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 1ku2_1_A DATA FIRST_RESID 93 DATA SEQUENCE SDPVRQYLHE IGQVPLLTLE EEIDLARKVE EGMEAIKKLS EATGLDQELI DATA SEQUENCE REVVRAKILG TARIQKIPGL KEKPDPKTVE EVDGKLKSLP KELKRYLHIA DATA SEQUENCE REGEAARQHL IEANLRLVVS IAKKYTGRGL SFLDLIQEGN QGLIRAVEKF DATA SEQUENCE EYKRRFKFST YATWWIRQAI NRAIADQART IRIPVHMVET INKLSRTARQ DATA SEQUENCE LQQELGREPS YEEIAEAMGP GWDAKRVEET LKIAQEPVSL 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 93 S HA 0.000 nan 4.470 nan 0.000 0.327 93 S C 0.000 174.654 174.600 0.091 0.000 1.055 93 S CA 0.000 58.255 58.200 0.093 0.000 1.107 93 S CB 0.000 63.236 63.200 0.061 0.000 0.593 94 D N -0.478 119.959 120.400 0.060 0.000 3.343 94 D HA -0.168 4.472 4.640 0.001 0.000 0.231 94 D C -2.105 174.227 176.300 0.053 0.000 1.749 94 D CA 1.224 55.252 54.000 0.047 0.000 1.081 94 D CB -1.971 38.853 40.800 0.040 0.000 0.753 94 D HN 0.320 nan 8.370 nan 0.000 0.889 95 P HA 0.035 nan 4.420 nan 0.000 0.228 95 P C 1.737 179.093 177.300 0.093 0.000 1.151 95 P CA 0.957 64.089 63.100 0.053 0.000 0.770 95 P CB 0.033 31.751 31.700 0.030 0.000 0.786 96 V N 0.144 120.112 119.914 0.090 0.000 2.392 96 V HA -0.267 3.854 4.120 0.001 0.000 0.249 96 V C 2.337 178.547 176.094 0.193 0.000 1.059 96 V CA 1.798 64.174 62.300 0.128 0.000 1.051 96 V CB -0.841 31.064 31.823 0.136 0.000 0.658 96 V HN 0.191 nan 8.190 nan 0.000 0.455 97 R N -0.582 120.013 120.500 0.158 0.000 2.148 97 R HA -0.102 4.239 4.340 0.001 0.000 0.223 97 R C 2.350 178.741 176.300 0.151 0.000 1.088 97 R CA 0.797 56.989 56.100 0.153 0.000 0.985 97 R CB -0.238 30.129 30.300 0.111 0.000 0.880 97 R HN 0.526 nan 8.270 nan 0.000 0.451 98 Q N 0.033 119.911 119.800 0.130 0.000 2.016 98 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 98 Q C 1.877 177.988 176.000 0.184 0.000 0.978 98 Q CA 1.399 57.274 55.803 0.119 0.000 0.833 98 Q CB -0.625 28.162 28.738 0.080 0.000 0.895 98 Q HN 0.349 nan 8.270 nan 0.000 0.427 99 Y N 1.791 122.122 120.300 0.052 0.000 2.053 99 Y HA -0.237 4.314 4.550 0.001 0.000 0.277 99 Y C 2.179 178.111 175.900 0.053 0.000 1.159 99 Y CA 1.532 59.652 58.100 0.033 0.000 1.125 99 Y CB -0.614 37.839 38.460 -0.013 0.000 0.969 99 Y HN 0.012 nan 8.280 nan 0.000 0.492 100 L N -0.763 120.484 121.223 0.040 0.000 2.081 100 L HA -0.301 4.040 4.340 0.001 0.000 0.212 100 L C 2.501 179.353 176.870 -0.031 0.000 1.080 100 L CA 1.999 56.816 54.840 -0.039 0.000 0.754 100 L CB -0.959 41.163 42.059 0.105 0.000 0.893 100 L HN 0.378 nan 8.230 nan 0.000 0.433 101 H N 0.022 119.075 119.070 -0.028 0.000 2.293 101 H HA -0.196 4.360 4.556 0.001 0.000 0.300 101 H C 2.323 177.620 175.328 -0.051 0.000 1.082 101 H CA 2.097 58.132 56.048 -0.022 0.000 1.308 101 H CB 0.135 29.900 29.762 0.006 0.000 1.375 101 H HN 0.243 nan 8.280 nan 0.000 0.495 102 E N 0.168 120.425 120.200 0.095 0.000 2.023 102 E HA -0.191 4.159 4.350 0.001 0.000 0.196 102 E C 2.415 178.949 176.600 -0.110 0.000 1.003 102 E CA 1.866 58.278 56.400 0.020 0.000 0.809 102 E CB -0.210 29.518 29.700 0.046 0.000 0.755 102 E HN 0.751 nan 8.360 nan 0.000 0.449 103 I N -1.948 118.490 120.570 -0.220 0.000 2.454 103 I HA -0.059 4.112 4.170 0.001 0.000 0.254 103 I C 2.142 178.156 176.117 -0.171 0.000 1.156 103 I CA 1.559 62.714 61.300 -0.242 0.000 1.433 103 I CB -0.707 37.029 38.000 -0.439 0.000 1.082 103 I HN 0.036 nan 8.210 nan 0.000 0.432 104 G N 0.551 109.246 108.800 -0.175 0.000 2.653 104 G HA2 -0.148 3.813 3.960 0.001 0.000 0.212 104 G HA3 -0.148 3.813 3.960 0.001 0.000 0.212 104 G C 1.518 176.338 174.900 -0.134 0.000 1.138 104 G CA 0.224 45.237 45.100 -0.145 0.000 0.782 104 G HN 0.432 nan 8.290 nan 0.000 0.535 105 Q N -0.286 119.436 119.800 -0.129 0.000 2.259 105 Q HA 0.102 4.443 4.340 0.001 0.000 0.201 105 Q C 1.331 177.294 176.000 -0.061 0.000 0.938 105 Q CA 0.075 55.821 55.803 -0.095 0.000 0.872 105 Q CB -0.053 28.637 28.738 -0.080 0.000 0.971 105 Q HN 0.318 nan 8.270 nan 0.000 0.494 106 V N 4.173 124.053 119.914 -0.057 0.000 2.617 106 V HA -0.001 4.119 4.120 0.001 0.000 0.304 106 V C -1.945 174.129 176.094 -0.033 0.000 1.040 106 V CA -0.620 61.660 62.300 -0.034 0.000 1.149 106 V CB -0.194 31.612 31.823 -0.028 0.000 0.914 106 V HN 0.149 nan 8.190 nan 0.000 0.487 107 P HA 0.358 nan 4.420 nan 0.000 0.274 107 P C -0.448 176.840 177.300 -0.020 0.000 1.256 107 P CA -0.562 62.523 63.100 -0.026 0.000 0.795 107 P CB 0.576 32.259 31.700 -0.029 0.000 1.038 108 L N 0.250 121.463 121.223 -0.017 0.000 2.399 108 L HA 0.413 4.753 4.340 0.001 0.000 0.265 108 L C 0.349 177.212 176.870 -0.012 0.000 1.089 108 L CA -0.806 54.029 54.840 -0.009 0.000 0.802 108 L CB 0.342 42.399 42.059 -0.003 0.000 1.180 108 L HN 0.182 nan 8.230 nan 0.000 0.454 109 L N 0.373 121.592 121.223 -0.007 0.000 2.358 109 L HA 0.520 4.860 4.340 0.001 0.000 0.268 109 L C 0.366 177.237 176.870 0.001 0.000 1.032 109 L CA -0.571 54.261 54.840 -0.012 0.000 0.805 109 L CB 1.865 43.911 42.059 -0.021 0.000 1.253 109 L HN 0.655 nan 8.230 nan 0.000 0.452 110 T N -1.967 112.588 114.554 0.002 0.000 2.952 110 T HA 0.270 4.621 4.350 0.001 0.000 0.286 110 T C 0.730 175.447 174.700 0.029 0.000 1.024 110 T CA -0.771 61.338 62.100 0.014 0.000 1.029 110 T CB 1.517 70.392 68.868 0.012 0.000 1.094 110 T HN 0.456 nan 8.240 nan 0.000 0.515 111 L N 0.645 121.895 121.223 0.044 0.000 2.081 111 L HA -0.050 4.290 4.340 0.001 0.000 0.212 111 L C 2.487 179.406 176.870 0.081 0.000 1.080 111 L CA 2.084 56.968 54.840 0.073 0.000 0.754 111 L CB -0.991 41.119 42.059 0.086 0.000 0.893 111 L HN 0.891 nan 8.230 nan 0.000 0.433 112 E N 0.013 120.248 120.200 0.058 0.000 2.051 112 E HA -0.219 4.132 4.350 0.001 0.000 0.192 112 E C 2.087 178.706 176.600 0.032 0.000 0.991 112 E CA 1.806 58.236 56.400 0.051 0.000 0.799 112 E CB -0.111 29.610 29.700 0.034 0.000 0.748 112 E HN 0.677 nan 8.360 nan 0.000 0.449 113 E N 0.121 120.327 120.200 0.011 0.000 2.047 113 E HA -0.165 4.185 4.350 0.001 0.000 0.191 113 E C 2.133 178.720 176.600 -0.022 0.000 0.987 113 E CA 1.059 57.449 56.400 -0.017 0.000 0.799 113 E CB -0.176 29.504 29.700 -0.033 0.000 0.752 113 E HN 0.332 nan 8.360 nan 0.000 0.449 114 E N 0.717 120.910 120.200 -0.011 0.000 2.086 114 E HA -0.237 4.114 4.350 0.001 0.000 0.200 114 E C 2.157 178.768 176.600 0.019 0.000 1.012 114 E CA 1.231 57.607 56.400 -0.040 0.000 0.812 114 E CB -0.231 29.475 29.700 0.010 0.000 0.743 114 E HN 0.309 nan 8.360 nan 0.000 0.453 115 I N 1.237 121.874 120.570 0.111 0.000 2.439 115 I HA -0.210 3.961 4.170 0.001 0.000 0.251 115 I C 1.844 177.996 176.117 0.058 0.000 1.139 115 I CA 0.760 62.172 61.300 0.186 0.000 1.438 115 I CB -0.149 37.988 38.000 0.228 0.000 1.085 115 I HN 0.014 nan 8.210 nan 0.000 0.427 116 D N 0.818 121.219 120.400 0.001 0.000 2.149 116 D HA -0.091 4.550 4.640 0.001 0.000 0.201 116 D C 2.385 178.627 176.300 -0.096 0.000 0.972 116 D CA 1.151 55.114 54.000 -0.060 0.000 0.835 116 D CB -0.052 40.724 40.800 -0.041 0.000 0.966 116 D HN 0.302 nan 8.370 nan 0.000 0.476 117 L N 0.928 122.106 121.223 -0.074 0.000 2.046 117 L HA -0.145 4.195 4.340 0.001 0.000 0.208 117 L C 2.646 179.458 176.870 -0.098 0.000 1.077 117 L CA 1.026 55.818 54.840 -0.081 0.000 0.747 117 L CB -0.425 41.583 42.059 -0.085 0.000 0.896 117 L HN -0.036 nan 8.230 nan 0.000 0.432 118 A N 0.192 122.972 122.820 -0.068 0.000 1.883 118 A HA -0.288 4.032 4.320 0.001 0.000 0.217 118 A C 2.415 179.921 177.584 -0.130 0.000 1.186 118 A CA 2.085 54.133 52.037 0.018 0.000 0.624 118 A CB -0.657 18.530 19.000 0.312 0.000 0.822 118 A HN 0.353 nan 8.150 nan 0.000 0.444 119 R N -0.164 120.072 120.500 -0.439 0.000 2.091 119 R HA -0.147 4.193 4.340 0.001 0.000 0.238 119 R C 2.090 178.156 176.300 -0.390 0.000 1.136 119 R CA 1.884 57.437 56.100 -0.912 0.000 0.959 119 R CB -0.233 29.461 30.300 -1.010 0.000 0.856 119 R HN 0.537 nan 8.270 nan 0.000 0.437 120 K N -0.330 119.932 120.400 -0.230 0.000 2.147 120 K HA -0.080 4.240 4.320 0.001 0.000 0.205 120 K C 1.927 178.466 176.600 -0.101 0.000 1.049 120 K CA 1.319 57.524 56.287 -0.137 0.000 0.936 120 K CB 0.107 32.548 32.500 -0.098 0.000 0.722 120 K HN 0.063 nan 8.250 nan 0.000 0.446 121 V N 1.209 121.070 119.914 -0.088 0.000 2.307 121 V HA -0.216 3.905 4.120 0.001 0.000 0.245 121 V C 2.267 178.344 176.094 -0.028 0.000 1.045 121 V CA 1.844 64.115 62.300 -0.049 0.000 1.024 121 V CB -0.380 31.427 31.823 -0.027 0.000 0.651 121 V HN 0.285 nan 8.190 nan 0.000 0.449 122 E N 0.834 121.026 120.200 -0.014 0.000 2.051 122 E HA -0.217 4.134 4.350 0.001 0.000 0.192 122 E C 2.150 178.749 176.600 -0.001 0.000 0.991 122 E CA 1.702 58.121 56.400 0.032 0.000 0.799 122 E CB -0.295 29.486 29.700 0.136 0.000 0.748 122 E HN 0.674 nan 8.360 nan 0.000 0.449 123 E N -0.729 119.449 120.200 -0.036 0.000 2.110 123 E HA -0.138 4.212 4.350 0.001 0.000 0.193 123 E C 2.020 178.597 176.600 -0.038 0.000 0.988 123 E CA 0.877 57.257 56.400 -0.033 0.000 0.804 123 E CB -0.302 29.369 29.700 -0.048 0.000 0.745 123 E HN 0.422 nan 8.360 nan 0.000 0.458 124 G N 1.362 110.135 108.800 -0.046 0.000 2.433 124 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 124 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 124 G C 1.535 176.409 174.900 -0.043 0.000 1.186 124 G CA 0.636 45.707 45.100 -0.047 0.000 0.779 124 G HN 0.036 nan 8.290 nan 0.000 0.543 125 M N 0.481 120.061 119.600 -0.033 0.000 2.080 125 M HA -0.072 4.408 4.480 0.001 0.000 0.260 125 M C 2.320 178.592 176.300 -0.047 0.000 1.068 125 M CA 1.525 56.807 55.300 -0.031 0.000 1.109 125 M CB -1.112 31.480 32.600 -0.013 0.000 1.342 125 M HN 0.301 nan 8.290 nan 0.000 0.405 126 E N 0.349 120.520 120.200 -0.047 0.000 2.086 126 E HA -0.165 4.186 4.350 0.001 0.000 0.200 126 E C 1.893 178.409 176.600 -0.140 0.000 1.012 126 E CA 2.173 58.529 56.400 -0.073 0.000 0.812 126 E CB -0.233 29.436 29.700 -0.052 0.000 0.743 126 E HN 0.432 nan 8.360 nan 0.000 0.453 127 A N 0.518 123.258 122.820 -0.134 0.000 1.855 127 A HA -0.127 4.193 4.320 0.001 0.000 0.215 127 A C 2.391 179.878 177.584 -0.162 0.000 1.191 127 A CA 1.539 53.456 52.037 -0.199 0.000 0.613 127 A CB -0.830 18.138 19.000 -0.054 0.000 0.829 127 A HN 0.354 nan 8.150 nan 0.000 0.442 128 I N -0.161 120.362 120.570 -0.079 0.000 2.300 128 I HA -0.355 3.815 4.170 0.001 0.000 0.252 128 I C 2.557 178.634 176.117 -0.066 0.000 1.119 128 I CA 2.064 63.334 61.300 -0.051 0.000 1.384 128 I CB -0.345 37.634 38.000 -0.035 0.000 1.062 128 I HN 0.469 nan 8.210 nan 0.000 0.426 129 K N 1.193 121.537 120.400 -0.092 0.000 2.002 129 K HA -0.218 4.103 4.320 0.001 0.000 0.209 129 K C 2.213 178.749 176.600 -0.107 0.000 1.048 129 K CA 1.334 57.570 56.287 -0.086 0.000 0.930 129 K CB 0.075 32.522 32.500 -0.089 0.000 0.714 129 K HN 0.063 nan 8.250 nan 0.000 0.438 130 K N 1.061 121.337 120.400 -0.207 0.000 2.044 130 K HA -0.163 4.158 4.320 0.001 0.000 0.210 130 K C 2.235 178.798 176.600 -0.061 0.000 1.049 130 K CA 1.320 57.463 56.287 -0.240 0.000 0.927 130 K CB -0.643 31.395 32.500 -0.769 0.000 0.713 130 K HN 0.258 nan 8.250 nan 0.000 0.443 131 L N 0.607 121.814 121.223 -0.027 0.000 1.971 131 L HA -0.241 4.100 4.340 0.001 0.000 0.215 131 L C 2.731 179.617 176.870 0.026 0.000 1.072 131 L CA 1.672 56.542 54.840 0.050 0.000 0.758 131 L CB -0.754 41.334 42.059 0.048 0.000 0.889 131 L HN 0.214 nan 8.230 nan 0.000 0.433 132 S N -0.423 115.277 115.700 0.001 0.000 2.365 132 S HA -0.278 4.192 4.470 0.001 0.000 0.225 132 S C 1.538 176.140 174.600 0.003 0.000 1.039 132 S CA 1.407 59.607 58.200 0.000 0.000 1.033 132 S CB -0.282 62.912 63.200 -0.010 0.000 0.887 132 S HN 0.409 nan 8.310 nan 0.000 0.447 133 E N 0.015 120.212 120.200 -0.006 0.000 2.528 133 E HA 0.294 4.644 4.350 0.001 0.000 0.237 133 E C 0.204 176.815 176.600 0.018 0.000 1.408 133 E CA 0.356 56.755 56.400 -0.001 0.000 1.571 133 E CB -0.378 29.313 29.700 -0.016 0.000 1.395 133 E HN 0.528 nan 8.360 nan 0.000 0.438 134 A N -0.383 122.454 122.820 0.028 0.000 2.487 134 A HA 0.027 4.348 4.320 0.001 0.000 0.192 134 A C 1.108 178.713 177.584 0.036 0.000 1.709 134 A CA 0.109 52.171 52.037 0.042 0.000 1.105 134 A CB 0.355 19.400 19.000 0.075 0.000 1.081 134 A HN 0.264 nan 8.150 nan 0.000 0.445 135 T N -1.924 112.647 114.554 0.028 0.000 2.993 135 T HA 0.396 4.747 4.350 0.001 0.000 0.260 135 T C 1.316 176.025 174.700 0.015 0.000 0.939 135 T CA 1.598 63.712 62.100 0.023 0.000 0.886 135 T CB 0.013 68.897 68.868 0.027 0.000 1.209 135 T HN 1.942 nan 8.240 nan 0.000 0.518 136 G N 1.906 110.714 108.800 0.013 0.000 2.179 136 G HA2 -0.219 3.742 3.960 0.001 0.000 0.257 136 G HA3 -0.219 3.742 3.960 0.001 0.000 0.257 136 G C 0.692 175.595 174.900 0.006 0.000 1.010 136 G CA 0.649 45.754 45.100 0.008 0.000 0.736 136 G HN 0.573 nan 8.290 nan 0.000 0.513 137 L N 0.108 121.335 121.223 0.007 0.000 2.627 137 L HA 0.184 4.524 4.340 0.001 0.000 0.233 137 L C 0.962 177.833 176.870 0.002 0.000 1.144 137 L CA 0.517 55.360 54.840 0.005 0.000 0.892 137 L CB -0.130 41.933 42.059 0.007 0.000 1.039 137 L HN 0.530 nan 8.230 nan 0.000 0.442 138 D N 0.432 120.832 120.400 -0.000 0.000 7.535 138 D HA -0.202 4.439 4.640 0.001 0.000 0.259 138 D C 0.819 177.116 176.300 -0.005 0.000 2.071 138 D CA 0.426 54.425 54.000 -0.003 0.000 1.897 138 D CB 0.354 41.153 40.800 -0.002 0.000 0.821 138 D HN 0.322 nan 8.370 nan 0.000 0.521 139 Q N 2.388 122.183 119.800 -0.009 0.000 2.062 139 Q HA -0.266 4.075 4.340 0.001 0.000 0.209 139 Q C 1.542 177.535 176.000 -0.011 0.000 0.996 139 Q CA 2.312 58.108 55.803 -0.012 0.000 0.859 139 Q CB -0.052 28.676 28.738 -0.016 0.000 0.920 139 Q HN 0.534 nan 8.270 nan 0.000 0.415 140 E N 0.579 120.773 120.200 -0.010 0.000 2.097 140 E HA -0.172 4.178 4.350 0.001 0.000 0.196 140 E C 1.892 178.486 176.600 -0.010 0.000 1.000 140 E CA 0.988 57.382 56.400 -0.010 0.000 0.804 140 E CB -0.235 29.460 29.700 -0.008 0.000 0.740 140 E HN 0.296 nan 8.360 nan 0.000 0.454 141 L N 0.021 121.240 121.223 -0.007 0.000 1.988 141 L HA -0.150 4.191 4.340 0.001 0.000 0.207 141 L C 2.377 179.243 176.870 -0.006 0.000 1.071 141 L CA 1.153 55.989 54.840 -0.006 0.000 0.744 141 L CB -0.508 41.549 42.059 -0.004 0.000 0.893 141 L HN 0.186 nan 8.230 nan 0.000 0.433 142 I N -0.535 120.032 120.570 -0.005 0.000 2.145 142 I HA -0.393 3.777 4.170 0.001 0.000 0.244 142 I C 2.880 178.992 176.117 -0.008 0.000 1.075 142 I CA 1.451 62.748 61.300 -0.003 0.000 1.332 142 I CB -0.483 37.516 38.000 -0.002 0.000 1.033 142 I HN 0.321 nan 8.210 nan 0.000 0.410 143 R N 0.946 121.438 120.500 -0.012 0.000 2.075 143 R HA -0.171 4.169 4.340 0.001 0.000 0.232 143 R C 2.163 178.452 176.300 -0.018 0.000 1.126 143 R CA 1.570 57.660 56.100 -0.017 0.000 0.963 143 R CB -0.126 30.163 30.300 -0.020 0.000 0.858 143 R HN 0.435 nan 8.270 nan 0.000 0.435 144 E N -0.347 119.843 120.200 -0.016 0.000 2.097 144 E HA -0.189 4.161 4.350 0.001 0.000 0.196 144 E C 1.972 178.563 176.600 -0.015 0.000 1.000 144 E CA 1.743 58.134 56.400 -0.016 0.000 0.804 144 E CB 0.030 29.722 29.700 -0.013 0.000 0.740 144 E HN 0.157 nan 8.360 nan 0.000 0.454 145 V N 0.678 120.585 119.914 -0.012 0.000 2.270 145 V HA -0.224 3.897 4.120 0.001 0.000 0.245 145 V C 2.379 178.466 176.094 -0.012 0.000 1.043 145 V CA 1.365 63.659 62.300 -0.009 0.000 1.014 145 V CB -0.511 31.309 31.823 -0.005 0.000 0.645 145 V HN 0.124 nan 8.190 nan 0.000 0.447 146 V N 0.885 120.791 119.914 -0.012 0.000 2.282 146 V HA -0.351 3.770 4.120 0.001 0.000 0.249 146 V C 2.603 178.681 176.094 -0.025 0.000 1.057 146 V CA 2.692 64.983 62.300 -0.016 0.000 1.032 146 V CB -0.999 30.813 31.823 -0.018 0.000 0.645 146 V HN 0.615 nan 8.190 nan 0.000 0.447 147 R N 1.005 121.488 120.500 -0.029 0.000 2.094 147 R HA -0.219 4.121 4.340 0.001 0.000 0.239 147 R C 2.295 178.575 176.300 -0.034 0.000 1.137 147 R CA 2.207 58.285 56.100 -0.037 0.000 0.943 147 R CB -0.798 29.481 30.300 -0.035 0.000 0.850 147 R HN 0.410 nan 8.270 nan 0.000 0.433 148 A N 1.920 124.725 122.820 -0.025 0.000 1.884 148 A HA -0.264 4.057 4.320 0.001 0.000 0.219 148 A C 2.171 179.742 177.584 -0.020 0.000 1.197 148 A CA 2.025 54.049 52.037 -0.021 0.000 0.637 148 A CB -0.889 18.102 19.000 -0.015 0.000 0.827 148 A HN 0.457 nan 8.150 nan 0.000 0.450 149 K N 0.169 120.558 120.400 -0.018 0.000 2.286 149 K HA -0.120 4.201 4.320 0.001 0.000 0.203 149 K C 1.597 178.184 176.600 -0.021 0.000 1.045 149 K CA 1.720 57.998 56.287 -0.014 0.000 0.935 149 K CB -0.385 32.110 32.500 -0.009 0.000 0.737 149 K HN 0.622 nan 8.250 nan 0.000 0.460 150 I N 0.497 121.047 120.570 -0.033 0.000 2.703 150 I HA -0.166 4.004 4.170 0.001 0.000 0.259 150 I C 1.874 177.961 176.117 -0.051 0.000 1.151 150 I CA -0.001 61.270 61.300 -0.048 0.000 1.470 150 I CB -0.068 37.889 38.000 -0.073 0.000 1.112 150 I HN -0.000 nan 8.210 nan 0.000 0.437 151 L N 1.125 122.323 121.223 -0.042 0.000 2.261 151 L HA -0.140 4.201 4.340 0.001 0.000 0.216 151 L C 2.562 179.418 176.870 -0.024 0.000 1.114 151 L CA 1.823 56.642 54.840 -0.035 0.000 0.777 151 L CB -1.977 40.066 42.059 -0.026 