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 1wk8_1_B DATA FIRST_RESID 202 DATA SEQUENCE DPSVYVRFPL KEPKKLGLEK ASLLIWTTTP WTLPGNVAAA VHPEYTYAAF DATA SEQUENCE QVGDEALILE EGLGRKLLGE GTPVLKTFPG KALEGLPYTP PYPQALEKGY DATA SEQUENCE FVVLADYVSQ EDGTGIVHQA PAFGAEDLET ARVYGLPLLK TVDEEGKLLV DATA SEQUENCE EPFKGLYFRE ANRAILRDLR GRGLLFKEES YLHSYPH 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.484 176.300 0.307 0.000 2.045 202 D CA 0.000 54.141 54.000 0.234 0.000 0.868 202 D CB 0.000 40.888 40.800 0.147 0.000 0.688 203 P HA 0.307 nan 4.420 nan 0.000 0.276 203 P C -0.169 177.144 177.300 0.022 0.000 1.252 203 P CA -0.267 62.944 63.100 0.185 0.000 0.802 203 P CB 1.129 32.925 31.700 0.160 0.000 1.035 204 S N -0.683 114.987 115.700 -0.049 0.000 2.672 204 S HA 0.568 5.038 4.470 0.000 0.000 0.276 204 S C 0.127 174.527 174.600 -0.333 0.000 1.207 204 S CA -0.522 57.457 58.200 -0.369 0.000 1.002 204 S CB 0.905 63.752 63.200 -0.588 0.000 0.998 204 S HN 0.500 nan 8.310 nan 0.000 0.542 205 V N -0.382 119.186 119.914 -0.577 0.000 3.147 205 V HA 0.633 4.753 4.120 0.000 0.000 0.306 205 V C -2.101 173.870 176.094 -0.206 0.000 1.209 205 V CA -1.069 61.104 62.300 -0.210 0.000 1.023 205 V CB 1.078 32.861 31.823 -0.067 0.000 1.059 205 V HN 0.770 nan 8.190 nan 0.000 0.435 206 Y N 1.182 121.641 120.300 0.266 0.000 2.328 206 Y HA 0.781 5.331 4.550 0.000 0.000 0.337 206 Y C 0.197 176.217 175.900 0.199 0.000 1.008 206 Y CA -0.548 57.735 58.100 0.304 0.000 1.129 206 Y CB 1.986 40.718 38.460 0.453 0.000 1.185 206 Y HN 0.585 nan 8.280 nan 0.000 0.476 207 V N 4.428 124.466 119.914 0.207 0.000 2.680 207 V HA 0.499 4.619 4.120 0.000 0.000 0.309 207 V C -0.302 175.856 176.094 0.106 0.000 1.052 207 V CA -1.448 60.940 62.300 0.147 0.000 0.908 207 V CB 2.002 33.874 31.823 0.082 0.000 1.001 207 V HN 0.670 nan 8.190 nan 0.000 0.431 208 R N 2.935 123.540 120.500 0.175 0.000 2.308 208 R HA 0.454 4.794 4.340 0.000 0.000 0.305 208 R C -1.428 175.078 176.300 0.343 0.000 1.053 208 R CA -0.275 55.925 56.100 0.167 0.000 0.957 208 R CB 0.691 31.081 30.300 0.150 0.000 1.022 208 R HN 0.446 nan 8.270 nan 0.000 0.461 209 F N 4.183 124.104 119.950 -0.049 0.000 2.359 209 F HA 0.349 4.876 4.527 0.000 0.000 0.369 209 F C -2.013 173.792 175.800 0.009 0.000 1.084 209 F CA -3.494 54.469 58.000 -0.062 0.000 1.096 209 F CB 1.176 40.006 39.000 -0.283 0.000 1.335 209 F HN 0.244 nan 8.300 nan 0.000 0.457 210 P HA 0.084 nan 4.420 nan 0.000 0.268 210 P C -0.012 177.382 177.300 0.157 0.000 1.205 210 P CA -0.043 63.137 63.100 0.133 0.000 0.771 210 P CB 0.793 32.540 31.700 0.078 0.000 0.858 211 L N 2.965 124.267 121.223 0.132 0.000 2.426 211 L HA 0.096 4.436 4.340 0.000 0.000 0.271 211 L C 1.726 178.649 176.870 0.088 0.000 1.169 211 L CA -0.041 54.877 54.840 0.131 0.000 0.836 211 L CB 0.388 42.507 42.059 0.100 0.000 1.112 211 L HN 0.359 nan 8.230 nan 0.000 0.465 212 K N 1.614 122.060 120.400 0.077 0.000 2.366 212 K HA -0.077 4.243 4.320 0.000 0.000 0.198 212 K C -0.317 176.301 176.600 0.030 0.000 1.044 212 K CA 0.827 57.136 56.287 0.036 0.000 0.973 212 K CB 0.204 32.715 32.500 0.018 0.000 0.767 212 K HN 0.609 nan 8.250 nan 0.000 0.475 213 E N -2.406 117.818 120.200 0.040 0.000 3.191 213 E HA 0.207 4.557 4.350 0.000 0.000 0.303 213 E C -2.504 174.121 176.600 0.040 0.000 1.197 213 E CA -1.621 54.798 56.400 0.033 0.000 0.901 213 E CB 0.865 30.579 29.700 0.023 0.000 1.446 213 E HN -0.107 nan 8.360 nan 0.000 0.385 214 P HA -0.235 nan 4.420 nan 0.000 0.218 214 P C 0.905 178.233 177.300 0.048 0.000 1.148 214 P CA 1.259 64.391 63.100 0.052 0.000 0.822 214 P CB 0.237 31.967 31.700 0.051 0.000 0.784 215 K N 0.449 120.871 120.400 0.037 0.000 2.020 215 K HA -0.185 4.135 4.320 0.000 0.000 0.212 215 K C 1.817 178.438 176.600 0.034 0.000 1.050 215 K CA 1.510 57.816 56.287 0.031 0.000 0.929 215 K CB -1.223 31.291 32.500 0.023 0.000 0.714 215 K HN 0.066 nan 8.250 nan 0.000 0.443 216 K N 0.929 121.347 120.400 0.031 0.000 2.589 216 K HA 0.013 4.333 4.320 0.000 0.000 0.195 216 K C 1.225 177.851 176.600 0.043 0.000 1.040 216 K CA 0.591 56.895 56.287 0.029 0.000 0.950 216 K CB -0.140 32.372 32.500 0.020 0.000 0.781 216 K HN 0.206 nan 8.250 nan 0.000 0.486 217 L N -2.413 118.845 121.223 0.058 0.000 3.360 217 L HA 0.223 4.563 4.340 0.000 0.000 0.303 217 L C 0.669 177.591 176.870 0.087 0.000 1.218 217 L CA 0.128 55.022 54.840 0.091 0.000 1.059 217 L CB 0.801 42.931 42.059 0.119 0.000 1.468 217 L HN 0.266 nan 8.230 nan 0.000 0.614 218 G N 1.692 110.527 108.800 0.058 0.000 2.221 218 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 218 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 218 G C -0.134 174.793 174.900 0.044 0.000 1.041 218 G CA 0.408 45.533 45.100 0.043 0.000 0.807 218 G HN 0.244 nan 8.290 nan 0.000 0.502 219 L N -1.408 119.848 121.223 0.055 0.000 2.301 219 L HA 0.627 4.967 4.340 0.000 0.000 0.264 219 L C 0.962 177.860 176.870 0.048 0.000 1.016 219 L CA -1.271 53.603 54.840 0.056 0.000 0.821 219 L CB 1.425 43.532 42.059 0.080 0.000 1.346 219 L HN -0.016 nan 8.230 nan 0.000 0.429 220 E N 0.679 120.906 120.200 0.045 0.000 2.121 220 E HA 0.043 4.393 4.350 0.000 0.000 0.194 220 E C 0.214 176.840 176.600 0.044 0.000 0.940 220 E CA 0.603 57.027 56.400 0.040 0.000 0.884 220 E CB 0.415 30.136 29.700 0.035 0.000 0.874 220 E HN 0.334 nan 8.360 nan 0.000 0.471 221 K N 1.084 121.513 120.400 0.049 0.000 2.800 221 K HA 0.438 4.758 4.320 0.000 0.000 0.185 221 K C -1.241 175.397 176.600 0.062 0.000 1.082 221 K CA -0.209 56.110 56.287 0.053 0.000 0.978 221 K CB 0.658 33.189 32.500 0.051 0.000 1.364 221 K HN 0.016 nan 8.250 nan 0.000 0.592 222 A N 1.293 124.153 122.820 0.067 0.000 2.306 222 A HA 0.641 4.961 4.320 0.000 0.000 0.314 222 A C -0.671 176.962 177.584 0.082 0.000 1.164 222 A CA -0.428 51.655 52.037 0.078 0.000 0.822 222 A CB 1.154 20.206 19.000 0.087 0.000 1.130 222 A HN 0.452 nan 8.150 nan 0.000 0.496 223 S N 0.853 116.599 115.700 0.078 0.000 2.549 223 S HA 0.556 5.026 4.470 0.000 0.000 0.280 223 S C -0.579 174.054 174.600 0.055 0.000 1.109 223 S CA -0.531 57.717 58.200 0.080 0.000 0.905 223 S CB 1.210 64.456 63.200 0.077 0.000 1.081 223 S HN 0.607 nan 8.310 nan 0.000 0.477 224 L N 2.253 123.502 121.223 0.044 0.000 2.397 224 L HA 0.428 4.768 4.340 0.000 0.000 0.271 224 L C -0.566 176.260 176.870 -0.075 0.000 1.148 224 L CA -0.637 54.189 54.840 -0.022 0.000 0.825 224 L CB 0.316 42.314 42.059 -0.101 0.000 1.117 224 L HN 0.418 nan 8.230 nan 0.000 0.456 225 L N 