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 2uvp_1_D DATA FIRST_RESID 2 DATA SEQUENCE KNFYDWIKEF VRDQGEFIAQ QSGWLELERS SYAKLIAQTI SHVLNGGSLL DATA SEQUENCE VSADSSRHWF LNYILSNLNP KDLKERPLLS VIDFNASSFY PKXXXNLSLA DATA SEQUENCE TIEMTYQNPM FWHVGKIENE GLKTILLSKI PSFLWLFEEL KEDCLLLKEH DATA SEQUENCE DSLLDYKLLQ LFKLFENALF SVLYNKVTL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.084 0.000 0.988 2 K CA 0.000 56.328 56.287 0.069 0.000 0.838 2 K CB 0.000 32.567 32.500 0.111 0.000 1.064 3 N N 2.701 121.475 118.700 0.123 0.000 2.492 3 N HA 0.059 4.798 4.740 -0.002 0.000 0.262 3 N C 0.664 176.302 175.510 0.214 0.000 1.202 3 N CA -0.002 53.150 53.050 0.171 0.000 0.926 3 N CB 0.355 38.959 38.487 0.196 0.000 1.078 3 N HN 0.556 nan 8.380 nan 0.000 0.454 4 F N 3.925 123.894 119.950 0.031 0.000 2.063 4 F HA -0.313 4.213 4.527 -0.002 0.000 0.298 4 F C 0.935 176.728 175.800 -0.011 0.000 1.105 4 F CA 1.839 59.801 58.000 -0.063 0.000 1.215 4 F CB -0.340 38.469 39.000 -0.319 0.000 0.972 4 F HN 0.686 nan 8.300 nan 0.000 0.483 5 Y N 0.195 120.652 120.300 0.261 0.000 2.314 5 Y HA -0.159 4.390 4.550 -0.002 0.000 0.293 5 Y C 2.393 178.320 175.900 0.045 0.000 1.129 5 Y CA 1.229 59.409 58.100 0.134 0.000 1.201 5 Y CB -0.778 37.795 38.460 0.188 0.000 0.999 5 Y HN 0.080 nan 8.280 nan 0.000 0.541 6 D N -0.871 119.653 120.400 0.206 0.000 2.097 6 D HA -0.212 4.427 4.640 -0.002 0.000 0.197 6 D C 1.854 178.195 176.300 0.068 0.000 0.984 6 D CA 1.231 55.304 54.000 0.122 0.000 0.826 6 D CB -0.868 40.010 40.800 0.129 0.000 0.973 6 D HN 0.478 nan 8.370 nan 0.000 0.460 7 W N 1.835 123.080 121.300 -0.092 0.000 2.335 7 W HA -0.130 4.529 4.660 -0.002 0.000 0.311 7 W C 2.134 178.566 176.519 -0.145 0.000 1.213 7 W CA 1.055 58.328 57.345 -0.119 0.000 1.274 7 W CB -0.549 28.809 29.460 -0.169 0.000 1.148 7 W HN -0.078 nan 8.180 nan 0.000 0.498 8 I N 1.029 121.347 120.570 -0.420 0.000 2.315 8 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 8 I C 2.311 178.167 176.117 -0.436 0.000 1.117 8 I CA 1.614 62.468 61.300 -0.745 0.000 1.404 8 I CB -0.309 37.343 38.000 -0.580 0.000 1.071 8 I HN -0.027 nan 8.210 nan 0.000 0.419 9 K N 0.247 120.508 120.400 -0.232 0.000 2.063 9 K HA -0.273 4.046 4.320 -0.002 0.000 0.208 9 K C 2.031 178.527 176.600 -0.173 0.000 1.048 9 K CA 1.884 58.090 56.287 -0.135 0.000 0.928 9 K CB -0.194 32.275 32.500 -0.052 0.000 0.713 9 K HN 0.399 nan 8.250 nan 0.000 0.442 10 E N 0.227 120.294 120.200 -0.222 0.000 2.072 10 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 10 E C 1.863 178.291 176.600 -0.288 0.000 0.985 10 E CA 0.825 57.097 56.400 -0.212 0.000 0.801 10 E CB -0.082 29.512 29.700 -0.176 0.000 0.750 10 E HN 0.236 nan 8.360 nan 0.000 0.452 11 F N 0.739 120.295 119.950 -0.656 0.000 2.095 11 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 11 F C 2.077 177.647 175.800 -0.383 0.000 1.104 11 F CA 1.383 58.990 58.000 -0.654 0.000 1.232 11 F CB -0.241 38.020 39.000 -1.231 0.000 0.987 11 F HN -0.110 nan 8.300 nan 0.000 0.475 12 V N 0.970 120.796 119.914 -0.147 0.000 2.343 12 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 12 V C 2.567 178.574 176.094 -0.146 0.000 1.051 12 V CA 2.281 64.526 62.300 -0.092 0.000 1.036 12 V CB -0.783 31.012 31.823 -0.047 0.000 0.654 12 V HN 0.336 nan 8.190 nan 0.000 0.451 13 R N 0.017 120.427 120.500 -0.151 0.000 2.073 13 R HA -0.193 4.146 4.340 -0.002 0.000 0.234 13 R C 2.035 178.247 176.300 -0.147 0.000 1.134 13 R CA 2.151 58.178 56.100 -0.121 0.000 0.952 13 R CB -0.347 29.892 30.300 -0.102 0.000 0.850 13 R HN 0.484 nan 8.270 nan 0.000 0.433 14 D N 0.128 120.397 120.400 -0.218 0.000 2.144 14 D HA -0.191 4.448 4.640 -0.002 0.000 0.200 14 D C 1.819 177.977 176.300 -0.236 0.000 0.978 14 D CA 0.992 54.854 54.000 -0.231 0.000 0.833 14 D CB -0.224 40.390 40.800 -0.309 0.000 0.961 14 D HN 0.387 nan 8.370 nan 0.000 0.470 15 Q N 0.271 119.859 119.800 -0.353 0.000 2.050 15 Q HA -0.117 4.221 4.340 -0.002 0.000 0.202 15 Q C 2.116 178.050 176.000 -0.109 0.000 0.980 15 Q CA 1.848 57.487 55.803 -0.273 0.000 0.840 15 Q CB -0.318 28.233 28.738 -0.311 0.000 0.898 15 Q HN 0.291 nan 8.270 nan 0.000 0.424 16 G N 0.166 108.905 108.800 -0.102 0.000 2.408 16 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 16 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 16 G C 1.051 175.913 174.900 -0.063 0.000 1.150 16 G CA 0.722 45.776 45.100 -0.077 0.000 0.776 16 G HN 0.434 nan 8.290 nan 0.000 0.542 17 E N -0.603 119.569 120.200 -0.046 0.000 2.106 17 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 17 E C 1.988 178.607 176.600 0.032 0.000 0.984 17 E CA 0.484 56.874 56.400 -0.017 0.000 0.806 17 E CB -0.190 29.499 29.700 -0.018 0.000 0.750 17 E HN 0.534 nan 8.360 nan 0.000 0.458 18 F N 1.051 120.921 119.950 -0.132 0.000 2.163 18 F HA -0.121 4.405 4.527 -0.002 0.000 0.297 18 F C 2.044 177.766 175.800 -0.130 0.000 1.094 18 F CA 0.811 58.737 58.000 -0.122 0.000 1.290 18 F CB 0.104 39.022 39.000 -0.136 0.000 1.017 18 F HN -0.090 nan 8.300 nan 0.000 0.483 19 I N 0.434 120.888 120.570 -0.193 0.000 2.151 19 I HA -0.395 3.774 4.170 -0.002 0.000 0.243 19 I C 2.711 178.680 176.117 -0.247 0.000 1.080 19 I CA 1.383 62.489 61.300 -0.324 0.000 1.339 19 I CB -0.844 36.967 38.000 -0.316 0.000 1.039 19 I HN 0.249 nan 8.210 nan 0.000 0.409 20 A N -0.153 122.575 122.820 -0.155 0.000 1.877 20 A HA -0.306 4.013 4.320 -0.002 0.000 0.216 20 A C 2.312 179.829 177.584 -0.111 0.000 1.186 20 A CA 1.957 53.931 52.037 -0.104 0.000 0.620 20 A CB -0.834 18.128 19.000 -0.065 0.000 0.822 20 A HN 0.522 nan 8.150 nan 0.000 0.443 21 Q N -1.251 118.472 119.800 -0.128 0.000 2.112 21 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 21 Q C 1.493 177.398 176.000 -0.158 0.000 0.987 21 Q CA 1.731 57.465 55.803 -0.114 0.000 0.858 21 Q CB -0.076 28.621 28.738 -0.068 0.000 0.905 21 Q HN 0.607 nan 8.270 nan 0.000 0.420 22 Q N -0.514 119.107 119.800 -0.298 0.000 2.360 22 Q HA 0.026 4.365 4.340 -0.002 0.000 0.202 22 Q C 1.781 177.764 176.000 -0.029 0.000 0.915 22 Q CA 0.736 56.390 55.803 -0.248 0.000 0.943 22 Q CB 0.761 29.166 28.738 -0.555 0.000 1.064 22 Q HN 0.432 nan 8.270 nan 0.000 0.511 23 