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 2ort_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 TMEXXXXXWX XELGLKWYAL PAVANMLLEV GGLEFPACPF DATA SEQUENCE NGWYMGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXN DATA SEQUENCE VAVLHSFQKQ NVTIMDHHTA SESFMKHMQN EYXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVLSPFY YYQIEPWKTH IWQNE 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 0.009 0.000 1.302 115 N N 0.251 118.954 118.700 0.005 0.000 2.696 115 N HA 0.471 5.211 4.740 0.001 0.000 0.308 115 N C -2.711 172.801 175.510 0.003 0.000 1.915 115 N CA -1.114 51.939 53.050 0.004 0.000 0.906 115 N CB 0.110 38.599 38.487 0.003 0.000 1.284 115 N HN 0.329 nan 8.380 nan 0.000 0.488 116 P HA 0.068 nan 4.420 nan 0.000 0.270 116 P C -0.436 176.869 177.300 0.007 0.000 1.223 116 P CA -0.151 62.954 63.100 0.008 0.000 0.785 116 P CB 0.704 32.415 31.700 0.018 0.000 0.923 117 K N -0.688 119.712 120.400 0.001 0.000 2.123 117 K HA 0.535 4.856 4.320 0.001 0.000 0.248 117 K C -0.051 176.574 176.600 0.042 0.000 0.969 117 K CA -0.806 55.485 56.287 0.006 0.000 0.882 117 K CB 1.218 33.702 32.500 -0.028 0.000 1.080 117 K HN 0.248 nan 8.250 nan 0.000 0.441 118 S N 1.399 117.138 115.700 0.064 0.000 2.549 118 S HA 0.091 4.561 4.470 0.001 0.000 0.283 118 S C 0.754 175.481 174.600 0.212 0.000 1.320 118 S CA -0.695 57.571 58.200 0.109 0.000 1.058 118 S CB -0.104 63.145 63.200 0.082 0.000 0.882 118 S HN 0.618 nan 8.310 nan 0.000 0.498 119 L N 4.024 125.404 121.223 0.261 0.000 2.591 119 L HA 0.158 4.498 4.340 0.001 0.000 0.228 119 L C 0.624 177.842 176.870 0.580 0.000 1.133 119 L CA 0.124 55.221 54.840 0.428 0.000 0.880 119 L CB -0.165 42.165 42.059 0.452 0.000 1.033 119 L HN 0.547 nan 8.230 nan 0.000 0.450 120 T N -0.045 114.744 114.554 0.393 0.000 2.824 120 T HA 0.464 4.815 4.350 0.001 0.000 0.280 120 T C -0.407 174.357 174.700 0.106 0.000 0.995 120 T CA -0.465 61.809 62.100 0.290 0.000 1.009 120 T CB 2.197 71.157 68.868 0.153 0.000 0.955 120 T HN -0.053 nan 8.240 nan 0.000 0.452 121 R N 1.596 122.094 120.500 -0.004 0.000 2.409 121 R HA 0.637 4.977 4.340 0.001 0.000 0.313 121 R C 0.276 176.510 176.300 -0.110 0.000 0.953 121 R CA -0.373 55.596 56.100 -0.220 0.000 0.849 121 R CB 0.604 30.598 30.300 -0.509 0.000 1.171 121 R HN 0.808 nan 8.270 nan 0.000 0.458 122 G N 3.296 112.034 108.800 -0.104 0.000 2.525 122 G HA2 0.455 4.415 3.960 0.001 0.000 0.287 122 G HA3 0.455 4.415 3.960 0.001 0.000 0.287 122 G C -2.159 172.692 174.900 -0.081 0.000 1.350 122 G CA -1.250 43.802 45.100 -0.080 0.000 1.039 122 G HN 0.519 nan 8.290 nan 0.000 0.513 123 P HA 0.360 nan 4.420 nan 0.000 0.272 123 P C -0.376 176.891 177.300 -0.056 0.000 1.240 123 P CA -0.201 62.861 63.100 -0.063 0.000 0.791 123 P CB 0.735 32.396 31.700 -0.065 0.000 0.978 124 R N 0.917 121.389 120.500 -0.046 0.000 2.854 124 R HA 0.307 4.647 4.340 0.001 0.000 0.271 124 R C 0.084 176.367 176.300 -0.029 0.000 0.996 124 R CA -0.577 55.501 56.100 -0.038 0.000 0.961 124 R CB 1.296 31.575 30.300 -0.036 0.000 1.182 124 R HN 0.516 nan 8.270 nan 0.000 0.479 125 D N 0.528 120.914 120.400 -0.023 0.000 2.469 125 D HA 0.035 4.675 4.640 0.001 0.000 0.213 125 D C -0.247 176.050 176.300 -0.004 0.000 1.135 125 D CA -0.006 53.983 54.000 -0.018 0.000 0.834 125 D CB 0.661 41.448 40.800 -0.021 0.000 1.009 125 D HN 0.363 nan 8.370 nan 0.000 0.507 126 K N 0.011 120.410 120.400 -0.002 0.000 2.556 126 K HA 0.492 4.812 4.320 0.001 0.000 0.274 126 K C -3.487 173.117 176.600 0.005 0.000 0.966 126 K CA -1.723 54.568 56.287 0.007 0.000 0.865 126 K CB 0.941 33.444 32.500 0.005 0.000 1.444 126 K HN -0.333 nan 8.250 nan 0.000 0.433 127 P HA 0.060 nan 4.420 nan 0.000 0.268 127 P C -0.565 176.739 177.300 0.006 0.000 1.208 127 P CA 0.097 63.201 63.100 0.007 0.000 0.777 127 P CB 0.191 31.899 31.700 0.014 0.000 0.875 128 T N 4.610 119.166 114.554 0.002 0.000 2.902 128 T HA 0.134 4.484 4.350 0.001 0.000 0.301 128 T C -1.948 172.770 174.700 0.029 0.000 1.012 128 T CA -0.578 61.529 62.100 0.012 0.000 1.151 128 T CB -0.666 68.210 68.868 0.014 0.000 0.946 128 T HN 0.379 nan 8.240 nan 0.000 0.542 129 P HA 0.099 nan 4.420 nan 0.000 0.268 129 P C 0.985 178.312 177.300 0.044 0.000 1.204 129 P CA -0.175 62.944 63.100 0.032 0.000 0.768 129 P CB 0.641 32.357 31.700 0.026 0.000 0.842 130 L N 2.162 123.409 121.223 0.039 0.000 2.127 130 L HA -0.198 4.142 4.340 0.001 0.000 0.211 130 L C 2.440 179.333 176.870 0.038 0.000 1.089 130 L CA 1.642 56.507 54.840 0.043 0.000 0.757 130 L CB -0.937 41.142 42.059 0.032 0.000 0.899 130 L HN 0.489 nan 8.230 nan 0.000 0.434 131 E N 0.653 120.870 120.200 0.027 0.000 2.268 131 E HA -0.274 4.077 4.350 0.001 0.000 0.195 131 E C 1.698 178.310 176.600 0.021 0.000 0.995 131 E CA 1.289 57.699 56.400 0.016 0.000 0.836 131 E CB -0.150 29.556 29.700 0.010 0.000 0.763 131 E HN 0.658 nan 8.360 nan 0.000 0.491 132 E N 0.323 120.554 120.200 0.051 0.000 2.102 132 E HA -0.063 4.287 4.350 0.001 0.000 0.190 132 E C 2.147 178.856 176.600 0.182 0.000 0.971 132 E CA 0.107 56.565 56.400 0.096 0.000 0.821 132 E CB 0.093 29.861 29.700 0.113 0.000 0.777 132 E HN 0.187 nan 8.360 nan 0.000 0.460 133 L N 1.107 122.423 121.223 0.157 0.000 2.056 133 L HA -0.103 4.237 4.340 0.001 0.000 0.207 133 L C 2.226 179.192 176.870 0.160 0.000 1.078 133 L CA 1.214 56.172 54.840 0.197 0.000 0.749 133 L CB -0.577 41.572 42.059 0.151 0.000 0.901 133 L HN 0.250 nan 8.230 nan 0.000 0.433 134 L N 0.215 121.481 121.223 0.071 0.000 2.017 134 L HA -0.061 4.279 4.340 0.001 0.000 0.208 134 L C -0.525 176.349 176.870 0.005 0.000 1.073 134 L CA 1.973 56.823 54.840 0.016 0.000 0.745 134 L CB -1.849 40.208 42.059 -0.004 0.000 0.894 134 L HN 0.174 nan 8.230 nan 0.000 0.432 135 P HA -0.153 nan 4.420 nan 0.000 0.215 135 P C 1.328 178.590 177.300 -0.064 0.000 1.153 135 P CA 1.570 64.616 63.100 -0.090 0.000 0.853 135 P CB -0.230 31.357 31.700 -0.190 0.000 0.788 136 H N -0.558 118.556 119.070 0.074 0.000 2.326 136 H HA 0.018 4.574 4.556 0.001 0.000 0.301 136 H C 1.997 177.425 175.328 0.166 0.000 1.081 136 H CA 1.648 57.763 56.048 0.111 0.000 1.334 136 H CB -0.937 28.886 29.762 0.101 0.000 1.385 136 H HN 0.045 nan 8.280 nan 0.000 0.504 137 A N 1.429 124.405 122.820 0.260 0.000 1.883 137 A HA -0.156 4.165 4.320 0.001 0.000 0.217 137 A C 2.692 180.381 177.584 0.175 0.000 1.186 137 A CA 1.545 53.693 52.037 0.185 0.000 0.624 137 A CB -0.936 17.941 19.000 -0.205 0.000 0.822 137 A HN 0.302 nan 8.150 nan 0.000 0.444 138 I N -0.828 119.799 120.570 0.095 0.000 2.208 138 I HA -0.279 3.891 4.170 0.001 0.000 0.245 138 I C 2.599 178.810 176.117 0.156 0.000 1.097 138 I CA 1.923 63.283 61.300 0.100 0.000 1.363 138 I CB -0.379 37.651 38.000 0.050 0.000 1.051 138 I HN 0.553 nan 8.210 nan 0.000 0.413 139 E N 0.794 121.096 120.200 0.169 0.000 2.077 139 E HA -0.273 4.078 4.350 0.001 0.000 0.193 139 E C 2.152 178.897 176.600 0.243 0.000 0.989 139 E CA 1.312 57.821 56.400 0.181 0.000 0.800 139 E CB -0.114 29.688 29.700 0.171 0.000 0.746 139 E HN 0.414 nan 8.360 nan 0.000 0.452 140 F N 1.269 121.323 119.950 0.173 0.000 2.113 140 F HA -0.176 4.351 4.527 0.000 0.000 0.297 140 F C 1.846 177.773 175.800 0.211 0.000 1.103 140 F CA 1.016 59.137 58.000 0.202 0.000 1.248 140 F CB -0.216 38.916 39.000 0.219 0.000 0.999 140 F HN 0.026 nan 8.300 nan 0.000 0.475 141 I N 1.239 121.803 120.570 -0.010 0.000 2.194 141 I HA -0.375 3.795 4.170 0.001 0.000 0.246 141 I C 2.445 178.516 176.117 -0.077 0.000 1.093 141 I CA 1.768 63.037 61.300 -0.051 0.000 1.355 141 I CB -1.824 36.285 38.000 0.181 0.000 1.046 141 I HN 0.431 nan 8.210 nan 0.000 0.413 142 N N 0.833 119.546 118.700 0.022 0.000 2.084 142 N HA -0.265 4.475 4.740 0.001 0.000 0.190 142 N C 1.965 177.426 175.510 -0.081 0.000 1.030 142 N CA 1.502 54.551 53.050 -0.002 0.000 0.849 142 N CB -0.005 38.574 38.487 0.153 0.000 1.012 142 N HN 0.488 nan 8.380 nan 0.000 0.423 143 Q N -0.588 119.192 119.800 -0.032 0.000 2.096 143 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 143 Q C 2.018 177.921 176.000 -0.162 0.000 0.982 143 Q CA 1.544 57.354 55.803 0.011 0.000 0.850 143 Q CB -0.269 28.581 28.738 0.185 0.000 0.901 143 Q HN 0.509 nan 8.270 nan 0.000 0.422 144 Y N -0.076 119.856 120.300 -0.614 0.000 2.089 144 Y HA -0.281 4.269 4.550 0.001 0.000 0.282 144 Y C 1.610 176.982 175.900 -0.880 0.000 1.139 144 Y CA 1.962 59.355 58.100 -1.177 0.000 1.123 144 Y CB -0.714 37.001 38.460 -1.241 0.000 0.980 144 Y HN 0.181 nan 8.280 nan 0.000 0.493 145 Y N 0.097 120.040 120.300 -0.594 0.000 2.421 145 Y HA 0.007 4.557 4.550 0.001 0.000 0.292 145 Y C 2.607 178.336 175.900 -0.285 0.000 1.136 145 Y CA 1.134 58.968 58.100 -0.443 0.000 1.255 145 Y CB -0.817 37.269 38.460 -0.624 0.000 0.991 145 Y HN 0.260 nan 8.280 nan 0.000 0.552 146 G N -1.138 107.544 108.800 -0.196 0.000 2.509 146 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 146 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 146 G C 1.679 176.465 174.900 -0.189 0.000 1.124 146 G CA 0.992 46.029 45.100 -0.106 0.000 0.776 146 G HN 0.447 nan 8.290 nan 0.000 0.547 147 S N -0.426 115.006 115.700 -0.447 0.000 2.607 147 S HA 0.204 4.674 4.470 0.001 0.000 0.224 147 S C 1.109 175.299 174.600 -0.684 0.000 0.969 147 S CA -0.012 57.859 58.200 -0.548 0.000 0.927 147 S CB -0.388 62.352 63.200 -0.766 0.000 0.772 147 S HN 0.167 nan 8.310 nan 0.000 0.533 148 F N 0.971 120.787 119.950 -0.222 0.000 2.661 148 F HA 0.496 5.024 4.527 0.000 0.000 0.306 148 F C 1.387 177.144 175.800 -0.072 0.000 1.094 148 F CA -0.874 57.038 58.000 -0.148 0.000 1.254 148 F CB 0.130 39.029 39.000 -0.168 0.000 1.040 148 F HN -0.069 nan 8.300 nan 0.000 0.562 149 K N 0.382 120.815 120.400 0.054 0.000 2.844 149 K HA -0.387 3.933 4.320 0.001 0.000 0.177 149 K C 1.616 178.256 176.600 0.066 0.000 0.804 149 K CA 2.250 58.565 56.287 0.046 0.000 0.458 149 K CB -1.232 31.290 32.500 0.037 0.000 0.759 149 K HN 0.403 nan 8.250 nan 0.000 0.761 150 E N 1.371 121.607 120.200 0.059 0.000 2.400 150 E HA 0.179 4.529 4.350 0.001 0.000 0.195 150 E C 0.314 176.940 176.600 0.044 0.000 1.012 150 E CA 0.527 56.954 