.000 0.991 141 V HN 0.296 nan 8.190 nan 0.000 0.427 142 V N 8.272 127.915 119.914 -0.452 0.000 2.334 142 V HA 0.563 4.690 4.120 0.010 0.000 0.281 142 V C -0.721 175.141 176.094 -0.387 0.000 1.016 142 V CA -0.401 61.713 62.300 -0.311 0.000 0.832 142 V CB 1.070 32.810 31.823 -0.138 0.000 0.999 142 V HN 0.741 nan 8.190 nan 0.000 0.439 143 F N 7.434 127.249 119.950 -0.225 0.000 2.471 143 F HA 0.502 5.035 4.527 0.009 0.000 0.365 143 F C 0.599 176.324 175.800 -0.124 0.000 1.095 143 F CA -0.129 57.694 58.000 -0.296 0.000 1.174 143 F CB 0.677 39.187 39.000 -0.816 0.000 1.105 143 F HN 0.329 nan 8.300 nan 0.000 0.535 144 I N 6.470 127.150 120.570 0.182 0.000 2.563 144 I HA 0.211 4.387 4.170 0.010 0.000 0.276 144 I C -2.482 173.865 176.117 0.383 0.000 1.074 144 I CA -1.959 59.519 61.300 0.297 0.000 1.124 144 I CB 1.635 39.732 38.000 0.161 0.000 1.225 144 I HN 0.280 nan 8.210 nan 0.000 0.482 145 P HA 0.113 nan 4.420 nan 0.000 0.279 145 P C -0.995 176.517 177.300 0.353 0.000 1.318 145 P CA -0.094 63.242 63.100 0.393 0.000 0.819 145 P CB 0.870 32.808 31.700 0.397 0.000 0.927 146 N N 5.105 123.963 118.700 0.264 0.000 2.407 146 N HA 0.407 5.153 4.740 0.010 0.000 0.277 146 N C -2.722 172.849 175.510 0.102 0.000 0.995 146 N CA -2.777 50.366 53.050 0.155 0.000 0.903 146 N CB 0.975 39.582 38.487 0.201 0.000 1.218 146 N HN 0.123 nan 8.380 nan 0.000 0.487 147 P HA 0.069 nan 4.420 nan 0.000 0.268 147 P C -0.653 176.662 177.300 0.025 0.000 1.205 147 P CA -0.115 62.938 63.100 -0.078 0.000 0.771 147 P CB 0.450 32.094 31.700 -0.094 0.000 0.858 148 N N 2.459 121.025 118.700 -0.223 0.000 2.479 148 N HA 0.035 4.781 4.740 0.010 0.000 0.257 148 N C -0.255 175.353 175.510 0.163 0.000 1.232 148 N CA 0.239 53.259 53.050 -0.051 0.000 0.920 148 N CB 0.130 38.402 38.487 -0.360 0.000 1.105 148 N HN 0.271 nan 8.380 nan 0.000 0.444 149 N N 2.058 120.889 118.700 0.218 0.000 2.342 149 N HA 0.356 5.102 4.740 0.010 0.000 0.293 149 N C -2.327 173.169 175.510 -0.023 0.000 1.026 149 N CA -1.907 51.228 53.050 0.141 0.000 0.857 149 N CB 2.138 40.756 38.487 0.219 0.000 1.256 149 N HN 0.430 nan 8.380 nan 0.000 0.484 150 P HA 0.052 nan 4.420 nan 0.000 0.252 150 P C 1.007 178.267 177.300 -0.067 0.000 1.218 150 P CA 0.494 63.385 63.100 -0.348 0.000 0.807 150 P CB 0.261 31.391 31.700 -0.950 0.000 1.072 151 T N -3.163 111.247 114.554 -0.239 0.000 2.788 151 T HA -0.017 4.339 4.350 0.010 0.000 0.268 151 T C 1.890 176.626 174.700 0.060 0.000 1.044 151 T CA 1.741 63.712 62.100 -0.216 0.000 1.139 151 T CB -1.546 67.246 68.868 -0.127 0.000 0.867 151 T HN 0.218 nan 8.240 nan 0.000 0.454 152 G N 2.318 111.166 108.800 0.079 0.000 2.184 152 G HA2 -0.313 3.653 3.960 0.010 0.000 0.264 152 G HA3 -0.313 3.653 3.960 0.010 0.000 0.264 152 G C 0.220 174.952 174.900 -0.280 0.000 0.975 152 G CA 0.436 45.421 45.100 -0.191 0.000 0.642 152 G HN 1.248 nan 8.290 nan 0.000 0.536 153 H N -0.132 118.777 119.070 -0.269 0.000 2.822 153 H HA 0.483 5.046 4.556 0.013 0.000 0.373 153 H C -0.087 175.013 175.328 -0.379 0.000 1.223 153 H CA 0.422 56.296 56.048 -0.290 0.000 1.436 153 H CB 0.655 30.264 29.762 -0.255 0.000 1.439 153 H HN 0.247 nan 8.280 nan 0.000 0.618 154 V N 2.927 122.601 119.914 -0.399 0.000 2.398 154 V HA 0.167 4.293 4.120 0.010 0.000 0.286 154 V C 0.135 176.104 176.094 -0.209 0.000 1.026 154 V CA -0.558 61.511 62.300 -0.385 0.000 0.868 154 V CB 0.501 32.200 31.823 -0.206 0.000 0.982 154 V HN 0.570 nan 8.190 nan 0.000 0.443 155 F N 2.222 122.162 119.950 -0.018 0.000 2.410 155 F HA 0.299 4.831 4.527 0.008 0.000 0.334 155 F C 1.124 177.062 175.800 0.230 0.000 1.134 155 F CA -0.246 57.831 58.000 0.129 0.000 1.227 155 F CB 0.757 39.845 39.000 0.148 0.000 1.194 155 F HN 0.488 nan 8.300 nan 0.000 0.571 156 E N 1.817 122.262 120.200 0.408 0.000 2.319 156 E HA 0.197 4.553 4.350 0.010 0.000 0.268 156 E C 0.811 177.519 176.600 0.180 0.000 1.050 156 E CA -0.750 55.810 56.400 0.267 0.000 0.878 156 E CB 1.010 30.810 29.700 0.166 0.000 1.066 156 E HN 0.539 nan 8.360 nan 0.000 0.406 157 R N 1.847 122.329 120.500 -0.030 0.000 2.122 157 R HA -0.239 4.107 4.340 0.010 0.000 0.236 157 R C 2.089 178.384 176.300 -0.008 0.000 1.129 157 R CA 2.255 58.175 56.100 -0.300 0.000 0.925 157 R CB -0.600 29.503 30.300 -0.329 0.000 0.850 157 R HN 0.767 nan 8.270 nan 0.000 0.431 158 E N 0.750 120.960 120.200 0.017 0.000 2.273 158 E HA -0.237 4.119 4.350 0.010 0.000 0.198 158 E C 1.680 178.279 176.600 -0.002 0.000 1.002 158 E CA 1.394 57.804 56.400 0.017 0.000 0.828 158 E CB -0.184 29.524 29.700 0.013 0.000 0.747 158 E HN 0.475 nan 8.360 nan 0.000 0.491 159 E N 0.242 120.459 120.200 0.029 0.000 2.072 159 E HA -0.141 4.215 4.350 0.010 0.000 0.191 159 E C 1.884 178.458 176.600 -0.044 0.000 0.985 159 E CA 1.107 57.509 56.400 0.004 0.000 0.801 159 E CB 0.067 29.814 29.700 0.078 0.000 0.750 159 E HN 0.306 nan 8.360 nan 0.000 0.452 160 I N 0.871 121.454 120.570 0.022 0.000 2.406 160 I HA -0.161 4.016 4.170 0.010 0.000 0.249 160 I C 2.310 178.329 176.117 -0.164 0.000 1.122 160 I CA 1.004 62.306 61.300 0.004 0.000 1.431 160 I CB -0.198 37.939 38.000 0.228 0.000 1.087 160 I HN 0.093 nan 8.210 nan 0.000 0.424 161 E N 0.912 120.981 120.200 -0.218 0.000 2.268 161 E HA -0.255 4.101 4.350 0.010 0.000 0.195 161 E C 2.345 178.721 176.600 -0.374 0.000 0.995 161 E CA 0.664 56.741 56.400 -0.539 0.000 0.836 161 E CB 0.080 29.516 29.700 -0.440 0.000 0.763 161 E HN 0.335 nan 8.360 nan 0.000 0.491 162 R N 0.411 120.785 120.500 -0.209 0.000 2.073 162 R HA -0.105 4.241 4.340 0.010 0.000 0.234 162 R C 2.334 178.533 176.300 -0.169 0.000 1.134 162 R CA 1.589 57.598 56.100 -0.152 0.000 0.952 162 R CB -0.166 30.070 30.300 -0.106 0.000 0.850 162 R HN 0.235 nan 8.270 nan 0.000 0.433 163 I N 0.515 120.978 120.570 -0.179 0.000 2.394 163 I HA -0.243 3.933 4.170 0.010 0.000 0.251 163 I C 1.955 177.937 176.117 -0.226 0.000 1.136 163 I CA 0.483 61.688 61.300 -0.158 0.000 1.425 163 I CB -0.155 37.775 38.000 -0.118 0.000 1.079 163 I HN 0.231 nan 8.210 nan 0.000 0.425 164 L N 1.012 122.013 121.223 -0.370 0.000 2.046 164 L HA -0.200 4.146 4.340 0.010 0.000 0.208 164 L C 2.314 178.952 176.870 -0.388 0.000 1.077 164 L CA 1.867 56.383 54.840 -0.539 0.000 0.747 164 L CB -0.676 40.742 42.059 -1.068 0.000 0.896 164 L HN 0.120 nan 8.230 nan 0.000 0.432 165 K N -1.596 118.627 120.400 -0.294 0.000 2.362 165 K HA -0.069 4.257 4.320 0.010 0.000 0.200 165 K C 1.727 178.291 176.600 -0.061 0.000 1.046 165 K CA 1.230 57.465 56.287 -0.088 0.000 0.952 165 K CB -0.174 32.296 32.500 -0.050 0.000 0.753 165 K HN 0.341 nan 8.250 nan 0.000 0.466 166 T N -0.207 114.293 114.554 -0.091 0.000 2.929 166 T HA -0.083 4.273 4.350 0.010 0.000 0.271 166 T C 1.455 176.137 174.700 -0.031 0.000 1.085 166 T CA 1.322 63.390 62.100 -0.054 0.000 1.125 166 T CB -0.102 68.730 68.868 -0.059 0.000 0.874 166 T HN 0.577 nan 8.240 nan 0.000 0.494 167 G N 0.984 109.759 108.800 -0.041 0.000 2.234 167 G HA2 -0.115 3.852 3.960 0.010 0.000 0.235 167 G HA3 -0.115 3.852 3.960 0.010 0.000 0.235 167 G C 0.329 175.232 174.900 0.006 0.000 0.997 167 G CA -0.057 45.040 45.100 -0.004 0.000 0.623 167 G HN 0.926 nan 8.290 nan 0.000 0.514 168 A N 0.199 123.006 122.820 -0.021 0.000 2.462 168 A HA 0.573 4.899 4.320 0.010 0.000 0.243 168 A C -0.022 177.532 177.584 -0.049 0.000 1.076 168 A CA 0.034 52.067 52.037 -0.007 0.000 0.773 168 A CB 0.209 19.187 19.000 -0.037 0.000 1.010 168 A HN 1.228 nan 8.150 nan 0.000 0.493 169 F N 3.221 123.074 119.950 -0.162 0.000 2.472 169 F HA 0.411 4.943 4.527 0.009 0.000 0.364 169 F C 0.087 175.634 175.800 -0.421 0.000 1.090 169 F CA 0.001 57.845 58.000 -0.260 0.000 1.188 169 F CB 0.700 39.540 39.000 -0.266 0.000 1.105 169 F HN 0.276 nan 8.300 nan 0.000 0.536 170 V N 6.303 125.961 119.914 -0.426 0.000 2.407 170 V HA 0.548 4.674 4.120 0.010 0.000 0.278 170 V C 0.115 176.061 176.094 -0.247 0.000 1.037 170 V CA -0.758 61.361 62.300 -0.301 0.000 0.900 170 V CB 1.125 32.787 31.823 -0.269 0.000 0.983 170 V HN 0.906 nan 8.190 nan 0.000 0.459 171 A N 5.894 128.539 122.820 -0.290 0.000 2.444 171 A HA 0.612 4.938 4.320 0.010 0.000 0.332 171 A C -0.605 176.942 177.584 -0.061 0.000 1.430 171 A CA -0.348 51.539 52.037 -0.249 0.000 0.975 171 A CB -0.019 18.547 19.000 -0.725 0.000 1.147 171 A HN 0.724 nan 8.150 nan 0.000 0.524 172 L N 2.931 124.155 121.223 0.001 0.000 2.312 172 L HA 0.251 4.597 4.340 0.010 0.000 0.287 172 L C -0.068 176.858 176.870 0.094 0.000 1.091 172 L CA -0.084 54.804 54.840 0.079 0.000 0.846 172 L CB 0.598 42.714 42.059 0.096 0.000 1.219 172 L HN 0.596 nan 8.230 nan 0.000 0.439 173 D N 4.337 124.834 120.400 0.162 0.000 2.402 173 D HA 0.003 4.649 4.640 0.010 0.000 0.235 173 D C 0.058 176.408 176.300 0.083 0.000 1.226 173 D CA 0.128 54.217 54.000 0.147 0.000 0.918 173 D CB 0.492 41.454 40.800 0.269 0.000 1.043 173 D HN 0.592 nan 8.370 nan 0.000 0.506 174 E N 2.282 122.494 120.200 0.020 0.000 2.304 174 E HA 0.131 4.487 4.350 0.010 0.000 0.212 174 E C 1.398 177.995 176.600 -0.006 0.000 1.185 174 E CA -0.360 56.058 56.400 0.030 0.000 1.326 174 E CB 0.457 30.158 29.700 0.001 0.000 1.283 174 E HN 0.531 nan 8.360 nan 0.000 0.440 175 A N 0.136 122.873 122.820 -0.138 0.000 2.032 175 A HA -0.202 4.125 4.320 0.010 0.000 0.221 175 A C 1.041 178.443 177.584 -0.304 0.000 1.165 175 A CA 1.314 53.159 52.037 -0.321 0.000 0.645 175 A CB -0.307 18.332 19.000 -0.601 0.000 0.807 175 A HN 0.354 nan 8.150 nan 0.000 0.453 176 Y N -2.255 118.148 120.300 0.171 0.000 2.607 176 Y HA 0.187 4.743 4.550 0.010 0.000 0.266 176 Y C 1.363 177.397 175.900 0.223 0.000 1.178 176 Y CA -0.965 57.297 58.100 0.270 0.000 1.226 176 Y CB -1.016 37.592 38.460 0.246 0.000 1.144 176 Y HN 0.526 nan 8.280 nan 0.000 0.528 177 Y N 1.340 121.731 120.300 0.151 0.000 2.114 177 Y HA -0.312 4.243 4.550 0.010 0.000 0.282 177 Y C 1.821 177.738 175.900 0.029 0.000 1.165 177 Y CA 2.040 60.186 58.100 0.076 0.000 1.148 177 Y CB 0.066 38.519 38.460 -0.011 0.000 0.972 177 Y HN 0.061 nan 8.280 nan 0.000 0.504 178 E N 0.281 120.144 120.200 -0.562 0.000 2.253 178 E HA -0.227 4.129 4.350 0.010 0.000 0.202 178 E C 1.229 177.354 176.600 -0.792 0.000 1.014 178 E CA 1.907 57.808 56.400 -0.833 0.000 0.823 178 E CB -0.516 28.736 29.700 -0.747 0.000 0.736 178 E HN 0.654 nan 8.360 nan 0.000 0.478 179 F N -1.257 118.626 119.950 -0.111 0.000 2.660 179 F HA 0.221 4.754 4.527 0.011 0.000 0.302 179 F C 0.704 176.499 175.800 -0.008 0.000 1.103 179 F CA 0.209 58.175 58.000 -0.058 0.000 1.340 179 F CB 0.193 39.169 39.000 -0.041 0.000 1.048 179 F HN -0.037 nan 8.300 nan 0.000 0.551 180 H N -1.373 117.635 119.070 -0.103 0.000 2.865 180 H HA 0.323 4.885 4.556 0.011 0.000 0.362 180 H C 0.985 176.268 175.328 -0.075 0.000 1.114 180 H CA -0.199 55.818 56.048 -0.053 0.000 1.208 180 H CB 1.908 31.673 29.762 0.004 0.000 1.727 180 H HN 0.142 nan 8.280 nan 0.000 0.534 181 G N 3.236 111.862 108.800 -0.290 0.000 2.587 181 G HA2 -0.200 3.766 3.960 0.010 0.000 0.217 181 G HA3 -0.200 3.766 3.960 0.010 0.000 0.217 181 G C 0.415 175.249 174.900 -0.110 0.000 1.240 181 G CA 0.394 45.366 45.100 -0.214 0.000 0.794 181 G HN 0.660 nan 8.290 nan 0.000 0.580 182 E N 0.068 120.049 120.200 -0.365 0.000 2.392 182 E HA 0.429 4.785 4.350 0.010 0.000 0.256 182 E C -0.319 176.221 176.600 -0.100 0.000 1.145 182 E CA 0.338 56.636 56.400 -0.169 0.000 0.929 182 E CB 0.974 30.594 29.700 -0.134 0.000 0.998 182 E HN 0.400 nan 8.360 nan 0.000 0.442 183 S N 0.516 116.109 115.700 -0.177 0.000 2.535 183 S HA 0.276 4.752 4.470 0.010 0.000 0.272 183 S C -1.089 173.424 174.600 -0.145 0.000 1.149 183 S CA -0.865 57.143 58.200 -0.321 0.000 0.888 183 S CB 0.319 63.181 63.200 -0.564 0.000 1.110 183 S HN 0.407 nan 8.310 nan 0.000 0.463 184 Y N 1.815 122.026 120.300 -0.148 0.000 2.867 184 Y HA 0.359 4.915 4.550 0.009 0.000 0.351 184 Y C 1.536 177.358 175.900 -0.130 0.000 1.046 184 Y CA -1.543 56.402 58.100 -0.259 0.000 1.520 184 Y CB -1.015 37.243 38.460 -0.337 0.000 1.337 184 Y HN 0.564 nan 8.280 nan 0.000 0.525 185 V N 0.246 120.187 119.914 0.045 0.000 2.490 185 V HA -0.301 3.825 4.120 0.010 0.000 0.250 185 V C 1.813 178.056 176.094 0.248 0.000 1.061 185 V CA 2.182 64.541 62.300 0.098 0.000 1.064 185 V CB -0.493 31.335 31.823 0.007 0.000 0.670 185 V HN 0.505 nan 8.190 nan 0.000 0.461 186 D N -0.085 120.446 120.400 0.218 0.000 2.221 186 D HA -0.268 4.378 4.640 0.010 0.000 0.204 186 D C 1.853 178.263 176.300 0.182 0.000 0.982 186 D CA 1.277 55.416 54.000 0.231 0.000 0.857 186 D CB -0.894 39.932 40.800 0.044 0.000 0.934 186 D HN 0.483 nan 8.370 nan 0.000 0.475 187 F N 0.189 120.208 119.950 0.116 0.000 2.346 187 F HA -0.113 4.419 4.527 0.010 0.000 0.301 187 F C 1.777 177.668 175.800 0.153 0.000 1.070 187 F CA -0.225 57.852 58.000 0.129 0.000 1.407 187 F CB 0.125 39.176 39.000 0.085 0.000 1.072 187 F HN 0.040 nan 8.300 nan 0.000 0.543 188 L N 0.219 121.648 121.223 0.344 0.000 2.549 188 L HA -0.153 4.193 4.340 0.010 0.000 0.229 188 L C 1.912 178.888 176.870 0.177 0.000 1.158 188 L CA 1.503 56.514 54.840 0.285 0.000 0.842 188 L CB -0.930 41.361 42.059 0.387 0.000 0.952 188 L HN 0.195 nan 8.230 nan 0.000 0.452 189 K N -0.023 120.368 120.400 -0.013 0.000 2.062 189 K HA -0.152 4.174 4.320 0.010 0.000 0.205 189 K C 1.954 178.479 176.600 -0.124 0.000 1.051 189 K CA 1.138 57.295 56.287 -0.217 0.000 0.941 189 K CB 0.209 32.439 32.500 -0.451 0.000 0.719 189 K HN 0.218 nan 8.250 nan 0.000 0.440 190 K N -0.114 120.215 120.400 -0.118 0.000 2.063 190 K HA 0.044 4.370 4.320 0.010 0.000 0.204 190 K C 0.449 176.823 176.600 -0.376 0.000 1.039 190 K CA 0.968 57.054 56.287 -0.335 0.000 0.957 190 K CB -0.504 31.631 32.500 -0.609 0.000 0.764 190 K HN -0.002 nan 8.250 nan 0.000 0.447 191 Y N 1.212 121.459 120.300 -0.087 0.000 2.320 191 Y HA 0.185 4.741 4.550 0.011 0.000 0.324 191 Y C 1.337 177.184 175.900 -0.088 0.000 1.190 191 Y CA -0.786 57.242 58.100 -0.121 0.000 1.215 191 Y CB 1.137 39.462 38.460 -0.226 0.000 1.221 191 Y HN 0.217 nan 8.280 nan 0.000 0.486 192 E N -0.018 120.223 120.200 0.067 0.000 2.372 192 E HA -0.037 4.319 4.350 0.010 0.000 0.201 192 E C -0.105 176.424 176.600 -0.119 0.000 0.938 192 E CA 0.422 56.840 56.400 0.030 0.000 0.944 192 E CB -0.300 29.447 29.700 0.079 0.000 0.937 192 E HN 0.744 nan 8.360 nan 0.000 0.495 193 N N 1.159 119.726 118.700 -0.223 0.000 2.683 193 N HA 0.098 4.844 4.740 0.010 0.000 0.256 193 N C -0.546 174.225 175.510 -1.232 0.000 1.270 193 N CA -0.241 52.431 53.050 -0.630 0.000 0.954 193 N CB 0.056 38.366 38.487 -0.296 0.000 1.289 193 N HN 0.132 nan 8.380 nan 0.000 0.508 194 L N -0.213 120.373 121.223 -1.060 0.000 2.434 194 L HA 0.812 5.158 4.340 0.010 0.000 0.260 194 L C -1.778 174.801 176.870 -0.485 0.000 0.983 194 L CA -0.864 53.510 54.840 -0.776 0.000 0.820 194 L CB 2.188 44.059 42.059 -0.315 0.000 1.361 194 L HN 0.159 nan 8.230 nan 0.000 0.410 195 A N 3.454 126.112 122.820 -0.269 0.000 2.488 195 A HA 0.777 5.103 4.320 0.010 0.000 0.298 195 A C -1.786 175.779 177.584 -0.032 0.000 1.044 195 A CA -0.535 51.440 52.037 -0.104 0.000 0.693 195 A CB 1.772 20.668 19.000 -0.173 0.000 1.272 195 A HN 0.575 nan 8.150 nan 0.000 0.402 196 V N 3.624 123.541 119.914 0.005 0.000 2.398 196 V HA 0.425 4.551 4.120 0.010 0.000 0.286 196 V C -0.379 175.701 176.094 -0.022 0.000 1.026 196 V CA -0.570 61.730 62.300 -0.001 0.000 0.868 196 V CB 1.370 33.189 31.823 -0.008 0.000 0.982 196 V HN 0.681 nan 8.190 nan 0.000 0.443 197 I N 5.497 126.049 120.570 -0.031 0.000 2.321 197 I HA 0.565 4.741 4.170 0.010 0.000 0.291 197 I C 0.283 176.281 176.117 -0.199 0.000 0.998 197 I CA -0.310 60.946 61.300 -0.074 0.000 1.227 197 I CB 1.195 39.209 38.000 0.023 0.000 1.368 197 I HN 0.543 nan 8.210 nan 0.000 0.466 198 R N 3.055 123.282 120.500 -0.455 0.000 2.902 198 R HA 0.782 5.128 4.340 0.010 0.000 0.258 198 R C -0.393 175.559 176.300 -0.580 0.000 1.071 198 R CA -0.699 54.995 56.100 -0.676 0.000 1.024 198 R CB 2.262 31.708 30.300 -1.423 0.000 1.184 198 R HN 0.654 nan 8.270 nan 0.000 0.492 199 T N -0.409 113.929 114.554 -0.362 0.000 2.885 199 T HA 0.430 4.786 4.350 0.010 0.000 0.322 199 T C -0.693 174.025 174.700 0.030 0.000 1.387 199 T CA -0.447 61.607 62.100 -0.076 0.000 1.041 199 T CB 0.621 69.474 68.868 -0.025 0.000 1.287 199 T HN 0.331 nan 8.240 nan 0.000 0.491 200 F N 1.588 121.608 119.950 0.118 0.000 2.727 200 F HA 0.277 4.811 4.527 0.010 0.000 0.302 200 F C 2.470 178.390 175.800 0.200 0.000 1.097 200 F CA -0.221 57.867 58.000 0.147 0.000 1.330 200 F CB 0.250 39.176 39.000 -0.123 0.000 1.084 200 F HN 0.455 nan 8.300 nan 0.000 0.578 201 S N 0.379 116.256 115.700 0.295 0.000 2.368 201 S HA -0.139 4.338 4.470 0.010 0.000 0.224 201 S C 2.181 176.937 174.600 0.261 0.000 1.029 201 S CA 1.095 59.426 58.200 0.220 0.000 0.988 201 S CB -0.027 63.257 63.200 0.140 0.000 0.838 201 S HN 0.268 nan 8.310 nan 0.000 0.462 202 K N 2.123 122.690 120.400 0.278 0.000 1.965 202 K HA 0.095 4.422 4.320 0.010 0.000 0.214 202 K C 2.169 179.034 176.600 0.441 0.000 1.042 202 K CA 1.438 57.950 56.287 0.375 0.000 0.950 202 K CB -0.902 31.849 32.500 0.419 0.000 0.733 202 K HN 0.347 nan 8.250 nan 0.000 0.441 203 A N 0.194 123.181 122.820 0.279 0.000 2.178 203 A HA 0.140 4.466 4.320 0.010 0.000 0.211 203 A C 1.261 178.827 177.584 -0.030 0.000 1.157 203 A CA 0.165 52.233 52.037 0.051 0.000 0.780 203 A CB -0.292 18.401 19.000 -0.511 0.000 0.828 203 A HN 0.218 nan 8.150 nan 0.000 0.476 204 F N 0.174 120.270 119.950 0.243 0.000 2.693 204 F HA 0.170 4.703 4.527 0.010 0.000 0.303 204 F C 1.061 177.157 175.800 0.494 0.000 1.097 204 F CA 0.397 58.532 58.000 0.224 0.000 1.330 204 F CB -0.066 38.922 39.000 -0.020 0.000 1.067 204 F HN 0.084 nan 8.300 nan 0.000 0.565 205 S N 1.054 117.085 115.700 0.552 0.000 3.559 205 S HA -0.215 4.261 4.470 0.010 0.000 0.369 205 S C 0.492 175.304 174.600 0.353 0.000 0.987 205 S CA 0.319 58.800 58.200 0.469 0.000 1.187 205 S CB -1.459 62.071 63.200 0.550 0.000 0.914 205 S HN 0.309 nan 8.310 nan 0.000 0.480 206 L N -0.982 120.377 121.223 0.226 0.000 3.358 206 L HA 0.552 4.898 4.340 0.010 0.000 0.301 206 L C 1.618 178.480 176.870 -0.012 0.000 1.276 206 L CA 0.775 55.598 54.840 -0.028 0.000 1.028 206 L CB -0.273 41.741 42.059 -0.075 0.000 1.421 206 L HN 0.392 nan 8.230 nan 0.000 0.604 207 A N 0.013 122.876 122.820 0.071 0.000 2.024 207 A HA -0.108 4.218 4.320 0.010 0.000 0.220 207 A C 2.261 179.849 177.584 0.007 0.000 1.164 207 A CA 1.678 53.755 52.037 0.067 0.000 0.643 207 A CB -0.344 18.717 19.000 0.102 0.000 0.806 207 A HN 0.413 nan 8.150 nan 0.000 0.451 208 A N -1.772 121.023 122.820 -0.041 0.000 2.168 208 A HA -0.015 4.311 4.320 0.010 0.000 0.215 208 A C 1.770 179.280 177.584 -0.124 0.000 1.152 208 A CA 1.129 53.123 52.037 -0.073 0.000 0.716 208 A CB -0.105 18.840 19.000 -0.092 0.000 0.794 208 A HN 0.424 nan 8.150 nan 0.000 0.465 209 Q N -0.089 119.606 119.800 -0.176 0.000 2.219 209 Q HA 0.087 4.433 4.340 0.010 0.000 0.209 209 Q C -0.578 