S N -0.948 114.727 115.700 -0.041 0.000 2.474 23 S HA -0.044 4.425 4.470 -0.002 0.000 0.235 23 S C 1.620 176.259 174.600 0.064 0.000 0.997 23 S CA 0.997 59.221 58.200 0.040 0.000 0.949 23 S CB -0.177 63.007 63.200 -0.028 0.000 0.766 23 S HN 0.338 nan 8.310 nan 0.000 0.517 24 G N 1.077 109.894 108.800 0.029 0.000 3.284 24 G HA2 0.145 4.103 3.960 -0.002 0.000 0.236 24 G HA3 0.145 4.103 3.960 -0.002 0.000 0.236 24 G C 0.997 175.861 174.900 -0.061 0.000 1.158 24 G CA -0.004 45.073 45.100 -0.039 0.000 0.774 24 G HN 0.713 nan 8.290 nan 0.000 0.545 25 W N -0.032 121.215 121.300 -0.088 0.000 2.342 25 W HA -0.109 4.550 4.660 -0.002 0.000 0.297 25 W C 1.203 177.676 176.519 -0.077 0.000 1.213 25 W CA 0.293 57.589 57.345 -0.081 0.000 1.251 25 W CB -0.958 28.444 29.460 -0.097 0.000 1.136 25 W HN 0.188 nan 8.180 nan 0.000 0.526 26 L N 1.974 122.442 121.223 -1.258 0.000 2.291 26 L HA -0.063 4.276 4.340 -0.002 0.000 0.214 26 L C 2.462 179.015 176.870 -0.527 0.000 1.120 26 L CA 1.767 55.828 54.840 -1.299 0.000 0.799 26 L CB -0.855 40.302 42.059 -1.503 0.000 0.925 26 L HN -0.007 nan 8.230 nan 0.000 0.446 27 E N -0.831 119.178 120.200 -0.318 0.000 2.204 27 E HA -0.152 4.196 4.350 -0.002 0.000 0.194 27 E C 1.815 178.378 176.600 -0.063 0.000 0.989 27 E CA 0.959 57.280 56.400 -0.133 0.000 0.824 27 E CB -0.061 29.582 29.700 -0.095 0.000 0.756 27 E HN 0.497 nan 8.360 nan 0.000 0.477 28 L N 0.680 121.868 121.223 -0.059 0.000 2.607 28 L HA 0.114 4.453 4.340 -0.002 0.000 0.228 28 L C 0.697 177.595 176.870 0.047 0.000 1.123 28 L CA -0.276 54.571 54.840 0.011 0.000 0.890 28 L CB 0.292 42.375 42.059 0.039 0.000 1.103 28 L HN -0.064 nan 8.230 nan 0.000 0.468 29 E N 1.034 121.247 120.200 0.021 0.000 2.324 29 E HA 0.036 4.385 4.350 -0.002 0.000 0.271 29 E C 0.780 177.478 176.600 0.164 0.000 1.028 29 E CA 0.178 56.634 56.400 0.093 0.000 0.890 29 E CB 0.608 30.277 29.700 -0.053 0.000 1.004 29 E HN -0.040 nan 8.360 nan 0.000 0.431 30 R N 2.192 122.772 120.500 0.134 0.000 2.308 30 R HA 0.125 4.464 4.340 -0.002 0.000 0.202 30 R C 0.389 176.742 176.300 0.088 0.000 0.898 30 R CA 0.368 56.524 56.100 0.094 0.000 1.046 30 R CB -0.876 29.462 30.300 0.063 0.000 1.026 30 R HN 0.605 nan 8.270 nan 0.000 0.512 31 S N 0.214 115.991 115.700 0.128 0.000 2.580 31 S HA 0.090 4.558 4.470 -0.002 0.000 0.266 31 S C 0.594 175.248 174.600 0.089 0.000 1.354 31 S CA -0.347 57.917 58.200 0.106 0.000 1.008 31 S CB 1.039 64.306 63.200 0.111 0.000 0.898 31 S HN 0.036 nan 8.310 nan 0.000 0.555 32 S N 2.058 117.777 115.700 0.033 0.000 3.324 32 S HA 0.157 4.626 4.470 -0.002 0.000 0.229 32 S C 0.728 175.292 174.600 -0.061 0.000 1.417 32 S CA -0.488 57.677 58.200 -0.058 0.000 1.211 32 S CB -1.278 61.903 63.200 -0.031 0.000 1.157 32 S HN 0.773 nan 8.310 nan 0.000 0.491 33 Y N 0.362 120.655 120.300 -0.012 0.000 2.224 33 Y HA -0.030 4.519 4.550 -0.002 0.000 0.289 33 Y C 2.064 177.983 175.900 0.031 0.000 1.146 33 Y CA 0.957 59.054 58.100 -0.005 0.000 1.182 33 Y CB -0.931 37.481 38.460 -0.080 0.000 0.983 33 Y HN 0.382 nan 8.280 nan 0.000 0.524 34 A N 1.493 123.949 122.820 -0.606 0.000 1.877 34 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 34 A C 2.374 179.881 177.584 -0.127 0.000 1.186 34 A CA 2.036 53.889 52.037 -0.308 0.000 0.620 34 A CB -0.811 17.942 19.000 -0.411 0.000 0.822 34 A HN 0.545 nan 8.150 nan 0.000 0.443 35 K N -0.915 119.403 120.400 -0.135 0.000 2.057 35 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 35 K C 1.737 178.316 176.600 -0.035 0.000 1.049 35 K CA 1.308 57.550 56.287 -0.075 0.000 0.931 35 K CB -0.239 32.221 32.500 -0.066 0.000 0.714 35 K HN 0.279 nan 8.250 nan 0.000 0.440 36 L N 1.338 122.574 121.223 0.023 0.000 2.056 36 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 36 L C 2.141 178.968 176.870 -0.072 0.000 1.078 36 L CA 1.433 56.320 54.840 0.079 0.000 0.749 36 L CB -0.516 41.729 42.059 0.310 0.000 0.901 36 L HN 0.228 nan 8.230 nan 0.000 0.433 37 I N -0.775 119.825 120.570 0.050 0.000 2.226 37 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 37 I C 2.568 178.637 176.117 -0.081 0.000 1.100 37 I CA 1.237 62.547 61.300 0.018 0.000 1.374 37 I CB -0.468 37.670 38.000 0.230 0.000 1.057 37 I HN 0.225 nan 8.210 nan 0.000 0.413 38 A N 0.110 122.890 122.820 -0.067 0.000 1.902 38 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 38 A C 2.248 179.772 177.584 -0.100 0.000 1.181 38 A CA 1.608 53.596 52.037 -0.082 0.000 0.623 38 A CB -0.627 18.331 19.000 -0.070 0.000 0.818 38 A HN 0.474 nan 8.150 nan 0.000 0.443 39 Q N -1.016 118.717 119.800 -0.112 0.000 2.167 39 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 39 Q C 2.108 178.018 176.000 -0.149 0.000 0.970 39 Q CA 1.798 57.535 55.803 -0.109 0.000 0.855 39 Q CB -0.299 28.382 28.738 -0.094 0.000 0.911 39 Q HN 0.686 nan 8.270 nan 0.000 0.438 40 T N 1.038 115.421 114.554 -0.286 0.000 2.812 40 T HA -0.056 4.293 4.350 -0.002 0.000 0.264 40 T C 1.855 176.498 174.700 -0.094 0.000 1.042 40 T CA 0.769 62.663 62.100 -0.343 0.000 1.140 40 T CB -0.098 68.207 68.868 -0.939 0.000 0.870 40 T HN 0.191 nan 8.240 nan 0.000 0.445 41 I N 1.105 121.624 120.570 -0.086 0.000 2.226 41 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 41 I C 2.705 178.771 176.117 -0.085 0.000 1.100 41 I CA 0.938 62.175 61.300 -0.105 0.000 1.374 41 I CB -0.368 37.532 38.000 -0.167 0.000 1.057 41 I HN 0.173 nan 8.210 nan 0.000 0.413 42 S N -0.505 115.154 115.700 -0.068 0.000 2.370 42 S HA -0.290 4.179 4.470 -0.002 0.000 0.226 42 S C 1.973 176.558 174.600 -0.025 0.000 1.033 42 S CA 1.661 59.830 58.200 -0.051 0.000 1.011 42 S CB -0.472 62.703 63.200 -0.042 0.000 0.852 42 S HN 0.530 nan 8.310 nan 0.000 0.457 43 H N 1.177 120.188 119.070 -0.098 0.000 2.319 43 H HA -0.041 4.514 4.556 -0.002 0.000 0.299 43 H C 1.871 177.155 175.328 -0.073 0.000 1.092 43 H CA 1.898 57.895 56.048 -0.086 0.000 1.302 43 H CB -0.470 29.231 29.762 -0.102 0.000 1.373 43 H HN 0.145 nan 8.280 nan 0.000 0.497 44 V N 0.773 120.656 119.914 -0.051 0.000 2.287 44 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 44 V C 2.725 178.732 176.094 -0.144 0.000 1.053 44 V CA 1.975 64.215 62.300 -0.101 0.000 1.027 44 