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 2orr_1_A DATA FIRST_RESID 114 DATA SEQUENCE MNPKSLTRGP RDKPTPLEEL LPHAIEFINQ YYGSFKEAKI EEHLARLEAV DATA SEQUENCE TKEIETTGTY QLTLDELIFA TKMAWRNAPR CIGRIQWSNL QVFDARNCST DATA SEQUENCE AQEMFQHICR HILYATNNGN IRSAITVFPQ RSDGKHDFRL WNSQLIRYAG DATA SEQUENCE YXXXXXTIRG DAATLEFTQL CIDLGWKPRY GRFDVLPLVL QADGQDPEVF DATA SEQUENCE EIPPDLVLEV TMEXXXXXXX XXXXLKWYAL PAVANMLLEV GGLEFPACPF DATA SEQUENCE NGWYMXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE VAVLHSFQKQ NVTIMDHHTA SESFMKHMQN EYXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVLSPFY YYQIEPWKTH IWQN 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 114 M HA 0.000 nan 4.480 nan 0.000 0.227 114 M C 0.000 176.304 176.300 0.006 0.000 1.140 114 M CA 0.000 55.304 55.300 0.007 0.000 0.988 114 M CB 0.000 32.605 32.600 0.008 0.000 1.302 115 N N -0.169 118.534 118.700 0.006 0.000 2.672 115 N HA 0.481 5.222 4.740 0.001 0.000 0.295 115 N C -2.902 172.611 175.510 0.004 0.000 1.924 115 N CA -1.138 51.915 53.050 0.005 0.000 0.851 115 N CB 0.334 38.824 38.487 0.003 0.000 1.281 115 N HN 0.237 nan 8.380 nan 0.000 0.494 116 P HA 0.147 nan 4.420 nan 0.000 0.271 116 P C -0.496 176.808 177.300 0.008 0.000 1.233 116 P CA -0.103 63.002 63.100 0.008 0.000 0.789 116 P CB 0.688 32.398 31.700 0.017 0.000 0.951 117 K N -0.168 120.233 120.400 0.002 0.000 2.095 117 K HA 0.477 4.797 4.320 0.001 0.000 0.252 117 K C 0.148 176.774 176.600 0.043 0.000 0.977 117 K CA -0.560 55.731 56.287 0.007 0.000 0.900 117 K CB 0.722 33.203 32.500 -0.031 0.000 1.060 117 K HN 0.270 nan 8.250 nan 0.000 0.449 118 S N 0.982 116.722 115.700 0.067 0.000 2.549 118 S HA 0.132 4.602 4.470 0.001 0.000 0.279 118 S C 0.654 175.384 174.600 0.217 0.000 1.321 118 S CA -0.453 57.813 58.200 0.111 0.000 1.054 118 S CB 0.028 63.277 63.200 0.082 0.000 0.899 118 S HN 0.525 nan 8.310 nan 0.000 0.497 119 L N 3.938 125.320 121.223 0.264 0.000 2.592 119 L HA 0.162 4.503 4.340 0.001 0.000 0.227 119 L C 0.617 177.837 176.870 0.584 0.000 1.127 119 L CA 0.139 55.238 54.840 0.432 0.000 0.884 119 L CB -0.091 42.229 42.059 0.434 0.000 1.065 119 L HN 0.539 nan 8.230 nan 0.000 0.457 120 T N -0.015 114.777 114.554 0.396 0.000 2.859 120 T HA 0.470 4.820 4.350 0.001 0.000 0.281 120 T C -0.391 174.381 174.700 0.120 0.000 1.005 120 T CA -0.452 61.826 62.100 0.297 0.000 1.025 120 T CB 2.177 71.136 68.868 0.152 0.000 0.977 120 T HN -0.048 nan 8.240 nan 0.000 0.458 121 R N 1.574 122.081 120.500 0.012 0.000 2.435 121 R HA 0.609 4.950 4.340 0.001 0.000 0.308 121 R C 0.254 176.492 176.300 -0.104 0.000 0.975 121 R CA -0.374 55.599 56.100 -0.211 0.000 0.867 121 R CB 0.504 30.485 30.300 -0.533 0.000 1.171 121 R HN 0.809 nan 8.270 nan 0.000 0.470 122 G N 3.336 112.079 108.800 -0.095 0.000 2.535 122 G HA2 0.429 4.390 3.960 0.001 0.000 0.282 122 G HA3 0.429 4.390 3.960 0.001 0.000 0.282 122 G C -2.055 172.801 174.900 -0.073 0.000 1.350 122 G CA -1.071 43.986 45.100 -0.073 0.000 1.039 122 G HN 0.602 nan 8.290 nan 0.000 0.509 123 P HA 0.329 nan 4.420 nan 0.000 0.274 123 P C -0.659 176.611 177.300 -0.049 0.000 1.256 123 P CA -0.229 62.838 63.100 -0.056 0.000 0.795 123 P CB 1.158 32.823 31.700 -0.058 0.000 1.038 124 R N 0.270 120.747 120.500 -0.038 0.000 2.912 124 R HA 0.327 4.667 4.340 0.001 0.000 0.262 124 R C 0.171 176.459 176.300 -0.021 0.000 1.057 124 R CA -0.615 55.467 56.100 -0.030 0.000 0.981 124 R CB 1.156 31.439 30.300 -0.028 0.000 1.201 124 R HN 0.484 nan 8.270 nan 0.000 0.484 125 D N 0.059 120.450 120.400 -0.015 0.000 2.500 125 D HA 0.050 4.690 4.640 0.001 0.000 0.217 125 D C -0.267 176.035 176.300 0.003 0.000 1.159 125 D CA -0.030 53.964 54.000 -0.010 0.000 0.828 125 D CB 0.605 41.395 40.800 -0.015 0.000 1.039 125 D HN 0.507 nan 8.370 nan 0.000 0.512 126 K N -0.315 120.088 120.400 0.004 0.000 2.536 126 K HA 0.620 4.940 4.320 0.001 0.000 0.269 126 K C -3.331 173.275 176.600 0.009 0.000 0.965 126 K CA -1.804 54.490 56.287 0.012 0.000 0.860 126 K CB 1.613 34.118 32.500 0.009 0.000 1.423 126 K HN -0.362 nan 8.250 nan 0.000 0.438 127 P HA 0.009 nan 4.420 nan 0.000 0.269 127 P C -0.678 176.627 177.300 0.008 0.000 1.217 127 P CA -0.086 63.019 63.100 0.009 0.000 0.783 127 P CB 0.298 32.006 31.700 0.013 0.000 0.898 128 T N 4.209 118.767 114.554 0.006 0.000 2.888 128 T HA 0.178 4.528 4.350 0.001 0.000 0.301 128 T C -1.941 172.778 174.700 0.032 0.000 1.001 128 T CA -0.643 61.467 62.100 0.016 0.000 1.147 128 T CB -0.520 68.360 68.868 0.019 0.000 0.931 128 T HN 0.375 nan 8.240 nan 0.000 0.541 129 P HA 0.126 nan 4.420 nan 0.000 0.268 129 P C 0.942 178.268 177.300 0.044 0.000 1.205 129 P CA -0.246 62.874 63.100 0.033 0.000 0.771 129 P CB 0.727 32.443 31.700 0.026 0.000 0.858 130 L N 1.882 123.127 121.223 0.037 0.000 2.079 130 L HA -0.194 4.146 4.340 0.001 0.000 0.210 130 L C 2.398 179.287 176.870 0.032 0.000 1.081 130 L CA 1.599 56.462 54.840 0.039 0.000 0.752 130 L CB -0.902 41.174 42.059 0.028 0.000 0.896 130 L HN 0.488 nan 8.230 nan 0.000 0.433 131 E N 0.553 120.767 120.200 0.023 0.000 2.338 131 E HA -0.260 4.091 4.350 0.001 0.000 0.197 131 E C 1.633 178.240 176.600 0.011 0.000 1.007 131 E CA 1.170 57.576 56.400 0.010 0.000 0.849 131 E CB -0.082 29.621 29.700 0.006 0.000 0.774 131 E HN 0.666 nan 8.360 nan 0.000 0.506 132 E N 0.240 120.466 120.200 0.042 0.000 2.162 132 E HA -0.026 4.324 4.350 0.001 0.000 0.193 132 E C 2.100 178.798 176.600 0.163 0.000 0.953 132 E CA -0.004 56.444 56.400 0.081 0.000 0.849 132 E CB 0.104 29.869 29.700 0.109 0.000 0.810 132 E HN 0.172 nan 8.360 nan 0.000 0.470 133 L N 1.361 122.675 121.223 0.153 0.000 2.056 133 L HA -0.085 4.255 4.340 0.001 0.000 0.207 133 L C 2.138 179.097 176.870 0.149 0.000 1.078 133 L CA 1.330 56.288 54.840 0.198 0.000 0.749 133 L CB -0.479 41.673 42.059 0.156 0.000 0.901 133 L HN 0.247 nan 8.230 nan 0.000 0.433 134 L N -0.350 120.910 121.223 0.061 0.000 1.971 134 L HA -0.192 4.149 4.340 0.001 0.000 0.215 134 L C -0.222 176.645 176.870 -0.005 0.000 1.072 134 L CA 1.850 56.694 54.840 0.007 0.000 0.758 134 L CB -1.424 40.630 42.059 -0.009 0.000 0.889 134 L HN 0.258 nan 8.230 nan 0.000 0.433 135 P HA -0.155 nan 4.420 nan 0.000 0.217 135 P C 1.238 178.500 177.300 -0.063 0.000 1.150 135 P CA 1.353 64.399 63.100 -0.090 0.000 0.832 135 P CB -0.186 31.407 31.700 -0.178 0.000 0.787 136 H N -0.530 118.582 119.070 0.070 0.000 2.357 136 H HA 0.034 4.590 4.556 0.001 0.000 0.301 136 H C 1.976 177.400 175.328 0.160 0.000 1.082 136 H CA 1.620 57.733 56.048 0.108 0.000 1.342 136 H CB -0.847 28.977 29.762 0.102 0.000 1.389 136 H HN 0.058 nan 8.280 nan 0.000 0.511 137 A N 1.233 124.198 122.820 0.241 0.000 1.877 137 A HA -0.119 4.202 4.320 0.001 0.000 0.216 137 A C 2.675 180.350 177.584 0.152 0.000 1.186 137 A CA 1.264 53.396 52.037 0.159 0.000 0.620 137 A CB -0.833 18.027 19.000 -0.234 0.000 0.822 137 A HN 0.285 nan 8.150 nan 0.000 0.443 138 I N -0.636 119.982 120.570 0.081 0.000 2.264 138 I HA -0.240 3.931 4.170 0.001 0.000 0.248 138 I C 2.571 178.773 176.117 0.141 0.000 1.111 138 I CA 1.784 63.138 61.300 0.089 0.000 1.382 138 I CB -0.253 37.774 38.000 0.045 0.000 1.060 138 I HN 0.366 nan 8.210 nan 0.000 0.418 139 E N 1.066 121.361 120.200 0.159 0.000 2.106 139 E HA -0.245 4.105 4.350 0.001 0.000 0.192 139 E C 1.940 178.676 176.600 0.227 0.000 0.984 139 E CA 1.346 57.848 56.400 0.170 0.000 0.806 139 E CB -0.367 29.432 29.700 0.165 0.000 0.750 139 E HN 0.426 nan 8.360 nan 0.000 0.458 140 F N 0.646 120.690 119.950 0.157 0.000 2.146 140 F HA -0.090 4.437 4.527 0.001 0.000 0.298 140 F C 1.806 177.712 175.800 0.177 0.000 1.096 140 F CA 1.016 59.124 58.000 0.179 0.000 1.275 140 F CB -0.263 38.858 39.000 0.202 0.000 1.008 140 F HN 0.004 nan 8.300 nan 0.000 0.480 141 I N 1.128 121.673 120.570 -0.042 0.000 2.264 141 I HA -0.349 3.821 4.170 0.001 0.000 0.248 141 I C 2.395 178.443 176.117 -0.115 0.000 1.111 141 I CA 1.579 62.824 61.300 -0.092 0.000 1.382 141 I CB -1.766 36.314 38.000 0.133 0.000 1.060 141 I HN 0.426 nan 8.210 nan 0.000 0.418 142 N N 1.411 120.101 118.700 -0.016 0.000 2.084 142 N HA -0.238 4.502 4.740 0.001 0.000 0.190 142 N C 1.901 177.359 175.510 -0.086 0.000 1.030 142 N CA 1.609 54.651 53.050 -0.013 0.000 0.849 142 N CB 0.091 38.660 38.487 0.136 0.000 1.012 142 N HN 0.622 nan 8.380 nan 0.000 0.423 143 Q N -0.937 118.826 119.800 -0.061 0.000 2.172 143 Q HA -0.188 4.153 4.340 0.001 0.000 0.200 143 Q C 1.947 177.818 176.000 -0.214 0.000 0.964 143 Q CA 0.957 56.743 55.803 -0.028 0.000 0.855 143 Q CB -0.681 28.140 28.738 0.140 0.000 0.918 143 Q HN 0.468 nan 8.270 nan 0.000 0.444 144 Y N 0.938 120.840 120.300 -0.663 0.000 2.089 144 Y HA -0.260 4.290 4.550 0.001 0.000 0.282 144 Y C 1.554 176.907 175.900 -0.913 0.000 1.139 144 Y CA 1.553 58.931 58.100 -1.203 0.000 1.123 144 Y CB -0.522 37.196 38.460 -1.237 0.000 0.980 144 Y HN 0.064 nan 8.280 nan 0.000 0.493 145 Y N -0.187 119.758 120.300 -0.591 0.000 2.439 145 Y HA 0.031 4.582 4.550 0.001 0.000 0.292 145 Y C 2.619 178.363 175.900 -0.261 0.000 1.130 145 Y CA 1.096 58.955 58.100 -0.402 0.000 1.254 145 Y CB -0.786 37.357 38.460 -0.528 0.000 1.000 145 Y HN 0.229 nan 8.280 nan 0.000 0.554 146 G N -1.011 107.689 108.800 -0.166 0.000 2.471 146 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 146 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 146 G C 1.711 176.504 174.900 -0.178 0.000 1.125 146 G CA 1.047 46.094 45.100 -0.089 0.000 0.775 146 G HN 0.444 nan 8.290 nan 0.000 0.548 147 S N -0.401 115.042 115.700 -0.429 0.000 2.603 147 S HA 0.178 4.648 4.470 0.001 0.000 0.229 147 S C 1.127 175.338 174.600 -0.649 0.000 0.972 147 S CA 0.084 57.972 58.200 -0.519 0.000 0.935 147 S CB -0.402 62.371 63.200 -0.712 0.000 0.769 147 S HN 0.159 nan 8.310 nan 0.000 0.536 148 F N 0.975 120.797 119.950 -0.213 0.000 2.654 148 F HA 0.506 5.033 4.527 0.000 0.000 0.303 148 F C 1.085 176.841 175.800 -0.074 0.000 1.099 148 F CA -0.868 57.042 58.000 -0.151 0.000 1.270 148 F CB -0.224 38.672 39.000 -0.173 0.000 1.024 148 F HN 0.112 nan 8.300 nan 0.000 0.548 149 K N 0.931 121.366 120.400 0.059 0.000 2.081 149 K HA -0.394 3.926 4.320 0.001 0.000 0.150 149 K C 1.164 177.805 176.600 0.067 0.000 0.905 149 K CA 2.592 58.908 56.287 0.048 0.000 0.333 149 K CB -0.973 31.549 32.500 0.037 0.000 0.733 149 K HN 0.294 nan 8.250 nan 0.000 0.766 150 E N 0.396 120.629 120.200 0.055 0.000 2.481 150 E HA 0.319 4.669 4.350 0.001 0.000 0.195 150 E C 0.138 176.763 176.600 0.042 0.000 1.047 150 E CA 0.629 57.053 56.400 0.042 0.000 0.867 150 E CB 0.398 30.113 29.700 0.024 0.000 0.858 150 E HN 0.490 nan 8.360 nan 0.000 0.513 151 A N 1.703 124.559 122.820 0.061 0.000 2.316 151 A HA 0.477 4.798 4.320 0.001 0.000 0.284 151 A C -0.085 177.508 177.584 0.015 0.000 1.115 151 A CA -0.543 51.507 52.037 0.022 0.000 0.812 151 A CB 0.254 19.256 19.000 0.002 0.000 1.064 151 A HN 0.184 nan 8.150 nan 0.000 0.489 152 K N 0.832 121.209 120.400 -0.038 0.000 3.181 152 K HA -0.157 4.163 4.320 0.001 0.000 0.269 152 K C 0.039 176.624 176.600 -0.025 0.000 1.097 152 K CA 0.548 56.804 56.287 -0.052 0.000 0.783 152 K CB -1.751 30.687 32.500 -0.103 0.000 1.267 152 K HN 0.585 nan 8.250 nan 0.000 0.484 153 I N 0.734 121.289 120.570 -0.026 0.000 2.286 153 I HA -0.194 3.977 4.170 0.001 0.000 0.245 153 I C 2.228 178.285 176.117 -0.100 0.000 1.104 153 I CA 1.364 62.640 61.300 -0.040 0.000 1.397 153 I CB -0.130 37.846 38.000 -0.040 0.000 1.072 153 I HN 0.262 nan 8.210 nan 0.000 0.417 154 E N 0.566 120.712 120.200 -0.090 0.000 2.150 154 E HA -0.189 4.161 4.350 0.001 0.000 0.193 154 E C 1.987 178.514 176.600 -0.122 0.000 0.985 154 E CA 1.024 57.366 56.400 -0.097 0.000 0.814 154 E CB -0.150 29.509 29.700 -0.069 0.000 0.752 154 E HN 0.580 nan 8.360 nan 0.000 0.466 155 E N 0.181 120.298 120.200 -0.138 0.000 2.107 155 E HA -0.187 4.163 4.350 0.001 0.000 0.191 155 E C 2.019 178.362 176.600 -0.428 0.000 0.982 155 E CA 0.726 57.029 56.400 -0.162 0.000 0.809 155 E CB -0.254 29.415 29.700 -0.052 0.000 0.756 155 E HN 0.486 nan 8.360 nan 0.000 0.459 156 H N 1.201 119.778 119.070 -0.822 0.000 2.321 156 H HA -0.071 4.486 4.556 0.001 0.000 0.300 156 H C 2.288 177.319 175.328 -0.497 0.000 1.087 156 H CA 1.024 56.395 56.048 -1.128 0.000 1.319 156 H CB 0.108 29.459 29.762 -0.684 0.000 1.379 156 H HN 0.039 nan 8.280 nan 0.000 0.501 157 L N 0.227 121.307 121.223 -0.238 0.000 2.056 157 L HA -0.129 4.211 4.340 0.001 0.000 0.207 157 L C 3.055 179.858 176.870 -0.112 0.000 1.078 157 L CA 0.831 55.551 54.840 -0.200 0.000 0.749 157 L CB -0.536 41.414 42.059 -0.182 0.000 0.901 157 L HN 0.390 nan 8.230 nan 0.000 0.433 158 A N 0.218 122.978 122.820 -0.101 0.000 1.940 158 A HA -0.260 4.060 4.320 0.001 0.000 0.219 158 A C 2.365 179.939 177.584 -0.017 0.000 1.176 158 A CA 1.966 53.972 52.037 -0.051 0.000 0.631 158 A CB -0.473 18.503 19.000 -0.039 0.000 0.814 158 A HN 0.289 nan 8.150 nan 0.000 0.446 159 R N -0.055 120.436 120.500 -0.014 0.000 2.073 159 R HA 0.075 4.416 4.340 0.001 0.000 0.229 159 R C 1.900 178.237 176.300 0.061 0.000 1.120 159 R CA 1.336 57.480 56.100 0.073 0.000 0.967 159 R CB -0.813 29.604 30.300 0.194 0.000 0.862 159 R HN 0.508 nan 8.270 nan 0.000 0.436 160 L N 0.271 121.520 121.223 0.044 0.000 2.042 160 L HA -0.188 4.153 4.340 0.001 0.000 0.210 160 L C 2.521 179.385 176.870 -0.011 0.000 1.076 160 L CA 2.050 56.905 54.840 0.025 0.000 0.749 160 L CB -0.507 41.553 42.059 0.002 0.000 0.893 160 L HN 0.418 nan 8.230 nan 0.000 0.432 161 E N -0.071 120.118 120.200 -0.019 0.000 2.106 161 E HA -0.213 4.137 4.350 0.001 0.000 0.192 161 E C 2.174 178.770 176.600 -0.007 0.000 0.984 161 E CA 1.066 57.454 56.400 -0.020 0.000 0.806 161 E CB 0.051 29.736 29.700 -0.025 0.000 0.750 161 E HN 0.470 nan 8.360 nan 0.000 0.458 162 A N 0.310 123.135 122.820 0.009 0.000 1.929 162 A HA -0.076 4.245 4.320 0.001 0.000 0.216 162 A C 2.322 179.923 177.584 0.027 0.000 1.176 162 A CA 0.973 53.026 52.037 0.025 0.000 0.628 162 A CB -0.363 18.664 19.000 0.045 0.000 0.816 162 A HN 0.208 nan 8.150 nan 0.000 0.444 163 V N -0.234 119.684 119.914 0.008 0.000 2.427 163 V HA -0.186 3.934 4.120 0.001 0.000 0.248 163 V C 2.713 178.758 176.094 -0.082 0.000 1.051 163 V CA 2.381 64.650 62.300 -0.052 0.000 1.048 163 V CB -1.048 30.666 31.823 -0.180 0.000 0.666 163 V HN 0.597 nan 8.190 nan 0.000 0.456 164 T N -0.213 114.305 114.554 -0.061 0.000 2.777 164 T HA -0.177 4.174 4.350 0.001 0.000 0.266 164 T C 1.892 176.582 174.700 -0.017 0.000 1.040 164 T CA 1.359 63.430 62.100 -0.048 0.000 1.141 164 T CB -0.188 68.658 68.868 -0.037 0.000 0.868 164 T HN 0.480 nan 8.240 nan 0.000 0.444 165 K N 0.882 121.280 120.400 -0.004 0.000 2.148 165 K HA -0.062 4.258 4.320 0.001 0.000 0.204 165 K C 2.375 178.989 176.600 0.023 0.000 1.050 165 K CA 1.000 57.292 56.287 0.009 0.000 0.942 165 K CB -0.058 32.448 32.500 0.010 0.000 0.724 165 K HN 0.454 nan 8.250 nan 0.000 0.446 166 E N 1.327 121.548 120.200 0.036 0.000 2.107 166 E HA -0.126 4.224 4.350 0.001 0.000 0.191 166 E C 1.928 178.574 176.600 0.075 0.000 0.982 166 E CA 0.676 57.115 56.400 0.065 0.000 0.809 166 E CB 0.090 29.853 29.700 0.105 0.000 0.756 166 E HN 0.231 nan 8.360 nan 0.000 0.459 167 I N 0.979 121.587 120.570 0.064 0.000 2.252 167 I HA -0.214 3.957 4.170 0.001 0.000 0.245 167 I C 2.129 178.272 176.117 0.045 0.000 1.102 167 I CA 1.168 62.510 61.300 0.070 0.000 1.385 167 I CB -0.220 37.801 38.000 0.035 0.000 1.064 167 I HN 0.153 nan 8.210 nan 0.000 0.414 168 E N 0.117 120.333 120.200 0.026 0.000 2.208 168 E HA -0.166 4.184 4.350 0.001 0.000 0.193 168 E C 2.055 178.668 176.600 0.022 0.000 0.988 168 E CA 1.782 58.194 56.400 0.020 0.000 0.828 168 E CB 0.047 29.753 29.700 0.010 0.000 0.763 168 E HN 0.608 nan 8.360 nan 0.000 0.478 169 T N -2.513 112.057 114.554 0.027 0.000 3.039 169 T HA -0.030 4.321 4.350 0.001 0.000 0.250 169 T C 2.042 176.759 174.700 0.028 0.000 1.052 169 T CA 1.031 63.146 62.100 0.025 0.000 1.125 169 T CB 0.057 68.939 68.868 0.024 0.000 0.908 169 T HN 0.126 nan 8.240 nan 0.000 0.473 170 T N -2.661 111.915 114.554 0.037 0.000 2.985 170 T HA 0.526 4.876 4.350 0.001 0.000 0.254 170 T C 1.948 176.669 174.700 0.036 0.000 1.021 170 T CA 0.763 62.884 62.100 0.035 0.000 0.957 170 T CB 0.005 68.898 68.868 0.043 0.000 1.047 170 T HN 0.892 nan 8.240 nan 0.000 0.511 171 G N 0.316 109.143 108.800 0.044 0.000 2.225 171 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 171 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 171 G C 0.256 175.197 174.900 0.068 0.000 0.988 171 G CA 0.634 45.761 45.100 0.045 0.000 0.625 171 G HN 0.997 nan 8.290 nan 0.000 0.527 172 T N -1.360 113.248 114.554 0.089 0.000 2.618 172 T HA 0.714 5.064 4.350 0.001 0.000 0.293 172 T C -1.446 173.397 174.700 0.240 0.000 1.093 172 T CA 0.478 62.660 62.100 0.137 0.000 1.061 172 T CB 1.397 70.284 68.868 0.031 0.000 1.498 172 T HN 1.577 nan 8.240 nan 0.000 0.494 173 Y N -0.497 119.810 120.300 0.012 0.000 2.638 173 Y HA 0.796 5.347 4.550 0.001 0.000 0.335 173 Y C -1.492 174.425 175.900 0.029 0.000 1.155 173 Y CA -1.195 56.922 58.100 0.029 0.000 1.046 173 Y CB 0.937 39.428 38.460 0.052 0.000 1.303 173 Y HN 0.394 nan 8.280 nan 0.000 0.460 174 Q N 2.383 122.189 119.800 0.011 0.000 2.312 174 Q HA 0.494 4.834 4.340 0.001 0.000 0.263 174 Q C -0.830 175.179 176.000 0.014 0.000 0.995 174 Q CA -0.801 54.960 55.803 -0.070 0.000 0.853 174 Q CB 2.854 31.597 28.738 0.008 0.000 1.300 174 Q HN 0.855 nan 8.270 nan 0.000 0.448 175 L N 1.617 122.821 121.223 -0.032 0.000 2.439 175 L HA 0.218 4.559 4.340 0.001 0.000 0.269 175 L C 1.162 178.063 176.870 0.051 0.000 1.179 175 L CA -0.282 54.596 54.840 0.064 0.000 0.828 175 L CB 0.329 42.413 42.059 0.042 0.000 1.106 175 L HN 0.669 nan 8.230 nan 0.000 0.467 176 T N -0.777 113.803 114.554 0.044 0.000 2.860 176 T HA 0.171 4.521 4.350 0.001 0.000 0.299 176 T C 1.123 175.819 174.700 -0.008 0.000 1.045 176 T CA -0.798 61.313 62.100 0.019 0.000 1.071 176 T CB 0.943 69.820 68.868 0.015 0.000 0.985 176 T HN 0.490 nan 8.240 nan 0.000 0.537 177 L N -0.555 120.665 121.223 -0.005 0.000 2.201 177 L HA 0.101 4.441 4.340 0.001 0.000 0.212 177 L C 1.835 178.702 176.870 -0.006 0.000 1.105 177 L CA 1.369 56.197 54.840 -0.020 0.000 0.775 177 L CB -1.689 40.355 42.059 -0.025 0.000 0.913 177 L HN 0.732 nan 8.230 nan 0.000 0.440 178 D N 0.530 120.939 120.400 0.016 0.000 2.117 178 D HA -0.195 4.446 4.640 0.001 0.000 0.198 178 D C 1.933 178.247 176.300 0.023 0.000 0.982 178 D CA 1.425 55.467 54.000 0.069 0.000 0.828 178 D CB 0.272 41.156 40.800 0.141 0.000 0.967 178 D HN 0.628 nan 8.370 nan 0.000 0.464 179 E N 0.018 120.106 120.200 -0.187 0.000 2.106 179 E HA -0.164 4.187 4.350 0.001 0.000 0.192 179 E C 2.045 178.699 176.600 0.091 0.000 0.984 179 E CA 0.275 56.500 56.400 -0.291 0.000 0.806 179 E CB 0.032 29.571 29.700 -0.268 0.000 0.750 179 E HN 0.136 nan 8.360 nan 0.000 0.458 180 L N 0.948 122.178 121.223 0.012 0.000 2.056 180 L HA -0.119 4.222 4.340 0.001 0.000 0.207 180 L C 1.932 178.788 176.870 -0.024 0.000 1.078 180 L CA 1.481 56.289 54.840 -0.054 0.000 0.749 180 L CB -0.185 41.797 42.059 -0.128 0.000 0.901 180 L HN 0.105 nan 8.230 nan 0.000 0.433 181 I N -1.319 119.268 120.570 0.029 0.000 2.179 181 I HA -0.313 3.858 4.170 0.001 0.000 0.242 181 I C 2.368 178.570 176.117 0.142 0.000 1.088 181 I CA 1.597 62.931 61.300 0.056 0.000 1.357 181 I CB -0.491 37.551 38.000 0.070 0.000 1.051 181 I HN 0.292 nan 8.210 nan 0.000 0.409 182 F N 1.938 121.938 119.950 0.083 0.000 2.095 182 F HA -0.299 4.228 4.527 0.000 0.000 0.298 182 F C 2.483 178.342 175.800 0.099 0.000 1.104 182 F CA 1.639 59.717 58.000 0.129 0.000 1.232 182 F CB -0.371 38.768 39.000 0.232 0.000 0.987 182 F HN 0.016 nan 8.300 nan 0.000 0.475 183 A N -0.224 122.686 122.820 0.149 0.000 1.902 183 A HA -0.213 4.108 4.320 0.001 0.000 0.217 183 A C 2.263 179.725 177.584 -0.204 0.000 