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 3buo_1_D DATA FIRST_RESID 48 DATA SEQUENCE PGTVDKKMVE KCWKLMDKVV RLCQNPKLAL KNSPPYILDL LPDTYQHLRT DATA SEQUENCE ILSRYEGKME TLGENEYFRV FMENLMKKTK QTISLFKEGK ERMYEENSQP DATA SEQUENCE RRNLTKLSLI FSHMLAELKG IFPSGLFQGD TFRITKADAA EFWRKAFGEK DATA SEQUENCE TIVPWKSFRQ ALHEVHPISS GLEAMALKST IDLTCNDYIS VFEFDIFTRL DATA SEQUENCE FQPWSSLLRN WNSLAVTHPG YMAFLTYDEV KARLQKFIHK PGSYIFRLSC DATA SEQUENCE TRLGQWAIGY VTADGNILQT IPHNKPLFQA LIDGFREGFY LFPDGRNQNP DATA SEQUENCE DLTG 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.310 177.300 0.017 0.000 1.155 48 P CA 0.000 63.121 63.100 0.036 0.000 0.800 48 P CB 0.000 31.715 31.700 0.024 0.000 0.726 49 G N -0.253 108.552 108.800 0.007 0.000 2.489 49 G HA2 0.515 4.478 3.960 0.006 0.000 0.271 49 G HA3 0.515 4.478 3.960 0.006 0.000 0.271 49 G C -0.590 174.311 174.900 0.002 0.000 1.427 49 G CA -0.325 44.778 45.100 0.004 0.000 1.057 49 G HN 0.534 nan 8.290 nan 0.000 0.532 50 T N -0.250 114.306 114.554 0.003 0.000 2.889 50 T HA 0.355 4.709 4.350 0.006 0.000 0.291 50 T C 0.041 174.748 174.700 0.011 0.000 0.995 50 T CA -0.331 61.775 62.100 0.009 0.000 1.092 50 T CB 1.800 70.673 68.868 0.008 0.000 0.954 50 T HN 0.201 nan 8.240 nan 0.000 0.506 51 V N 5.624 125.560 119.914 0.037 0.000 2.299 51 V HA 0.144 4.267 4.120 0.006 0.000 0.255 51 V C 0.617 176.743 176.094 0.054 0.000 1.100 51 V CA -0.689 61.644 62.300 0.055 0.000 0.938 51 V CB -0.525 31.385 31.823 0.145 0.000 1.139 51 V HN 0.908 nan 8.190 nan 0.000 0.490 52 D N 4.001 124.407 120.400 0.009 0.000 2.312 52 D HA 0.134 4.777 4.640 0.006 0.000 0.248 52 D C 1.004 177.283 176.300 -0.035 0.000 1.086 52 D CA -0.779 53.215 54.000 -0.009 0.000 0.948 52 D CB 1.607 42.396 40.800 -0.018 0.000 1.162 52 D HN -0.010 nan 8.370 nan 0.000 0.446 53 K N 0.505 120.878 120.400 -0.045 0.000 2.144 53 K HA -0.207 4.117 4.320 0.006 0.000 0.209 53 K C 1.629 178.145 176.600 -0.140 0.000 1.047 53 K CA 1.289 57.525 56.287 -0.085 0.000 0.927 53 K CB -0.096 32.367 32.500 -0.062 0.000 0.716 53 K HN 0.383 nan 8.250 nan 0.000 0.454 54 K N 0.262 120.601 120.400 -0.103 0.000 2.026 54 K HA -0.172 4.151 4.320 0.006 0.000 0.208 54 K C 2.107 178.619 176.600 -0.147 0.000 1.048 54 K CA 1.346 57.566 56.287 -0.112 0.000 0.929 54 K CB -0.476 31.982 32.500 -0.069 0.000 0.713 54 K HN 0.170 nan 8.250 nan 0.000 0.439 55 M N 1.517 121.047 119.600 -0.116 0.000 2.204 55 M HA -0.227 4.257 4.480 0.006 0.000 0.255 55 M C 1.942 178.128 176.300 -0.189 0.000 1.073 55 M CA 1.773 57.004 55.300 -0.115 0.000 1.084 55 M CB -0.735 31.820 32.600 -0.075 0.000 1.289 55 M HN -0.059 nan 8.290 nan 0.000 0.419 56 V N 0.588 120.336 119.914 -0.278 0.000 2.332 56 V HA -0.282 3.841 4.120 0.006 0.000 0.248 56 V C 2.410 177.994 176.094 -0.850 0.000 1.055 56 V CA 2.217 64.201 62.300 -0.527 0.000 1.038 56 V CB -1.457 29.980 31.823 -0.643 0.000 0.651 56 V HN 0.507 nan 8.190 nan 0.000 0.450 57 E N 0.374 120.169 120.200 -0.674 0.000 2.068 57 E HA -0.278 4.075 4.350 0.006 0.000 0.207 57 E C 2.263 178.764 176.600 -0.164 0.000 1.032 57 E CA 1.502 57.642 56.400 -0.432 0.000 0.839 57 E CB -0.440 29.125 29.700 -0.225 0.000 0.758 57 E HN 0.452 nan 8.360 nan 0.000 0.457 58 K N 0.614 120.940 120.400 -0.122 0.000 2.001 58 K HA -0.133 4.190 4.320 0.006 0.000 0.214 58 K C 2.359 178.975 176.600 0.027 0.000 1.050 58 K CA 1.020 57.287 56.287 -0.033 0.000 0.934 58 K CB -0.944 31.531 32.500 -0.041 0.000 0.718 58 K HN 0.215 nan 8.250 nan 0.000 0.443 59 C N -0.226 119.078 119.300 0.008 0.000 2.396 59 C HA -0.168 4.295 4.460 0.006 0.000 0.277 59 C C 2.533 177.715 174.990 0.320 0.000 1.231 59 C CA 0.481 59.575 59.018 0.125 0.000 1.775 59 C CB -1.129 26.684 27.740 0.120 0.000 2.036 59 C HN 0.529 nan 8.230 nan 0.000 0.484 60 W N 1.143 122.494 121.300 0.085 0.000 2.378 60 W HA -0.029 4.634 4.660 0.005 0.000 0.313 60 W C 2.404 178.938 176.519 0.025 0.000 1.197 60 W CA 0.741 58.146 57.345 0.099 0.000 1.304 60 W CB -1.374 28.181 29.460 0.159 0.000 1.148 60 W HN 0.356 nan 8.180 nan 0.000 0.494 61 K N 0.083 120.638 120.400 0.259 0.000 2.074 61 K HA -0.190 4.133 4.320 0.006 0.000 0.209 61 K C 1.974 178.619 176.600 0.075 0.000 1.048 61 K CA 1.580 57.941 56.287 0.124 0.000 0.926 61 K CB -0.776 31.773 32.500 0.081 0.000 0.713 61 K HN 0.141 nan 8.250 nan 0.000 0.444 62 L N 0.218 121.495 121.223 0.089 0.000 2.093 62 L HA -0.138 4.205 4.340 0.006 0.000 0.208 62 L C 2.466 179.360 176.870 0.039 0.000 1.085 62 L CA 1.258 56.132 54.840 0.056 0.000 0.755 62 L CB -0.398 41.702 42.059 0.069 0.000 0.904 62 L HN 0.315 nan 8.230 nan 0.000 0.435 63 M N -0.776 118.869 119.600 0.075 0.000 2.254 63 M HA -0.189 4.295 4.480 0.006 0.000 0.265 63 M C 1.870 178.134 176.300 -0.060 0.000 1.066 63 M CA 1.280 56.590 55.300 0.017 0.000 1.123 63 M CB -0.372 32.273 32.600 0.074 0.000 1.388 63 M HN 0.171 nan 8.290 nan 0.000 0.425 64 D N 0.817 121.190 120.400 -0.044 0.000 2.123 64 D HA -0.178 4.465 4.640 0.006 0.000 0.196 64 D C 1.885 178.125 176.300 -0.100 0.000 0.992 64 D CA 1.327 55.274 54.000 -0.089 0.000 0.833 64 D CB 0.045 40.810 40.800 -0.059 0.000 0.954 64 D HN 0.271 nan 8.370 nan 0.000 0.455 65 K N 0.155 120.506 120.400 -0.082 0.000 1.991 65 K HA -0.073 4.250 4.320 0.006 0.000 0.207 65 K C 2.222 178.719 176.600 -0.172 0.000 1.045 65 K CA 0.712 56.930 56.287 -0.115 0.000 0.937 65 K CB -0.190 32.255 32.500 -0.091 0.000 0.720 65 K HN -0.093 nan 8.250 nan 0.000 0.438 66 V N 1.313 121.135 119.914 -0.153 0.000 2.428 66 V HA -0.303 3.820 4.120 0.006 0.000 0.255 66 V C 2.285 178.243 176.094 -0.226 0.000 1.080 66 V CA 1.743 63.927 62.300 -0.193 0.000 1.083 66 V CB -0.336 31.398 31.823 -0.149 0.000 0.665 66 V HN 0.189 nan 8.190 nan 0.000 0.461 67 V N 0.998 120.792 119.914 -0.200 0.000 2.229 67 V HA -0.301 3.822 4.120 0.006 0.000 0.243 67 V C 2.579 178.567 176.094 -0.177 0.000 1.042 67 V CA 2.540 64.723 62.300 -0.194 0.000 1.000 67 V CB -0.976 30.740 31.823 -0.179 0.000 0.637 67 V HN 0.725 nan 8.190 nan 0.000 0.446 68 R N 0.692 121.093 120.500 -0.164 0.000 2.133 68 R HA -0.252 4.091 4.340 0.006 0.000 0.245 68 R C 2.069 178.265 176.300 -0.173 0.000 1.137 68 R CA 2.191 58.205 56.100 -0.144 0.000 0.947 68 R CB -1.367 28.855 30.300 -0.129 0.000 0.865 68 R HN 0.317 nan 8.270 nan 0.000 0.437 69 L N 1.114 122.156 121.223 -0.302 0.000 2.021 69 L HA -0.238 4.105 4.340 0.006 0.000 0.215 69 L C 2.550 179.280 176.870 -0.233 0.000 1.074 69 L CA 1.653 56.190 54.840 -0.504 0.000 0.760 69 L CB -0.761 40.547 42.059 -1.253 0.000 0.889 69 L HN 0.476 nan 8.230 nan 0.000 0.433 70 C N -1.363 117.856 119.300 -0.136 0.000 2.500 70 C HA -0.050 4.413 4.460 0.006 0.000 0.273 70 C C 2.402 177.407 174.990 0.024 0.000 1.428 70 C CA -0.017 59.029 59.018 0.046 0.000 1.766 70 C CB -1.082 26.655 27.740 -0.005 0.000 1.817 70 C HN 0.549 nan 8.230 nan 0.000 0.543 71 Q N 0.971 120.755 119.800 -0.027 0.000 2.444 71 Q HA 0.010 4.353 4.340 0.006 0.000 0.206 71 Q C 0.442 176.453 176.000 0.018 0.000 0.948 71 Q CA -0.033 55.763 55.803 -0.013 0.000 0.946 71 Q CB -0.139 28.571 28.738 -0.046 0.000 1.027 71 Q HN 0.637 nan 8.270 nan 0.000 0.513 72 N N 1.559 120.288 118.700 0.049 0.000 2.475 72 N HA 0.012 4.755 4.740 0.006 0.000 0.267 72 N C -2.031 173.518 175.510 0.065 0.000 1.169 72 N CA -1.387 51.698 53.050 0.058 0.000 0.947 72 N CB 1.093 39.647 38.487 0.111 0.000 1.061 72 N HN -0.230 nan 8.380 nan 0.000 0.466 73 P HA -0.251 nan 4.420 nan 0.000 0.217 73 P C 0.736 178.051 177.300 0.024 0.000 1.162 73 P CA 1.938 65.048 63.100 0.017 0.000 0.901 73 P CB 0.145 31.837 31.700 -0.012 0.000 0.793 74 K N -0.784 119.598 120.400 -0.031 0.000 2.189 74 K HA -0.190 4.133 4.320 0.006 0.000 0.207 74 K C 1.991 178.680 176.600 0.149 0.000 1.046 74 K CA 1.272 57.543 56.287 -0.028 0.000 0.928 74 K CB -0.785 31.496 32.500 -0.365 0.000 0.720 74 K HN 0.224 nan 8.250 nan 0.000 0.458 75 L N 0.176 121.527 121.223 0.214 0.000 2.141 75 L HA -0.063 4.281 4.340 0.006 0.000 0.209 75 L C 1.051 178.002 176.870 0.135 0.000 1.094 75 L CA 0.525 55.492 54.840 0.213 0.000 0.763 75 L CB -0.489 41.705 42.059 0.225 0.000 0.908 75 L HN 0.221 nan 8.230 nan 0.000 0.437 76 A N 0.657 123.541 122.820 0.107 0.000 2.596 76 A HA -0.212 4.111 4.320 0.006 0.000 0.300 76 A C 0.359 178.001 177.584 0.096 0.000 1.495 76 A CA 0.323 52.411 52.037 0.084 0.000 0.769 76 A CB -2.350 16.689 19.000 0.065 0.000 1.047 76 A HN 0.327 nan 8.150 nan 0.000 0.436 77 L N 0.131 121.431 121.223 0.127 0.000 2.455 77 L HA 0.240 4.583 4.340 0.006 0.000 0.272 77 L C 0.762 177.728 176.870 0.160 0.000 1.174 77 L CA -0.033 54.905 54.840 0.163 0.000 0.869 77 L CB 0.423 42.609 42.059 0.212 0.000 1.130 77 L HN 0.498 nan 8.230 nan 0.000 0.474 78 K N 1.933 122.398 120.400 0.108 0.000 2.118 78 K HA 0.188 4.512 4.320 0.006 0.000 0.264 78 K C 0.489 176.971 176.600 -0.198 0.000 1.000 78 K CA -0.664 55.618 56.287 -0.010 0.000 0.929 78 K CB 0.372 32.866 32.500 -0.011 0.000 1.021 78 K HN 0.199 nan 8.250 nan 0.000 0.463 79 N N 0.613 119.031 118.700 -0.470 0.000 2.223 79 N HA -0.126 4.617 4.740 0.006 0.000 0.185 79 N C -0.488 174.636 175.510 -0.643 0.000 1.016 79 N CA 0.779 53.220 53.050 -1.015 0.000 0.863 79 N CB -0.206 37.921 38.487 -0.600 0.000 0.983 79 N HN 0.745 nan 8.380 nan 0.000 0.429 80 S N 0.283 115.816 115.700 -0.278 0.000 2.561 80 S HA 0.085 4.558 4.470 0.006 0.000 0.294 80 S C -2.579 172.010 174.600 -0.018 0.000 1.294 80 S CA -1.034 57.084 58.200 -0.137 0.000 1.055 80 S CB 0.683 63.830 63.200 -0.090 0.000 0.819 80 S HN 0.065 nan 8.310 nan 0.000 0.503 81 P HA 0.366 nan 4.420 nan 0.000 0.282 81 P C -2.257 175.102 177.300 0.098 0.000 1.249 81 P CA -1.608 61.545 63.100 0.089 0.000 0.806 81 P CB 0.178 31.917 31.700 0.066 0.000 0.984 82 P HA 0.022 nan 4.420 nan 0.000 0.271 82 P C -1.306 176.115 177.300 0.202 0.000 1.216 82 P CA 0.231 63.405 63.100 0.124 0.000 0.776 82 P CB 0.309 32.064 31.700 0.091 0.000 0.881 83 Y N 5.079 125.397 120.300 0.031 0.000 2.748 83 Y HA 0.149 4.702 4.550 0.005 0.000 0.359 83 Y C 1.358 177.262 175.900 0.006 0.000 1.030 83 Y CA -1.025 57.088 58.100 0.021 0.000 1.169 83 Y CB -0.207 38.261 38.460 0.013 0.000 1.127 83 Y HN 0.254 nan 8.280 nan 0.000 0.644 84 I N 2.371 122.869 120.570 -0.121 0.000 2.188 84 I HA -0.388 3.786 4.170 0.006 0.000 0.246 84 I C 1.303 177.170 176.117 -0.417 0.000 1.033 84 I CA 1.986 63.138 61.300 -0.246 0.000 1.307 84 I CB -0.264 37.608 38.000 -0.213 0.000 1.005 84 I HN 0.602 nan 8.210 nan 0.000 0.421 85 L N 0.749 121.544 121.223 -0.713 0.000 2.450 85 L HA -0.224 4.119 4.340 0.006 0.000 0.225 85 L C 1.996 178.573 176.870 -0.490 