V CB -0.700 31.101 31.823 -0.038 0.000 0.646 44 V HN 0.435 nan 8.190 nan 0.000 0.447 45 L N 0.175 121.321 121.223 -0.129 0.000 2.131 45 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 45 L C 2.265 179.066 176.870 -0.114 0.000 1.092 45 L CA 1.767 56.535 54.840 -0.120 0.000 0.759 45 L CB -0.695 41.301 42.059 -0.106 0.000 0.903 45 L HN 0.491 nan 8.230 nan 0.000 0.435 46 N N -0.053 118.566 118.700 -0.136 0.000 2.521 46 N HA -0.070 4.669 4.740 -0.002 0.000 0.188 46 N C 1.102 176.517 175.510 -0.158 0.000 1.146 46 N CA 0.601 53.572 53.050 -0.132 0.000 0.893 46 N CB 0.278 38.689 38.487 -0.127 0.000 0.975 46 N HN 0.414 nan 8.380 nan 0.000 0.451 47 G N -0.138 108.555 108.800 -0.177 0.000 2.132 47 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.234 47 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.234 47 G C 0.281 175.053 174.900 -0.214 0.000 0.989 47 G CA -0.056 44.955 45.100 -0.150 0.000 0.676 47 G HN 0.514 nan 8.290 nan 0.000 0.522 48 G N 0.112 108.648 108.800 -0.440 0.000 2.527 48 G HA2 0.625 4.584 3.960 -0.002 0.000 0.248 48 G HA3 0.625 4.584 3.960 -0.002 0.000 0.248 48 G C 0.541 175.276 174.900 -0.275 0.000 1.231 48 G CA 0.838 45.507 45.100 -0.719 0.000 0.838 48 G HN 1.557 nan 8.290 nan 0.000 0.570 49 S N 0.177 115.867 115.700 -0.018 0.000 2.617 49 S HA 0.639 5.108 4.470 -0.002 0.000 0.283 49 S C -0.631 174.048 174.600 0.131 0.000 1.189 49 S CA -0.917 57.316 58.200 0.056 0.000 1.036 49 S CB 1.752 64.953 63.200 0.001 0.000 1.014 49 S HN 0.288 nan 8.310 nan 0.000 0.522 50 L N 2.365 123.645 121.223 0.095 0.000 2.280 50 L HA 0.512 4.851 4.340 -0.002 0.000 0.287 50 L C -0.979 175.903 176.870 0.021 0.000 1.023 50 L CA -0.723 54.183 54.840 0.110 0.000 0.819 50 L CB 0.920 43.144 42.059 0.275 0.000 1.212 50 L HN 0.674 nan 8.230 nan 0.000 0.420 51 L N 5.308 126.484 121.223 -0.079 0.000 2.264 51 L HA 0.456 4.795 4.340 -0.002 0.000 0.287 51 L C -0.126 176.815 176.870 0.119 0.000 1.039 51 L CA -0.134 54.659 54.840 -0.078 0.000 0.829 51 L CB 1.427 43.248 42.059 -0.396 0.000 1.211 51 L HN 0.191 nan 8.230 nan 0.000 0.427 52 V N 2.384 122.370 119.914 0.121 0.000 2.394 52 V HA 0.768 4.887 4.120 -0.002 0.000 0.282 52 V C 0.247 176.403 176.094 0.103 0.000 1.031 52 V CA -0.425 61.871 62.300 -0.005 0.000 0.881 52 V CB 1.410 33.050 31.823 -0.305 0.000 0.982 52 V HN 0.852 nan 8.190 nan 0.000 0.451 53 S N 3.098 118.868 115.700 0.117 0.000 2.632 53 S HA 1.001 5.470 4.470 -0.002 0.000 0.289 53 S C -0.615 173.948 174.600 -0.061 0.000 1.115 53 S CA -0.365 57.966 58.200 0.220 0.000 0.889 53 S CB 2.451 66.036 63.200 0.641 0.000 1.116 53 S HN 1.525 nan 8.310 nan 0.000 0.486 54 A N 0.975 123.762 122.820 -0.054 0.000 2.594 54 A HA 0.685 5.004 4.320 -0.002 0.000 0.295 54 A C -1.022 176.539 177.584 -0.038 0.000 1.071 54 A CA -0.733 51.150 52.037 -0.256 0.000 0.685 54 A CB 0.812 19.653 19.000 -0.265 0.000 1.285 54 A HN 1.033 nan 8.150 nan 0.000 0.405 55 D N 0.731 121.107 120.400 -0.040 0.000 2.354 55 D HA 0.216 4.855 4.640 -0.002 0.000 0.238 55 D C 1.458 177.783 176.300 0.041 0.000 1.250 55 D CA 0.417 54.466 54.000 0.081 0.000 0.911 55 D CB 0.347 41.228 40.800 0.136 0.000 1.163 55 D HN 0.593 nan 8.370 nan 0.000 0.456 56 S N 0.169 115.900 115.700 0.052 0.000 2.370 56 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 56 S C 1.880 176.531 174.600 0.085 0.000 1.033 56 S CA 1.219 59.439 58.200 0.033 0.000 1.011 56 S CB -0.888 62.325 63.200 0.022 0.000 0.852 56 S HN 0.461 nan 8.310 nan 0.000 0.457 57 S N 1.177 116.944 115.700 0.111 0.000 2.474 57 S HA 0.164 4.633 4.470 -0.002 0.000 0.235 57 S C 1.501 176.231 174.600 0.216 0.000 0.997 57 S CA 0.664 58.968 58.200 0.173 0.000 0.949 57 S CB -0.172 63.128 63.200 0.167 0.000 0.766 57 S HN 0.335 nan 8.310 nan 0.000 0.517 58 R N -0.044 120.485 120.500 0.048 0.000 2.466 58 R HA 0.274 4.613 4.340 -0.002 0.000 0.279 58 R C 1.150 177.278 176.300 -0.288 0.000 0.976 58 R CA -0.061 55.891 56.100 -0.246 0.000 1.081 58 R CB -0.623 29.523 30.300 -0.257 0.000 1.215 58 R HN 0.354 nan 8.270 nan 0.000 0.546 59 H N 0.470 119.456 119.070 -0.141 0.000 2.390 59 H HA -0.209 4.345 4.556 -0.002 0.000 0.298 59 H C 1.395 176.668 175.328 -0.092 0.000 1.106 59 H CA 2.473 58.454 56.048 -0.112 0.000 1.297 59 H CB -0.003 29.741 29.762 -0.029 0.000 1.375 59 H HN 0.447 nan 8.280 nan 0.000 0.509 60 W N -0.770 120.491 121.300 -0.064 0.000 2.342 60 W HA -0.227 4.433 4.660 -0.001 0.000 0.297 60 W C 1.547 178.038 176.519 -0.046 0.000 1.213 60 W CA 0.765 58.048 57.345 -0.103 0.000 1.251 60 W CB -1.591 27.850 29.460 -0.031 0.000 1.136 60 W HN 0.220 nan 8.180 nan 0.000 0.526 61 F N 1.474 120.712 119.950 -1.186 0.000 2.234 61 F HA 0.020 4.546 4.527 -0.002 0.000 0.296 61 F C 2.556 177.987 175.800 -0.614 0.000 1.089 61 F CA 1.050 58.374 58.000 -1.126 0.000 1.343 61 F CB -0.850 37.178 39.000 -1.620 0.000 1.040 61 F HN -0.232 nan 8.300 nan 0.000 0.498 62 L N 0.444 121.308 121.223 -0.597 0.000 1.990 62 L HA -0.340 3.999 4.340 -0.002 0.000 0.213 62 L C 2.489 179.071 176.870 -0.481 0.000 1.072 62 L CA 2.086 56.597 54.840 -0.547 0.000 0.755 62 L CB -0.721 41.154 42.059 -0.306 0.000 0.889 62 L HN 0.230 nan 8.230 nan 0.000 0.432 63 N N -0.456 118.005 118.700 -0.398 0.000 2.061 63 N HA -0.313 4.426 4.740 -0.002 0.000 0.193 63 N C 1.884 177.243 175.510 -0.252 0.000 1.030 63 N CA 1.986 54.860 53.050 -0.294 0.000 0.856 63 N CB -0.504 37.826 38.487 -0.262 0.000 1.023 63 N HN 0.455 nan 8.380 nan 0.000 0.424 64 Y N 1.185 121.253 120.300 -0.388 0.000 2.165 64 Y HA -0.112 4.437 4.550 -0.002 0.000 0.286 64 Y C 2.398 177.880 175.900 -0.697 0.000 1.155 64 Y CA 1.596 59.442 58.100 -0.423 0.000 1.164 64 Y CB -0.343 37.922 38.460 -0.326 0.000 0.978 64 Y HN 0.072 nan 8.280 nan 0.000 0.513 65 I N -0.427 119.655 120.570 -0.813 0.000 2.142 65 I HA -0.363 3.805 4.170 -0.002 0.000 0.240 65 I C 2.253 178.093 176.117 -0.462 0.000 1.078 65 I CA 1.529 62.305 61.300 -0.872 0.000 1.343 65 I CB -0.487 36.904 38.000 -1.015 0.000 1.046 65 I HN 0.235 nan 8.210 nan 0.000 0.405 66 L N 0.265 121.264 121.223 -0.372 0.000 2.046 66 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 66 L C 2.761 179.536 176.870 -0.159 0.000 