56.400 0.045 0.000 0.875 150 E CB 0.355 30.072 29.700 0.029 0.000 0.859 150 E HN 0.429 nan 8.360 nan 0.000 0.498 151 A N 1.113 123.968 122.820 0.058 0.000 2.322 151 A HA 0.293 4.614 4.320 0.001 0.000 0.269 151 A C 0.017 177.610 177.584 0.014 0.000 1.094 151 A CA -0.015 52.036 52.037 0.023 0.000 0.807 151 A CB 0.310 19.315 19.000 0.008 0.000 1.047 151 A HN 0.283 nan 8.150 nan 0.000 0.487 152 K N 0.360 120.738 120.400 -0.037 0.000 3.338 152 K HA -0.145 4.175 4.320 0.001 0.000 0.292 152 K C 0.607 177.180 176.600 -0.045 0.000 1.268 152 K CA 0.815 57.065 56.287 -0.063 0.000 0.853 152 K CB -1.953 30.481 32.500 -0.110 0.000 1.342 152 K HN 0.676 nan 8.250 nan 0.000 0.501 153 I N 0.799 121.353 120.570 -0.026 0.000 2.248 153 I HA -0.323 3.848 4.170 0.001 0.000 0.248 153 I C 2.171 178.227 176.117 -0.101 0.000 1.107 153 I CA 1.756 63.034 61.300 -0.036 0.000 1.373 153 I CB -0.185 37.791 38.000 -0.039 0.000 1.055 153 I HN 0.302 nan 8.210 nan 0.000 0.418 154 E N 0.465 120.605 120.200 -0.099 0.000 2.076 154 E HA -0.183 4.167 4.350 0.001 0.000 0.190 154 E C 2.067 178.582 176.600 -0.142 0.000 0.979 154 E CA 0.837 57.172 56.400 -0.108 0.000 0.807 154 E CB 0.014 29.668 29.700 -0.077 0.000 0.761 154 E HN 0.402 nan 8.360 nan 0.000 0.454 155 E N -0.137 119.965 120.200 -0.164 0.000 2.110 155 E HA -0.200 4.151 4.350 0.001 0.000 0.193 155 E C 1.772 178.077 176.600 -0.491 0.000 0.988 155 E CA 1.101 57.378 56.400 -0.204 0.000 0.804 155 E CB -0.165 29.480 29.700 -0.091 0.000 0.745 155 E HN 0.401 nan 8.360 nan 0.000 0.458 156 H N 0.152 118.695 119.070 -0.877 0.000 2.270 156 H HA -0.095 4.462 4.556 0.001 0.000 0.299 156 H C 2.007 177.041 175.328 -0.490 0.000 1.077 156 H CA 1.347 56.715 56.048 -1.133 0.000 1.294 156 H CB -0.040 29.331 29.762 -0.651 0.000 1.371 156 H HN 0.090 nan 8.280 nan 0.000 0.491 157 L N 0.362 121.424 121.223 -0.269 0.000 2.042 157 L HA -0.188 4.152 4.340 0.001 0.000 0.210 157 L C 3.063 179.857 176.870 -0.127 0.000 1.076 157 L CA 0.933 55.636 54.840 -0.227 0.000 0.749 157 L CB -0.563 41.374 42.059 -0.203 0.000 0.893 157 L HN 0.435 nan 8.230 nan 0.000 0.432 158 A N 0.120 122.869 122.820 -0.118 0.000 1.908 158 A HA -0.267 4.054 4.320 0.001 0.000 0.218 158 A C 2.348 179.916 177.584 -0.027 0.000 1.181 158 A CA 1.978 53.977 52.037 -0.064 0.000 0.627 158 A CB -0.486 18.481 19.000 -0.055 0.000 0.818 158 A HN 0.296 nan 8.150 nan 0.000 0.445 159 R N -0.006 120.479 120.500 -0.025 0.000 2.092 159 R HA 0.047 4.388 4.340 0.001 0.000 0.231 159 R C 1.880 178.218 176.300 0.063 0.000 1.119 159 R CA 1.382 57.525 56.100 0.071 0.000 0.970 159 R CB -0.838 29.582 30.300 0.201 0.000 0.864 159 R HN 0.520 nan 8.270 nan 0.000 0.440 160 L N 0.280 121.528 121.223 0.041 0.000 2.042 160 L HA -0.185 4.155 4.340 0.001 0.000 0.210 160 L C 2.568 179.431 176.870 -0.012 0.000 1.076 160 L CA 2.074 56.928 54.840 0.024 0.000 0.749 160 L CB -0.552 41.502 42.059 -0.008 0.000 0.893 160 L HN 0.426 nan 8.230 nan 0.000 0.432 161 E N 0.124 120.311 120.200 -0.021 0.000 2.072 161 E HA -0.227 4.123 4.350 0.001 0.000 0.191 161 E C 2.185 178.781 176.600 -0.007 0.000 0.985 161 E CA 1.135 57.523 56.400 -0.021 0.000 0.801 161 E CB 0.039 29.723 29.700 -0.026 0.000 0.750 161 E HN 0.461 nan 8.360 nan 0.000 0.452 162 A N 0.519 123.343 122.820 0.008 0.000 1.898 162 A HA -0.100 4.221 4.320 0.001 0.000 0.216 162 A C 2.377 179.976 177.584 0.025 0.000 1.181 162 A CA 1.242 53.294 52.037 0.025 0.000 0.620 162 A CB -0.539 18.488 19.000 0.045 0.000 0.819 162 A HN 0.218 nan 8.150 nan 0.000 0.442 163 V N -0.261 119.656 119.914 0.005 0.000 2.358 163 V HA -0.215 3.906 4.120 0.001 0.000 0.246 163 V C 2.740 178.777 176.094 -0.094 0.000 1.047 163 V CA 2.442 64.704 62.300 -0.063 0.000 1.035 163 V CB -1.251 30.462 31.823 -0.184 0.000 0.658 163 V HN 0.594 nan 8.190 nan 0.000 0.452 164 T N -0.214 114.297 114.554 -0.071 0.000 2.720 164 T HA -0.238 4.113 4.350 0.001 0.000 0.268 164 T C 1.922 176.611 174.700 -0.019 0.000 1.037 164 T CA 1.670 63.739 62.100 -0.052 0.000 1.144 164 T CB -0.230 68.616 68.868 -0.037 0.000 0.864 164 T HN 0.484 nan 8.240 nan 0.000 0.444 165 K N 0.690 121.087 120.400 -0.005 0.000 2.097 165 K HA -0.079 4.241 4.320 0.001 0.000 0.205 165 K C 2.433 179.048 176.600 0.025 0.000 1.050 165 K CA 1.149 57.441 56.287 0.009 0.000 0.938 165 K CB -0.102 32.405 32.500 0.011 0.000 0.718 165 K HN 0.446 nan 8.250 nan 0.000 0.442 166 E N 1.272 121.495 120.200 0.039 0.000 2.077 166 E HA -0.176 4.175 4.350 0.001 0.000 0.193 166 E C 1.930 178.576 176.600 0.078 0.000 0.989 166 E CA 0.977 57.419 56.400 0.070 0.000 0.800 166 E CB 0.021 29.791 29.700 0.117 0.000 0.746 166 E HN 0.231 nan 8.360 nan 0.000 0.452 167 I N 0.872 121.482 120.570 0.067 0.000 2.226 167 I HA -0.242 3.928 4.170 0.001 0.000 0.245 167 I C 2.244 178.390 176.117 0.048 0.000 1.100 167 I CA 1.305 62.650 61.300 0.074 0.000 1.374 167 I CB -0.274 37.750 38.000 0.039 0.000 1.057 167 I HN 0.165 nan 8.210 nan 0.000 0.413 168 E N 0.089 120.306 120.200 0.029 0.000 2.150 168 E HA -0.152 4.198 4.350 0.001 0.000 0.193 168 E C 2.069 178.684 176.600 0.025 0.000 0.985 168 E CA 1.529 57.942 56.400 0.022 0.000 0.814 168 E CB 0.008 29.715 29.700 0.012 0.000 0.752 168 E HN 0.452 nan 8.360 nan 0.000 0.466 169 T N -0.417 114.155 114.554 0.029 0.000 2.894 169 T HA -0.079 4.271 4.350 0.001 0.000 0.258 169 T C 2.043 176.761 174.700 0.031 0.000 1.043 169 T CA 1.636 63.753 62.100 0.028 0.000 1.141 169 T CB 0.011 68.897 68.868 0.029 0.000 0.873 169 T HN 0.318 nan 8.240 nan 0.000 0.449 170 T N -2.245 112.333 114.554 0.041 0.000 2.975 170 T HA 0.469 4.819 4.350 0.001 0.000 0.257 170 T C 1.755 176.479 174.700 0.040 0.000 1.003 170 T CA 0.826 62.949 62.100 0.039 0.000 0.932 170 T CB 0.420 69.316 68.868 0.046 0.000 1.087 170 T HN 0.452 nan 8.240 nan 0.000 0.512 171 G N 0.286 109.116 108.800 0.049 0.000 2.176 171 G HA2 -0.195 3.766 3.960 0.001 0.000 0.253 171 G HA3 -0.195 3.766 3.960 0.001 0.000 0.253 171 G C 0.208 175.151 174.900 0.072 0.000 0.979 171 G CA 0.628 45.758 45.100 0.050 0.000 0.641 171 G HN 1.034 nan 8.290 nan 0.000 0.530 172 T N -1.473 113.140 114.554 0.099 0.000 2.637 172 T HA 0.695 5.046 4.350 0.001 0.000 0.303 172 T C -1.613 173.243 174.700 0.260 0.000 1.288 172 T CA 0.495 62.685 62.100 0.150 0.000 1.040 172 T CB 1.293 70.187 68.868 0.043 0.000 1.644 172 T HN 1.642 nan 8.240 nan 0.000 0.480 173 Y N -0.451 119.859 120.300 0.018 0.000 2.638 173 Y HA 0.789 5.339 4.550 0.001 0.000 0.335 173 Y C -1.435 174.487 175.900 0.037 0.000 1.155 173 Y CA -1.202 56.919 58.100 0.035 0.000 1.046 173 Y CB 0.861 39.356 38.460 0.058 0.000 1.303 173 Y HN 0.428 nan 8.280 nan 0.000 0.460 174 Q N 2.384 122.192 119.800 0.013 0.000 2.274 174 Q HA 0.508 4.848 4.340 0.001 0.000 0.260 174 Q C -0.815 175.193 176.000 0.014 0.000 0.974 174 Q CA -0.829 54.936 55.803 -0.064 0.000 0.876 174 Q CB 2.820 31.566 28.738 0.015 0.000 1.297 174 Q HN 0.848 nan 8.270 nan 0.000 0.446 175 L N 1.570 122.775 121.223 -0.029 0.000 2.417 175 L HA 0.234 4.575 4.340 0.001 0.000 0.268 175 L C 1.171 178.072 176.870 0.052 0.000 1.158 175 L CA -0.413 54.465 54.840 0.063 0.000 0.819 175 L CB 0.514 42.591 42.059 0.031 0.000 1.112 175 L HN 0.692 nan 8.230 nan 0.000 0.458 176 T N -0.938 113.646 114.554 0.050 0.000 2.802 176 T HA 0.077 4.427 4.350 0.001 0.000 0.305 176 T C 1.236 175.931 174.700 -0.007 0.000 1.053 176 T CA -0.548 61.564 62.100 0.021 0.000 1.058 176 T CB 0.934 69.810 68.868 0.013 0.000 0.988 176 T HN 0.564 nan 8.240 nan 0.000 0.539 177 L N 0.119 121.340 121.223 -0.002 0.000 2.046 177 L HA -0.091 4.249 4.340 0.001 0.000 0.208 177 L C 2.443 179.312 176.870 -0.002 0.000 1.077 177 L CA 2.301 57.131 54.840 -0.016 0.000 0.747 177 L CB -0.625 41.427 42.059 -0.011 0.000 0.896 177 L HN 0.927 nan 8.230 nan 0.000 0.432 178 D N -0.564 119.851 120.400 0.024 0.000 2.144 178 D HA -0.217 4.423 4.640 0.001 0.000 0.200 178 D C 2.024 178.351 176.300 0.045 0.000 0.978 178 D CA 1.089 55.139 54.000 0.083 0.000 0.833 178 D CB 0.227 41.127 40.800 0.166 0.000 0.961 178 D HN 0.330 nan 8.370 nan 0.000 0.470 179 E N -0.580 119.516 120.200 -0.172 0.000 2.110 179 E HA -0.151 4.199 4.350 0.001 0.000 0.193 179 E C 1.934 178.606 176.600 0.121 0.000 0.988 179 E CA 0.437 56.678 56.400 -0.265 0.000 0.804 179 E CB -0.034 29.513 29.700 -0.255 0.000 0.745 179 E HN 0.253 nan 8.360 nan 0.000 0.458 180 L N 0.991 122.225 121.223 0.018 0.000 2.056 180 L HA -0.137 4.203 4.340 0.001 0.000 0.207 180 L C 1.972 178.827 176.870 -0.025 0.000 1.078 180 L CA 1.478 56.282 54.840 -0.061 0.000 0.749 180 L CB -0.207 41.765 42.059 -0.145 0.000 0.901 180 L HN 0.119 nan 8.230 nan 0.000 0.433 181 I N -1.303 119.285 120.570 0.031 0.000 2.142 181 I HA -0.331 3.839 4.170 0.001 0.000 0.240 181 I C 2.388 178.591 176.117 0.144 0.000 1.078 181 I CA 1.702 63.036 61.300 0.056 0.000 1.343 181 I CB -0.500 37.545 38.000 0.075 0.000 1.046 181 I HN 0.310 nan 8.210 nan 0.000 0.405 182 F N 1.965 121.966 119.950 0.084 0.000 2.091 182 F HA -0.334 4.193 4.527 0.000 0.000 0.299 182 F C 2.455 178.311 175.800 0.093 0.000 1.103 182 F CA 1.682 59.758 58.000 0.127 0.000 1.228 182 F CB -0.472 38.666 39.000 0.229 0.000 0.984 182 F HN 0.034 nan 8.300 nan 0.000 0.477 183 A N -0.123 122.748 122.820 0.085 0.000 1.877 183 A HA -0.221 4.100 4.320 0.001 0.000 0.216 183 A C 2.284 179.720 177.584 -0.247 0.000 1.186 183 A CA 2.724 54.684 52.037 -0.129 0.000 0.620 183 A CB -1.690 17.206 19.000 -0.173 0.000 0.822 183 A HN 0.566 nan 8.150 nan 0.000 0.443 184 T N -1.773 112.687 114.554 -0.157 0.000 2.788 184 T HA -0.149 4.201 4.350 0.001 0.000 0.268 184 T C 1.796 176.495 174.700 -0.001 0.000 1.044 184 T CA 1.715 63.762 62.100 -0.089 0.000 1.139 184 T CB -0.303 68.543 68.868 -0.038 0.000 0.867 184 T HN 0.535 nan 8.240 nan 0.000 0.454 185 K N 0.086 120.483 120.400 -0.004 0.000 2.103 185 K HA 0.145 4.465 4.320 0.001 0.000 0.204 185 K C 2.497 178.979 176.600 -0.197 0.000 1.052 185 K CA 1.044 57.395 56.287 0.107 0.000 0.945 185 K CB -0.169 32.473 32.500 0.237 0.000 0.722 185 K HN 0.245 nan 8.250 nan 0.000 0.443 186 M N 0.406 119.719 119.600 -0.477 0.000 