0.000 1.145 85 L CA 1.711 56.137 54.840 -0.689 0.000 0.801 85 L CB -0.947 40.550 42.059 -0.937 0.000 0.924 85 L HN 0.360 nan 8.230 nan 0.000 0.447 86 D N -2.040 118.113 120.400 -0.411 0.000 2.856 86 D HA 0.091 4.734 4.640 0.006 0.000 0.283 86 D C 2.218 178.487 176.300 -0.052 0.000 1.051 86 D CA 0.259 54.188 54.000 -0.118 0.000 0.965 86 D CB 0.062 40.905 40.800 0.071 0.000 1.201 86 D HN 0.130 nan 8.370 nan 0.000 0.474 87 L N 1.193 122.394 121.223 -0.036 0.000 2.064 87 L HA -0.226 4.118 4.340 0.006 0.000 0.216 87 L C 2.567 179.456 176.870 0.031 0.000 1.077 87 L CA 1.096 55.955 54.840 0.032 0.000 0.766 87 L CB -0.508 41.593 42.059 0.070 0.000 0.890 87 L HN 0.060 nan 8.230 nan 0.000 0.435 88 L N -0.990 120.190 121.223 -0.073 0.000 1.988 88 L HA -0.122 4.221 4.340 0.006 0.000 0.207 88 L C 0.060 176.933 176.870 0.004 0.000 1.071 88 L CA 1.321 56.129 54.840 -0.054 0.000 0.744 88 L CB -1.913 40.041 42.059 -0.175 0.000 0.893 88 L HN 0.172 nan 8.230 nan 0.000 0.433 89 P HA -0.185 nan 4.420 nan 0.000 0.215 89 P C 0.936 178.286 177.300 0.083 0.000 1.163 89 P CA 1.559 64.648 63.100 -0.018 0.000 0.894 89 P CB -0.027 31.642 31.700 -0.053 0.000 0.791 90 D N -1.416 119.028 120.400 0.073 0.000 2.123 90 D HA -0.119 4.524 4.640 0.006 0.000 0.196 90 D C 1.892 178.279 176.300 0.146 0.000 0.992 90 D CA 1.464 55.528 54.000 0.106 0.000 0.833 90 D CB -1.004 39.854 40.800 0.098 0.000 0.954 90 D HN 0.165 nan 8.370 nan 0.000 0.455 91 T N 0.274 114.923 114.554 0.159 0.000 2.684 91 T HA -0.221 4.132 4.350 0.006 0.000 0.267 91 T C 1.812 176.627 174.700 0.192 0.000 1.036 91 T CA 1.237 63.461 62.100 0.206 0.000 1.148 91 T CB -0.635 68.388 68.868 0.260 0.000 0.863 91 T HN 0.239 nan 8.240 nan 0.000 0.436 92 Y N 2.004 122.307 120.300 0.005 0.000 2.114 92 Y HA -0.274 4.280 4.550 0.005 0.000 0.282 92 Y C 2.727 178.548 175.900 -0.131 0.000 1.165 92 Y CA 1.997 60.001 58.100 -0.160 0.000 1.148 92 Y CB -0.546 37.706 38.460 -0.347 0.000 0.972 92 Y HN 0.072 nan 8.280 nan 0.000 0.504 93 Q N -0.216 119.579 119.800 -0.009 0.000 2.045 93 Q HA -0.278 4.065 4.340 0.006 0.000 0.206 93 Q C 2.400 178.338 176.000 -0.104 0.000 0.991 93 Q CA 2.410 58.167 55.803 -0.077 0.000 0.851 93 Q CB -1.010 27.765 28.738 0.062 0.000 0.911 93 Q HN 0.705 nan 8.270 nan 0.000 0.418 94 H N -0.229 118.807 119.070 -0.057 0.000 2.321 94 H HA -0.084 4.475 4.556 0.006 0.000 0.300 94 H C 1.931 177.223 175.328 -0.060 0.000 1.087 94 H CA 1.735 57.763 56.048 -0.034 0.000 1.319 94 H CB -0.126 29.640 29.762 0.007 0.000 1.379 94 H HN 0.290 nan 8.280 nan 0.000 0.501 95 L N 0.201 121.493 121.223 0.114 0.000 2.127 95 L HA -0.197 4.146 4.340 0.006 0.000 0.211 95 L C 2.964 179.851 176.870 0.029 0.000 1.089 95 L CA 1.107 56.022 54.840 0.125 0.000 0.757 95 L CB -0.414 41.806 42.059 0.269 0.000 0.899 95 L HN 0.235 nan 8.230 nan 0.000 0.434 96 R N -0.567 119.835 120.500 -0.163 0.000 2.066 96 R HA -0.121 4.222 4.340 0.006 0.000 0.232 96 R C 2.323 178.567 176.300 -0.095 0.000 1.131 96 R CA 1.826 57.831 56.100 -0.159 0.000 0.955 96 R CB -0.207 29.861 30.300 -0.388 0.000 0.851 96 R HN 0.256 nan 8.270 nan 0.000 0.432 97 T N 1.408 115.871 114.554 -0.153 0.000 2.684 97 T HA -0.160 4.193 4.350 0.006 0.000 0.267 97 T C 1.820 176.463 174.700 -0.096 0.000 1.036 97 T CA 1.533 63.540 62.100 -0.154 0.000 1.148 97 T CB -0.161 68.536 68.868 -0.286 0.000 0.863 97 T HN 0.166 nan 8.240 nan 0.000 0.436 98 I N 0.664 121.167 120.570 -0.111 0.000 2.099 98 I HA -0.170 4.003 4.170 0.006 0.000 0.239 98 I C 2.385 178.552 176.117 0.084 0.000 1.066 98 I CA 1.417 62.714 61.300 -0.005 0.000 1.324 98 I CB -0.490 37.391 38.000 -0.200 0.000 1.037 98 I HN 0.204 nan 8.210 nan 0.000 0.401 99 L N 0.130 121.362 121.223 0.015 0.000 2.189 99 L HA -0.247 4.096 4.340 0.006 0.000 0.214 99 L C 2.715 179.626 176.870 0.068 0.000 1.097 99 L CA 1.316 56.182 54.840 0.045 0.000 0.764 99 L CB -0.476 41.624 42.059 0.068 0.000 0.900 99 L HN 0.317 nan 8.230 nan 0.000 0.436 100 S N -0.241 115.483 115.700 0.040 0.000 2.406 100 S HA -0.119 4.355 4.470 0.006 0.000 0.228 100 S C 2.054 176.657 174.600 0.006 0.000 1.020 100 S CA 0.901 59.112 58.200 0.019 0.000 0.965 100 S CB 0.015 63.211 63.200 -0.007 0.000 0.798 100 S HN 0.382 nan 8.310 nan 0.000 0.488 101 R N -1.100 119.406 120.500 0.010 0.000 2.161 101 R HA 0.096 4.440 4.340 0.006 0.000 0.213 101 R C 0.891 177.060 176.300 -0.218 0.000 1.055 101 R CA 0.890 56.933 56.100 -0.094 0.000 0.996 101 R CB -0.157 30.075 30.300 -0.114 0.000 0.901 101 R HN 0.479 nan 8.270 nan 0.000 0.456 102 Y N 0.802 121.083 120.300 -0.033 0.000 2.470 102 Y HA 0.084 4.638 4.550 0.006 0.000 0.284 102 Y C 0.191 176.069 175.900 -0.036 0.000 1.188 102 Y CA -0.411 57.666 58.100 -0.038 0.000 1.269 102 Y CB -0.098 38.314 38.460 -0.080 0.000 1.094 102 Y HN -0.123 nan 8.280 nan 0.000 0.518 103 E N 1.159 121.388 120.200 0.048 0.000 2.244 103 E HA 0.169 4.522 4.350 0.006 0.000 0.243 103 E C 1.073 177.685 176.600 0.020 0.000 1.250 103 E CA 1.224 57.642 56.400 0.030 0.000 0.988 103 E CB -0.848 28.857 29.700 0.009 0.000 1.095 103 E HN 0.639 nan 8.360 nan 0.000 0.454 104 G N 3.964 112.784 108.800 0.033 0.000 2.793 104 G HA2 -0.285 3.679 3.960 0.006 0.000 0.197 104 G HA3 -0.285 3.679 3.960 0.006 0.000 0.197 104 G C 0.190 175.113 174.900 0.038 0.000 2.112 104 G CA -0.177 44.938 45.100 0.024 0.000 1.556 104 G HN 0.462 nan 8.290 nan 0.000 0.534 105 K N 1.960 122.391 120.400 0.051 0.000 2.942 105 K HA 0.300 4.624 4.320 0.006 0.000 0.249 105 K C 1.832 178.498 176.600 0.110 0.000 0.911 105 K CA 0.377 56.711 56.287 0.078 0.000 1.100 105 K CB -0.134 32.418 32.500 0.087 0.000 0.952 105 K HN 0.277 nan 8.250 nan 0.000 0.467 106 M N 1.256 120.896 119.600 0.067 0.000 2.195 106 M HA -0.212 4.272 4.480 0.006 0.000 0.260 106 M C 1.938 178.236 176.300 -0.004 0.000 1.066 106 M CA 1.749 57.064 55.300 0.025 0.000 1.089 106 M CB -0.632 31.973 32.600 0.008 0.000 1.377 106 M HN 0.534 nan 8.290 nan 0.000 0.411 107 E N -0.762 119.446 120.200 0.014 0.000 2.152 107 E HA -0.125 4.228 4.350 0.006 0.000 0.192 107 E C 1.550 178.152 176.600 0.002 0.000 0.983 107 E CA 1.453 57.856 56.400 0.006 0.000 0.818 107 E CB 0.213 29.920 29.700 0.013 0.000 0.758 107 E HN 0.452 nan 8.360 nan 0.000 0.467 108 T N 1.225 115.797 114.554 0.030 0.000 2.833 108 T HA -0.166 4.188 4.350 0.006 0.000 0.269 108 T C 1.654 176.326 174.700 -0.047 0.000 1.054 108 T CA 0.956 63.080 62.100 0.040 0.000 1.135 108 T CB -0.116 68.835 68.868 0.139 0.000 0.869 108 T HN 0.105 nan 8.240 nan 0.000 0.466 109 L N 1.448 122.587 121.223 -0.140 0.000 2.034 109 L HA 0.322 4.666 4.340 0.006 0.000 0.203 109 L C 2.701 179.448 176.870 -0.205 0.000 1.074 109 L CA 1.868 56.467 54.840 -0.401 0.000 0.748 109 L CB -1.325 40.325 42.059 -0.682 0.000 0.905 109 L HN 0.261 nan 8.230 nan 0.000 0.439 110 G N -1.211 107.537 108.800 -0.087 0.000 2.485 110 G HA2 -0.338 3.625 3.960 0.006 0.000 0.221 110 G HA3 -0.338 3.625 3.960 0.006 0.000 0.221 110 G C 1.466 176.386 174.900 0.034 0.000 1.115 110 G CA 1.061 46.183 45.100 0.036 0.000 0.751 110 G HN 0.427 nan 8.290 nan 0.000 0.567 111 E N 0.359 120.553 120.200 -0.010 0.000 2.152 111 E HA -0.032 4.322 4.350 0.006 0.000 0.192 111 E C 1.338 177.923 176.600 -0.026 0.000 0.983 111 E CA -0.317 56.076 56.400 -0.011 0.000 0.818 111 E CB -0.165 29.526 29.700 -0.015 0.000 0.758 111 E HN 0.340 nan 8.360 nan 0.000 0.467 112 N N 1.658 120.319 118.700 -0.065 0.000 2.332 112 N HA -0.158 4.585 4.740 0.006 0.000 0.274 112 N C 0.776 176.273 175.510 -0.021 0.000 1.351 112 N CA 0.422 53.399 53.050 -0.121 0.000 0.875 112 N CB 0.521 38.891 38.487 -0.196 0.000 1.140 112 N HN 0.276 nan 8.380 nan 0.000 0.489 113 E N 3.937 124.113 120.200 -0.040 0.000 2.021 113 E HA -0.308 4.046 4.350 0.006 0.000 0.200 113 E C 1.176 177.780 176.600 0.006 0.000 1.015 113 E CA 1.545 57.936 56.400 -0.014 0.000 0.824 113 E CB -0.210 29.486 29.700 -0.007 0.000 0.762 113 E HN 0.779 nan 8.360 nan 0.000 0.454 114 Y N 0.044 120.324 120.300 -0.035 0.000 2.114 114 Y HA -0.292 4.262 4.550 0.005 0.000 0.282 114 Y C 2.011 177.990 175.900 0.133 0.000 1.165 114 Y CA 2.111 60.238 58.100 0.045 0.000 1.148 114 Y CB -0.587 37.963 38.460 0.150 0.000 0.972 114 Y HN 0.191 nan 8.280 nan 0.000 0.504 115 F N 1.019 120.975 119.950 0.010 0.000 2.269 115 F HA -0.133 4.397 4.527 0.006 0.000 0.301 115 F C 2.249 177.986 175.800 -0.105 0.000 1.082 115 F CA 1.455 59.420 58.000 -0.058 0.000 1.360 115 F CB -0.295 38.702 39.000 -0.006 0.000 1.041 115 F HN -0.035 nan 8.300 nan 0.000 0.512 116 R N -0.420 120.048 120.500 -0.054 0.000 2.075 116 R HA -0.117 4.227 4.340 0.006 0.000 0.232 116 R C 2.168 178.352 176.300 -0.193 0.000 1.126 116 R CA 1.607 57.641 56.100 -0.110 0.000 0.963 116 R CB -0.944 29.332 30.300 -0.039 0.000 0.858 116 R HN 0.244 nan 8.270 nan 0.000 0.435 117 V N 1.141 120.922 119.914 -0.222 0.000 2.237 117 V HA -0.270 3.853 4.120 0.006 0.000 0.245 117 V C 2.039 177.986 176.094 -0.245 0.000 1.046 117 V CA 1.889 64.058 62.300 -0.218 0.000 1.007 117 V CB -0.686 30.956 31.823 -0.303 0.000 0.638 117 V HN 0.145 nan 8.190 nan 0.000 0.445 118 F N 0.206 119.824 119.950 -0.554 0.000 2.015 118 F HA -0.308 4.223 4.527 0.006 0.000 0.297 118 F C 2.564 178.133 175.800 -0.385 0.000 1.141 118 F CA 2.354 60.053 58.000 -0.501 0.000 1.192 118 F CB -0.345 38.274 39.000 -0.635 0.000 0.957 118 F HN 0.026 nan 8.300 nan 0.000 0.491 119 M N 0.161 119.582 119.600 -0.298 0.000 2.089 119 M HA -0.294 4.189 4.480 0.006 0.000 0.257 119 M C 2.168 178.325 176.300 -0.238 0.000 1.071 119 M CA 2.021 57.149 55.300 -0.286 0.000 1.096 119 M CB -1.715 30.659 32.600 -0.376 0.000 1.330 119 M HN 0.386 nan 8.290 nan 0.000 0.403 120 E N 0.414 120.485 120.200 -0.214 0.000 2.023 120 E HA -0.264 4.090 4.350 0.006 0.000 0.196 120 E C 1.844 178.348 176.600 -0.160 0.000 1.003 120 E CA 1.909 58.222 56.400 -0.145 0.000 0.809 120 E CB -0.115 29.527 29.700 -0.097 0.000 0.755 120 E HN 0.500 nan 8.360 nan 0.000 0.449 121 N N 0.078 118.653 118.700 -0.208 0.000 2.043 121 N HA -0.215 4.529 4.740 0.006 0.000 0.193 121 N C 1.887 177.222 175.510 -0.292 0.000 1.037 121 N CA 1.457 54.368 53.050 -0.231 0.000 0.851 121 N CB -0.422 37.906 38.487 -0.265 0.000 1.027 121 N HN 0.216 nan 8.380 nan 0.000 0.422 122 L N 0.645 121.613 121.223 -0.425 0.000 1.971 122 L HA -0.168 4.175 4.340 0.006 0.000 0.215 122 L C 2.422 179.212 176.870 -0.134 0.000 1.072 122 L CA 2.122 56.750 54.840 -0.352 0.000 0.758 122 L CB -1.010 40.814 42.059 -0.392 0.000 0.889 122 L HN 0.460 nan 8.230 nan 0.000 0.433 123 M N -1.117 118.419 119.600 -0.106 0.000 2.082 123 M HA -0.277 