1.181 183 A CA 2.548 54.546 52.037 -0.066 0.000 0.623 183 A CB -1.655 17.251 19.000 -0.157 0.000 0.818 183 A HN 0.555 nan 8.150 nan 0.000 0.443 184 T N -1.853 112.623 114.554 -0.130 0.000 2.821 184 T HA -0.115 4.235 4.350 0.001 0.000 0.267 184 T C 1.783 176.492 174.700 0.015 0.000 1.046 184 T CA 1.615 63.673 62.100 -0.070 0.000 1.139 184 T CB -0.295 68.554 68.868 -0.033 0.000 0.871 184 T HN 0.538 nan 8.240 nan 0.000 0.454 185 K N 0.159 120.563 120.400 0.007 0.000 2.103 185 K HA 0.150 4.471 4.320 0.001 0.000 0.204 185 K C 2.444 178.934 176.600 -0.182 0.000 1.052 185 K CA 0.968 57.325 56.287 0.117 0.000 0.945 185 K CB -0.160 32.485 32.500 0.242 0.000 0.722 185 K HN 0.264 nan 8.250 nan 0.000 0.443 186 M N 0.385 119.708 119.600 -0.462 0.000 2.200 186 M HA -0.022 4.458 4.480 0.001 0.000 0.265 186 M C 2.382 178.458 176.300 -0.374 0.000 1.066 186 M CA 1.170 56.115 55.300 -0.590 0.000 1.127 186 M CB -0.889 31.279 32.600 -0.721 0.000 1.379 186 M HN 0.122 nan 8.290 nan 0.000 0.420 187 A N -0.730 121.885 122.820 -0.342 0.000 1.972 187 A HA -0.196 4.124 4.320 0.001 0.000 0.219 187 A C 1.997 179.466 177.584 -0.193 0.000 1.169 187 A CA 1.223 52.982 52.037 -0.463 0.000 0.635 187 A CB -1.009 17.370 19.000 -1.035 0.000 0.810 187 A HN 0.662 nan 8.150 nan 0.000 0.446 188 W N 0.894 122.092 121.300 -0.170 0.000 2.379 188 W HA -0.076 4.584 4.660 0.001 0.000 0.307 188 W C 2.284 178.696 176.519 -0.179 0.000 1.200 188 W CA 1.354 58.638 57.345 -0.101 0.000 1.297 188 W CB -0.649 28.757 29.460 -0.090 0.000 1.140 188 W HN 0.341 nan 8.180 nan 0.000 0.507 189 R N 0.309 120.679 120.500 -0.217 0.000 2.105 189 R HA -0.183 4.157 4.340 0.001 0.000 0.239 189 R C 1.431 177.589 176.300 -0.236 0.000 1.135 189 R CA 1.727 57.577 56.100 -0.417 0.000 0.967 189 R CB -0.539 29.285 30.300 -0.793 0.000 0.861 189 R HN 0.067 nan 8.270 nan 0.000 0.442 190 N N 0.173 118.765 118.700 -0.179 0.000 2.461 190 N HA 0.024 4.764 4.740 0.001 0.000 0.188 190 N C -0.616 174.864 175.510 -0.051 0.000 1.134 190 N CA 0.494 53.500 53.050 -0.072 0.000 0.878 190 N CB 0.628 39.118 38.487 0.005 0.000 0.972 190 N HN 0.162 nan 8.380 nan 0.000 0.456 191 A N 1.546 124.310 122.820 -0.095 0.000 2.376 191 A HA 0.338 4.658 4.320 0.001 0.000 0.298 191 A C -1.267 176.306 177.584 -0.018 0.000 1.271 191 A CA -1.088 50.882 52.037 -0.112 0.000 0.926 191 A CB 0.589 19.560 19.000 -0.047 0.000 1.141 191 A HN -0.015 nan 8.150 nan 0.000 0.539 192 P HA -0.118 nan 4.420 nan 0.000 0.216 192 P C 1.189 178.513 177.300 0.040 0.000 1.153 192 P CA 1.226 64.356 63.100 0.051 0.000 0.848 192 P CB 0.183 31.940 31.700 0.094 0.000 0.787 193 R N -2.078 118.450 120.500 0.047 0.000 2.317 193 R HA 0.141 4.481 4.340 0.001 0.000 0.208 193 R C 0.306 176.632 176.300 0.043 0.000 0.914 193 R CA -0.117 56.013 56.100 0.050 0.000 1.060 193 R CB -0.527 29.815 30.300 0.070 0.000 1.015 193 R HN 0.173 nan 8.270 nan 0.000 0.498 194 C N 2.265 121.591 119.300 0.044 0.000 2.442 194 C HA 0.172 4.633 4.460 0.001 0.000 0.362 194 C C 2.003 177.025 174.990 0.054 0.000 1.242 194 C CA -0.834 58.224 59.018 0.067 0.000 1.741 194 C CB -0.688 27.136 27.740 0.140 0.000 2.378 194 C HN 0.372 nan 8.230 nan 0.000 0.549 195 I N 5.099 125.693 120.570 0.039 0.000 2.361 195 I HA -0.037 4.133 4.170 0.001 0.000 0.251 195 I C 2.468 178.595 176.117 0.016 0.000 1.133 195 I CA 1.746 63.059 61.300 0.022 0.000 1.413 195 I CB -1.697 36.316 38.000 0.022 0.000 1.073 195 I HN 0.913 nan 8.210 nan 0.000 0.424 196 G N 1.588 110.423 108.800 0.058 0.000 2.559 196 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 196 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 196 G C 1.641 176.503 174.900 -0.064 0.000 1.126 196 G CA 0.299 45.447 45.100 0.080 0.000 0.778 196 G HN 0.538 nan 8.290 nan 0.000 0.543 197 R N 0.155 120.552 120.500 -0.172 0.000 2.328 197 R HA 0.208 4.548 4.340 0.001 0.000 0.207 197 R C 2.046 178.058 176.300 -0.479 0.000 1.056 197 R CA 0.511 56.193 56.100 -0.696 0.000 1.016 197 R CB -0.544 29.529 30.300 -0.379 0.000 0.872 197 R HN 0.390 nan 8.270 nan 0.000 0.471 198 I N 1.736 122.138 120.570 -0.279 0.000 2.493 198 I HA -0.226 3.945 4.170 0.001 0.000 0.254 198 I C 0.431 176.258 176.117 -0.484 0.000 1.160 198 I CA 1.225 62.422 61.300 -0.172 0.000 1.445 198 I CB 0.136 38.128 38.000 -0.012 0.000 1.086 198 I HN 0.385 nan 8.210 nan 0.000 0.433 199 Q N 0.537 119.940 119.800 -0.662 0.000 2.553 199 Q HA 0.065 4.405 4.340 0.001 0.000 0.395 199 Q C 0.751 176.082 176.000 -1.116 0.000 0.971 199 Q CA -0.571 54.615 55.803 -1.028 0.000 1.090 199 Q CB -0.802 27.732 28.738 -0.341 0.000 1.328 199 Q HN 0.580 nan 8.270 nan 0.000 0.413 200 W N 0.076 120.646 121.300 -1.217 0.000 2.468 200 W HA -0.103 4.557 4.660 0.001 0.000 0.262 200 W C 0.692 177.012 176.519 -0.332 0.000 1.241 200 W CA 0.896 57.494 57.345 -1.245 0.000 1.232 200 W CB -0.739 28.176 29.460 -0.909 0.000 1.124 200 W HN 0.489 nan 8.180 nan 0.000 0.597 201 S N 0.921 116.311 115.700 -0.516 0.000 2.496 201 S HA -0.071 4.399 4.470 0.001 0.000 0.224 201 S C 0.684 175.300 174.600 0.027 0.000 0.996 201 S CA 0.209 58.285 58.200 -0.208 0.000 0.927 201 S CB -0.805 62.091 63.200 -0.507 0.000 0.774 201 S HN 0.050 nan 8.310 nan 0.000 0.524 202 N N 2.327 121.067 118.700 0.067 0.000 3.050 202 N HA 0.379 5.119 4.740 0.001 0.000 0.289 202 N C -1.133 174.557 175.510 0.300 0.000 1.209 202 N CA 0.027 53.177 53.050 0.167 0.000 1.154 202 N CB 0.505 39.098 38.487 0.177 0.000 1.444 202 N HN 0.398 nan 8.380 nan 0.000 0.529 203 L N 1.294 122.658 121.223 0.234 0.000 2.476 203 L HA 0.337 4.678 4.340 0.001 0.000 0.269 203 L C -0.771 176.120 176.870 0.035 0.000 0.965 203 L CA -0.694 54.244 54.840 0.164 0.000 0.845 203 L CB 2.035 44.236 42.059 0.237 0.000 1.259 203 L HN 0.072 nan 8.230 nan 0.000 0.403 204 Q N 2.845 122.627 119.800 -0.030 0.000 2.274 204 Q HA 0.609 4.950 4.340 0.001 0.000 0.256 204 Q C -1.468 174.311 176.000 -0.369 0.000 0.927 204 Q CA -0.165 55.493 55.803 -0.242 0.000 0.939 204 Q CB 1.528 30.053 28.738 -0.355 0.000 1.201 204 Q HN 0.545 nan 8.270 nan 0.000 0.426 205 V N 5.569 125.229 119.914 -0.424 0.000 2.427 205 V HA 0.453 4.573 4.120 0.001 0.000 0.286 205 V C -0.718 175.033 176.094 -0.572 0.000 1.034 205 V CA -0.520 61.562 62.300 -0.363 0.000 0.893 205 V CB 0.781 32.476 31.823 -0.214 0.000 0.982 205 V HN 0.657 nan 8.190 nan 0.000 0.452 206 F N 2.543 122.337 119.950 -0.261 0.000 2.411 206 F HA 0.392 4.919 4.527 0.001 0.000 0.352 206 F C 0.316 175.941 175.800 -0.291 0.000 1.123 206 F CA -0.767 57.075 58.000 -0.262 0.000 1.044 206 F CB 1.338 40.178 39.000 -0.268 0.000 1.135 206 F HN 0.427 nan 8.300 nan 0.000 0.461 207 D N 3.244 123.589 120.400 -0.093 0.000 2.411 207 D HA 0.394 5.035 4.640 0.001 0.000 0.225 207 D C 0.057 176.214 176.300 -0.239 0.000 1.156 207 D CA 0.005 53.903 54.000 -0.170 0.000 0.874 207 D CB 1.223 41.953 40.800 -0.116 0.000 1.034 207 D HN 0.602 nan 8.370 nan 0.000 0.502 208 A N 4.529 127.071 122.820 -0.463 0.000 2.630 208 A HA 0.170 4.490 4.320 0.001 0.000 0.290 208 A C 1.603 178.956 177.584 -0.385 0.000 1.267 208 A CA -0.386 51.232 52.037 -0.698 0.000 0.950 208 A CB -0.015 18.062 19.000 -1.538 0.000 1.144 208 A HN 0.540 nan 8.150 nan 0.000 0.527 209 R N 0.443 120.813 120.500 -0.216 0.000 2.316 209 R HA -0.085 4.255 4.340 0.001 0.000 0.202 209 R C 1.113 177.360 176.300 -0.088 0.000 1.029 209 R CA 1.362 57.394 56.100 -0.114 0.000 1.018 209 R CB -0.222 30.063 30.300 -0.026 0.000 0.888 209 R HN 0.898 nan 8.270 nan 0.000 0.471 210 N N -1.119 117.544 118.700 -0.060 0.000 2.268 210 N HA 0.016 4.756 4.740 0.001 0.000 0.204 210 N C -0.037 175.498 175.510 0.040 0.000 1.124 210 N CA -0.520 52.529 53.050 -0.002 0.000 0.838 210 N CB 0.313 38.815 38.487 0.026 0.000 0.994 210 N HN -0.039 nan 8.380 nan 0.000 0.489 211 C N 1.261 120.565 119.300 0.007 0.000 2.662 211 C HA 0.260 4.720 4.460 0.001 0.000 0.420 211 C C 1.842 176.938 174.990 0.176 0.000 1.314 211 C CA 0.163 59.259 59.018 0.129 0.000 1.963 211 C CB 0.384 28.231 27.740 0.179 0.000 2.686 211 C HN 0.675 nan 8.230 nan 0.000 0.609 212 S N 2.152 118.030 115.700 0.297 0.000 2.663 212 S HA 0.205 4.676 4.470 0.001 0.000 0.247 212 S C 0.367 175.174 174.600 0.345 0.000 1.074 212 S CA 0.446 58.864 58.200 0.364 0.000 0.955 212 S CB -0.089 63.238 63.200 0.212 0.000 0.901 212 S HN 0.969 nan 8.310 nan 0.000 0.505 213 T N -1.651 113.071 114.554 0.280 0.000 2.930 213 T HA 0.837 5.187 4.350 0.001 0.000 0.290 213 T C 1.162 175.967 174.700 0.175 0.000 1.052 213 T CA -0.237 61.971 62.100 0.180 0.000 1.017 213 T CB 1.472 70.421 68.868 0.135 0.000 1.137 213 T HN 0.224 nan 8.240 nan 0.000 0.511 214 A N 0.417 123.305 122.820 0.114 0.000 1.972 214 A HA -0.067 4.253 4.320 0.001 0.000 0.219 214 A C 2.326 179.915 177.584 0.009 0.000 1.169 214 A CA 1.136 53.234 52.037 0.101 0.000 0.635 214 A CB -0.897 18.231 19.000 0.215 0.000 0.810 214 A HN 0.818 nan 8.150 nan 0.000 0.446 215 Q N -0.161 119.708 119.800 0.115 0.000 2.084 215 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 215 Q C 1.869 177.898 176.000 0.049 0.000 0.978 215 Q CA 1.756 57.593 55.803 0.058 0.000 0.844 215 Q CB -0.318 28.512 28.738 0.152 0.000 0.898 215 Q HN 0.822 nan 8.270 nan 0.000 0.426 216 E N 0.234 120.493 120.200 0.099 0.000 2.072 216 E HA -0.122 4.228 4.350 0.001 0.000 0.191 216 E C 2.134 178.859 176.600 0.207 0.000 0.985 216 E CA 0.787 57.259 56.400 0.119 0.000 0.801 216 E CB -0.119 29.694 29.700 0.189 0.000 0.750 216 E HN 0.312 nan 8.360 nan 0.000 0.452 217 M N 0.135 119.869 119.600 0.223 0.000 2.080 217 M HA -0.189 4.292 4.480 0.001 0.000 0.260 217 M C 2.262 178.623 176.300 0.102 0.000 1.068 217 M CA 1.436 56.865 55.300 0.215 0.000 1.109 217 M CB -0.384 32.154 32.600 -0.104 0.000 1.342 217 M HN 0.126 nan 8.290 nan 0.000 0.405 218 F N 1.456 121.225 119.950 -0.301 0.000 2.126 218 F HA -0.280 4.247 4.527 0.000 0.000 0.299 218 F C 2.527 178.209 175.800 -0.196 0.000 1.096 218 F CA 1.708 59.448 58.000 -0.432 