4.165 125.341 121.223 -0.078 0.000 2.282 225 L HA 0.502 4.842 4.340 0.000 0.000 0.288 225 L C -0.496 176.323 176.870 -0.085 0.000 1.033 225 L CA 0.017 54.803 54.840 -0.091 0.000 0.807 225 L CB 0.961 42.943 42.059 -0.129 0.000 1.209 225 L HN 0.305 nan 8.230 nan 0.000 0.423 226 I N 4.752 125.228 120.570 -0.157 0.000 2.530 226 I HA 0.285 4.455 4.170 0.000 0.000 0.297 226 I C -0.772 175.367 176.117 0.037 0.000 1.011 226 I CA -0.621 60.559 61.300 -0.201 0.000 1.107 226 I CB 1.721 39.286 38.000 -0.725 0.000 1.285 226 I HN 0.729 nan 8.210 nan 0.000 0.436 227 W N 6.732 127.954 121.300 -0.130 0.000 2.478 227 W HA 0.553 5.213 4.660 0.000 0.000 0.318 227 W C -1.381 175.031 176.519 -0.179 0.000 1.062 227 W CA -0.488 56.712 57.345 -0.241 0.000 1.210 227 W CB 1.885 31.186 29.460 -0.265 0.000 1.325 227 W HN 0.538 nan 8.180 nan 0.000 0.496 228 T N 2.767 116.784 114.554 -0.895 0.000 2.952 228 T HA 0.223 4.573 4.350 0.000 0.000 0.305 228 T C 0.637 174.743 174.700 -0.989 0.000 1.064 228 T CA -0.126 61.526 62.100 -0.746 0.000 1.008 228 T CB 1.442 70.104 68.868 -0.344 0.000 1.078 228 T HN 0.446 nan 8.240 nan 0.000 0.459 229 T N -0.221 113.891 114.554 -0.735 0.000 3.069 229 T HA 0.215 4.565 4.350 0.000 0.000 0.252 229 T C 0.743 175.238 174.700 -0.341 0.000 1.053 229 T CA 0.402 62.173 62.100 -0.547 0.000 0.964 229 T CB -0.305 68.353 68.868 -0.349 0.000 1.005 229 T HN 0.744 nan 8.240 nan 0.000 0.532 230 T N -0.743 113.584 114.554 -0.379 0.000 3.410 230 T HA 0.466 4.816 4.350 0.000 0.000 0.328 230 T C -2.433 171.964 174.700 -0.505 0.000 1.567 230 T CA -1.493 60.330 62.100 -0.463 0.000 1.626 230 T CB 1.360 69.784 68.868 -0.739 0.000 0.939 230 T HN -0.171 nan 8.240 nan 0.000 0.656 231 P HA -0.133 nan 4.420 nan 0.000 0.217 231 P C 1.767 178.991 177.300 -0.126 0.000 1.151 231 P CA 1.178 64.191 63.100 -0.144 0.000 0.849 231 P CB -0.185 31.488 31.700 -0.045 0.000 0.787 232 W N 0.006 121.234 121.300 -0.120 0.000 2.538 232 W HA -0.057 4.603 4.660 0.000 0.000 0.254 232 W C 0.714 177.158 176.519 -0.124 0.000 1.249 232 W CA 1.651 58.907 57.345 -0.149 0.000 1.253 232 W CB -2.339 27.061 29.460 -0.101 0.000 1.130 232 W HN 0.095 nan 8.180 nan 0.000 0.618 233 T N -1.396 112.774 114.554 -0.641 0.000 3.100 233 T HA 0.064 4.414 4.350 0.000 0.000 0.253 233 T C 1.900 176.710 174.700 0.184 0.000 1.118 233 T CA 0.310 62.178 62.100 -0.388 0.000 1.058 233 T CB -0.646 67.840 68.868 -0.637 0.000 0.953 233 T HN 0.163 nan 8.240 nan 0.000 0.515 234 L N 0.917 122.180 121.223 0.066 0.000 2.079 234 L HA 0.013 4.353 4.340 0.000 0.000 0.210 234 L C -0.462 176.607 176.870 0.332 0.000 1.081 234 L CA 1.265 56.154 54.840 0.082 0.000 0.752 234 L CB -1.455 40.675 42.059 0.118 0.000 0.896 234 L HN 0.229 nan 8.230 nan 0.000 0.433 235 P HA -0.126 nan 4.420 nan 0.000 0.220 235 P C 1.261 178.765 177.300 0.339 0.000 1.148 235 P CA 1.484 64.819 63.100 0.392 0.000 0.803 235 P CB -0.085 31.793 31.700 0.297 0.000 0.782 236 G N -1.352 107.668 108.800 0.365 0.000 3.141 236 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 236 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 236 G C 0.403 175.472 174.900 0.281 0.000 1.170 236 G CA -0.189 45.070 45.100 0.265 0.000 0.769 236 G HN 0.259 nan 8.290 nan 0.000 0.546 237 N N 0.164 119.118 118.700 0.422 0.000 2.407 237 N HA 0.160 4.900 4.740 0.000 0.000 0.250 237 N C 1.207 176.904 175.510 0.311 0.000 1.236 237 N CA 0.822 54.162 53.050 0.483 0.000 0.879 237 N CB 1.246 40.036 38.487 0.506 0.000 1.088 237 N HN 0.082 nan 8.380 nan 0.000 0.450 238 V N -0.452 119.568 119.914 0.176 0.000 3.426 238 V HA 0.705 4.826 4.120 0.000 0.000 0.271 238 V C 0.212 176.238 176.094 -0.114 0.000 1.530 238 V CA 0.535 62.773 62.300 -0.104 0.000 1.021 238 V CB -0.679 31.031 31.823 -0.189 0.000 0.824 238 V HN 0.728 nan 8.190 nan 0.000 0.432 239 A N -0.002 122.879 122.820 0.101 0.000 2.564 239 A HA 0.969 5.289 4.320 0.000 0.000 0.291 239 A C -0.957 176.773 177.584 0.242 0.000 1.102 239 A CA -0.229 51.850 52.037 0.070 0.000 0.660 239 A CB 1.124 19.943 19.000 -0.302 0.000 1.283 239 A HN 1.702 nan 8.150 nan 0.000 0.430 240 A N -0.058 122.855 122.820 0.154 0.000 2.332 240 A HA 0.806 5.126 4.320 0.000 0.000 0.300 240 A C -0.102 177.438 177.584 -0.074 0.000 1.153 240 A CA 0.212 52.255 52.037 0.010 0.000 0.764 240 A CB 0.716 19.586 19.000 -0.216 0.000 1.174 240 A HN 2.378 nan 8.150 nan 0.000 0.467 241 A N 2.034 124.806 122.820 -0.081 0.000 2.301 241 A HA 0.756 5.076 4.320 0.000 0.000 0.312 241 A C 0.169 177.680 177.584 -0.122 0.000 1.182 241 A CA -0.077 51.880 52.037 -0.133 0.000 0.826 241 A CB 0.585 19.489 19.000 -0.160 0.000 1.134 241 A HN 2.126 nan 8.150 nan 0.000 0.501 242 V N 0.375 120.194 119.914 -0.158 0.000 3.074 242 V HA 0.595 4.715 4.120 0.000 0.000 0.314 242 V C -0.284 175.769 176.094 -0.068 0.000 1.117 242 V CA -0.850 61.385 62.300 -0.107 0.000 1.014 242 V CB 1.322 32.886 31.823 -0.432 0.000 1.057 242 V HN 0.984 nan 8.190 nan 0.000 0.438 243 H N 4.164 123.220 119.070 -0.023 0.000 2.668 243 H HA 0.432 4.988 4.556 0.000 0.000 0.303 243 H C -1.609 173.651 175.328 -0.112 0.000 1.074 243 H CA -1.539 54.354 56.048 -0.257 0.000 1.406 243 H CB 2.095 31.326 29.762 -0.886 0.000 1.442 243 H HN 0.594 nan 8.280 nan 0.000 0.482 244 P HA -0.189 nan 4.420 nan 0.000 0.219 244 P C 0.079 177.510 177.300 0.217 0.000 1.146 244 P CA 1.376 64.544 63.100 0.113 0.000 0.808 244 P CB 0.370 32.079 31.700 0.016 0.000 0.779 245 E N -2.324 118.081 120.200 0.341 0.000 2.501 245 E HA 0.112 4.462 4.350 0.000 0.000 0.201 245 E C 0.267 176.944 176.600 0.128 0.000 1.016 245 E CA -0.317 56.178 56.400 0.159 0.000 0.920 245 E CB -0.018 29.754 29.700 0.120 0.000 1.023 245 E HN 0.408 nan 8.360 nan 0.000 0.474 246 Y N 0.791 121.117 120.300 0.043 0.000 2.300 246 Y HA 0.176 4.726 4.550 0.000 0.000 0.328 246 Y C 0.783 176.675 175.900 -0.014 0.000 1.270 246 Y CA -0.729 57.305 58.100 -0.111 0.000 1.352 246 Y CB 1.146 39.461 38.460 -0.242 0.000 1.286 246 Y HN -0.203 nan 8.280 nan 0.000 0.536 247 T N 2.488 117.060 114.554 0.029 0.000 2.744 247 T HA 0.261 4.611 4.350 0.000 0.000 0.291 247 T C -0.960 173.676 174.700 -0.107 0.000 0.957 247 T CA -0.309 61.820 62.100 0.049 0.000 1.002 247 T CB -0.182 68.683 68.868 -0.004 0.000 0.919 247 T HN 0.277 nan 8.240 nan 0.000 0.468 248 Y N 1.226 121.684 120.300 0.264 0.000 2.488 248 Y HA 0.682 5.232 4.550 0.000 0.000 0.325 248 Y C 0.453 176.496 175.900 0.238 0.000 1.204 248 Y CA -0.902 57.387 58.100 0.315 0.000 1.229 248 Y CB 1.408 40.098 38.460 