4.207 4.480 0.006 0.000 0.258 123 M C 2.340 178.622 176.300 -0.031 0.000 1.069 123 M CA 1.997 57.274 55.300 -0.039 0.000 1.102 123 M CB -0.324 32.246 32.600 -0.049 0.000 1.336 123 M HN 0.253 nan 8.290 nan 0.000 0.404 124 K N 0.511 120.872 120.400 -0.065 0.000 2.032 124 K HA -0.189 4.135 4.320 0.006 0.000 0.209 124 K C 1.863 178.438 176.600 -0.041 0.000 1.048 124 K CA 1.500 57.755 56.287 -0.054 0.000 0.927 124 K CB -0.259 32.197 32.500 -0.075 0.000 0.712 124 K HN 0.325 nan 8.250 nan 0.000 0.441 125 K N 0.121 120.471 120.400 -0.083 0.000 2.097 125 K HA -0.093 4.230 4.320 0.006 0.000 0.206 125 K C 2.170 178.850 176.600 0.132 0.000 1.049 125 K CA 1.811 58.051 56.287 -0.079 0.000 0.933 125 K CB -0.756 31.540 32.500 -0.340 0.000 0.717 125 K HN 0.462 nan 8.250 nan 0.000 0.442 126 T N -0.479 114.184 114.554 0.181 0.000 2.746 126 T HA -0.115 4.239 4.350 0.006 0.000 0.267 126 T C 1.873 176.657 174.700 0.139 0.000 1.039 126 T CA 1.085 63.327 62.100 0.237 0.000 1.142 126 T CB -0.079 68.884 68.868 0.159 0.000 0.866 126 T HN 0.193 nan 8.240 nan 0.000 0.444 127 K N 1.386 121.835 120.400 0.082 0.000 1.978 127 K HA -0.145 4.178 4.320 0.006 0.000 0.214 127 K C 2.781 179.422 176.600 0.069 0.000 1.049 127 K CA 1.806 58.128 56.287 0.057 0.000 0.939 127 K CB -0.388 32.128 32.500 0.028 0.000 0.721 127 K HN 0.471 nan 8.250 nan 0.000 0.441 128 Q N 0.225 120.058 119.800 0.054 0.000 2.182 128 Q HA -0.236 4.107 4.340 0.006 0.000 0.213 128 Q C 2.130 178.183 176.000 0.089 0.000 1.000 128 Q CA 2.247 58.079 55.803 0.048 0.000 0.889 128 Q CB -0.610 28.141 28.738 0.021 0.000 0.932 128 Q HN 0.384 nan 8.270 nan 0.000 0.415 129 T N 1.118 115.761 114.554 0.148 0.000 2.737 129 T HA -0.101 4.252 4.350 0.006 0.000 0.265 129 T C 1.850 176.719 174.700 0.281 0.000 1.038 129 T CA 0.910 63.139 62.100 0.217 0.000 1.144 129 T CB -0.085 68.934 68.868 0.252 0.000 0.866 129 T HN 0.157 nan 8.240 nan 0.000 0.434 130 I N 1.708 122.384 120.570 0.177 0.000 2.163 130 I HA -0.163 4.010 4.170 0.006 0.000 0.243 130 I C 2.650 178.869 176.117 0.171 0.000 1.085 130 I CA 1.337 62.720 61.300 0.138 0.000 1.347 130 I CB -1.407 36.626 38.000 0.055 0.000 1.044 130 I HN 0.199 nan 8.210 nan 0.000 0.408 131 S N 0.976 116.744 115.700 0.113 0.000 2.351 131 S HA -0.205 4.268 4.470 0.006 0.000 0.220 131 S C 2.020 176.669 174.600 0.081 0.000 1.035 131 S CA 1.301 59.548 58.200 0.079 0.000 1.031 131 S CB -0.697 62.528 63.200 0.042 0.000 0.928 131 S HN 0.336 nan 8.310 nan 0.000 0.433 132 L N 0.971 122.230 121.223 0.060 0.000 2.085 132 L HA -0.208 4.135 4.340 0.006 0.000 0.218 132 L C 1.862 178.678 176.870 -0.090 0.000 1.080 132 L CA 1.839 56.659 54.840 -0.033 0.000 0.776 132 L CB -0.886 41.127 42.059 -0.077 0.000 0.891 132 L HN 0.246 nan 8.230 nan 0.000 0.437 133 F N 0.164 120.089 119.950 -0.042 0.000 2.031 133 F HA -0.253 4.277 4.527 0.006 0.000 0.295 133 F C 2.541 178.315 175.800 -0.044 0.000 1.133 133 F CA 2.332 60.299 58.000 -0.055 0.000 1.188 133 F CB -0.723 38.259 39.000 -0.030 0.000 0.974 133 F HN 0.177 nan 8.300 nan 0.000 0.473 134 K N 0.624 121.134 120.400 0.184 0.000 2.057 134 K HA -0.184 4.139 4.320 0.006 0.000 0.207 134 K C 0.896 177.521 176.600 0.043 0.000 1.049 134 K CA 2.046 58.391 56.287 0.097 0.000 0.931 134 K CB -0.637 31.907 32.500 0.075 0.000 0.714 134 K HN 0.313 nan 8.250 nan 0.000 0.440 135 E N 0.281 120.495 120.200 0.024 0.000 2.311 135 E HA 0.092 4.445 4.350 0.006 0.000 0.198 135 E C 0.526 177.103 176.600 -0.038 0.000 1.115 135 E CA 0.042 56.440 56.400 -0.005 0.000 1.140 135 E CB 0.910 30.608 29.700 -0.004 0.000 1.204 135 E HN 0.659 nan 8.360 nan 0.000 0.446 136 G N 0.657 109.420 108.800 -0.061 0.000 2.801 136 G HA2 0.014 3.977 3.960 0.006 0.000 0.191 136 G HA3 0.014 3.977 3.960 0.006 0.000 0.191 136 G C 0.367 175.187 174.900 -0.132 0.000 1.223 136 G CA -0.382 44.644 45.100 -0.123 0.000 0.904 136 G HN 0.044 nan 8.290 nan 0.000 0.789 137 K N 0.146 120.502 120.400 -0.072 0.000 2.334 137 K HA -0.298 4.026 4.320 0.006 0.000 0.118 137 K C 1.146 177.676 176.600 -0.116 0.000 1.375 137 K CA 1.780 58.049 56.287 -0.030 0.000 0.671 137 K CB -0.708 31.800 32.500 0.013 0.000 0.495 137 K HN 0.226 nan 8.250 nan 0.000 1.014 138 E N 0.975 121.182 120.200 0.012 0.000 2.448 138 E HA -0.206 4.147 4.350 0.006 0.000 0.203 138 E C 1.892 178.413 176.600 -0.133 0.000 1.046 138 E CA 0.665 57.116 56.400 0.085 0.000 0.871 138 E CB -0.126 29.706 29.700 0.221 0.000 0.790 138 E HN 0.219 nan 8.360 nan 0.000 0.545 139 R N -0.099 120.291 120.500 -0.182 0.000 2.280 139 R HA -0.035 4.309 4.340 0.006 0.000 0.207 139 R C 2.022 178.144 176.300 -0.298 0.000 1.043 139 R CA 0.389 56.383 56.100 -0.177 0.000 1.006 139 R CB 0.115 30.337 30.300 -0.130 0.000 0.885 139 R HN 0.143 nan 8.270 nan 0.000 0.467 140 M N -0.459 118.805 119.600 -0.560 0.000 2.067 140 M HA -0.154 4.330 4.480 0.006 0.000 0.260 140 M C 1.551 177.582 176.300 -0.450 0.000 1.069 140 M CA 1.706 56.632 55.300 -0.624 0.000 1.117 140 M CB -1.005 31.055 32.600 -0.901 0.000 1.334 140 M HN 0.094 nan 8.290 nan 0.000 0.407 141 Y N 0.709 120.989 120.300 -0.033 0.000 2.716 141 Y HA -0.024 4.530 4.550 0.006 0.000 0.302 141 Y C 0.362 176.256 175.900 -0.010 0.000 1.160 141 Y CA -0.120 57.977 58.100 -0.004 0.000 1.362 141 Y CB -1.546 36.924 38.460 0.016 0.000 0.988 141 Y HN 0.215 nan 8.280 nan 0.000 0.546 142 E N 1.403 121.607 120.200 0.007 0.000 1.963 142 E HA 0.128 4.481 4.350 0.006 0.000 0.274 142 E C -0.057 176.536 176.600 -0.012 0.000 1.061 142 E CA -0.376 56.030 56.400 0.009 0.000 0.847 142 E CB 0.214 29.904 29.700 -0.018 0.000 1.083 142 E HN 0.137 nan 8.360 nan 0.000 0.402 143 E N 3.306 123.514 120.200 0.012 0.000 2.467 143 E HA -0.115 4.238 4.350 0.006 0.000 0.264 143 E C -0.078 176.517 176.600 -0.009 0.000 1.020 143 E CA 0.472 56.875 56.400 0.005 0.000 0.945 143 E CB 0.181 29.892 29.700 0.018 0.000 0.942 143 E HN 0.468 nan 8.360 nan 0.000 0.449 144 N N 0.845 119.537 118.700 -0.014 0.000 2.800 144 N HA -0.213 4.531 4.740 0.006 0.000 0.250 144 N C -1.036 174.456 175.510 -0.029 0.000 1.078 144 N CA 1.183 54.221 53.050 -0.019 0.000 0.804 144 N CB -2.312 36.165 38.487 -0.016 0.000 1.135 144 N HN 0.469 nan 8.380 nan 0.000 0.565 145 S N -0.728 114.946 115.700 -0.043 0.000 2.480 145 S HA 0.375 4.848 4.470 0.006 0.000 0.286 145 S C 1.287 175.847 174.600 -0.066 0.000 1.180 145 S CA -0.683 57.483 58.200 -0.056 0.000 1.075 145 S CB 2.842 65.998 63.200 -0.073 0.000 0.996 145 S HN -0.006 nan 8.310 nan 0.000 0.487 146 Q N 2.262 122.027 119.800 -0.058 0.000 2.124 146 Q HA -0.157 4.187 4.340 0.006 0.000 0.215 146 Q C -0.777 175.173 176.000 -0.083 0.000 1.015 146 Q CA 2.438 58.205 55.803 -0.061 0.000 0.890 146 Q CB -2.209 26.496 28.738 -0.054 0.000 0.966 146 Q HN 0.640 nan 8.270 nan 0.000 0.412 147 P HA -0.162 nan 4.420 nan 0.000 0.216 147 P C 1.193 178.386 177.300 -0.178 0.000 1.153 147 P CA 1.804 64.811 63.100 -0.156 0.000 0.858 147 P CB -0.116 31.467 31.700 -0.195 0.000 0.789 148 R N -0.142 120.263 120.500 -0.158 0.000 2.092 148 R HA -0.033 4.310 4.340 0.006 0.000 0.231 148 R C 2.176 178.429 176.300 -0.077 0.000 1.119 148 R CA 1.372 57.390 56.100 -0.137 0.000 0.970 148 R CB -0.765 29.473 30.300 -0.103 0.000 0.864 148 R HN 0.025 nan 8.270 nan 0.000 0.440 149 R N 0.431 120.896 120.500 -0.058 0.000 2.096 149 R HA -0.002 4.341 4.340 0.006 0.000 0.235 149 R C 1.625 177.910 176.300 -0.024 0.000 1.127 149 R CA 1.192 57.275 56.100 -0.028 0.000 0.968 149 R CB -0.843 29.442 30.300 -0.026 0.000 0.861 149 R HN 0.303 nan 8.270 nan 0.000 0.440 150 N N 1.273 119.943 118.700 -0.049 0.000 2.166 150 N HA -0.143 4.600 4.740 0.006 0.000 0.186 150 N C 1.781 177.283 175.510 -0.013 0.000 1.019 150 N CA 0.704 53.728 53.050 -0.043 0.000 0.856 150 N CB -0.344 38.105 38.487 -0.063 0.000 0.993 150 N HN 0.069 nan 8.380 nan 0.000 0.426 151 L N 1.364 122.566 121.223 -0.035 0.000 1.994 151 L HA -0.120 4.223 4.340 0.006 0.000 0.208 151 L C 2.006 178.914 176.870 0.064 0.000 1.071 151 L CA 1.766 56.608 54.840 0.003 0.000 0.745 151 L CB -1.297 40.723 42.059 -0.064 0.000 0.892 151 L HN 0.111 nan 8.230 nan 0.000 0.431 152 T N -0.335 114.250 114.554 0.052 0.000 2.665 152 T HA -0.278 4.075 4.350 0.006 0.000 0.268 152 T C 1.836 176.610 174.700 0.123 0.000 1.035 152 T CA 1.807 63.961 62.100 0.089 0.000 1.151 152 T CB -0.232 68.683 68.868 0.078 0.000 0.862 152 T HN 0.333 nan 8.240 nan 0.000 0.438 153 K N 0.488 120.946 120.400 0.097 0.000 1.980 153 K HA -0.182 4.142 4.320 0.006 0.000 0.223 153 K C 2.142 178.832 176.600 0.150 0.000 1.052 153 K CA 1.585 57.937 56.287 0.108 0.000 0.974 153 K CB -0.452 32.043 32.500 -0.008 0.000 0.734 153 K HN 0.086 nan 8.250 nan 0.000 0.447 154 L N 1.547 122.849 121.223 0.131 0.000 2.034 154 L HA -0.293 4.051 4.340 0.006 0.000 0.217 154 L C 2.513 179.621 176.870 0.396 0.000 1.077 154 L CA 1.845 56.815 54.840 0.215 0.000 0.769 154 L CB -1.061 41.200 42.059 0.337 0.000 0.890 154 L HN 0.262 nan 8.230 nan 0.000 0.435 155 S N -0.664 115.234 115.700 0.331 0.000 2.380 155 S HA -0.249 4.225 4.470 0.006 0.000 0.229 155 S C 1.885 176.624 174.600 0.231 0.000 1.050 155 S CA 1.718 60.089 58.200 0.284 0.000 1.100 155 S CB -0.528 62.772 63.200 0.167 0.000 0.984 155 S HN 0.223 nan 8.310 nan 0.000 0.434 156 L N 1.427 122.754 121.223 0.174 0.000 2.013 156 L HA -0.117 4.226 4.340 0.006 0.000 0.212 156 L C 2.173 179.035 176.870 -0.013 0.000 1.073 156 L CA 1.519 56.380 54.840 0.036 0.000 0.753 156 L CB -0.990 41.235 42.059 0.277 0.000 0.890 156 L HN 0.347 nan 8.230 nan 0.000 0.432 157 I N -1.663 119.061 120.570 0.256 0.000 2.118 157 I HA -0.370 3.803 4.170 0.006 0.000 0.241 157 I C 2.447 178.583 176.117 0.031 0.000 1.070 157 I CA 1.528 62.951 61.300 0.205 0.000 1.327 157 I CB -0.518 37.457 38.000 -0.042 0.000 1.034 157 I HN 0.123 nan 8.210 nan 0.000 0.405 158 F N 0.822 120.815 119.950 0.072 0.000 2.091 158 F HA -0.297 4.234 4.527 0.006 0.000 0.299 158 F C 3.046 178.876 175.800 0.050 0.000 1.103 158 F CA 2.056 60.085 58.000 0.049 0.000 1.228 158 F CB -0.978 38.039 39.000 0.028 0.000 0.984 158 F HN 0.041 nan 8.300 nan 0.000 0.477 159 S N -0.874 114.921 115.700 0.158 0.000 2.359 159 S HA -0.229 4.244 4.470 0.006 0.000 0.224 159 S C 2.173 176.801 174.600 0.046 0.000 1.035 159 S CA 1.613 59.836 58.200 0.038 0.000 1.018 159 S CB -0.454 62.685 63.200 -0.103 0.000 0.876 159 S HN 0.394 nan 8.310 nan 0.000 0.448 160 H N 1.054 120.231 119.070 0.179 0.000 2.293 160 H HA -0.008 4.552 4.556 0.006 0.000 0.300 160 H C 2.363 177.804 175.328 0.188 0.000 1.082 160 H CA 1.786 57.948 56.048 0.190 0.000 1.308 160 H CB -0.838 