2.175 186 M HA -0.050 4.430 4.480 0.001 0.000 0.264 186 M C 2.400 178.472 176.300 -0.379 0.000 1.063 186 M CA 1.269 56.215 55.300 -0.589 0.000 1.119 186 M CB -0.964 31.192 32.600 -0.740 0.000 1.377 186 M HN 0.136 nan 8.290 nan 0.000 0.415 187 A N -0.592 122.009 122.820 -0.366 0.000 1.940 187 A HA -0.213 4.107 4.320 0.001 0.000 0.219 187 A C 2.022 179.492 177.584 -0.191 0.000 1.176 187 A CA 1.456 53.198 52.037 -0.492 0.000 0.631 187 A CB -1.070 17.233 19.000 -1.161 0.000 0.814 187 A HN 0.662 nan 8.150 nan 0.000 0.446 188 W N 0.791 121.994 121.300 -0.163 0.000 2.379 188 W HA -0.094 4.566 4.660 0.001 0.000 0.307 188 W C 2.358 178.769 176.519 -0.179 0.000 1.200 188 W CA 1.398 58.684 57.345 -0.098 0.000 1.297 188 W CB -0.752 28.658 29.460 -0.084 0.000 1.140 188 W HN 0.365 nan 8.180 nan 0.000 0.507 189 R N 0.376 120.762 120.500 -0.190 0.000 2.117 189 R HA -0.202 4.138 4.340 0.001 0.000 0.243 189 R C 1.510 177.667 176.300 -0.238 0.000 1.143 189 R CA 1.892 57.751 56.100 -0.401 0.000 0.968 189 R CB -0.556 29.282 30.300 -0.768 0.000 0.863 189 R HN 0.050 nan 8.270 nan 0.000 0.444 190 N N 0.099 118.688 118.700 -0.185 0.000 2.461 190 N HA 0.032 4.773 4.740 0.001 0.000 0.188 190 N C -0.680 174.777 175.510 -0.089 0.000 1.134 190 N CA 0.627 53.621 53.050 -0.093 0.000 0.878 190 N CB 0.645 39.118 38.487 -0.022 0.000 0.972 190 N HN 0.189 nan 8.380 nan 0.000 0.456 191 A N 1.546 124.297 122.820 -0.116 0.000 2.376 191 A HA 0.330 4.650 4.320 0.001 0.000 0.298 191 A C -1.263 176.300 177.584 -0.035 0.000 1.271 191 A CA -1.098 50.860 52.037 -0.131 0.000 0.926 191 A CB 0.529 19.497 19.000 -0.053 0.000 1.141 191 A HN -0.012 nan 8.150 nan 0.000 0.539 192 P HA -0.145 nan 4.420 nan 0.000 0.215 192 P C 1.235 178.555 177.300 0.033 0.000 1.153 192 P CA 1.294 64.417 63.100 0.038 0.000 0.853 192 P CB 0.173 31.924 31.700 0.085 0.000 0.788 193 R N -2.132 118.393 120.500 0.042 0.000 2.300 193 R HA 0.130 4.470 4.340 0.001 0.000 0.199 193 R C 0.428 176.755 176.300 0.044 0.000 0.920 193 R CA -0.080 56.049 56.100 0.049 0.000 1.046 193 R CB -0.575 29.769 30.300 0.074 0.000 0.984 193 R HN 0.180 nan 8.270 nan 0.000 0.493 194 C N 1.665 120.991 119.300 0.043 0.000 2.442 194 C HA 0.161 4.621 4.460 0.001 0.000 0.362 194 C C 1.837 176.855 174.990 0.047 0.000 1.242 194 C CA -0.792 58.268 59.018 0.071 0.000 1.741 194 C CB -0.866 26.966 27.740 0.153 0.000 2.378 194 C HN 0.336 nan 8.230 nan 0.000 0.549 195 I N 4.966 125.558 120.570 0.036 0.000 2.361 195 I HA 0.014 4.185 4.170 0.001 0.000 0.251 195 I C 2.533 178.645 176.117 -0.008 0.000 1.133 195 I CA 1.888 63.194 61.300 0.010 0.000 1.413 195 I CB -0.658 37.352 38.000 0.016 0.000 1.073 195 I HN 0.885 nan 8.210 nan 0.000 0.424 196 G N 0.754 109.579 108.800 0.041 0.000 2.559 196 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 196 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 196 G C 1.662 176.435 174.900 -0.211 0.000 1.126 196 G CA 0.525 45.650 45.100 0.041 0.000 0.778 196 G HN 0.527 nan 8.290 nan 0.000 0.543 197 R N 0.028 120.326 120.500 -0.337 0.000 2.280 197 R HA 0.105 4.445 4.340 0.001 0.000 0.207 197 R C 1.770 177.720 176.300 -0.584 0.000 1.043 197 R CA 0.391 55.919 56.100 -0.954 0.000 1.006 197 R CB -0.307 29.665 30.300 -0.548 0.000 0.885 197 R HN 0.211 nan 8.270 nan 0.000 0.467 198 I N 2.202 122.567 120.570 -0.342 0.000 2.264 198 I HA -0.234 3.936 4.170 0.001 0.000 0.248 198 I C 1.070 176.869 176.117 -0.529 0.000 1.111 198 I CA 1.474 62.643 61.300 -0.218 0.000 1.382 198 I CB -0.971 36.985 38.000 -0.073 0.000 1.060 198 I HN 0.416 nan 8.210 nan 0.000 0.418 199 Q N 0.858 120.255 119.800 -0.672 0.000 2.640 199 Q HA 0.045 4.385 4.340 0.001 0.000 0.389 199 Q C 1.019 176.398 176.000 -1.035 0.000 1.012 199 Q CA -0.310 54.891 55.803 -1.003 0.000 1.060 199 Q CB -0.985 27.562 28.738 -0.318 0.000 1.332 199 Q HN 0.557 nan 8.270 nan 0.000 0.418 200 W N 0.042 120.673 121.300 -1.115 0.000 2.611 200 W HA -0.066 4.594 4.660 0.001 0.000 0.251 200 W C 0.577 176.979 176.519 -0.195 0.000 1.265 200 W CA 0.771 57.494 57.345 -1.036 0.000 1.295 200 W CB -0.659 28.338 29.460 -0.771 0.000 1.129 200 W HN 0.500 nan 8.180 nan 0.000 0.630 201 S N 0.909 116.363 115.700 -0.410 0.000 2.496 201 S HA -0.060 4.410 4.470 0.001 0.000 0.224 201 S C 0.642 175.268 174.600 0.044 0.000 0.996 201 S CA 0.131 58.207 58.200 -0.205 0.000 0.927 201 S CB -0.799 62.029 63.200 -0.621 0.000 0.774 201 S HN 0.051 nan 8.310 nan 0.000 0.524 202 N N 2.375 121.136 118.700 0.101 0.000 2.895 202 N HA 0.389 5.129 4.740 0.001 0.000 0.277 202 N C -1.140 174.564 175.510 0.325 0.000 1.185 202 N CA 0.032 53.195 53.050 0.189 0.000 1.106 202 N CB 0.584 39.191 38.487 0.199 0.000 1.422 202 N HN 0.394 nan 8.380 nan 0.000 0.521 203 L N 1.428 122.797 121.223 0.243 0.000 2.476 203 L HA 0.313 4.653 4.340 0.001 0.000 0.269 203 L C -0.821 176.068 176.870 0.032 0.000 0.965 203 L CA -0.675 54.262 54.840 0.161 0.000 0.845 203 L CB 2.045 44.236 42.059 0.220 0.000 1.259 203 L HN 0.109 nan 8.230 nan 0.000 0.403 204 Q N 2.938 122.713 119.800 -0.042 0.000 2.256 204 Q HA 0.638 4.979 4.340 0.001 0.000 0.254 204 Q C -1.564 174.180 176.000 -0.426 0.000 0.916 204 Q CA -0.209 55.431 55.803 -0.272 0.000 0.932 204 Q CB 1.594 30.089 28.738 -0.405 0.000 1.207 204 Q HN 0.534 nan 8.270 nan 0.000 0.426 205 V N 5.632 125.254 119.914 -0.486 0.000 2.398 205 V HA 0.462 4.582 4.120 0.001 0.000 0.286 205 V C -0.782 174.929 176.094 -0.639 0.000 1.026 205 V CA -0.557 61.490 62.300 -0.421 0.000 0.868 205 V CB 0.772 32.455 31.823 -0.235 0.000 0.982 205 V HN 0.662 nan 8.190 nan 0.000 0.443 206 F N 2.530 122.332 119.950 -0.246 0.000 2.411 206 F HA 0.403 4.930 4.527 0.001 0.000 0.352 206 F C 0.365 176.001 175.800 -0.273 0.000 1.123 206 F CA -0.816 57.037 58.000 -0.244 0.000 1.044 206 F CB 1.290 40.145 39.000 -0.241 0.000 1.135 206 F HN 0.425 nan 8.300 nan 0.000 0.461 207 D N 3.196 123.548 120.400 -0.080 0.000 2.411 207 D HA 0.397 5.037 4.640 0.001 0.000 0.225 207 D C 0.014 176.184 176.300 -0.216 0.000 1.156 207 D CA -0.010 53.894 54.000 -0.160 0.000 0.874 207 D CB 1.140 41.874 40.800 -0.110 0.000 1.034 207 D HN 0.604 nan 8.370 nan 0.000 0.502 208 A N 4.520 127.081 122.820 -0.431 0.000 2.713 208 A HA 0.175 4.496 4.320 0.001 0.000 0.296 208 A C 1.566 178.930 177.584 -0.366 0.000 1.255 208 A CA -0.408 51.243 52.037 -0.644 0.000 0.955 208 A CB -0.017 18.111 19.000 -1.453 0.000 1.149 208 A HN 0.533 nan 8.150 nan 0.000 0.538 209 R N 0.824 121.197 120.500 -0.210 0.000 2.316 209 R HA -0.077 4.263 4.340 0.001 0.000 0.202 209 R C 1.007 177.252 176.300 -0.091 0.000 1.029 209 R CA 1.100 57.131 56.100 -0.116 0.000 1.018 209 R CB 0.021 30.301 30.300 -0.033 0.000 0.888 209 R HN 0.700 nan 8.270 nan 0.000 0.471 210 N N -0.368 118.294 118.700 -0.063 0.000 2.270 210 N HA -0.043 4.697 4.740 0.001 0.000 0.198 210 N C 0.005 175.537 175.510 0.038 0.000 1.117 210 N CA -0.250 52.798 53.050 -0.002 0.000 0.845 210 N CB -0.333 38.170 38.487 0.027 0.000 0.980 210 N HN -0.015 nan 8.380 nan 0.000 0.486 211 C N 1.230 120.531 119.300 0.003 0.000 2.676 211 C HA 0.426 4.887 4.460 0.001 0.000 0.416 211 C C 1.801 176.893 174.990 0.169 0.000 1.299 211 C CA 0.394 59.486 59.018 0.122 0.000 2.048 211 C CB -0.007 27.832 27.740 0.165 0.000 2.713 211 C HN 0.664 nan 8.230 nan 0.000 0.624 212 S N 1.647 117.528 115.700 0.302 0.000 2.653 212 S HA 0.198 4.669 4.470 0.001 0.000 0.259 212 S C 0.299 175.102 174.600 0.338 0.000 1.076 212 S CA 0.412 58.840 58.200 0.381 0.000 1.051 212 S CB -0.112 63.220 63.200 0.220 0.000 0.994 212 S HN 0.966 nan 8.310 nan 0.000 0.552 213 T N -1.397 113.319 114.554 0.270 0.000 2.930 213 T HA 0.848 5.198 4.350 0.001 0.000 0.290 213 T C 1.183 175.981 174.700 0.163 0.000 1.052 213 T CA -0.221 61.982 62.100 0.172 0.000 1.017 213 T CB 1.491 70.436 68.868 0.128 0.000 1.137 213 T HN 0.229 nan 8.240 nan 0.000 0.511 214 A N 0.362 123.246 122.820 0.108 0.000 1.930 214 A HA -0.049 4.271 4.320 0.001 0.000 0.217 214 A C 2.338 179.924 177.584 0.002 0.000 1.175 214 A CA 1.014 53.108 52.037 0.095 0.000 0.627 214 A CB -0.893 18.230 19.000 0.205 0.000 0.815 214 A HN 0.821 nan 8.150 nan 0.000 0.443 215 Q N -0.077 119.784 119.800 0.102 0.000 2.084 215 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 215 Q C 1.859 177.879 176.000 0.034 0.000 0.978 215 Q CA 1.795 57.619 55.803 0.035 0.000 0.844 215 Q CB -0.323 28.491 28.738 0.126 0.000 0.898 215 Q HN 0.812 nan 8.270 nan 0.000 0.426 216 E N 0.236 120.490 120.200 0.091 0.000 2.072 216 E HA -0.120 4.230 4.350 0.001 0.000 0.191 216 E C 2.145 178.875 176.600 0.217 0.000 0.985 216 E CA 0.781 57.257 56.400 0.127 0.000 0.801 216 E CB -0.120 29.698 29.700 0.197 0.000 0.750 216 E HN 0.308 nan 8.360 nan 0.000 0.452 217 M N 0.113 119.841 119.600 0.212 0.000 2.106 217 M HA -0.208 4.272 4.480 0.001 0.000 0.259 217 M C 2.262 178.619 176.300 0.095 0.000 1.068 217 M CA 1.506 56.910 55.300 0.174 0.000 1.100 217 M CB -0.375 32.130 32.600 -0.159 0.000 1.351 217 M HN 0.139 nan 8.290 nan 0.000 0.404 218 F N 1.209 120.982 119.950 -0.296 0.000 2.134 218 F HA -0.246 4.281 4.527 0.000 0.000 0.299 218 F C 2.516 178.198 175.800 -0.196 0.000 1.097 218 F CA 1.572 59.320 58.000 -0.420 0.000 1.264 218 F CB -0.290 38.158 39.000 -0.920 0.000 1.001 218 F HN 0.101 nan 8.300 nan 0.000 0.479 219 Q N -0.264 119.425 119.800 -0.186 0.000 2.119 219 Q HA -0.189 4.152 4.340 0.001 0.000 0.201 219 Q C 2.296 178.113 176.000 -0.306 0.000 0.972 219 Q CA 1.562 57.194 55.803 -0.284 0.000 0.847 219 Q CB -0.913 27.716 28.738 -0.181 0.000 0.903 219 Q HN 0.593 nan 8.270 nan 0.000 0.433 220 H N 0.151 119.165 119.070 -0.094 0.000 2.353 220 H HA -0.024 4.532 4.556 0.001 0.000 0.300 220 H C 2.232 177.474 175.328 -0.143 0.000 1.090 220 H CA 1.075 57.066 56.048 -0.095 0.000 1.327 220 H CB -0.020 29.773 29.762 0.052 0.000 1.383 220 H HN 0.212 nan 8.280 nan 0.000 0.508 221 I N -0.147 120.426 120.570 0.006 0.000 2.315 221 I HA -0.255 3.916 4.170 0.001 0.000 0.248 221 I C 2.674 178.659 176.117 -0.221 0.000 1.117 221 I CA 0.489 61.735 61.300 -0.091 0.000 1.404 221 I CB -0.208 37.730 38.000 -0.105 0.000 1.071 221 