0.384 0.000 1.274 248 Y HN 0.727 nan 8.280 nan 0.000 0.493 249 A N 0.535 123.523 122.820 0.281 0.000 2.572 249 A HA 0.826 5.146 4.320 0.000 0.000 0.295 249 A C -1.658 175.826 177.584 -0.167 0.000 1.072 249 A CA -0.645 51.249 52.037 -0.238 0.000 0.691 249 A CB 0.855 19.480 19.000 -0.625 0.000 1.291 249 A HN 0.836 nan 8.150 nan 0.000 0.404 250 A N 1.100 123.728 122.820 -0.320 0.000 2.249 250 A HA 0.732 5.052 4.320 0.000 0.000 0.314 250 A C -1.033 176.385 177.584 -0.277 0.000 1.290 250 A CA -0.216 51.769 52.037 -0.087 0.000 0.893 250 A CB -0.321 18.689 19.000 0.017 0.000 1.165 250 A HN 0.659 nan 8.150 nan 0.000 0.530 251 F N 0.704 120.649 119.950 -0.007 0.000 2.443 251 F HA 0.480 5.007 4.527 0.000 0.000 0.335 251 F C 0.589 176.379 175.800 -0.015 0.000 1.104 251 F CA -0.435 57.550 58.000 -0.026 0.000 1.013 251 F CB 1.980 40.953 39.000 -0.044 0.000 1.136 251 F HN 0.605 nan 8.300 nan 0.000 0.470 252 Q N 2.444 122.339 119.800 0.157 0.000 2.322 252 Q HA 0.527 4.867 4.340 0.000 0.000 0.256 252 Q C -1.518 174.549 176.000 0.112 0.000 0.960 252 Q CA -0.178 55.686 55.803 0.102 0.000 0.934 252 Q CB 1.075 29.849 28.738 0.059 0.000 1.200 252 Q HN 0.522 nan 8.270 nan 0.000 0.435 253 V N 5.576 125.551 119.914 0.102 0.000 2.340 253 V HA 0.668 4.788 4.120 0.000 0.000 0.277 253 V C 0.814 176.965 176.094 0.095 0.000 1.017 253 V CA 0.143 62.505 62.300 0.102 0.000 0.820 253 V CB 0.308 32.205 31.823 0.124 0.000 1.028 253 V HN 1.047 nan 8.190 nan 0.000 0.436 254 G N 4.779 113.624 108.800 0.074 0.000 2.583 254 G HA2 -0.341 3.619 3.960 0.000 0.000 0.292 254 G HA3 -0.341 3.619 3.960 0.000 0.000 0.292 254 G C 0.500 175.436 174.900 0.059 0.000 1.203 254 G CA 0.707 45.845 45.100 0.063 0.000 0.987 254 G HN 0.722 nan 8.290 nan 0.000 0.554 255 D N 1.810 122.246 120.400 0.059 0.000 2.325 255 D HA 0.321 4.962 4.640 0.000 0.000 0.234 255 D C 0.643 176.978 176.300 0.058 0.000 1.122 255 D CA 1.008 55.039 54.000 0.052 0.000 0.850 255 D CB -0.069 40.759 40.800 0.046 0.000 0.921 255 D HN 0.624 nan 8.370 nan 0.000 0.513 256 E N -0.931 119.310 120.200 0.069 0.000 2.408 256 E HA 0.639 4.989 4.350 0.000 0.000 0.275 256 E C -1.670 174.974 176.600 0.073 0.000 0.935 256 E CA -1.171 55.271 56.400 0.070 0.000 0.775 256 E CB 1.667 31.416 29.700 0.080 0.000 1.277 256 E HN -0.074 nan 8.360 nan 0.000 0.455 257 A N 3.833 126.696 122.820 0.072 0.000 2.271 257 A HA 0.579 4.899 4.320 0.000 0.000 0.317 257 A C -1.019 176.617 177.584 0.087 0.000 1.245 257 A CA -0.597 51.490 52.037 0.084 0.000 0.857 257 A CB 0.241 19.288 19.000 0.078 0.000 1.175 257 A HN 0.538 nan 8.150 nan 0.000 0.512 258 L N 3.395 124.679 121.223 0.102 0.000 2.322 258 L HA 0.530 4.870 4.340 0.000 0.000 0.281 258 L C -0.612 176.370 176.870 0.187 0.000 1.014 258 L CA -0.380 54.495 54.840 0.058 0.000 0.815 258 L CB 1.700 43.689 42.059 -0.116 0.000 1.247 258 L HN 0.589 nan 8.230 nan 0.000 0.421 259 I N 4.978 125.645 120.570 0.160 0.000 2.377 259 I HA 0.558 4.728 4.170 0.000 0.000 0.293 259 I C -0.273 175.998 176.117 0.257 0.000 0.987 259 I CA -0.458 61.001 61.300 0.264 0.000 1.185 259 I CB 1.429 39.563 38.000 0.223 0.000 1.341 259 I HN 0.493 nan 8.210 nan 0.000 0.455 260 L N 2.144 123.608 121.223 0.401 0.000 2.892 260 L HA 0.563 4.904 4.340 0.000 0.000 0.269 260 L C -0.631 176.476 176.870 0.395 0.000 1.058 260 L CA -1.081 53.981 54.840 0.369 0.000 0.923 260 L CB 1.323 43.465 42.059 0.137 0.000 1.518 260 L HN 0.344 nan 8.230 nan 0.000 0.402 261 E N 1.586 121.857 120.200 0.119 0.000 2.414 261 E HA -0.079 4.271 4.350 0.000 0.000 0.263 261 E C 0.597 177.159 176.600 -0.062 0.000 1.000 261 E CA 0.419 56.606 56.400 -0.355 0.000 0.914 261 E CB 1.097 30.523 29.700 -0.455 0.000 0.948 261 E HN 0.784 nan 8.360 nan 0.000 0.444 262 E N 4.038 124.204 120.200 -0.057 0.000 2.065 262 E HA -0.232 4.118 4.350 0.000 0.000 0.201 262 E C 1.481 178.133 176.600 0.088 0.000 1.016 262 E CA 1.967 58.428 56.400 0.102 0.000 0.818 262 E CB -0.458 29.228 29.700 -0.023 0.000 0.749 262 E HN 0.752 nan 8.360 nan 0.000 0.453 263 G N 1.099 109.860 108.800 -0.066 0.000 2.408 263 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 263 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 263 G C 1.895 176.731 174.900 -0.107 0.000 1.150 263 G CA 0.757 45.807 45.100 -0.085 0.000 0.776 263 G HN 0.270 nan 8.290 nan 0.000 0.542 264 L N 0.751 121.894 121.223 -0.133 0.000 2.093 264 L HA 0.046 4.386 4.340 0.000 0.000 0.208 264 L C 3.153 179.895 176.870 -0.214 0.000 1.085 264 L CA 0.893 55.642 54.840 -0.152 0.000 0.755 264 L CB -0.585 41.398 42.059 -0.126 0.000 0.904 264 L HN 0.315 nan 8.230 nan 0.000 0.435 265 G N -0.111 108.544 108.800 -0.242 0.000 2.421 265 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 265 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 265 G C 1.739 176.248 174.900 -0.652 0.000 1.171 265 G CA 0.433 45.133 45.100 -0.667 0.000 0.775 265 G HN 0.269 nan 8.290 nan 0.000 0.543 266 R N 0.107 120.445 120.500 -0.269 0.000 2.096 266 R HA 0.001 4.341 4.340 0.000 0.000 0.235 266 R C 2.529 178.734 176.300 -0.160 0.000 1.127 266 R CA 1.339 57.353 56.100 -0.144 0.000 0.968 266 R CB -0.223 30.079 30.300 0.002 0.000 0.861 266 R HN 0.319 nan 8.270 nan 0.000 0.440 267 K N 0.692 120.996 120.400 -0.160 0.000 2.057 267 K HA -0.135 4.186 4.320 0.000 0.000 0.206 267 K C 2.041 178.544 176.600 -0.162 0.000 1.050 267 K CA 0.950 57.154 56.287 -0.138 0.000 0.935 267 K CB -0.034 32.388 32.500 -0.130 0.000 0.715 267 K HN 0.013 nan 8.250 nan 0.000 0.439 268 L N 0.976 122.064 121.223 -0.224 0.000 2.044 268 L HA -0.056 4.285 4.340 0.000 0.000 0.205 268 L C 1.744 178.496 176.870 -0.196 0.000 1.075 268 L CA 1.577 56.274 54.840 -0.238 0.000 0.747 268 L CB -0.087 41.763 42.059 -0.348 0.000 0.903 268 L HN 0.178 nan 8.230 nan 0.000 0.435 269 L N -0.895 120.171 121.223 -0.262 0.000 2.463 269 L HA 0.422 4.762 4.340 0.000 0.000 0.219 269 L C 0.692 177.490 176.870 -0.119 0.000 1.088 269 L CA 0.235 54.959 54.840 -0.192 0.000 0.849 269 L CB -0.414 41.447 42.059 -0.330 0.000 1.012 269 L HN 0.401 nan 8.230 nan 0.000 0.468 270 G N 0.149 108.875 108.800 -0.122 0.000 2.885 270 G HA2 -0.124 3.836 3.960 0.000 0.000 0.685 270 G HA3 -0.124 3.836 3.960 0.000 0.000 0.685 270 G C 0.101 174.980 174.900 -0.034 0.000 1.216 270 G CA -0.740 44.322 45.100 -0.062 0.000 0.790 270 G HN -0.063 nan 8.290 nan 0.000 0.631 271 E N 0.778 120.967 120.200 -0.019 0.000 2.171 271 E HA -0.127 4.223 4.350 0.000 0.000 0.197 271 E C 2.462 179.079 176.600 0.029 0.000 0.997 