0.000 1.255 218 F CB -0.351 38.087 39.000 -0.938 0.000 0.997 218 F HN 0.133 nan 8.300 nan 0.000 0.479 219 Q N -0.525 119.134 119.800 -0.235 0.000 2.119 219 Q HA -0.177 4.164 4.340 0.001 0.000 0.201 219 Q C 2.294 178.109 176.000 -0.308 0.000 0.972 219 Q CA 1.452 57.060 55.803 -0.324 0.000 0.847 219 Q CB -0.870 27.745 28.738 -0.206 0.000 0.903 219 Q HN 0.593 nan 8.270 nan 0.000 0.433 220 H N 0.361 119.368 119.070 -0.104 0.000 2.353 220 H HA -0.012 4.544 4.556 0.001 0.000 0.300 220 H C 2.243 177.478 175.328 -0.154 0.000 1.090 220 H CA 1.037 57.019 56.048 -0.110 0.000 1.327 220 H CB -0.031 29.743 29.762 0.021 0.000 1.383 220 H HN 0.209 nan 8.280 nan 0.000 0.508 221 I N -0.106 120.475 120.570 0.018 0.000 2.286 221 I HA -0.274 3.896 4.170 0.001 0.000 0.248 221 I C 2.671 178.666 176.117 -0.203 0.000 1.115 221 I CA 0.644 61.900 61.300 -0.074 0.000 1.392 221 I CB -0.263 37.685 38.000 -0.088 0.000 1.065 221 I HN 0.212 nan 8.210 nan 0.000 0.418 222 C N 0.303 119.380 119.300 -0.372 0.000 2.429 222 C HA -0.168 4.293 4.460 0.001 0.000 0.277 222 C C 2.961 177.822 174.990 -0.214 0.000 1.262 222 C CA 0.885 59.693 59.018 -0.349 0.000 1.733 222 C CB -1.159 26.284 27.740 -0.495 0.000 2.010 222 C HN 0.437 nan 8.230 nan 0.000 0.483 223 R N -0.340 120.016 120.500 -0.241 0.000 2.083 223 R HA -0.178 4.163 4.340 0.001 0.000 0.237 223 R C 2.162 178.293 176.300 -0.282 0.000 1.137 223 R CA 2.034 57.974 56.100 -0.267 0.000 0.951 223 R CB -0.576 29.499 30.300 -0.375 0.000 0.851 223 R HN 0.759 nan 8.270 nan 0.000 0.434 224 H N -0.315 118.496 119.070 -0.432 0.000 2.290 224 H HA -0.122 4.434 4.556 0.000 0.000 0.298 224 H C 2.029 177.315 175.328 -0.070 0.000 1.087 224 H CA 2.262 58.126 56.048 -0.307 0.000 1.291 224 H CB -0.039 29.597 29.762 -0.209 0.000 1.369 224 H HN 0.173 nan 8.280 nan 0.000 0.492 225 I N 0.314 120.951 120.570 0.112 0.000 2.208 225 I HA -0.297 3.874 4.170 0.001 0.000 0.245 225 I C 2.537 178.696 176.117 0.070 0.000 1.097 225 I CA 0.921 62.262 61.300 0.068 0.000 1.363 225 I CB -0.254 37.723 38.000 -0.038 0.000 1.051 225 I HN 0.376 nan 8.210 nan 0.000 0.413 226 L N -0.307 120.936 121.223 0.033 0.000 1.989 226 L HA -0.292 4.048 4.340 0.001 0.000 0.211 226 L C 2.756 179.677 176.870 0.085 0.000 1.071 226 L CA 1.891 56.754 54.840 0.038 0.000 0.749 226 L CB -0.557 41.510 42.059 0.012 0.000 0.890 226 L HN 0.278 nan 8.230 nan 0.000 0.431 227 Y N 0.169 120.479 120.300 0.016 0.000 2.181 227 Y HA -0.255 4.296 4.550 0.000 0.000 0.288 227 Y C 2.330 178.291 175.900 0.101 0.000 1.146 227 Y CA 1.622 59.770 58.100 0.079 0.000 1.164 227 Y CB -0.294 38.267 38.460 0.169 0.000 0.982 227 Y HN 0.162 nan 8.280 nan 0.000 0.515 228 A N -0.902 121.985 122.820 0.112 0.000 1.968 228 A HA -0.090 4.230 4.320 0.001 0.000 0.217 228 A C 2.173 179.768 177.584 0.017 0.000 1.169 228 A CA 1.917 53.990 52.037 0.060 0.000 0.638 228 A CB -1.138 18.028 19.000 0.276 0.000 0.812 228 A HN 0.504 nan 8.150 nan 0.000 0.446 229 T N -0.374 114.203 114.554 0.039 0.000 2.770 229 T HA -0.074 4.276 4.350 0.001 0.000 0.263 229 T C 1.002 175.700 174.700 -0.004 0.000 1.039 229 T CA 0.893 63.019 62.100 0.042 0.000 1.142 229 T CB -0.467 68.429 68.868 0.046 0.000 0.868 229 T HN 0.720 nan 8.240 nan 0.000 0.435 230 N N 1.401 120.074 118.700 -0.045 0.000 2.714 230 N HA -0.268 4.472 4.740 0.001 0.000 0.252 230 N C -0.778 174.714 175.510 -0.031 0.000 1.014 230 N CA 0.294 53.302 53.050 -0.070 0.000 0.735 230 N CB -0.913 37.490 38.487 -0.141 0.000 0.924 230 N HN 0.377 nan 8.380 nan 0.000 0.540 231 N N -1.783 116.910 118.700 -0.011 0.000 2.693 231 N HA -0.247 4.493 4.740 0.001 0.000 0.249 231 N C 1.090 176.597 175.510 -0.005 0.000 1.119 231 N CA 1.744 54.791 53.050 -0.006 0.000 0.717 231 N CB -1.479 37.003 38.487 -0.009 0.000 1.071 231 N HN 0.939 nan 8.380 nan 0.000 0.555 232 G N -0.212 108.592 108.800 0.006 0.000 2.307 232 G HA2 -0.288 3.672 3.960 0.001 0.000 0.210 232 G HA3 -0.288 3.672 3.960 0.001 0.000 0.210 232 G C -0.002 174.906 174.900 0.015 0.000 1.005 232 G CA 0.142 45.253 45.100 0.017 0.000 0.634 232 G HN 0.467 nan 8.290 nan 0.000 0.496 233 N N 2.341 121.033 118.700 -0.013 0.000 2.895 233 N HA 0.288 5.028 4.740 0.001 0.000 0.277 233 N C 0.759 176.248 175.510 -0.034 0.000 1.185 233 N CA -0.376 52.650 53.050 -0.039 0.000 1.106 233 N CB -0.480 37.979 38.487 -0.045 0.000 1.422 233 N HN 0.344 nan 8.380 nan 0.000 0.521 234 I N 1.971 122.547 120.570 0.011 0.000 2.710 234 I HA -0.019 4.152 4.170 0.001 0.000 0.286 234 I C 0.912 177.127 176.117 0.164 0.000 1.181 234 I CA 0.512 61.882 61.300 0.117 0.000 1.430 234 I CB -0.006 38.163 38.000 0.281 0.000 1.367 234 I HN 0.285 nan 8.210 nan 0.000 0.577 235 R N 3.578 124.144 120.500 0.109 0.000 2.599 235 R HA 0.409 4.749 4.340 0.001 0.000 0.295 235 R C -0.430 175.991 176.300 0.202 0.000 0.963 235 R CA -0.670 55.513 56.100 0.138 0.000 0.883 235 R CB 1.938 32.140 30.300 -0.163 0.000 1.171 235 R HN 0.541 nan 8.270 nan 0.000 0.450 236 S N 1.267 117.095 115.700 0.214 0.000 2.549 236 S HA 0.530 5.000 4.470 0.001 0.000 0.279 236 S C -0.434 174.223 174.600 0.095 0.000 1.321 236 S CA -0.318 57.916 58.200 0.057 0.000 1.054 236 S CB 1.307 64.437 63.200 -0.116 0.000 0.899 236 S HN 0.681 nan 8.310 nan 0.000 0.497 237 A N 2.839 125.688 122.820 0.048 0.000 2.594 237 A HA 0.818 5.138 4.320 0.001 0.000 0.295 237 A C -1.260 176.321 177.584 -0.006 0.000 1.071 237 A CA -0.641 51.386 52.037 -0.017 0.000 0.685 237 A CB 1.156 20.127 19.000 -0.049 0.000 1.285 237 A HN 0.802 nan 8.150 nan 0.000 0.405 238 I N 0.557 121.111 120.570 -0.027 0.000 2.686 238 I HA 0.652 4.822 4.170 0.001 0.000 0.295 238 I C -1.031 175.144 176.117 0.096 0.000 1.114 238 I CA -0.144 61.227 61.300 0.118 0.000 1.038 238 I CB 2.412 40.414 38.000 0.005 0.000 1.238 238 I HN 0.596 nan 8.210 nan 0.000 0.420 239 T N 6.311 120.966 114.554 0.168 0.000 2.786 239 T HA 0.466 4.816 4.350 0.001 0.000 0.283 239 T C -0.770 173.777 174.700 -0.255 0.000 0.992 239 T CA -0.371 61.702 62.100 -0.045 0.000 0.954 239 T CB 1.512 70.352 68.868 -0.046 0.000 0.934 239 T HN 0.262 nan 8.240 nan 0.000 0.440 240 V N 5.078 124.764 119.914 -0.379 0.000 2.357 240 V HA 0.490 4.610 4.120 0.001 0.000 0.284 240 V C -0.451 175.392 176.094 -0.417 0.000 1.018 240 V CA -0.773 61.330 62.300 -0.329 0.000 0.841 240 V CB 0.181 31.772 31.823 -0.386 0.000 0.991 240 V HN 0.732 nan 8.190 nan 0.000 0.437 241 F N 5.133 125.035 119.950 -0.080 0.000 2.321 241 F HA 0.525 5.052 4.527 0.000 0.000 0.318 241 F C -1.837 173.895 175.800 -0.112 0.000 1.129 241 F CA -2.384 55.498 58.000 -0.197 0.000 1.074 241 F CB 0.269 39.138 39.000 -0.218 0.000 1.432 241 F HN 0.284 nan 8.300 nan 0.000 0.502 242 P HA 0.009 nan 4.420 nan 0.000 0.265 242 P C -1.071 176.204 177.300 -0.042 0.000 1.193 242 P CA -0.205 62.804 63.100 -0.151 0.000 0.765 242 P CB 0.212 31.685 31.700 -0.379 0.000 0.823 243 Q N 3.067 122.723 119.800 -0.241 0.000 2.524 243 Q HA 0.079 4.419 4.340 0.001 0.000 0.246 243 Q C 0.117 175.961 176.000 -0.260 0.000 1.063 243 Q CA -0.435 54.976 55.803 -0.653 0.000 0.945 243 Q CB 0.653 28.717 28.738 -1.123 0.000 1.292 243 Q HN 0.333 nan 8.270 nan 0.000 0.518 244 R N 0.953 121.310 120.500 -0.238 0.000 2.489 244 R HA 0.015 4.356 4.340 0.001 0.000 0.287 244 R C 0.211 176.460 176.300 -0.086 0.000 1.053 244 R CA 0.706 56.756 56.100 -0.083 0.000 1.036 244 R CB 0.563 30.817 30.300 -0.077 0.000 0.966 244 R HN 0.932 nan 8.270 nan 0.000 0.432 245 S N 2.545 118.240 115.700 -0.010 0.000 2.755 245 S HA -0.050 4.421 4.470 0.001 0.000 0.165 245 S C 0.903 175.510 174.600 0.011 0.000 0.723 245 S CA 0.318 58.509 58.200 -0.015 0.000 0.867 245 S CB -0.249 62.942 63.200 -0.016 0.000 0.740 245 S HN 0.815 nan 8.310 nan 0.000 0.568 246 D N 0.197 120.634 120.400 0.061 0.000 2.339 246 D HA 0.301 4.941 4.640 0.001 0.000 0.217 246 D C 1.385 177.722 176.300 0.062 0.000 1.050 246 D CA 0.743 54.784 54.000 0.067 0.000 0.856 246 D CB -0.339 40.520 40.800 0.099 0.000 0.922 246 D HN 0.900 nan 8.370 nan 0.000 0.518 247 G N 0.612 109.455 108.800 0.071 0.000 2.176 247 G HA2 -0.346 3.614 3.960 0.001 0.000 0.253 247 G HA3 -0.346 3.614 3.960 0.001 0.000 0.253 247 G C 0.978 175.890 174.900 0.019 0.000 0.979 247 G CA 0.396 45.516 45.100 0.034 0.000 0.641 247 G HN 0.458 nan 8.290 nan 0.000 0.530 248 K N -0.576 119.845 120.400 0.035 0.000 2.358 248 K HA 0.262 4.582 4.320 0.001 0.000 0.197 248 K C 0.725 177.138 176.600 -0.313 0.000 1.025 248 K CA 0.357 56.571 56.287 -0.123 0.000 1.104 248 K CB 0.299 32.701 32.500 -0.164 0.000 0.855 248 K HN 0.524 nan 8.250 nan 0.000 0.531 249 H N 0.266 119.335 119.070 -0.002 0.000 2.492 249 H HA 0.171 4.727 4.556 0.000 0.000 0.264 249 H C -0.984 174.336 175.328 -0.013 0.000 1.150 249 H CA -0.742 55.296 56.048 -0.017 0.000 0.962 249 H CB 0.198 29.971 29.762 0.019 0.000 1.766 249 H HN -0.016 nan 8.280 nan 0.000 0.589 250 D N 0.603 121.040 120.400 0.062 0.000 2.488 250 D HA -0.028 4.613 4.640 0.001 0.000 0.238 250 D C -0.074 176.238 176.300 0.020 0.000 1.138 250 D CA 0.478 54.536 54.000 0.098 0.000 0.873 250 D CB 0.384 41.221 40.800 0.062 0.000 1.183 250 D HN 0.128 nan 8.370 nan 0.000 0.458 251 F N 2.795 122.771 119.950 0.042 0.000 2.410 251 F HA 0.362 4.890 4.527 0.000 0.000 0.348 251 F C 1.097 176.905 175.800 0.013 0.000 1.106 251 F CA -0.099 57.902 58.000 0.001 0.000 1.163 251 F CB 0.714 39.704 39.000 -0.017 0.000 1.129 251 F HN -0.108 nan 8.300 nan 0.000 0.516 252 R N 3.192 123.773 120.500 0.136 0.000 2.668 252 R HA 0.494 4.834 4.340 0.001 0.000 0.272 252 R C -1.846 174.563 176.300 0.182 0.000 1.019 252 R CA -1.144 55.051 56.100 0.159 0.000 0.894 252 R CB 2.057 32.468 30.300 0.185 0.000 1.228 252 R HN 0.427 nan 8.270 nan 0.000 0.460 253 L N 1.573 122.886 121.223 0.151 0.000 2.264 253 L HA 0.349 4.689 4.340 0.001 0.000 0.289 253 L C 0.716 177.779 176.870 0.321 0.000 1.044 253 L CA -0.089 54.859 54.840 0.180 0.000 0.807 253 L CB 0.618 42.705 42.059 0.046 0.000 1.192 253 L HN 0.586 