I HN 0.200 nan 8.210 nan 0.000 0.419 222 C N 0.403 119.459 119.300 -0.406 0.000 2.413 222 C HA -0.199 4.262 4.460 0.001 0.000 0.276 222 C C 2.989 177.843 174.990 -0.227 0.000 1.236 222 C CA 1.098 59.889 59.018 -0.377 0.000 1.735 222 C CB -1.168 26.262 27.740 -0.517 0.000 2.031 222 C HN 0.469 nan 8.230 nan 0.000 0.474 223 R N -0.214 120.135 120.500 -0.252 0.000 2.083 223 R HA -0.200 4.140 4.340 0.001 0.000 0.237 223 R C 2.186 178.311 176.300 -0.293 0.000 1.137 223 R CA 2.165 58.098 56.100 -0.280 0.000 0.951 223 R CB -0.649 29.423 30.300 -0.379 0.000 0.851 223 R HN 0.781 nan 8.270 nan 0.000 0.434 224 H N -0.103 118.730 119.070 -0.395 0.000 2.293 224 H HA -0.084 4.472 4.556 0.000 0.000 0.300 224 H C 2.134 177.418 175.328 -0.072 0.000 1.082 224 H CA 2.239 58.125 56.048 -0.270 0.000 1.308 224 H CB -0.046 29.612 29.762 -0.174 0.000 1.375 224 H HN 0.192 nan 8.280 nan 0.000 0.495 225 I N 0.253 120.894 120.570 0.119 0.000 2.264 225 I HA -0.291 3.879 4.170 0.001 0.000 0.248 225 I C 2.237 178.386 176.117 0.055 0.000 1.111 225 I CA 0.962 62.304 61.300 0.069 0.000 1.382 225 I CB -0.214 37.758 38.000 -0.045 0.000 1.060 225 I HN 0.325 nan 8.210 nan 0.000 0.418 226 L N -0.530 120.701 121.223 0.015 0.000 1.994 226 L HA -0.268 4.072 4.340 0.001 0.000 0.208 226 L C 2.685 179.591 176.870 0.060 0.000 1.071 226 L CA 1.688 56.538 54.840 0.017 0.000 0.745 226 L CB -0.790 41.263 42.059 -0.011 0.000 0.892 226 L HN 0.213 nan 8.230 nan 0.000 0.431 227 Y N 0.481 120.767 120.300 -0.023 0.000 2.097 227 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 227 Y C 2.416 178.355 175.900 0.065 0.000 1.152 227 Y CA 1.605 59.728 58.100 0.039 0.000 1.136 227 Y CB -0.365 38.159 38.460 0.108 0.000 0.975 227 Y HN 0.112 nan 8.280 nan 0.000 0.498 228 A N -0.873 122.004 122.820 0.095 0.000 1.930 228 A HA -0.126 4.194 4.320 0.001 0.000 0.217 228 A C 2.198 179.780 177.584 -0.004 0.000 1.175 228 A CA 2.054 54.113 52.037 0.038 0.000 0.627 228 A CB -1.241 17.898 19.000 0.232 0.000 0.815 228 A HN 0.534 nan 8.150 nan 0.000 0.443 229 T N -0.382 114.184 114.554 0.019 0.000 2.737 229 T HA -0.109 4.241 4.350 0.001 0.000 0.265 229 T C 1.031 175.714 174.700 -0.028 0.000 1.038 229 T CA 1.041 63.151 62.100 0.016 0.000 1.144 229 T CB -0.487 68.394 68.868 0.021 0.000 0.866 229 T HN 0.745 nan 8.240 nan 0.000 0.434 230 N N 1.300 119.962 118.700 -0.064 0.000 2.714 230 N HA -0.269 4.472 4.740 0.001 0.000 0.252 230 N C -0.855 174.626 175.510 -0.048 0.000 1.014 230 N CA 0.279 53.276 53.050 -0.087 0.000 0.735 230 N CB -0.959 37.431 38.487 -0.161 0.000 0.924 230 N HN 0.367 nan 8.380 nan 0.000 0.540 231 N N -1.602 117.081 118.700 -0.027 0.000 2.708 231 N HA -0.238 4.503 4.740 0.001 0.000 0.249 231 N C 1.097 176.594 175.510 -0.022 0.000 1.097 231 N CA 1.777 54.814 53.050 -0.021 0.000 0.710 231 N CB -1.519 36.955 38.487 -0.021 0.000 1.032 231 N HN 0.952 nan 8.380 nan 0.000 0.551 232 G N -0.425 108.367 108.800 -0.014 0.000 2.307 232 G HA2 -0.294 3.667 3.960 0.001 0.000 0.210 232 G HA3 -0.294 3.667 3.960 0.001 0.000 0.210 232 G C 0.003 174.898 174.900 -0.008 0.000 1.005 232 G CA 0.151 45.248 45.100 -0.006 0.000 0.634 232 G HN 0.500 nan 8.290 nan 0.000 0.496 233 N N 2.107 120.788 118.700 -0.033 0.000 2.968 233 N HA 0.334 5.074 4.740 0.001 0.000 0.271 233 N C 0.670 176.143 175.510 -0.062 0.000 1.174 233 N CA -0.498 52.516 53.050 -0.060 0.000 1.096 233 N CB -0.398 38.051 38.487 -0.063 0.000 1.403 233 N HN 0.294 nan 8.380 nan 0.000 0.522 234 I N 1.957 122.513 120.570 -0.023 0.000 2.710 234 I HA -0.004 4.167 4.170 0.001 0.000 0.286 234 I C 0.915 177.118 176.117 0.143 0.000 1.181 234 I CA 0.487 61.836 61.300 0.082 0.000 1.430 234 I CB -0.044 38.094 38.000 0.231 0.000 1.367 234 I HN 0.284 nan 8.210 nan 0.000 0.577 235 R N 3.704 124.261 120.500 0.096 0.000 2.562 235 R HA 0.405 4.745 4.340 0.001 0.000 0.298 235 R C -0.351 176.070 176.300 0.202 0.000 0.961 235 R CA -0.674 55.505 56.100 0.131 0.000 0.881 235 R CB 1.849 32.033 30.300 -0.194 0.000 1.159 235 R HN 0.538 nan 8.270 nan 0.000 0.450 236 S N 1.352 117.188 115.700 0.228 0.000 2.549 236 S HA 0.488 4.959 4.470 0.001 0.000 0.279 236 S C -0.383 174.272 174.600 0.093 0.000 1.321 236 S CA -0.245 57.992 58.200 0.063 0.000 1.054 236 S CB 1.223 64.364 63.200 -0.098 0.000 0.899 236 S HN 0.687 nan 8.310 nan 0.000 0.497 237 A N 2.893 125.734 122.820 0.036 0.000 2.606 237 A HA 0.806 5.126 4.320 0.001 0.000 0.293 237 A C -1.304 176.289 177.584 0.015 0.000 1.082 237 A CA -0.647 51.366 52.037 -0.040 0.000 0.685 237 A CB 1.134 20.088 19.000 -0.077 0.000 1.284 237 A HN 0.789 nan 8.150 nan 0.000 0.408 238 I N 0.526 121.095 120.570 -0.002 0.000 2.582 238 I HA 0.642 4.812 4.170 0.001 0.000 0.292 238 I C -0.946 175.245 176.117 0.123 0.000 1.066 238 I CA -0.130 61.257 61.300 0.146 0.000 1.053 238 I CB 2.371 40.378 38.000 0.012 0.000 1.241 238 I HN 0.592 nan 8.210 nan 0.000 0.421 239 T N 6.398 121.065 114.554 0.189 0.000 2.770 239 T HA 0.438 4.789 4.350 0.001 0.000 0.283 239 T C -0.701 173.829 174.700 -0.284 0.000 0.988 239 T CA -0.352 61.725 62.100 -0.039 0.000 0.957 239 T CB 1.414 70.259 68.868 -0.038 0.000 0.930 239 T HN 0.264 nan 8.240 nan 0.000 0.443 240 V N 5.312 124.993 119.914 -0.389 0.000 2.333 240 V HA 0.458 4.578 4.120 0.001 0.000 0.274 240 V C -0.331 175.485 176.094 -0.463 0.000 1.028 240 V CA -0.762 61.320 62.300 -0.363 0.000 0.851 240 V CB -0.080 31.499 31.823 -0.406 0.000 1.000 240 V HN 0.716 nan 8.190 nan 0.000 0.456 241 F N 5.322 125.215 119.950 -0.095 0.000 2.348 241 F HA 0.500 5.027 4.527 0.000 0.000 0.308 241 F C -1.786 173.933 175.800 -0.135 0.000 1.175 241 F CA -2.374 55.503 58.000 -0.206 0.000 1.080 241 F CB 0.146 39.021 39.000 -0.209 0.000 1.341 241 F HN 0.286 nan 8.300 nan 0.000 0.518 242 P HA 0.002 nan 4.420 nan 0.000 0.266 242 P C -1.125 176.156 177.300 -0.032 0.000 1.195 242 P CA -0.175 62.815 63.100 -0.183 0.000 0.768 242 P CB 0.208 31.620 31.700 -0.479 0.000 0.838 243 Q N 2.861 122.575 119.800 -0.144 0.000 2.394 243 Q HA 0.160 4.500 4.340 0.001 0.000 0.248 243 Q C 0.124 175.990 176.000 -0.223 0.000 0.992 243 Q CA -0.659 54.831 55.803 -0.521 0.000 0.888 243 Q CB 0.775 28.935 28.738 -0.963 0.000 1.257 243 Q HN 0.323 nan 8.270 nan 0.000 0.462 244 R N 1.246 121.615 120.500 -0.218 0.000 2.585 244 R HA -0.035 4.305 4.340 0.001 0.000 0.275 244 R C 0.153 176.404 176.300 -0.082 0.000 1.018 244 R CA 0.846 56.899 56.100 -0.078 0.000 1.072 244 R CB 0.503 30.752 30.300 -0.085 0.000 0.953 244 R HN 0.960 nan 8.270 nan 0.000 0.419 245 S N 2.474 118.174 115.700 -0.001 0.000 2.696 245 S HA -0.044 4.426 4.470 0.001 0.000 0.172 245 S C 0.925 175.535 174.600 0.017 0.000 0.767 245 S CA 0.286 58.483 58.200 -0.004 0.000 0.856 245 S CB -0.204 62.999 63.200 0.006 0.000 0.782 245 S HN 0.819 nan 8.310 nan 0.000 0.582 246 D N 0.180 120.622 120.400 0.069 0.000 2.350 246 D HA 0.295 4.935 4.640 0.001 0.000 0.213 246 D C 1.416 177.748 176.300 0.053 0.000 1.031 246 D CA 0.823 54.863 54.000 0.067 0.000 0.861 246 D CB -0.301 40.562 40.800 0.105 0.000 0.926 246 D HN 0.911 nan 8.370 nan 0.000 0.520 247 G N 0.592 109.429 108.800 0.061 0.000 2.175 247 G HA2 -0.319 3.641 3.960 0.001 0.000 0.244 247 G HA3 -0.319 3.641 3.960 0.001 0.000 0.244 247 G C 0.921 175.823 174.900 0.002 0.000 0.982 247 G CA 0.310 45.423 45.100 0.022 0.000 0.641 247 G HN 0.443 nan 8.290 nan 0.000 0.527 248 K N -0.489 119.914 120.400 0.005 0.000 2.358 248 K HA 0.318 4.638 4.320 0.001 0.000 0.200 248 K C 0.685 177.060 176.600 -0.375 0.000 1.030 248 K CA 0.182 56.373 56.287 -0.161 0.000 1.097 248 K CB 0.318 32.698 32.500 -0.200 0.000 0.862 248 K HN 0.523 nan 8.250 nan 0.000 0.534 249 H N 0.024 119.088 119.070 -0.010 0.000 2.575 249 H HA 0.162 4.718 4.556 0.000 0.000 0.256 249 H C -0.945 174.361 175.328 -0.036 0.000 1.162 249 H CA -0.724 55.305 56.048 -0.032 0.000 0.969 249 H CB 0.329 30.094 29.762 0.005 0.000 1.796 249 H HN -0.003 nan 8.280 nan 0.000 0.607 250 D N 0.621 121.053 120.400 0.053 0.000 2.443 250 D HA -0.024 4.616 4.640 0.001 0.000 0.239 250 D C -0.046 176.271 176.300 0.029 0.000 1.136 250 D CA 0.525 54.587 54.000 0.103 0.000 0.879 250 D CB 0.473 41.312 40.800 0.066 0.000 1.195 250 D HN 0.113 nan 8.370 nan 0.000 0.443 251 F N 2.468 122.442 119.950 0.040 0.000 2.410 251 F HA 0.375 4.902 4.527 0.000 0.000 0.348 251 F C 1.100 176.909 175.800 0.015 0.000 1.106 251 F CA -0.226 57.773 58.000 -0.002 0.000 1.163 251 F CB 0.760 39.739 39.000 -0.035 0.000 1.129 251 F HN -0.128 nan 8.300 nan 0.000 0.516 252 R N 3.035 123.627 120.500 0.153 0.000 2.698 252 R HA 0.534 4.874 4.340 0.001 0.000 0.275 252 R C -1.763 174.652 176.300 0.192 0.000 1.001 252 R CA -1.160 55.043 56.100 0.172 0.000 0.896 252 R CB 2.117 32.532 30.300 0.191 0.000 1.218 252 R HN 0.445 nan 8.270 nan 0.000 0.462 253 L N 1.270 122.591 121.223 0.163 0.000 2.289 253 L HA 0.351 4.691 4.340 0.001 0.000 0.285 253 L C 0.695 177.769 176.870 0.340 0.000 1.049 253 L CA -0.073 54.884 54.840 0.195 0.000 0.804 253 L CB 0.666 42.763 42.059 0.064 0.000 1.195 253 L HN 0.583 nan 8.230 nan 0.000 0.428 254 W N 0.429 121.786 121.300 0.096 0.000 2.658 254 W HA 0.093 4.753 4.660 0.001 0.000 0.263 254 W C 0.665 177.275 176.519 0.151 0.000 1.274 254 W CA -0.518 56.978 57.345 0.252 0.000 1.343 254 W CB -0.835 28.873 29.460 0.414 0.000 1.106 254 W HN 0.494 nan 8.180 nan 0.000 0.615 255 N N 0.009 118.775 118.700 0.111 0.000 2.416 255 N HA 0.010 4.750 4.740 0.001 0.000 0.246 255 N C 1.376 176.716 175.510 -0.283 0.000 1.260 255 N CA 0.957 53.751 53.050 -0.427 0.000 0.897 255 N CB 0.676 39.007 38.487 -0.260 0.000 1.110 255 N HN -0.112 nan 8.380 nan 0.000 0.439 256 S N 0.273 115.753 115.700 -0.367 0.000 2.421 256 S HA 0.026 4.496 4.470 0.001 0.000 0.224 256 S C 0.305 174.780 174.600 -0.210 0.000 1.035 256 S CA 0.426 58.505 58.200 -0.201 0.000 0.953 256 S CB 0.069 63.185 63.200 -0.140 0.000 0.810 256 S HN 0.629 nan 8.310 nan 0.000 0.497 257 Q N -0.445 119.206 119.800 -0.248 0.000 2.433 257 Q HA 0.547 4.888 4.340 0.001 0.000 0.279 257 Q C 0.377 176.209 176.000 -0.279 0.000 1.105 257 Q CA -0.590 55.060 55.803 -0.255 