271 E CA 1.679 58.084 56.400 0.008 0.000 0.810 271 E CB -0.199 29.500 29.700 -0.003 0.000 0.738 271 E HN 0.906 nan 8.360 nan 0.000 0.467 272 G N 0.805 109.616 108.800 0.019 0.000 2.920 272 G HA2 -0.069 3.891 3.960 0.000 0.000 0.208 272 G HA3 -0.069 3.891 3.960 0.000 0.000 0.208 272 G C 0.518 175.445 174.900 0.044 0.000 1.159 272 G CA 0.024 45.139 45.100 0.025 0.000 0.784 272 G HN 0.067 nan 8.290 nan 0.000 0.535 273 T N 2.938 117.534 114.554 0.069 0.000 2.888 273 T HA 0.327 4.677 4.350 0.000 0.000 0.301 273 T C -2.279 172.509 174.700 0.147 0.000 1.001 273 T CA -0.652 61.514 62.100 0.110 0.000 1.147 273 T CB 1.473 70.418 68.868 0.130 0.000 0.931 273 T HN -0.029 nan 8.240 nan 0.000 0.541 274 P HA 0.217 nan 4.420 nan 0.000 0.267 274 P C -0.877 176.435 177.300 0.019 0.000 1.205 274 P CA -0.340 62.789 63.100 0.049 0.000 0.765 274 P CB 0.419 32.137 31.700 0.030 0.000 0.828 275 V N 4.995 124.859 119.914 -0.083 0.000 2.394 275 V HA 0.154 4.274 4.120 0.000 0.000 0.282 275 V C 1.465 177.438 176.094 -0.202 0.000 1.031 275 V CA -0.156 61.990 62.300 -0.257 0.000 0.881 275 V CB 1.213 32.832 31.823 -0.340 0.000 0.982 275 V HN 0.519 nan 8.190 nan 0.000 0.451 276 L N 3.899 124.990 121.223 -0.220 0.000 2.202 276 L HA 0.236 4.576 4.340 0.000 0.000 0.205 276 L C 0.787 177.533 176.870 -0.207 0.000 1.083 276 L CA 0.795 55.541 54.840 -0.156 0.000 0.790 276 L CB -0.143 41.855 42.059 -0.101 0.000 0.942 276 L HN 0.791 nan 8.230 nan 0.000 0.452 277 K N -1.283 118.918 120.400 -0.332 0.000 2.772 277 K HA 0.435 4.755 4.320 0.000 0.000 0.292 277 K C -1.055 175.123 176.600 -0.704 0.000 1.049 277 K CA -0.786 55.245 56.287 -0.426 0.000 0.846 277 K CB 1.138 33.425 32.500 -0.356 0.000 1.514 277 K HN -0.124 nan 8.250 nan 0.000 0.373 278 T N -1.475 112.638 114.554 -0.735 0.000 2.901 278 T HA 0.878 5.228 4.350 0.000 0.000 0.293 278 T C -0.991 173.284 174.700 -0.708 0.000 1.084 278 T CA -0.769 60.879 62.100 -0.754 0.000 1.008 278 T CB 0.989 69.664 68.868 -0.322 0.000 1.170 278 T HN 0.693 nan 8.240 nan 0.000 0.509 279 F N -2.353 117.628 119.950 0.052 0.000 2.744 279 F HA 0.729 5.256 4.527 0.000 0.000 0.311 279 F C -3.235 172.653 175.800 0.148 0.000 1.144 279 F CA -2.575 55.472 58.000 0.077 0.000 0.938 279 F CB -0.039 39.000 39.000 0.065 0.000 1.292 279 F HN 0.495 nan 8.300 nan 0.000 0.444 280 P HA 0.245 nan 4.420 nan 0.000 0.279 280 P C 0.493 177.965 177.300 0.287 0.000 1.252 280 P CA 0.061 63.349 63.100 0.313 0.000 0.811 280 P CB 1.583 33.399 31.700 0.194 0.000 1.035 281 G N 1.950 110.962 108.800 0.354 0.000 2.450 281 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 281 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 281 G C 1.493 176.381 174.900 -0.021 0.000 1.130 281 G CA 0.745 45.895 45.100 0.083 0.000 0.760 281 G HN 0.571 nan 8.290 nan 0.000 0.557 282 K N 0.634 121.066 120.400 0.054 0.000 2.211 282 K HA 0.015 4.335 4.320 0.000 0.000 0.204 282 K C 2.625 179.224 176.600 -0.001 0.000 1.047 282 K CA 1.257 57.561 56.287 0.027 0.000 0.935 282 K CB -0.280 32.251 32.500 0.051 0.000 0.728 282 K HN 0.231 nan 8.250 nan 0.000 0.452 283 A N 0.647 123.464 122.820 -0.005 0.000 2.015 283 A HA -0.037 4.283 4.320 0.000 0.000 0.219 283 A C 1.808 179.314 177.584 -0.129 0.000 1.163 283 A CA 0.962 52.979 52.037 -0.034 0.000 0.646 283 A CB -0.334 18.682 19.000 0.027 0.000 0.806 283 A HN 0.328 nan 8.150 nan 0.000 0.448 284 L N -0.415 120.681 121.223 -0.213 0.000 2.558 284 L HA 0.099 4.439 4.340 0.000 0.000 0.225 284 L C 0.991 177.791 176.870 -0.115 0.000 1.128 284 L CA -0.181 54.508 54.840 -0.253 0.000 0.868 284 L CB -0.408 41.407 42.059 -0.406 0.000 1.006 284 L HN 0.425 nan 8.230 nan 0.000 0.454 285 E N 1.265 121.429 120.200 -0.059 0.000 2.558 285 E HA 0.056 4.406 4.350 0.000 0.000 0.255 285 E C 1.168 177.788 176.600 0.032 0.000 0.968 285 E CA 0.864 57.278 56.400 0.022 0.000 0.939 285 E CB 0.302 30.042 29.700 0.066 0.000 0.921 285 E HN 0.352 nan 8.360 nan 0.000 0.477 286 G N 3.929 112.791 108.800 0.103 0.000 2.195 286 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 286 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 286 G C 0.324 175.224 174.900 0.000 0.000 0.984 286 G CA 0.084 45.148 45.100 -0.059 0.000 0.633 286 G HN 0.527 nan 8.290 nan 0.000 0.525 287 L N 3.134 124.401 121.223 0.073 0.000 2.534 287 L HA 0.233 4.573 4.340 0.000 0.000 0.271 287 L C -1.318 175.669 176.870 0.194 0.000 1.178 287 L CA -1.100 53.789 54.840 0.082 0.000 0.907 287 L CB 0.297 42.381 42.059 0.042 0.000 1.164 287 L HN 0.114 nan 8.230 nan 0.000 0.482 288 P HA 0.206 nan 4.420 nan 0.000 0.278 288 P C -1.482 175.897 177.300 0.132 0.000 1.238 288 P CA -0.070 63.094 63.100 0.107 0.000 0.794 288 P CB 0.985 32.708 31.700 0.038 0.000 0.955 289 Y N -1.993 118.366 120.300 0.098 0.000 2.644 289 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 289 Y C -0.725 175.134 175.900 -0.068 0.000 1.119 289 Y CA -1.213 56.911 58.100 0.040 0.000 1.060 289 Y CB 0.433 38.954 38.460 0.103 0.000 1.294 289 Y HN 0.098 nan 8.280 nan 0.000 0.472 290 T N 4.785 119.391 114.554 0.088 0.000 2.753 290 T HA 0.362 4.712 4.350 0.000 0.000 0.297 290 T C -2.637 171.916 174.700 -0.245 0.000 0.981 290 T CA -1.303 60.707 62.100 -0.150 0.000 0.956 290 T CB 0.815 69.621 68.868 -0.104 0.000 0.936 290 T HN 0.430 nan 8.240 nan 0.000 0.463 291 P HA 0.220 nan 4.420 nan 0.000 0.274 291 P C -2.000 174.942 177.300 -0.598 0.000 1.246 291 P CA -1.504 61.167 63.100 -0.714 0.000 0.795 291 P CB 0.826 32.013 31.700 -0.855 0.000 1.006 292 P HA -0.051 nan 4.420 nan 0.000 0.220 292 P C -0.269 176.432 177.300 -0.998 0.000 1.152 292 P CA 1.574 64.230 63.100 -0.739 0.000 0.812 292 P CB 0.040 31.308 31.700 -0.721 0.000 0.792 293 Y N -0.213 120.032 120.300 -0.092 0.000 2.662 293 Y HA 0.429 4.980 4.550 0.000 0.000 0.358 293 Y C -2.450 173.412 175.900 -0.063 0.000 1.041 293 Y CA -3.420 54.662 58.100 -0.029 0.000 1.184 293 Y CB 0.127 38.648 38.460 0.103 0.000 1.114 293 Y HN -0.072 nan 8.280 nan 0.000 0.650 294 P HA 0.005 nan 4.420 nan 0.000 0.264 294 P C -0.229 177.121 177.300 0.085 0.000 1.183 294 P CA 0.448 63.467 63.100 -0.135 0.000 0.763 294 P CB 0.770 32.365 31.700 -0.174 0.000 0.807 295 Q N 1.335 121.281 119.800 0.243 0.000 2.416 295 Q HA 0.554 4.894 4.340 0.000 0.000 0.279 295 Q C -0.228 175.876 176.000 0.173 0.000 1.101 295 Q CA -1.029 54.890 55.803 0.195 0.000 0.830 295 Q CB 1.805 30.662 28.738 0.198 0.000 1.402 295 Q HN 0.383 nan 8.270 nan 0.000 0.445 296 A N 2.129 125.005 122.820 0.093 0.000 3.052 296 