29.032 29.762 0.180 0.000 1.375 160 H HN 0.460 nan 8.280 nan 0.000 0.495 161 M N -0.118 119.649 119.600 0.278 0.000 2.089 161 M HA -0.201 4.283 4.480 0.006 0.000 0.257 161 M C 2.547 179.048 176.300 0.335 0.000 1.071 161 M CA 1.436 56.901 55.300 0.275 0.000 1.096 161 M CB -0.468 32.179 32.600 0.077 0.000 1.330 161 M HN 0.117 nan 8.290 nan 0.000 0.403 162 L N 0.560 121.938 121.223 0.257 0.000 2.012 162 L HA -0.161 4.182 4.340 0.006 0.000 0.210 162 L C 2.656 179.549 176.870 0.038 0.000 1.073 162 L CA 2.225 57.165 54.840 0.166 0.000 0.748 162 L CB -0.839 41.312 42.059 0.154 0.000 0.891 162 L HN 0.256 nan 8.230 nan 0.000 0.431 163 A N -1.004 121.867 122.820 0.084 0.000 1.917 163 A HA -0.316 4.008 4.320 0.006 0.000 0.219 163 A C 2.320 179.670 177.584 -0.388 0.000 1.182 163 A CA 2.098 54.168 52.037 0.056 0.000 0.633 163 A CB -0.801 18.380 19.000 0.301 0.000 0.819 163 A HN 0.633 nan 8.150 nan 0.000 0.448 164 E N -0.685 119.194 120.200 -0.535 0.000 2.017 164 E HA -0.213 4.140 4.350 0.006 0.000 0.193 164 E C 1.976 178.225 176.600 -0.585 0.000 0.997 164 E CA 1.426 57.129 56.400 -1.162 0.000 0.804 164 E CB -0.262 29.305 29.700 -0.223 0.000 0.757 164 E HN 0.407 nan 8.360 nan 0.000 0.448 165 L N 1.781 122.883 121.223 -0.201 0.000 1.990 165 L HA -0.229 4.114 4.340 0.006 0.000 0.213 165 L C 2.186 178.905 176.870 -0.252 0.000 1.072 165 L CA 2.031 56.721 54.840 -0.249 0.000 0.755 165 L CB -0.395 41.314 42.059 -0.584 0.000 0.889 165 L HN 0.026 nan 8.230 nan 0.000 0.432 166 K N -0.972 119.220 120.400 -0.348 0.000 2.360 166 K HA -0.106 4.218 4.320 0.006 0.000 0.201 166 K C 1.830 178.414 176.600 -0.026 0.000 1.046 166 K CA 0.913 57.072 56.287 -0.213 0.000 0.940 166 K CB -0.431 32.010 32.500 -0.098 0.000 0.748 166 K HN 0.627 nan 8.250 nan 0.000 0.465 167 G N 0.641 109.365 108.800 -0.127 0.000 2.459 167 G HA2 -0.093 3.871 3.960 0.006 0.000 0.213 167 G HA3 -0.093 3.871 3.960 0.006 0.000 0.213 167 G C 1.200 176.155 174.900 0.092 0.000 1.155 167 G CA -0.047 45.089 45.100 0.060 0.000 0.811 167 G HN 0.077 nan 8.290 nan 0.000 0.534 168 I N -0.057 120.458 120.570 -0.092 0.000 3.564 168 I HA 0.301 4.474 4.170 0.006 0.000 0.294 168 I C 0.033 175.954 176.117 -0.328 0.000 1.289 168 I CA 0.339 61.497 61.300 -0.236 0.000 1.325 168 I CB -0.768 36.870 38.000 -0.602 0.000 1.039 168 I HN 0.038 nan 8.210 nan 0.000 0.474 169 F N 2.118 122.092 119.950 0.040 0.000 2.505 169 F HA 0.294 4.824 4.527 0.005 0.000 0.383 169 F C -2.262 173.654 175.800 0.194 0.000 1.509 169 F CA -1.584 56.519 58.000 0.171 0.000 1.101 169 F CB 0.626 39.812 39.000 0.310 0.000 1.367 169 F HN -0.125 nan 8.300 nan 0.000 0.523 170 P HA 0.068 nan 4.420 nan 0.000 0.268 170 P C 0.582 177.975 177.300 0.155 0.000 1.205 170 P CA 0.822 64.017 63.100 0.158 0.000 0.771 170 P CB 1.669 33.394 31.700 0.041 0.000 0.858 171 S N 1.591 117.370 115.700 0.131 0.000 2.524 171 S HA -0.243 4.231 4.470 0.006 0.000 0.249 171 S C 1.233 175.871 174.600 0.062 0.000 1.261 171 S CA 2.142 60.382 58.200 0.066 0.000 1.551 171 S CB -2.032 61.192 63.200 0.040 0.000 1.976 171 S HN 1.107 nan 8.310 nan 0.000 0.639 172 G N -0.604 108.300 108.800 0.175 0.000 2.179 172 G HA2 -0.167 3.796 3.960 0.006 0.000 0.220 172 G HA3 -0.167 3.796 3.960 0.006 0.000 0.220 172 G C -0.374 174.809 174.900 0.471 0.000 0.990 172 G CA 0.088 45.318 45.100 0.217 0.000 0.646 172 G HN 0.634 nan 8.290 nan 0.000 0.517 173 L N 1.158 122.601 121.223 0.367 0.000 2.298 173 L HA 0.577 4.920 4.340 0.006 0.000 0.284 173 L C 0.641 177.645 176.870 0.223 0.000 1.013 173 L CA -1.328 53.713 54.840 0.336 0.000 0.824 173 L CB 0.323 42.437 42.059 0.091 0.000 1.221 173 L HN 0.160 nan 8.230 nan 0.000 0.418 174 F N 4.204 124.215 119.950 0.102 0.000 2.604 174 F HA -0.091 4.439 4.527 0.005 0.000 0.390 174 F C 0.894 176.533 175.800 -0.269 0.000 1.053 174 F CA 0.901 58.590 58.000 -0.518 0.000 1.256 174 F CB 0.363 39.178 39.000 -0.308 0.000 0.996 174 F HN 0.616 nan 8.300 nan 0.000 0.564 175 Q N 4.105 123.117 119.800 -1.315 0.000 2.013 175 Q HA 0.168 4.511 4.340 0.006 0.000 0.233 175 Q C 1.488 176.933 176.000 -0.925 0.000 0.834 175 Q CA 0.303 55.547 55.803 -0.931 0.000 1.040 175 Q CB 0.728 29.209 28.738 -0.429 0.000 1.248 175 Q HN 0.941 nan 8.270 nan 0.000 0.425 176 G N 2.693 110.511 108.800 -1.637 0.000 2.459 176 G HA2 -0.289 3.674 3.960 0.006 0.000 0.217 176 G HA3 -0.289 3.674 3.960 0.006 0.000 0.217 176 G C 1.198 175.982 174.900 -0.193 0.000 1.183 176 G CA 1.472 46.218 45.100 -0.589 0.000 0.776 176 G HN 0.518 nan 8.290 nan 0.000 0.552 177 D N 0.518 120.837 120.400 -0.136 0.000 2.354 177 D HA -0.122 4.521 4.640 0.006 0.000 0.216 177 D C 1.824 178.143 176.300 0.031 0.000 0.970 177 D CA 1.633 55.674 54.000 0.068 0.000 0.905 177 D CB -0.622 40.267 40.800 0.148 0.000 0.903 177 D HN 0.483 nan 8.370 nan 0.000 0.508 178 T N -3.906 110.612 114.554 -0.061 0.000 3.091 178 T HA 0.169 4.522 4.350 0.006 0.000 0.277 178 T C 0.331 175.014 174.700 -0.028 0.000 0.996 178 T CA -0.868 61.211 62.100 -0.035 0.000 0.897 178 T CB -0.979 67.842 68.868 -0.079 0.000 1.109 178 T HN -0.005 nan 8.240 nan 0.000 0.534 179 F N 3.390 123.249 119.950 -0.152 0.000 2.604 179 F HA 0.111 4.642 4.527 0.006 0.000 0.390 179 F C 0.975 176.725 175.800 -0.084 0.000 1.053 179 F CA -0.132 57.786 58.000 -0.135 0.000 1.256 179 F CB 0.448 39.353 39.000 -0.158 0.000 0.996 179 F HN 0.047 nan 8.300 nan 0.000 0.564 180 R N 7.492 127.712 120.500 -0.468 0.000 2.878 180 R HA 0.226 4.569 4.340 0.006 0.000 0.239 180 R C -0.222 176.043 176.300 -0.057 0.000 1.515 180 R CA -0.294 55.666 56.100 -0.233 0.000 1.210 180 R CB -0.341 29.785 30.300 -0.290 0.000 1.209 180 R HN 0.586 nan 8.270 nan 0.000 0.610 181 I N 1.897 122.555 120.570 0.147 0.000 2.752 181 I HA -0.155 4.019 4.170 0.006 0.000 0.289 181 I C 1.657 177.827 176.117 0.089 0.000 1.197 181 I CA 0.382 61.797 61.300 0.191 0.000 1.432 181 I CB 1.149 39.273 38.000 0.208 0.000 1.359 181 I HN 0.573 nan 8.210 nan 0.000 0.571 182 T N 4.971 119.567 114.554 0.070 0.000 2.590 182 T HA -0.069 4.285 4.350 0.006 0.000 0.257 182 T C 0.715 175.438 174.700 0.038 0.000 1.080 182 T CA 0.777 62.895 62.100 0.031 0.000 1.180 182 T CB -0.006 68.868 68.868 0.010 0.000 0.865 182 T HN 0.370 nan 8.240 nan 0.000 0.403 183 K N 2.145 122.573 120.400 0.046 0.000 2.383 183 K HA 0.465 4.789 4.320 0.006 0.000 0.286 183 K C 1.212 177.845 176.600 0.056 0.000 1.051 183 K CA -0.113 56.212 56.287 0.064 0.000 0.974 183 K CB 0.355 32.916 32.500 0.101 0.000 0.968 183 K HN 0.277 nan 8.250 nan 0.000 0.475 184 A N 4.506 127.353 122.820 0.045 0.000 1.873 184 A HA -0.306 4.018 4.320 0.006 0.000 0.219 184 A C 1.609 179.183 177.584 -0.016 0.000 1.269 184 A CA 2.163 54.216 52.037 0.027 0.000 0.671 184 A CB -0.461 18.557 19.000 0.030 0.000 0.842 184 A HN 0.834 nan 8.150 nan 0.000 0.460 185 D N -0.395 119.982 120.400 -0.039 0.000 2.230 185 D HA -0.266 4.378 4.640 0.006 0.000 0.189 185 D C 2.293 178.278 176.300 -0.524 0.000 1.006 185 D CA 2.140 56.015 54.000 -0.208 0.000 0.853 185 D CB -0.643 40.098 40.800 -0.098 0.000 0.959 185 D HN 0.496 nan 8.370 nan 0.000 0.449 186 A N 1.431 123.949 122.820 -0.504 0.000 1.873 186 A HA -0.180 4.143 4.320 0.006 0.000 0.218 186 A C 2.436 180.055 177.584 0.059 0.000 1.193 186 A CA 3.158 54.909 52.037 -0.476 0.000 0.629 186 A CB -1.022 18.022 19.000 0.074 0.000 0.826 186 A HN 0.306 nan 8.150 nan 0.000 0.447 187 A N -0.614 122.287 122.820 0.135 0.000 1.958 187 A HA -0.280 4.044 4.320 0.006 0.000 0.221 187 A C 2.018 179.701 177.584 0.165 0.000 1.178 187 A CA 2.203 54.364 52.037 0.206 0.000 0.642 187 A CB -0.608 18.468 19.000 0.126 0.000 0.816 187 A HN 0.752 nan 8.150 nan 0.000 0.453 188 E N -1.376 118.847 120.200 0.039 0.000 2.015 188 E HA -0.191 4.163 4.350 0.006 0.000 0.191 188 E C 1.799 178.403 176.600 0.007 0.000 0.991 188 E CA 1.293 57.698 56.400 0.008 0.000 0.802 188 E CB -0.325 29.349 29.700 -0.044 0.000 0.759 188 E HN 0.571 nan 8.360 nan 0.000 0.447 189 F N 1.331 121.163 119.950 -0.196 0.000 2.063 189 F HA -0.285 4.245 4.527 0.005 0.000 0.298 189 F C 2.122 177.834 175.800 -0.147 0.000 1.109 189 F CA 2.222 60.114 58.000 -0.179 0.000 1.212 189 F CB -0.559 38.294 39.000 -0.244 0.000 0.973 189 F HN 0.310 nan 8.300 nan 0.000 0.480 190 W N 3.218 124.595 121.300 0.127 0.000 2.354 190 W HA -0.221 4.442 4.660 0.006 0.000 0.315 190 W C 2.571 179.093 176.519 0.005 0.000 1.206 190 W CA 2.423 59.812 57.345 0.073 0.000 1.290 190 W CB -0.709 28.760 29.460 0.016 0.000 1.152 190 W HN 0.164 nan 8.180 nan 0.000 0.489 191 R N 1.659 122.353 120.500 0.323 0.000 2.152 191 R HA -0.187 4.156 4.340 0.006 0.000 0.232 191 R C 1.993 178.257 176.300 -0.060 0.000 1.117 191 R CA 1.823 58.036 56.100 0.190 0.000 0.981 191 R CB -1.023 29.392 30.300 0.193 0.000 0.870 191 R HN 0.250 nan 8.270 nan 0.000 0.451 192 K N 0.311 120.606 120.400 -0.174 0.000 2.076 192 K HA 0.037 4.361 4.320 0.006 0.000 0.204 192 K C 2.033 178.355 176.600 -0.463 0.000 1.051 192 K CA 1.013 57.138 56.287 -0.270 0.000 0.949 192 K CB -0.049 32.297 32.500 -0.257 0.000 0.726 192 K HN 0.217 nan 8.250 nan 0.000 0.443 193 A N 0.137 122.478 122.820 -0.798 0.000 1.898 193 A HA 0.008 4.331 4.320 0.006 0.000 0.214 193 A C 1.288 178.203 177.584 -1.115 0.000 1.183 193 A CA 0.927 52.268 52.037 -1.161 0.000 0.622 193 A CB -0.233 17.612 19.000 -1.925 0.000 0.824 193 A HN 0.352 nan 8.150 nan 0.000 0.444 194 F N -1.473 118.128 119.950 -0.582 0.000 2.706 194 F HA 0.433 4.962 4.527 0.004 0.000 0.313 194 F C 1.767 177.388 175.800 -0.298 0.000 1.096 194 F CA -0.025 57.660 58.000 -0.523 0.000 1.219 194 F CB -0.167 38.285 39.000 -0.914 0.000 1.051 194 F HN 0.435 nan 8.300 nan 0.000 0.568 195 G N 1.044 109.783 108.800 -0.102 0.000 2.574 195 G HA2 -0.325 3.638 3.960 0.006 0.000 0.301 195 G HA3 -0.325 3.638 3.960 0.006 0.000 0.301 195 G C 1.121 176.119 174.900 0.163 0.000 1.166 195 G CA 0.668 45.780 45.100 0.020 0.000 0.971 195 G HN 0.251 nan 8.290 nan 0.000 0.542 196 E N 1.490 121.792 120.200 0.169 0.000 2.476 196 E HA 0.100 4.453 4.350 0.006 0.000 0.199 196 E C 0.722 177.501 176.600 0.298 0.000 1.021 196 E CA -0.123 56.416 56.400 0.232 0.000 0.907 196 E CB 0.154 29.949 29.700 0.159 0.000 0.974 196 E HN 0.474 nan 8.360 nan 0.000 0.489 197 K N 1.252 121.811 120.400 0.264 0.000 2.543 197 K HA -0.051 4.273 4.320 0.006 0.000 0.279 197 K C 0.918 177.778 176.600 0.433 0.000 1.001 197 K CA 0.490 56.936 56.287 0.265 0.000 1.088 197 K CB 0.506 33.093 32.500 0.144 0.000 0.863 197 K HN -0.055 nan 8.250 nan 0.000 0.488 198 T N 2.233 116.989 114.554 0.337 0.000 3.035 198 T HA 0.091 4.444 4.350 0.006 