0.000 0.910 151 L HN 0.288 nan 8.230 nan 0.000 0.440 152 G N -0.690 108.098 108.800 -0.020 0.000 2.446 152 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 152 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 152 G C 1.471 176.366 174.900 -0.008 0.000 1.168 152 G CA 1.288 46.381 45.100 -0.011 0.000 0.771 152 G HN 0.387 nan 8.290 nan 0.000 0.551 153 T N 1.148 115.695 114.554 -0.013 0.000 3.081 153 T HA 0.503 4.854 4.350 0.001 0.000 0.250 153 T C 1.351 176.045 174.700 -0.011 0.000 1.100 153 T CA 0.223 62.320 62.100 -0.006 0.000 1.038 153 T CB 0.101 68.969 68.868 -0.000 0.000 0.962 153 T HN 0.478 nan 8.240 nan 0.000 0.516 154 A N 2.025 124.828 122.820 -0.028 0.000 2.591 154 A HA 0.019 4.339 4.320 0.001 0.000 0.244 154 A C 1.616 179.195 177.584 -0.009 0.000 1.031 154 A CA 0.123 52.138 52.037 -0.038 0.000 0.767 154 A CB -0.166 18.809 19.000 -0.041 0.000 0.942 154 A HN 0.472 nan 8.150 nan 0.000 0.514 155 R N 1.776 122.275 120.500 -0.001 0.000 2.193 155 R HA 0.010 4.351 4.340 0.001 0.000 0.229 155 R C -0.137 176.172 176.300 0.016 0.000 1.110 155 R CA 1.252 57.362 56.100 0.017 0.000 0.988 155 R CB -0.162 30.157 30.300 0.032 0.000 0.871 155 R HN 0.749 nan 8.270 nan 0.000 0.458 156 I N 0.566 121.143 120.570 0.012 0.000 2.531 156 I HA 0.087 4.258 4.170 0.001 0.000 0.283 156 I C -0.091 176.042 176.117 0.026 0.000 1.083 156 I CA -0.487 60.831 61.300 0.031 0.000 1.071 156 I CB 2.246 40.269 38.000 0.038 0.000 1.210 156 I HN 0.113 nan 8.210 nan 0.000 0.450 157 Q N 3.558 123.375 119.800 0.028 0.000 2.373 157 Q HA 0.199 4.540 4.340 0.001 0.000 0.210 157 Q C 0.290 176.299 176.000 0.015 0.000 0.913 157 Q CA 0.423 56.234 55.803 0.013 0.000 0.911 157 Q CB 0.711 29.453 28.738 0.007 0.000 1.040 157 Q HN 0.312 nan 8.270 nan 0.000 0.521 158 K N 1.707 122.125 120.400 0.029 0.000 2.385 158 K HA 0.339 4.660 4.320 0.001 0.000 0.229 158 K C -0.927 175.681 176.600 0.013 0.000 1.089 158 K CA -0.125 56.169 56.287 0.012 0.000 1.060 158 K CB 0.469 32.971 32.500 0.005 0.000 1.698 158 K HN 0.165 nan 8.250 nan 0.000 0.469 159 I N 4.947 125.525 120.570 0.014 0.000 2.337 159 I HA 0.102 4.273 4.170 0.001 0.000 0.291 159 I C -1.657 174.402 176.117 -0.096 0.000 1.046 159 I CA -1.900 59.405 61.300 0.008 0.000 1.324 159 I CB 0.723 38.757 38.000 0.056 0.000 1.409 159 I HN 0.109 nan 8.210 nan 0.000 0.494 160 P HA -0.039 nan 4.420 nan 0.000 0.266 160 P C 0.856 178.066 177.300 -0.150 0.000 1.193 160 P CA 0.686 63.646 63.100 -0.233 0.000 0.770 160 P CB 0.793 32.256 31.700 -0.396 0.000 0.836 161 G N 1.580 110.312 108.800 -0.114 0.000 2.304 161 G HA2 -0.245 3.716 3.960 0.001 0.000 0.252 161 G HA3 -0.245 3.716 3.960 0.001 0.000 0.252 161 G C 0.015 174.881 174.900 -0.056 0.000 1.014 161 G CA 0.117 45.169 45.100 -0.080 0.000 0.619 161 G HN 0.515 nan 8.290 nan 0.000 0.525 162 L N 1.135 122.327 121.223 -0.052 0.000 2.292 162 L HA 0.424 4.765 4.340 0.001 0.000 0.284 162 L C 0.837 177.686 176.870 -0.034 0.000 1.065 162 L CA -0.790 54.029 54.840 -0.036 0.000 0.806 162 L CB 1.190 43.232 42.059 -0.027 0.000 1.175 162 L HN 0.011 nan 8.230 nan 0.000 0.431 163 K N 2.170 122.553 120.400 -0.028 0.000 2.448 163 K HA 0.002 4.323 4.320 0.001 0.000 0.278 163 K C 0.075 176.661 176.600 -0.023 0.000 1.009 163 K CA 0.020 56.292 56.287 -0.025 0.000 0.995 163 K CB 1.093 33.581 32.500 -0.021 0.000 0.917 163 K HN 0.475 nan 8.250 nan 0.000 0.481 164 E N 2.667 122.854 120.200 -0.022 0.000 3.281 164 E HA 0.079 4.430 4.350 0.001 0.000 0.467 164 E C -0.769 175.820 176.600 -0.017 0.000 0.293 164 E CA 0.024 56.412 56.400 -0.020 0.000 2.729 164 E CB 0.290 29.979 29.700 -0.019 0.000 2.276 164 E HN 0.256 nan 8.360 nan 0.000 0.424 165 K N 1.457 121.848 120.400 -0.015 0.000 2.513 165 K HA -0.059 4.262 4.320 0.001 0.000 0.275 165 K C -2.008 174.585 176.600 -0.012 0.000 1.025 165 K CA -0.123 56.157 56.287 -0.013 0.000 1.125 165 K CB -0.121 32.373 32.500 -0.011 0.000 0.843 165 K HN 0.234 nan 8.250 nan 0.000 0.486 166 P HA -0.113 nan 4.420 nan 0.000 0.269 166 P C -1.138 176.157 177.300 -0.008 0.000 1.376 166 P CA 0.575 63.669 63.100 -0.010 0.000 0.775 166 P CB -0.079 31.615 31.700 -0.010 0.000 1.345 167 D N -0.392 120.003 120.400 -0.008 0.000 4.704 167 D HA -0.076 4.564 4.640 0.001 0.000 0.225 167 D C -1.734 174.563 176.300 -0.006 0.000 1.436 167 D CA -0.195 53.801 54.000 -0.007 0.000 1.085 167 D CB -0.066 40.730 40.800 -0.006 0.000 0.518 167 D HN 0.105 nan 8.370 nan 0.000 0.246 168 P HA -0.184 nan 4.420 nan 0.000 0.225 168 P C 0.993 178.291 177.300 -0.003 0.000 1.141 168 P CA 1.052 64.149 63.100 -0.004 0.000 0.774 168 P CB 0.186 31.884 31.700 -0.004 0.000 0.760 169 K N -0.676 119.722 120.400 -0.003 0.000 2.121 169 K HA 0.031 4.352 4.320 0.001 0.000 0.203 169 K C 2.171 178.770 176.600 -0.002 0.000 1.041 169 K CA 1.377 57.663 56.287 -0.002 0.000 0.969 169 K CB -0.532 31.967 32.500 -0.002 0.000 0.799 169 K HN 0.074 nan 8.250 nan 0.000 0.456 170 T N 1.373 115.925 114.554 -0.002 0.000 2.857 170 T HA -0.070 4.281 4.350 0.001 0.000 0.266 170 T C 2.096 176.794 174.700 -0.002 0.000 1.048 170 T CA 0.901 63.000 62.100 -0.002 0.000 1.139 170 T CB -0.180 68.686 68.868 -0.003 0.000 0.874 170 T HN -0.101 nan 8.240 nan 0.000 0.455 171 V N 1.314 121.226 119.914 -0.003 0.000 2.407 171 V HA -0.066 4.054 4.120 0.001 0.000 0.248 171 V C 1.493 177.586 176.094 -0.001 0.000 1.055 171 V CA 1.346 63.645 62.300 -0.003 0.000 1.049 171 V CB -0.566 31.254 31.823 -0.004 0.000 0.662 171 V HN 0.384 nan 8.190 nan 0.000 0.455 172 E N 0.249 120.449 120.200 -0.001 0.000 2.594 172 E HA 0.123 4.474 4.350 0.001 0.000 0.300 172 E C 0.948 177.548 176.600 0.000 0.000 1.568 172 E CA 0.319 56.718 56.400 -0.000 0.000 1.811 172 E CB -0.340 29.359 29.700 -0.001 0.000 1.458 172 E HN 0.899 nan 8.360 nan 0.000 0.470 173 E N -3.108 117.093 120.200 0.001 0.000 1.920 173 E HA -0.077 4.274 4.350 0.001 0.000 0.250 173 E C 1.030 177.632 176.600 0.003 0.000 1.075 173 E CA 0.097 56.498 56.400 0.002 0.000 1.683 173 E CB -0.417 29.284 29.700 0.001 0.000 3.768 173 E HN 0.031 nan 8.360 nan 0.000 0.959 174 V N 2.264 122.180 119.914 0.003 0.000 2.594 174 V HA -0.170 3.951 4.120 0.001 0.000 0.253 174 V C 1.955 178.052 176.094 0.005 0.000 1.069 174 V CA 2.330 64.633 62.300 0.004 0.000 1.082 174 V CB -0.450 31.374 31.823 0.002 0.000 0.680 174 V HN 0.371 nan 8.190 nan 0.000 0.469 175 D N 0.049 120.451 120.400 0.004 0.000 2.347 175 D HA -0.007 4.633 4.640 0.001 0.000 0.213 175 D C 2.084 178.388 176.300 0.007 0.000 0.985 175 D CA 1.009 55.012 54.000 0.005 0.000 0.879 175 D CB 0.388 41.190 40.800 0.003 0.000 0.919 175 D HN 0.425 nan 8.370 nan 0.000 0.526 176 G N 0.943 109.746 108.800 0.006 0.000 2.404 176 G HA2 -0.265 3.695 3.960 0.001 0.000 0.215 176 G HA3 -0.265 3.695 3.960 0.001 0.000 0.215 176 G C 1.754 176.659 174.900 0.007 0.000 1.174 176 G CA 0.945 46.049 45.100 0.006 0.000 0.780 176 G HN 0.198 nan 8.290 nan 0.000 0.537 177 K N 0.762 121.167 120.400 0.008 0.000 2.026 177 K HA 0.094 4.414 4.320 0.001 0.000 0.208 177 K C 2.430 179.039 176.600 0.014 0.000 1.048 177 K CA 0.969 57.263 56.287 0.011 0.000 0.929 177 K CB -0.804 31.703 32.500 0.011 0.000 0.713 177 K HN 0.324 nan 8.250 nan 0.000 0.439 178 L N 0.573 121.806 121.223 0.016 0.000 2.081 178 L HA -0.239 4.102 4.340 0.001 0.000 0.212 178 L C 2.361 179.243 176.870 0.020 0.000 1.080 178 L CA 1.646 56.499 54.840 0.021 0.000 0.754 178 L CB -0.430 41.642 42.059 0.020 0.000 0.893 178 L HN 0.217 nan 8.230 nan 0.000 0.433 179 K N 0.135 120.544 120.400 0.015 0.000 2.009 179 K HA -0.103 4.217 4.320 0.001 0.000 0.210 179 K C 1.061 177.667 176.600 0.010 0.000 1.049 179 K CA 1.521 57.816 56.287 0.012 0.000 0.929 179 K CB -0.217 32.289 32.500 0.009 0.000 0.714 179 K HN 0.305 nan 8.250 nan 0.000 0.440 180 S N 1.665 117.370 115.700 0.009 0.000 2.642 180 S HA 0.400 4.871 4.470 0.001 0.000 0.309 180 S C -0.314 174.291 174.600 0.008 0.000 1.125 180 S CA -0.633 57.571 58.200 0.006 0.000 1.055 180 S CB -0.183 63.020 63.200 0.005 0.000 1.157 180 S HN 0.090 nan 8.310 nan 0.000 0.513 181 L N 3.208 124.435 121.223 0.007 0.000 2.431 181 L HA 0.565 4.906 4.340 0.001 0.000 0.266 181 L C -2.229 174.639 176.870 -0.003 0.000 0.978 181 L CA -2.544 52.301 54.840 0.008 0.000 0.822 181 L CB 2.347 44.416 42.059 0.017 0.000 1.310 181 L HN 0.355 nan 8.230 nan 0.000 0.409 182 P HA -0.078 nan 4.420 nan 0.000 0.269 182 P C 0.023 177.304 177.300 -0.032 0.000 1.205 182 P CA -0.224 62.865 63.100 -0.017 0.000 0.780 182 P CB 0.695 