0.000 0.815 257 Q CB 1.949 30.561 28.738 -0.210 0.000 1.403 257 Q HN 0.094 nan 8.270 nan 0.000 0.435 258 L N 0.358 121.410 121.223 -0.285 0.000 2.056 258 L HA 0.017 4.358 4.340 0.001 0.000 0.207 258 L C 0.520 177.212 176.870 -0.298 0.000 1.078 258 L CA 1.286 55.969 54.840 -0.261 0.000 0.749 258 L CB 0.027 41.922 42.059 -0.272 0.000 0.901 258 L HN 0.503 nan 8.230 nan 0.000 0.433 259 I N -0.455 119.863 120.570 -0.421 0.000 2.389 259 I HA 0.391 4.561 4.170 0.001 0.000 0.288 259 I C -0.396 175.106 176.117 -1.025 0.000 0.999 259 I CA -0.540 60.370 61.300 -0.650 0.000 1.129 259 I CB 1.867 39.450 38.000 -0.696 0.000 1.288 259 I HN 0.002 nan 8.210 nan 0.000 0.444 260 R N 4.607 124.600 120.500 -0.845 0.000 2.629 260 R HA 0.462 4.802 4.340 0.001 0.000 0.266 260 R C -1.870 174.160 176.300 -0.450 0.000 1.051 260 R CA -0.687 54.997 56.100 -0.693 0.000 0.895 260 R CB 1.251 31.362 30.300 -0.315 0.000 1.246 260 R HN 0.281 nan 8.270 nan 0.000 0.459 261 Y N 1.502 121.742 120.300 -0.100 0.000 2.304 261 Y HA 0.551 5.101 4.550 0.000 0.000 0.327 261 Y C 0.985 176.893 175.900 0.014 0.000 1.209 261 Y CA -0.118 57.989 58.100 0.011 0.000 1.299 261 Y CB 1.085 39.611 38.460 0.111 0.000 1.249 261 Y HN 0.746 nan 8.280 nan 0.000 0.519 262 A N 1.465 124.401 122.820 0.193 0.000 2.386 262 A HA 0.571 4.891 4.320 0.001 0.000 0.246 262 A C 0.555 178.055 177.584 -0.139 0.000 1.089 262 A CA 0.295 52.310 52.037 -0.037 0.000 0.790 262 A CB -0.287 18.679 19.000 -0.056 0.000 1.042 262 A HN 0.919 nan 8.150 nan 0.000 0.497 263 G N -0.494 108.117 108.800 -0.314 0.000 2.590 263 G HA2 0.587 4.547 3.960 0.001 0.000 0.310 263 G HA3 0.587 4.547 3.960 0.001 0.000 0.310 263 G C -1.108 173.561 174.900 -0.386 0.000 1.347 263 G CA -0.291 44.678 45.100 -0.217 0.000 0.963 263 G HN 0.529 nan 8.290 nan 0.000 0.494 271 I N 0.303 120.914 120.570 0.068 0.000 2.750 271 I HA 0.889 5.060 4.170 0.001 0.000 0.308 271 I C -0.123 176.058 176.117 0.107 0.000 1.016 271 I CA -0.823 60.533 61.300 0.094 0.000 1.098 271 I CB 1.895 39.947 38.000 0.086 0.000 1.279 271 I HN 0.785 nan 8.210 nan 0.000 0.454 272 R N 2.284 122.884 120.500 0.168 0.000 2.510 272 R HA 0.728 5.068 4.340 0.001 0.000 0.294 272 R C -0.307 176.144 176.300 0.252 0.000 1.056 272 R CA 0.292 56.505 56.100 0.189 0.000 0.918 272 R CB 1.072 31.503 30.300 0.218 0.000 1.187 272 R HN 1.004 nan 8.270 nan 0.000 0.437 273 G N 2.707 111.577 108.800 0.117 0.000 2.466 273 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 273 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 273 G C -1.346 173.644 174.900 0.150 0.000 1.237 273 G CA -0.137 45.023 45.100 0.101 0.000 0.954 273 G HN 0.633 nan 8.290 nan 0.000 0.580 274 D N 1.586 122.108 120.400 0.203 0.000 2.352 274 D HA 0.620 5.260 4.640 0.001 0.000 0.245 274 D C 1.429 177.825 176.300 0.160 0.000 1.224 274 D CA 0.962 55.115 54.000 0.255 0.000 0.879 274 D CB 0.737 41.722 40.800 0.309 0.000 1.057 274 D HN 1.030 nan 8.370 nan 0.000 0.491 275 A N 3.737 126.647 122.820 0.149 0.000 2.125 275 A HA -0.014 4.307 4.320 0.001 0.000 0.219 275 A C 1.915 179.561 177.584 0.104 0.000 1.156 275 A CA 1.465 53.568 52.037 0.110 0.000 0.671 275 A CB -0.243 18.817 19.000 0.100 0.000 0.794 275 A HN 0.601 nan 8.150 nan 0.000 0.459 276 A N -0.682 122.213 122.820 0.125 0.000 2.251 276 A HA 0.207 4.527 4.320 0.001 0.000 0.209 276 A C 1.776 179.425 177.584 0.109 0.000 1.187 276 A CA 1.531 53.637 52.037 0.115 0.000 0.823 276 A CB -0.548 18.529 19.000 0.128 0.000 0.846 276 A HN 0.703 nan 8.150 nan 0.000 0.486 277 T N -3.703 110.911 114.554 0.101 0.000 3.091 277 T HA 0.291 4.641 4.350 0.001 0.000 0.277 277 T C 1.433 176.169 174.700 0.059 0.000 0.996 277 T CA 0.077 62.236 62.100 0.099 0.000 0.897 277 T CB -0.501 68.425 68.868 0.097 0.000 1.109 277 T HN 0.180 nan 8.240 nan 0.000 0.534 278 L N 1.019 122.265 121.223 0.039 0.000 2.034 278 L HA -0.212 4.128 4.340 0.001 0.000 0.217 278 L C 2.862 179.733 176.870 0.002 0.000 1.077 278 L CA 2.352 57.198 54.840 0.010 0.000 0.769 278 L CB -0.587 41.499 42.059 0.045 0.000 0.890 278 L HN 0.443 nan 8.230 nan 0.000 0.435 279 E N -0.162 120.056 120.200 0.030 0.000 2.028 279 E HA -0.256 4.094 4.350 0.001 0.000 0.191 279 E C 2.175 178.710 176.600 -0.109 0.000 0.988 279 E CA 1.313 57.709 56.400 -0.007 0.000 0.799 279 E CB -0.151 29.587 29.700 0.063 0.000 0.755 279 E HN 0.359 nan 8.360 nan 0.000 0.447 280 F N 1.511 121.323 119.950 -0.229 0.000 2.134 280 F HA -0.163 4.364 4.527 0.000 0.000 0.299 280 F C 2.293 177.939 175.800 -0.256 0.000 1.097 280 F CA 1.868 59.661 58.000 -0.344 0.000 1.264 280 F CB -0.570 38.287 39.000 -0.238 0.000 1.001 280 F HN -0.005 nan 8.300 nan 0.000 0.479 281 T N -0.174 114.278 114.554 -0.171 0.000 2.720 281 T HA -0.295 4.056 4.350 0.001 0.000 0.268 281 T C 1.763 176.370 174.700 -0.155 0.000 1.037 281 T CA 1.721 63.690 62.100 -0.218 0.000 1.144 281 T CB -0.398 68.340 68.868 -0.218 0.000 0.864 281 T HN 0.242 nan 8.240 nan 0.000 0.444 282 Q N 0.792 120.515 119.800 -0.128 0.000 2.084 282 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 282 Q C 2.122 178.035 176.000 -0.144 0.000 0.978 282 Q CA 1.171 56.931 55.803 -0.072 0.000 0.844 282 Q CB -0.771 27.936 28.738 -0.051 0.000 0.898 282 Q HN 0.468 nan 8.270 nan 0.000 0.426 283 L N -0.334 120.712 121.223 -0.295 0.000 2.046 283 L HA -0.164 4.176 4.340 0.001 0.000 0.208 283 L C 2.130 178.809 176.870 -0.317 0.000 1.077 283 L CA 1.892 56.528 54.840 -0.341 0.000 0.747 283 L CB -1.075 40.651 42.059 -0.556 0.000 0.896 283 L HN 0.372 nan 8.230 nan 0.000 0.432 284 C N -0.204 118.821 119.300 -0.458 0.000 2.413 284 C HA -0.173 4.287 4.460 0.001 0.000 0.276 284 C C 2.714 177.710 174.990 0.011 0.000 1.236 284 C CA 1.067 59.889 59.018 -0.327 0.000 1.735 284 C CB -1.012 26.401 27.740 -0.546 0.000 2.031 284 C HN 0.622 nan 8.230 nan 0.000 0.474 285 I N 1.317 121.960 120.570 0.122 0.000 2.118 285 I HA -0.259 3.912 4.170 0.001 0.000 0.241 285 I C 2.051 178.176 176.117 0.013 0.000 1.070 285 I CA 1.802 63.176 61.300 0.124 0.000 1.327 285 I CB -0.688 37.376 38.000 0.107 0.000 1.034 285 I HN 0.330 nan 8.210 nan 0.000 0.405 286 D N 0.654 121.029 120.400 -0.041 0.000 2.265 286 D HA -0.122 4.518 4.640 0.001 0.000 0.208 286 D C 2.056 178.297 176.300 -0.098 0.000 0.977 286 D CA 1.141 55.094 54.000 -0.079 0.000 0.871 286 D CB -0.153 40.582 40.800 -0.108 0.000 0.925 286 D HN 0.376 nan 8.370 nan 0.000 0.485 287 L N -1.209 119.965 121.223 -0.083 0.000 2.567 287 L HA 0.225 4.565 4.340 0.001 0.000 0.225 287 L C 1.501 178.336 176.870 -0.059 0.000 1.119 287 L CA 0.444 55.233 54.840 -0.085 0.000 0.871 287 L CB 0.252 42.252 42.059 -0.098 0.000 1.036 287 L HN 0.154 nan 8.230 nan 0.000 0.459 288 G N -1.421 107.366 108.800 -0.022 0.000 2.205 288 G HA2 -0.263 3.697 3.960 0.001 0.000 0.180 288 G HA3 -0.263 3.697 3.960 0.001 0.000 0.180 288 G C -0.255 174.663 174.900 0.030 0.000 1.004 288 G CA -0.557 44.530 45.100 -0.021 0.000 0.670 288 G HN 0.218 nan 8.290 nan 0.000 0.496 289 W N 2.939 124.160 121.300 -0.132 0.000 2.253 289 W HA 0.589 5.249 4.660 0.000 0.000 0.322 289 W C 0.636 177.094 176.519 -0.102 0.000 1.342 289 W CA -0.530 56.742 57.345 -0.122 0.000 1.218 289 W CB 0.637 30.017 29.460 -0.134 0.000 1.205 289 W HN 0.158 nan 8.180 nan 0.000 0.551 290 K N 9.083 129.109 120.400 -0.622 0.000 2.284 290 K HA 0.233 4.554 4.320 0.001 0.000 0.287 290 K C -2.135 173.731 176.600 -1.223 0.000 1.081 290 K CA -1.586 54.295 56.287 -0.677 0.000 0.910 290 K CB 0.596 32.844 32.500 -0.420 0.000 1.088 290 K HN 0.182 nan 8.250 nan 0.000 0.478 291 P HA 0.114 nan 4.420 nan 0.000 0.277 291 P C -1.131 175.457 177.300 -1.187 0.000 1.354 291 P CA -0.273 62.068 63.100 -1.264 0.000 0.891 291 P CB 0.401 31.653 31.700 -0.747 0.000 1.058 292 R N 2.474 122.494 120.500 -0.800 0.000 2.623 292 R HA 0.067 4.408 4.340 0.001 0.000 0.271 292 R C 0.125 176.058 176.300 -0.612 0.000 1.043 292 R CA 0.373 56.169 56.100 -0.507 0.000 1.083 292 R CB -0.119 30.058 30.300 -0.205 0.000 0.974 292 R HN 0.472 nan 8.270 nan 0.000 0.436 293 Y N 0.556 120.667 120.300 -0.315 0.000 2.708 293 Y HA 0.228 4.778 4.550 0.000 0.000 0.287 293 Y C 1.429 177.138 175.900 -0.319 0.000 1.145 293 Y CA -0.435 57.314 58.100 -0.585 0.000 1.249 293 Y CB 0.371 38.516 38.460 -0.526 0.000 1.152 293 Y HN 0.813 nan 8.280 nan 0.000 0.532 294 G N 0.259 109.043 108.800 -0.027 0.000 2.583 294 G HA2 0.043 4.004 3.960 0.001 0.000 0.275 294 G HA3 0.043 4.004 3.960 0.001 0.000 0.275 294 G C 0.884 175.802 174.900 0.031 0.000 1.342 294 G CA -0.427 44.685 45.100 0.020 0.000 1.030 294 G HN 0.348 nan 8.290 nan 0.000 0.520 295 R N -1.456 118.958 120.500 -0.143 0.000 2.308 295 R HA 0.165 4.505 4.340 0.001 0.000 0.202 295 R C -0.005 175.890 176.300 -0.674 0.000 0.898 295 R CA 0.141 56.011 56.100 -0.384 0.000 1.046 295 R CB 0.128 30.042 30.300 -0.645 0.000 1.026 295 R HN 0.371 nan 8.270 nan 0.000 0.512 296 F N 1.207 121.068 119.950 -0.148 0.000 2.679 296 F HA 0.314 4.841 4.527 0.000 0.000 0.354 296 F C -0.837 174.936 175.800 -0.044 0.000 1.423 296 F CA -1.236 56.435 58.000 -0.548 0.000 1.141 296 F CB 0.622 39.227 39.000 -0.657 0.000 1.168 296 F HN -0.300 nan 8.300 nan 0.000 0.530 297 D N 1.558 122.141 120.400 0.306 0.000 2.316 297 D HA 0.162 4.802 4.640 0.001 0.000 0.245 297 D C 0.203 176.776 176.300 0.455 0.000 1.171 297 D CA 0.093 54.333 54.000 0.400 0.000 0.856 297 D CB 2.259 43.341 40.800 0.470 0.000 1.090 297 D HN -0.060 nan 8.370 nan 0.000 0.476 298 V N 4.231 124.372 119.914 0.377 0.000 2.450 298 V HA -0.011 4.109 4.120 0.001 0.000 0.281 298 V C 1.064 177.201 176.094 0.072 0.000 1.019 298 V CA -0.325 62.080 62.300 0.174 0.000 1.062 298 V CB -0.051 31.823 31.823 0.085 0.000 0.979 298 V HN 0.343 nan 8.190 nan 0.000 0.477 299 L N 8.740 129.910 121.223 -0.088 0.000 2.499 299 L HA 0.195 4.535 4.340 0.001 0.000 0.281 299 L C -1.598 175.094 176.870 -0.296 0.000 1.234 299 L CA -1.089 53.544 54.840 -0.345 0.000 0.839 299 L CB 0.225 42.165 42.059 -0.199 0.000 1.104 299 L HN 0.461 nan 8.230 nan 0.000 0.500 300 P HA 0.143 nan 4.420 nan 0.000 0.274 300 P C -0.903 176.351 177.300 -0.077 0.000 1.246 300 P CA -0.466 62.481 63.100 -0.254 0.000 0.795 300 P CB 0.732 32.172 31.700 -0.433 0.000 1.006 301 L N 0.974 122.239 121.223 0.070 0.000 2.331 301 L HA 0.240 4.580 4.340 0.001 0.000 0.278 301 L C 0.225 177.194 176.870 0.165 0.000 1.106 301 L CA -0.641 54.283 54.840 0.140 0.000 0.824 301 L CB 0.791 42.972 42.059 0.203 0.000 1.142 301 L HN 0.085 nan 8.230 nan 0.000 0.443 302 V N 5.994 126.007 119.914 0.165 0.000 2.313 302 V HA 0.374 4.495 4.120 0.001 0.000 0.278 302 V C 0.026 176.118 176.094 -0.003 0.000 1.017 302 V CA -0.301 62.032 62.300 0.055 0.000 0.823 302 V CB 1.249 33.126 31.823 0.090 0.000 1.010 302 V HN 0.493 nan 8.190 nan 0.000 0.443 303 L N 5.049 126.259 121.223 -0.021 0.000 2.333 303 L HA 0.620 4.960 4.340 0.001 0.000 0.280 303 L C -0.227 176.550 176.870 -0.155 0.000 1.004 303 L CA -0.383 54.445 54.840 -0.021 0.000 0.820 303 L CB 1.924 44.033 42.059 0.083 0.000 1.247 303 L HN 0.597 nan 8.230 nan 0.000 0.416 304 Q N 2.963 122.665 119.800 -0.163 0.000 2.333 304 Q HA 0.732 5.072 4.340 0.001 0.000 0.265 304 Q C -1.349 174.510 176.000 -0.234 0.000 0.989 304 Q CA -0.592 55.085 55.803 -0.209 0.000 0.842 304 Q CB 2.136 30.823 28.738 -0.084 0.000 1.262 304 Q HN 0.773 nan 8.270 nan 0.000 0.451 305 A N 3.675 126.293 122.820 -0.337 0.000 2.330 305 A HA 0.431 4.752 4.320 0.001 0.000 0.327 305 A C -0.107 176.993 177.584 -0.807 0.000 1.155 305 A CA -0.127 51.482 52.037 -0.713 0.000 0.803 305 A CB 1.040 19.860 19.000 -0.301 0.000 1.208 305 A HN 1.038 nan 8.150 nan 0.000 0.477 306 D N 0.888 120.407 120.400 -1.469 0.000 2.983 306 D HA -0.170 4.470 4.640 0.001 0.000 0.225 306 D C 1.152 177.311 176.300 -0.234 0.000 1.174 306 D CA 2.992 56.638 54.000 -0.589 0.000 0.831 306 D CB -1.052 39.608 40.800 -0.232 0.000 1.104 306 D HN 2.143 nan 8.370 nan 0.000 0.421 307 G N -1.678 106.959 108.800 -0.272 0.000 2.176 307 G HA2 -0.374 3.586 3.960 0.001 0.000 0.253 307 G HA3 -0.374 3.586 3.960 0.001 0.000 0.253 307 G C 0.333 175.182 174.900 -0.085 0.000 0.979 307 G CA 0.613 45.624 45.100 -0.149 0.000 0.641 307 G HN 0.588 nan 8.290 nan 0.000 0.530 308 Q N 1.131 120.854 119.800 -0.129 0.000 2.535 308 Q HA 0.448 4.788 4.340 0.001 0.000 0.228 308 Q C 0.425 176.356 176.000 -0.114 0.000 1.062 308 Q CA 0.030 55.785 55.803 -0.081 0.000 0.967 308 Q CB 0.314 28.993 28.738 -0.097 0.000 1.273 308 Q HN 0.370 nan 8.270 nan 0.000 0.554 309 D N 1.984 122.340 120.400 -0.073 0.000 2.449 309 D HA 0.068 4.708 4.640 0.001 0.000 0.236 309 D C -2.137 173.936 176.300 -0.379 0.000 1.149 309 D CA -0.810 53.050 54.000 -0.233 0.000 0.878 309 D CB -0.034 40.794 40.800 0.047 0.000 1.198 309 D HN 0.291 nan 8.370 nan 0.000 0.446 310 P HA 0.119 nan 4.420 nan 0.000 0.272 310 P C -0.669 176.406 177.300 -0.375 0.000 1.230 310 P CA -0.166 62.523 63.100 -0.684 0.000 0.788 310 P CB 0.964 31.832 31.700 -1.386 0.000 0.949 311 E N -0.160 119.882 120.200 -0.263 0.000 2.277 311 E HA 0.450 4.801 4.350 0.001 0.000 0.266 311 E C -0.915 175.455 176.600 -0.383 0.000 0.901 311 E CA -1.207 55.013 56.400 -0.299 0.000 0.782 311 E CB 1.969 31.506 29.700 -0.271 0.000 1.228 311 E HN 0.092 nan 8.360 nan 0.000 0.424 312 V N 2.763 122.357 119.914 -0.534 0.000 2.394 312 V HA 0.363 4.484 4.120 0.001 0.000 0.282 312 V C -0.951 174.763 176.094 -0.634 0.000 1.031 312 V CA -0.456 61.601 62.300 -0.404 0.000 0.881 312 V CB 0.079 31.757 31.823 -0.241 0.000 0.982 312 V HN 0.509 nan 8.190 nan 0.000 0.451 313 F N 2.547 122.420 119.950 -0.128 0.000 2.496 313 F HA 0.432 4.959 4.527 0.000 0.000 0.341 313 F C 0.586 176.355 175.800 -0.052 0.000 1.134 313 F CA -0.814 57.073 58.000 -0.188 0.000 0.968 313 F CB 1.421 40.242 39.000 -0.297 0.000 1.205 313 F HN 0.408 nan 8.300 nan 0.000 0.436 314 E N 3.840 124.107 120.200 0.112 0.000 2.414 314 E HA 0.101 4.451 4.350 0.001 0.000 0.263 314 E C 0.067 176.824 176.600 0.260 0.000 1.000 314 E CA 0.182 56.683 56.400 0.167 0.000 0.914 314 E CB 1.206 31.002 29.700 0.160 0.000 0.948 314 E HN 0.543 nan 8.360 nan 0.000 0.444 315 I N 5.002 125.705 120.570 0.222 0.000 2.452 315 I HA 0.052 4.222 4.170 0.001 0.000 0.287 315 I C -1.934 174.285 176.117 0.171 0.000 1.079 315 I CA -1.886 59.545 61.300 0.217 0.000 1.387 315 I CB 0.241 38.291 38.000 0.083 0.000 1.404 315 I HN 0.084 nan 8.210 nan 0.000 0.522 316 P HA 0.009 nan 4.420 nan 0.000 0.258 316 P C -2.022 175.326 177.300 0.081 0.000 1.187 316 P CA -0.746 62.431 63.100 0.129 0.000 0.767 316 P CB 0.043 31.816 31.700 0.122 0.000 0.770 317 P HA -0.219 nan 4.420 nan 0.000 0.217 317 P C 0.994 178.322 177.300 0.047 0.000 1.148 317 P CA 1.440 64.580 63.100 0.067 0.000 0.828 317 P CB -0.177 31.566 31.700 0.071 0.000 0.783 318 D N -0.615 119.809 120.400 0.041 0.000 2.310 318 D HA -0.111 4.529 4.640 0.001 0.000 0.212 318 D C 1.686 177.996 176.300 0.016 0.000 0.965 318 D CA 0.782 54.798 54.000 0.027 0.000 0.879 318 D CB -0.641 40.174 40.800 0.025 0.000 0.921 318 D HN 0.257 nan 8.370 nan 0.000 0.510 319 L N 0.778 122.009 121.223 0.015 0.000 2.478 319 L HA 0.049 4.389 4.340 0.001 0.000 0.223 319 L C 0.601 177.468 176.870 -0.005 0.000 1.140 319 L CA 0.151 54.989 54.840 -0.004 0.000 0.842 319 L CB 0.340 42.386 42.059 -0.022 0.000 0.953 319 L HN -0.124 nan 8.230 nan 0.000 0.452 320 V N 1.881 121.798 119.914 0.006 0.000 2.320 320 V HA 0.175 4.295 4.120 0.001 0.000 0.265 320 V C 0.170 176.277 176.094 0.021 0.000 1.048 320 V CA -0.324 61.978 62.300 0.004 0.000 0.865 320 V CB 1.594 33.419 31.823 0.004 0.000 1.043 320 V HN 0.117 nan 8.190 nan 0.000 0.474 321 L N 5.627 126.865 121.223 0.025 0.000 2.319 321 L HA 0.475 4.815 4.340 0.001 0.000 0.280 321 L C 0.059 176.949 176.870 0.034 0.000 1.099 321 L CA 0.040 54.892 54.840 0.019 0.000 0.828 321 L CB 0.739 42.807 42.059 0.015 0.000 1.150 321 L HN 0.662 nan 8.230 nan 0.000 0.442 322 E N 3.920 124.121 120.200 0.001 0.000 2.222 322 E HA 0.344 4.694 4.350 0.001 0.000 0.267 322 E C -1.187 175.346 176.600 -0.111 0.000 0.884 322 E CA -0.888 55.506 56.400 -0.010 0.000 0.764 322 E CB 2.788 32.499 29.700 0.018 0.000 1.169 322 E HN 0.352 nan 8.360 nan 0.000 0.413 323 V N 2.400 122.193 119.914 -0.202 0.000 2.406 323 V HA 0.136 4.256 4.120 0.001 0.000 0.272 323 V C 0.324 176.305 176.094 -0.188 0.000 1.043 323 V CA -0.218 61.882 62.300 -0.333 0.000 0.915 323 V CB 1.235 32.566 31.823 -0.820 0.000 0.988 323 V HN 0.650 nan 8.190 nan 0.000 0.466 324 T N 7.295 121.754 114.554 -0.158 0.000 2.743 324 T HA 0.407 4.758 4.350 0.001 0.000 0.293 324 T C 0.031 174.672 174.700 -0.099 0.000 0.945 324 T CA -0.830 61.200 62.100 -0.116 0.000 1.030 324 T CB 0.111 68.921 68.868 -0.097 0.000 0.912 324 T HN 0.417 nan 8.240 nan 0.000 0.483 325 M N 4.741 124.301 119.600 -0.067 0.000 2.219 325 M HA 0.416 4.897 4.480 0.001 0.000 0.353 325 M C 0.401 176.665 176.300 -0.061 0.000 1.304 325 M CA 0.315 55.588 55.300 -0.046 0.000 1.115 325 M CB 0.063 32.655 32.600 -0.015 0.000 1.664 325 M HN 0.702 nan 8.290 nan 0.000 0.459 336 L N 1.005 122.271 121.223 0.072 0.000 2.353 336 L HA 0.089 4.429 4.340 0.001 0.000 0.220 336 L C 1.409 178.344 176.870 0.109 0.000 1.133 336 L CA 1.354 56.246 54.840 0.086 0.000 0.798 336 L CB -0.390 41.722 42.059 0.089 0.000 0.922 336 L HN 0.418 nan 8.230 nan 0.000 0.445 337 G N 0.868 109.725 108.800 0.095 0.000 2.225 337 G HA2 -0.258 3.702 3.960 0.001 0.000 0.264 337 G HA3 -0.258 3.702 3.960 0.001 0.000 0.264 337 G C -0.024 174.980 174.900 0.173 0.000 1.060 337 G CA -0.243 44.928 45.100 0.117 0.000 0.833 337 G HN 0.233 nan 8.290 nan 0.000 0.498 338 L N -0.140 121.150 121.223 0.113 0.000 2.292 338 L HA 0.707 5.048 4.340 0.001 0.000 0.284 338 L C 0.690 177.505 176.870 -0.091 0.000 1.065 338 L CA -0.483 54.433 54.840 0.126 0.000 0.806 338 L CB 1.383 43.525 42.059 0.138 0.000 1.175 338 L HN 0.521 nan 8.230 nan 0.000 0.431 339 K N 2.237 122.426 120.400 -0.352 0.000 2.548 339 K HA 0.576 4.897 4.320 0.001 0.000 0.282 339 K C -1.869 174.723 176.600 -0.014 0.000 1.006 339 K CA -1.073 55.041 56.287 -0.288 0.000 0.892 339 K CB 2.615 34.858 32.500 -0.429 0.000 1.499 339 K HN 0.564 nan 8.250 nan 0.000 0.433 340 W N 1.703 122.940 121.300 -0.105 0.000 3.248 340 W HA 0.312 4.973 4.660 0.001 0.000 0.311 340 W C -1.417 175.145 176.519 0.072 0.000 1.258 340 W CA -0.858 56.538 57.345 0.084 0.000 1.191 340 W CB 1.664 31.113 29.460 -0.018 0.000 1.389 340 W HN 0.707 nan 8.180 nan 0.000 0.561 341 Y N 1.178 121.354 120.300 -0.207 0.000 2.304 341 Y HA 0.548 5.098 4.550 0.000 0.000 0.327 341 Y C 0.731 176.791 175.900 0.266 0.000 1.209 341 Y CA 0.125 58.167 58.100 -0.096 0.000 1.299 341 Y CB 0.444 38.690 38.460 -0.357 0.000 1.249 341 Y HN 0.346 nan 8.280 nan 0.000 0.519 342 A N 2.865 125.900 122.820 0.360 0.000 2.021 342 A HA 0.063 4.383 4.320 0.001 0.000 0.216 342 A C 0.537 178.383 177.584 0.435 0.000 1.163 342 A CA 0.343 52.656 52.037 0.459 0.000 0.676 342 A CB -0.243 18.873 19.000 0.193 0.000 0.818 342 A HN 0.689 nan 8.150 nan 0.000 0.453 343 L N 2.057 123.462 121.223 0.303 0.000 2.272 343 L HA 0.428 4.768 4.340 0.001 0.000 0.284 343 L C -2.631 174.283 176.870 0.072 0.000 1.045 343 L CA -2.344 52.572 54.840 0.126 0.000 0.842 343 L CB 1.370 43.473 42.059 0.075 0.000 1.224 343 L HN -0.050 nan 8.230 nan 0.000 0.430 344 P HA 0.362 nan 4.420 nan 0.000 0.288 344 P C -1.381 175.837 177.300 -0.138 0.000 1.363 344 P CA -0.256 62.759 63.100 -0.141 0.000 0.837 344 P CB 1.270 32.699 31.700 -0.451 0.000 0.981 345 A N 4.265 126.989 122.820 -0.160 0.000 2.357 345 A HA 0.461 4.781 4.320 0.001 0.000 0.295 345 A C -0.376 176.966 177.584 -0.404 0.000 1.121 345 A CA -0.704 51.166 52.037 -0.278 0.000 0.742 345 A CB 1.163 20.000 19.000 -0.271 0.000 1.181 345 A HN 0.290 nan 8.150 nan 0.000 0.454 346 V N 2.475 121.981 119.914 -0.679 0.000 2.470 346 V HA 0.353 4.474 4.120 0.001 0.000 0.276 346 V C 1.254 176.910 176.094 -0.729 0.000 1.040 346 V CA 0.919 62.757 62.300 -0.769 0.000 1.008 346 V CB 0.928 32.045 31.823 -1.178 0.000 0.990 346 V HN 1.105 nan 8.190 nan 0.000 0.477 347 A N 4.371 126.941 122.820 -0.415 0.000 2.288 347 A HA 0.129 4.449 4.320 0.001 0.000 0.216 347 A C 1.311 178.795 177.584 -0.166 0.000 1.199 347 A CA 0.457 