1.077 66 L CA 1.804 56.525 54.840 -0.199 0.000 0.747 66 L CB -0.827 41.130 42.059 -0.170 0.000 0.896 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 S N -0.802 114.762 115.700 -0.227 0.000 2.414 67 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 67 S C 1.632 176.118 174.600 -0.190 0.000 1.022 67 S CA 1.121 59.214 58.200 -0.178 0.000 0.958 67 S CB -0.462 62.634 63.200 -0.174 0.000 0.797 67 S HN 0.382 nan 8.310 nan 0.000 0.493 68 N N 1.299 119.803 118.700 -0.328 0.000 2.207 68 N HA 0.175 4.914 4.740 -0.002 0.000 0.182 68 N C 1.434 176.997 175.510 0.088 0.000 1.020 68 N CA 0.699 53.625 53.050 -0.206 0.000 0.858 68 N CB -0.362 37.847 38.487 -0.464 0.000 0.991 68 N HN 0.148 nan 8.380 nan 0.000 0.427 69 L N 0.551 121.877 121.223 0.172 0.000 2.093 69 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 69 L C -0.000 176.983 176.870 0.189 0.000 1.085 69 L CA 1.500 56.517 54.840 0.295 0.000 0.755 69 L CB -0.544 41.715 42.059 0.332 0.000 0.904 69 L HN 0.198 nan 8.230 nan 0.000 0.435 70 N N 0.160 118.916 118.700 0.094 0.000 2.841 70 N HA 0.246 4.985 4.740 -0.002 0.000 0.257 70 N C -2.456 173.070 175.510 0.027 0.000 1.396 70 N CA -1.042 52.051 53.050 0.071 0.000 0.823 70 N CB 1.294 39.819 38.487 0.063 0.000 1.162 70 N HN 0.122 nan 8.380 nan 0.000 0.503 71 P HA 0.055 nan 4.420 nan 0.000 0.272 71 P C 0.935 178.238 177.300 0.006 0.000 1.240 71 P CA -0.318 62.780 63.100 -0.004 0.000 0.791 71 P CB 1.972 33.669 31.700 -0.005 0.000 0.978 72 K N 0.212 120.611 120.400 -0.002 0.000 2.063 72 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 72 K C 0.343 176.950 176.600 0.011 0.000 1.048 72 K CA 1.474 57.763 56.287 0.003 0.000 0.928 72 K CB -0.173 32.327 32.500 -0.000 0.000 0.713 72 K HN 0.434 nan 8.250 nan 0.000 0.442 73 D N 0.308 120.715 120.400 0.012 0.000 2.427 73 D HA 0.100 4.739 4.640 -0.002 0.000 0.226 73 D C 0.792 177.106 176.300 0.023 0.000 1.076 73 D CA -0.176 53.834 54.000 0.017 0.000 0.849 73 D CB 1.079 41.887 40.800 0.013 0.000 1.052 73 D HN 0.078 nan 8.370 nan 0.000 0.515 74 L N 3.458 124.702 121.223 0.035 0.000 2.291 74 L HA -0.098 4.241 4.340 -0.002 0.000 0.214 74 L C 1.751 178.655 176.870 0.056 0.000 1.120 74 L CA 0.254 55.126 54.840 0.053 0.000 0.799 74 L CB -0.331 41.769 42.059 0.068 0.000 0.925 74 L HN 0.449 nan 8.230 nan 0.000 0.446 75 K N -0.273 120.151 120.400 0.041 0.000 1.673 75 K HA -0.320 3.999 4.320 -0.002 0.000 0.127 75 K C 1.088 177.721 176.600 0.054 0.000 1.035 75 K CA 2.063 58.372 56.287 0.038 0.000 0.314 75 K CB -1.139 31.379 32.500 0.029 0.000 0.670 75 K HN 0.149 nan 8.250 nan 0.000 0.842 76 E N 2.195 122.435 120.200 0.067 0.000 2.478 76 E HA 0.048 4.397 4.350 -0.002 0.000 0.194 76 E C 0.517 177.220 176.600 0.172 0.000 1.045 76 E CA 0.329 56.779 56.400 0.084 0.000 0.868 76 E CB 0.088 29.812 29.700 0.039 0.000 0.885 76 E HN 0.255 nan 8.360 nan 0.000 0.505 77 R N 2.138 122.761 120.500 0.205 0.000 2.641 77 R HA 0.142 4.481 4.340 -0.002 0.000 0.269 77 R C -1.950 174.484 176.300 0.223 0.000 1.074 77 R CA -1.145 55.140 56.100 0.309 0.000 1.133 77 R CB -0.239 30.226 30.300 0.276 0.000 1.029 77 R HN -0.026 nan 8.270 nan 0.000 0.488 78 P HA -0.001 nan 4.420 nan 0.000 0.274 78 P C -0.874 176.498 177.300 0.119 0.000 1.237 78 P CA -0.475 62.699 63.100 0.124 0.000 0.793 78 P CB 0.580 32.316 31.700 0.061 0.000 0.977 79 L N 2.345 123.618 121.223 0.083 0.000 2.325 79 L HA 0.221 4.560 4.340 -0.002 0.000 0.284 79 L C -0.355 176.557 176.870 0.071 0.000 1.089 79 L CA -0.085 54.802 54.840 0.079 0.000 0.836 79 L CB -0.758 41.338 42.059 0.061 0.000 1.184 79 L HN 0.194 nan 8.230 nan 0.000 0.444 80 L N 3.734 125.011 121.223 0.090 0.000 2.350 80 L HA 0.307 4.646 4.340 -0.002 0.000 0.275 80 L C 0.885 177.805 176.870 0.084 0.000 1.099 80 L CA -0.297 54.593 54.840 0.083 0.000 0.808 80 L CB 1.322 43.454 42.059 0.122 0.000 1.149 80 L HN 0.635 nan 8.230 nan 0.000 0.442 81 S N 2.544 118.286 115.700 0.070 0.000 3.065 81 S HA 0.354 4.823 4.470 -0.002 0.000 0.311 81 S C -0.457 174.198 174.600 0.091 0.000 1.204 81 S CA -0.579 57.665 58.200 0.072 0.000 1.040 81 S CB -0.616 62.613 63.200 0.048 0.000 1.436 81 S HN 0.333 nan 8.310 nan 0.000 0.532 82 V N 6.560 126.530 119.914 0.094 0.000 2.588 82 V HA 0.598 4.717 4.120 -0.002 0.000 0.304 82 V C -0.321 175.813 176.094 0.066 0.000 1.042 82 V CA -0.762 61.593 62.300 0.093 0.000 0.877 82 V CB 1.811 33.699 31.823 0.108 0.000 0.996 82 V HN 0.669 nan 8.190 nan 0.000 0.425 83 I N 2.624 123.226 120.570 0.053 0.000 2.545 83 I HA 0.375 4.544 4.170 -0.002 0.000 0.292 83 I C -0.649 175.513 176.117 0.074 0.000 1.040 83 I CA -0.503 60.839 61.300 0.070 0.000 1.068 83 I CB 2.204 40.245 38.000 0.067 0.000 1.251 83 I HN 0.555 nan 8.210 nan 0.000 0.424 84 D N 5.121 125.562 120.400 0.068 0.000 2.359 84 D HA -0.018 4.621 4.640 -0.002 0.000 0.250 84 D C 0.541 176.938 176.300 0.161 0.000 1.264 84 D CA 0.229 54.266 54.000 0.063 0.000 0.911 84 D CB 0.456 41.264 40.800 0.014 0.000 1.056 84 D HN 0.377 nan 8.370 nan 0.000 0.499 85 F N 4.598 124.581 119.950 0.056 0.000 2.234 85 F HA -0.066 4.460 4.527 -0.002 0.000 0.296 85 F C 1.594 177.510 175.800 0.192 0.000 1.089 85 F CA 0.732 58.828 58.000 0.160 0.000 1.343 85 F CB -0.231 38.916 39.000 0.246 0.000 1.040 85 F HN 0.294 nan 8.300 nan 0.000 0.498 86 N N 0.739 119.429 118.700 -0.017 0.000 2.137 86 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 86 N C 1.735 177.022 175.510 -0.371 0.000 1.017 86 N CA 1.668 54.500 53.050 -0.363 0.000 0.859 86 N CB -0.594 37.734 38.487 -0.264 0.000 1.002 86 N HN 0.376 nan 8.380 nan 0.000 0.428 87 A N -0.648 122.070 122.820 -0.171 0.000 2.218 87 A HA 0.148 4.467 4.320 -0.002 0.000 0.209 87 A C 1.056 178.561 177.584 -0.131 0.000 1.168 87 A CA -0.096 51.855 52.037 -0.142 0.000 0.804 87 A CB -0.150 18.808 19.000 -0.070 0.000 0.834 87 A HN 0.222 nan 8.150 nan 0.000 0.482 88 S N -0.317 115.310 115.700 -0.121 0.000 2.576 88 S HA 0.186 4.655 4.470 -0.002 0.000 0.276 88 S C 1.206 175.671 174.600 -0.225 0.000 1.339 88 S CA 0.186 58.289 58.200 -0.162 0.000 1.039 88 S CB 0.783 63.995 63.200 0.019 0.000 0.902 88 S HN 0.357 nan 8.310 nan 0.000 0.516 89 S N 3.192 118.655 115.700 -0.395 0.000 2.507 89 S HA 0.006 4.474 4.470 -0.002 0.000 0.235 89 S C 0.673 175.266 174.600 -0.012 0.000 0.988 89 S CA 0.860 58.920 58.200 -0.233 0.000 0.944 89 S CB -0.428 62.637 63.200 -0.225 0.000 0.762 89 S HN 0.769 nan 8.310 nan 0.000 0.526 90 F N -0.391 119.660 119.950 0.167 0.000 2.765 90 F HA 0.333 4.861 4.527 0.000 0.000 0.302 90 F C 0.659 176.542 175.800 0.138 0.000 1.111 90 F CA -1.962 56.170 58.000 0.219 0.000 1.359 90 F CB -1.188 38.050 39.000 0.396 0.000 1.097 90 F HN 0.121 nan 8.300 nan 0.000 0.577 91 Y N 5.667 125.890 120.300 -0.129 0.000 2.721 91 Y HA 0.116 4.665 4.550 -0.001 0.000 0.329 91 Y C -2.044 173.772 175.900 -0.140 0.000 1.211 91 Y CA -2.640 55.175 58.100 -0.476 0.000 1.512 91 Y CB 0.127 38.239 38.460 -0.579 0.000 1.249 91 Y HN -0.136 nan 8.280 nan 0.000 0.549 92 P HA 0.199 nan 4.420 nan 0.000 0.282 92 P C -1.338 175.899 177.300 -0.106 0.000 1.262 92 P CA -0.133 62.844 63.100 -0.204 0.000 0.773 92 P CB 1.380 32.940 31.700 -0.234 0.000 0.879 98 L N 0.654 121.891 121.223 0.022 0.000 2.240 98 L HA -0.001 4.338 4.340 -0.002 0.000 0.211 98 L C 2.186 179.074 176.870 0.030 0.000 1.106 98 L CA 0.800 55.653 54.840 0.023 0.000 0.793 98 L CB -0.158 41.919 42.059 0.031 0.000 0.927 98 L HN 0.348 nan 8.230 nan 0.000 0.446 99 S N 0.321 116.057 115.700 0.061 0.000 2.359 99 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 99 S C 1.912 176.570 174.600 0.096 0.000 1.035 99 S CA 1.192 59.460 58.200 0.114 0.000 1.018 99 S CB -0.334 62.959 63.200 0.154 0.000 0.876 99 S HN 0.311 nan 8.310 nan 0.000 0.448 100 L N 1.495 122.765 121.223 0.078 0.000 2.046 100 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 100 L C 2.526 179.424 176.870 0.045 0.000 1.077 100 L CA 2.068 56.962 54.840 0.089 0.000 0.747 100 L CB -1.398 40.700 42.059 0.066 0.000 0.896 100 L HN 0.352 nan 8.230 nan 0.000 0.432 101 A N -0.924 121.902 122.820 0.010 0.000 1.902 101 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 101 A C 2.195 179.741 177.584 -0.064 0.000 1.181 101 A CA 2.205 54.232 52.037 -0.016 0.000 0.623 101 A CB -0.908 18.082 19.000 -0.016 0.000 0.818 101 A HN 0.494 nan 8.150 nan 0.000 0.443 102 T N 0.335 114.819 114.554 -0.115 0.000 2.777 102 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 102 T C 1.790 176.280 174.700 -0.351 0.000 1.040 102 T CA 1.481 63.412 62.100 -0.281 0.000 1.141 102 T CB -0.411 68.212 68.868 -0.408 0.000 0.868 102 T HN 0.426 nan 8.240 nan 0.000 0.444 103 I N 1.107 121.568 120.570 -0.181 0.000 2.163 103 I HA -0.175 3.994 4.170 -0.002 0.000 0.243 103 I C 2.678 178.857 176.117 0.104 0.000 1.085 103 I CA 1.422 62.761 61.300 0.064 0.000 1.347 103 I CB -0.397 37.740 38.000 0.230 0.000 1.044 103 I HN 0.301 nan 8.210 nan 0.000 0.408 104 E N 0.292 120.514 120.200 0.036 0.000 2.153 104 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 104 E C 2.186 178.783 176.600 -0.005 0.000 0.988 104 E CA 1.322 57.738 56.400 0.026 0.000 0.811 104 E CB -0.167 29.542 29.700 0.016 0.000 0.746 104 E HN 0.526 nan 8.360 nan 0.000 0.466 105 M N 0.644 120.212 119.600 -0.054 0.000 2.200 105 M HA -0.129 4.350 4.480 -0.002 0.000 0.265 105 M C 2.484 178.716 176.300 -0.115 0.000 1.066 105 M CA 1.657 56.911 55.300 -0.078 0.000 1.127 105 M CB 0.040 32.584 32.600 -0.094 0.000 1.379 105 M HN 0.064 nan 8.290 nan 0.000 0.420 106 T N -1.124 113.312 114.554 -0.196 0.000 3.009 106 T HA -0.001 4.348 4.350 -0.002 0.000 0.258 106 T C -0.014 174.450 174.700 -0.392 0.000 1.063 106 T CA 0.185 62.087 62.100 -0.329 0.000 1.139 106 T CB -0.108 68.492 68.868 -0.446 0.000 0.890 106 T HN 0.326 nan 8.240 nan 0.000 0.471 107 Y N 1.814 122.107 120.300 -0.011 0.000 2.361 107 Y HA 0.501 5.051 4.550 -0.002 0.000 0.332 107 Y C 1.660 177.547 175.900 -0.022 0.000 1.101 107 Y CA -1.020 57.078 58.100 -0.004 0.000 1.137 107 Y CB 1.445 39.897 38.460 -0.014 0.000 1.207 107 Y HN 0.035 nan 8.280 nan 0.000 0.463 108 Q N 1.190 121.069 119.800 0.131 0.000 2.079 108 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 108 Q C 0.138 176.169 176.000 0.051 0.000 0.974 108 Q CA 1.312 57.151 55.803 0.059 0.000 0.840 108 Q CB 0.148 28.905 28.738 0.033 0.000 0.898 108 Q HN 0.551 nan 8.270 nan 0.000 0.430 109 N N -0.240 118.498 118.700 0.064 0.000 2.785 109 N HA 0.135 4.874 4.740 -0.002 0.000 0.224 109 N C -2.961 172.603 175.510 0.089 0.000 1.448 109 N CA -1.310 51.769 53.050 0.049 0.000 0.748 109 N CB 1.063 39.542 38.487 -0.013 0.000 1.385 109 N HN -0.108 nan 8.380 nan 0.000 0.538 110 P HA 0.309 nan 4.420 nan 0.000 0.281 110 P C -0.704 176.417 177.300 -0.298 0.000 1.249 110 P CA -0.538 62.438 63.100 -0.206 0.000 0.810 110 P CB 1.502 32.917 31.700 -0.476 0.000 1.008 111 M N 2.204 121.559 119.600 -0.409 0.000 2.326 111 M HA 0.445 4.924 4.480 -0.002 0.000 0.292 111 M C -1.705 174.344 176.300 -0.418 0.000 1.081 111 M CA -0.868 54.108 55.300 -0.540 0.000 0.919 111 M CB 1.373 33.463 32.600 -0.849 0.000 1.634 111 M HN -0.001 nan 8.290 nan 0.000 0.451 112 F N 4.180 124.055 119.950 -0.124 0.000 2.438 112 F HA 0.333 4.859 4.527 -0.002 0.000 0.356 112 F C -0.599 175.279 175.800 0.130 0.000 1.099 112 F CA 0.144 58.105 58.000 -0.064 0.000 1.185 112 F CB 0.596 39.535 39.000 -0.101 0.000 1.115 112 F HN 0.542 nan 8.300 nan 0.000 0.526 113 W N 6.775 128.152 121.300 0.128 0.000 2.336 113 W HA 0.275 4.933 4.660 -0.002 0.000 0.315 113 W C -1.403 175.112 176.519 -0.007 0.000 1.016 113 W CA -1.107 56.258 57.345 0.033 0.000 1.318 113 W CB 0.127 29.563 29.460 -0.041 0.000 1.247 113 W HN 0.488 nan 8.180 nan 0.000 0.414 114 H N 4.775 123.990 119.070 0.242 0.000 2.495 114 H HA 0.622 5.177 4.556 -0.002 0.000 0.348 114 H C -1.402 173.902 175.328 -0.040 0.000 1.113 114 H CA -0.487 55.591 56.048 0.051 0.000 1.195 114 H CB 2.256 32.061 29.762 0.071 0.000 1.521 114 H HN 0.106 nan 8.280 nan 0.000 0.509 115 V N 4.879 124.295 119.914 -0.830 0.000 2.409 115 V HA 0.521 4.640 4.120 -0.002 0.000 0.291 115 V C 0.665 176.361 176.094 -0.663 0.000 1.020 115 V CA 0.363 62.335 62.300 -0.546 0.000 0.848 115 V CB 0.757 32.370 31.823 -0.350 0.000 0.990 115 V HN 1.167 nan 8.190 nan 0.000 0.430 116 G N 5.118 113.609 108.800 -0.516 0.000 2.416 116 