32.386 31.700 -0.015 0.000 0.858 183 K N 2.076 122.453 120.400 -0.039 0.000 2.059 183 K HA -0.281 4.040 4.320 0.001 0.000 0.212 183 K C 1.883 178.431 176.600 -0.087 0.000 1.050 183 K CA 2.416 58.670 56.287 -0.053 0.000 0.927 183 K CB -1.022 31.448 32.500 -0.049 0.000 0.714 183 K HN 0.307 nan 8.250 nan 0.000 0.447 184 E N 0.297 120.436 120.200 -0.102 0.000 2.049 184 E HA -0.145 4.205 4.350 0.001 0.000 0.198 184 E C 1.585 178.017 176.600 -0.281 0.000 1.007 184 E CA 1.627 57.920 56.400 -0.177 0.000 0.809 184 E CB -0.348 29.267 29.700 -0.141 0.000 0.749 184 E HN 0.361 nan 8.360 nan 0.000 0.450 185 L N 0.518 121.642 121.223 -0.165 0.000 2.610 185 L HA 0.050 4.390 4.340 0.001 0.000 0.232 185 L C 1.744 178.591 176.870 -0.038 0.000 1.149 185 L CA 0.950 55.731 54.840 -0.099 0.000 0.872 185 L CB -0.435 41.644 42.059 0.033 0.000 0.992 185 L HN -0.001 nan 8.230 nan 0.000 0.447 186 K N 0.318 120.679 120.400 -0.064 0.000 2.228 186 K HA -0.049 4.271 4.320 0.001 0.000 0.202 186 K C 2.208 178.815 176.600 0.012 0.000 1.051 186 K CA 0.724 57.002 56.287 -0.014 0.000 0.960 186 K CB 0.128 32.611 32.500 -0.028 0.000 0.743 186 K HN 0.396 nan 8.250 nan 0.000 0.458 187 R N -1.536 118.934 120.500 -0.050 0.000 2.093 187 R HA -0.029 4.312 4.340 0.001 0.000 0.224 187 R C 1.861 178.248 176.300 0.145 0.000 1.101 187 R CA 1.143 57.256 56.100 0.022 0.000 0.979 187 R CB -0.930 29.328 30.300 -0.070 0.000 0.877 187 R HN 0.191 nan 8.270 nan 0.000 0.441 188 Y N 0.964 121.295 120.300 0.051 0.000 2.207 188 Y HA -0.192 4.359 4.550 0.001 0.000 0.287 188 Y C 2.252 178.170 175.900 0.029 0.000 1.156 188 Y CA 0.366 58.486 58.100 0.033 0.000 1.182 188 Y CB -0.002 38.469 38.460 0.020 0.000 0.979 188 Y HN 0.103 nan 8.280 nan 0.000 0.521 189 L N -0.335 121.008 121.223 0.200 0.000 2.291 189 L HA -0.160 4.180 4.340 0.001 0.000 0.214 189 L C 2.087 179.021 176.870 0.107 0.000 1.120 189 L CA 1.739 56.651 54.840 0.120 0.000 0.799 189 L CB -0.792 41.323 42.059 0.093 0.000 0.925 189 L HN 0.201 nan 8.230 nan 0.000 0.446 190 H N -0.436 118.665 119.070 0.051 0.000 2.333 190 H HA -0.019 4.537 4.556 0.001 0.000 0.302 190 H C 2.070 177.419 175.328 0.036 0.000 1.075 190 H CA 2.168 58.235 56.048 0.032 0.000 1.348 190 H CB -0.178 29.596 29.762 0.021 0.000 1.393 190 H HN 0.376 nan 8.280 nan 0.000 0.509 191 I N 0.426 120.955 120.570 -0.067 0.000 2.454 191 I HA -0.233 3.938 4.170 0.001 0.000 0.254 191 I C 2.572 178.626 176.117 -0.105 0.000 1.156 191 I CA 0.914 62.150 61.300 -0.106 0.000 1.433 191 I CB -0.402 37.623 38.000 0.042 0.000 1.082 191 I HN 0.432 nan 8.210 nan 0.000 0.432 192 A N 1.084 123.871 122.820 -0.054 0.000 1.854 192 A HA -0.135 4.185 4.320 0.001 0.000 0.214 192 A C 2.408 179.947 177.584 -0.076 0.000 1.192 192 A CA 1.119 53.128 52.037 -0.046 0.000 0.611 192 A CB -0.465 18.530 19.000 -0.008 0.000 0.832 192 A HN 0.262 nan 8.150 nan 0.000 0.442 193 R N -0.537 119.912 120.500 -0.086 0.000 2.120 193 R HA -0.116 4.225 4.340 0.001 0.000 0.234 193 R C 2.171 178.395 176.300 -0.126 0.000 1.123 193 R CA 1.436 57.485 56.100 -0.084 0.000 0.975 193 R CB -0.218 30.053 30.300 -0.047 0.000 0.866 193 R HN 0.694 nan 8.270 nan 0.000 0.446 194 E N -0.336 119.730 120.200 -0.224 0.000 2.158 194 E HA -0.080 4.270 4.350 0.001 0.000 0.191 194 E C 1.915 178.445 176.600 -0.117 0.000 0.982 194 E CA 0.863 57.142 56.400 -0.202 0.000 0.823 194 E CB 0.082 29.573 29.700 -0.348 0.000 0.766 194 E HN 0.447 nan 8.360 nan 0.000 0.468 195 G N 0.387 109.119 108.800 -0.113 0.000 2.430 195 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 195 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 195 G C 1.464 176.321 174.900 -0.072 0.000 1.146 195 G CA 0.336 45.387 45.100 -0.082 0.000 0.793 195 G HN 0.143 nan 8.290 nan 0.000 0.537 196 E N 0.558 120.713 120.200 -0.076 0.000 2.285 196 E HA 0.217 4.568 4.350 0.001 0.000 0.194 196 E C 2.559 179.098 176.600 -0.103 0.000 0.997 196 E CA 0.883 57.237 56.400 -0.076 0.000 0.845 196 E CB -0.176 29.485 29.700 -0.064 0.000 0.782 196 E HN 0.278 nan 8.360 nan 0.000 0.491 197 A N 0.272 123.027 122.820 -0.108 0.000 1.970 197 A HA 0.113 4.434 4.320 0.001 0.000 0.216 197 A C 2.282 179.742 177.584 -0.206 0.000 1.170 197 A CA 1.358 53.291 52.037 -0.174 0.000 0.645 197 A CB -0.520 18.424 19.000 -0.094 0.000 0.816 197 A HN 0.316 nan 8.150 nan 0.000 0.447 198 A N 0.212 123.006 122.820 -0.044 0.000 1.872 198 A HA -0.121 4.200 4.320 0.001 0.000 0.214 198 A C 2.219 179.777 177.584 -0.044 0.000 1.187 198 A CA 1.579 53.642 52.037 0.042 0.000 0.614 198 A CB -0.546 18.453 19.000 -0.003 0.000 0.826 198 A HN 0.538 nan 8.150 nan 0.000 0.442 199 R N -0.752 119.698 120.500 -0.082 0.000 2.117 199 R HA -0.265 4.076 4.340 0.001 0.000 0.243 199 R C 2.252 178.485 176.300 -0.112 0.000 1.143 199 R CA 2.115 58.158 56.100 -0.095 0.000 0.968 199 R CB -0.254 30.000 30.300 -0.076 0.000 0.863 199 R HN 0.510 nan 8.270 nan 0.000 0.444 200 Q N -0.133 119.572 119.800 -0.158 0.000 2.079 200 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 200 Q C 1.793 177.693 176.000 -0.167 0.000 0.974 200 Q CA 1.833 57.525 55.803 -0.185 0.000 0.840 200 Q CB -0.239 28.342 28.738 -0.262 0.000 0.898 200 Q HN 0.541 nan 8.270 nan 0.000 0.430 201 H N -0.502 118.527 119.070 -0.069 0.000 2.352 201 H HA -0.127 4.430 4.556 0.001 0.000 0.299 201 H C 1.948 177.218 175.328 -0.097 0.000 1.097 201 H CA 1.534 57.538 56.048 -0.072 0.000 1.311 201 H CB -0.360 29.358 29.762 -0.073 0.000 1.377 201 H HN 0.233 nan 8.280 nan 0.000 0.504 202 L N 0.910 122.117 121.223 -0.026 0.000 1.994 202 L HA -0.127 4.213 4.340 0.001 0.000 0.208 202 L C 2.481 179.275 176.870 -0.127 0.000 1.071 202 L CA 1.262 55.999 54.840 -0.171 0.000 0.745 202 L CB -0.762 41.095 42.059 -0.336 0.000 0.892 202 L HN 0.129 nan 8.230 nan 0.000 0.431 203 I N -0.799 119.720 120.570 -0.086 0.000 2.208 203 I HA -0.333 3.838 4.170 0.001 0.000 0.245 203 I C 2.376 178.501 176.117 0.013 0.000 1.097 203 I CA 1.532 62.823 61.300 -0.015 0.000 1.363 203 I CB -0.410 37.580 38.000 -0.015 0.000 1.051 203 I HN 0.368 nan 8.210 nan 0.000 0.413 204 E N 0.765 120.965 120.200 -0.000 0.000 2.106 204 E HA -0.158 4.192 4.350 0.001 0.000 0.192 204 E C 2.178 178.783 176.600 0.008 0.000 0.984 204 E CA 1.120 57.525 56.400 0.009 0.000 0.806 204 E CB -0.126 29.583 29.700 0.016 0.000 0.750 204 E HN 0.503 nan 8.360 nan 0.000 0.458 205 A N 0.671 123.498 122.820 0.011 0.000 2.239 205 A HA -0.048 4.273 4.320 0.001 0.000 0.209 205 A C 1.213 178.815 177.584 0.030 0.000 1.171 205 A CA 0.695 52.737 52.037 0.009 0.000 0.768 205 A CB 0.060 19.058 19.000 -0.003 0.000 0.790 205 A HN 0.123 nan 8.150 nan 0.000 0.478 206 N N -0.822 117.909 118.700 0.051 0.000 2.194 206 N HA 0.217 4.958 4.740 0.001 0.000 0.231 206 N C 0.849 176.399 175.510 0.066 0.000 1.247 206 N CA -0.013 53.088 53.050 0.086 0.000 0.884 206 N CB 0.542 39.140 38.487 0.184 0.000 1.146 206 N HN 0.386 nan 8.380 nan 0.000 0.516 207 L N 0.135 121.379 121.223 0.034 0.000 2.217 207 L HA 0.038 4.379 4.340 0.001 0.000 0.211 207 L C 2.496 179.372 176.870 0.010 0.000 1.107 207 L CA 0.879 55.738 54.840 0.032 0.000 0.783 207 L CB -0.072 41.980 42.059 -0.011 0.000 0.919 207 L HN 0.041 nan 8.230 nan 0.000 0.442 208 R N 0.028 120.520 120.500 -0.013 0.000 2.092 208 R HA -0.117 4.224 4.340 0.001 0.000 0.231 208 R C 2.346 178.669 176.300 0.037 0.000 1.119 208 R CA 0.997 57.094 56.100 -0.004 0.000 0.970 208 R CB -0.202 30.088 30.300 -0.016 0.000 0.864 208 R HN 0.314 nan 8.270 nan 0.000 0.440 209 L N 0.811 122.060 121.223 0.042 0.000 2.012 209 L HA -0.215 4.125 4.340 0.001 0.000 0.210 209 L C 2.081 178.988 176.870 0.062 0.000 1.073 209 L CA 1.582 56.453 54.840 0.051 0.000 0.748 209 L CB -0.288 41.801 42.059 0.050 0.000 0.891 209 L HN 0.087 nan 8.230 nan 0.000 0.431 210 V N -0.532 119.419 119.914 0.063 0.000 2.287 210 V HA -0.292 3.828 4.120 0.001 0.000 0.248 210 V C 2.531 178.675 176.094 0.083 0.000 1.053 210 V CA 1.734 64.071 62.300 0.062 0.000 1.027 210 V CB -0.388 31.473 31.823 0.062 0.000 0.646 210 V HN 0.301 nan 8.190 nan 0.000 0.447 211 V N -0.293 119.681 119.914 0.101 0.000 2.255 211 V HA -0.270 3.850 4.120 0.001 0.000 0.247 211 V C 2.588 178.817 176.094 0.225 0.000 1.051 211 V CA 2.400 64.789 62.300 0.149 0.000 1.018 211 V CB -0.821 31.090 31.823 0.147 0.000 0.641 211 V HN 0.547 nan 8.190 nan 0.000 0.445 212 S N -0.159 115.637 115.700 0.160 0.000 2.365 212 S HA -0.204 4.266 4.470 0.001 0.000 0.225 212 S C 1.878 176.575 174.600 0.162 0.000 