0.000 0.259 198 T C 0.785 175.656 174.700 0.284 0.000 1.078 198 T CA 0.469 62.745 62.100 0.294 0.000 1.132 198 T CB 0.109 69.152 68.868 0.292 0.000 0.900 198 T HN 0.552 nan 8.240 nan 0.000 0.480 199 I N 1.584 122.316 120.570 0.270 0.000 2.692 199 I HA 0.531 4.704 4.170 0.006 0.000 0.293 199 I C -1.716 174.442 176.117 0.070 0.000 1.200 199 I CA -1.155 60.265 61.300 0.200 0.000 1.036 199 I CB 2.011 40.091 38.000 0.134 0.000 1.258 199 I HN -0.090 nan 8.210 nan 0.000 0.421 200 V N 4.183 124.140 119.914 0.071 0.000 2.914 200 V HA 0.747 4.870 4.120 0.006 0.000 0.314 200 V C -2.832 173.468 176.094 0.343 0.000 1.084 200 V CA -2.397 59.919 62.300 0.027 0.000 0.963 200 V CB 1.614 33.186 31.823 -0.419 0.000 1.025 200 V HN 0.555 nan 8.190 nan 0.000 0.432 201 P HA 0.018 nan 4.420 nan 0.000 0.267 201 P C 0.739 178.145 177.300 0.177 0.000 1.209 201 P CA 0.106 63.377 63.100 0.284 0.000 0.763 201 P CB 0.317 32.123 31.700 0.177 0.000 0.816 202 W N 4.936 126.250 121.300 0.024 0.000 2.277 202 W HA -0.380 4.281 4.660 0.002 0.000 0.327 202 W C 0.910 177.510 176.519 0.136 0.000 1.284 202 W CA 1.844 59.235 57.345 0.077 0.000 1.277 202 W CB -0.659 28.802 29.460 0.001 0.000 1.141 202 W HN 0.258 nan 8.180 nan 0.000 0.482 203 K N 0.903 121.187 120.400 -0.193 0.000 2.049 203 K HA -0.258 4.065 4.320 0.006 0.000 0.219 203 K C 2.195 178.649 176.600 -0.243 0.000 1.056 203 K CA 2.992 59.138 56.287 -0.236 0.000 0.946 203 K CB -1.409 31.070 32.500 -0.037 0.000 0.723 203 K HN 0.194 nan 8.250 nan 0.000 0.453 204 S N 0.506 116.155 115.700 -0.085 0.000 2.353 204 S HA -0.163 4.310 4.470 0.006 0.000 0.222 204 S C 1.816 176.449 174.600 0.055 0.000 1.035 204 S CA 1.379 59.583 58.200 0.007 0.000 1.025 204 S CB -0.641 62.617 63.200 0.097 0.000 0.902 204 S HN 0.342 nan 8.310 nan 0.000 0.440 205 F N 2.931 122.817 119.950 -0.106 0.000 2.154 205 F HA -0.170 4.359 4.527 0.004 0.000 0.301 205 F C 2.527 178.239 175.800 -0.147 0.000 1.087 205 F CA 1.564 59.560 58.000 -0.007 0.000 1.274 205 F CB -0.212 38.696 39.000 -0.154 0.000 1.009 205 F HN 0.014 nan 8.300 nan 0.000 0.485 206 R N 0.286 120.463 120.500 -0.538 0.000 2.070 206 R HA -0.177 4.166 4.340 0.006 0.000 0.232 206 R C 2.270 178.404 176.300 -0.277 0.000 1.138 206 R CA 2.130 57.882 56.100 -0.580 0.000 0.936 206 R CB -0.580 29.268 30.300 -0.754 0.000 0.839 206 R HN 0.431 nan 8.270 nan 0.000 0.429 207 Q N -0.225 119.446 119.800 -0.215 0.000 2.030 207 Q HA -0.170 4.174 4.340 0.006 0.000 0.204 207 Q C 2.179 178.118 176.000 -0.101 0.000 0.986 207 Q CA 1.914 57.635 55.803 -0.136 0.000 0.843 207 Q CB -0.281 28.380 28.738 -0.128 0.000 0.904 207 Q HN 0.421 nan 8.270 nan 0.000 0.420 208 A N 1.048 123.787 122.820 -0.135 0.000 1.908 208 A HA -0.205 4.118 4.320 0.006 0.000 0.218 208 A C 2.072 179.672 177.584 0.026 0.000 1.181 208 A CA 1.501 53.431 52.037 -0.179 0.000 0.627 208 A CB -0.665 18.096 19.000 -0.398 0.000 0.818 208 A HN 0.357 nan 8.150 nan 0.000 0.445 209 L N -0.837 120.381 121.223 -0.008 0.000 2.093 209 L HA -0.146 4.198 4.340 0.006 0.000 0.208 209 L C 2.274 179.164 176.870 0.033 0.000 1.085 209 L CA 2.555 57.398 54.840 0.005 0.000 0.755 209 L CB -0.997 40.773 42.059 -0.482 0.000 0.904 209 L HN 0.631 nan 8.230 nan 0.000 0.435 210 H N -0.141 118.880 119.070 -0.081 0.000 2.489 210 H HA -0.131 4.428 4.556 0.006 0.000 0.295 210 H C 1.642 176.960 175.328 -0.017 0.000 1.082 210 H CA 1.499 57.523 56.048 -0.041 0.000 1.295 210 H CB 0.360 30.091 29.762 -0.051 0.000 1.380 210 H HN 0.421 nan 8.280 nan 0.000 0.548 211 E N 0.023 120.321 120.200 0.163 0.000 2.106 211 E HA -0.073 4.281 4.350 0.006 0.000 0.192 211 E C 2.479 179.099 176.600 0.035 0.000 0.984 211 E CA 0.928 57.390 56.400 0.104 0.000 0.806 211 E CB -0.147 29.569 29.700 0.027 0.000 0.750 211 E HN 0.404 nan 8.360 nan 0.000 0.458 212 V N -0.198 119.723 119.914 0.012 0.000 3.085 212 V HA 0.025 4.148 4.120 0.006 0.000 0.245 212 V C 0.356 176.219 176.094 -0.385 0.000 1.114 212 V CA 0.496 62.710 62.300 -0.144 0.000 1.108 212 V CB -0.063 31.720 31.823 -0.068 0.000 0.798 212 V HN 0.166 nan 8.190 nan 0.000 0.471 213 H N 0.421 119.429 119.070 -0.102 0.000 2.791 213 H HA 0.376 4.935 4.556 0.005 0.000 0.272 213 H C -2.822 172.334 175.328 -0.287 0.000 1.188 213 H CA -2.934 52.992 56.048 -0.203 0.000 1.436 213 H CB 0.948 30.532 29.762 -0.297 0.000 1.467 213 H HN 0.204 nan 8.280 nan 0.000 0.500 214 P HA -0.018 nan 4.420 nan 0.000 0.260 214 P C 0.245 177.351 177.300 -0.324 0.000 1.185 214 P CA 0.452 63.178 63.100 -0.624 0.000 0.763 214 P CB 0.452 31.956 31.700 -0.327 0.000 0.776 215 I N 2.700 123.098 120.570 -0.286 0.000 2.312 215 I HA 0.042 4.216 4.170 0.006 0.000 0.291 215 I C 1.551 177.755 176.117 0.145 0.000 1.031 215 I CA -0.046 61.300 61.300 0.077 0.000 1.293 215 I CB 0.913 39.038 38.000 0.208 0.000 1.403 215 I HN 0.370 nan 8.210 nan 0.000 0.484 216 S N 4.046 119.821 115.700 0.126 0.000 2.444 216 S HA -0.161 4.312 4.470 0.006 0.000 0.225 216 S C 0.928 175.603 174.600 0.126 0.000 1.042 216 S CA 1.795 60.063 58.200 0.114 0.000 1.132 216 S CB -0.175 63.083 63.200 0.097 0.000 1.099 216 S HN 0.863 nan 8.310 nan 0.000 0.417 217 S N -0.589 115.189 115.700 0.131 0.000 2.806 217 S HA 0.686 5.159 4.470 0.006 0.000 0.315 217 S C 1.106 175.787 174.600 0.136 0.000 1.127 217 S CA -0.292 57.978 58.200 0.116 0.000 0.918 217 S CB 1.209 64.464 63.200 0.091 0.000 1.240 217 S HN 0.355 nan 8.310 nan 0.000 0.552 218 G N -0.322 108.545 108.800 0.112 0.000 2.511 218 G HA2 0.086 4.049 3.960 0.006 0.000 0.217 218 G HA3 0.086 4.049 3.960 0.006 0.000 0.217 218 G C 1.055 176.032 174.900 0.129 0.000 1.133 218 G CA 0.268 45.441 45.100 0.121 0.000 0.792 218 G HN 0.540 nan 8.290 nan 0.000 0.539 219 L N -0.231 121.059 121.223 0.113 0.000 2.127 219 L HA 0.112 4.456 4.340 0.006 0.000 0.203 219 L C 2.632 179.593 176.870 0.152 0.000 1.080 219 L CA 1.120 56.025 54.840 0.108 0.000 0.768 219 L CB -0.321 41.785 42.059 0.079 0.000 0.924 219 L HN 0.282 nan 8.230 nan 0.000 0.444 220 E N 0.796 121.100 120.200 0.173 0.000 2.097 220 E HA -0.286 4.067 4.350 0.006 0.000 0.196 220 E C 2.166 178.983 176.600 0.361 0.000 1.000 220 E CA 1.506 58.062 56.400 0.259 0.000 0.804 220 E CB -0.007 29.838 29.700 0.240 0.000 0.740 220 E HN 0.442 nan 8.360 nan 0.000 0.454 221 A N 0.766 123.759 122.820 0.289 0.000 1.902 221 A HA -0.176 4.147 4.320 0.006 0.000 0.217 221 A C 2.177 179.914 177.584 0.255 0.000 1.181 221 A CA 1.634 53.872 52.037 0.334 0.000 0.623 221 A CB -0.411 18.811 19.000 0.371 0.000 0.818 221 A HN 0.303 nan 8.150 nan 0.000 0.443 222 M N -0.307 119.394 119.600 0.169 0.000 2.202 222 M HA -0.131 4.352 4.480 0.006 0.000 0.262 222 M C 2.411 178.740 176.300 0.049 0.000 1.063 222 M CA 1.497 56.821 55.300 0.040 0.000 1.097 222 M CB -1.504 31.122 32.600 0.044 0.000 1.382 222 M HN 0.513 nan 8.290 nan 0.000 0.413 223 A N 0.054 122.990 122.820 0.194 0.000 1.854 223 A HA -0.120 4.203 4.320 0.006 0.000 0.214 223 A C 2.197 180.019 177.584 0.398 0.000 1.192 223 A CA 1.124 53.349 52.037 0.314 0.000 0.611 223 A CB -0.932 18.297 19.000 0.381 0.000 0.832 223 A HN 0.382 nan 8.150 nan 0.000 0.442 224 L N 0.419 121.848 121.223 0.343 0.000 1.978 224 L HA -0.249 4.094 4.340 0.006 0.000 0.218 224 L C 2.409 179.160 176.870 -0.198 0.000 1.075 224 L CA 2.869 57.545 54.840 -0.272 0.000 0.767 224 L CB -0.664 41.157 42.059 -0.397 0.000 0.890 224 L HN 0.527 nan 8.230 nan 0.000 0.434 225 K N -0.837 119.363 120.400 -0.334 0.000 2.059 225 K HA -0.244 4.079 4.320 0.006 0.000 0.212 225 K C 2.115 178.498 176.600 -0.362 0.000 1.050 225 K CA 2.092 57.874 56.287 -0.841 0.000 0.927 225 K CB -0.315 31.186 32.500 -1.666 0.000 0.714 225 K HN 0.652 nan 8.250 nan 0.000 0.447 226 S N -0.462 115.153 115.700 -0.143 0.000 2.399 226 S HA -0.123 4.350 4.470 0.006 0.000 0.231 226 S C 1.913 176.658 174.600 0.242 0.000 1.022 226 S CA 1.686 59.917 58.200 0.053 0.000 0.983 226 S CB -0.660 62.609 63.200 0.114 0.000 0.803 226 S HN 0.358 nan 8.310 nan 0.000 0.480 227 T N 2.604 117.296 114.554 0.230 0.000 2.777 227 T HA 0.172 4.525 4.350 0.006 0.000 0.266 227 T C 1.762 176.590 174.700 0.214 0.000 1.040 227 T CA 1.415 63.695 62.100 0.301 0.000 1.141 227 T CB -0.354 68.748 68.868 0.390 0.000 0.868 227 T HN 0.406 nan 8.240 nan 0.000 0.444 228 I N 0.724 121.342 120.570 0.080 0.000 2.339 228 I HA -0.022 4.152 4.170 0.006 0.000 0.245 228 I C 1.493 177.624 176.117 0.024 0.000 1.096 228 I CA 0.733 62.052 61.300 0.032 0.000 1.408 228 I CB -0.168 37.729 38.000 -0.171 0.000 1.092 228 I HN 0.154 nan 8.210 nan 0.000 0.423 229 D N 2.472 122.873 120.400 0.001 0.000 2.662 229 D HA -0.046 4.597 4.640 0.006 0.000 0.228 229 D C 1.197 177.562 176.300 0.108 0.000 1.090 229 D CA 0.002 54.020 54.000 0.030 0.000 1.118 229 D CB 0.441 41.208 40.800 -0.054 0.000 1.129 229 D HN 0.091 nan 8.370 nan 0.000 0.472 230 L N 1.466 122.743 121.223 0.090 0.000 2.261 230 L HA -0.143 4.200 4.340 0.006 0.000 0.216 230 L C 2.577 179.543 176.870 0.159 0.000 1.114 230 L CA 1.419 56.300 54.840 0.068 0.000 0.777 230 L CB -0.809 41.147 42.059 -0.171 0.000 0.910 230 L HN 0.352 nan 8.230 nan 0.000 0.440 231 T N -6.275 108.357 114.554 0.130 0.000 3.122 231 T HA 0.056 4.410 4.350 0.006 0.000 0.250 231 T C 0.870 175.574 174.700 0.007 0.000 1.067 231 T CA -0.109 62.041 62.100 0.082 0.000 0.966 231 T CB -1.104 67.813 68.868 0.082 0.000 1.002 231 T HN 0.191 nan 8.240 nan 0.000 0.542 232 C N 4.098 123.413 119.300 0.024 0.000 2.977 232 C HA -0.108 4.355 4.460 0.006 0.000 0.252 232 C C 1.007 175.960 174.990 -0.061 0.000 1.310 232 C CA 0.709 59.700 59.018 -0.045 0.000 2.393 232 C CB -2.545 25.136 27.740 -0.100 0.000 1.512 232 C HN 0.963 nan 8.230 nan 0.000 0.453 233 N N -1.113 117.572 118.700 -0.025 0.000 2.381 233 N HA 0.071 4.814 4.740 0.006 0.000 0.257 233 N C -0.099 175.391 175.510 -0.034 0.000 1.409 233 N CA 0.307 53.349 53.050 -0.014 0.000 0.836 233 N CB 0.106 38.615 38.487 0.036 0.000 1.384 233 N HN 0.575 nan 8.380 nan 0.000 0.490 234 D N -0.084 120.269 120.400 -0.078 0.000 2.955 234 D HA -0.235 4.409 4.640 0.006 0.000 0.226 234 D C -1.115 175.099 176.300 -0.144 0.000 1.178 234 D CA 1.184 55.107 54.000 -0.128 0.000 0.808 234 D CB -1.408 39.280 40.800 -0.186 0.000 1.099 234 D HN 0.451 nan 8.370 nan 0.000 0.421 235 Y N -0.652 119.709 120.300 0.102 0.000 2.477 235 Y HA 0.470 5.025 4.550 0.008 0.000 0.347 235 Y C 0.289 176.258 175.900 0.115 0.000 0.981 235 Y CA -1.048 57.127 58.100 0.124 0.000 1.033 235 Y CB 1.385 39.900 38.460 0.092 0.000 1.245 235 Y HN -0.194 nan 8.280 nan 0.000 0.455 236 I N 3.045 123.799 120.570 0.307 0.000 2.355 236 I HA 0.304 