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.203 116 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.203 116 G C -0.462 174.343 174.900 -0.158 0.000 1.227 116 G CA -0.757 44.015 45.100 -0.547 0.000 1.041 116 G HN 0.656 nan 8.290 nan 0.000 0.546 117 K N -0.186 120.320 120.400 0.177 0.000 2.414 117 K HA 0.368 4.687 4.320 -0.002 0.000 0.272 117 K C 0.090 176.865 176.600 0.291 0.000 0.993 117 K CA 0.271 56.731 56.287 0.288 0.000 0.964 117 K CB 0.651 33.324 32.500 0.288 0.000 0.925 117 K HN 0.368 nan 8.250 nan 0.000 0.487 118 I N 2.972 123.639 120.570 0.162 0.000 2.307 118 I HA 0.048 4.217 4.170 -0.002 0.000 0.287 118 I C 0.723 176.869 176.117 0.048 0.000 1.054 118 I CA 0.042 61.358 61.300 0.026 0.000 1.218 118 I CB 0.809 38.768 38.000 -0.068 0.000 1.398 118 I HN 0.644 nan 8.210 nan 0.000 0.475 119 E N 4.123 124.367 120.200 0.074 0.000 2.479 119 E HA 0.007 4.356 4.350 -0.002 0.000 0.193 119 E C 0.039 176.670 176.600 0.052 0.000 1.049 119 E CA 0.097 56.544 56.400 0.078 0.000 0.870 119 E CB 0.211 29.970 29.700 0.099 0.000 0.944 119 E HN 0.670 nan 8.360 nan 0.000 0.492 120 N N -0.649 118.066 118.700 0.025 0.000 2.610 120 N HA 0.045 4.784 4.740 -0.002 0.000 0.264 120 N C 0.289 175.779 175.510 -0.034 0.000 1.348 120 N CA -0.438 52.614 53.050 0.004 0.000 0.819 120 N CB 1.296 39.796 38.487 0.022 0.000 1.521 120 N HN -0.340 nan 8.380 nan 0.000 0.497 121 E N 0.773 120.956 120.200 -0.028 0.000 2.153 121 E HA -0.055 4.294 4.350 -0.002 0.000 0.194 121 E C 1.596 178.156 176.600 -0.067 0.000 0.988 121 E CA 1.613 57.989 56.400 -0.039 0.000 0.811 121 E CB -0.620 29.067 29.700 -0.023 0.000 0.746 121 E HN 0.841 nan 8.360 nan 0.000 0.466 122 G N 1.483 110.237 108.800 -0.076 0.000 2.446 122 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 122 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 122 G C 1.633 176.428 174.900 -0.176 0.000 1.168 122 G CA 0.835 45.870 45.100 -0.107 0.000 0.771 122 G HN 0.245 nan 8.290 nan 0.000 0.551 123 L N 0.708 121.794 121.223 -0.229 0.000 2.017 123 L HA 0.090 4.429 4.340 -0.002 0.000 0.208 123 L C 2.692 179.412 176.870 -0.251 0.000 1.073 123 L CA 2.437 57.092 54.840 -0.307 0.000 0.745 123 L CB -0.623 41.244 42.059 -0.320 0.000 0.894 123 L HN 0.234 nan 8.230 nan 0.000 0.432 124 K N -1.158 119.138 120.400 -0.173 0.000 2.044 124 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 124 K C 1.911 178.440 176.600 -0.118 0.000 1.049 124 K CA 2.306 58.515 56.287 -0.130 0.000 0.927 124 K CB -0.513 31.942 32.500 -0.075 0.000 0.713 124 K HN 0.410 nan 8.250 nan 0.000 0.443 125 T N 0.987 115.479 114.554 -0.104 0.000 2.720 125 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 125 T C 1.789 176.426 174.700 -0.105 0.000 1.037 125 T CA 1.566 63.617 62.100 -0.082 0.000 1.144 125 T CB -0.203 68.628 68.868 -0.061 0.000 0.864 125 T HN 0.181 nan 8.240 nan 0.000 0.444 126 I N 0.542 121.007 120.570 -0.174 0.000 2.226 126 I HA -0.113 4.056 4.170 -0.002 0.000 0.245 126 I C 2.082 178.020 176.117 -0.297 0.000 1.100 126 I CA 1.260 62.407 61.300 -0.255 0.000 1.374 126 I CB -0.196 37.562 38.000 -0.403 0.000 1.057 126 I HN 0.229 nan 8.210 nan 0.000 0.413 127 L N -0.091 120.953 121.223 -0.299 0.000 2.291 127 L HA -0.133 4.206 4.340 -0.002 0.000 0.214 127 L C 2.158 178.991 176.870 -0.061 0.000 1.120 127 L CA 0.696 55.418 54.840 -0.197 0.000 0.799 127 L CB -0.257 41.687 42.059 -0.192 0.000 0.925 127 L HN 0.284 nan 8.230 nan 0.000 0.446 128 L N -0.536 120.652 121.223 -0.059 0.000 2.554 128 L HA 0.013 4.352 4.340 -0.002 0.000 0.226 128 L C 1.701 178.573 176.870 0.002 0.000 1.137 128 L CA -0.225 54.604 54.840 -0.018 0.000 0.863 128 L CB -0.185 41.860 42.059 -0.023 0.000 0.985 128 L HN 0.306 nan 8.230 nan 0.000 0.451 129 S N 0.172 115.876 115.700 0.008 0.000 2.617 129 S HA 0.015 4.484 4.470 -0.002 0.000 0.255 129 S C 1.313 175.945 174.600 0.053 0.000 1.318 129 S CA -0.559 57.663 58.200 0.037 0.000 0.978 129 S CB 0.651 63.888 63.200 0.062 0.000 0.961 129 S HN 0.206 nan 8.310 nan 0.000 0.582 130 K N 0.296 120.726 120.400 0.049 0.000 2.459 130 K HA 0.072 4.391 4.320 -0.002 0.000 0.193 130 K C 0.981 177.605 176.600 0.041 0.000 1.030 130 K CA 0.097 56.407 56.287 0.038 0.000 1.026 130 K CB -1.352 31.164 32.500 0.025 0.000 0.809 130 K HN 0.790 nan 8.250 nan 0.000 0.504 131 I N 1.301 121.912 120.570 0.068 0.000 2.634 131 I HA 0.163 4.332 4.170 -0.002 0.000 0.284 131 I C -2.476 173.653 176.117 0.020 0.000 1.124 131 I CA -1.844 59.473 61.300 0.028 0.000 1.417 131 I CB 0.157 38.158 38.000 0.001 0.000 1.396 131 I HN -0.171 nan 8.210 nan 0.000 0.571 132 P HA 0.174 nan 4.420 nan 0.000 0.268 132 P C -1.199 176.069 177.300 -0.055 0.000 1.208 132 P CA -0.130 62.917 63.100 -0.088 0.000 0.777 132 P CB 0.563 32.139 31.700 -0.206 0.000 0.875 133 S N 0.657 116.362 115.700 0.010 0.000 2.579 133 S HA 0.634 5.103 4.470 -0.002 0.000 0.272 133 S C -1.520 173.184 174.600 0.174 0.000 1.141 133 S CA -0.833 57.437 58.200 0.117 0.000 0.843 133 S CB 1.177 64.496 63.200 0.198 0.000 1.122 133 S HN 0.383 nan 8.310 nan 0.000 0.468 134 F N 2.290 122.243 119.950 0.005 0.000 2.532 134 F HA 0.540 5.066 4.527 -0.002 0.000 0.365 134 F C -1.433 174.460 175.800 0.155 0.000 1.112 134 F CA -1.084 56.889 58.000 -0.044 0.000 1.082 134 F CB 0.454 39.212 39.000 -0.403 0.000 1.319 134 F HN 0.491 nan 8.300 nan 0.000 0.457 135 L N 5.144 126.533 121.223 0.277 0.000 2.287 135 L HA 0.309 4.648 4.340 -0.002 0.000 0.287 135 L C -1.310 175.767 176.870 0.345 0.000 1.022 135 L CA -0.724 54.275 54.840 0.266 0.000 0.814 135 L CB 0.996 43.176 42.059 0.202 0.000 1.217 135 L HN 0.521 nan 8.230 nan 0.000 0.420 136 W N 6.012 127.258 121.300 -0.090 0.000 2.322 136 W HA 0.625 5.284 4.660 -0.002 0.000 0.321 136 W C -0.584 175.800 176.519 -0.225 0.000 0.991 136 W CA -0.761 56.495 57.345 -0.148 0.000 1.448 136 W CB 0.453 29.835 29.460 -0.130 0.000 1.239 136 W HN 0.252 nan 8.180 nan 0.000 0.399 137 L N 1.758 122.972 121.223 -0.015 0.000 2.309 137 L HA 0.513 4.852 4.340 -0.002 0.000 0.261 137 L C 0.562 177.325 176.870 -0.178 0.000 1.021 137 L CA -1.075 53.672 54.840 -0.155 0.000 0.823 137 L CB 1.410 43.478 42.059 0.016 0.000 1.366 137 L HN 0.008 nan 8.230 