1.039 212 S CA 2.021 60.309 58.200 0.146 0.000 1.033 212 S CB -0.431 62.826 63.200 0.095 0.000 0.887 212 S HN 0.495 nan 8.310 nan 0.000 0.447 213 I N 1.434 122.091 120.570 0.145 0.000 2.226 213 I HA -0.241 3.930 4.170 0.001 0.000 0.245 213 I C 2.649 178.919 176.117 0.255 0.000 1.100 213 I CA 1.134 62.536 61.300 0.171 0.000 1.374 213 I CB -0.479 37.581 38.000 0.100 0.000 1.057 213 I HN 0.281 nan 8.210 nan 0.000 0.413 214 A N 0.722 123.677 122.820 0.224 0.000 1.933 214 A HA -0.226 4.094 4.320 0.001 0.000 0.218 214 A C 2.238 180.058 177.584 0.394 0.000 1.175 214 A CA 1.560 53.768 52.037 0.285 0.000 0.628 214 A CB -0.460 18.672 19.000 0.221 0.000 0.814 214 A HN 0.347 nan 8.150 nan 0.000 0.444 215 K N -0.400 120.224 120.400 0.373 0.000 2.280 215 K HA -0.080 4.240 4.320 0.001 0.000 0.202 215 K C 1.144 177.817 176.600 0.121 0.000 1.047 215 K CA 0.986 57.375 56.287 0.169 0.000 0.942 215 K CB 0.013 32.558 32.500 0.075 0.000 0.739 215 K HN 0.191 nan 8.250 nan 0.000 0.457 216 K N -0.240 120.273 120.400 0.188 0.000 2.444 216 K HA 0.003 4.324 4.320 0.001 0.000 0.193 216 K C 0.385 176.998 176.600 0.022 0.000 1.024 216 K CA 0.723 57.077 56.287 0.112 0.000 1.077 216 K CB 0.334 32.906 32.500 0.120 0.000 0.833 216 K HN 0.226 nan 8.250 nan 0.000 0.517 217 Y N 0.241 120.586 120.300 0.075 0.000 2.682 217 Y HA 0.170 4.720 4.550 0.001 0.000 0.251 217 Y C 0.610 176.543 175.900 0.056 0.000 1.172 217 Y CA -0.420 57.716 58.100 0.059 0.000 1.186 217 Y CB 0.619 39.109 38.460 0.050 0.000 1.216 217 Y HN -0.229 nan 8.280 nan 0.000 0.540 218 T N -0.055 114.584 114.554 0.142 0.000 2.795 218 T HA 0.242 4.593 4.350 0.001 0.000 0.314 218 T C 1.101 175.826 174.700 0.041 0.000 1.069 218 T CA 1.224 63.373 62.100 0.082 0.000 1.071 218 T CB 0.114 68.979 68.868 -0.006 0.000 0.988 218 T HN 0.695 nan 8.240 nan 0.000 0.543 219 G N 1.890 110.709 108.800 0.033 0.000 2.395 219 G HA2 -0.304 3.656 3.960 0.001 0.000 0.300 219 G HA3 -0.304 3.656 3.960 0.001 0.000 0.300 219 G C 0.399 175.309 174.900 0.016 0.000 0.998 219 G CA 0.511 45.619 45.100 0.014 0.000 1.046 219 G HN 0.747 nan 8.290 nan 0.000 0.513 220 R N -1.238 119.288 120.500 0.042 0.000 2.582 220 R HA 0.437 4.778 4.340 0.001 0.000 0.453 220 R C 1.527 177.857 176.300 0.050 0.000 0.969 220 R CA 0.417 56.542 56.100 0.042 0.000 1.113 220 R CB 0.762 31.097 30.300 0.059 0.000 1.507 220 R HN 1.065 nan 8.270 nan 0.000 0.587 221 G N 0.400 109.227 108.800 0.044 0.000 2.699 221 G HA2 -0.165 3.796 3.960 0.001 0.000 0.198 221 G HA3 -0.165 3.796 3.960 0.001 0.000 0.198 221 G C -0.202 174.721 174.900 0.038 0.000 1.033 221 G CA -0.675 44.447 45.100 0.037 0.000 0.728 221 G HN 0.055 nan 8.290 nan 0.000 0.484 222 L N 1.897 123.152 121.223 0.053 0.000 2.319 222 L HA 0.712 5.053 4.340 0.001 0.000 0.267 222 L C 1.049 177.963 176.870 0.073 0.000 1.011 222 L CA -0.591 54.279 54.840 0.050 0.000 0.818 222 L CB 2.071 44.155 42.059 0.042 0.000 1.316 222 L HN 0.411 nan 8.230 nan 0.000 0.432 223 S N -0.185 115.556 115.700 0.068 0.000 2.614 223 S HA 0.181 4.652 4.470 0.001 0.000 0.265 223 S C 0.946 175.647 174.600 0.168 0.000 1.303 223 S CA -0.440 57.821 58.200 0.101 0.000 1.000 223 S CB 0.586 63.828 63.200 0.071 0.000 0.935 223 S HN 0.634 nan 8.310 nan 0.000 0.551 224 F N 0.641 120.603 119.950 0.020 0.000 2.091 224 F HA -0.166 4.361 4.527 0.001 0.000 0.299 224 F C 2.098 177.907 175.800 0.014 0.000 1.103 224 F CA 1.499 59.516 58.000 0.028 0.000 1.228 224 F CB -0.111 38.910 39.000 0.035 0.000 0.984 224 F HN 0.595 nan 8.300 nan 0.000 0.477 225 L N 0.160 121.367 121.223 -0.027 0.000 2.042 225 L HA -0.277 4.064 4.340 0.001 0.000 0.210 225 L C 1.941 178.728 176.870 -0.140 0.000 1.076 225 L CA 1.767 56.506 54.840 -0.169 0.000 0.749 225 L CB -0.622 41.381 42.059 -0.092 0.000 0.893 225 L HN 0.130 nan 8.230 nan 0.000 0.432 226 D N -0.206 120.161 120.400 -0.055 0.000 2.117 226 D HA -0.192 4.448 4.640 0.001 0.000 0.197 226 D C 2.324 178.591 176.300 -0.056 0.000 0.987 226 D CA 1.193 55.164 54.000 -0.048 0.000 0.829 226 D CB -0.172 40.621 40.800 -0.012 0.000 0.961 226 D HN 0.301 nan 8.370 nan 0.000 0.460 227 L N 0.385 121.593 121.223 -0.025 0.000 2.017 227 L HA -0.156 4.185 4.340 0.001 0.000 0.208 227 L C 2.546 179.368 176.870 -0.080 0.000 1.073 227 L CA 0.801 55.629 54.840 -0.020 0.000 0.745 227 L CB -0.393 41.720 42.059 0.089 0.000 0.894 227 L HN 0.047 nan 8.230 nan 0.000 0.432 228 I N -0.499 119.976 120.570 -0.158 0.000 2.194 228 I HA -0.356 3.815 4.170 0.001 0.000 0.246 228 I C 2.671 178.702 176.117 -0.143 0.000 1.093 228 I CA 1.465 62.654 61.300 -0.184 0.000 1.355 228 I CB -0.398 37.401 38.000 -0.336 0.000 1.046 228 I HN 0.413 nan 8.210 nan 0.000 0.413 229 Q N 0.223 119.932 119.800 -0.152 0.000 2.079 229 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 229 Q C 2.177 178.127 176.000 -0.084 0.000 0.974 229 Q CA 1.091 56.820 55.803 -0.124 0.000 0.840 229 Q CB -0.087 28.581 28.738 -0.117 0.000 0.898 229 Q HN 0.479 nan 8.270 nan 0.000 0.430 230 E N 0.291 120.444 120.200 -0.079 0.000 2.047 230 E HA -0.122 4.228 4.350 0.001 0.000 0.191 230 E C 2.136 178.694 176.600 -0.070 0.000 0.987 230 E CA 1.247 57.604 56.400 -0.071 0.000 0.799 230 E CB -0.483 29.168 29.700 -0.081 0.000 0.752 230 E HN 0.460 nan 8.360 nan 0.000 0.449 231 G N 2.337 111.089 108.800 -0.080 0.000 2.446 231 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 231 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 231 G C 1.509 176.395 174.900 -0.024 0.000 1.168 231 G CA 0.825 45.886 45.100 -0.066 0.000 0.771 231 G HN 0.185 nan 8.290 nan 0.000 0.551 232 N N 0.524 119.212 118.700 -0.019 0.000 2.149 232 N HA -0.106 4.634 4.740 0.001 0.000 0.188 232 N C 2.381 177.893 175.510 0.004 0.000 1.019 232 N CA 1.110 54.164 53.050 0.007 0.000 0.857 232 N CB -0.332 38.154 38.487 -0.002 0.000 0.997 232 N HN 0.511 nan 8.380 nan 0.000 0.426 233 Q N -0.213 119.579 119.800 -0.014 0.000 2.124 233 Q HA -0.036 4.304 4.340 0.001 0.000 0.202 233 Q C 2.143 178.146 176.000 0.005 0.000 0.977 233 Q CA 1.296 57.093 55.803 -0.011 0.000 0.850 233 Q CB -0.256 28.470 28.738 -0.020 0.000 0.901 233 Q HN 0.408 nan 8.270 nan 0.000 0.429 234 G N 1.001 109.810 108.800 0.015 0.000 2.422 234 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 234 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 234 G C 1.365 176.314 174.900 0.081 0.000 1.146 234 G CA 0.570 45.708 45.100 0.063 0.000 0.769 234 G HN 0.258 nan 8.290 nan 0.000 0.547 235 L N 0.914 122.179 121.223 0.070 0.000 2.012 235 L HA -0.037 4.303 4.340 0.001 0.000 0.210 235 L C 2.552 179.486 176.870 0.107 0.000 1.073 235 L CA 1.384 56.290 54.840 0.110 0.000 0.748 235 L CB -0.433 41.691 42.059 0.107 0.000 0.891 235 L HN 0.098 nan 8.230 nan 0.000 0.431 236 I N -0.112 120.488 120.570 0.050 0.000 2.163 236 I HA -0.298 3.872 4.170 0.001 0.000 0.243 236 I C 2.731 178.838 176.117 -0.017 0.000 1.085 236 I CA 1.606 62.918 61.300 0.020 0.000 1.347 236 I CB -1.245 36.752 38.000 -0.003 0.000 1.044 236 I HN 0.445 nan 8.210 nan 0.000 0.408 237 R N 0.959 121.417 120.500 -0.069 0.000 2.120 237 R HA -0.140 4.201 4.340 0.001 0.000 0.234 237 R C 2.299 178.371 176.300 -0.379 0.000 1.123 237 R CA 1.546 57.516 56.100 -0.216 0.000 0.975 237 R CB -0.076 30.080 30.300 -0.241 0.000 0.866 237 R HN 0.338 nan 8.270 nan 0.000 0.446 238 A N 0.036 122.708 122.820 -0.246 0.000 1.929 238 A HA -0.054 4.266 4.320 0.001 0.000 0.216 238 A C 2.176 179.919 177.584 0.266 0.000 1.176 238 A CA 1.244 53.184 52.037 -0.163 0.000 0.628 238 A CB -0.321 18.729 19.000 0.083 0.000 0.816 238 A HN 0.214 nan 8.150 nan 0.000 0.444 239 V N 0.453 120.536 119.914 0.281 0.000 2.490 239 V HA -0.237 3.883 4.120 0.001 0.000 0.250 239 V C 2.175 178.371 176.094 0.169 0.000 1.061 239 V CA 2.146 64.599 62.300 0.255 0.000 1.064 239 V CB -0.794 31.071 31.823 0.070 0.000 0.670 239 V HN 0.649 nan 8.190 nan 0.000 0.461 240 E N -0.412 119.824 120.200 0.060 0.000 2.358 240 E HA -0.072 4.278 4.350 0.001 0.000 0.195 240 E C 1.832 178.453 176.600 0.034 0.000 1.010 240 E CA 0.411 56.823 56.400 0.020 0.000 0.856 240 E CB 0.079 29.751 29.700 -0.046 0.000 0.795 240 E HN 0.493 nan 8.360 nan 0.000 0.504 241 K N 0.055 120.489 120.400 0.056 0.000 2.370 241 K HA 0.088 4.408 4.320 0.001 0.000 0.194 241 K C 0.505 177.269 176.600 0.273 0.000 1.070 241 K CA -0.225 56.133 56.287 0.119 0.000 0.998 241 K CB 0.072 32.571 32.500 -0.002 0.000 0.911 241 K HN 0.001 nan 8.250 nan 0.000 0.533 242 F N 3.349 123.426 119.950 0.212 0.000 