4.477 4.170 0.006 0.000 0.288 236 I C 0.066 176.284 176.117 0.167 0.000 0.999 236 I CA -0.614 60.755 61.300 0.115 0.000 1.163 236 I CB 1.064 38.947 38.000 -0.195 0.000 1.316 236 I HN 0.616 nan 8.210 nan 0.000 0.454 237 S N 4.878 120.663 115.700 0.142 0.000 2.608 237 S HA 0.326 4.799 4.470 0.006 0.000 0.291 237 S C 1.120 175.589 174.600 -0.218 0.000 1.146 237 S CA -0.614 57.643 58.200 0.095 0.000 1.043 237 S CB 2.320 65.617 63.200 0.162 0.000 1.037 237 S HN 0.456 nan 8.310 nan 0.000 0.520 238 V N 2.282 121.837 119.914 -0.599 0.000 2.363 238 V HA -0.180 3.943 4.120 0.006 0.000 0.254 238 V C 1.680 177.305 176.094 -0.781 0.000 1.074 238 V CA 2.642 64.235 62.300 -1.178 0.000 1.069 238 V CB -1.139 30.047 31.823 -1.061 0.000 0.659 238 V HN 0.907 nan 8.190 nan 0.000 0.455 239 F N 1.265 120.697 119.950 -0.862 0.000 2.113 239 F HA -0.105 4.425 4.527 0.005 0.000 0.297 239 F C 2.336 177.946 175.800 -0.318 0.000 1.103 239 F CA 2.368 59.906 58.000 -0.770 0.000 1.248 239 F CB -0.342 38.329 39.000 -0.548 0.000 0.999 239 F HN 0.289 nan 8.300 nan 0.000 0.475 240 E N -0.421 119.739 120.200 -0.067 0.000 2.051 240 E HA -0.258 4.095 4.350 0.006 0.000 0.192 240 E C 2.129 178.671 176.600 -0.096 0.000 0.991 240 E CA 1.557 57.923 56.400 -0.056 0.000 0.799 240 E CB -0.620 29.111 29.700 0.052 0.000 0.748 240 E HN 0.490 nan 8.360 nan 0.000 0.449 241 F N 2.556 122.369 119.950 -0.228 0.000 2.091 241 F HA -0.261 4.269 4.527 0.005 0.000 0.299 241 F C 1.951 177.749 175.800 -0.003 0.000 1.103 241 F CA 2.127 60.070 58.000 -0.095 0.000 1.228 241 F CB -0.400 38.539 39.000 -0.102 0.000 0.984 241 F HN -0.071 nan 8.300 nan 0.000 0.477 242 D N 0.252 120.461 120.400 -0.317 0.000 2.104 242 D HA -0.230 4.413 4.640 0.006 0.000 0.194 242 D C 2.296 178.420 176.300 -0.294 0.000 0.994 242 D CA 2.151 55.963 54.000 -0.314 0.000 0.830 242 D CB -0.393 40.301 40.800 -0.176 0.000 0.959 242 D HN 0.448 nan 8.370 nan 0.000 0.452 243 I N -0.407 119.955 120.570 -0.346 0.000 2.208 243 I HA -0.227 3.946 4.170 0.006 0.000 0.245 243 I C 2.115 178.118 176.117 -0.191 0.000 1.097 243 I CA 0.767 61.883 61.300 -0.306 0.000 1.363 243 I CB -0.373 37.407 38.000 -0.366 0.000 1.051 243 I HN 0.077 nan 8.210 nan 0.000 0.413 244 F N 2.136 121.948 119.950 -0.230 0.000 2.026 244 F HA -0.325 4.206 4.527 0.006 0.000 0.296 244 F C 2.878 178.661 175.800 -0.028 0.000 1.133 244 F CA 2.534 60.496 58.000 -0.063 0.000 1.188 244 F CB -0.729 38.252 39.000 -0.032 0.000 0.968 244 F HN 0.128 nan 8.300 nan 0.000 0.476 245 T N -1.151 113.474 114.554 0.118 0.000 2.802 245 T HA -0.286 4.068 4.350 0.006 0.000 0.269 245 T C 2.125 176.817 174.700 -0.013 0.000 1.062 245 T CA 1.680 63.823 62.100 0.072 0.000 1.133 245 T CB -0.653 68.153 68.868 -0.104 0.000 0.852 245 T HN 0.361 nan 8.240 nan 0.000 0.485 246 R N 0.355 120.783 120.500 -0.120 0.000 2.062 246 R HA 0.223 4.566 4.340 0.006 0.000 0.226 246 R C 2.568 178.744 176.300 -0.206 0.000 1.125 246 R CA 0.828 56.849 56.100 -0.131 0.000 0.966 246 R CB -0.343 29.863 30.300 -0.157 0.000 0.861 246 R HN 0.408 nan 8.270 nan 0.000 0.433 247 L N -0.551 120.432 121.223 -0.400 0.000 2.083 247 L HA -0.130 4.214 4.340 0.006 0.000 0.209 247 L C 1.265 177.769 176.870 -0.609 0.000 1.083 247 L CA 1.221 55.675 54.840 -0.644 0.000 0.752 247 L CB -0.143 41.238 42.059 -1.129 0.000 0.899 247 L HN 0.137 nan 8.230 nan 0.000 0.433 248 F N -0.365 119.440 119.950 -0.241 0.000 2.641 248 F HA 0.119 4.650 4.527 0.007 0.000 0.302 248 F C 1.364 177.101 175.800 -0.104 0.000 1.098 248 F CA -0.904 56.960 58.000 -0.226 0.000 1.318 248 F CB -0.490 38.200 39.000 -0.517 0.000 1.035 248 F HN 0.144 nan 8.300 nan 0.000 0.551 249 Q N 2.417 122.253 119.800 0.059 0.000 2.539 249 Q HA 0.091 4.434 4.340 0.006 0.000 0.268 249 Q C -2.374 173.717 176.000 0.151 0.000 1.109 249 Q CA -1.493 54.385 55.803 0.124 0.000 0.968 249 Q CB -0.647 28.157 28.738 0.109 0.000 1.309 249 Q HN 0.047 nan 8.270 nan 0.000 0.497 250 P HA -0.121 nan 4.420 nan 0.000 0.274 250 P C -0.112 177.320 177.300 0.219 0.000 1.231 250 P CA -0.390 62.828 63.100 0.196 0.000 0.790 250 P CB 0.455 32.263 31.700 0.179 0.000 0.951 251 W N 3.478 124.855 121.300 0.128 0.000 2.350 251 W HA -0.213 4.451 4.660 0.006 0.000 0.289 251 W C 1.602 178.250 176.519 0.215 0.000 1.215 251 W CA 2.339 59.786 57.345 0.171 0.000 1.236 251 W CB -1.054 28.527 29.460 0.203 0.000 1.130 251 W HN 0.464 nan 8.180 nan 0.000 0.541 252 S N 1.152 117.045 115.700 0.323 0.000 2.378 252 S HA -0.287 4.187 4.470 0.006 0.000 0.229 252 S C 1.554 176.212 174.600 0.097 0.000 1.052 252 S CA 2.191 60.541 58.200 0.250 0.000 1.084 252 S CB -1.309 62.014 63.200 0.205 0.000 0.950 252 S HN 0.311 nan 8.310 nan 0.000 0.440 253 S N 1.092 116.780 115.700 -0.019 0.000 2.526 253 S HA 0.468 4.942 4.470 0.006 0.000 0.245 253 S C 0.826 175.254 174.600 -0.286 0.000 1.103 253 S CA -0.368 57.761 58.200 -0.119 0.000 1.095 253 S CB 0.216 63.427 63.200 0.019 0.000 0.826 253 S HN 0.273 nan 8.310 nan 0.000 0.468 254 L N 2.112 122.968 121.223 -0.612 0.000 2.013 254 L HA -0.219 4.124 4.340 0.006 0.000 0.239 254 L C 2.019 178.731 176.870 -0.263 0.000 1.100 254 L CA 2.191 56.733 54.840 -0.497 0.000 0.826 254 L CB -0.949 40.595 42.059 -0.858 0.000 0.921 254 L HN 0.551 nan 8.230 nan 0.000 0.445 255 L N -1.187 119.821 121.223 -0.359 0.000 2.131 255 L HA -0.204 4.139 4.340 0.006 0.000 0.210 255 L C 2.673 179.610 176.870 0.111 0.000 1.092 255 L CA 1.459 56.293 54.840 -0.010 0.000 0.759 255 L CB -0.599 41.449 42.059 -0.018 0.000 0.903 255 L HN 0.350 nan 8.230 nan 0.000 0.435 256 R N -0.051 120.444 120.500 -0.008 0.000 2.115 256 R HA -0.087 4.256 4.340 0.006 0.000 0.230 256 R C 2.047 178.388 176.300 0.069 0.000 1.111 256 R CA 1.112 57.232 56.100 0.034 0.000 0.976 256 R CB -0.367 29.945 30.300 0.020 0.000 0.870 256 R HN 0.466 nan 8.270 nan 0.000 0.445 257 N N 0.239 118.989 118.700 0.083 0.000 2.109 257 N HA -0.182 4.561 4.740 0.006 0.000 0.188 257 N C 1.417 176.959 175.510 0.055 0.000 1.034 257 N CA 1.045 54.144 53.050 0.082 0.000 0.846 257 N CB -0.506 38.036 38.487 0.092 0.000 1.010 257 N HN 0.286 nan 8.380 nan 0.000 0.425 258 W N 2.812 123.998 121.300 -0.190 0.000 2.318 258 W HA -0.203 4.459 4.660 0.003 0.000 0.313 258 W C 1.876 178.258 176.519 -0.227 0.000 1.221 258 W CA 1.637 58.695 57.345 -0.478 0.000 1.266 258 W CB -0.902 28.091 29.460 -0.778 0.000 1.150 258 W HN 0.062 nan 8.180 nan 0.000 0.496 259 N N -0.353 118.190 118.700 -0.262 0.000 2.061 259 N HA -0.205 4.538 4.740 0.006 0.000 0.193 259 N C 1.826 177.171 175.510 -0.275 0.000 1.030 259 N CA 2.700 55.494 53.050 -0.426 0.000 0.856 259 N CB -0.604 37.784 38.487 -0.165 0.000 1.023 259 N HN 0.089 nan 8.380 nan 0.000 0.424 260 S N -0.632 115.002 115.700 -0.110 0.000 2.496 260 S HA 0.148 4.622 4.470 0.006 0.000 0.224 260 S C 1.421 176.038 174.600 0.028 0.000 0.996 260 S CA 0.410 58.603 58.200 -0.011 0.000 0.927 260 S CB 0.233 63.487 63.200 0.090 0.000 0.774 260 S HN 0.262 nan 8.310 nan 0.000 0.524 261 L N -0.329 120.862 121.223 -0.054 0.000 2.693 261 L HA 0.426 4.769 4.340 0.006 0.000 0.235 261 L C 1.608 178.520 176.870 0.070 0.000 1.127 261 L CA 0.344 55.179 54.840 -0.008 0.000 0.914 261 L CB 0.179 42.130 42.059 -0.181 0.000 1.193 261 L HN 0.336 nan 8.230 nan 0.000 0.502 262 A N -1.383 121.342 122.820 -0.159 0.000 1.704 262 A HA 0.147 4.470 4.320 0.006 0.000 0.205 262 A C 1.619 179.026 177.584 -0.295 0.000 1.837 262 A CA 0.233 52.076 52.037 -0.323 0.000 1.364 262 A CB 0.032 18.543 19.000 -0.815 0.000 1.377 262 A HN -0.083 nan 8.150 nan 0.000 0.390 263 V N 1.494 121.055 119.914 -0.589 0.000 2.427 263 V HA -0.097 4.026 4.120 0.006 0.000 0.248 263 V C 2.124 178.096 176.094 -0.204 0.000 1.051 263 V CA 2.346 64.356 62.300 -0.484 0.000 1.048 263 V CB -0.752 30.633 31.823 -0.731 0.000 0.666 263 V HN 0.794 nan 8.190 nan 0.000 0.456 264 T N -3.723 110.749 114.554 -0.136 0.000 3.231 264 T HA 0.184 4.538 4.350 0.006 0.000 0.292 264 T C 0.181 174.888 174.700 0.012 0.000 1.001 264 T CA -0.238 61.826 62.100 -0.059 0.000 0.920 264 T CB -0.208 68.615 68.868 -0.075 0.000 1.140 264 T HN 0.395 nan 8.240 nan 0.000 0.525 265 H N 2.928 121.989 119.070 -0.014 0.000 2.685 265 H HA 0.358 4.917 4.556 0.005 0.000 0.307 265 H C -1.991 173.352 175.328 0.026 0.000 1.017 265 H CA -2.422 53.660 56.048 0.057 0.000 1.237 265 H CB 2.384 32.253 29.762 0.179 0.000 1.409 265 H HN -0.045 nan 8.280 nan 0.000 0.488 266 P HA -0.139 nan 4.420 nan 0.000 0.219 266 P C 1.285 178.614 177.300 0.048 0.000 1.144 266 P CA 1.350 64.513 63.100 0.105 0.000 0.806 266 P CB 0.093 31.808 31.700 0.025 0.000 0.771 267 G N -1.431 107.492 108.800 0.205 0.000 2.430 267 G HA2 -0.198 3.765 3.960 0.006 0.000 0.216 267 G HA3 -0.198 3.765 3.960 0.006 0.000 0.216 267 G C 0.335 174.549 174.900 -1.143 0.000 1.146 267 G CA -0.156 44.752 45.100 -0.320 0.000 0.793 267 G HN 0.266 nan 8.290 nan 0.000 0.537 268 Y N 2.044 121.572 120.300 -1.287 0.000 2.650 268 Y HA 0.340 4.892 4.550 0.005 0.000 0.331 268 Y C -0.083 175.554 175.900 -0.439 0.000 1.165 268 Y CA -0.678 56.774 58.100 -1.080 0.000 1.473 268 Y CB 0.325 38.519 38.460 -0.444 0.000 1.224 268 Y HN -0.107 nan 8.280 nan 0.000 0.533 269 M N 7.708 126.586 119.600 -1.202 0.000 2.072 269 M HA 0.357 4.841 4.480 0.006 0.000 0.331 269 M C 0.802 176.581 176.300 -0.867 0.000 1.004 269 M CA -0.655 54.168 55.300 -0.795 0.000 0.952 269 M CB 0.494 32.868 32.600 -0.376 0.000 1.511 269 M HN 0.876 nan 8.290 nan 0.000 0.422 270 A N 3.765 126.209 122.820 -0.626 0.000 3.102 270 A HA -0.088 4.236 4.320 0.006 0.000 0.189 270 A C 0.236 177.845 177.584 0.043 0.000 0.842 270 A CA 1.485 53.475 52.037 -0.078 0.000 1.137 270 A CB -0.642 18.531 19.000 0.288 0.000 0.746 270 A HN 0.637 nan 8.150 nan 0.000 0.537 271 F N 0.412 120.372 119.950 0.016 0.000 2.573 271 F HA 0.479 5.009 4.527 0.006 0.000 0.349 271 F C 0.003 175.832 175.800 0.048 0.000 1.213 271 F CA 0.109 58.151 58.000 0.068 0.000 1.300 271 F CB -0.388 38.667 39.000 0.092 0.000 1.661 271 F HN 0.087 nan 8.300 nan 0.000 0.616 272 L N 0.526 121.824 121.223 0.125 0.000 2.330 272 L HA 0.604 4.948 4.340 0.006 0.000 0.271 272 L C 0.601 177.531 176.870 0.101 0.000 1.013 272 L CA -0.806 54.090 54.840 0.093 0.000 0.816 272 L CB 2.299 44.372 42.059 0.025 0.000 1.287 272 L HN 0.326 nan 8.230 nan 0.000 0.435 273 T N -2.560 112.059 114.554 0.108 0.000 2.937 273 T HA 0.194 4.547 4.350 0.006 0.000 0.283 273 T C 0.891 175.679 174.700 0.148 0.000 1.012 273 T CA -0.234 61.948 62.100 0.136 0.000 0.997 273 T CB 0.801 69.758 68.868 0.148 0.000 1.136 273 T HN 0.488 nan 8.240 nan 0.000 0.551 274 Y