175.354 176.000 -0.113 0.000 0.854 209 Q CA -0.189 55.489 55.803 -0.209 0.000 0.960 209 Q CB 0.281 28.772 28.738 -0.411 0.000 1.116 209 Q HN 0.556 nan 8.270 nan 0.000 0.500 210 R N 0.085 120.556 120.500 -0.049 0.000 2.345 210 R HA -0.143 4.203 4.340 0.010 0.000 0.283 210 R C -0.780 175.527 176.300 0.012 0.000 1.032 210 R CA 0.303 56.406 56.100 0.006 0.000 0.946 210 R CB -2.413 27.893 30.300 0.011 0.000 2.534 210 R HN -0.077 nan 8.270 nan 0.000 0.523 211 V N 1.580 121.526 119.914 0.054 0.000 2.555 211 V HA 0.605 4.731 4.120 0.010 0.000 0.283 211 V C 0.663 176.934 176.094 0.296 0.000 1.020 211 V CA -0.256 62.090 62.300 0.077 0.000 0.883 211 V CB 2.203 33.935 31.823 -0.153 0.000 1.030 211 V HN 0.820 nan 8.190 nan 0.000 0.448 212 G N 3.410 112.372 108.800 0.271 0.000 2.533 212 G HA2 0.835 4.801 3.960 0.010 0.000 0.304 212 G HA3 0.835 4.801 3.960 0.010 0.000 0.304 212 G C -1.542 173.563 174.900 0.342 0.000 1.263 212 G CA -0.734 44.532 45.100 0.277 0.000 0.964 212 G HN 0.795 nan 8.290 nan 0.000 0.479 213 Y N -1.343 119.060 120.300 0.172 0.000 2.553 213 Y HA 0.758 5.314 4.550 0.011 0.000 0.347 213 Y C -0.844 175.110 175.900 0.091 0.000 1.019 213 Y CA -1.642 56.544 58.100 0.143 0.000 1.032 213 Y CB 1.691 40.253 38.460 0.170 0.000 1.284 213 Y HN 0.443 nan 8.280 nan 0.000 0.466 214 V N 2.019 122.063 119.914 0.216 0.000 2.555 214 V HA 0.694 4.821 4.120 0.010 0.000 0.302 214 V C -0.719 175.494 176.094 0.198 0.000 1.038 214 V CA -1.049 61.322 62.300 0.118 0.000 0.887 214 V CB 1.403 33.248 31.823 0.038 0.000 0.991 214 V HN 0.719 nan 8.190 nan 0.000 0.434 215 V N 3.002 123.009 119.914 0.155 0.000 2.378 215 V HA 0.945 5.071 4.120 0.010 0.000 0.288 215 V C 0.268 176.443 176.094 0.135 0.000 1.016 215 V CA 0.018 62.410 62.300 0.152 0.000 0.840 215 V CB 0.919 32.812 31.823 0.117 0.000 0.994 215 V HN 1.248 nan 8.190 nan 0.000 0.431 216 A N 3.306 126.238 122.820 0.186 0.000 2.568 216 A HA 0.897 5.223 4.320 0.010 0.000 0.291 216 A C -0.052 177.676 177.584 0.239 0.000 1.159 216 A CA -0.280 51.876 52.037 0.198 0.000 0.679 216 A CB 1.422 20.582 19.000 0.267 0.000 1.285 216 A HN 1.065 nan 8.150 nan 0.000 0.428 217 S N -0.109 115.737 115.700 0.243 0.000 2.568 217 S HA 0.140 4.616 4.470 0.010 0.000 0.282 217 S C 0.594 175.353 174.600 0.264 0.000 1.338 217 S CA 0.560 58.899 58.200 0.232 0.000 1.045 217 S CB 0.344 63.670 63.200 0.210 0.000 0.873 217 S HN 0.674 nan 8.310 nan 0.000 0.516 218 E N 1.651 121.965 120.200 0.190 0.000 2.130 218 E HA -0.260 4.097 4.350 0.010 0.000 0.196 218 E C 1.808 178.505 176.600 0.160 0.000 0.998 218 E CA 1.494 57.988 56.400 0.156 0.000 0.806 218 E CB -0.194 29.573 29.700 0.112 0.000 0.738 218 E HN 0.795 nan 8.360 nan 0.000 0.459 219 K N 0.232 120.739 120.400 0.177 0.000 2.148 219 K HA -0.151 4.175 4.320 0.010 0.000 0.204 219 K C 1.899 178.612 176.600 0.188 0.000 1.050 219 K CA 0.790 57.172 56.287 0.158 0.000 0.942 219 K CB -0.087 32.506 32.500 0.155 0.000 0.724 219 K HN 0.054 nan 8.250 nan 0.000 0.446 220 F N 1.328 121.380 119.950 0.171 0.000 2.098 220 F HA -0.150 4.383 4.527 0.011 0.000 0.294 220 F C 1.711 177.617 175.800 0.176 0.000 1.107 220 F CA 1.000 59.124 58.000 0.205 0.000 1.234 220 F CB -0.114 39.093 39.000 0.346 0.000 1.002 220 F HN -0.096 nan 8.300 nan 0.000 0.472 221 I N 0.903 121.541 120.570 0.113 0.000 2.118 221 I HA -0.342 3.834 4.170 0.010 0.000 0.241 221 I C 2.226 178.331 176.117 -0.020 0.000 1.070 221 I CA 2.092 63.436 61.300 0.074 0.000 1.327 221 I CB -1.581 36.530 38.000 0.186 0.000 1.034 221 I HN 0.221 nan 8.210 nan 0.000 0.405 222 D N 0.568 120.967 120.400 -0.002 0.000 2.170 222 D HA -0.220 4.426 4.640 0.010 0.000 0.193 222 D C 2.131 178.373 176.300 -0.097 0.000 1.004 222 D CA 2.060 56.042 54.000 -0.030 0.000 0.860 222 D CB 0.128 40.926 40.800 -0.003 0.000 0.931 222 D HN 0.370 nan 8.370 nan 0.000 0.448 223 A N -0.933 121.787 122.820 -0.165 0.000 1.854 223 A HA -0.127 4.199 4.320 0.010 0.000 0.214 223 A C 2.200 179.630 177.584 -0.256 0.000 1.192 223 A CA 1.491 53.396 52.037 -0.221 0.000 0.611 223 A CB -1.359 17.478 19.000 -0.272 0.000 0.832 223 A HN 0.484 nan 8.150 nan 0.000 0.442 224 Y N 1.952 121.943 120.300 -0.516 0.000 2.069 224 Y HA -0.335 4.221 4.550 0.010 0.000 0.278 224 Y C 1.946 177.731 175.900 -0.192 0.000 1.175 224 Y CA 2.450 60.316 58.100 -0.390 0.000 1.134 224 Y CB -0.797 37.398 38.460 -0.442 0.000 0.965 224 Y HN 0.424 nan 8.280 nan 0.000 0.498 225 N N -0.075 118.444 118.700 -0.301 0.000 2.272 225 N HA -0.155 4.591 4.740 0.010 0.000 0.185 225 N C 1.719 177.050 175.510 -0.298 0.000 1.014 225 N CA 1.583 54.434 53.050 -0.333 0.000 0.870 225 N CB -0.230 38.167 38.487 -0.150 0.000 0.975 225 N HN 0.410 nan 8.380 nan 0.000 0.433 226 R N -0.234 120.123 120.500 -0.238 0.000 2.119 226 R HA 0.058 4.404 4.340 0.010 0.000 0.222 226 R C 1.591 177.772 176.300 -0.197 0.000 1.088 226 R CA 0.780 56.768 56.100 -0.187 0.000 0.984 226 R CB -0.008 30.205 30.300 -0.145 0.000 0.884 226 R HN 0.141 nan 8.270 nan 0.000 0.447 227 V N 1.684 121.454 119.914 -0.240 0.000 2.379 227 V HA -0.089 4.037 4.120 0.010 0.000 0.243 227 V C 1.243 177.211 176.094 -0.209 0.000 1.035 227 V CA 0.828 63.011 62.300 -0.195 0.000 1.035 227 V CB -0.592 31.138 31.823 -0.154 0.000 0.673 227 V HN 0.350 nan 8.190 nan 0.000 0.457 228 R N 1.000 121.279 120.500 -0.368 0.000 2.827 228 R HA 0.256 4.602 4.340 0.010 0.000 0.269 228 R C -0.291 175.883 176.300 -0.209 0.000 1.048 228 R CA -0.477 55.433 56.100 -0.317 0.000 1.173 228 R CB 0.109 30.042 30.300 -0.612 0.000 1.070 228 R HN 0.236 nan 8.270 nan 0.000 0.498 229 L N 2.475 123.631 121.223 -0.112 0.000 2.490 229 L HA 0.042 4.388 4.340 0.010 0.000 0.274 229 L C -1.396 175.391 176.870 -0.138 0.000 1.201 229 L CA -1.341 53.458 54.840 -0.069 0.000 0.869 229 L CB 0.703 42.766 42.059 0.006 0.000 1.123 229 L HN 0.615 nan 8.230 nan 0.000 0.484 230 P HA -0.172 nan 4.420 nan 0.000 0.214 230 P C -0.062 176.871 177.300 -0.611 0.000 1.163 230 P CA 1.447 64.263 63.100 -0.473 0.000 0.883 230 P CB 0.131 31.467 31.700 -0.607 0.000 0.788 231 F N 0.057 120.033 119.950 0.043 0.000 2.344 231 F HA 0.260 4.793 4.527 0.010 0.000 0.344 231 F C 1.234 177.080 175.800 0.077 0.000 1.140 231 F CA -0.580 57.476 58.000 0.093 0.000 1.256 231 F CB -0.917 38.190 39.000 0.178 0.000 1.573 231 F HN 0.005 nan 8.300 nan 