A HA 0.273 4.593 4.320 0.000 0.000 0.266 296 A C 0.051 177.656 177.584 0.034 0.000 1.855 296 A CA 0.034 52.108 52.037 0.061 0.000 1.473 296 A CB -1.127 17.895 19.000 0.037 0.000 1.038 296 A HN 0.462 nan 8.150 nan 0.000 0.619 297 L N 0.569 121.808 121.223 0.027 0.000 2.350 297 L HA 0.210 4.550 4.340 0.000 0.000 0.275 297 L C 1.585 178.432 176.870 -0.038 0.000 1.099 297 L CA -0.355 54.447 54.840 -0.063 0.000 0.808 297 L CB 1.170 43.078 42.059 -0.252 0.000 1.149 297 L HN 0.837 nan 8.230 nan 0.000 0.442 298 E N 1.808 121.985 120.200 -0.038 0.000 2.371 298 E HA -0.012 4.338 4.350 0.000 0.000 0.194 298 E C 0.260 176.855 176.600 -0.007 0.000 1.012 298 E CA 0.384 56.776 56.400 -0.014 0.000 0.860 298 E CB 0.494 30.189 29.700 -0.009 0.000 0.811 298 E HN 0.507 nan 8.360 nan 0.000 0.502 299 K N -0.500 119.882 120.400 -0.031 0.000 2.557 299 K HA 0.490 4.810 4.320 0.000 0.000 0.261 299 K C -0.881 175.677 176.600 -0.070 0.000 0.932 299 K CA -0.079 56.221 56.287 0.023 0.000 0.829 299 K CB 1.979 34.525 32.500 0.077 0.000 1.358 299 K HN 0.177 nan 8.250 nan 0.000 0.430 300 G N 1.177 109.987 108.800 0.017 0.000 2.325 300 G HA2 0.105 4.065 3.960 0.000 0.000 0.285 300 G HA3 0.105 4.065 3.960 0.000 0.000 0.285 300 G C -1.508 173.243 174.900 -0.249 0.000 1.303 300 G CA -0.229 44.670 45.100 -0.335 0.000 0.970 300 G HN 0.741 nan 8.290 nan 0.000 0.490 301 Y N -1.976 118.096 120.300 -0.379 0.000 3.234 301 Y HA -0.014 4.536 4.550 0.000 0.000 0.207 301 Y C 0.400 175.854 175.900 -0.744 0.000 1.316 301 Y CA 1.353 59.022 58.100 -0.718 0.000 1.309 301 Y CB -2.631 35.449 38.460 -0.633 0.000 1.408 301 Y HN 1.612 nan 8.280 nan 0.000 0.544 302 F N -4.001 115.863 119.950 -0.143 0.000 2.664 302 F HA 0.840 5.367 4.527 0.000 0.000 0.317 302 F C -0.616 175.301 175.800 0.195 0.000 1.108 302 F CA -2.280 55.741 58.000 0.035 0.000 0.957 302 F CB 0.574 39.550 39.000 -0.041 0.000 1.365 302 F HN -0.303 nan 8.300 nan 0.000 0.475 303 V N 3.072 123.228 119.914 0.403 0.000 2.572 303 V HA 0.471 4.592 4.120 0.000 0.000 0.291 303 V C 0.192 176.309 176.094 0.038 0.000 1.039 303 V CA -0.157 62.231 62.300 0.147 0.000 1.055 303 V CB 0.663 32.517 31.823 0.052 0.000 0.969 303 V HN 0.825 nan 8.190 nan 0.000 0.482 304 V N 4.176 123.971 119.914 -0.197 0.000 3.019 304 V HA 0.693 4.813 4.120 0.000 0.000 0.317 304 V C -0.508 175.476 176.094 -0.185 0.000 1.094 304 V CA -1.062 60.990 62.300 -0.415 0.000 1.000 304 V CB 2.023 33.335 31.823 -0.853 0.000 1.060 304 V HN 0.595 nan 8.190 nan 0.000 0.443 305 L N 2.323 123.539 121.223 -0.012 0.000 2.322 305 L HA 0.933 5.273 4.340 0.000 0.000 0.279 305 L C 0.074 176.879 176.870 -0.108 0.000 1.036 305 L CA -0.566 54.251 54.840 -0.039 0.000 0.807 305 L CB 1.671 43.752 42.059 0.036 0.000 1.226 305 L HN 1.052 nan 8.230 nan 0.000 0.433 306 A N 1.229 123.859 122.820 -0.316 0.000 2.491 306 A HA 0.391 4.711 4.320 0.000 0.000 0.293 306 A C -0.500 176.671 177.584 -0.688 0.000 1.047 306 A CA -0.606 51.104 52.037 -0.546 0.000 0.735 306 A CB 1.086 19.470 19.000 -1.027 0.000 1.281 306 A HN 0.724 nan 8.150 nan 0.000 0.398 307 D N 0.876 120.947 120.400 -0.549 0.000 2.310 307 D HA -0.106 4.534 4.640 0.000 0.000 0.212 307 D C 1.310 177.448 176.300 -0.270 0.000 0.965 307 D CA 2.086 55.727 54.000 -0.598 0.000 0.879 307 D CB -0.254 40.378 40.800 -0.279 0.000 0.921 307 D HN 0.815 nan 8.370 nan 0.000 0.510 308 Y N -0.242 119.998 120.300 -0.099 0.000 2.571 308 Y HA 0.136 4.686 4.550 0.000 0.000 0.294 308 Y C 0.842 176.779 175.900 0.063 0.000 1.141 308 Y CA -0.349 57.750 58.100 -0.002 0.000 1.308 308 Y CB -0.867 37.593 38.460 0.000 0.000 1.002 308 Y HN -0.324 nan 8.280 nan 0.000 0.551 309 V N 2.281 122.164 119.914 -0.052 0.000 2.509 309 V HA -0.096 4.024 4.120 0.000 0.000 0.297 309 V C 0.811 177.123 176.094 0.363 0.000 1.014 309 V CA 0.265 62.647 62.300 0.136 0.000 1.127 309 V CB 0.410 32.271 31.823 0.064 0.000 0.925 309 V HN 0.512 nan 8.190 nan 0.000 0.480 310 S N 3.550 119.445 115.700 0.325 0.000 2.580 310 S HA 0.173 4.644 4.470 0.000 0.000 0.274 310 S C 0.632 175.385 174.600 0.255 0.000 1.329 310 S CA -0.180 58.193 58.200 0.288 0.000 1.036 310 S CB 1.100 64.400 63.200 0.166 0.000 0.919 310 S HN 0.888 nan 8.310 nan 0.000 0.515 311 Q N 1.485 121.305 119.800 0.034 0.000 2.217 311 Q HA 0.253 4.593 4.340 0.000 0.000 0.217 311 Q C 0.942 176.820 176.000 -0.203 0.000 0.844 311 Q CA -0.087 55.523 55.803 -0.321 0.000 0.957 311 Q CB 0.150 28.333 28.738 -0.925 0.000 1.127 311 Q HN 0.780 nan 8.270 nan 0.000 0.503 312 E N 0.090 120.234 120.200 -0.093 0.000 2.413 312 E HA 0.078 4.428 4.350 0.000 0.000 0.203 312 E C -0.630 175.917 176.600 -0.088 0.000 0.957 312 E CA 0.438 56.785 56.400 -0.089 0.000 0.950 312 E CB 0.777 30.444 29.700 -0.056 0.000 0.957 312 E HN 0.334 nan 8.360 nan 0.000 0.497 313 D N -0.712 119.650 120.400 -0.064 0.000 2.575 313 D HA 0.422 5.062 4.640 0.000 0.000 0.236 313 D C 0.642 176.867 176.300 -0.126 0.000 1.075 313 D CA 0.379 54.312 54.000 -0.111 0.000 0.860 313 D CB 1.976 42.746 40.800 -0.050 0.000 1.475 313 D HN 0.197 nan 8.370 nan 0.000 0.474 314 G N 1.579 110.172 108.800 -0.345 0.000 2.536 314 G HA2 -0.321 3.639 3.960 0.000 0.000 0.277 314 G HA3 -0.321 3.639 3.960 0.000 0.000 0.277 314 G C 0.698 175.591 174.900 -0.012 0.000 1.155 314 G CA 1.053 45.969 45.100 -0.306 0.000 0.960 314 G HN 0.756 nan 8.290 nan 0.000 0.544 315 T N -2.971 111.650 114.554 0.111 0.000 3.087 315 T HA 0.541 4.891 4.350 0.000 0.000 0.283 315 T C 2.403 177.191 174.700 0.147 0.000 0.956 315 T CA 1.596 63.768 62.100 0.119 0.000 0.894 315 T CB 0.810 69.778 68.868 0.167 0.000 1.160 315 T HN 2.811 nan 8.240 nan 0.000 0.532 316 G N 1.855 110.760 108.800 0.175 0.000 2.176 316 G HA2 -0.175 3.785 3.960 0.000 0.000 0.253 316 G HA3 -0.175 3.785 3.960 0.000 0.000 0.253 316 G C -0.047 175.089 174.900 0.393 0.000 0.979 316 G CA 0.201 45.484 45.100 0.305 0.000 0.641 316 G HN 0.689 nan 8.290 nan 0.000 0.530 317 I N 1.057 121.761 120.570 0.223 0.000 2.439 317 I HA 0.470 4.640 4.170 0.000 0.000 0.285 317 I C -0.218 175.912 176.117 0.022 0.000 1.021 317 I CA -1.096 60.252 61.300 0.080 0.000 1.091 317 I CB 2.099 40.090 38.000 -0.016 0.000 1.242 317 I HN -0.128 nan 8.210 nan 0.000 0.439 318 V N 4.896 124.821 119.914 0.018 0.000 2.370 318 V HA 0.186 4.306 4.120 0.000 0.000 0.283 318 V C -0.032 176.079 176.094 0.029 0.000 1.023 318 V CA -0.747 61.577 62.300 0.040 0.000 0.857 318 V CB 1.211 33.093 31.823 0.098 0.000 0.985 318 V HN 0.757 nan 8.190 nan 0.000 0.443 319 H N 5.103 