2.628 242 F HA -0.107 4.421 4.527 0.001 0.000 0.362 242 F C 0.190 175.994 175.800 0.007 0.000 1.148 242 F CA 0.423 58.468 58.000 0.074 0.000 1.352 242 F CB 0.490 39.703 39.000 0.356 0.000 1.081 242 F HN -0.054 nan 8.300 nan 0.000 0.605 243 E N 5.989 125.677 120.200 -0.852 0.000 2.346 243 E HA 0.021 4.372 4.350 0.001 0.000 0.239 243 E C -0.036 176.067 176.600 -0.829 0.000 0.943 243 E CA -0.377 55.653 56.400 -0.617 0.000 0.751 243 E CB 0.422 29.838 29.700 -0.473 0.000 1.241 243 E HN 0.760 nan 8.360 nan 0.000 0.423 244 Y N 2.974 123.004 120.300 -0.449 0.000 2.241 244 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 244 Y C 1.413 177.228 175.900 -0.142 0.000 1.166 244 Y CA 1.228 59.213 58.100 -0.191 0.000 1.203 244 Y CB -0.154 38.338 38.460 0.054 0.000 0.977 244 Y HN 0.165 nan 8.280 nan 0.000 0.529 245 K N 0.046 119.857 120.400 -0.983 0.000 2.360 245 K HA -0.126 4.194 4.320 0.001 0.000 0.201 245 K C 1.898 178.313 176.600 -0.308 0.000 1.046 245 K CA 1.098 56.984 56.287 -0.668 0.000 0.945 245 K CB -0.130 31.971 32.500 -0.664 0.000 0.750 245 K HN 0.190 nan 8.250 nan 0.000 0.464 246 R N 0.717 121.036 120.500 -0.302 0.000 2.236 246 R HA 0.104 4.444 4.340 0.001 0.000 0.208 246 R C 0.015 176.294 176.300 -0.035 0.000 1.036 246 R CA 0.347 56.339 56.100 -0.179 0.000 1.001 246 R CB -0.107 30.061 30.300 -0.220 0.000 0.896 246 R HN 0.082 nan 8.270 nan 0.000 0.464 247 R N -0.953 119.558 120.500 0.018 0.000 3.405 247 R HA -0.225 4.116 4.340 0.001 0.000 0.258 247 R C -0.868 175.602 176.300 0.284 0.000 1.030 247 R CA 0.857 57.048 56.100 0.153 0.000 0.691 247 R CB -1.979 28.387 30.300 0.111 0.000 1.093 247 R HN 0.231 nan 8.270 nan 0.000 0.448 248 F N 1.235 121.250 119.950 0.108 0.000 2.546 248 F HA 0.316 4.844 4.527 0.001 0.000 0.320 248 F C 0.343 176.312 175.800 0.282 0.000 1.076 248 F CA -1.409 56.675 58.000 0.140 0.000 0.928 248 F CB 1.084 40.131 39.000 0.078 0.000 1.189 248 F HN -0.074 nan 8.300 nan 0.000 0.465 249 K N 3.501 123.733 120.400 -0.280 0.000 2.578 249 K HA -0.162 4.158 4.320 0.001 0.000 0.279 249 K C 0.069 176.721 176.600 0.087 0.000 0.983 249 K CA 0.215 56.428 56.287 -0.124 0.000 1.078 249 K CB 0.305 32.629 32.500 -0.295 0.000 0.852 249 K HN 0.750 nan 8.250 nan 0.000 0.490 250 F N 2.919 122.830 119.950 -0.064 0.000 2.219 250 F HA -0.098 4.429 4.527 0.001 0.000 0.294 250 F C 1.984 177.746 175.800 -0.063 0.000 1.086 250 F CA 1.246 59.073 58.000 -0.289 0.000 1.330 250 F CB -0.069 38.514 39.000 -0.696 0.000 1.047 250 F HN 0.712 nan 8.300 nan 0.000 0.495 251 S N 0.187 115.824 115.700 -0.105 0.000 2.359 251 S HA -0.254 4.217 4.470 0.001 0.000 0.223 251 S C 1.946 176.452 174.600 -0.158 0.000 1.039 251 S CA 2.190 60.308 58.200 -0.136 0.000 1.042 251 S CB -0.952 62.246 63.200 -0.004 0.000 0.915 251 S HN 0.528 nan 8.310 nan 0.000 0.439 252 T N 0.913 115.410 114.554 -0.094 0.000 2.684 252 T HA -0.166 4.184 4.350 0.001 0.000 0.267 252 T C 1.563 176.270 174.700 0.010 0.000 1.036 252 T CA 1.688 63.765 62.100 -0.038 0.000 1.148 252 T CB -0.595 68.244 68.868 -0.048 0.000 0.863 252 T HN 0.464 nan 8.240 nan 0.000 0.436 253 Y N 2.250 122.501 120.300 -0.083 0.000 2.097 253 Y HA -0.120 4.430 4.550 0.001 0.000 0.282 253 Y C 2.634 178.555 175.900 0.035 0.000 1.152 253 Y CA 1.098 59.219 58.100 0.035 0.000 1.136 253 Y CB -0.961 37.605 38.460 0.177 0.000 0.975 253 Y HN 0.187 nan 8.280 nan 0.000 0.498 254 A N -0.681 121.950 122.820 -0.316 0.000 1.917 254 A HA -0.248 4.073 4.320 0.001 0.000 0.219 254 A C 2.227 179.772 177.584 -0.065 0.000 1.182 254 A CA 2.465 54.325 52.037 -0.295 0.000 0.633 254 A CB -1.465 17.129 19.000 -0.676 0.000 0.819 254 A HN 0.556 nan 8.150 nan 0.000 0.448 255 T N -1.635 112.874 114.554 -0.076 0.000 2.685 255 T HA -0.274 4.076 4.350 0.001 0.000 0.268 255 T C 1.423 176.111 174.700 -0.020 0.000 1.034 255 T CA 1.781 63.867 62.100 -0.023 0.000 1.149 255 T CB -0.401 68.466 68.868 -0.002 0.000 0.860 255 T HN 0.751 nan 8.240 nan 0.000 0.449 256 W N 0.346 121.509 121.300 -0.228 0.000 2.335 256 W HA -0.119 4.541 4.660 0.001 0.000 0.311 256 W C 1.795 178.103 176.519 -0.352 0.000 1.213 256 W CA 0.886 58.030 57.345 -0.335 0.000 1.274 256 W CB -0.619 28.523 29.460 -0.529 0.000 1.148 256 W HN 0.312 nan 8.180 nan 0.000 0.498 257 W N 0.062 121.331 121.300 -0.052 0.000 2.358 257 W HA -0.139 4.521 4.660 0.001 0.000 0.303 257 W C 2.328 178.712 176.519 -0.225 0.000 1.208 257 W CA 1.359 58.618 57.345 -0.143 0.000 1.274 257 W CB -0.864 28.574 29.460 -0.037 0.000 1.138 257 W HN -0.201 nan 8.180 nan 0.000 0.515 258 I N 0.196 120.792 120.570 0.043 0.000 2.208 258 I HA -0.322 3.849 4.170 0.001 0.000 0.245 258 I C 2.430 178.436 176.117 -0.186 0.000 1.097 258 I CA 1.476 62.751 61.300 -0.042 0.000 1.363 258 I CB -0.548 37.437 38.000 -0.026 0.000 1.051 258 I HN -0.029 nan 8.210 nan 0.000 0.413 259 R N 0.440 120.777 120.500 -0.271 0.000 2.075 259 R HA -0.204 4.136 4.340 0.001 0.000 0.232 259 R C 2.331 178.339 176.300 -0.487 0.000 1.126 259 R CA 1.538 57.393 56.100 -0.408 0.000 0.963 259 R CB -0.406 29.716 30.300 -0.296 0.000 0.858 259 R HN 0.408 nan 8.270 nan 0.000 0.435 260 Q N 1.191 120.618 119.800 -0.621 0.000 2.135 260 Q HA -0.121 4.220 4.340 0.001 0.000 0.204 260 Q C 1.826 177.628 176.000 -0.330 0.000 0.981 260 Q CA 2.117 57.544 55.803 -0.627 0.000 0.856 260 Q CB -0.394 27.722 28.738 -1.037 0.000 0.902 260 Q HN 0.258 nan 8.270 nan 0.000 0.425 261 A N 0.759 123.443 122.820 -0.227 0.000 1.873 261 A HA -0.059 4.261 4.320 0.001 0.000 0.215 261 A C 2.259 179.740 177.584 -0.173 0.000 1.186 261 A CA 1.502 53.461 52.037 -0.130 0.000 0.616 261 A CB -0.696 18.264 19.000 -0.067 0.000 0.823 261 A HN 0.460 nan 8.150 nan 0.000 0.442 262 I N -0.372 120.035 120.570 -0.270 0.000 2.252 262 I HA -0.238 3.932 4.170 0.001 0.000 0.245 262 I C 2.410 178.360 176.117 -0.277 0.000 1.102 262 I CA 1.627 62.734 61.300 -0.321 0.000 1.385 262 I CB -0.398 37.253 38.000 -0.581 0.000 1.064 262 I HN 0.432 nan 8.210 nan 0.000 0.414 263 N N 1.103 119.615 118.700 -0.312 0.000 2.149 263 N HA -0.241 4.500 4.740 0.001 0.000 0.188 263 N C 1.992 177.457 175.510 -0.076 0.000 1.019 263 N CA 1.384 54.361 53.050 -0.122 0.000 0.857 263 N CB -0.128 38.289 38.487 -0.117 0.000 0.997 263 N HN 0.128 nan 8.380 nan 0.000 0.426 264 R N -0.403 120.034 120.500 -0.105 0.000 2.092 264 R HA 0.013 4.354 4.340 0.001 0.000 0.231 264 R C 1.869 178.145 176.300 -0.040 0.000 1.119 264 R CA 1.200 57.262 56.100 -0.062 0.000 0.970 264 R CB -0.253 30.011 30.300 -0.061 0.000 0.864 264 R HN 0.302 nan 8.270 nan 0.000 0.440 265 A N 1.599 124.388 122.820 -0.052 0.000 1.897 265 A HA -0.102 4.219 4.320 0.001 0.000 0.215 265 A C 2.098 179.675 177.584 -0.012 0.000 1.181 265 A CA 1.377 53.395 52.037 -0.033 0.000 0.620 265 A CB -0.503 18.471 19.000 -0.045 0.000 0.821 265 A HN 0.542 nan 8.150 nan 0.000 0.443 266 I N -3.644 116.925 120.570 -0.001 0.000 2.928 266 I HA 0.176 4.347 4.170 0.001 0.000 0.266 266 I C 1.979 178.111 176.117 0.024 0.000 1.234 266 I CA 1.049 62.366 61.300 0.028 0.000 1.483 266 I CB -0.138 37.906 38.000 0.073 0.000 1.097 266 I HN 0.144 nan 8.210 nan 0.000 0.455 267 A N 0.426 123.255 122.820 0.013 0.000 2.218 267 A HA -0.034 4.287 4.320 0.001 0.000 0.209 267 A C 1.900 179.488 177.584 0.006 0.000 1.168 267 A CA 0.631 52.675 52.037 0.012 0.000 0.804 267 A CB -0.446 18.558 19.000 0.006 0.000 0.834 267 A HN 0.420 nan 8.150 nan 0.000 0.482 268 D N 0.005 120.407 120.400 0.003 0.000 2.183 268 D HA -0.039 4.602 4.640 0.001 0.000 0.205 268 D C 0.459 176.761 176.300 0.004 0.000 0.962 268 D CA 0.699 54.700 54.000 0.002 0.000 0.849 268 D CB 0.086 40.885 40.800 -0.002 0.000 0.978 268 D HN 0.519 nan 8.370 nan 0.000 0.488 269 Q N 0.561 120.365 119.800 0.006 0.000 2.553 269 Q HA 0.502 4.842 4.340 0.001 0.000 0.221 269 Q C -0.709 175.296 176.000 0.008 0.000 1.219 269 Q CA -0.304 55.503 55.803 0.007 0.000 0.955 269 Q CB 1.298 30.041 28.738 0.009 0.000 1.399 269 Q HN 0.050 nan 8.270 nan 0.000 0.551 270 A N 2.641 125.465 122.820 0.007 0.000 2.594 270 A HA 0.776 5.096 4.320 0.001 0.000 0.295 270 A C -1.083 176.504 177.584 0.005 0.000 1.071 270 A CA -0.855 51.186 52.037 0.007 0.000 0.685 270 A CB 1.654 20.658 19.000 0.008 0.000 1.285 270 A HN 0.594 nan 8.150 nan 0.000 0.405 271 R N 0.089 120.592 120.500 0.005 0.000 2.744 271 R HA 0.662 5.002 4.340 0.001 0.000 0.279 271 R C -0.848 175.454 176.300 0.003 0.000 0.977 271 R CA -0.517 55.585 56.100 0.004 0.000 0.906 271 R CB 2.170 32.472 30.300 0.003 0.000 