nan 8.230 nan 0.000 0.425 254 W N 0.635 121.984 121.300 0.082 0.000 2.678 254 W HA 0.054 4.715 4.660 0.001 0.000 0.256 254 W C 0.705 177.296 176.519 0.120 0.000 1.280 254 W CA -0.478 57.007 57.345 0.233 0.000 1.345 254 W CB -0.925 28.784 29.460 0.414 0.000 1.118 254 W HN 0.501 nan 8.180 nan 0.000 0.629 255 N N -0.075 118.678 118.700 0.089 0.000 2.453 255 N HA 0.007 4.747 4.740 0.001 0.000 0.253 255 N C 1.405 176.739 175.510 -0.292 0.000 1.252 255 N CA 0.934 53.729 53.050 -0.425 0.000 0.917 255 N CB 0.721 39.059 38.487 -0.248 0.000 1.117 255 N HN -0.107 nan 8.380 nan 0.000 0.442 256 S N 0.339 115.818 115.700 -0.369 0.000 2.439 256 S HA 0.036 4.506 4.470 0.001 0.000 0.224 256 S C 0.272 174.748 174.600 -0.207 0.000 1.029 256 S CA 0.436 58.515 58.200 -0.203 0.000 0.946 256 S CB 0.105 63.223 63.200 -0.137 0.000 0.797 256 S HN 0.634 nan 8.310 nan 0.000 0.504 257 Q N -0.543 119.111 119.800 -0.243 0.000 2.451 257 Q HA 0.532 4.872 4.340 0.001 0.000 0.281 257 Q C 0.249 176.087 176.000 -0.271 0.000 1.099 257 Q CA -0.583 55.074 55.803 -0.243 0.000 0.806 257 Q CB 2.008 30.636 28.738 -0.184 0.000 1.419 257 Q HN 0.082 nan 8.270 nan 0.000 0.427 258 L N 0.421 121.480 121.223 -0.274 0.000 2.046 258 L HA -0.008 4.332 4.340 0.001 0.000 0.208 258 L C 0.508 177.206 176.870 -0.288 0.000 1.077 258 L CA 1.086 55.775 54.840 -0.252 0.000 0.747 258 L CB 0.119 42.019 42.059 -0.264 0.000 0.896 258 L HN 0.503 nan 8.230 nan 0.000 0.432 259 I N -0.012 120.314 120.570 -0.407 0.000 2.389 259 I HA 0.395 4.566 4.170 0.001 0.000 0.288 259 I C -0.201 175.282 176.117 -1.055 0.000 0.999 259 I CA -0.109 60.796 61.300 -0.657 0.000 1.129 259 I CB 1.456 39.030 38.000 -0.711 0.000 1.288 259 I HN 0.140 nan 8.210 nan 0.000 0.444 260 R N 4.166 124.149 120.500 -0.861 0.000 2.663 260 R HA 0.473 4.814 4.340 0.001 0.000 0.267 260 R C -1.741 174.274 176.300 -0.475 0.000 1.038 260 R CA -0.659 54.988 56.100 -0.756 0.000 0.886 260 R CB 1.941 32.041 30.300 -0.333 0.000 1.249 260 R HN 0.264 nan 8.270 nan 0.000 0.463 261 Y N 0.977 121.196 120.300 -0.135 0.000 2.301 261 Y HA 0.483 5.033 4.550 0.000 0.000 0.325 261 Y C 0.840 176.734 175.900 -0.010 0.000 1.203 261 Y CA -0.217 57.872 58.100 -0.018 0.000 1.255 261 Y CB 1.259 39.772 38.460 0.088 0.000 1.232 261 Y HN 0.678 nan 8.280 nan 0.000 0.501 262 A N 1.487 124.403 122.820 0.159 0.000 2.386 262 A HA 0.607 4.927 4.320 0.001 0.000 0.248 262 A C 0.524 178.007 177.584 -0.167 0.000 1.082 262 A CA 0.283 52.279 52.037 -0.068 0.000 0.789 262 A CB -0.218 18.726 19.000 -0.093 0.000 1.025 262 A HN 0.906 nan 8.150 nan 0.000 0.490 263 G N -0.328 108.276 108.800 -0.326 0.000 2.566 263 G HA2 0.601 4.562 3.960 0.001 0.000 0.311 263 G HA3 0.601 4.562 3.960 0.001 0.000 0.311 263 G C -1.164 173.492 174.900 -0.407 0.000 1.322 263 G CA -0.321 44.642 45.100 -0.228 0.000 0.969 263 G HN 0.554 nan 8.290 nan 0.000 0.490 271 I N 2.504 123.115 120.570 0.068 0.000 2.440 271 I HA 0.625 4.796 4.170 0.001 0.000 0.294 271 I C 0.330 176.507 176.117 0.101 0.000 0.995 271 I CA -0.675 60.682 61.300 0.095 0.000 1.306 271 I CB 1.238 39.289 38.000 0.086 0.000 1.407 271 I HN 0.276 nan 8.210 nan 0.000 0.501 272 R N 3.868 124.465 120.500 0.162 0.000 2.435 272 R HA 0.674 5.015 4.340 0.001 0.000 0.308 272 R C -0.292 176.139 176.300 0.218 0.000 0.975 272 R CA 0.323 56.520 56.100 0.163 0.000 0.867 272 R CB 1.058 31.467 30.300 0.181 0.000 1.171 272 R HN 0.910 nan 8.270 nan 0.000 0.470 273 G N 2.632 111.478 108.800 0.076 0.000 2.451 273 G HA2 -0.206 3.755 3.960 0.001 0.000 0.208 273 G HA3 -0.206 3.755 3.960 0.001 0.000 0.208 273 G C -1.423 173.549 174.900 0.120 0.000 1.248 273 G CA -0.239 44.898 45.100 0.061 0.000 0.989 273 G HN 0.625 nan 8.290 nan 0.000 0.559 274 D N 1.163 121.668 120.400 0.175 0.000 2.312 274 D HA 0.658 5.298 4.640 0.001 0.000 0.252 274 D C 1.318 177.706 176.300 0.148 0.000 1.150 274 D CA 0.819 54.959 54.000 0.233 0.000 0.870 274 D CB 1.181 42.167 40.800 0.310 0.000 1.153 274 D HN 0.988 nan 8.370 nan 0.000 0.457 275 A N 3.669 126.577 122.820 0.147 0.000 1.968 275 A HA 0.081 4.401 4.320 0.001 0.000 0.217 275 A C 1.876 179.521 177.584 0.102 0.000 1.169 275 A CA 1.337 53.439 52.037 0.108 0.000 0.638 275 A CB -0.339 18.721 19.000 0.100 0.000 0.812 275 A HN 0.608 nan 8.150 nan 0.000 0.446 276 A N -0.349 122.545 122.820 0.124 0.000 2.235 276 A HA 0.143 4.463 4.320 0.001 0.000 0.208 276 A C 1.921 179.569 177.584 0.107 0.000 1.172 276 A CA 1.697 53.802 52.037 0.114 0.000 0.786 276 A CB -0.756 18.320 19.000 0.127 0.000 0.804 276 A HN 0.676 nan 8.150 nan 0.000 0.479 277 T N -3.646 110.966 114.554 0.097 0.000 3.054 277 T HA 0.246 4.596 4.350 0.001 0.000 0.255 277 T C 1.571 176.303 174.700 0.053 0.000 1.035 277 T CA 0.198 62.353 62.100 0.091 0.000 0.941 277 T CB -0.453 68.466 68.868 0.084 0.000 1.026 277 T HN 0.213 nan 8.240 nan 0.000 0.533 278 L N 1.089 122.331 121.223 0.031 0.000 2.034 278 L HA -0.224 4.117 4.340 0.001 0.000 0.217 278 L C 2.894 179.756 176.870 -0.014 0.000 1.077 278 L CA 2.407 57.247 54.840 0.000 0.000 0.769 278 L CB -0.560 41.520 42.059 0.035 0.000 0.890 278 L HN 0.448 nan 8.230 nan 0.000 0.435 279 E N -0.313 119.895 120.200 0.012 0.000 2.047 279 E HA -0.254 4.096 4.350 0.001 0.000 0.191 279 E C 2.159 178.659 176.600 -0.165 0.000 0.987 279 E CA 1.205 57.582 56.400 -0.039 0.000 0.799 279 E CB -0.132 29.590 29.700 0.038 0.000 0.752 279 E HN 0.371 nan 8.360 nan 0.000 0.449 280 F N 1.401 121.175 119.950 -0.292 0.000 2.186 280 F HA -0.144 4.383 4.527 0.000 0.000 0.299 280 F C 2.252 177.880 175.800 -0.285 0.000 1.090 280 F CA 1.805 59.562 58.000 -0.406 0.000 1.307 280 F CB -0.557 38.278 39.000 -0.276 0.000 1.019 280 F HN -0.019 nan 8.300 nan 0.000 0.489 281 T N -0.157 114.274 114.554 -0.205 0.000 2.684 281 T HA -0.296 4.055 4.350 0.001 0.000 0.267 281 T C 1.770 176.352 174.700 -0.196 0.000 1.036 281 T CA 1.780 63.725 62.100 -0.258 0.000 1.148 281 T CB -0.425 68.301 68.868 -0.238 0.000 0.863 281 T HN 0.245 nan 8.240 nan 0.000 0.436 282 Q N 0.637 120.348 119.800 -0.149 0.000 2.124 282 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 282 Q C 2.083 177.989 176.000 -0.157 0.000 0.977 282 Q CA 1.081 56.830 55.803 -0.090 0.000 0.850 282 Q CB -0.698 28.002 28.738 -0.063 0.000 0.901 282 Q HN 0.432 nan 8.270 nan 0.000 0.429 283 L N -0.447 120.594 121.223 -0.302 0.000 2.046 283 L HA -0.158 4.183 4.340 0.001 0.000 0.208 283 L C 2.057 178.735 176.870 -0.319 0.000 1.077 283 L CA 1.819 56.455 54.840 -0.340 0.000 0.747 283 L CB -1.059 40.671 42.059 -0.549 0.000 0.896 283 L HN 0.388 nan 8.230 nan 0.000 0.432 284 C N -0.366 118.656 119.300 -0.464 0.000 2.432 284 C HA -0.130 4.330 4.460 0.001 0.000 0.277 284 C C 2.733 177.726 174.990 0.005 0.000 1.249 284 C CA 0.848 59.663 59.018 -0.339 0.000 1.725 284 C CB -0.945 26.438 27.740 -0.595 0.000 2.028 284 C HN 0.591 nan 8.230 nan 0.000 0.477 285 I N 1.318 121.948 120.570 0.101 0.000 2.151 285 I HA -0.239 3.931 4.170 0.001 0.000 0.243 285 I C 2.085 178.207 176.117 0.008 0.000 1.080 285 I CA 1.662 63.030 61.300 0.114 0.000 1.339 285 I CB -0.660 37.396 38.000 0.092 0.000 1.039 285 I HN 0.333 nan 8.210 nan 0.000 0.409 286 D N 0.772 121.144 120.400 -0.047 0.000 2.221 286 D HA -0.119 4.522 4.640 0.001 0.000 0.204 286 D C 1.988 178.230 176.300 -0.096 0.000 0.982 286 D CA 1.209 55.160 54.000 -0.082 0.000 0.857 286 D CB -0.125 40.608 40.800 -0.111 0.000 0.934 286 D HN 0.356 nan 8.370 nan 0.000 0.475 287 L N -0.962 120.214 121.223 -0.079 0.000 2.611 287 L HA 0.232 4.573 4.340 0.001 0.000 0.229 287 L C 1.415 178.255 176.870 -0.050 0.000 1.137 287 L CA 0.297 55.091 54.840 -0.077 0.000 0.901 287 L CB 0.186 42.194 42.059 -0.084 0.000 1.098 287 L HN 0.123 nan 8.230 nan 0.000 0.456 288 G N -1.239 107.547 108.800 -0.022 0.000 2.184 288 G HA2 -0.287 3.673 3.960 0.001 0.000 0.206 288 G HA3 -0.287 3.673 3.960 0.001 0.000 0.206 288 G C -0.186 174.728 174.900 0.024 0.000 0.995 288 G CA -0.480 44.606 45.100 -0.022 0.000 0.651 288 G HN 0.287 nan 8.290 nan 0.000 0.511 289 W N 2.653 123.874 121.300 -0.133 0.000 2.303 289 W HA 0.608 5.268 4.660 0.000 0.000 0.318 289 W C 0.574 177.034 176.519 -0.099 0.000 1.362 289 W CA -0.497 56.774 57.345 -0.123 0.000 1.234 289 W CB 0.585 29.960 29.460 -0.142 0.000 1.248 289 W HN 0.125 nan 8.180 nan 0.000 0.546 290 K N 8.993 128.986 120.400 -0.678 0.000 2.263 290 K HA 0.261 4.582 4.320 0.001 0.000 0.282 290 K C -2.115 173.784 176.600 -1.169 0.000 1.089 290 K CA -1.664 54.218 56.287 -0.676 0.000 0.907 290 K CB 0.496 32.758 32.500 -0.397 0.000 1.148 290 K HN 0.193 nan 8.250 nan 0.000 0.470 291 P HA 0.127 nan 4.420 nan 0.000 0.281 291 P C -0.744 176.065 177.300 -0.817 0.000 1.252 291 P CA -0.196 62.196 63.100 -1.179 0.000 0.778 291 P CB 1.007 32.251 31.700 -0.761 0.000 0.895 292 R N 1.977 122.129 120.500 -0.580 0.000 2.652 292 R HA 0.221 4.561 4.340 0.001 0.000 0.272 292 R C -0.022 175.863 176.300 -0.692 0.000 1.162 292 R CA 0.001 55.876 56.100 -0.376 0.000 1.199 292 R CB 0.150 30.374 30.300 -0.127 0.000 1.166 292 R HN 0.509 nan 8.270 nan 0.000 0.597 293 Y N -1.048 119.052 120.300 -0.333 0.000 2.698 293 Y HA 0.245 4.796 4.550 0.000 0.000 0.261 293 Y C 0.946 176.665 175.900 -0.301 0.000 1.104 293 Y CA -0.447 57.288 58.100 -0.608 0.000 1.145 293 Y CB 0.965 39.114 38.460 -0.518 0.000 1.191 293 Y HN 0.733 nan 8.280 nan 0.000 0.564 294 G N 0.758 109.544 108.800 -0.024 0.000 2.611 294 G HA2 0.207 4.167 3.960 0.001 0.000 0.273 294 G HA3 0.207 4.167 3.960 0.001 0.000 0.273 294 G C 0.828 175.745 174.900 0.029 0.000 1.305 294 G CA -0.643 44.466 45.100 0.014 0.000 1.010 294 G HN 0.527 nan 8.290 nan 0.000 0.509 295 R N -1.766 118.633 120.500 -0.169 0.000 2.397 295 R HA 0.287 4.627 4.340 0.001 0.000 0.241 295 R C -0.470 175.393 176.300 -0.728 0.000 0.914 295 R CA 0.061 55.931 56.100 -0.383 0.000 1.071 295 R CB 0.224 30.179 30.300 -0.576 0.000 1.116 295 R HN 0.271 nan 8.270 nan 0.000 0.524 296 F N 1.464 121.324 