nan 0.000 0.423 138 F N -0.178 119.812 119.950 0.067 0.000 2.743 138 F HA 0.096 4.622 4.527 -0.001 0.000 0.297 138 F C 0.785 176.605 175.800 0.032 0.000 1.131 138 F CA -0.277 57.738 58.000 0.025 0.000 1.426 138 F CB 0.024 39.018 39.000 -0.010 0.000 1.116 138 F HN 0.483 nan 8.300 nan 0.000 0.583 139 E N -1.052 119.257 120.200 0.182 0.000 2.375 139 E HA 0.271 4.620 4.350 -0.002 0.000 0.280 139 E C -1.198 175.456 176.600 0.091 0.000 0.972 139 E CA -0.983 55.491 56.400 0.125 0.000 0.782 139 E CB 1.401 31.171 29.700 0.117 0.000 1.229 139 E HN 0.050 nan 8.360 nan 0.000 0.439 140 E N 1.416 121.661 120.200 0.076 0.000 2.414 140 E HA 0.029 4.378 4.350 -0.002 0.000 0.263 140 E C -0.009 176.625 176.600 0.057 0.000 1.000 140 E CA -0.105 56.334 56.400 0.065 0.000 0.914 140 E CB 0.829 30.564 29.700 0.057 0.000 0.948 140 E HN 0.593 nan 8.360 nan 0.000 0.444 141 L N 4.803 126.058 121.223 0.053 0.000 2.269 141 L HA 0.330 4.669 4.340 -0.002 0.000 0.200 141 L C -0.168 176.722 176.870 0.034 0.000 1.069 141 L CA 1.189 56.053 54.840 0.040 0.000 0.804 141 L CB 0.194 42.273 42.059 0.034 0.000 0.987 141 L HN 0.555 nan 8.230 nan 0.000 0.468 142 K N 0.287 120.710 120.400 0.038 0.000 2.768 142 K HA 0.164 4.483 4.320 -0.002 0.000 0.288 142 K C -1.573 175.051 176.600 0.040 0.000 1.128 142 K CA -0.438 55.869 56.287 0.033 0.000 0.987 142 K CB 0.520 33.035 32.500 0.025 0.000 1.377 142 K HN 0.149 nan 8.250 nan 0.000 0.409 143 E N 1.117 121.339 120.200 0.037 0.000 8.389 143 E HA -0.145 4.204 4.350 -0.002 0.000 0.467 143 E C -1.310 175.320 176.600 0.050 0.000 0.984 143 E CA 0.828 57.252 56.400 0.040 0.000 1.717 143 E CB -0.393 29.332 29.700 0.041 0.000 0.997 143 E HN 0.772 nan 8.360 nan 0.000 0.263 144 D N 0.635 121.063 120.400 0.047 0.000 2.586 144 D HA 0.106 4.745 4.640 -0.002 0.000 0.234 144 D C 0.627 176.974 176.300 0.079 0.000 1.132 144 D CA 0.644 54.676 54.000 0.054 0.000 0.860 144 D CB -0.098 40.728 40.800 0.043 0.000 1.159 144 D HN 0.593 nan 8.370 nan 0.000 0.490 145 C N 1.688 121.036 119.300 0.081 0.000 2.771 145 C HA 0.717 5.176 4.460 -0.002 0.000 0.333 145 C C -0.430 174.604 174.990 0.074 0.000 1.267 145 C CA -1.199 57.878 59.018 0.099 0.000 1.721 145 C CB 0.912 28.710 27.740 0.096 0.000 2.222 145 C HN 0.486 nan 8.230 nan 0.000 0.485 146 L N 2.007 123.252 121.223 0.038 0.000 2.281 146 L HA 0.566 4.905 4.340 -0.002 0.000 0.285 146 L C -0.422 176.425 176.870 -0.037 0.000 1.074 146 L CA -0.689 54.112 54.840 -0.065 0.000 0.817 146 L CB -0.045 41.782 42.059 -0.387 0.000 1.168 146 L HN 0.758 nan 8.230 nan 0.000 0.434 147 L N 6.457 127.691 121.223 0.018 0.000 2.289 147 L HA 0.479 4.818 4.340 -0.002 0.000 0.285 147 L C -0.473 176.437 176.870 0.066 0.000 1.049 147 L CA -0.373 54.500 54.840 0.055 0.000 0.804 147 L CB 1.261 43.371 42.059 0.084 0.000 1.195 147 L HN 0.567 nan 8.230 nan 0.000 0.428 148 L N 3.587 124.869 121.223 0.099 0.000 2.319 148 L HA 0.552 4.891 4.340 -0.002 0.000 0.267 148 L C -0.141 176.891 176.870 0.272 0.000 1.011 148 L CA -0.966 53.966 54.840 0.152 0.000 0.818 148 L CB 1.762 43.922 42.059 0.168 0.000 1.316 148 L HN 0.391 nan 8.230 nan 0.000 0.432 149 K N 1.856 122.336 120.400 0.133 0.000 2.253 149 K HA 0.096 4.415 4.320 -0.002 0.000 0.277 149 K C 0.636 177.147 176.600 -0.149 0.000 1.053 149 K CA 0.061 56.366 56.287 0.030 0.000 0.892 149 K CB 1.467 33.957 32.500 -0.016 0.000 1.102 149 K HN 0.694 nan 8.250 nan 0.000 0.469 150 E N 2.820 122.705 120.200 -0.526 0.000 2.118 150 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 150 E C 0.177 176.262 176.600 -0.858 0.000 0.992 150 E CA 1.404 57.014 56.400 -1.318 0.000 0.804 150 E CB 0.203 28.906 29.700 -1.662 0.000 0.741 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 H N -0.182 118.742 119.070 -0.244 0.000 2.505 151 H HA 0.100 4.655 4.556 -0.002 0.000 0.286 151 H C -0.404 174.880 175.328 -0.075 0.000 1.072 151 H CA -0.106 55.858 56.048 -0.140 0.000 1.141 151 H CB -0.086 29.611 29.762 -0.107 0.000 1.550 151 H HN 0.119 nan 8.280 nan 0.000 0.547 152 D N 1.642 122.029 120.400 -0.021 0.000 2.382 152 D HA -0.065 4.574 4.640 -0.002 0.000 0.259 152 D C 1.360 177.680 176.300 0.033 0.000 1.224 152 D CA 0.138 54.139 54.000 0.001 0.000 0.894 152 D CB 1.032 41.791 40.800 -0.068 0.000 1.127 152 D HN 0.209 nan 8.370 nan 0.000 0.487 153 S N 3.409 119.166 115.700 0.095 0.000 2.469 153 S HA -0.122 4.347 4.470 -0.002 0.000 0.238 153 S C 1.724 176.421 174.600 0.161 0.000 0.998 153 S CA 0.444 58.718 58.200 0.124 0.000 0.957 153 S CB -0.216 63.071 63.200 0.145 0.000 0.764 153 S HN 0.611 nan 8.310 nan 0.000 0.514 154 L N 0.561 121.866 121.223 0.135 0.000 2.628 154 L HA 0.337 4.676 4.340 -0.002 0.000 0.229 154 L C 1.881 178.790 176.870 0.065 0.000 1.137 154 L CA -0.141 54.807 54.840 0.180 0.000 0.909 154 L CB -0.221 41.828 42.059 -0.017 0.000 1.137 154 L HN 0.238 nan 8.230 nan 0.000 0.470 155 L N 0.551 121.765 121.223 -0.014 0.000 2.021 155 L HA -0.267 4.072 4.340 -0.002 0.000 0.215 155 L C 1.967 178.820 176.870 -0.027 0.000 1.074 155 L CA 2.065 56.873 54.840 -0.054 0.000 0.760 155 L CB -0.426 41.630 42.059 -0.004 0.000 0.889 155 L HN 0.245 nan 8.230 nan 0.000 0.433 156 D N -1.435 118.948 120.400 -0.028 0.000 2.117 156 D HA -0.224 4.415 4.640 -0.002 0.000 0.197 156 D C 2.125 178.387 176.300 -0.063 0.000 0.987 156 D CA 1.813 55.794 54.000 -0.032 0.000 0.829 156 D CB -0.394 40.253 40.800 -0.255 0.000 0.961 156 D HN 0.469 nan 8.370 nan 0.000 0.460 157 Y N 1.380 121.669 120.300 -0.017 0.000 2.181 157 Y HA -0.105 4.443 4.550 -0.002 0.000 0.288 157 Y C 2.379 178.297 175.900 0.029 0.000 1.146 157 Y CA 0.957 59.059 58.100 0.004 0.000 1.164 157 Y CB -0.268 38.179 38.460 -0.020 0.000 0.982 157 Y HN -0.070 nan 8.280 nan 0.000 0.515 158 K N 0.094 120.553 120.400 0.098 0.000 2.097 158 K HA -0.150 4.168 4.320 -0.002 0.000 0.206 158 K C 1.979 178.654 176.600 0.125 0.000 1.049 158 K CA 1.329 57.639 56.287 0.039 0.000 0.933 158 K CB -0.427 31.792 32.500 -0.469 0.000 0.717 158 K HN 0.318 nan 8.250 nan 0.000 0.442 159 L N 0.934 122.149 121.223 -0.015 0.000 2.017 159 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 159 L C 2.358 179.333 176.870 0.175 0.000 