0.000 0.547 232 N N -0.720 118.054 118.700 0.124 0.000 2.353 232 N HA 0.137 4.884 4.740 0.010 0.000 0.185 232 N C -0.488 175.089 175.510 0.111 0.000 1.098 232 N CA 0.034 53.147 53.050 0.105 0.000 0.872 232 N CB 0.573 39.100 38.487 0.068 0.000 0.970 232 N HN 0.164 nan 8.380 nan 0.000 0.467 233 V N 1.760 121.756 119.914 0.138 0.000 2.483 233 V HA 0.252 4.378 4.120 0.010 0.000 0.297 233 V C 0.057 176.238 176.094 0.145 0.000 1.027 233 V CA -1.160 61.208 62.300 0.114 0.000 0.855 233 V CB 1.439 33.322 31.823 0.099 0.000 0.995 233 V HN 0.330 nan 8.190 nan 0.000 0.424 234 S N 3.640 119.394 115.700 0.090 0.000 2.572 234 S HA 0.122 4.599 4.470 0.010 0.000 0.279 234 S C 0.890 175.520 174.600 0.049 0.000 1.341 234 S CA -0.047 58.202 58.200 0.082 0.000 1.043 234 S CB 0.484 63.702 63.200 0.029 0.000 0.887 234 S HN 0.804 nan 8.310 nan 0.000 0.516 235 Y N 3.393 123.627 120.300 -0.109 0.000 2.114 235 Y HA -0.198 4.358 4.550 0.010 0.000 0.282 235 Y C 1.936 177.644 175.900 -0.319 0.000 1.165 235 Y CA 2.188 60.058 58.100 -0.384 0.000 1.148 235 Y CB -0.858 37.258 38.460 -0.574 0.000 0.972 235 Y HN 0.501 nan 8.280 nan 0.000 0.504 236 V N -0.746 118.976 119.914 -0.319 0.000 2.407 236 V HA -0.282 3.844 4.120 0.010 0.000 0.248 236 V C 2.500 178.466 176.094 -0.214 0.000 1.055 236 V CA 2.025 64.090 62.300 -0.392 0.000 1.049 236 V CB -1.015 30.694 31.823 -0.190 0.000 0.662 236 V HN 0.407 nan 8.190 nan 0.000 0.455 237 S N -1.244 114.395 115.700 -0.103 0.000 2.382 237 S HA -0.134 4.342 4.470 0.010 0.000 0.228 237 S C 1.157 175.669 174.600 -0.147 0.000 1.027 237 S CA 1.003 59.164 58.200 -0.066 0.000 0.991 237 S CB -0.189 62.968 63.200 -0.070 0.000 0.823 237 S HN 0.682 nan 8.310 nan 0.000 0.469 241 A N 0.628 123.239 122.820 -0.348 0.000 1.883 241 A HA -0.166 4.160 4.320 0.010 0.000 0.217 241 A C 2.039 179.352 177.584 -0.452 0.000 1.186 241 A CA 2.173 53.734 52.037 -0.793 0.000 0.624 241 A CB -0.583 17.678 19.000 -1.232 0.000 0.822 241 A HN 0.383 nan 8.150 nan 0.000 0.444 242 K N -0.435 119.793 120.400 -0.287 0.000 1.969 242 K HA -0.155 4.171 4.320 0.010 0.000 0.216 242 K C 2.080 178.656 176.600 -0.040 0.000 1.048 242 K CA 1.964 58.163 56.287 -0.148 0.000 0.948 242 K CB -0.799 31.624 32.500 -0.129 0.000 0.726 242 K HN 0.508 nan 8.250 nan 0.000 0.442 243 V N -0.298 119.609 119.914 -0.012 0.000 2.370 243 V HA -0.284 3.842 4.120 0.010 0.000 0.252 243 V C 2.199 178.458 176.094 0.274 0.000 1.068 243 V CA 2.099 64.477 62.300 0.130 0.000 1.061 243 V CB -1.196 30.658 31.823 0.052 0.000 0.656 243 V HN 0.354 nan 8.190 nan 0.000 0.455 244 A N 0.772 123.724 122.820 0.220 0.000 1.917 244 A HA -0.158 4.168 4.320 0.010 0.000 0.219 244 A C 2.299 179.993 177.584 0.183 0.000 1.182 244 A CA 2.507 54.700 52.037 0.260 0.000 0.633 244 A CB -0.771 18.203 19.000 -0.042 0.000 0.819 244 A HN 0.643 nan 8.150 nan 0.000 0.448 245 L N -0.594 120.649 121.223 0.032 0.000 2.093 245 L HA -0.139 4.207 4.340 0.010 0.000 0.208 245 L C 1.417 178.371 176.870 0.140 0.000 1.085 245 L CA 1.185 56.035 54.840 0.017 0.000 0.755 245 L CB -0.609 41.414 42.059 -0.061 0.000 0.904 245 L HN 0.334 nan 8.230 nan 0.000 0.435 246 D N -0.933 119.579 120.400 0.187 0.000 2.378 246 D HA -0.097 4.550 4.640 0.010 0.000 0.227 246 D C 0.445 176.728 176.300 -0.028 0.000 1.012 246 D CA 0.995 55.061 54.000 0.110 0.000 0.905 246 D CB 0.033 40.911 40.800 0.130 0.000 0.895 246 D HN 0.463 nan 8.370 nan 0.000 0.532 247 H N -1.242 117.965 119.070 0.229 0.000 2.750 247 H HA 0.152 4.714 4.556 0.010 0.000 0.239 247 H C 1.409 177.000 175.328 0.439 0.000 1.210 247 H CA -0.333 55.873 56.048 0.262 0.000 0.936 247 H CB 0.297 30.201 29.762 0.236 0.000 2.074 247 H HN 0.023 nan 8.280 nan 0.000 0.622 248 R N 0.262 121.053 120.500 0.484 0.000 2.139 248 R HA -0.186 4.160 4.340 0.010 0.000 0.243 248 R C 0.706 177.256 176.300 0.417 0.000 1.145 248 R CA 1.663 58.098 56.100 0.557 0.000 0.976 248 R CB -0.056 30.469 30.300 0.374 0.000 0.866 248 R HN 0.157 nan 8.270 nan 0.000 0.449 249 E N 1.407 121.751 120.200 0.239 0.000 2.033 249 E HA -0.168 4.188 4.350 0.010 0.000 0.199 249 E C 2.027 178.651 176.600 0.040 0.000 1.011 249 E CA 1.645 58.114 56.400 0.114 0.000 0.815 249 E CB -0.242 29.493 29.700 0.059 0.000 0.755 249 E HN 0.258 nan 8.360 nan 0.000 0.451 250 I N 0.242 120.792 120.570 -0.034 0.000 2.185 250 I HA -0.286 3.890 4.170 0.010 0.000 0.246 250 I C 2.113 177.994 176.117 -0.393 0.000 1.088 250 I CA 1.552 62.684 61.300 -0.280 0.000 1.347 250 I CB -1.192 36.519 38.000 -0.482 0.000 1.041 250 I HN 0.072 nan 8.210 nan 0.000 0.415 251 F N 1.129 121.064 119.950 -0.026 0.000 2.074 251 F HA -0.098 4.435 4.527 0.010 0.000 0.293 251 F C 2.605 178.317 175.800 -0.147 0.000 1.116 251 F CA 0.986 58.918 58.000 -0.114 0.000 1.212 251 F CB -0.938 37.927 39.000 -0.224 0.000 0.998 251 F HN 0.049 nan 8.300 nan 0.000 0.471 252 E N 0.117 120.368 120.200 0.084 0.000 2.187 252 E HA -0.300 4.056 4.350 0.010 0.000 0.199 252 E C 1.962 178.559 176.600 -0.004 0.000 1.004 252 E CA 1.601 58.005 56.400 0.008 0.000 0.813 252 E CB -0.286 29.444 29.700 0.049 0.000 0.736 252 E HN 0.505 nan 8.360 nan 0.000 0.468 253 E N 0.463 120.651 120.200 -0.020 0.000 2.208 253 E HA -0.128 4.228 4.350 0.010 0.000 0.193 253 E C 1.921 178.506 176.600 -0.026 0.000 0.988 253 E CA 0.531 56.912 56.400 -0.032 0.000 0.828 253 E CB 0.209 29.862 29.700 -0.078 0.000 0.763 253 E HN 0.127 nan 8.360 nan 0.000 0.478 254 R N -0.613 119.849 120.500 -0.064 0.000 2.093 254 R HA 0.003 4.349 4.340 0.010 0.000 0.224 254 R C 2.281 178.719 176.300 0.230 0.000 1.101 254 R CA 1.504 57.584 56.100 -0.033 0.000 0.979 254 R CB -0.052 30.190 30.300 -0.097 0.000 0.877 254 R HN 0.118 nan 8.270 nan 0.000 0.441 255 T N 1.232 115.868 114.554 0.137 0.000 2.746 255 T HA -0.165 4.191 4.350 0.010 0.000 0.267 255 T C 1.680 176.498 174.700 0.198 0.000 1.039 255 T CA 1.262 63.454 62.100 0.154 0.000 1.142 255 T CB -0.075 68.704 68.868 -0.149 0.000 0.866 255 T HN 0.234 nan 8.240 nan 0.000 0.444 256 K N 0.230 120.702 120.400 0.121 0.000 2.074 256 K HA -0.169 4.157 4.320 0.010 0.000 0.209 256 K C 2.026 178.726 176.600 0.167 0.000 1.048 256 K CA 1.496 57.848 56.287 0.108 0.000 0.926 256 K CB -0.348 32.197 32.500 0.075 0.000 0.713 256 K HN 0.345 nan 8.250 nan 0.000 0.444 257 F N 1.435 121.435 119.950 0.082 0.000 2.113 257 