124.130 119.070 -0.072 0.000 2.929 319 H HA 0.298 4.854 4.556 0.000 0.000 0.317 319 H C -0.267 175.102 175.328 0.068 0.000 1.031 319 H CA 0.132 56.189 56.048 0.015 0.000 1.466 319 H CB 0.642 30.424 29.762 0.033 0.000 1.482 319 H HN 0.592 nan 8.280 nan 0.000 0.561 320 Q N 3.640 123.439 119.800 -0.002 0.000 2.290 320 Q HA 0.551 4.891 4.340 0.000 0.000 0.259 320 Q C -0.901 175.040 176.000 -0.097 0.000 0.941 320 Q CA -0.615 55.129 55.803 -0.099 0.000 0.912 320 Q CB 2.061 30.790 28.738 -0.016 0.000 1.244 320 Q HN 0.813 nan 8.270 nan 0.000 0.441 321 A N 4.371 127.092 122.820 -0.164 0.000 2.702 321 A HA 0.415 4.735 4.320 0.000 0.000 0.305 321 A C -1.793 175.729 177.584 -0.103 0.000 1.213 321 A CA -1.219 50.779 52.037 -0.064 0.000 0.745 321 A CB 0.859 19.910 19.000 0.085 0.000 1.161 321 A HN 0.380 nan 8.150 nan 0.000 0.445 322 P HA -0.198 nan 4.420 nan 0.000 0.220 322 P C 1.184 178.387 177.300 -0.161 0.000 1.144 322 P CA 1.832 64.865 63.100 -0.112 0.000 0.800 322 P CB 0.279 31.924 31.700 -0.091 0.000 0.772 323 A N -2.030 120.606 122.820 -0.307 0.000 2.238 323 A HA 0.111 4.431 4.320 0.000 0.000 0.208 323 A C 1.127 178.470 177.584 -0.403 0.000 1.177 323 A CA 0.475 52.265 52.037 -0.412 0.000 0.804 323 A CB -0.863 17.778 19.000 -0.598 0.000 0.823 323 A HN 0.102 nan 8.150 nan 0.000 0.482 324 F N -1.398 118.512 119.950 -0.067 0.000 2.798 324 F HA 0.398 4.925 4.527 0.000 0.000 0.328 324 F C 0.965 176.695 175.800 -0.117 0.000 1.098 324 F CA -0.426 57.520 58.000 -0.091 0.000 1.172 324 F CB 0.508 39.411 39.000 -0.160 0.000 1.072 324 F HN 0.135 nan 8.300 nan 0.000 0.555 325 G N -0.403 108.419 108.800 0.035 0.000 2.719 325 G HA2 0.541 4.501 3.960 0.000 0.000 0.298 325 G HA3 0.541 4.501 3.960 0.000 0.000 0.298 325 G C 0.396 175.257 174.900 -0.066 0.000 1.433 325 G CA -0.039 45.041 45.100 -0.034 0.000 1.034 325 G HN 0.096 nan 8.290 nan 0.000 0.517 326 A N 1.485 124.257 122.820 -0.080 0.000 1.877 326 A HA 0.008 4.329 4.320 0.000 0.000 0.216 326 A C 1.864 179.374 177.584 -0.123 0.000 1.186 326 A CA 1.945 53.931 52.037 -0.085 0.000 0.620 326 A CB -0.348 18.606 19.000 -0.077 0.000 0.822 326 A HN 0.692 nan 8.150 nan 0.000 0.443 327 E N -0.138 119.929 120.200 -0.222 0.000 2.150 327 E HA -0.186 4.164 4.350 0.000 0.000 0.193 327 E C 1.445 177.950 176.600 -0.159 0.000 0.985 327 E CA 1.178 57.370 56.400 -0.347 0.000 0.814 327 E CB -0.249 28.887 29.700 -0.940 0.000 0.752 327 E HN 0.611 nan 8.360 nan 0.000 0.466 328 D N 0.831 121.165 120.400 -0.109 0.000 2.144 328 D HA -0.167 4.473 4.640 0.000 0.000 0.199 328 D C 1.846 178.142 176.300 -0.007 0.000 0.984 328 D CA 0.585 54.580 54.000 -0.009 0.000 0.834 328 D CB -0.185 40.585 40.800 -0.049 0.000 0.955 328 D HN 0.062 nan 8.370 nan 0.000 0.465 329 L N 0.864 122.065 121.223 -0.036 0.000 2.056 329 L HA -0.120 4.220 4.340 0.000 0.000 0.207 329 L C 1.875 178.745 176.870 0.001 0.000 1.078 329 L CA 1.624 56.447 54.840 -0.028 0.000 0.749 329 L CB -0.258 41.776 42.059 -0.042 0.000 0.901 329 L HN -0.126 nan 8.230 nan 0.000 0.433 330 E N -0.117 120.085 120.200 0.004 0.000 2.023 330 E HA -0.244 4.106 4.350 0.000 0.000 0.196 330 E C 2.167 178.817 176.600 0.084 0.000 1.003 330 E CA 2.232 58.651 56.400 0.032 0.000 0.809 330 E CB -0.983 28.734 29.700 0.029 0.000 0.755 330 E HN 0.737 nan 8.360 nan 0.000 0.449 331 T N -0.097 114.542 114.554 0.142 0.000 2.720 331 T HA -0.108 4.242 4.350 0.000 0.000 0.268 331 T C 2.126 176.951 174.700 0.208 0.000 1.037 331 T CA 1.794 64.023 62.100 0.214 0.000 1.144 331 T CB -0.375 68.631 68.868 0.230 0.000 0.864 331 T HN 0.182 nan 8.240 nan 0.000 0.444 332 A N 1.900 124.781 122.820 0.102 0.000 1.933 332 A HA -0.040 4.280 4.320 0.000 0.000 0.218 332 A C 2.605 180.240 177.584 0.084 0.000 1.175 332 A CA 1.488 53.564 52.037 0.066 0.000 0.628 332 A CB -0.666 18.331 19.000 -0.004 0.000 0.814 332 A HN 0.562 nan 8.150 nan 0.000 0.444 333 R N -0.814 119.721 120.500 0.059 0.000 2.066 333 R HA -0.072 4.269 4.340 0.000 0.000 0.232 333 R C 2.025 178.347 176.300 0.037 0.000 1.131 333 R CA 1.423 57.544 56.100 0.035 0.000 0.955 333 R CB -0.587 29.722 30.300 0.015 0.000 0.851 333 R HN 0.364 nan 8.270 nan 0.000 0.432 334 V N -0.029 119.910 119.914 0.042 0.000 2.380 334 V HA -0.257 3.863 4.120 0.000 0.000 0.251 334 V C 1.322 177.341 176.094 -0.126 0.000 1.063 334 V CA 1.703 63.976 62.300 -0.045 0.000 1.055 334 V CB -0.428 31.359 31.823 -0.059 0.000 0.657 334 V HN 0.339 nan 8.190 nan 0.000 0.455 335 Y N -0.213 120.107 120.300 0.033 0.000 2.457 335 Y HA 0.432 4.982 4.550 0.000 0.000 0.263 335 Y C 1.816 177.757 175.900 0.069 0.000 1.164 335 Y CA 0.370 58.514 58.100 0.074 0.000 1.274 335 Y CB 0.193 38.716 38.460 0.106 0.000 1.097 335 Y HN 0.307 nan 8.280 nan 0.000 0.523 336 G N 0.749 109.630 108.800 0.134 0.000 2.198 336 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 336 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 336 G C -0.268 174.679 174.900 0.079 0.000 1.025 336 G CA -0.163 44.988 45.100 0.084 0.000 0.769 336 G HN 0.083 nan 8.290 nan 0.000 0.507 337 L N 1.179 122.446 121.223 0.072 0.000 2.418 337 L HA 0.546 4.886 4.340 0.000 0.000 0.265 337 L C -0.777 176.071 176.870 -0.037 0.000 1.143 337 L CA -2.304 52.532 54.840 -0.007 0.000 0.809 337 L CB 0.317 42.334 42.059 -0.071 0.000 1.124 337 L HN 0.082 nan 8.230 nan 0.000 0.456 338 P HA 0.063 nan 4.420 nan 0.000 0.276 338 P C 0.502 177.753 177.300 -0.081 0.000 1.261 338 P CA -0.539 62.519 63.100 -0.071 0.000 0.800 338 P CB 1.103 32.753 31.700 -0.083 0.000 1.066 339 L N 1.987 123.166 121.223 -0.074 0.000 2.209 339 L HA 0.172 4.513 4.340 0.000 0.000 0.207 339 L C 1.169 177.969 176.870 -0.116 0.000 1.094 339 L CA 0.817 55.602 54.840 -0.091 0.000 0.790 339 L CB -0.982 41.029 42.059 -0.081 0.000 0.932 339 L HN 0.343 nan 8.230 nan 0.000 0.447 340 L N 1.608 122.775 121.223 -0.093 0.000 3.592 340 L HA -0.277 4.063 4.340 0.000 0.000 0.633 340 L C 0.143 176.941 176.870 -0.120 0.000 1.071 340 L CA 0.363 55.154 54.840 -0.082 0.000 1.090 340 L CB -0.412 41.607 42.059 -0.067 0.000 1.328 340 L HN 0.442 nan 8.230 nan 0.000 0.786 341 K N 1.938 122.280 120.400 -0.095 0.000 2.322 341 K HA 0.272 4.592 4.320 0.000 0.000 0.283 341 K C 1.156 177.728 176.600 -0.046 0.000 1.042 341 K CA 0.540 56.760 56.287 -0.111 0.000 0.958 341 K CB 0.833 33.297 32.500 -0.060 0.000 0.984 341 K HN 0.514 nan 8.250 nan 0.000 0.473 342 T N -0.730 113.806 114.554 -0.031 0.000 2.993 342 T HA 0.186 4.536 4.350 0.000 0.000 0.260 342 T C -0.070 174.746 174.700 0.193 