1.197 271 R HN 0.824 nan 8.270 nan 0.000 0.463 272 T N 0.529 115.085 114.554 0.003 0.000 2.727 272 T HA 0.512 4.862 4.350 0.001 0.000 0.298 272 T C 0.541 175.242 174.700 0.003 0.000 0.942 272 T CA -0.675 61.427 62.100 0.003 0.000 0.997 272 T CB -0.038 68.832 68.868 0.003 0.000 0.917 272 T HN 0.584 nan 8.240 nan 0.000 0.487 273 I N 0.179 120.750 120.570 0.002 0.000 3.540 273 I HA 0.705 4.875 4.170 0.001 0.000 0.288 273 I C -0.270 175.847 176.117 0.002 0.000 1.169 273 I CA -1.986 59.316 61.300 0.002 0.000 1.038 273 I CB 1.838 39.838 38.000 0.001 0.000 1.338 273 I HN 0.346 nan 8.210 nan 0.000 0.507 274 R N 1.771 122.272 120.500 0.002 0.000 2.312 274 R HA 0.627 4.968 4.340 0.001 0.000 0.311 274 R C -1.189 175.112 176.300 0.001 0.000 1.004 274 R CA -0.762 55.340 56.100 0.003 0.000 0.902 274 R CB 1.356 31.660 30.300 0.007 0.000 1.073 274 R HN 0.482 nan 8.270 nan 0.000 0.457 275 I N 4.873 125.441 120.570 -0.003 0.000 2.608 275 I HA 0.347 4.518 4.170 0.001 0.000 0.295 275 I C -1.956 174.155 176.117 -0.010 0.000 1.049 275 I CA -2.773 58.518 61.300 -0.014 0.000 1.063 275 I CB 1.800 39.782 38.000 -0.030 0.000 1.248 275 I HN 0.476 nan 8.210 nan 0.000 0.424 276 P HA 0.155 nan 4.420 nan 0.000 0.271 276 P C 1.094 178.395 177.300 0.001 0.000 1.216 276 P CA -0.206 62.919 63.100 0.041 0.000 0.776 276 P CB 1.519 33.309 31.700 0.150 0.000 0.881 277 V N 2.742 122.690 119.914 0.055 0.000 2.250 277 V HA -0.320 3.800 4.120 0.001 0.000 0.253 277 V C 2.637 178.757 176.094 0.043 0.000 1.065 277 V CA 2.574 64.902 62.300 0.046 0.000 1.039 277 V CB -1.644 30.219 31.823 0.066 0.000 0.647 277 V HN 0.808 nan 8.190 nan 0.000 0.446 278 H N -1.169 117.917 119.070 0.027 0.000 2.457 278 H HA -0.224 4.332 4.556 0.001 0.000 0.297 278 H C 2.086 177.446 175.328 0.053 0.000 1.092 278 H CA 2.231 58.302 56.048 0.038 0.000 1.309 278 H CB -0.337 29.445 29.762 0.034 0.000 1.382 278 H HN 0.452 nan 8.280 nan 0.000 0.535 279 M N 1.188 120.417 119.600 -0.618 0.000 2.160 279 M HA -0.003 4.477 4.480 0.001 0.000 0.264 279 M C 2.317 178.535 176.300 -0.137 0.000 1.073 279 M CA 0.933 55.989 55.300 -0.408 0.000 1.142 279 M CB -0.557 31.805 32.600 -0.397 0.000 1.358 279 M HN 0.090 nan 8.290 nan 0.000 0.422 280 V N 0.655 120.509 119.914 -0.100 0.000 2.392 280 V HA -0.244 3.876 4.120 0.001 0.000 0.249 280 V C 2.409 178.494 176.094 -0.015 0.000 1.059 280 V CA 1.739 64.015 62.300 -0.039 0.000 1.051 280 V CB -1.028 30.782 31.823 -0.022 0.000 0.658 280 V HN 0.418 nan 8.190 nan 0.000 0.455 281 E N 0.775 120.974 120.200 -0.002 0.000 2.047 281 E HA -0.161 4.189 4.350 0.001 0.000 0.191 281 E C 2.530 179.146 176.600 0.028 0.000 0.987 281 E CA 2.034 58.448 56.400 0.024 0.000 0.799 281 E CB -0.794 28.939 29.700 0.055 0.000 0.752 281 E HN 0.821 nan 8.360 nan 0.000 0.449 282 T N -0.982 113.603 114.554 0.053 0.000 2.951 282 T HA 0.018 4.368 4.350 0.001 0.000 0.268 282 T C 2.196 176.911 174.700 0.026 0.000 1.073 282 T CA 0.551 62.700 62.100 0.083 0.000 1.134 282 T CB -0.307 68.715 68.868 0.257 0.000 0.884 282 T HN 0.023 nan 8.240 nan 0.000 0.479 283 I N 2.198 122.781 120.570 0.021 0.000 2.142 283 I HA -0.167 4.003 4.170 0.001 0.000 0.240 283 I C 2.597 178.703 176.117 -0.018 0.000 1.078 283 I CA 1.522 62.825 61.300 0.005 0.000 1.343 283 I CB -0.526 37.476 38.000 0.002 0.000 1.046 283 I HN 0.347 nan 8.210 nan 0.000 0.405 284 N N 0.405 119.096 118.700 -0.014 0.000 2.272 284 N HA -0.240 4.500 4.740 0.001 0.000 0.185 284 N C 1.841 177.330 175.510 -0.035 0.000 1.014 284 N CA 0.913 53.952 53.050 -0.019 0.000 0.870 284 N CB -0.036 38.445 38.487 -0.010 0.000 0.975 284 N HN 0.335 nan 8.380 nan 0.000 0.433 285 K N 0.559 120.929 120.400 -0.049 0.000 2.186 285 K HA -0.020 4.301 4.320 0.001 0.000 0.202 285 K C 1.710 178.228 176.600 -0.136 0.000 1.052 285 K CA 0.326 56.563 56.287 -0.083 0.000 0.965 285 K CB 0.193 32.642 32.500 -0.084 0.000 0.746 285 K HN -0.021 nan 8.250 nan 0.000 0.457 286 L N 1.169 122.299 121.223 -0.156 0.000 2.027 286 L HA -0.093 4.248 4.340 0.001 0.000 0.206 286 L C 2.206 179.015 176.870 -0.103 0.000 1.074 286 L CA 1.566 56.295 54.840 -0.185 0.000 0.745 286 L CB -0.911 41.055 42.059 -0.156 0.000 0.898 286 L HN 0.090 nan 8.230 nan 0.000 0.433 287 S N -0.657 115.005 115.700 -0.064 0.000 2.359 287 S HA -0.233 4.238 4.470 0.001 0.000 0.224 287 S C 2.077 176.651 174.600 -0.043 0.000 1.035 287 S CA 1.447 59.623 58.200 -0.040 0.000 1.018 287 S CB -0.230 62.955 63.200 -0.024 0.000 0.876 287 S HN 0.355 nan 8.310 nan 0.000 0.448 288 R N 0.525 120.996 120.500 -0.048 0.000 2.081 288 R HA -0.035 4.306 4.340 0.001 0.000 0.235 288 R C 2.589 178.857 176.300 -0.053 0.000 1.131 288 R CA 1.723 57.798 56.100 -0.043 0.000 0.960 288 R CB -0.779 29.496 30.300 -0.041 0.000 0.856 288 R HN 0.345 nan 8.270 nan 0.000 0.436 289 T N 0.641 115.150 114.554 -0.076 0.000 2.684 289 T HA -0.172 4.179 4.350 0.001 0.000 0.267 289 T C 1.941 176.598 174.700 -0.071 0.000 1.036 289 T CA 1.488 63.536 62.100 -0.085 0.000 1.148 289 T CB -0.330 68.459 68.868 -0.131 0.000 0.863 289 T HN 0.385 nan 8.240 nan 0.000 0.436 290 A N 1.502 124.281 122.820 -0.069 0.000 1.902 290 A HA -0.080 4.240 4.320 0.001 0.000 0.217 290 A C 2.388 179.945 177.584 -0.045 0.000 1.181 290 A CA 1.392 53.394 52.037 -0.058 0.000 0.623 290 A CB -0.499 18.469 19.000 -0.053 0.000 0.818 290 A HN 0.370 nan 8.150 nan 0.000 0.443 291 R N -1.111 119.368 120.500 -0.036 0.000 2.115 291 R HA -0.106 4.235 4.340 0.001 0.000 0.230 291 R C 2.522 178.807 176.300 -0.025 0.000 1.111 291 R CA 1.280 57.365 56.100 -0.025 0.000 0.976 291 R CB -0.187 30.102 30.300 -0.018 0.000 0.870 291 R HN 0.640 nan 8.270 nan 0.000 0.445 292 Q N 0.819 120.600 119.800 -0.031 0.000 2.083 292 Q HA -0.109 4.231 4.340 0.001 0.000 0.198 292 Q C 2.085 178.068 176.000 -0.029 0.000 0.969 292 Q CA 1.222 57.007 55.803 -0.029 0.000 0.838 292 Q CB 0.048 28.767 28.738 -0.033 0.000 0.900 292 Q HN 0.377 nan 8.270 nan 0.000 0.436 293 L N 0.702 121.904 121.223 -0.036 0.000 2.131 293 L HA -0.210 4.131 4.340 0.001 0.000 0.210 293 L C 2.741 179.593 176.870 -0.029 0.000 1.092 293 L CA 1.349 56.168 54.840 -0.035 0.000 0.759 293 L CB -0.368 41.665 42.059 -0.044 0.000 0.903 293 L HN 0.371 nan 8.230 nan 0.000 0.435 294 Q N -0.378 119.405 119.800 -0.028 0.000 2.046 294 Q HA -0.228 4.112 4.340 0.001 0.000 0.200 294 Q C 2.139 178.129 176.000 -0.015 0.000 0.975 294 Q CA 1.233 57.023 55.803 -0.022 0.000 0.836 294 Q CB 0.065 28.793 28.738 -0.018 0.000 0.896 294 Q HN 0.439 nan 8.270 nan 0.000 0.428 295 Q N 0.218 120.009 119.800 -0.016 0.000 2.368 295 Q HA -0.180 4.161 4.340 0.001 0.000 0.210 295 Q C 1.299 177.291 176.000 -0.013 0.000 0.982 295 Q CA 1.369 57.164 55.803 -0.014 0.000 0.884 295 Q CB 0.134 28.863 28.738 -0.014 0.000 0.933 295 Q HN 0.573 nan 8.270 nan 0.000 0.460 296 E N -0.769 119.423 120.200 -0.014 0.000 2.201 296 E HA -0.008 4.342 4.350 0.001 0.000 0.193 296 E C 1.251 177.845 176.600 -0.010 0.000 0.957 296 E CA 0.035 56.427 56.400 -0.012 0.000 0.858 296 E CB 0.362 30.053 29.700 -0.014 0.000 0.816 296 E HN 0.070 nan 8.360 nan 0.000 0.475 297 L N -0.614 120.602 121.223 -0.012 0.000 2.529 297 L HA 0.251 4.592 4.340 0.001 0.000 0.223 297 L C 1.360 178.228 176.870 -0.003 0.000 1.113 297 L CA 0.989 55.824 54.840 -0.009 0.000 0.861 297 L CB -0.153 41.897 42.059 -0.015 0.000 1.012 297 L HN 0.231 nan 8.230 nan 0.000 0.461 298 G N 0.963 109.762 108.800 -0.002 0.000 2.179 298 G HA2 -0.320 3.640 3.960 0.001 0.000 0.257 298 G HA3 -0.320 3.640 3.960 0.001 0.000 0.257 298 G C 0.405 175.312 174.900 0.011 0.000 1.010 298 G CA 0.746 45.849 45.100 0.005 0.000 0.736 298 G HN 0.569 nan 8.290 nan 0.000 0.513 299 R N -1.896 118.605 120.500 0.002 0.000 2.728 299 R HA 0.548 4.888 4.340 0.001 0.000 0.274 299 R C -0.956 175.335 176.300 -0.014 0.000 1.032 299 R CA -1.106 54.995 56.100 0.002 0.000 0.866 299 R CB 0.802 31.103 30.300 0.001 0.000 1.263 299 R HN 0.133 nan 8.270 nan 0.000 0.475 300 E N 2.574 122.762 120.200 -0.021 0.000 2.344 300 E HA 0.182 4.532 4.350 0.001 0.000 0.270 300 E C -1.928 174.626 176.600 -0.077 0.000 1.021 300 E CA -1.687 54.685 56.400 -0.046 0.000 0.887 300 E CB 0.886 30.556 29.700 -0.051 0.000 0.997 300 E HN 0.335 nan 8.360 nan 0.000 0.429 301 P HA -0.045 nan 4.420 nan 0.000 0.272 301 P C -0.420 176.772 177.300 -0.180 0.000 1.230 301 P CA -0.251 62.787 63.100 -0.104 0.000 0.788 301 P CB 0.824 32.473 31.700 -0.085 0.000 0.949 302 S N 0.556 116.160 115.700 -0.160 0.000 2.669 302 S HA 0.221 