F HA -0.185 4.348 4.527 0.010 0.000 0.297 257 F C 1.735 177.628 175.800 0.154 0.000 1.103 257 F CA 1.102 59.172 58.000 0.117 0.000 1.248 257 F CB -0.069 39.021 39.000 0.149 0.000 0.999 257 F HN -0.047 nan 8.300 nan 0.000 0.475 258 I N 1.041 121.883 120.570 0.454 0.000 2.118 258 I HA -0.263 3.914 4.170 0.010 0.000 0.241 258 I C 2.756 178.910 176.117 0.061 0.000 1.070 258 I CA 1.953 63.436 61.300 0.305 0.000 1.327 258 I CB -2.037 36.249 38.000 0.476 0.000 1.034 258 I HN 0.277 nan 8.210 nan 0.000 0.405 259 V N -0.175 119.812 119.914 0.122 0.000 2.244 259 V HA -0.208 3.918 4.120 0.010 0.000 0.244 259 V C 2.212 178.272 176.094 -0.056 0.000 1.042 259 V CA 1.615 63.934 62.300 0.032 0.000 1.006 259 V CB -1.325 30.544 31.823 0.076 0.000 0.641 259 V HN 0.371 nan 8.190 nan 0.000 0.446 260 E N 0.134 120.296 120.200 -0.064 0.000 2.233 260 E HA -0.298 4.058 4.350 0.010 0.000 0.199 260 E C 2.158 178.645 176.600 -0.187 0.000 1.004 260 E CA 1.775 58.111 56.400 -0.106 0.000 0.819 260 E CB -0.147 29.497 29.700 -0.093 0.000 0.738 260 E HN 0.744 nan 8.360 nan 0.000 0.478 261 E N 0.862 120.886 120.200 -0.295 0.000 2.122 261 E HA -0.089 4.267 4.350 0.010 0.000 0.190 261 E C 1.921 178.402 176.600 -0.198 0.000 0.977 261 E CA 0.690 56.885 56.400 -0.342 0.000 0.820 261 E CB 0.037 29.398 29.700 -0.565 0.000 0.770 261 E HN 0.094 nan 8.360 nan 0.000 0.462 262 R N 0.427 120.830 120.500 -0.162 0.000 2.062 262 R HA -0.112 4.235 4.340 0.010 0.000 0.231 262 R C 1.700 177.929 176.300 -0.117 0.000 1.136 262 R CA 1.443 57.457 56.100 -0.144 0.000 0.948 262 R CB -0.137 30.063 30.300 -0.167 0.000 0.845 262 R HN 0.046 nan 8.270 nan 0.000 0.430 263 E N 0.929 121.069 120.200 -0.099 0.000 2.160 263 E HA -0.170 4.186 4.350 0.010 0.000 0.195 263 E C 0.982 177.544 176.600 -0.064 0.000 0.991 263 E CA 0.592 56.949 56.400 -0.072 0.000 0.810 263 E CB -0.307 29.360 29.700 -0.054 0.000 0.742 263 E HN 0.303 nan 8.360 nan 0.000 0.466 267 S N 1.781 117.475 115.700 -0.009 0.000 2.400 267 S HA -0.244 4.232 4.470 0.010 0.000 0.234 267 S C 1.897 176.506 174.600 0.016 0.000 1.049 267 S CA 1.970 60.172 58.200 0.003 0.000 1.039 267 S CB -0.279 62.918 63.200 -0.005 0.000 0.856 267 S HN 0.501 nan 8.310 nan 0.000 0.465 268 A N 0.702 123.529 122.820 0.011 0.000 1.930 268 A HA 0.147 4.473 4.320 0.010 0.000 0.215 268 A C 2.081 179.702 177.584 0.063 0.000 1.176 268 A CA 0.799 52.852 52.037 0.027 0.000 0.632 268 A CB -0.477 18.530 19.000 0.012 0.000 0.819 268 A HN 0.453 nan 8.150 nan 0.000 0.445 269 L N -1.152 120.105 121.223 0.057 0.000 2.141 269 L HA -0.125 4.221 4.340 0.010 0.000 0.209 269 L C 2.810 179.799 176.870 0.199 0.000 1.094 269 L CA 1.091 56.001 54.840 0.116 0.000 0.763 269 L CB -0.367 41.688 42.059 -0.007 0.000 0.908 269 L HN 0.326 nan 8.230 nan 0.000 0.437 270 R N -0.337 120.234 120.500 0.118 0.000 2.073 270 R HA -0.075 4.271 4.340 0.010 0.000 0.234 270 R C 0.973 177.325 176.300 0.087 0.000 1.134 270 R CA 0.614 56.779 56.100 0.108 0.000 0.952 270 R CB -0.117 30.223 30.300 0.066 0.000 0.850 270 R HN 0.243 nan 8.270 nan 0.000 0.433 274 Y N 1.658 121.982 120.300 0.040 0.000 2.805 274 Y HA 0.166 4.721 4.550 0.009 0.000 0.337 274 Y C 1.285 177.230 175.900 0.075 0.000 1.252 274 Y CA 0.356 58.490 58.100 0.057 0.000 1.515 274 Y CB 0.522 39.011 38.460 0.049 0.000 1.305 274 Y HN 0.054 nan 8.280 nan 0.000 0.600 275 R N 6.233 126.923 120.500 0.315 0.000 2.204 275 R HA 0.407 4.754 4.340 0.010 0.000 0.341 275 R C -0.852 175.686 176.300 0.395 0.000 1.035 275 R CA -0.305 55.948 56.100 0.255 0.000 0.887 275 R CB -0.255 30.149 30.300 0.173 0.000 1.114 275 R HN 0.801 nan 8.270 nan 0.000 0.473 276 I N 0.115 120.868 120.570 0.305 0.000 3.217 276 I HA 0.611 4.787 4.170 0.010 0.000 0.308 276 I C 0.010 176.336 176.117 0.349 0.000 1.091 276 I CA -1.046 60.440 61.300 0.311 0.000 1.013 276 I CB 2.065 40.146 38.000 0.135 0.000 1.250 276 I HN 0.463 nan 8.210 nan 0.000 0.496 277 T N -2.067 112.661 114.554 0.289 0.000 2.912 277 T HA 0.247 4.604 4.350 0.010 0.000 0.280 277 T C 0.004 174.752 174.700 0.080 0.000 0.989 277 T CA -0.530 61.702 62.100 0.220 0.000 0.995 277 T CB 1.348 70.316 68.868 0.167 0.000 1.077 277 T HN 0.684 nan 8.240 nan 0.000 0.531 278 D N 1.311 121.733 120.400 0.037 0.000 3.057 278 D HA 0.091 4.737 4.640 0.010 0.000 0.246 278 D C 0.272 176.517 176.300 -0.090 0.000 1.238 278 D CA -0.137 53.852 54.000 -0.018 0.000 0.949 278 D CB -0.421 40.372 40.800 -0.012 0.000 1.086 278 D HN 0.537 nan 8.370 nan 0.000 0.487 279 S N 0.894 116.520 115.700 -0.124 0.000 2.626 279 S HA -0.035 4.441 4.470 0.010 0.000 0.303 279 S C 0.978 175.367 174.600 -0.351 0.000 1.256 279 S CA 0.029 58.063 58.200 -0.277 0.000 1.069 279 S CB 0.269 63.264 63.200 -0.342 0.000 0.807 279 S HN 0.265 nan 8.310 nan 0.000 0.500 280 R N 3.511 123.749 120.500 -0.437 0.000 2.586 280 R HA 0.281 4.627 4.340 0.010 0.000 0.336 280 R C 0.719 176.789 176.300 -0.383 0.000 1.060 280 R CA 0.102 55.965 56.100 -0.397 0.000 1.079 280 R CB 0.262 30.207 30.300 -0.592 0.000 1.317 280 R HN 0.655 nan 8.270 nan 0.000 0.568 281 G N 0.547 108.915 108.800 -0.721 0.000 2.932 281 G HA2 0.086 4.052 3.960 0.010 0.000 0.283 281 G HA3 0.086 4.052 3.960 0.010 0.000 0.283 281 G C 0.102 174.378 174.900 -1.039 0.000 1.336 281 G CA -0.648 43.920 45.100 -0.886 0.000 1.056 281 G HN 0.197 nan 8.290 nan 0.000 0.522 282 N N -0.342 117.663 118.700 -1.158 0.000 2.906 282 N HA 0.188 4.934 4.740 0.010 0.000 0.282 282 N C -0.590 174.708 175.510 -0.354 0.000 1.293 282 N CA -0.067 52.350 53.050 -1.055 0.000 1.059 282 N CB -0.849 36.730 38.487 -1.513 0.000 1.388 282 N HN 0.434 nan 8.380 nan 0.000 0.533 283 F N -2.861 116.831 119.950 -0.430 0.000 3.052 283 F HA 0.664 5.197 4.527 0.009 0.000 0.323 283 F C -1.385 174.275 175.800 -0.234 0.000 1.178 283 F CA -1.646 56.173 58.000 -0.302 0.000 0.892 283 F CB 0.611 39.437 39.000 -0.290 0.000 1.416 283 F HN -0.120 nan 8.300 nan 0.000 0.488 284 V N -0.700 119.242 119.914 0.047 0.000 2.760 284 V HA 0.682 4.808 4.120 0.010 0.000 0.309 284 V C -1.641 174.469 176.094 0.028 0.000 1.077 284 V CA -0.836 61.442 62.300 -0.037 0.000 0.910 284 V CB 1.678 33.440 31.823 -0.102 0.000 1.008 284 V HN 0.953 nan 8.190 nan 0.000 0.424 285 F N 3.803 123.701 119.950 -0.087 0.000 2.427 285 F HA 0.813 5.345 4.527 0.009 0.000 0.346 285 F C -0.358 