N 1.000 121.340 120.300 0.066 0.000 2.128 274 Y HA -0.163 4.390 4.550 0.006 0.000 0.284 274 Y C 2.161 178.096 175.900 0.058 0.000 1.154 274 Y CA 2.504 60.643 58.100 0.065 0.000 1.149 274 Y CB -0.574 37.922 38.460 0.059 0.000 0.976 274 Y HN 0.727 nan 8.280 nan 0.000 0.505 275 D N 0.123 120.716 120.400 0.321 0.000 2.092 275 D HA -0.211 4.433 4.640 0.006 0.000 0.193 275 D C 1.971 178.325 176.300 0.091 0.000 0.994 275 D CA 1.950 56.075 54.000 0.208 0.000 0.828 275 D CB -0.426 40.469 40.800 0.158 0.000 0.963 275 D HN 0.582 nan 8.370 nan 0.000 0.450 276 E N 0.455 120.701 120.200 0.077 0.000 2.118 276 E HA -0.134 4.220 4.350 0.006 0.000 0.195 276 E C 2.353 178.957 176.600 0.006 0.000 0.992 276 E CA 0.677 57.101 56.400 0.040 0.000 0.804 276 E CB 0.047 29.776 29.700 0.049 0.000 0.741 276 E HN 0.137 nan 8.360 nan 0.000 0.458 277 V N 1.505 121.408 119.914 -0.018 0.000 2.358 277 V HA -0.252 3.872 4.120 0.006 0.000 0.246 277 V C 2.372 178.434 176.094 -0.054 0.000 1.047 277 V CA 1.850 64.123 62.300 -0.046 0.000 1.035 277 V CB -0.452 31.319 31.823 -0.087 0.000 0.658 277 V HN 0.193 nan 8.190 nan 0.000 0.452 278 K N 0.506 120.853 120.400 -0.089 0.000 2.025 278 K HA -0.128 4.196 4.320 0.006 0.000 0.207 278 K C 2.282 178.872 176.600 -0.016 0.000 1.049 278 K CA 1.424 57.677 56.287 -0.057 0.000 0.933 278 K CB -0.397 32.079 32.500 -0.040 0.000 0.714 278 K HN 0.372 nan 8.250 nan 0.000 0.438 279 A N 1.867 124.684 122.820 -0.004 0.000 1.892 279 A HA -0.256 4.067 4.320 0.006 0.000 0.218 279 A C 2.195 179.757 177.584 -0.036 0.000 1.188 279 A CA 2.017 54.049 52.037 -0.008 0.000 0.631 279 A CB -0.700 18.303 19.000 0.005 0.000 0.822 279 A HN 0.475 nan 8.150 nan 0.000 0.447 280 R N -0.544 119.934 120.500 -0.036 0.000 2.062 280 R HA 0.039 4.382 4.340 0.006 0.000 0.231 280 R C 1.915 178.164 176.300 -0.085 0.000 1.136 280 R CA 1.327 57.391 56.100 -0.061 0.000 0.948 280 R CB -0.400 29.883 30.300 -0.030 0.000 0.845 280 R HN 0.477 nan 8.270 nan 0.000 0.430 281 L N 1.262 122.481 121.223 -0.007 0.000 2.450 281 L HA -0.132 4.211 4.340 0.006 0.000 0.224 281 L C 2.098 178.966 176.870 -0.003 0.000 1.149 281 L CA 0.712 55.589 54.840 0.063 0.000 0.816 281 L CB -0.281 41.855 42.059 0.129 0.000 0.932 281 L HN 0.406 nan 8.230 nan 0.000 0.449 282 Q N 0.614 120.380 119.800 -0.057 0.000 2.364 282 Q HA -0.201 4.143 4.340 0.006 0.000 0.209 282 Q C 1.960 177.891 176.000 -0.115 0.000 0.977 282 Q CA 1.173 56.945 55.803 -0.051 0.000 0.885 282 Q CB -0.012 28.703 28.738 -0.039 0.000 0.941 282 Q HN 0.671 nan 8.270 nan 0.000 0.464 283 K N -1.365 118.848 120.400 -0.312 0.000 2.432 283 K HA -0.015 4.308 4.320 0.006 0.000 0.196 283 K C 0.576 176.940 176.600 -0.394 0.000 1.038 283 K CA 0.649 56.678 56.287 -0.431 0.000 0.986 283 K CB 0.136 32.254 32.500 -0.637 0.000 0.782 283 K HN 0.001 nan 8.250 nan 0.000 0.485 284 F N 0.946 120.932 119.950 0.060 0.000 2.688 284 F HA 0.320 4.850 4.527 0.005 0.000 0.310 284 F C 1.402 177.264 175.800 0.104 0.000 1.098 284 F CA -1.792 56.259 58.000 0.084 0.000 1.228 284 F CB -0.271 38.789 39.000 0.099 0.000 1.042 284 F HN -0.105 nan 8.300 nan 0.000 0.557 285 I N 0.157 120.834 120.570 0.179 0.000 2.367 285 I HA -0.390 3.783 4.170 0.006 0.000 0.260 285 I C 0.800 177.037 176.117 0.199 0.000 1.078 285 I CA 2.034 63.421 61.300 0.146 0.000 1.388 285 I CB 0.046 38.109 38.000 0.106 0.000 1.067 285 I HN 0.257 nan 8.210 nan 0.000 0.450 286 H N 0.535 119.675 119.070 0.116 0.000 2.825 286 H HA 0.263 4.823 4.556 0.005 0.000 0.226 286 H C -0.567 174.839 175.328 0.129 0.000 1.414 286 H CA -0.349 55.758 56.048 0.099 0.000 1.198 286 H CB 0.269 30.070 29.762 0.065 0.000 2.013 286 H HN 0.119 nan 8.280 nan 0.000 0.530 287 K N 2.457 123.016 120.400 0.264 0.000 3.122 287 K HA 0.215 4.539 4.320 0.006 0.000 0.193 287 K C -2.787 173.981 176.600 0.281 0.000 1.141 287 K CA -1.847 54.602 56.287 0.271 0.000 0.975 287 K CB 0.687 33.358 32.500 0.286 0.000 1.173 287 K HN 0.264 nan 8.250 nan 0.000 0.546 288 P HA -0.155 nan 4.420 nan 0.000 0.258 288 P C 0.648 178.004 177.300 0.094 0.000 1.136 288 P CA 1.554 64.721 63.100 0.112 0.000 0.761 288 P CB 0.347 32.079 31.700 0.053 0.000 0.724 289 G N 2.286 111.128 108.800 0.069 0.000 2.481 289 G HA2 -0.198 3.765 3.960 0.006 0.000 0.200 289 G HA3 -0.198 3.765 3.960 0.006 0.000 0.200 289 G C 0.196 175.202 174.900 0.177 0.000 1.012 289 G CA -0.081 44.944 45.100 -0.126 0.000 0.676 289 G HN 0.603 nan 8.290 nan 0.000 0.488 290 S N 1.529 117.411 115.700 0.304 0.000 2.546 290 S HA 0.514 4.987 4.470 0.006 0.000 0.290 290 S C -0.287 174.564 174.600 0.418 0.000 1.262 290 S CA 0.893 59.288 58.200 0.326 0.000 1.083 290 S CB -0.107 63.258 63.200 0.273 0.000 0.859 290 S HN 1.291 nan 8.310 nan 0.000 0.495 291 Y N 0.856 121.324 120.300 0.281 0.000 2.581 291 Y HA 0.800 5.353 4.550 0.006 0.000 0.337 291 Y C -1.051 174.997 175.900 0.247 0.000 1.108 291 Y CA -1.762 56.520 58.100 0.303 0.000 1.033 291 Y CB 0.927 39.612 38.460 0.374 0.000 1.318 291 Y HN 0.560 nan 8.280 nan 0.000 0.459 292 I N 0.615 121.351 120.570 0.276 0.000 2.802 292 I HA 0.869 5.042 4.170 0.006 0.000 0.298 292 I C -1.777 174.498 176.117 0.265 0.000 1.176 292 I CA -1.244 60.129 61.300 0.120 0.000 1.025 292 I CB 2.581 40.574 38.000 -0.011 0.000 1.243 292 I HN 0.641 nan 8.210 nan 0.000 0.424 293 F N 2.299 122.253 119.950 0.007 0.000 2.577 293 F HA 0.937 5.468 4.527 0.006 0.000 0.318 293 F C -0.218 175.656 175.800 0.123 0.000 1.065 293 F CA -0.870 57.150 58.000 0.034 0.000 0.929 293 F CB 1.399 40.331 39.000 -0.115 0.000 1.237 293 F HN 0.886 nan 8.300 nan 0.000 0.468 294 R N 0.907 121.654 120.500 0.411 0.000 2.870 294 R HA 0.777 5.121 4.340 0.006 0.000 0.262 294 R C -2.087 174.426 176.300 0.355 0.000 1.112 294 R CA -1.124 55.169 56.100 0.323 0.000 0.976 294 R CB 0.813 31.163 30.300 0.082 0.000 1.261 294 R HN 0.562 nan 8.270 nan 0.000 0.453 295 L N 1.127 122.391 121.223 0.068 0.000 2.371 295 L HA 0.361 4.704 4.340 0.006 0.000 0.272 295 L C 0.338 177.179 176.870 -0.049 0.000 1.124 295 L CA 0.354 55.086 54.840 -0.180 0.000 0.816 295 L CB 1.607 43.526 42.059 -0.234 0.000 1.129 295 L HN 0.732 nan 8.230 nan 0.000 0.448 296 S N 1.331 116.980 115.700 -0.084 0.000 2.592 296 S HA 0.075 4.548 4.470 0.006 0.000 0.271 296 S C 1.003 175.635 174.600 0.054 0.000 1.326 296 S CA -0.489 57.721 58.200 0.017 0.000 1.024 296 S CB 0.813 64.018 63.200 0.009 0.000 0.921 296 S HN 0.827 nan 8.310 nan 0.000 0.527 297 C N 2.695 122.046 119.300 0.084 0.000 2.518 297 C HA 0.121 4.584 4.460 0.006 0.000 0.283 297 C C 2.769 177.803 174.990 0.074 0.000 1.351 297 C CA 1.193 60.257 59.018 0.077 0.000 1.745 297 C CB -1.501 26.280 27.740 0.068 0.000 2.107 297 C HN 1.058 nan 8.230 nan 0.000 0.502 298 T N -1.688 112.910 114.554 0.074 0.000 2.976 298 T HA 0.081 4.434 4.350 0.006 0.000 0.257 298 T C 1.215 175.960 174.700 0.075 0.000 1.051 298 T CA 0.473 62.617 62.100 0.073 0.000 1.141 298 T CB -0.334 68.572 68.868 0.062 0.000 0.881 298 T HN 0.483 nan 8.240 nan 0.000 0.461 299 R N 1.669 122.208 120.500 0.066 0.000 4.017 299 R HA 0.425 4.769 4.340 0.006 0.000 0.272 299 R C -0.387 175.919 176.300 0.010 0.000 1.516 299 R CA -0.323 55.810 56.100 0.055 0.000 1.519 299 R CB -0.291 30.054 30.300 0.076 0.000 1.422 299 R HN 0.394 nan 8.270 nan 0.000 0.719 300 L N 0.789 122.030 121.223 0.030 0.000 2.653 300 L HA -0.159 4.184 4.340 0.006 0.000 0.288 300 L C 1.280 178.084 176.870 -0.110 0.000 1.243 300 L CA 1.419 56.252 54.840 -0.012 0.000 0.906 300 L CB 0.303 42.411 42.059 0.082 0.000 1.154 300 L HN 0.875 nan 8.230 nan 0.000 0.498 301 G N 2.406 111.069 108.800 -0.227 0.000 2.176 301 G HA2 -0.201 3.762 3.960 0.006 0.000 0.232 301 G HA3 -0.201 3.762 3.960 0.006 0.000 0.232 301 G C -0.002 174.683 174.900 -0.359 0.000 0.986 301 G CA -0.123 44.800 45.100 -0.296 0.000 0.643 301 G HN 0.584 nan 8.290 nan 0.000 0.522 302 Q N -1.531 118.051 119.800 -0.363 0.000 2.451 302 Q HA 0.590 4.933 4.340 0.006 0.000 0.281 302 Q C -0.733 174.989 176.000 -0.463 0.000 1.099 302 Q CA -1.074 54.506 55.803 -0.370 0.000 0.806 302 Q CB 1.618 30.256 28.738 -0.167 0.000 1.419 302 Q HN 0.292 nan 8.270 nan 0.000 0.427 303 W N 0.335 121.542 121.300 -0.156 0.000 2.215 303 W HA 0.554 5.217 4.660 0.005 0.000 0.342 303 W C 0.019 176.491 176.519 -0.078 0.000 1.237 303 W CA -0.408 56.866 57.345 -0.119 0.000 1.283 303 W CB 0.942 30.298 29.460 -0.174 0.000 1.131 303 W HN 0.607 nan 8.180 nan 0.000 0.606 304 A N 3.672 126.682 122.820 0.316 0.000 2.943 304 A HA 0.450 4.773 4.320 0.006 0.000 0.327 304 A C -0.628 177.076 177.584 0.200 0.000 1.141 304 A CA -0.638 51.519 52.037 0.199 0.000 0.773 304 A CB -0.400 18.700 19.000 0.167 0.000 1.143 304 A HN 0.586 nan 8.150 nan 0.000 0.463 305 I N 1.298 121.943 120.570 0.124 0.000 2.813 305 I HA 0.261 4.435 4.170 0.006 0.000 0.287 305 I C 1.074 177.298 176.117 0.179 0.000 1.196 305 I CA 0.606 61.960 61.300 0.091 0.000 1.421 305 I CB 1.098 38.997 38.000 -0.169 0.000 1.365 305 I HN 0.559 nan 8.210 nan 0.000 0.591 306 G N 5.847 114.801 108.800 0.257 0.000 2.644 306 G HA2 0.579 4.543 3.960 0.006 0.000 0.300 306 G HA3 0.579 4.543 3.960 0.006 0.000 0.300 306 G C -1.311 173.875 174.900 0.476 0.000 1.395 306 G CA -0.258 45.011 45.100 0.281 0.000 0.964 306 G HN 0.548 nan 8.290 nan 0.000 0.511 307 Y N 0.304 120.729 120.300 0.207 0.000 2.638 307 Y HA 0.794 5.347 4.550 0.005 0.000 0.339 307 Y C -1.325 174.676 175.900 0.169 0.000 1.084 307 Y CA -2.500 55.760 58.100 0.266 0.000 1.068 307 Y CB 1.272 39.945 38.460 0.354 0.000 1.294 307 Y HN 0.333 nan 8.280 nan 0.000 0.480 308 V N 2.836 122.806 119.914 0.093 0.000 2.334 308 V HA 0.388 4.511 4.120 0.006 0.000 0.281 308 V C -0.055 175.981 176.094 -0.096 0.000 1.016 308 V CA -0.460 61.808 62.300 -0.052 0.000 0.832 308 V CB 0.967 32.844 31.823 0.090 0.000 0.999 308 V HN 0.992 nan 8.190 nan 0.000 0.439 309 T N 2.379 116.788 114.554 -0.242 0.000 2.918 309 T HA 0.394 4.747 4.350 0.006 0.000 0.302 309 T C 1.558 176.203 174.700 -0.093 0.000 1.045 309 T CA 0.100 62.116 62.100 -0.140 0.000 1.114 309 T CB 1.504 70.260 68.868 -0.186 0.000 0.965 309 T HN 0.806 nan 8.240 nan 0.000 0.540 310 A N 2.250 125.063 122.820 -0.013 0.000 2.009 310 A HA -0.190 4.133 4.320 0.006 0.000 0.222 310 A C 1.529 179.063 177.584 -0.083 0.000 1.175 310 A CA 2.013 54.033 52.037 -0.028 0.000 0.651 310 A CB -1.169 17.834 19.000 0.005 0.000 0.815 310 A HN 1.027 nan 8.150 nan 0.000 0.459 311 D N -2.143 118.195 120.400 -0.103 0.000 2.538 311 D HA 0.400 5.044 4.640 0.006 0.000 0.234 311 D C 0.846 176.967 176.300 -0.297 0.000 1.191 311 D CA 0.381 54.309 54.000 -0.119 