0.000 0.939 342 T CA -0.309 61.858 62.100 0.112 0.000 0.886 342 T CB 0.428 69.412 68.868 0.193 0.000 1.209 342 T HN 0.206 nan 8.240 nan 0.000 0.518 343 V N 3.451 123.493 119.914 0.212 0.000 2.735 343 V HA 0.626 4.746 4.120 0.000 0.000 0.310 343 V C -0.884 175.290 176.094 0.134 0.000 1.061 343 V CA -1.099 61.329 62.300 0.214 0.000 0.913 343 V CB 2.059 34.064 31.823 0.303 0.000 1.005 343 V HN 0.586 nan 8.190 nan 0.000 0.428 344 D N 2.290 122.754 120.400 0.106 0.000 2.437 344 D HA 0.250 4.890 4.640 0.000 0.000 0.259 344 D C 0.969 177.318 176.300 0.081 0.000 1.118 344 D CA -0.624 53.425 54.000 0.082 0.000 1.017 344 D CB 0.707 41.551 40.800 0.073 0.000 1.120 344 D HN 0.383 nan 8.370 nan 0.000 0.541 345 E N 0.093 120.333 120.200 0.067 0.000 2.187 345 E HA -0.288 4.062 4.350 0.000 0.000 0.199 345 E C 1.349 178.000 176.600 0.084 0.000 1.004 345 E CA 1.350 57.789 56.400 0.065 0.000 0.813 345 E CB -0.366 29.364 29.700 0.050 0.000 0.736 345 E HN 0.823 nan 8.360 nan 0.000 0.468 346 E N -0.126 120.132 120.200 0.097 0.000 2.481 346 E HA 0.043 4.393 4.350 0.000 0.000 0.195 346 E C 0.637 177.367 176.600 0.217 0.000 1.047 346 E CA 0.556 57.036 56.400 0.134 0.000 0.867 346 E CB 0.012 29.779 29.700 0.112 0.000 0.858 346 E HN 0.339 nan 8.360 nan 0.000 0.513 347 G N 1.728 110.620 108.800 0.153 0.000 2.132 347 G HA2 -0.296 3.664 3.960 0.000 0.000 0.234 347 G HA3 -0.296 3.664 3.960 0.000 0.000 0.234 347 G C -0.113 174.821 174.900 0.056 0.000 0.989 347 G CA 0.433 45.593 45.100 0.100 0.000 0.676 347 G HN 0.371 nan 8.290 nan 0.000 0.522 348 K N 0.339 120.817 120.400 0.130 0.000 2.123 348 K HA 0.795 5.115 4.320 0.000 0.000 0.259 348 K C 0.314 176.985 176.600 0.118 0.000 0.960 348 K CA -1.256 55.108 56.287 0.128 0.000 0.872 348 K CB 1.864 34.449 32.500 0.142 0.000 1.079 348 K HN -0.037 nan 8.250 nan 0.000 0.440 349 L N 3.570 124.871 121.223 0.130 0.000 2.456 349 L HA 0.046 4.386 4.340 0.000 0.000 0.272 349 L C 0.982 177.934 176.870 0.137 0.000 1.189 349 L CA 0.312 55.248 54.840 0.160 0.000 0.846 349 L CB 0.353 42.534 42.059 0.205 0.000 1.111 349 L HN 0.829 nan 8.230 nan 0.000 0.475 350 L N 3.881 125.183 121.223 0.131 0.000 2.616 350 L HA 0.142 4.482 4.340 0.000 0.000 0.229 350 L C 0.286 177.208 176.870 0.087 0.000 1.110 350 L CA 0.025 54.922 54.840 0.096 0.000 0.884 350 L CB 0.348 42.455 42.059 0.080 0.000 1.115 350 L HN 0.502 nan 8.230 nan 0.000 0.481 351 V N -4.319 115.662 119.914 0.111 0.000 2.960 351 V HA 0.467 4.587 4.120 0.000 0.000 0.315 351 V C -0.172 175.956 176.094 0.057 0.000 1.087 351 V CA -1.071 61.283 62.300 0.090 0.000 0.982 351 V CB 1.915 33.808 31.823 0.117 0.000 1.039 351 V HN 0.015 nan 8.190 nan 0.000 0.437 352 E N 3.249 123.453 120.200 0.008 0.000 2.383 352 E HA 0.251 4.601 4.350 0.000 0.000 0.264 352 E C -2.043 174.455 176.600 -0.170 0.000 1.050 352 E CA -1.410 54.937 56.400 -0.087 0.000 0.896 352 E CB 1.050 30.715 29.700 -0.059 0.000 0.982 352 E HN 0.692 nan 8.360 nan 0.000 0.424 353 P HA 0.134 nan 4.420 nan 0.000 0.248 353 P C -0.596 176.196 177.300 -0.847 0.000 1.708 353 P CA 0.191 62.894 63.100 -0.661 0.000 1.062 353 P CB -0.172 31.123 31.700 -0.675 0.000 1.562 354 F N -0.613 119.310 119.950 -0.046 0.000 2.791 354 F HA 0.321 4.848 4.527 0.000 0.000 0.316 354 F C 0.795 176.597 175.800 0.004 0.000 1.134 354 F CA -0.763 57.217 58.000 -0.034 0.000 1.222 354 F CB 0.554 39.512 39.000 -0.070 0.000 1.034 354 F HN -0.316 nan 8.300 nan 0.000 0.516 355 K N 0.961 121.420 120.400 0.099 0.000 2.472 355 K HA 0.347 4.667 4.320 0.000 0.000 0.280 355 K C 1.140 177.794 176.600 0.091 0.000 1.028 355 K CA 1.092 57.434 56.287 0.091 0.000 1.045 355 K CB 0.351 32.882 32.500 0.051 0.000 0.902 355 K HN 0.465 nan 8.250 nan 0.000 0.478 356 G N 1.928 110.786 108.800 0.098 0.000 2.313 356 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 356 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 356 G C -0.256 174.706 174.900 0.104 0.000 1.023 356 G CA -0.603 44.549 45.100 0.087 0.000 0.626 356 G HN 0.351 nan 8.290 nan 0.000 0.503 357 L N 1.014 122.314 121.223 0.128 0.000 2.417 357 L HA 0.600 4.941 4.340 0.000 0.000 0.268 357 L C 0.607 177.553 176.870 0.127 0.000 1.158 357 L CA -0.861 54.053 54.840 0.123 0.000 0.819 357 L CB 0.208 42.344 42.059 0.129 0.000 1.112 357 L HN 0.288 nan 8.230 nan 0.000 0.458 358 Y N 2.220 122.497 120.300 -0.038 0.000 2.346 358 Y HA 0.083 4.633 4.550 0.000 0.000 0.330 358 Y C 1.245 177.058 175.900 -0.145 0.000 1.178 358 Y CA -0.637 57.405 58.100 -0.097 0.000 1.331 358 Y CB 0.688 39.037 38.460 -0.185 0.000 1.253 358 Y HN 0.580 nan 8.280 nan 0.000 0.529 359 F N 3.090 122.564 119.950 -0.792 0.000 2.192 359 F HA -0.188 4.339 4.527 0.000 0.000 0.301 359 F C 1.642 177.085 175.800 -0.594 0.000 1.079 359 F CA 1.294 58.856 58.000 -0.729 0.000 1.303 359 F CB -0.227 38.093 39.000 -1.133 0.000 1.024 359 F HN 0.406 nan 8.300 nan 0.000 0.494 360 R N 1.242 121.082 120.500 -1.100 0.000 2.115 360 R HA -0.071 4.269 4.340 0.000 0.000 0.226 360 R C 1.981 178.173 176.300 -0.180 0.000 1.100 360 R CA 1.606 57.376 56.100 -0.551 0.000 0.980 360 R CB -0.652 29.391 30.300 -0.429 0.000 0.875 360 R HN 0.613 nan 8.270 nan 0.000 0.445 361 E N 0.441 120.585 120.200 -0.094 0.000 2.112 361 E HA 0.002 4.352 4.350 0.000 0.000 0.190 361 E C 1.976 178.528 176.600 -0.080 0.000 0.979 361 E CA 0.801 57.176 56.400 -0.043 0.000 0.814 361 E CB -0.125 29.580 29.700 0.009 0.000 0.762 361 E HN 0.203 nan 8.360 nan 0.000 0.460 362 A N 2.195 124.938 122.820 -0.128 0.000 1.972 362 A HA -0.233 4.087 4.320 0.000 0.000 0.219 362 A C 2.047 179.462 177.584 -0.282 0.000 1.169 362 A CA 1.413 53.270 52.037 -0.300 0.000 0.635 362 A CB -0.752 18.072 19.000 -0.294 0.000 0.810 362 A HN 0.234 nan 8.150 nan 0.000 0.446 363 N N -0.568 118.077 118.700 -0.092 0.000 2.104 363 N HA -0.207 4.533 4.740 0.000 0.000 0.190 363 N C 2.067 177.559 175.510 -0.029 0.000 1.024 363 N CA 1.579 54.635 53.050 0.009 0.000 0.853 363 N CB -0.144 38.414 38.487 0.118 0.000 1.008 363 N HN 0.590 nan 8.380 nan 0.000 0.424 364 R N 0.351 120.831 120.500 -0.034 0.000 2.093 364 R HA 0.032 4.372 4.340 0.000 0.000 0.224 364 R C 2.170 178.465 176.300 -0.009 0.000 1.101 364 R CA 1.110 57.206 56.100 -0.007 0.000 0.979 364 R CB -0.141 30.159 30.300 0.001 0.000 0.877 364 R HN 0.177 nan 8.270 nan 0.000 0.441 365 A N 0.902 123.692 122.820 -0.050 0.000 1.898 365 A HA -0.105 4.215 4.320 0.000 0.000 0.216 365 A C 2.087 179.678 177.584 0.013 0.000 1.181 365 A CA 1.161 53.200 52.037 0.004 0.000 