175.293 175.800 -0.248 0.000 1.120 285 F CA -0.558 57.332 58.000 -0.184 0.000 1.033 285 F CB 1.843 40.684 39.000 -0.264 0.000 1.126 285 F HN 0.455 nan 8.300 nan 0.000 0.462 286 V N 7.578 127.039 119.914 -0.755 0.000 2.349 286 V HA 0.270 4.396 4.120 0.010 0.000 0.284 286 V C -0.069 175.811 176.094 -0.357 0.000 1.014 286 V CA -0.863 61.207 62.300 -0.384 0.000 0.826 286 V CB 0.512 32.089 31.823 -0.411 0.000 1.009 286 V HN 0.611 nan 8.190 nan 0.000 0.431 290 K N 0.639 121.084 120.400 0.076 0.000 2.274 290 K HA -0.297 4.030 4.320 0.010 0.000 0.197 290 K C 0.682 177.308 176.600 0.043 0.000 0.690 290 K CA 1.998 58.318 56.287 0.056 0.000 1.049 290 K CB -0.396 32.136 32.500 0.054 0.000 0.632 290 K HN 0.371 nan 8.250 nan 0.000 0.835 291 E N 1.422 121.647 120.200 0.042 0.000 3.004 291 E HA -0.115 4.241 4.350 0.010 0.000 0.228 291 E C 0.264 176.892 176.600 0.046 0.000 1.416 291 E CA 0.762 57.185 56.400 0.038 0.000 1.352 291 E CB 0.049 29.770 29.700 0.035 0.000 1.283 291 E HN 0.306 nan 8.360 nan 0.000 0.429 292 E N -1.274 118.956 120.200 0.048 0.000 2.058 292 E HA -0.026 4.330 4.350 0.010 0.000 0.189 292 E C 1.290 177.915 176.600 0.041 0.000 0.942 292 E CA 0.114 56.554 56.400 0.066 0.000 1.323 292 E CB -0.030 29.720 29.700 0.083 0.000 3.151 292 E HN 0.167 nan 8.360 nan 0.000 0.878 293 K N 1.457 121.873 120.400 0.027 0.000 2.116 293 K HA 0.010 4.337 4.320 0.010 0.000 0.203 293 K C 1.426 177.996 176.600 -0.049 0.000 1.052 293 K CA 1.142 57.425 56.287 -0.007 0.000 0.952 293 K CB 0.255 32.763 32.500 0.013 0.000 0.729 293 K HN 0.003 nan 8.250 nan 0.000 0.446 294 E N 0.453 120.639 120.200 -0.024 0.000 2.072 294 E HA -0.128 4.228 4.350 0.010 0.000 0.191 294 E C 2.112 178.685 176.600 -0.045 0.000 0.985 294 E CA 0.758 57.138 56.400 -0.033 0.000 0.801 294 E CB 0.011 29.706 29.700 -0.008 0.000 0.750 294 E HN 0.236 nan 8.360 nan 0.000 0.452 295 R N 0.626 121.114 120.500 -0.021 0.000 2.241 295 R HA -0.084 4.262 4.340 0.010 0.000 0.224 295 R C 2.280 178.475 176.300 -0.176 0.000 1.101 295 R CA 0.419 56.519 56.100 -0.000 0.000 0.995 295 R CB -0.073 30.293 30.300 0.109 0.000 0.870 295 R HN 0.207 nan 8.270 nan 0.000 0.463 296 L N 0.328 121.365 121.223 -0.310 0.000 2.084 296 L HA -0.105 4.241 4.340 0.010 0.000 0.202 296 L C 1.736 178.412 176.870 -0.323 0.000 1.074 296 L CA 1.487 55.967 54.840 -0.600 0.000 0.757 296 L CB -0.485 41.320 42.059 -0.424 0.000 0.918 296 L HN 0.127 nan 8.230 nan 0.000 0.444 297 L N 0.806 121.913 121.223 -0.194 0.000 1.994 297 L HA -0.222 4.125 4.340 0.010 0.000 0.208 297 L C 2.677 179.490 176.870 -0.095 0.000 1.071 297 L CA 1.962 56.720 54.840 -0.137 0.000 0.745 297 L CB -1.145 40.847 42.059 -0.111 0.000 0.892 297 L HN 0.389 nan 8.230 nan 0.000 0.431 298 E N -1.165 118.999 120.200 -0.060 0.000 2.086 298 E HA -0.365 3.991 4.350 0.010 0.000 0.200 298 E C 2.253 178.859 176.600 0.009 0.000 1.012 298 E CA 1.851 58.242 56.400 -0.015 0.000 0.812 298 E CB -0.127 29.584 29.700 0.019 0.000 0.743 298 E HN 0.604 nan 8.360 nan 0.000 0.453 299 H N 0.460 119.484 119.070 -0.076 0.000 2.270 299 H HA -0.075 4.487 4.556 0.010 0.000 0.299 299 H C 2.196 177.499 175.328 -0.041 0.000 1.077 299 H CA 2.133 58.168 56.048 -0.021 0.000 1.294 299 H CB -0.499 29.268 29.762 0.007 0.000 1.371 299 H HN 0.156 nan 8.280 nan 0.000 0.491 300 L N 0.116 121.235 121.223 -0.172 0.000 2.089 300 L HA -0.245 4.101 4.340 0.010 0.000 0.213 300 L C 2.847 179.614 176.870 -0.172 0.000 1.079 300 L CA 1.749 56.470 54.840 -0.197 0.000 0.758 300 L CB -0.555 41.421 42.059 -0.139 0.000 0.891 300 L HN 0.354 nan 8.230 nan 0.000 0.433 301 R N 0.001 120.424 120.500 -0.128 0.000 2.115 301 R HA -0.122 4.225 4.340 0.010 0.000 0.230 301 R C 2.049 178.289 176.300 -0.099 0.000 1.111 301 R CA 1.823 57.867 56.100 -0.093 0.000 0.976 301 R CB -0.327 29.933 30.300 -0.067 0.000 0.870 301 R HN 0.317 nan 8.270 nan 0.000 0.445 302 T N 1.008 115.486 114.554 -0.127 0.000 2.788 302 T HA -0.063 4.293 4.350 0.010 0.000 0.268 302 T C 1.289 175.901 174.700 -0.147 0.000 1.044 302 T CA 1.219 63.249 62.100 -0.116 0.000 1.139 302 T CB 0.010 68.818 68.868 -0.100 0.000 0.867 302 T HN 0.270 nan 8.240 nan 0.000 0.454 303 K N 1.455 121.714 120.400 -0.236 0.000 2.577 303 K HA 0.157 4.483 4.320 0.010 0.000 0.210 303 K C 0.006 176.541 176.600 -0.109 0.000 1.048 303 K CA -0.248 55.931 56.287 -0.179 0.000 1.188 303 K CB 0.031 32.383 32.500 -0.246 0.000 0.910 303 K HN 0.145 nan 8.250 nan 0.000 0.483 304 N N 1.318 119.965 118.700 -0.088 0.000 2.642 304 N HA -0.170 4.576 4.740 0.010 0.000 0.269 304 N C -1.545 173.937 175.510 -0.047 0.000 1.073 304 N CA 0.577 53.594 53.050 -0.055 0.000 0.748 304 N CB -0.535 37.929 38.487 -0.039 0.000 0.894 304 N HN -0.056 nan 8.380 nan 0.000 0.548 305 V N 0.544 120.423 119.914 -0.059 0.000 2.686 305 V HA 0.749 4.875 4.120 0.010 0.000 0.306 305 V C -0.064 175.997 176.094 -0.055 0.000 1.065 305 V CA -0.868 61.400 62.300 -0.054 0.000 0.894 305 V CB 2.037 33.814 31.823 -0.076 0.000 1.004 305 V HN 0.430 nan 8.190 nan 0.000 0.424 306 A N 4.444 127.239 122.820 -0.041 0.000 2.287 306 A HA 0.914 5.240 4.320 0.010 0.000 0.317 306 A C -0.531 176.929 177.584 -0.207 0.000 1.220 306 A CA -0.529 51.463 52.037 -0.074 0.000 0.835 306 A CB 1.346 20.402 19.000 0.094 0.000 1.180 306 A HN 1.437 nan 8.150 nan 0.000 0.500 307 V N 0.059 119.849 119.914 -0.207 0.000 3.001 307 V HA 0.841 4.967 4.120 0.010 0.000 0.314 307 V C -0.188 175.754 176.094 -0.253 0.000 1.099 307 V CA -1.298 60.855 62.300 -0.245 0.000 0.989 307 V CB 1.642 33.338 31.823 -0.211 0.000 1.040 307 V HN 0.855 nan 8.190 nan 0.000 0.434 308 R N 2.324 122.669 120.500 -0.259 0.000 2.248 308 R HA 0.465 4.811 4.340 0.010 0.000 0.337 308 R C 0.110 176.253 176.300 -0.262 0.000 1.085 308 R CA 0.529 56.465 56.100 -0.274 0.000 0.934 308 R CB 0.119 30.294 30.300 -0.209 0.000 1.034 308 R HN 1.086 nan 8.270 nan 0.000 0.465 309 S N 4.167 119.671 115.700 -0.327 0.000 2.545 309 S HA 0.521 4.997 4.470 0.010 0.000 0.275 309 S C -0.750 173.624 174.600 -0.376 0.000 1.299 309 S CA -0.246 57.800 58.200 -0.257 0.000 1.048 309 S CB 0.102 63.182 63.200 -0.200 0.000 0.938 309 S HN 0.442 nan 8.310 nan 0.000 0.496 310 F N 1.944 121.861 119.950 -0.056 0.000 2.691 310 F HA 0.581 5.113 4.527 0.008 0.000 0.334 310 F C 1.138 176.977 175.800 0.064 0.000 1.107 310 F CA -1.122 56.898 58.000 0.033 0.000 0.991 310 F CB 0.857 39.961 39.000 0.173 0.000 1.400 310 F HN 0.528 nan 8.300 nan 0.000 0.503 311 R N 0.987 121.716 120.500 0.383 0.000 2.148 311 R HA -0.178 4.168 4.340 0.010 0.000 0.230 311 R C 1.443 177.883 176.300 0.234 0.000 1.120 311 R CA 2.545 58.789 56.100 0.241 0.000 0.902 311 R CB -0.534 29.897 30.300 0.219 0.000 0.839 311 R HN 0.751 nan 8.270 nan 0.000 0.431 312 E N -1.285 119.094 120.200 0.298 0.000 2.371 312 E HA 0.178 4.535 4.350 0.010 0.000 0.194 312 E C 0.710 177.509 176.600 0.333 0.000 1.012 312 E CA 0.515 57.118 56.400 0.337 0.000 0.860 312 E CB 0.581 30.554 29.700 0.455 0.000 0.811 312 E HN 0.545 nan 8.360 nan 0.000 0.502 313 G N 0.399 109.367 108.800 0.279 0.000 2.529 313 G HA2 0.377 4.343 3.960 0.010 0.000 0.238 313 G HA3 0.377 4.343 3.960 0.010 0.000 0.238 313 G C -1.464 173.267 174.900 -0.281 0.000 1.207 313 G CA -0.119 44.935 45.100 -0.077 0.000 0.928 313 G HN 0.173 nan 8.290 nan 0.000 0.495 314 V N -1.868 117.618 119.914 -0.713 0.000 2.789 314 V HA 0.883 5.009 4.120 0.010 0.000 0.311 314 V C -0.661 174.976 176.094 -0.762 0.000 1.073 314 V CA -1.071 60.918 62.300 -0.519 0.000 0.921 314 V CB 1.914 33.530 31.823 -0.344 0.000 1.009 314 V HN 0.878 nan 8.190 nan 0.000 0.426 315 R N 4.177 124.486 120.500 -0.318 0.000 2.255 315 R HA 0.679 5.025 4.340 0.010 0.000 0.326 315 R C -1.343 174.849 176.300 -0.180 0.000 0.986 315 R CA -0.601 55.377 56.100 -0.202 0.000 0.847 315 R CB 1.228 31.555 30.300 0.044 0.000 1.111 315 R HN 0.919 nan 8.270 nan 0.000 0.452 316 I N 2.960 123.436 120.570 -0.156 0.000 2.441 316 I HA 0.251 4.427 4.170 0.010 0.000 0.295 316 I C 0.236 176.308 176.117 -0.074 0.000 0.994 316 I CA -0.790 60.420 61.300 -0.150 0.000 1.144 316 I CB 2.276 40.175 38.000 -0.169 0.000 1.314 316 I HN 0.434 nan 8.210 nan 0.000 0.445 317 T N 5.952 120.441 114.554 -0.108 0.000 2.909 317 T HA 0.438 4.794 4.350 0.010 0.000 0.286 317 T C -0.023 174.632 174.700 -0.074 0.000 1.002 317 T CA -0.351 61.708 62.100 -0.068 0.000 1.074 317 T CB 1.079 69.881 68.868 -0.110 0.000 0.984 317 T HN 0.146 nan 8.240 nan 0.000 0.495 318 I N 3.206 123.735 120.570 -0.068 0.000 2.379 318 I HA 0.381 4.557 4.170 0.010 0.000 0.290 318 I C 1.047 177.139 176.117 -0.040 0.000 1.063 318 I CA 0.472 61.734 61.300 -0.063 0.000 1.351 318 I CB 0.293 38.246 38.000 -0.077 0.000 1.410 318 I HN 0.795 nan 8.210 nan 0.000 0.505 319 G N 5.685 114.459 108.800 -0.043 0.000 2.940 319 G HA2 0.420 4.387 3.960 0.010 0.000 0.164 319 G HA3 0.420 4.387 3.960 0.010 0.000 0.164 319 G C -0.241 174.622 174.900 -0.061 0.000 1.326 319 G CA -0.749 44.304 45.100 -0.078 0.000 1.020 319 G HN 0.424 nan 8.290 nan 0.000 0.586 320 K N -0.240 120.090 120.400 -0.117 0.000 2.276 320 K HA 0.141 4.467 4.320 0.010 0.000 0.259 320 K C 1.581 178.246 176.600 0.108 0.000 1.001 320 K CA -0.290 55.962 56.287 -0.059 0.000 0.927 320 K CB 1.235 33.679 32.500 -0.093 0.000 0.969 320 K HN 0.473 nan 8.250 nan 0.000 0.490 321 R N 1.882 122.538 120.500 0.261 0.000 2.112 321 R HA -0.220 4.126 4.340 0.010 0.000 0.242 321 R C 1.829 178.185 176.300 0.093 0.000 1.137 321 R CA 2.272 58.499 56.100 0.212 0.000 0.944 321 R CB -0.064 30.405 30.300 0.281 0.000 0.857 321 R HN 0.726 nan 8.270 nan 0.000 0.435 322 E N 0.402 120.646 120.200 0.075 0.000 2.209 322 E HA -0.238 4.118 4.350 0.010 0.000 0.196 322 E C 1.400 178.015 176.600 0.024 0.000 0.993 322 E CA 1.536 57.961 56.400 0.043 0.000 0.819 322 E CB -0.238 29.483 29.700 0.035 0.000 0.745 322 E HN 0.633 nan 8.360 nan 0.000 0.477 323 E N 0.866 121.075 120.200 0.016 0.000 2.051 323 E HA -0.058 4.298 4.350 0.010 0.000 0.189 323 E C 1.982 178.576 176.600 -0.010 0.000 0.979 323 E CA 0.588 56.986 56.400 -0.004 0.000 0.803 323 E CB -0.077 29.611 29.700 -0.020 0.000 0.761 323 E HN 0.265 nan 8.360 nan 0.000 0.451 324 N N 1.431 120.128 118.700 -0.005 0.000 2.149 324 N HA -0.099 4.647 4.740 0.010 0.000 0.188 324 N C 0.456 175.957 175.510 -0.016 0.000 1.019 324 N CA 0.933 53.969 53.050 -0.023 0.000 0.857 324 N CB -0.374 38.095 38.487 -0.030 0.000 0.997 324 N HN 0.149 nan 8.380 nan 0.000 0.426 328 L N 1.350 122.569 121.223 -0.006 0.000 2.013 328 L HA -0.228 4.118 4.340 0.010 0.000 0.212 328 L C 2.594 179.500 176.870 0.060 0.000 1.073 328 L CA 2.020 56.871 54.840 0.017 0.000 0.753 328 L CB -0.683 41.383 42.059 0.012 0.000 0.890 328 L HN 0.273 nan 8.230 nan 0.000 0.432 329 R N -0.311 120.223 120.500 0.057 0.000 2.070 329 R HA -0.147 4.199 4.340 0.010 0.000 0.233 329 R C 2.342 178.715 176.300 0.122 0.000 1.137 329 R CA 1.301 57.446 56.100 0.075 0.000 0.945 329 R CB -0.289 30.048 30.300 0.062 0.000 0.845 329 R HN 0.289 nan 8.270 nan 0.000 0.430 330 E N 0.776 121.061 120.200 0.142 0.000 2.118 330 E HA -0.186 4.170 4.350 0.010 0.000 0.195 330 E C 2.052 178.850 176.600 0.330 0.000 0.992 330 E CA 1.100 57.645 56.400 0.242 0.000 0.804 330 E CB -0.119 29.699 29.700 0.198 0.000 0.741 330 E HN 0.388 nan 8.360 nan 0.000 0.458 331 L N 0.545 121.901 121.223 0.221 0.000 2.240 331 L HA -0.092 4.254 4.340 0.010 0.000 0.211 331 L C 2.335 179.465 176.870 0.433 0.000 1.106 331 L CA 0.612 55.641 54.840 0.314 0.000 0.793 331 L CB -0.218 41.880 42.059 0.066 0.000 0.927 331 L HN 0.102 nan 8.230 nan 0.000 0.446 332 E N 0.192 120.549 120.200 0.262 0.000 2.038 332 E HA -0.216 4.140 4.350 0.010 0.000 0.195 332 E C 1.951 178.596 176.600 0.075 0.000 1.000 332 E CA 1.849 58.346 56.400 0.162 0.000 0.803 332 E CB -0.142 29.610 29.700 0.085 0.000 0.750 332 E HN 0.428 nan 8.360 nan 0.000 0.448 333 V N -1.369 118.556 119.914 0.019 0.000 3.398 333 V HA -0.130 3.997 4.120 0.010 0.000 0.275 333 V C 0.952 176.701 176.094 -0.576 0.000 1.207 333 V CA 1.224 63.372 62.300 -0.253 0.000 1.189 333 V CB -0.977 30.647 31.823 -0.332 0.000 0.838 333 V HN 0.113 nan 8.190 nan 0.000 0.546 334 F N 0.185 120.141 119.950 0.010 0.000 1.901 334 F HA 0.771 5.304 4.527 0.010 0.000 0.224 334 F C 0.874 176.640 175.800 -0.057 0.000 1.236 334 F CA 0.614 58.620 58.000 0.011 0.000 1.304 334 F CB -0.055 38.992 39.000 0.079 0.000 1.866 334 F HN 0.232 nan 8.300 nan 0.000 0.262 335 K N 0.000 120.497 120.400 0.161 0.000 2.780 335 K HA 0.000 4.326 4.320 0.010 0.000 0.191 335 K CA 0.000 nan 56.287 nan 0.000 0.838 335 K CB 0.000 nan 32.500 nan 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543