119.950 -0.149 0.000 2.749 296 F HA 0.351 4.878 4.527 0.000 0.000 0.380 296 F C -0.790 174.990 175.800 -0.033 0.000 1.365 296 F CA -1.700 55.992 58.000 -0.513 0.000 1.186 296 F CB 0.528 39.184 39.000 -0.574 0.000 1.080 296 F HN -0.145 nan 8.300 nan 0.000 0.513 297 D N 1.451 122.027 120.400 0.293 0.000 2.317 297 D HA 0.173 4.813 4.640 0.001 0.000 0.252 297 D C 0.249 176.801 176.300 0.420 0.000 1.174 297 D CA 0.192 54.414 54.000 0.370 0.000 0.866 297 D CB 2.044 43.099 40.800 0.424 0.000 1.127 297 D HN -0.095 nan 8.370 nan 0.000 0.467 298 V N 4.103 124.223 119.914 0.344 0.000 2.479 298 V HA 0.010 4.130 4.120 0.001 0.000 0.281 298 V C 1.036 177.161 176.094 0.051 0.000 1.031 298 V CA -0.408 61.981 62.300 0.147 0.000 1.038 298 V CB 0.244 32.103 31.823 0.059 0.000 0.981 298 V HN 0.362 nan 8.190 nan 0.000 0.478 299 L N 8.575 129.741 121.223 -0.096 0.000 2.483 299 L HA 0.211 4.551 4.340 0.001 0.000 0.275 299 L C -1.620 175.088 176.870 -0.269 0.000 1.220 299 L CA -1.116 53.550 54.840 -0.291 0.000 0.833 299 L CB 0.407 42.376 42.059 -0.151 0.000 1.102 299 L HN 0.480 nan 8.230 nan 0.000 0.490 300 P HA 0.155 nan 4.420 nan 0.000 0.276 300 P C -0.931 176.321 177.300 -0.080 0.000 1.252 300 P CA -0.494 62.452 63.100 -0.255 0.000 0.802 300 P CB 0.765 32.191 31.700 -0.456 0.000 1.035 301 L N 0.708 121.968 121.223 0.062 0.000 2.331 301 L HA 0.256 4.596 4.340 0.001 0.000 0.278 301 L C 0.103 177.063 176.870 0.149 0.000 1.106 301 L CA -0.679 54.241 54.840 0.133 0.000 0.824 301 L CB 0.906 43.087 42.059 0.204 0.000 1.142 301 L HN 0.077 nan 8.230 nan 0.000 0.443 302 V N 5.935 125.942 119.914 0.155 0.000 2.313 302 V HA 0.384 4.504 4.120 0.001 0.000 0.278 302 V C -0.007 176.076 176.094 -0.018 0.000 1.017 302 V CA -0.334 61.991 62.300 0.040 0.000 0.823 302 V CB 1.279 33.147 31.823 0.075 0.000 1.010 302 V HN 0.498 nan 8.190 nan 0.000 0.443 303 L N 5.043 126.242 121.223 -0.041 0.000 2.333 303 L HA 0.600 4.940 4.340 0.001 0.000 0.280 303 L C -0.189 176.578 176.870 -0.172 0.000 1.004 303 L CA -0.356 54.460 54.840 -0.040 0.000 0.820 303 L CB 1.962 44.057 42.059 0.060 0.000 1.247 303 L HN 0.639 nan 8.230 nan 0.000 0.416 304 Q N 3.140 122.829 119.800 -0.186 0.000 2.307 304 Q HA 0.744 5.085 4.340 0.001 0.000 0.262 304 Q C -1.339 174.496 176.000 -0.274 0.000 0.961 304 Q CA -0.585 55.080 55.803 -0.231 0.000 0.882 304 Q CB 2.109 30.785 28.738 -0.103 0.000 1.264 304 Q HN 0.753 nan 8.270 nan 0.000 0.446 305 A N 3.690 126.278 122.820 -0.386 0.000 2.355 305 A HA 0.430 4.751 4.320 0.001 0.000 0.317 305 A C -0.246 176.846 177.584 -0.820 0.000 1.094 305 A CA -0.177 51.371 52.037 -0.814 0.000 0.764 305 A CB 1.142 19.921 19.000 -0.368 0.000 1.230 305 A HN 1.041 nan 8.150 nan 0.000 0.448 306 D N 1.072 120.651 120.400 -1.368 0.000 2.811 306 D HA -0.144 4.496 4.640 0.001 0.000 0.231 306 D C 1.175 177.343 176.300 -0.220 0.000 1.157 306 D CA 2.895 56.605 54.000 -0.483 0.000 0.716 306 D CB -1.044 39.663 40.800 -0.155 0.000 1.077 306 D HN 2.183 nan 8.370 nan 0.000 0.428 307 G N -1.850 106.793 108.800 -0.263 0.000 2.179 307 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 307 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 307 G C 0.283 175.124 174.900 -0.098 0.000 0.977 307 G CA 0.525 45.533 45.100 -0.153 0.000 0.641 307 G HN 0.533 nan 8.290 nan 0.000 0.533 308 Q N 0.959 120.673 119.800 -0.144 0.000 2.471 308 Q HA 0.328 4.668 4.340 0.001 0.000 0.223 308 Q C 0.146 176.057 176.000 -0.148 0.000 1.045 308 Q CA -0.336 55.408 55.803 -0.098 0.000 0.956 308 Q CB 0.341 29.015 28.738 -0.108 0.000 1.249 308 Q HN 0.399 nan 8.270 nan 0.000 0.549 309 D N 2.385 122.715 120.400 -0.117 0.000 2.472 309 D HA 0.077 4.718 4.640 0.001 0.000 0.237 309 D C -2.001 174.048 176.300 -0.418 0.000 1.141 309 D CA -0.717 53.099 54.000 -0.306 0.000 0.875 309 D CB -0.077 40.710 40.800 -0.022 0.000 1.192 309 D HN 0.215 nan 8.370 nan 0.000 0.450 310 P HA 0.105 nan 4.420 nan 0.000 0.272 310 P C -0.621 176.452 177.300 -0.379 0.000 1.223 310 P CA -0.100 62.583 63.100 -0.694 0.000 0.784 310 P CB 0.948 31.833 31.700 -1.358 0.000 0.923 311 E N 0.000 120.045 120.200 -0.259 0.000 2.244 311 E HA 0.459 4.809 4.350 0.001 0.000 0.266 311 E C -0.877 175.527 176.600 -0.327 0.000 0.914 311 E CA -1.190 55.044 56.400 -0.275 0.000 0.794 311 E CB 1.872 31.419 29.700 -0.255 0.000 1.210 311 E HN 0.103 nan 8.360 nan 0.000 0.414 312 V N 2.542 122.165 119.914 -0.486 0.000 2.427 312 V HA 0.406 4.526 4.120 0.001 0.000 0.286 312 V C -0.939 174.789 176.094 -0.610 0.000 1.034 312 V CA -0.514 61.566 62.300 -0.367 0.000 0.893 312 V CB 0.249 31.934 31.823 -0.231 0.000 0.982 312 V HN 0.510 nan 8.190 nan 0.000 0.452 313 F N 2.172 122.031 119.950 -0.151 0.000 2.539 313 F HA 0.423 4.950 4.527 0.000 0.000 0.328 313 F C 0.532 176.282 175.800 -0.083 0.000 1.148 313 F CA -0.750 57.109 58.000 -0.234 0.000 0.940 313 F CB 1.525 40.283 39.000 -0.404 0.000 1.194 313 F HN 0.411 nan 8.300 nan 0.000 0.438 314 E N 3.915 124.171 120.200 0.093 0.000 2.415 314 E HA 0.150 4.500 4.350 0.001 0.000 0.263 314 E C 0.005 176.757 176.600 0.254 0.000 0.995 314 E CA 0.071 56.566 56.400 0.159 0.000 0.915 314 E CB 1.334 31.129 29.700 0.158 0.000 0.951 314 E HN 0.537 nan 8.360 nan 0.000 0.449 315 I N 5.036 125.741 120.570 0.224 0.000 2.471 315 I HA 0.050 4.220 4.170 0.001 0.000 0.286 315 I C -1.945 174.277 176.117 0.175 0.000 1.079 315 I CA -1.851 59.583 61.300 0.223 0.000 1.398 315 I CB 0.241 38.295 38.000 0.091 0.000 1.403 315 I HN 0.102 nan 8.210 nan 0.000 0.530 316 P HA 0.041 nan 4.420 nan 0.000 0.262 316 P C -2.036 175.314 177.300 0.084 0.000 1.199 316 P CA -0.839 62.340 63.100 0.131 0.000 0.763 316 P CB 0.091 31.863 31.700 0.121 0.000 0.790 317 P HA -0.225 nan 4.420 nan 0.000 0.217 317 P C 1.123 178.452 177.300 0.050 0.000 1.148 317 P CA 1.445 64.586 63.100 0.068 0.000 0.828 317 P CB -0.176 31.567 31.700 0.072 0.000 0.783 318 D N -0.473 119.954 120.400 0.044 0.000 2.310 318 D HA -0.132 4.508 4.640 0.001 0.000 0.212 318 D C 1.612 177.926 176.300 0.023 0.000 0.965 318 D CA 0.800 54.819 54.000 0.032 0.000 0.879 318 D CB -0.696 40.121 40.800 0.030 0.000 0.921 318 D HN 0.242 nan 8.370 nan 0.000 0.510 319 L N 0.565 121.801 121.223 0.021 0.000 2.492 319 L HA 0.079 4.420 4.340 0.001 0.000 0.223 319 L C 0.444 177.318 176.870 0.006 0.000 1.132 319 L CA 0.034 54.877 54.840 0.006 0.000 0.850 319 L CB 0.514 42.566 42.059 -0.012 0.000 0.966 319 L HN -0.126 nan 8.230 nan 0.000 0.454 320 V N 1.782 121.705 119.914 0.014 0.000 2.304 320 V HA 0.163 4.284 4.120 0.001 0.000 0.269 320 V C -0.013 176.099 176.094 0.029 0.000 1.036 320 V CA -0.572 61.736 62.300 0.014 0.000 0.840 320 V CB 1.396 33.225 31.823 0.010 0.000 1.036 320 V HN 0.020 nan 8.190 nan 0.000 0.466 321 L N 5.778 127.023 121.223 0.036 0.000 2.331 321 L HA 0.508 4.848 4.340 0.001 0.000 0.278 321 L C 0.083 176.974 176.870 0.036 0.000 1.106 321 L CA 0.600 55.458 54.840 0.029 0.000 0.824 321 L CB 0.642 42.719 42.059 0.030 0.000 1.142 321 L HN 0.671 nan 8.230 nan 0.000 0.443 322 E N 3.634 123.833 120.200 -0.002 0.000 2.266 322 E HA 0.487 4.838 4.350 0.001 0.000 0.268 322 E C -1.360 175.167 176.600 -0.122 0.000 0.879 322 E CA -1.031 55.356 56.400 -0.022 0.000 0.762 322 E CB 2.448 32.152 29.700 0.006 0.000 1.199 322 E HN 0.387 nan 8.360 nan 0.000 0.422 323 V N 2.232 122.016 119.914 -0.215 0.000 2.407 323 V HA 0.210 4.331 4.120 0.001 0.000 0.278 323 V C -0.015 175.964 176.094 -0.192 0.000 1.037 323 V CA -0.453 61.641 62.300 -0.344 0.000 0.900 323 V CB 1.517 32.824 31.823 -0.859 0.000 0.983 323 V HN 0.692 nan 8.190 nan 0.000 0.459 324 T N 6.923 121.390 114.554 -0.146 0.000 2.771 324 T HA 0.361 4.712 4.350 0.001 0.000 0.291 324 T C 0.172 174.844 174.700 -0.048 0.000 0.954 324 T CA -0.480 61.569 62.100 -0.085 0.000 1.045 324 T CB 0.504 69.336 68.868 -0.061 0.000 0.917 324 T HN 0.367 nan 8.240 nan 0.000 0.484 325 M N 4.393 123.987 119.600 -0.009 0.000 2.266 325 M HA 0.320 4.801 4.480 0.001 0.000 0.340 325 M C 0.462 176.793 176.300 0.052 0.000 1.486 325 M CA 0.207 55.529 55.300 0.036 0.000 1.209 325 M CB -0.740 31.892 32.600 0.055 0.000 1.714 325 M HN 0.642 nan 8.290 nan 0.000 0.459 339 K N 0.333 120.546 120.400 -0.312 0.000 2.617 339 K HA 0.788 5.108 4.320 0.001 0.000 0.293 339 K C -2.077 174.490 176.600 -0.055 0.000 1.034 339 K CA -0.966 55.155 56.287 -0.277 0.000 0.884 339 K CB 2.510 34.763 32.500 -0.412 0.000 1.541 339 K HN 0.688 nan 8.250 nan 0.000 0.409 340 W N 1.658 122.874 121.300 -0.139 0.000 3.213 340 W HA 0.334 4.995 4.660 0.001 0.000 0.318 340 W C -1.398 175.147 176.519 0.043 0.000 1.248 340 W CA -0.816 56.558 57.345 0.048 0.000 1.187 340 W CB 1.641 31.072 29.460 -0.049 0.000 1.403 340 W HN 0.694 nan 8.180 nan 0.000 0.556 341 Y N 1.250 121.384 120.300 -0.277 0.000 2.336 341 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 341 Y C 0.707 176.768 175.900 0.269 0.000 1.211 341 Y CA 0.163 58.190 58.100 -0.121 0.000 1.346 341 Y CB 0.442 38.677 38.460 -0.375 0.000 1.271 341 Y HN 0.343 nan 8.280 nan 0.000 0.538 342 A N 3.070 126.108 122.820 0.363 0.000 2.072 342 A HA 0.117 4.438 4.320 0.001 0.000 0.216 342 A C 0.350 178.301 177.584 0.611 0.000 1.156 342 A CA 0.166 52.509 52.037 0.510 0.000 0.701 342 A CB -0.207 18.928 19.000 0.225 0.000 0.816 342 A HN 0.693 nan 8.150 nan 0.000 0.458 343 L N 1.852 123.345 121.223 0.449 0.000 2.276 343 L HA 0.446 4.787 4.340 0.001 0.000 0.286 343 L C -2.630 174.359 176.870 0.199 0.000 1.024 343 L CA -2.181 52.812 54.840 0.256 0.000 0.826 343 L CB 1.664 43.813 42.059 0.150 0.000 1.211 343 L HN -0.068 nan 8.230 nan 0.000 0.422 344 P HA 0.371 nan 4.420 nan 0.000 0.291 344 P C -1.443 175.775 177.300 -0.137 0.000 1.378 344 P CA -0.281 62.722 63.100 -0.161 0.000 0.853 344 P CB 1.295 32.623 31.700 -0.622 0.000 1.002 345 A N 4.224 126.960 122.820 -0.140 0.000 2.335 345 A HA 0.504 4.824 4.320 0.001 0.000 0.304 345 A C -0.382 176.976 177.584 -0.377 0.000 1.118 345 A CA -0.705 51.178 