52.327 52.037 -0.278 0.000 0.891 347 A CB -0.061 18.815 19.000 -0.206 0.000 0.923 347 A HN 0.836 nan 8.150 nan 0.000 0.500 348 N N -1.051 117.553 118.700 -0.159 0.000 2.197 348 N HA 0.237 4.977 4.740 0.001 0.000 0.228 348 N C 0.006 175.507 175.510 -0.014 0.000 1.212 348 N CA -0.141 52.871 53.050 -0.063 0.000 0.883 348 N CB -0.262 38.189 38.487 -0.061 0.000 1.107 348 N HN 0.341 nan 8.380 nan 0.000 0.519 349 M N 0.372 119.961 119.600 -0.018 0.000 2.369 349 M HA 0.407 4.887 4.480 0.001 0.000 0.291 349 M C -0.519 175.868 176.300 0.146 0.000 1.178 349 M CA -0.904 54.430 55.300 0.057 0.000 0.996 349 M CB 1.764 34.386 32.600 0.036 0.000 1.472 349 M HN 0.051 nan 8.290 nan 0.000 0.496 350 L N 1.770 123.117 121.223 0.206 0.000 2.362 350 L HA 0.558 4.898 4.340 0.001 0.000 0.275 350 L C -1.586 175.473 176.870 0.315 0.000 0.998 350 L CA -1.017 53.968 54.840 0.241 0.000 0.820 350 L CB 1.584 43.750 42.059 0.178 0.000 1.270 350 L HN 0.566 nan 8.230 nan 0.000 0.415 351 L N 4.854 126.264 121.223 0.312 0.000 2.265 351 L HA 0.450 4.790 4.340 0.001 0.000 0.288 351 L C -0.325 176.677 176.870 0.220 0.000 1.058 351 L CA 0.391 55.343 54.840 0.187 0.000 0.809 351 L CB 1.015 43.139 42.059 0.109 0.000 1.179 351 L HN 0.626 nan 8.230 nan 0.000 0.429 352 E N 4.658 124.948 120.200 0.150 0.000 2.191 352 E HA 0.523 4.873 4.350 0.001 0.000 0.278 352 E C -1.801 174.803 176.600 0.006 0.000 0.972 352 E CA -0.409 56.069 56.400 0.130 0.000 0.804 352 E CB 1.901 31.765 29.700 0.274 0.000 1.110 352 E HN 0.516 nan 8.360 nan 0.000 0.394 353 V N 2.998 122.884 119.914 -0.047 0.000 2.737 353 V HA 0.451 4.572 4.120 0.001 0.000 0.298 353 V C 0.230 176.190 176.094 -0.224 0.000 1.163 353 V CA 0.508 62.673 62.300 -0.226 0.000 0.925 353 V CB 1.189 32.764 31.823 -0.414 0.000 1.037 353 V HN 0.870 nan 8.190 nan 0.000 0.433 354 G N 4.296 113.024 108.800 -0.121 0.000 2.321 354 G HA2 0.067 4.028 3.960 0.001 0.000 0.287 354 G HA3 0.067 4.028 3.960 0.001 0.000 0.287 354 G C 1.676 176.694 174.900 0.198 0.000 1.018 354 G CA 1.386 46.580 45.100 0.157 0.000 0.855 354 G HN 2.779 nan 8.290 nan 0.000 0.507 355 G N -2.116 106.696 108.800 0.020 0.000 2.199 355 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 355 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 355 G C 0.480 175.344 174.900 -0.061 0.000 0.982 355 G CA 0.529 45.594 45.100 -0.058 0.000 0.632 355 G HN 1.294 nan 8.290 nan 0.000 0.529 356 L N 0.523 121.695 121.223 -0.084 0.000 2.375 356 L HA 0.645 4.986 4.340 0.001 0.000 0.271 356 L C 0.344 177.073 176.870 -0.235 0.000 1.107 356 L CA -0.504 54.202 54.840 -0.224 0.000 0.806 356 L CB 1.104 42.956 42.059 -0.345 0.000 1.146 356 L HN 0.183 nan 8.230 nan 0.000 0.447 357 E N 2.013 122.001 120.200 -0.353 0.000 2.210 357 E HA 0.397 4.747 4.350 0.001 0.000 0.266 357 E C -1.551 174.807 176.600 -0.403 0.000 0.883 357 E CA -0.430 55.830 56.400 -0.233 0.000 0.761 357 E CB 2.001 31.611 29.700 -0.150 0.000 1.156 357 E HN 0.275 nan 8.360 nan 0.000 0.412 358 F N 3.290 123.238 119.950 -0.004 0.000 2.310 358 F HA 0.293 4.820 4.527 0.000 0.000 0.365 358 F C -1.786 174.062 175.800 0.080 0.000 1.080 358 F CA -2.149 55.869 58.000 0.030 0.000 1.187 358 F CB 1.309 40.318 39.000 0.014 0.000 1.465 358 F HN 0.355 nan 8.300 nan 0.000 0.496 359 P HA -0.025 nan 4.420 nan 0.000 0.230 359 P C -0.064 177.351 177.300 0.191 0.000 1.158 359 P CA 0.609 63.802 63.100 0.154 0.000 0.769 359 P CB 0.451 32.212 31.700 0.101 0.000 0.807 360 A N 0.272 123.253 122.820 0.268 0.000 2.363 360 A HA 0.562 4.882 4.320 0.001 0.000 0.296 360 A C -0.219 177.604 177.584 0.399 0.000 1.237 360 A CA -0.453 51.765 52.037 0.303 0.000 0.773 360 A CB 0.251 19.420 19.000 0.283 0.000 1.153 360 A HN 0.276 nan 8.150 nan 0.000 0.473 361 C N 0.885 120.355 119.300 0.284 0.000 3.079 361 C HA 0.472 4.932 4.460 0.001 0.000 0.246 361 C C -2.920 172.149 174.990 0.132 0.000 1.025 361 C CA -1.568 57.572 59.018 0.204 0.000 1.081 361 C CB -0.376 27.484 27.740 0.201 0.000 1.757 361 C HN 0.566 nan 8.230 nan 0.000 0.646 362 P HA 0.424 nan 4.420 nan 0.000 0.269 362 P C -0.586 176.672 177.300 -0.071 0.000 1.209 362 P CA 0.814 63.825 63.100 -0.148 0.000 0.776 362 P CB 0.598 32.187 31.700 -0.184 0.000 0.876 363 F N -0.274 119.562 119.950 -0.191 0.000 2.643 363 F HA 0.670 5.197 4.527 0.001 0.000 0.314 363 F C -0.965 174.723 175.800 -0.186 0.000 1.096 363 F CA -1.180 56.728 58.000 -0.154 0.000 0.953 363 F CB 1.567 40.337 39.000 -0.383 0.000 1.345 363 F HN 0.370 nan 8.300 nan 0.000 0.468 364 N N -0.087 118.716 118.700 0.172 0.000 2.416 364 N HA 0.714 5.454 4.740 0.001 0.000 0.276 364 N C -1.133 174.339 175.510 -0.062 0.000 1.261 364 N CA -0.421 52.648 53.050 0.032 0.000 0.790 364 N CB 2.084 40.613 38.487 0.070 0.000 1.554 364 N HN 1.060 nan 8.380 nan 0.000 0.481 365 G N -0.694 108.020 108.800 -0.143 0.000 3.302 365 G HA2 0.692 4.652 3.960 0.001 0.000 0.170 365 G HA3 0.692 4.652 3.960 0.001 0.000 0.170 365 G C -1.589 173.234 174.900 -0.127 0.000 1.119 365 G CA -0.648 44.265 45.100 -0.311 0.000 0.826 365 G HN 0.721 nan 8.290 nan 0.000 0.646 366 W N -1.877 119.395 121.300 -0.047 0.000 3.032 366 W HA 0.791 5.451 4.660 0.000 0.000 0.341 366 W C -1.525 174.930 176.519 -0.107 0.000 1.202 366 W CA -2.245 55.044 57.345 -0.094 0.000 1.132 366 W CB 0.183 29.651 29.460 0.013 0.000 1.465 366 W HN 0.423 nan 8.180 nan 0.000 0.576 367 Y N 2.188 122.689 120.300 0.334 0.000 2.457 367 Y HA 0.039 4.589 4.550 0.000 0.000 0.341 367 Y C 1.840 177.831 175.900 0.150 0.000 1.240 367 Y CA -0.157 58.019 58.100 0.127 0.000 1.437 367 Y CB 0.482 38.890 38.460 -0.087 0.000 1.328 367 Y HN 0.240 nan 8.280 nan 0.000 0.588 368 M N 0.945 120.688 119.600 0.240 0.000 2.216 368 M HA 0.180 4.660 4.480 0.001 0.000 0.264 368 M C 0.946 177.263 176.300 0.030 0.000 1.080 368 M CA 1.412 56.789 55.300 0.127 0.000 1.153 368 M CB -1.030 31.615 32.600 0.076 0.000 1.356 368 M HN 0.914 nan 8.290 nan 0.000 0.432 414 V N 2.134 122.050 119.914 0.003 0.000 2.326 414 V HA 0.492 4.612 4.120 0.001 0.000 0.249 414 V C 1.285 177.383 176.094 0.007 0.000 1.114 414 V CA 0.334 62.628 62.300 -0.010 0.000 1.028 414 V CB 0.304 32.113 31.823 -0.023 0.000 1.170 414 V HN 0.496 nan 8.190 nan 0.000 0.494 415 A N 4.306 127.130 122.820 0.008 0.000 2.235 415 A HA 0.077 4.397 4.320 0.001 0.000 0.208 415 A C 1.856 179.491 177.584 0.085 0.000 1.172 415 A CA 0.500 52.562 52.037 0.041 0.000 0.786 415 A CB -0.097 18.899 19.000 -0.007 0.000 0.804 415 A HN 0.571 nan 8.150 nan 0.000 0.479 416 V N -0.013 119.932 119.914 0.052 0.000 2.229 416 V HA -0.221 3.899 4.120 0.001 0.000 0.243 416 V C 2.461 178.635 176.094 0.134 0.000 1.042 416 V CA 1.592 63.946 62.300 0.091 0.000 1.000 416 V CB -0.667 31.116 31.823 -0.066 0.000 0.637 416 V HN 0.526 nan 8.190 nan 0.000 0.446 417 L N 0.010 121.260 121.223 0.045 0.000 2.089 417 L HA -0.264 4.077 4.340 0.001 0.000 0.213 417 L C 2.494 179.445 176.870 0.135 0.000 1.079 417 L CA 2.669 57.544 54.840 0.057 0.000 0.758 417 L CB -1.475 40.605 42.059 0.035 0.000 0.891 417 L HN 0.604 nan 8.230 nan 0.000 0.433 418 H N -0.529 118.566 119.070 0.041 0.000 2.343 418 H HA -0.040 4.516 4.556 0.001 0.000 0.303 418 H C 2.349 177.702 175.328 0.041 0.000 1.068 418 H CA 1.735 57.798 56.048 0.024 0.000 1.359 418 H CB 0.175 29.925 29.762 -0.020 0.000 1.402 418 H HN 0.110 nan 8.280 nan 0.000 0.515 419 S N -0.281 115.361 115.700 -0.096 0.000 2.368 419 S HA -0.100 4.370 4.470 0.001 0.000 0.225 419 S C 1.922 176.455 174.600 -0.111 0.000 1.030 419 S CA 1.235 59.328 58.200 -0.178 0.000 0.999 419 S CB -0.424 62.742 63.200 -0.058 0.000 0.844 419 S HN 0.309 nan 8.310 nan 0.000 0.459 420 F N 1.878 121.770 119.950 -0.096 0.000 2.113 420 F HA -0.068 4.460 4.527 0.001 0.000 0.297 420 F C 2.716 178.481 175.800 -0.058 0.000 1.103 420 F CA 1.171 59.143 58.000 -0.047 0.000 1.248 420 F CB -0.530 38.467 39.000 -0.005 0.000 0.999 420 F HN 0.177 nan 8.300 nan 0.000 0.475 421 Q N -0.470 119.408 119.800 0.130 0.000 2.119 421 Q HA -0.214 4.126 4.340 0.001 0.000 0.201 421 Q C 2.004 177.988 176.000 -0.026 0.000 0.972 421 Q CA 1.306 57.141 55.803 0.055 0.000 0.847 421 Q CB -0.145 28.631 28.738 0.063 0.000 0.903 421 Q HN 0.051 nan 8.270 nan 0.000 0.433 422 K N 0.877 121.200 120.400 -0.129 0.000 2.228 422 K HA -0.072 4.248 4.320 0.001 0.000 0.202 422 K C 1.180 177.700 176.600 -0.134 0.000 1.051 422 K CA 1.165 57.346 56.287 -0.177 0.000 0.960 422 K CB 0.322 32.574 32.500 -0.413 0.000 0.743 422 K HN 0.126 nan 8.250 nan 0.000 0.458 423 Q N 0.178 119.896 119.800 -0.136 0.000 2.280 423 Q HA 0.200 4.540 4.340 0.001 0.000 0.201 423 Q C -0.599 175.352 176.000 -0.081 0.000 0.890 423 Q CA -0.187 55.544 55.803 -0.121 0.000 0.947 423 Q CB 0.419 29.054 28.738 -0.172 0.000 1.081 423 Q HN 0.229 nan 8.270 nan 0.000 0.502 424 N N 0.347 119.019 118.700 -0.047 0.000 2.725 424 N HA -0.148 4.593 4.740 0.001 0.000 0.251 424 N C -1.304 174.202 175.510 -0.006 0.000 1.031 424 N CA 0.475 53.515 53.050 -0.016 0.000 0.720 424 N CB -0.997 37.477 38.487 -0.023 0.000 0.930 424 N HN 0.026 nan 8.380 nan 0.000 0.543 425 V N 1.132 121.060 119.914 0.024 0.000 2.394 425 V HA 0.194 4.314 4.120 0.001 0.000 0.282 425 V C 1.015 177.233 176.094 0.207 0.000 1.031 425 V CA -0.477 61.879 62.300 0.094 0.000 0.881 425 V CB 1.842 33.679 31.823 0.024 0.000 0.982 425 V HN 0.160 nan 8.190 nan 0.000 0.451 426 T N 7.355 121.959 114.554 0.084 0.000 2.934 426 T HA 0.359 4.709 4.350 0.001 0.000 0.306 426 T C 0.010 174.721 174.700 0.018 0.000 1.042 426 T CA 0.604 62.651 62.100 -0.089 0.000 1.145 426 T CB -0.160 68.484 68.868 -0.374 0.000 0.982 426 T HN 0.646 nan 8.240 nan 0.000 0.544 427 I N -0.074 120.449 120.570 -0.079 0.000 3.174 427 I HA 0.622 4.792 4.170 0.001 0.000 0.313 427 I C -0.201 175.892 176.117 -0.040 0.000 1.155 427 I CA -1.665 59.642 61.300 0.011 0.000 0.977 427 I CB 1.986 39.967 38.000 -0.031 0.000 1.248 427 I HN 0.354 nan 8.210 nan 0.000 0.453 428 M N 3.959 123.673 119.600 0.190 0.000 3.706 428 M HA 0.194 4.674 4.480 0.001 0.000 0.204 428 M C -0.541 175.778 176.300 0.032 0.000 1.455 428 M CA -0.380 55.052 55.300 0.220 0.000 1.659 428 M CB -1.791 31.018 32.600 0.349 0.000 1.076 428 M HN 0.695 nan 8.290 nan 0.000 0.577 429 D N -1.529 118.858 120.400 -0.022 0.000 2.433 429 D HA 0.067 4.708 4.640 0.001 0.000 0.255 429 D C 0.737 176.997 176.300 -0.066 0.000 1.226 429 D CA 0.078 54.036 54.000 -0.070 0.000 1.015 429 D CB 0.287 41.095 40.800 0.014 0.000 1.091 429 D HN 0.500 nan 8.370 nan 0.000 0.527 430 H N -2.259 116.850 119.070 0.066 0.000 2.353 430 H HA -0.144 4.412 4.556 0.001 0.000 0.300 430 H C 1.844 177.223 175.328 0.084 0.000 1.090 430 H CA 1.967 58.052 56.048 0.062 0.000 1.327 430 H CB -0.173 29.620 29.762 0.053 0.000 1.383 430 H HN 0.559 nan 8.280 nan 0.000 0.508 431 H N 0.123 119.265 119.070 0.120 0.000 2.293 431 H HA -0.133 4.424 4.556 0.000 0.000 0.300 431 H C 1.535 176.883 175.328 0.033 0.000 1.082 431 H CA 1.831 57.916 56.048 0.062 0.000 1.308 431 H CB 0.039 29.820 29.762 0.032 0.000 1.375 431 H HN 0.276 nan 8.280 nan 0.000 0.495 432 T N 1.025 115.427 114.554 -0.253 0.000 2.788 432 T HA -0.078 4.273 4.350 0.001 0.000 0.268 432 T C 2.233 176.883 174.700 -0.084 0.000 1.044 432 T CA 1.078 62.981 62.100 -0.329 0.000 1.139 432 T CB -0.545 68.135 68.868 -0.313 0.000 0.867 432 T HN 0.534 nan 8.240 nan 0.000 0.454 433 A N 1.041 123.875 122.820 0.023 0.000 1.865 433 A HA -0.141 4.179 4.320 0.001 0.000 0.217 433 A C 2.591 180.239 177.584 0.107 0.000 1.191 433 A CA 2.283 54.377 52.037 0.096 0.000 0.623 433 A CB -1.173 17.870 19.000 0.072 0.000 0.826 433 A HN 0.451 nan 8.150 nan 0.000 0.444 434 S N -1.067 114.683 115.700 0.082 0.000 2.355 434 S HA -0.183 4.287 4.470 0.001 0.000 0.222 434 S C 2.064 176.731 174.600 0.111 0.000 1.031 434 S CA 1.589 59.855 58.200 0.111 0.000 0.993 434 S CB -0.333 62.930 63.200 0.106 0.000 0.859 434 S HN 0.667 nan 8.310 nan 0.000 0.453 435 E N 0.557 120.756 120.200 -0.003 0.000 2.038 435 E HA -0.149 4.201 4.350 0.001 0.000 0.195 435 E C 2.154 178.767 176.600 0.022 0.000 1.000 435 E CA 1.684 58.061 56.400 -0.038 0.000 0.803 435 E CB -0.282 29.283 29.700 -0.224 0.000 0.750 435 E HN 0.697 nan 8.360 nan 0.000 0.448 436 S N -0.107 115.629 115.700 0.060 0.000 2.383 436 S HA -0.184 4.286 4.470 0.001 0.000 0.227 436 S C 1.951 176.638 174.600 0.145 0.000 1.026 436 S CA 0.948 59.237 58.200 0.150 0.000 0.981 436 S CB -0.692 62.711 63.200 0.338 0.000 0.818 436 S HN 0.423 nan 8.310 nan 0.000 0.472 437 F N 1.861 121.830 119.950 0.031 0.000 2.171 437 F HA 0.051 4.579 4.527 0.001 0.000 0.300 437 F C 2.303 178.119 175.800 0.026 0.000 1.090 437 F CA 1.488 59.498 58.000 0.016 0.000 1.293 437 F CB -0.441 38.559 39.000 0.000 0.000 1.013 437 F HN 0.247 nan 8.300 nan 0.000 0.486 438 M N 0.914 120.565 119.600 0.086 0.000 2.067 438 M HA -0.200 4.281 4.480 0.001 0.000 0.260 438 M C 2.018 178.248 176.300 -0.117 0.000 1.069 438 M CA 1.980 57.270 55.300 -0.016 0.000 1.117 438 M CB -0.523 32.104 32.600 0.044 0.000 1.334 438 M HN 0.007 nan 8.290 nan 0.000 0.407 439 K N -1.507 118.853 120.400 -0.066 0.000 2.057 439 K HA -0.235 4.085 4.320 0.001 0.000 0.207 439 K C 2.145 178.646 176.600 -0.165 0.000 1.049 439 K CA 1.826 58.065 56.287 -0.081 0.000 0.931 439 K CB -0.680 31.810 32.500 -0.016 0.000 0.714 439 K HN 0.550 nan 8.250 nan 0.000 0.440 440 H N 0.634 119.523 119.070 -0.302 0.000 2.319 440 H HA -0.133 4.423 4.556 0.000 0.000 0.297 440 H C 1.998 176.989 175.328 -0.562 0.000 1.097 440 H CA 1.969 57.735 56.048 -0.470 0.000 1.285 440 H CB 0.005 29.423 29.762 -0.573 0.000 1.368 440 H HN -0.018 nan 8.280 nan 0.000 0.495 441 M N 0.413 119.606 119.600 -0.679 0.000 2.229 441 M HA -0.087 4.393 4.480 0.001 0.000 0.264 441 M C 1.996 178.002 176.300 -0.490 0.000 1.063 441 M CA 1.483 56.379 55.300 -0.672 0.000 1.114 441 M CB -0.142 32.118 32.600 -0.568 0.000 1.387 441 M HN 0.430 nan 8.290 nan 0.000 0.420 442 Q N -0.648 118.930 119.800 -0.371 0.000 2.230 442 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 442 Q C 0.354 176.108 176.000 -0.409 0.000 0.963 442 Q CA 0.676 56.308 55.803 -0.285 0.000 0.866 442 Q CB -0.374 28.274 28.738 -0.151 0.000 0.931 442 Q HN 0.612 nan 8.270 nan 0.000 0.452 443 N N 1.888 120.300 118.700 -0.480 0.000 3.085 443 N HA -0.019 4.721 4.740 0.001 0.000 0.313 443 N C -0.753 174.269 175.510 -0.813 0.000 1.277 443 N CA 0.031 52.738 53.050 -0.571 0.000 1.150 443 N CB 0.075 38.289 38.487 -0.455 0.000 1.437 443 N HN 0.201 nan 8.380 nan 0.000 0.558 444 E N 0.715 120.295 120.200 -1.034 0.000 2.354 444 E HA 0.245 4.595 4.350 0.001 0.000 0.283 444 E C -1.538 174.560 176.600 -0.837 0.000 0.938 444 E CA -0.543 55.344 56.400 -0.855 0.000 0.777 444 E CB 1.080 30.486 29.700 -0.490 0.000 1.222 444 E HN 0.094 nan 8.360 nan 0.000 0.423 479 L N 3.132 124.228 121.223 -0.212 0.000 2.312 479 L HA 0.812 5.152 4.340 0.001 0.000 0.281 479 L C 0.304 177.126 176.870 -0.080 0.000 1.070 479 L CA 0.131 54.899 54.840 -0.121 0.000 0.805 479 L CB 1.711 43.734 42.059 -0.060 0.000 1.174 479 L HN 0.730 nan 8.230 nan 0.000 0.434 480 S N 3.460 119.173 115.700 0.021 0.000 2.546 480 S HA 0.593 5.063 4.470 0.001 0.000 0.272 480 S C -2.659 171.972 174.600 0.053 0.000 1.140 480 S CA -1.118 57.116 58.200 0.057 0.000 0.920 480 S CB 1.966 65.219 63.200 0.088 0.000 1.083 480 S HN 0.218 nan 8.310 nan 0.000 0.476 481 P HA 0.473 nan 4.420 nan 0.000 0.271 481 P C -1.322 175.929 177.300 -0.082 0.000 1.233 481 P CA -0.093 62.950 63.100 -0.095 0.000 0.789 481 P CB 0.238 31.800 31.700 -0.229 0.000 0.951 482 F N 0.360 120.082 119.950 -0.381 0.000 2.665 482 F HA 0.379 4.906 4.527 0.001 0.000 0.308 482 F C -1.579 173.888 175.800 -0.554 0.000 1.112 482 F CA -0.713 56.997 58.000 -0.482 0.000 0.972 482 F CB 1.099 39.797 39.000 -0.503 0.000 1.295 482 F HN 0.161 nan 8.300 nan 0.000 0.440 483 Y N 4.624 124.474 120.300 -0.750 0.000 2.367 483 Y HA 0.433 4.983 4.550 0.001 0.000 0.342 483 Y C -0.841 174.746 175.900 -0.522 0.000 0.979 483 Y CA -0.545 57.269 58.100 -0.477 0.000 1.161 483 Y CB 0.421 38.590 38.460 -0.484 0.000 1.155 483 Y HN 0.376 nan 8.280 nan 0.000 0.503 484 Y N 1.611 121.936 120.300 0.042 0.000 2.419 484 Y HA 0.380 4.930 4.550 0.000 0.000 0.328 484 Y C -0.340 175.508 175.900 -0.086 0.000 1.162 484 Y CA -1.180 56.962 58.100 0.069 0.000 1.174 484 Y CB 0.850 39.404 38.460 0.156 0.000 1.228 484 Y HN 0.457 nan 8.280 nan 0.000 0.473 485 Y N 1.010 121.482 120.300 0.286 0.000 2.299 485 Y HA 0.264 4.814 4.550 0.000 0.000 0.335 485 Y C 0.286 176.253 175.900 0.111 0.000 1.287 485 Y CA -0.313 57.877 58.100 0.149 0.000 1.424 485 Y CB 0.506 39.028 38.460 0.102 0.000 1.326 485 Y HN 0.444 nan 8.280 nan 0.000 0.567 486 Q N 0.790 120.701 119.800 0.186 0.000 2.496 486 Q HA 0.475 4.815 4.340 0.001 0.000 0.286 486 Q C -1.231 174.745 176.000 -0.039 0.000 1.103 486 Q CA -1.248 54.582 55.803 0.046 0.000 0.813 486 Q CB 2.343 31.076 28.738 -0.008 0.000 1.444 486 Q HN 0.382 nan 8.270 nan 0.000 0.443 487 I N 1.729 122.232 120.570 -0.111 0.000 2.496 487 I HA 0.056 4.226 4.170 0.001 0.000 0.285 487 I C 0.332 176.230 176.117 -0.364 0.000 1.080 487 I CA 0.176 61.355 61.300 -0.201 0.000 1.404 487 I CB 0.326 38.217 38.000 -0.181 0.000 1.403 487 I HN 0.616 nan 8.210 nan 0.000 0.539 488 E N 8.450 128.330 120.200 -0.533 0.000 2.694 488 E HA -0.071 4.279 4.350 0.001 0.000 0.250 488 E C -1.326 174.630 176.600 -1.073 0.000 0.963 488 E CA -0.725 55.071 56.400 -1.007 0.000 0.949 488 E CB 0.434 29.213 29.700 -1.535 0.000 0.911 488 E HN 0.407 nan 8.360 nan 0.000 0.500 489 P HA -0.164 nan 4.420 nan 0.000 0.221 489 P C 0.721 177.436 177.300 -0.976 0.000 1.150 489 P CA 1.076 63.589 63.100 -0.979 0.000 0.800 489 P CB -0.066 30.847 31.700 -1.312 0.000 0.787 490 W N 1.061 121.831 121.300 -0.884 0.000 2.595 490 W HA 0.169 4.829 4.660 0.001 0.000 0.257 490 W C 1.520 178.021 176.519 -0.029 0.000 1.267 490 W CA 0.454 57.596 57.345 -0.340 0.000 1.300 490 W CB -1.273 28.216 29.460 0.048 0.000 1.120 490 W HN -0.162 nan 8.180 nan 0.000 0.618 491 K N 0.405 120.602 120.400 -0.338 0.000 2.365 491 K HA 0.021 4.341 4.320 0.001 0.000 0.197 491 K C 1.675 178.225 176.600 -0.083 0.000 1.042 491 K CA 1.594 57.793 56.287 -0.146 0.000 0.987 491 K CB -0.081 32.251 32.500 -0.281 0.000 0.779 491 K HN 0.361 nan 8.250 nan 0.000 0.484 492 T N -3.429 111.043 114.554 -0.136 0.000 2.975 492 T HA 0.024 4.374 4.350 0.001 0.000 0.261 492 T C 0.280 174.953 174.700 -0.044 0.000 0.984 492 T CA -0.376 61.670 62.100 -0.090 0.000 0.911 492 T CB -0.174 68.612 68.868 -0.135 0.000 1.127 492 T HN 0.073 nan 8.240 nan 0.000 0.514 493 H N 1.692 120.679 119.070 -0.139 0.000 2.803 493 H HA 0.462 5.019 4.556 0.001 0.000 0.330 493 H C -0.289 174.947 175.328 -0.154 0.000 1.057 493 H CA -0.915 55.030 56.048 -0.172 0.000 1.458 493 H CB 0.157 29.795 29.762 -0.206 0.000 1.470 493 H HN 0.303 nan 8.280 nan 0.000 0.560 494 I N 6.241 126.355 120.570 -0.760 0.000 2.291 494 I HA 0.035 4.206 4.170 0.001 0.000 0.292 494 I C -0.350 175.308 176.117 -0.765 0.000 1.064 494 I CA -0.465 60.525 61.300 -0.516 0.000 1.269 494 I CB 0.180 38.012 38.000 -0.279 0.000 1.418 494 I HN 0.525 nan 8.210 nan 0.000 0.485 495 W N 6.195 127.305 121.300 -0.318 0.000 2.381 495 W HA 0.099 4.760 4.660 0.000 0.000 0.321 495 W C 1.385 177.865 176.519 -0.065 0.000 1.407 495 W CA -0.427 56.859 57.345 -0.098 0.000 1.274 495 W CB 0.486 29.982 29.460 0.060 0.000 1.310 495 W HN 0.511 nan 8.180 nan 0.000 0.551 496 Q N 1.736 121.625 119.800 0.147 0.000 2.365 496 Q HA 0.079 4.420 4.340 0.001 0.000 0.203 496 Q C -0.407 175.679 176.000 0.143 0.000 0.929 496 Q CA 0.407 56.271 55.803 0.102 0.000 0.948 496 Q CB 0.120 28.886 28.738 0.046 0.000 1.043 496 Q HN 0.731 nan 8.270 nan 0.000 0.505 497 N N 0.798 119.646 118.700 0.247 0.000 3.429 497 N HA 0.013 4.753 4.740 0.001 0.000 0.221 497 N C -1.675 173.955 175.510 0.199 0.000 1.195 497 N CA -0.048 53.108 53.050 0.176 0.000 0.938 497 N CB 1.109 39.670 38.487 0.124 0.000 1.609 497 N HN 0.152 nan 8.380 nan 0.000 0.704 498 E N 0.000 120.227 120.200 0.045 0.000 2.725 498 E HA 0.000 4.350 4.350 0.001 0.000 0.291 498 E CA 0.000 56.292 56.400 -0.180 0.000 0.976 498 E CB 0.000 29.520 29.700 -0.300 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440