1.073 159 L CA 1.185 55.924 54.840 -0.168 0.000 0.745 159 L CB -0.501 41.026 42.059 -0.886 0.000 0.894 159 L HN 0.187 nan 8.230 nan 0.000 0.432 160 L N -0.703 120.641 121.223 0.201 0.000 2.046 160 L HA -0.264 4.075 4.340 -0.002 0.000 0.208 160 L C 2.703 179.878 176.870 0.508 0.000 1.077 160 L CA 1.400 56.462 54.840 0.372 0.000 0.747 160 L CB -0.573 41.609 42.059 0.205 0.000 0.896 160 L HN 0.409 nan 8.230 nan 0.000 0.432 161 Q N 0.433 120.471 119.800 0.398 0.000 2.084 161 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 161 Q C 2.393 178.609 176.000 0.361 0.000 0.978 161 Q CA 1.407 57.429 55.803 0.364 0.000 0.844 161 Q CB 0.001 28.959 28.738 0.366 0.000 0.898 161 Q HN 0.504 nan 8.270 nan 0.000 0.426 162 L N -0.241 121.211 121.223 0.383 0.000 2.093 162 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 162 L C 2.327 179.582 176.870 0.641 0.000 1.085 162 L CA 0.946 55.966 54.840 0.300 0.000 0.755 162 L CB -0.462 41.560 42.059 -0.061 0.000 0.904 162 L HN 0.285 nan 8.230 nan 0.000 0.435 163 F N 1.112 121.561 119.950 0.832 0.000 2.095 163 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 163 F C 2.443 178.652 175.800 0.681 0.000 1.104 163 F CA 1.700 60.251 58.000 0.918 0.000 1.232 163 F CB -0.111 39.444 39.000 0.925 0.000 0.987 163 F HN -0.142 nan 8.300 nan 0.000 0.475 164 K N -0.194 120.547 120.400 0.569 0.000 2.147 164 K HA -0.169 4.150 4.320 -0.002 0.000 0.205 164 K C 1.923 178.628 176.600 0.175 0.000 1.049 164 K CA 1.405 57.900 56.287 0.345 0.000 0.936 164 K CB -0.499 32.230 32.500 0.381 0.000 0.722 164 K HN 0.278 nan 8.250 nan 0.000 0.446 165 L N 0.655 122.004 121.223 0.210 0.000 2.017 165 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 165 L C 2.014 178.966 176.870 0.138 0.000 1.073 165 L CA 1.572 56.499 54.840 0.145 0.000 0.745 165 L CB -0.651 41.486 42.059 0.131 0.000 0.894 165 L HN 0.100 nan 8.230 nan 0.000 0.432 166 F N 1.242 121.243 119.950 0.085 0.000 2.095 166 F HA -0.263 4.262 4.527 -0.002 0.000 0.298 166 F C 2.478 178.240 175.800 -0.063 0.000 1.104 166 F CA 2.213 60.245 58.000 0.054 0.000 1.232 166 F CB -0.500 38.618 39.000 0.197 0.000 0.987 166 F HN 0.492 nan 8.300 nan 0.000 0.475 167 E N -0.461 119.547 120.200 -0.320 0.000 2.106 167 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 167 E C 1.894 178.428 176.600 -0.111 0.000 0.984 167 E CA 1.424 57.647 56.400 -0.296 0.000 0.806 167 E CB -0.863 28.702 29.700 -0.225 0.000 0.750 167 E HN 0.493 nan 8.360 nan 0.000 0.458 168 N N 1.066 119.722 118.700 -0.073 0.000 2.120 168 N HA -0.126 4.612 4.740 -0.002 0.000 0.188 168 N C 1.969 177.443 175.510 -0.060 0.000 1.024 168 N CA 1.397 54.434 53.050 -0.022 0.000 0.852 168 N CB -0.154 38.339 38.487 0.010 0.000 1.003 168 N HN 0.334 nan 8.380 nan 0.000 0.424 169 A N 1.579 124.324 122.820 -0.124 0.000 1.877 169 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 169 A C 2.241 179.674 177.584 -0.252 0.000 1.186 169 A CA 0.991 52.936 52.037 -0.154 0.000 0.620 169 A CB -0.801 18.119 19.000 -0.133 0.000 0.822 169 A HN 0.251 nan 8.150 nan 0.000 0.443 170 L N -1.499 119.460 121.223 -0.440 0.000 2.012 170 L HA -0.094 4.245 4.340 -0.002 0.000 0.210 170 L C 2.099 178.682 176.870 -0.479 0.000 1.073 170 L CA 2.099 56.619 54.840 -0.533 0.000 0.748 170 L CB -0.779 40.819 42.059 -0.769 0.000 0.891 170 L HN 0.328 nan 8.230 nan 0.000 0.431 171 F N -0.860 118.862 119.950 -0.379 0.000 2.456 171 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 171 F C 2.510 178.099 175.800 -0.351 0.000 1.104 171 F CA 1.044 58.758 58.000 -0.477 0.000 1.435 171 F CB -0.543 38.170 39.000 -0.477 0.000 1.078 171 F HN 0.028 nan 8.300 nan 0.000 0.546 172 S N -0.075 115.586 115.700 -0.066 0.000 2.402 172 S HA -0.145 4.324 4.470 -0.002 0.000 0.229 172 S C 2.411 176.976 174.600 -0.059 0.000 1.021 172 S CA 1.379 59.562 58.200 -0.027 0.000 0.974 172 S CB -0.479 62.708 63.200 -0.021 0.000 0.800 172 S HN 0.339 nan 8.310 nan 0.000 0.484 173 V N -0.114 119.719 119.914 -0.134 0.000 2.346 173 V HA 0.090 4.209 4.120 -0.002 0.000 0.244 173 V C 0.908 176.927 176.094 -0.126 0.000 1.037 173 V CA 0.405 62.630 62.300 -0.124 0.000 1.029 173 V CB -0.979 30.754 31.823 -0.149 0.000 0.663 173 V HN 0.163 nan 8.190 nan 0.000 0.454 174 L N -0.320 120.756 121.223 -0.245 0.000 2.483 174 L HA 0.199 4.538 4.340 -0.002 0.000 0.277 174 L C 0.892 177.776 176.870 0.022 0.000 1.248 174 L CA 0.700 55.410 54.840 -0.217 0.000 0.825 174 L CB -1.135 40.564 42.059 -0.599 0.000 1.096 174 L HN 0.517 nan 8.230 nan 0.000 0.512 175 Y N -0.682 119.609 120.300 -0.015 0.000 4.916 175 Y HA -0.326 4.223 4.550 -0.002 0.000 0.247 175 Y C 1.057 176.959 175.900 0.004 0.000 0.962 175 Y CA 0.289 58.400 58.100 0.018 0.000 1.933 175 Y CB -2.743 35.757 38.460 0.067 0.000 1.451 175 Y HN 0.862 nan 8.280 nan 0.000 0.539 176 N N -0.484 118.293 118.700 0.128 0.000 2.669 176 N HA -0.255 4.484 4.740 -0.002 0.000 0.266 176 N C 0.594 176.136 175.510 0.054 0.000 1.024 176 N CA 1.030 54.115 53.050 0.059 0.000 0.766 176 N CB -0.399 38.113 38.487 0.041 0.000 0.898 176 N HN 0.482 nan 8.380 nan 0.000 0.548 177 K N -0.547 119.885 120.400 0.053 0.000 2.335 177 K HA 0.311 4.630 4.320 -0.002 0.000 0.195 177 K C 0.001 176.609 176.600 0.015 0.000 1.058 177 K CA 0.470 56.782 56.287 0.040 0.000 0.988 177 K CB 1.066 33.599 32.500 0.055 0.000 0.880 177 K HN 0.162 nan 8.250 nan 0.000 0.513 178 V N 1.224 121.138 119.914 0.000 0.000 2.808 178 V HA 0.318 4.437 4.120 -0.002 0.000 0.308 178 V C -0.940 175.138 176.094 -0.027 0.000 1.099 178 V CA -1.024 61.266 62.300 -0.016 0.000 0.920 178 V CB 2.148 33.956 31.823 -0.026 0.000 1.014 178 V HN 0.251 nan 8.190 nan 0.000 0.425 179 T N 2.633 117.170 114.554 -0.028 0.000 2.855 179 T HA 0.781 5.130 4.350 -0.002 0.000 0.281 179 T C -0.171 174.505 174.700 -0.040 0.000 1.007 179 T CA -0.590 61.490 62.100 -0.034 0.000 1.009 179 T CB 1.418 70.270 68.868 -0.026 0.000 0.983 179 T HN 0.349 nan 8.240 nan 0.000 0.455 180 L N 0.000 121.194 121.223 -0.048 0.000 2.949 180 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 180 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 180 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502