52.037 -0.257 0.000 0.757 345 A CB 1.234 20.079 19.000 -0.259 0.000 1.188 345 A HN 0.289 nan 8.150 nan 0.000 0.460 346 V N 2.355 121.882 119.914 -0.646 0.000 2.488 346 V HA 0.415 4.536 4.120 0.001 0.000 0.277 346 V C 1.183 176.843 176.094 -0.723 0.000 1.046 346 V CA 0.754 62.613 62.300 -0.735 0.000 0.986 346 V CB 1.025 32.183 31.823 -1.108 0.000 0.989 346 V HN 1.117 nan 8.190 nan 0.000 0.475 347 A N 4.178 126.747 122.820 -0.419 0.000 2.288 347 A HA 0.146 4.467 4.320 0.001 0.000 0.216 347 A C 1.260 178.737 177.584 -0.178 0.000 1.199 347 A CA 0.418 52.284 52.037 -0.285 0.000 0.891 347 A CB -0.073 18.800 19.000 -0.211 0.000 0.923 347 A HN 0.838 nan 8.150 nan 0.000 0.500 348 N N -1.148 117.447 118.700 -0.176 0.000 2.197 348 N HA 0.252 4.992 4.740 0.001 0.000 0.228 348 N C -0.004 175.487 175.510 -0.033 0.000 1.212 348 N CA -0.135 52.868 53.050 -0.079 0.000 0.883 348 N CB -0.267 38.175 38.487 -0.074 0.000 1.107 348 N HN 0.334 nan 8.380 nan 0.000 0.519 349 M N 0.384 119.956 119.600 -0.046 0.000 2.369 349 M HA 0.397 4.878 4.480 0.001 0.000 0.291 349 M C -0.579 175.800 176.300 0.131 0.000 1.178 349 M CA -0.921 54.397 55.300 0.030 0.000 0.996 349 M CB 1.809 34.410 32.600 0.002 0.000 1.472 349 M HN 0.077 nan 8.290 nan 0.000 0.496 350 L N 2.007 123.347 121.223 0.195 0.000 2.356 350 L HA 0.551 4.891 4.340 0.001 0.000 0.277 350 L C -1.571 175.485 176.870 0.311 0.000 0.996 350 L CA -0.999 53.984 54.840 0.239 0.000 0.822 350 L CB 1.516 43.687 42.059 0.187 0.000 1.256 350 L HN 0.580 nan 8.230 nan 0.000 0.413 351 L N 4.906 126.310 121.223 0.301 0.000 2.265 351 L HA 0.459 4.799 4.340 0.001 0.000 0.288 351 L C -0.355 176.634 176.870 0.199 0.000 1.058 351 L CA 0.415 55.352 54.840 0.162 0.000 0.809 351 L CB 1.049 43.157 42.059 0.081 0.000 1.179 351 L HN 0.644 nan 8.230 nan 0.000 0.429 352 E N 4.673 124.958 120.200 0.141 0.000 2.166 352 E HA 0.500 4.850 4.350 0.001 0.000 0.275 352 E C -1.826 174.774 176.600 -0.001 0.000 0.941 352 E CA -0.448 56.030 56.400 0.130 0.000 0.784 352 E CB 1.949 31.806 29.700 0.261 0.000 1.115 352 E HN 0.527 nan 8.360 nan 0.000 0.399 353 V N 3.235 123.117 119.914 -0.053 0.000 2.697 353 V HA 0.464 4.584 4.120 0.001 0.000 0.300 353 V C 0.194 176.147 176.094 -0.235 0.000 1.115 353 V CA 0.523 62.673 62.300 -0.249 0.000 0.912 353 V CB 1.112 32.681 31.823 -0.424 0.000 1.024 353 V HN 0.879 nan 8.190 nan 0.000 0.431 354 G N 4.458 113.179 108.800 -0.131 0.000 2.341 354 G HA2 0.074 4.034 3.960 0.001 0.000 0.292 354 G HA3 0.074 4.034 3.960 0.001 0.000 0.292 354 G C 1.612 176.639 174.900 0.211 0.000 1.021 354 G CA 1.299 46.494 45.100 0.159 0.000 0.905 354 G HN 2.733 nan 8.290 nan 0.000 0.508 355 G N -2.029 106.789 108.800 0.030 0.000 2.225 355 G HA2 -0.251 3.710 3.960 0.001 0.000 0.254 355 G HA3 -0.251 3.710 3.960 0.001 0.000 0.254 355 G C 0.534 175.410 174.900 -0.039 0.000 0.988 355 G CA 0.583 45.666 45.100 -0.029 0.000 0.625 355 G HN 1.316 nan 8.290 nan 0.000 0.527 356 L N 0.587 121.774 121.223 -0.060 0.000 2.375 356 L HA 0.636 4.976 4.340 0.001 0.000 0.271 356 L C 0.359 177.126 176.870 -0.171 0.000 1.107 356 L CA -0.428 54.300 54.840 -0.187 0.000 0.806 356 L CB 1.121 42.994 42.059 -0.310 0.000 1.146 356 L HN 0.188 nan 8.230 nan 0.000 0.447 357 E N 2.032 122.069 120.200 -0.272 0.000 2.210 357 E HA 0.411 4.762 4.350 0.001 0.000 0.266 357 E C -1.562 174.872 176.600 -0.275 0.000 0.883 357 E CA -0.430 55.880 56.400 -0.150 0.000 0.761 357 E CB 2.000 31.636 29.700 -0.108 0.000 1.156 357 E HN 0.266 nan 8.360 nan 0.000 0.412 358 F N 3.750 123.701 119.950 0.002 0.000 2.359 358 F HA 0.267 4.794 4.527 0.000 0.000 0.370 358 F C -1.588 174.262 175.800 0.083 0.000 1.077 358 F CA -2.019 56.002 58.000 0.035 0.000 1.136 358 F CB 1.410 40.423 39.000 0.021 0.000 1.387 358 F HN 0.346 nan 8.300 nan 0.000 0.468 359 P HA 0.015 nan 4.420 nan 0.000 0.237 359 P C 0.005 177.417 177.300 0.186 0.000 1.178 359 P CA 0.561 63.758 63.100 0.163 0.000 0.766 359 P CB 0.482 32.244 31.700 0.104 0.000 0.876 360 A N 0.451 123.428 122.820 0.261 0.000 2.340 360 A HA 0.545 4.866 4.320 0.001 0.000 0.297 360 A C -0.003 177.808 177.584 0.377 0.000 1.195 360 A CA -0.434 51.770 52.037 0.279 0.000 0.769 360 A CB 0.258 19.407 19.000 0.247 0.000 1.163 360 A HN 0.304 nan 8.150 nan 0.000 0.472 361 C N 0.868 120.330 119.300 0.271 0.000 3.079 361 C HA 0.454 4.915 4.460 0.001 0.000 0.246 361 C C -2.917 172.155 174.990 0.137 0.000 1.025 361 C CA -1.586 57.560 59.018 0.214 0.000 1.081 361 C CB -0.413 27.445 27.740 0.197 0.000 1.757 361 C HN 0.571 nan 8.230 nan 0.000 0.646 362 P HA 0.367 nan 4.420 nan 0.000 0.268 362 P C -0.540 176.740 177.300 -0.033 0.000 1.205 362 P CA 0.890 63.912 63.100 -0.130 0.000 0.771 362 P CB 0.519 32.122 31.700 -0.161 0.000 0.858 363 F N 0.172 120.018 119.950 -0.172 0.000 2.650 363 F HA 0.691 5.219 4.527 0.001 0.000 0.320 363 F C -0.707 174.984 175.800 -0.182 0.000 1.091 363 F CA -1.207 56.703 58.000 -0.149 0.000 0.962 363 F CB 1.606 40.377 39.000 -0.382 0.000 1.363 363 F HN 0.344 nan 8.300 nan 0.000 0.482 364 N N -0.150 118.651 118.700 0.168 0.000 2.329 364 N HA 0.666 5.407 4.740 0.001 0.000 0.282 364 N C -1.125 174.341 175.510 -0.072 0.000 1.198 364 N CA -0.443 52.625 53.050 0.031 0.000 0.790 364 N CB 2.102 40.639 38.487 0.084 0.000 1.579 364 N HN 1.054 nan 8.380 nan 0.000 0.475 365 G N -0.366 108.340 108.800 -0.158 0.000 3.286 365 G HA2 0.691 4.652 3.960 0.001 0.000 0.166 365 G HA3 0.691 4.652 3.960 0.001 0.000 0.166 365 G C -1.489 173.329 174.900 -0.138 0.000 1.155 365 G CA -0.689 44.216 45.100 -0.325 0.000 0.871 365 G HN 0.714 nan 8.290 nan 0.000 0.637 366 W N -1.886 119.395 121.300 -0.032 0.000 2.992 366 W HA 0.793 5.453 4.660 0.001 0.000 0.342 366 W C -1.413 175.056 176.519 -0.083 0.000 1.176 366 W CA -2.322 54.997 57.345 -0.043 0.000 1.118 366 W CB 0.164 29.657 29.460 0.055 0.000 1.457 366 W HN 0.432 nan 8.180 nan 0.000 0.573 367 Y N 2.328 122.811 120.300 0.306 0.000 2.426 367 Y HA 0.105 4.655 4.550 0.000 0.000 0.344 367 Y C 1.479 177.455 175.900 0.127 0.000 1.256 367 Y CA -0.070 58.084 58.100 0.089 0.000 1.451 367 Y CB 0.297 38.665 38.460 -0.154 0.000 1.342 367 Y HN 0.050 nan 8.280 nan 0.000 0.600 415 A N 0.092 122.935 122.820 0.038 0.000 2.066 415 A HA 0.053 4.373 4.320 0.001 0.000 0.218 415 A C 1.781 179.439 177.584 0.123 0.000 1.157 415 A CA 1.919 54.007 52.037 0.084 0.000 0.670 415 A CB -0.274 18.765 19.000 0.065 0.000 0.804 415 A HN 0.901 nan 8.150 nan 0.000 0.453 416 V N 0.053 120.012 119.914 0.075 0.000 2.358 416 V HA -0.198 3.922 4.120 0.001 0.000 0.246 416 V C 2.432 178.610 176.094 0.140 0.000 1.047 416 V CA 1.550 63.914 62.300 0.108 0.000 1.035 416 V CB -0.704 31.101 31.823 -0.029 0.000 0.658 416 V HN 0.590 nan 8.190 nan 0.000 0.452 417 L N 0.180 121.437 121.223 0.057 0.000 2.079 417 L HA -0.232 4.108 4.340 0.001 0.000 0.210 417 L C 2.414 179.362 176.870 0.130 0.000 1.081 417 L CA 2.671 57.541 54.840 0.050 0.000 0.752 417 L CB -1.117 40.960 42.059 0.030 0.000 0.896 417 L HN 0.579 nan 8.230 nan 0.000 0.433 418 H N -1.192 117.915 119.070 0.062 0.000 2.415 418 H HA -0.003 4.553 4.556 0.001 0.000 0.297 418 H C 2.232 177.606 175.328 0.077 0.000 1.048 418 H CA 1.551 57.634 56.048 0.058 0.000 1.365 418 H CB 0.282 30.065 29.762 0.035 0.000 1.421 418 H HN 0.208 nan 8.280 nan 0.000 0.533 419 S N -0.375 115.343 115.700 0.030 0.000 2.387 419 S HA -0.067 4.403 4.470 0.001 0.000 0.226 419 S C 1.701 176.262 174.600 -0.065 0.000 1.026 419 S CA 0.982 59.150 58.200 -0.054 0.000 0.972 419 S CB -0.314 62.908 63.200 0.037 0.000 0.814 419 S HN 0.315 nan 8.310 nan 0.000 0.477 420 F N 2.026 121.922 119.950 -0.089 0.000 2.163 420 F HA -0.040 4.487 4.527 0.001 0.000 0.297 420 F C 2.665 178.421 175.800 -0.074 0.000 1.094 420 F CA 1.038 59.002 58.000 -0.059 0.000 1.290 420 F CB -0.471 38.510 39.000 -0.033 0.000 1.017 420 F HN 0.185 nan 8.300 nan 0.000 0.483 421 Q N -0.123 119.733 119.800 0.093 0.000 2.119 421 Q HA -0.210 4.130 4.340 0.001 0.000 0.201 421 Q C 2.167 178.125 176.000 -0.070 0.000 0.972 421 Q CA 1.340 57.151 55.803 0.013 0.000 0.847 421 Q CB -0.230 28.516 28.738 0.013 0.000 0.903 421 Q HN 0.338 nan 8.270 nan 0.000 0.433 422 K N 0.815 121.105 120.400 -0.184 0.000 2.211 422 K HA -0.145 4.176 4.320 0.001 0.000 0.203 422 K C 1.369 177.892 176.600 -0.129 0.000 1.050 422 K CA 1.061 57.221 56.287 -0.212 0.000 0.945 422 K CB 0.244 32.496 32.500 -0.414 0.000 0.732 422 K HN 0.187 nan 8.250 nan 0.000 0.451 423 Q N 0.091 119.818 119.800 -0.122 0.000 2.247 423 Q HA 0.114 4.454 4.340 0.001 0.000 0.204 423 Q C -0.603 175.354 176.000 -0.071 0.000 0.872 423 Q CA -0.226 55.514 55.803 -0.104 0.000 0.951 423 Q CB 0.665 29.312 28.738 -0.152 0.000 1.099 423 Q HN 0.274 nan 8.270 nan 0.000 0.501 424 N N 0.007 118.680 118.700 -0.045 0.000 2.758 424 N HA -0.132 4.608 4.740 0.001 0.000 0.248 424 N C -1.308 174.199 175.510 -0.004 0.000 1.076 424 N CA 0.528 53.566 53.050 -0.020 0.000 0.696 424 N CB -1.491 36.981 38.487 -0.025 0.000 0.979 424 N HN 0.020 nan 8.380 nan 0.000 0.550 425 V N 0.787 120.717 119.914 0.026 0.000 2.398 425 V HA 0.269 4.389 4.120 0.001 0.000 0.286 425 V C 0.932 177.135 176.094 0.181 0.000 1.026 425 V CA -0.577 61.781 62.300 0.097 0.000 0.868 425 V CB 1.955 33.818 31.823 0.067 0.000 0.982 425 V HN 0.178 nan 8.190 nan 0.000 0.443 426 T N 7.260 121.861 114.554 0.078 0.000 2.867 426 T HA 0.349 4.700 4.350 0.001 0.000 0.297 426 T C 0.036 174.737 174.700 0.001 0.000 0.989 426 T CA 0.615 62.656 62.100 -0.098 0.000 1.159 426 T CB -0.234 68.408 68.868 -0.376 0.000 0.928 426 T HN 0.640 nan 8.240 nan 0.000 0.538 427 I N 0.103 120.623 120.570 -0.084 0.000 3.206 427 I HA 0.679 4.849 4.170 0.001 0.000 0.313 427 I C -0.095 175.978 176.117 -0.072 0.000 1.103 427 I CA -1.713 59.576 61.300 -0.019 0.000 0.985 427 I CB 1.863 39.819 38.000 -0.073 0.000 1.240 427 I HN 0.343 nan 8.210 nan 0.000 0.464 428 M N 3.855 123.550 119.600 0.158 0.000 3.586 428 M HA 0.212 4.693 