4.691 4.470 0.001 0.000 0.270 302 S C 1.069 175.540 174.600 -0.215 0.000 1.225 302 S CA -0.358 57.703 58.200 -0.232 0.000 0.991 302 S CB -0.005 63.130 63.200 -0.109 0.000 0.987 302 S HN 0.405 nan 8.310 nan 0.000 0.552 303 Y N -0.104 120.186 120.300 -0.016 0.000 2.333 303 Y HA -0.062 4.488 4.550 0.001 0.000 0.290 303 Y C 2.706 178.608 175.900 0.004 0.000 1.144 303 Y CA 1.436 59.531 58.100 -0.009 0.000 1.228 303 Y CB -0.134 38.324 38.460 -0.004 0.000 0.985 303 Y HN 0.818 nan 8.280 nan 0.000 0.542 304 E N 0.653 120.928 120.200 0.126 0.000 2.152 304 E HA -0.182 4.169 4.350 0.001 0.000 0.192 304 E C 1.549 178.177 176.600 0.046 0.000 0.983 304 E CA 0.930 57.381 56.400 0.085 0.000 0.818 304 E CB 0.082 29.819 29.700 0.062 0.000 0.758 304 E HN 0.582 nan 8.360 nan 0.000 0.467 305 E N 0.120 120.327 120.200 0.013 0.000 2.158 305 E HA -0.080 4.271 4.350 0.001 0.000 0.191 305 E C 2.079 178.669 176.600 -0.016 0.000 0.982 305 E CA 0.514 56.910 56.400 -0.007 0.000 0.823 305 E CB 0.133 29.815 29.700 -0.029 0.000 0.766 305 E HN 0.361 nan 8.360 nan 0.000 0.468 306 I N 1.088 121.650 120.570 -0.014 0.000 2.439 306 I HA -0.174 3.997 4.170 0.001 0.000 0.251 306 I C 2.425 178.514 176.117 -0.047 0.000 1.139 306 I CA 0.575 61.852 61.300 -0.039 0.000 1.438 306 I CB -0.128 37.860 38.000 -0.020 0.000 1.085 306 I HN 0.055 nan 8.210 nan 0.000 0.427 307 A N 0.039 122.874 122.820 0.026 0.000 2.014 307 A HA -0.147 4.173 4.320 0.001 0.000 0.218 307 A C 2.234 179.850 177.584 0.053 0.000 1.163 307 A CA 1.149 53.230 52.037 0.073 0.000 0.652 307 A CB -0.275 18.811 19.000 0.143 0.000 0.808 307 A HN 0.271 nan 8.150 nan 0.000 0.449 308 E N 0.080 120.296 120.200 0.026 0.000 2.047 308 E HA -0.100 4.250 4.350 0.001 0.000 0.191 308 E C 2.337 178.936 176.600 -0.002 0.000 0.987 308 E CA 1.247 57.659 56.400 0.021 0.000 0.799 308 E CB -0.444 29.264 29.700 0.012 0.000 0.752 308 E HN 0.521 nan 8.360 nan 0.000 0.449 309 A N 0.537 123.337 122.820 -0.033 0.000 2.015 309 A HA -0.132 4.189 4.320 0.001 0.000 0.219 309 A C 2.093 179.625 177.584 -0.086 0.000 1.163 309 A CA 1.223 53.227 52.037 -0.054 0.000 0.646 309 A CB -0.194 18.764 19.000 -0.070 0.000 0.806 309 A HN 0.136 nan 8.150 nan 0.000 0.448 310 M N -0.485 119.037 119.600 -0.130 0.000 2.398 310 M HA 0.118 4.598 4.480 0.001 0.000 0.261 310 M C 1.620 177.923 176.300 0.004 0.000 1.125 310 M CA 0.745 55.902 55.300 -0.239 0.000 1.183 310 M CB -1.809 30.384 32.600 -0.677 0.000 1.322 310 M HN 0.343 nan 8.290 nan 0.000 0.467 311 G N 2.958 111.834 108.800 0.127 0.000 2.905 311 G HA2 0.058 4.018 3.960 0.001 0.000 0.233 311 G HA3 0.058 4.018 3.960 0.001 0.000 0.233 311 G C -2.148 172.837 174.900 0.142 0.000 1.243 311 G CA -0.551 44.675 45.100 0.210 0.000 0.856 311 G HN 0.198 nan 8.290 nan 0.000 0.594 312 P HA 0.306 nan 4.420 nan 0.000 0.274 312 P C 0.907 178.305 177.300 0.163 0.000 1.256 312 P CA 0.824 63.997 63.100 0.123 0.000 0.795 312 P CB 0.986 32.729 31.700 0.072 0.000 1.038 313 G N -0.983 107.867 108.800 0.084 0.000 2.299 313 G HA2 -0.198 3.763 3.960 0.001 0.000 0.237 313 G HA3 -0.198 3.763 3.960 0.001 0.000 0.237 313 G C -0.661 174.163 174.900 -0.127 0.000 1.027 313 G CA -0.273 44.808 45.100 -0.032 0.000 0.619 313 G HN 0.466 nan 8.290 nan 0.000 0.513 314 W N 2.629 123.934 121.300 0.008 0.000 2.587 314 W HA 0.638 5.298 4.660 0.000 0.000 0.324 314 W C -0.213 176.312 176.519 0.010 0.000 1.040 314 W CA -0.029 57.322 57.345 0.009 0.000 1.222 314 W CB 1.495 30.963 29.460 0.013 0.000 1.381 314 W HN 0.327 nan 8.180 nan 0.000 0.483 315 D N 0.587 121.136 120.400 0.248 0.000 2.566 315 D HA 0.506 5.147 4.640 0.001 0.000 0.254 315 D C 0.906 177.303 176.300 0.162 0.000 1.090 315 D CA -0.552 53.543 54.000 0.158 0.000 1.034 315 D CB 0.914 41.762 40.800 0.080 0.000 1.434 315 D HN 0.389 nan 8.370 nan 0.000 0.509 316 A N 0.813 123.707 122.820 0.123 0.000 1.896 316 A HA -0.305 4.015 4.320 0.001 0.000 0.220 316 A C 1.972 179.596 177.584 0.067 0.000 1.206 316 A CA 2.648 54.762 52.037 0.128 0.000 0.647 316 A CB -0.917 18.151 19.000 0.114 0.000 0.828 316 A HN 0.700 nan 8.150 nan 0.000 0.455 317 K N -0.636 119.779 120.400 0.026 0.000 2.032 317 K HA -0.226 4.095 4.320 0.001 0.000 0.209 317 K C 2.379 178.965 176.600 -0.024 0.000 1.048 317 K CA 1.833 58.102 56.287 -0.030 0.000 0.927 317 K CB -0.252 32.231 32.500 -0.028 0.000 0.712 317 K HN 0.491 nan 8.250 nan 0.000 0.441 318 R N 0.747 121.269 120.500 0.035 0.000 2.081 318 R HA -0.123 4.218 4.340 0.001 0.000 0.235 318 R C 2.403 178.836 176.300 0.220 0.000 1.131 318 R CA 1.649 57.781 56.100 0.054 0.000 0.960 318 R CB -0.324 29.954 30.300 -0.037 0.000 0.856 318 R HN 0.265 nan 8.270 nan 0.000 0.436 319 V N -0.598 119.511 119.914 0.326 0.000 2.295 319 V HA -0.210 3.910 4.120 0.001 0.000 0.246 319 V C 2.060 178.195 176.094 0.069 0.000 1.049 319 V CA 2.327 64.806 62.300 0.299 0.000 1.024 319 V CB -0.776 31.168 31.823 0.201 0.000 0.648 319 V HN 0.501 nan 8.190 nan 0.000 0.447 320 E N -0.218 119.874 120.200 -0.180 0.000 2.085 320 E HA -0.262 4.089 4.350 0.001 0.000 0.194 320 E C 2.246 178.694 176.600 -0.253 0.000 0.994 320 E CA 1.703 57.782 56.400 -0.535 0.000 0.801 320 E CB -0.164 28.924 29.700 -1.020 0.000 0.743 320 E HN 0.703 nan 8.360 nan 0.000 0.453 321 E N 0.055 120.171 120.200 -0.141 0.000 2.028 321 E HA -0.133 4.218 4.350 0.001 0.000 0.191 321 E C 2.271 178.856 176.600 -0.026 0.000 0.988 321 E CA 1.814 58.165 56.400 -0.081 0.000 0.799 321 E CB -0.633 29.030 29.700 -0.061 0.000 0.755 321 E HN 0.350 nan 8.360 nan 0.000 0.447 322 T N 1.939 116.518 114.554 0.042 0.000 2.759 322 T HA -0.144 4.207 4.350 0.001 0.000 0.269 322 T C 1.671 176.404 174.700 0.054 0.000 1.042 322 T CA 0.600 62.752 62.100 0.087 0.000 1.140 322 T CB -0.167 68.852 68.868 0.250 0.000 0.864 322 T HN -0.018 nan 8.240 nan 0.000 0.455 323 L N 0.996 122.240 121.223 0.036 0.000 2.633 323 L HA 0.126 4.467 4.340 0.001 0.000 0.235 323 L C 1.950 178.818 176.870 -0.004 0.000 1.163 323 L CA 1.188 56.040 54.840 0.020 0.000 0.859 323 L CB -0.816 41.267 42.059 0.041 0.000 0.973 323 L HN 0.206 nan 8.230 nan 0.000 0.451 324 K N -0.385 120.004 120.400 -0.019 0.000 2.366 324 K HA 0.063 4.384 4.320 0.001 0.000 0.198 324 K C 1.438 178.035 176.600 -0.004 0.000 1.044 324 K CA 0.730 57.004 56.287 -0.021 0.000 0.973 324 K CB 0.144 32.624 32.500 -0.033 0.000 0.767 324 K HN 0.455 nan 8.250 nan 0.000 0.475 325 I N -3.269 117.302 120.570 0.001 0.000 3.927 325 I HA 0.318 4.489 4.170 0.001 0.000 0.332 325 I C 0.211 176.331 176.117 0.005 0.000 1.485 325 I CA -0.648 60.653 61.300 0.002 0.000 1.131 325 I CB 0.461 38.460 38.000 -0.002 0.000 1.092 325 I HN -0.230 nan 8.210 nan 0.000 0.410 326 A N 1.295 124.120 122.820 0.009 0.000 2.286 326 A HA 0.272 4.593 4.320 0.001 0.000 0.286 326 A C 1.118 178.709 177.584 0.012 0.000 1.097 326 A CA -0.393 51.650 52.037 0.009 0.000 0.821 326 A CB 1.087 20.094 19.000 0.011 0.000 1.076 326 A HN 0.490 nan 8.150 nan 0.000 0.490 327 Q N -0.147 119.659 119.800 0.010 0.000 2.291 327 Q HA -0.076 4.265 4.340 0.001 0.000 0.205 327 Q C -0.300 175.710 176.000 0.017 0.000 0.970 327 Q CA 1.314 57.124 55.803 0.012 0.000 0.876 327 Q CB 0.079 28.822 28.738 0.009 0.000 0.935 327 Q HN 0.786 nan 8.270 nan 0.000 0.455 328 E N 0.558 120.768 120.200 0.017 0.000 2.916 328 E HA 0.140 4.491 4.350 0.001 0.000 0.217 328 E C -2.207 174.406 176.600 0.022 0.000 1.100 328 E CA -1.720 54.693 56.400 0.021 0.000 0.891 328 E CB 1.484 31.193 29.700 0.014 0.000 1.311 328 E HN 0.259 nan 8.360 nan 0.000 0.421 329 P HA -0.172 nan 4.420 nan 0.000 0.215 329 P C 0.371 177.661 177.300 -0.018 0.000 1.157 329 P CA 0.960 64.061 63.100 0.002 0.000 0.874 329 P CB 0.316 32.022 31.700 0.010 0.000 0.790 330 V N -1.495 118.378 119.914 -0.069 0.000 2.769 330 V HA 0.424 4.545 4.120 0.001 0.000 0.312 330 V C -0.016 176.035 176.094 -0.072 0.000 1.061 330 V CA -0.596 61.641 62.300 -0.104 0.000 0.931 330 V CB 2.023 33.495 31.823 -0.586 0.000 1.010 330 V HN -0.183 nan 8.190 nan 0.000 0.433 331 S N 3.851 119.455 115.700 -0.159 0.000 2.566 331 S HA 0.723 5.193 4.470 0.001 0.000 0.324 331 S C -0.433 173.998 174.600 -0.281 0.000 1.081 331 S CA -0.236 57.806 58.200 -0.264 0.000 1.105 331 S CB -0.104 62.848 63.200 -0.412 0.000 0.981 331 S HN 0.673 nan 8.310 nan 0.000 0.464 332 L N 0.000 121.147 121.223 -0.127 0.000 2.949 332 L HA 0.000 4.341 4.340 0.001 0.000 0.249 332 L CA 0.000 54.803 54.840 -0.063 0.000 0.813 332 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502