0.620 365 A CB -0.431 18.580 19.000 0.018 0.000 0.819 365 A HN 0.333 nan 8.150 nan 0.000 0.442 366 I N -0.831 119.637 120.570 -0.170 0.000 2.226 366 I HA -0.241 3.929 4.170 0.000 0.000 0.245 366 I C 2.434 178.616 176.117 0.108 0.000 1.100 366 I CA 1.264 62.536 61.300 -0.047 0.000 1.374 366 I CB -0.230 37.654 38.000 -0.193 0.000 1.057 366 I HN 0.406 nan 8.210 nan 0.000 0.413 367 L N 0.960 122.217 121.223 0.056 0.000 2.042 367 L HA -0.226 4.114 4.340 0.000 0.000 0.210 367 L C 2.606 179.531 176.870 0.092 0.000 1.076 367 L CA 1.835 56.719 54.840 0.072 0.000 0.749 367 L CB -0.595 41.495 42.059 0.051 0.000 0.893 367 L HN 0.078 nan 8.230 nan 0.000 0.432 368 R N -0.672 119.882 120.500 0.090 0.000 2.092 368 R HA -0.204 4.136 4.340 0.000 0.000 0.231 368 R C 2.088 178.463 176.300 0.125 0.000 1.119 368 R CA 1.797 57.954 56.100 0.095 0.000 0.970 368 R CB -0.344 30.006 30.300 0.085 0.000 0.864 368 R HN 0.629 nan 8.270 nan 0.000 0.440 369 D N -0.288 120.221 120.400 0.180 0.000 2.117 369 D HA -0.133 4.507 4.640 0.000 0.000 0.198 369 D C 1.886 178.299 176.300 0.188 0.000 0.982 369 D CA 1.065 55.202 54.000 0.228 0.000 0.828 369 D CB 0.062 41.105 40.800 0.405 0.000 0.967 369 D HN 0.239 nan 8.370 nan 0.000 0.464 370 L N -0.059 121.278 121.223 0.191 0.000 2.056 370 L HA -0.080 4.260 4.340 0.000 0.000 0.207 370 L C 2.786 179.718 176.870 0.103 0.000 1.078 370 L CA 0.956 55.876 54.840 0.134 0.000 0.749 370 L CB -0.514 41.624 42.059 0.133 0.000 0.901 370 L HN 0.083 nan 8.230 nan 0.000 0.433 371 R N 0.446 121.005 120.500 0.099 0.000 2.080 371 R HA -0.159 4.181 4.340 0.000 0.000 0.236 371 R C 2.253 178.596 176.300 0.070 0.000 1.137 371 R CA 1.744 57.892 56.100 0.079 0.000 0.943 371 R CB -0.596 29.746 30.300 0.070 0.000 0.846 371 R HN 0.366 nan 8.270 nan 0.000 0.431 372 G N 0.185 109.029 108.800 0.074 0.000 2.448 372 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 372 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 372 G C 1.255 176.190 174.900 0.057 0.000 1.127 372 G CA 0.443 45.581 45.100 0.063 0.000 0.766 372 G HN 0.343 nan 8.290 nan 0.000 0.552 373 R N -0.213 120.324 120.500 0.062 0.000 2.310 373 R HA 0.275 4.615 4.340 0.000 0.000 0.202 373 R C 1.688 178.016 176.300 0.047 0.000 0.933 373 R CA 0.430 56.558 56.100 0.047 0.000 1.054 373 R CB 0.180 30.501 30.300 0.035 0.000 0.985 373 R HN 0.315 nan 8.270 nan 0.000 0.489 374 G N 0.922 109.757 108.800 0.059 0.000 2.153 374 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 374 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 374 G C 0.529 175.481 174.900 0.088 0.000 0.994 374 G CA 0.074 45.215 45.100 0.068 0.000 0.698 374 G HN 0.330 nan 8.290 nan 0.000 0.521 375 L N -0.972 120.304 121.223 0.087 0.000 2.585 375 L HA 0.388 4.728 4.340 0.000 0.000 0.226 375 L C 1.099 178.058 176.870 0.148 0.000 1.113 375 L CA -0.248 54.656 54.840 0.107 0.000 0.876 375 L CB 0.239 42.339 42.059 0.069 0.000 1.072 375 L HN 0.247 nan 8.230 nan 0.000 0.468 376 L N -0.273 121.033 121.223 0.139 0.000 2.268 376 L HA 0.142 4.482 4.340 0.000 0.000 0.289 376 L C 0.607 177.592 176.870 0.192 0.000 1.064 376 L CA 0.112 55.048 54.840 0.159 0.000 0.824 376 L CB 0.555 42.681 42.059 0.112 0.000 1.202 376 L HN -0.058 nan 8.230 nan 0.000 0.433 377 F N 4.997 125.021 119.950 0.124 0.000 2.074 377 F HA 0.137 4.664 4.527 0.000 0.000 0.293 377 F C 0.857 176.728 175.800 0.118 0.000 1.116 377 F CA 1.045 59.109 58.000 0.107 0.000 1.212 377 F CB 0.140 39.206 39.000 0.110 0.000 0.998 377 F HN 0.516 nan 8.300 nan 0.000 0.471 378 K N -0.170 120.295 120.400 0.108 0.000 2.587 378 K HA 0.242 4.562 4.320 0.000 0.000 0.276 378 K C -1.521 175.237 176.600 0.263 0.000 0.956 378 K CA -0.637 55.666 56.287 0.027 0.000 0.857 378 K CB 1.833 34.249 32.500 -0.141 0.000 1.431 378 K HN 0.009 nan 8.250 nan 0.000 0.420 379 E N 0.995 121.302 120.200 0.178 0.000 2.222 379 E HA 0.245 4.595 4.350 0.000 0.000 0.272 379 E C -1.332 175.415 176.600 0.245 0.000 0.982 379 E CA -0.745 55.773 56.400 0.197 0.000 0.842 379 E CB 1.874 31.653 29.700 0.131 0.000 1.144 379 E HN 0.294 nan 8.360 nan 0.000 0.397 380 E N 1.023 121.385 120.200 0.271 0.000 2.182 380 E HA 0.254 4.605 4.350 0.000 0.000 0.258 380 E C -1.537 175.211 176.600 0.247 0.000 0.879 380 E CA -0.319 56.249 56.400 0.280 0.000 0.754 380 E CB 1.435 31.392 29.700 0.428 0.000 1.162 380 E HN 0.278 nan 8.360 nan 0.000 0.419 381 S N 3.171 119.009 115.700 0.230 0.000 2.549 381 S HA 0.285 4.755 4.470 0.000 0.000 0.297 381 S C 0.059 174.831 174.600 0.287 0.000 1.115 381 S CA -0.578 57.804 58.200 0.304 0.000 1.059 381 S CB 0.342 63.730 63.200 0.313 0.000 1.046 381 S HN 0.570 nan 8.310 nan 0.000 0.506 382 Y N 3.581 123.945 120.300 0.106 0.000 2.462 382 Y HA 0.429 4.979 4.550 0.000 0.000 0.261 382 Y C 0.770 176.770 175.900 0.166 0.000 1.146 382 Y CA -0.475 57.648 58.100 0.038 0.000 1.283 382 Y CB -0.986 37.452 38.460 -0.037 0.000 1.090 382 Y HN 0.417 nan 8.280 nan 0.000 0.526 383 L N 0.577 121.819 121.223 0.031 0.000 2.371 383 L HA -0.080 4.260 4.340 0.000 0.000 0.176 383 L C 1.553 178.652 176.870 0.382 0.000 1.180 383 L CA 1.197 56.077 54.840 0.066 0.000 2.605 383 L CB -0.849 41.135 42.059 -0.125 0.000 2.523 383 L HN 0.235 nan 8.230 nan 0.000 0.897 384 H N -2.677 116.417 119.070 0.040 0.000 4.723 384 H HA -0.191 4.365 4.556 0.000 0.000 0.103 384 H C 0.277 175.669 175.328 0.107 0.000 0.619 384 H CA 1.099 57.189 56.048 0.071 0.000 1.203 384 H CB -1.191 28.617 29.762 0.076 0.000 0.604 384 H HN 0.418 nan 8.280 nan 0.000 0.623 385 S N -1.100 114.774 115.700 0.290 0.000 2.540 385 S HA 0.471 4.941 4.470 0.000 0.000 0.275 385 S C -1.050 173.564 174.600 0.023 0.000 1.123 385 S CA -0.805 57.510 58.200 0.191 0.000 0.907 385 S CB 1.160 64.496 63.200 0.227 0.000 1.081 385 S HN 0.349 nan 8.310 nan 0.000 0.476 386 Y N 5.553 125.782 120.300 -0.118 0.000 2.511 386 Y HA 0.412 4.963 4.550 0.000 0.000 0.332 386 Y C -1.389 174.314 175.900 -0.328 0.000 1.177 386 Y CA -0.895 57.103 58.100 -0.170 0.000 1.422 386 Y CB 0.992 39.398 38.460 -0.090 0.000 1.271 386 Y HN 0.542 nan 8.280 nan 0.000 0.550 387 P HA 0.142 nan 4.420 nan 0.000 0.263 387 P C -0.808 176.261 177.300 -0.385 0.000 1.821 387 P CA -0.071 62.453 63.100 -0.960 0.000 1.186 387 P CB 0.095 31.070 31.700 -1.209 0.000 1.623 388 H N 0.000 119.029 119.070 -0.069 0.000 2.539 388 H HA 0.000 4.556 4.556 0.000 0.000 0.296 388 H CA 0.000 56.061 56.048 0.022 0.000 1.023 388 H CB 0.000 29.815 29.762 0.088 0.000 1.292 388 H HN 0.000 nan 8.280 nan 0.000 0.496