4.480 0.001 0.000 0.225 428 M C -0.708 175.605 176.300 0.020 0.000 1.428 428 M CA -0.361 55.055 55.300 0.192 0.000 1.613 428 M CB -1.653 31.147 32.600 0.334 0.000 1.063 428 M HN 0.690 nan 8.290 nan 0.000 0.593 429 D N -1.406 118.977 120.400 -0.029 0.000 2.451 429 D HA 0.107 4.748 4.640 0.001 0.000 0.259 429 D C 0.717 176.985 176.300 -0.053 0.000 1.201 429 D CA -0.042 53.914 54.000 -0.073 0.000 1.028 429 D CB 0.306 41.107 40.800 0.001 0.000 1.095 429 D HN 0.501 nan 8.370 nan 0.000 0.539 430 H N -2.055 117.053 119.070 0.063 0.000 2.387 430 H HA -0.163 4.393 4.556 0.001 0.000 0.299 430 H C 1.823 177.199 175.328 0.079 0.000 1.099 430 H CA 1.995 58.079 56.048 0.059 0.000 1.315 430 H CB -0.136 29.657 29.762 0.051 0.000 1.380 430 H HN 0.553 nan 8.280 nan 0.000 0.513 431 H N 0.076 119.217 119.070 0.118 0.000 2.319 431 H HA -0.129 4.427 4.556 0.000 0.000 0.299 431 H C 1.537 176.884 175.328 0.033 0.000 1.092 431 H CA 1.812 57.896 56.048 0.061 0.000 1.302 431 H CB 0.119 29.898 29.762 0.028 0.000 1.373 431 H HN 0.295 nan 8.280 nan 0.000 0.497 432 T N 0.882 115.322 114.554 -0.189 0.000 2.821 432 T HA -0.045 4.305 4.350 0.001 0.000 0.267 432 T C 2.245 176.900 174.700 -0.075 0.000 1.046 432 T CA 1.011 62.942 62.100 -0.281 0.000 1.139 432 T CB -0.518 68.179 68.868 -0.284 0.000 0.871 432 T HN 0.515 nan 8.240 nan 0.000 0.454 433 A N 1.068 123.908 122.820 0.034 0.000 1.883 433 A HA -0.139 4.181 4.320 0.001 0.000 0.217 433 A C 2.575 180.227 177.584 0.113 0.000 1.186 433 A CA 2.254 54.358 52.037 0.111 0.000 0.624 433 A CB -1.083 17.970 19.000 0.088 0.000 0.822 433 A HN 0.452 nan 8.150 nan 0.000 0.444 434 S N -1.048 114.693 115.700 0.070 0.000 2.357 434 S HA -0.175 4.295 4.470 0.001 0.000 0.221 434 S C 2.080 176.736 174.600 0.093 0.000 1.031 434 S CA 1.523 59.780 58.200 0.094 0.000 0.982 434 S CB -0.326 62.924 63.200 0.083 0.000 0.853 434 S HN 0.684 nan 8.310 nan 0.000 0.458 435 E N 0.477 120.653 120.200 -0.041 0.000 2.072 435 E HA -0.125 4.226 4.350 0.001 0.000 0.191 435 E C 2.082 178.689 176.600 0.012 0.000 0.985 435 E CA 1.512 57.872 56.400 -0.067 0.000 0.801 435 E CB -0.244 29.297 29.700 -0.266 0.000 0.750 435 E HN 0.703 nan 8.360 nan 0.000 0.452 436 S N -0.065 115.671 115.700 0.060 0.000 2.383 436 S HA -0.158 4.313 4.470 0.001 0.000 0.227 436 S C 1.905 176.598 174.600 0.154 0.000 1.026 436 S CA 0.743 59.038 58.200 0.157 0.000 0.981 436 S CB -0.634 62.774 63.200 0.348 0.000 0.818 436 S HN 0.409 nan 8.310 nan 0.000 0.472 437 F N 1.883 121.858 119.950 0.043 0.000 2.186 437 F HA 0.087 4.615 4.527 0.001 0.000 0.299 437 F C 2.303 178.127 175.800 0.041 0.000 1.090 437 F CA 1.455 59.476 58.000 0.036 0.000 1.307 437 F CB -0.412 38.602 39.000 0.023 0.000 1.019 437 F HN 0.241 nan 8.300 nan 0.000 0.489 438 M N 0.821 120.477 119.600 0.092 0.000 2.086 438 M HA -0.185 4.296 4.480 0.001 0.000 0.261 438 M C 2.019 178.257 176.300 -0.103 0.000 1.067 438 M CA 1.930 57.223 55.300 -0.011 0.000 1.116 438 M CB -0.457 32.172 32.600 0.048 0.000 1.348 438 M HN -0.005 nan 8.290 nan 0.000 0.407 439 K N -1.457 118.909 120.400 -0.056 0.000 2.057 439 K HA -0.233 4.088 4.320 0.001 0.000 0.207 439 K C 2.134 178.654 176.600 -0.133 0.000 1.049 439 K CA 1.778 58.026 56.287 -0.066 0.000 0.931 439 K CB -0.588 31.907 32.500 -0.008 0.000 0.714 439 K HN 0.511 nan 8.250 nan 0.000 0.440 440 H N 0.535 119.438 119.070 -0.279 0.000 2.319 440 H HA -0.138 4.418 4.556 0.000 0.000 0.297 440 H C 1.909 176.948 175.328 -0.482 0.000 1.097 440 H CA 1.996 57.783 56.048 -0.435 0.000 1.285 440 H CB -0.020 29.406 29.762 -0.560 0.000 1.368 440 H HN -0.017 nan 8.280 nan 0.000 0.495 441 M N 0.397 119.624 119.600 -0.621 0.000 2.296 441 M HA -0.079 4.401 4.480 0.001 0.000 0.265 441 M C 1.907 177.976 176.300 -0.384 0.000 1.064 441 M CA 1.441 56.380 55.300 -0.602 0.000 1.109 441 M CB -0.135 32.162 32.600 -0.505 0.000 1.396 441 M HN 0.444 nan 8.290 nan 0.000 0.430 442 Q N -0.968 118.660 119.800 -0.287 0.000 2.245 442 Q HA -0.027 4.313 4.340 0.001 0.000 0.201 442 Q C 1.280 177.163 176.000 -0.196 0.000 0.955 442 Q CA 0.730 56.419 55.803 -0.190 0.000 0.870 442 Q CB -0.123 28.540 28.738 -0.126 0.000 0.945 442 Q HN 0.457 nan 8.270 nan 0.000 0.461 443 N N 1.164 119.706 118.700 -0.264 0.000 2.585 443 N HA -0.157 4.583 4.740 0.001 0.000 0.188 443 N C 1.061 176.437 175.510 -0.224 0.000 1.102 443 N CA 0.776 53.686 53.050 -0.233 0.000 0.920 443 N CB 0.055 38.371 38.487 -0.285 0.000 0.963 443 N HN 0.402 nan 8.380 nan 0.000 0.447 444 E N -0.581 119.468 120.200 -0.252 0.000 2.481 444 E HA -0.055 4.295 4.350 0.001 0.000 0.195 444 E C 0.470 177.003 176.600 -0.111 0.000 1.047 444 E CA -0.124 56.166 56.400 -0.183 0.000 0.867 444 E CB 0.119 29.696 29.700 -0.204 0.000 0.858 444 E HN 0.414 nan 8.360 nan 0.000 0.513 479 L N 2.992 124.088 121.223 -0.211 0.000 2.350 479 L HA 0.810 5.150 4.340 0.001 0.000 0.275 479 L C 0.311 177.128 176.870 -0.090 0.000 1.099 479 L CA 0.172 54.932 54.840 -0.133 0.000 0.808 479 L CB 1.725 43.724 42.059 -0.100 0.000 1.149 479 L HN 0.775 nan 8.230 nan 0.000 0.442 480 S N 3.390 119.101 115.700 0.019 0.000 2.543 480 S HA 0.544 5.015 4.470 0.001 0.000 0.273 480 S C -2.689 171.949 174.600 0.064 0.000 1.152 480 S CA -1.007 57.229 58.200 0.059 0.000 0.910 480 S CB 1.975 65.225 63.200 0.084 0.000 1.105 480 S HN 0.224 nan 8.310 nan 0.000 0.465 481 P HA 0.499 nan 4.420 nan 0.000 0.271 481 P C -1.310 175.945 177.300 -0.076 0.000 1.233 481 P CA -0.114 62.936 63.100 -0.083 0.000 0.789 481 P CB 0.229 31.804 31.700 -0.208 0.000 0.951 482 F N 0.337 120.061 119.950 -0.377 0.000 2.665 482 F HA 0.385 4.912 4.527 0.001 0.000 0.308 482 F C -1.577 173.867 175.800 -0.593 0.000 1.112 482 F CA -0.756 56.950 58.000 -0.490 0.000 0.972 482 F CB 1.103 39.813 39.000 -0.483 0.000 1.295 482 F HN 0.158 nan 8.300 nan 0.000 0.440 483 Y N 4.594 124.396 120.300 -0.830 0.000 2.350 483 Y HA 0.424 4.975 4.550 0.001 0.000 0.340 483 Y C -0.824 174.707 175.900 -0.615 0.000 1.006 483 Y CA -0.504 57.266 58.100 -0.550 0.000 1.166 483 Y CB 0.375 38.520 38.460 -0.525 0.000 1.168 483 Y HN 0.375 nan 8.280 nan 0.000 0.502 484 Y N 1.650 121.962 120.300 0.020 0.000 2.419 484 Y HA 0.387 4.937 4.550 0.000 0.000 0.328 484 Y C -0.369 175.475 175.900 -0.094 0.000 1.162 484 Y CA -1.178 56.958 58.100 0.059 0.000 1.174 484 Y CB 0.859 39.410 38.460 0.152 0.000 1.228 484 Y HN 0.458 nan 8.280 nan 0.000 0.473 485 Y N 0.895 121.361 120.300 0.277 0.000 2.299 485 Y HA 0.315 4.865 4.550 0.001 0.000 0.335 485 Y C 0.249 176.215 175.900 0.110 0.000 1.287 485 Y CA -0.392 57.794 58.100 0.144 0.000 1.424 485 Y CB 0.586 39.103 38.460 0.095 0.000 1.326 485 Y HN 0.441 nan 8.280 nan 0.000 0.567 486 Q N 0.571 120.485 119.800 0.189 0.000 2.496 486 Q HA 0.540 4.880 4.340 0.001 0.000 0.286 486 Q C -1.244 174.730 176.000 -0.042 0.000 1.103 486 Q CA -1.149 54.682 55.803 0.047 0.000 0.813 486 Q CB 2.580 31.313 28.738 -0.009 0.000 1.444 486 Q HN 0.517 nan 8.270 nan 0.000 0.443 487 I N 1.534 122.036 120.570 -0.113 0.000 2.474 487 I HA 0.039 4.209 4.170 0.001 0.000 0.287 487 I C 0.042 175.938 176.117 -0.368 0.000 1.048 487 I CA -0.096 61.082 61.300 -0.203 0.000 1.383 487 I CB 0.649 38.541 38.000 -0.180 0.000 1.412 487 I HN 0.468 nan 8.210 nan 0.000 0.531 488 E N 8.486 128.362 120.200 -0.540 0.000 2.558 488 E HA -0.070 4.281 4.350 0.001 0.000 0.255 488 E C -1.446 174.510 176.600 -1.072 0.000 0.968 488 E CA -0.705 55.086 56.400 -1.014 0.000 0.939 488 E CB 0.318 29.062 29.700 -1.593 0.000 0.921 488 E HN 0.396 nan 8.360 nan 0.000 0.477 489 P HA -0.169 nan 4.420 nan 0.000 0.220 489 P C 0.665 177.379 177.300 -0.977 0.000 1.148 489 P CA 1.115 63.609 63.100 -1.009 0.000 0.803 489 P CB -0.064 30.792 31.700 -1.406 0.000 0.782 490 W N 1.138 121.930 121.300 -0.847 0.000 2.595 490 W HA 0.153 4.813 4.660 0.001 0.000 0.257 490 W C 1.464 177.973 176.519 -0.017 0.000 1.267 490 W CA 0.462 57.632 57.345 -0.292 0.000 1.300 490 W CB -1.288 28.212 29.460 0.067 0.000 1.120 490 W HN -0.144 nan 8.180 nan 0.000 0.618 491 K N 0.409 120.624 120.400 -0.308 0.000 2.400 491 K HA 0.059 4.379 4.320 0.001 0.000 0.194 491 K C 1.541 178.091 176.600 -0.083 0.000 1.033 491 K CA 1.500 57.707 56.287 -0.133 0.000 1.021 491 K CB -0.034 32.311 32.500 -0.258 0.000 0.808 491 K HN 0.345 nan 8.250 nan 0.000 0.505 492 T N -3.413 111.062 114.554 -0.131 0.000 2.975 492 T HA 0.030 4.380 4.350 0.001 0.000 0.261 492 T C 0.261 174.942 174.700 -0.033 0.000 0.984 492 T CA -0.363 61.686 62.100 -0.086 0.000 0.911 492 T CB -0.195 68.594 68.868 -0.133 0.000 1.127 492 T HN 0.075 nan 8.240 nan 0.000 0.514 493 H N 1.536 120.537 119.070 -0.115 0.000 2.803 493 H HA 0.484 5.040 4.556 0.001 0.000 0.330 493 H C -0.377 174.893 175.328 -0.096 0.000 1.057 493 H CA -0.929 55.040 56.048 -0.131 0.000 1.458 493 H CB 0.159 29.832 29.762 -0.148 0.000 1.470 493 H HN 0.280 nan 8.280 nan 0.000 0.560 494 I N 6.285 126.443 120.570 -0.687 0.000 2.291 494 I HA 0.040 4.210 4.170 0.001 0.000 0.290 494 I C -0.316 175.376 176.117 -0.709 0.000 1.050 494 I CA -0.461 60.561 61.300 -0.463 0.000 1.245 494 I CB 0.248 38.098 38.000 -0.250 0.000 1.405 494 I HN 0.536 nan 8.210 nan 0.000 0.478 495 W N 5.775 126.903 121.300 -0.288 0.000 2.210 495 W HA 0.101 4.761 4.660 0.000 0.000 0.330 495 W C 1.534 178.017 176.519 -0.059 0.000 1.334 495 W CA -0.239 57.058 57.345 -0.079 0.000 1.227 495 W CB 0.474 29.977 29.460 0.072 0.000 1.178 495 W HN 0.526 nan 8.180 nan 0.000 0.560 496 Q N 0.537 120.447 119.800 0.182 0.000 2.396 496 Q HA 0.159 4.499 4.340 0.001 0.000 0.209 496 Q C 0.279 176.355 176.000 0.128 0.000 0.906 496 Q CA 0.344 56.207 55.803 0.099 0.000 0.927 496 Q CB 0.482 29.247 28.738 0.045 0.000 1.069 496 Q HN 0.545 nan 8.270 nan 0.000 0.523 497 N N 0.000 118.823 118.700 0.204 0.000 1.763 497 N HA 0.000 4.740 4.740 0.001 0.000 0.220 497 N CA 0.000 53.135 53.050 0.142 0.000 0.885 497 N CB 0.000 38.540 38.487 0.088 0.000 1.341 497 N HN 0.000 nan 8.380 nan 0.000 0.667