0.000 0.828 311 D CB -0.815 39.961 40.800 -0.040 0.000 0.981 311 D HN 0.618 nan 8.370 nan 0.000 0.490 312 G N 0.306 108.741 108.800 -0.608 0.000 2.338 312 G HA2 -0.332 3.631 3.960 0.006 0.000 0.296 312 G HA3 -0.332 3.631 3.960 0.006 0.000 0.296 312 G C -0.331 174.390 174.900 -0.299 0.000 1.040 312 G CA -0.106 44.470 45.100 -0.872 0.000 1.004 312 G HN 0.522 nan 8.290 nan 0.000 0.509 313 N N -1.273 117.300 118.700 -0.210 0.000 2.265 313 N HA 0.709 5.453 4.740 0.006 0.000 0.300 313 N C -0.178 175.232 175.510 -0.166 0.000 1.148 313 N CA -0.785 52.182 53.050 -0.138 0.000 0.772 313 N CB 1.286 39.703 38.487 -0.117 0.000 1.434 313 N HN 0.131 nan 8.380 nan 0.000 0.481 314 I N 2.780 123.285 120.570 -0.109 0.000 2.330 314 I HA 0.321 4.495 4.170 0.006 0.000 0.286 314 I C -0.614 175.442 176.117 -0.101 0.000 1.025 314 I CA -0.330 60.907 61.300 -0.107 0.000 1.197 314 I CB 0.359 38.340 38.000 -0.032 0.000 1.358 314 I HN 0.232 nan 8.210 nan 0.000 0.467 315 L N 6.107 127.211 121.223 -0.200 0.000 2.304 315 L HA 0.605 4.948 4.340 0.006 0.000 0.268 315 L C -0.395 176.614 176.870 0.232 0.000 1.010 315 L CA -0.810 54.022 54.840 -0.014 0.000 0.813 315 L CB 1.486 43.504 42.059 -0.068 0.000 1.315 315 L HN 0.488 nan 8.230 nan 0.000 0.445 316 Q N 0.580 120.545 119.800 0.274 0.000 2.269 316 Q HA 0.406 4.749 4.340 0.006 0.000 0.263 316 Q C -1.472 174.667 176.000 0.233 0.000 0.983 316 Q CA -0.463 55.488 55.803 0.247 0.000 0.777 316 Q CB 2.593 31.378 28.738 0.078 0.000 1.273 316 Q HN 0.543 nan 8.270 nan 0.000 0.440 317 T N 2.469 117.125 114.554 0.171 0.000 2.888 317 T HA 0.575 4.928 4.350 0.006 0.000 0.284 317 T C -0.050 174.683 174.700 0.055 0.000 1.017 317 T CA -0.480 61.680 62.100 0.099 0.000 1.022 317 T CB 0.857 69.740 68.868 0.024 0.000 1.013 317 T HN 0.387 nan 8.240 nan 0.000 0.465 318 I N 3.864 124.448 120.570 0.023 0.000 2.388 318 I HA 0.268 4.441 4.170 0.006 0.000 0.281 318 I C -2.314 173.601 176.117 -0.337 0.000 1.046 318 I CA -2.467 58.776 61.300 -0.094 0.000 1.187 318 I CB 1.297 39.258 38.000 -0.065 0.000 1.351 318 I HN 0.308 nan 8.210 nan 0.000 0.472 319 P HA -0.107 nan 4.420 nan 0.000 0.257 319 P C -0.898 176.176 177.300 -0.377 0.000 1.153 319 P CA 0.991 63.969 63.100 -0.203 0.000 0.762 319 P CB 0.119 31.757 31.700 -0.102 0.000 0.743 320 H N 2.790 121.873 119.070 0.022 0.000 2.771 320 H HA 0.257 4.816 4.556 0.006 0.000 0.361 320 H C 0.724 176.060 175.328 0.013 0.000 1.108 320 H CA -0.617 55.442 56.048 0.018 0.000 1.201 320 H CB 1.570 31.340 29.762 0.015 0.000 1.681 320 H HN 0.474 nan 8.280 nan 0.000 0.534 321 N N 1.014 119.801 118.700 0.146 0.000 2.828 321 N HA -0.207 4.536 4.740 0.006 0.000 0.248 321 N C -0.724 174.820 175.510 0.056 0.000 1.044 321 N CA 1.196 54.296 53.050 0.082 0.000 0.851 321 N CB -0.463 38.065 38.487 0.069 0.000 1.136 321 N HN 0.657 nan 8.380 nan 0.000 0.572 322 K N -1.113 119.316 120.400 0.050 0.000 2.575 322 K HA 0.377 4.700 4.320 0.006 0.000 0.255 322 K C -3.355 173.257 176.600 0.021 0.000 0.953 322 K CA -1.483 54.822 56.287 0.031 0.000 0.840 322 K CB 2.353 34.865 32.500 0.020 0.000 1.303 322 K HN -0.251 nan 8.250 nan 0.000 0.438 323 P HA -0.038 nan 4.420 nan 0.000 0.271 323 P C 0.875 178.160 177.300 -0.024 0.000 1.218 323 P CA -0.640 62.483 63.100 0.037 0.000 0.780 323 P CB 0.827 32.582 31.700 0.091 0.000 0.901 324 L N 2.844 124.000 121.223 -0.113 0.000 2.089 324 L HA -0.221 4.122 4.340 0.006 0.000 0.213 324 L C 2.124 178.811 176.870 -0.306 0.000 1.079 324 L CA 1.882 56.495 54.840 -0.379 0.000 0.758 324 L CB -1.542 39.957 42.059 -0.933 0.000 0.891 324 L HN 0.205 nan 8.230 nan 0.000 0.433 325 F N -0.007 119.777 119.950 -0.277 0.000 2.087 325 F HA -0.300 4.231 4.527 0.005 0.000 0.299 325 F C 2.747 178.447 175.800 -0.167 0.000 1.100 325 F CA 2.091 59.965 58.000 -0.210 0.000 1.226 325 F CB -0.878 38.051 39.000 -0.118 0.000 0.983 325 F HN 0.303 nan 8.300 nan 0.000 0.479 326 Q N -0.037 119.821 119.800 0.096 0.000 2.049 326 Q HA -0.017 4.327 4.340 0.006 0.000 0.198 326 Q C 2.271 178.270 176.000 -0.001 0.000 0.971 326 Q CA 1.788 57.605 55.803 0.024 0.000 0.833 326 Q CB -0.724 28.025 28.738 0.018 0.000 0.896 326 Q HN 0.304 nan 8.270 nan 0.000 0.434 327 A N 0.530 123.325 122.820 -0.042 0.000 1.884 327 A HA -0.230 4.093 4.320 0.006 0.000 0.219 327 A C 2.146 179.732 177.584 0.003 0.000 1.197 327 A CA 1.852 53.870 52.037 -0.032 0.000 0.637 327 A CB -1.099 17.825 19.000 -0.127 0.000 0.827 327 A HN 0.465 nan 8.150 nan 0.000 0.450 328 L N -0.442 120.674 121.223 -0.179 0.000 2.012 328 L HA -0.218 4.125 4.340 0.006 0.000 0.210 328 L C 2.503 179.404 176.870 0.051 0.000 1.073 328 L CA 1.052 55.775 54.840 -0.195 0.000 0.748 328 L CB -0.606 41.250 42.059 -0.337 0.000 0.891 328 L HN 0.359 nan 8.230 nan 0.000 0.431 329 I N -0.099 120.497 120.570 0.043 0.000 2.226 329 I HA -0.274 3.899 4.170 0.006 0.000 0.245 329 I C 2.199 178.394 176.117 0.130 0.000 1.100 329 I CA 1.606 62.949 61.300 0.072 0.000 1.374 329 I CB -1.150 36.861 38.000 0.019 0.000 1.057 329 I HN 0.339 nan 8.210 nan 0.000 0.413 330 D N 0.890 121.348 120.400 0.098 0.000 2.091 330 D HA -0.088 4.556 4.640 0.006 0.000 0.199 330 D C 2.262 178.605 176.300 0.072 0.000 0.980 330 D CA 1.547 55.593 54.000 0.077 0.000 0.831 330 D CB -0.549 40.281 40.800 0.049 0.000 0.987 330 D HN 0.336 nan 8.370 nan 0.000 0.460 331 G N 0.766 109.635 108.800 0.114 0.000 2.513 331 G HA2 -0.323 3.641 3.960 0.006 0.000 0.219 331 G HA3 -0.323 3.641 3.960 0.006 0.000 0.219 331 G C 1.521 176.347 174.900 -0.123 0.000 1.160 331 G CA 0.742 45.759 45.100 -0.137 0.000 0.767 331 G HN 0.270 nan 8.290 nan 0.000 0.571 332 F N 1.438 121.370 119.950 -0.029 0.000 2.134 332 F HA -0.009 4.521 4.527 0.006 0.000 0.299 332 F C 2.890 178.619 175.800 -0.118 0.000 1.097 332 F CA 1.707 59.666 58.000 -0.069 0.000 1.264 332 F CB -0.147 38.852 39.000 -0.003 0.000 1.001 332 F HN 0.009 nan 8.300 nan 0.000 0.479 333 R N 0.329 120.827 120.500 -0.004 0.000 2.091 333 R HA -0.164 4.180 4.340 0.006 0.000 0.238 333 R C 1.771 177.899 176.300 -0.287 0.000 1.136 333 R CA 1.914 57.948 56.100 -0.110 0.000 0.959 333 R CB -0.470 29.845 30.300 0.025 0.000 0.856 333 R HN 0.429 nan 8.270 nan 0.000 0.437 334 E N -0.583 119.444 120.200 -0.289 0.000 2.476 334 E HA 0.070 4.424 4.350 0.006 0.000 0.191 334 E C 0.286 176.332 176.600 -0.923 0.000 1.064 334 E CA 0.258 56.400 56.400 -0.429 0.000 0.866 334 E CB 0.629 30.230 29.700 -0.165 0.000 0.952 334 E HN 0.523 nan 8.360 nan 0.000 0.492 335 G N 0.812 109.122 108.800 -0.817 0.000 2.225 335 G HA2 -0.268 3.696 3.960 0.006 0.000 0.264 335 G HA3 -0.268 3.696 3.960 0.006 0.000 0.264 335 G C 0.179 174.528 174.900 -0.918 0.000 1.060 335 G CA 0.181 44.772 45.100 -0.848 0.000 0.833 335 G HN 0.306 nan 8.290 nan 0.000 0.498 336 F N -1.862 117.842 119.950 -0.410 0.000 2.747 336 F HA 0.393 4.923 4.527 0.005 0.000 0.305 336 F C 0.695 176.263 175.800 -0.388 0.000 1.065 336 F CA -0.715 57.032 58.000 -0.423 0.000 1.230 336 F CB 0.396 38.935 39.000 -0.768 0.000 1.027 336 F HN 0.168 nan 8.300 nan 0.000 0.607 337 Y N 1.254 121.456 120.300 -0.164 0.000 2.747 337 Y HA 0.472 5.026 4.550 0.006 0.000 0.362 337 Y C 0.612 176.506 175.900 -0.009 0.000 1.026 337 Y CA -1.232 56.562 58.100 -0.512 0.000 1.135 337 Y CB -0.136 37.845 38.460 -0.797 0.000 1.175 337 Y HN -0.041 nan 8.280 nan 0.000 0.643 338 L N -0.358 120.989 121.223 0.205 0.000 2.433 338 L HA 0.255 4.599 4.340 0.006 0.000 0.200 338 L C -0.318 176.708 176.870 0.260 0.000 1.059 338 L CA 0.509 55.358 54.840 0.016 0.000 0.835 338 L CB 0.281 41.775 42.059 -0.943 0.000 1.076 338 L HN 0.124 nan 8.230 nan 0.000 0.481 339 F N 1.832 122.027 119.950 0.407 0.000 2.359 339 F HA 0.347 4.877 4.527 0.005 0.000 0.370 339 F C -2.217 173.454 175.800 -0.215 0.000 1.077 339 F CA -3.963 54.093 58.000 0.093 0.000 1.136 339 F CB -0.208 38.779 39.000 -0.022 0.000 1.387 339 F HN -0.181 nan 8.300 nan 0.000 0.468 340 P HA -0.028 nan 4.420 nan 0.000 0.258 340 P C 0.001 177.148 177.300 -0.255 0.000 1.214 340 P CA 0.563 63.368 63.100 -0.491 0.000 0.872 340 P CB 0.443 32.131 31.700 -0.020 0.000 0.890 341 D N 3.633 123.874 120.400 -0.265 0.000 2.705 341 D HA -0.186 4.457 4.640 0.006 0.000 0.240 341 D C 1.236 177.351 176.300 -0.308 0.000 1.137 341 D CA 2.034 55.984 54.000 -0.083 0.000 0.677 341 D CB -1.406 39.385 40.800 -0.015 0.000 1.049 341 D HN 0.694 nan 8.370 nan 0.000 0.427 342 G N 0.097 108.475 108.800 -0.704 0.000 2.900 342 G HA2 -0.437 3.526 3.960 0.006 0.000 0.223 342 G HA3 -0.437 3.526 3.960 0.006 0.000 0.223 342 G C 0.567 175.146 174.900 -0.535 0.000 1.293 342 G CA 0.314 44.627 45.100 -1.311 0.000 0.792 342 G HN 0.655 nan 8.290 nan 0.000 0.527 343 R N 1.676 121.995 120.500 -0.302 0.000 2.543 343 R HA 0.043 4.386 4.340 0.006 0.000 0.280 343 R C 1.447 177.661 176.300 -0.144 0.000 0.885 343 R CA 1.226 57.228 56.100 -0.163 0.000 1.130 343 R CB -0.293 29.959 30.300 -0.080 0.000 0.871 343 R HN 0.722 nan 8.270 nan 0.000 0.424 344 N N 1.115 119.694 118.700 -0.203 0.000 2.188 344 N HA -0.127 4.616 4.740 0.006 0.000 0.184 344 N C -0.030 175.485 175.510 0.008 0.000 1.018 344 N CA 0.742 53.635 53.050 -0.261 0.000 0.858 344 N CB 0.181 38.523 38.487 -0.241 0.000 0.989 344 N HN 0.450 nan 8.380 nan 0.000 0.426 345 Q N 0.859 120.671 119.800 0.021 0.000 2.230 345 Q HA 0.224 4.568 4.340 0.006 0.000 0.248 345 Q C -0.901 175.147 176.000 0.081 0.000 0.915 345 Q CA 0.006 55.847 55.803 0.063 0.000 0.900 345 Q CB 1.458 30.198 28.738 0.003 0.000 1.229 345 Q HN 0.256 nan 8.270 nan 0.000 0.439 346 N N 1.932 120.679 118.700 0.079 0.000 2.269 346 N HA 0.430 5.173 4.740 0.006 0.000 0.304 346 N C -2.430 173.003 175.510 -0.127 0.000 1.072 346 N CA -1.606 51.458 53.050 0.024 0.000 0.802 346 N CB 1.676 40.241 38.487 0.130 0.000 1.348 346 N HN 0.171 nan 8.380 nan 0.000 0.484 347 P HA 0.029 nan 4.420 nan 0.000 0.267 347 P C -1.002 176.192 177.300 -0.176 0.000 1.200 347 P CA 0.079 63.033 63.100 -0.243 0.000 0.772 347 P CB 0.516 31.943 31.700 -0.455 0.000 0.855 348 D N 2.901 123.222 120.400 -0.132 0.000 2.564 348 D HA 0.074 4.717 4.640 0.006 0.000 0.226 348 D C 1.142 177.402 176.300 -0.066 0.000 1.149 348 D CA -0.082 53.842 54.000 -0.126 0.000 0.994 348 D CB 0.200 40.936 40.800 -0.107 0.000 1.029 348 D HN 0.300 nan 8.370 nan 0.000 0.517 349 L N 1.155 122.361 121.223 -0.030 0.000 2.349 349 L HA -0.162 4.182 4.340 0.006 0.000 0.220 349 L C 2.162 178.994 176.870 -0.064 0.000 1.130 349 L CA 0.817 55.690 54.840 0.056 0.000 0.791 349 L CB -0.500 41.664 42.059 0.174 0.000 0.918 349 L HN 0.251 nan 8.230 nan 0.000 0.444 350 T N -0.037 114.460 114.554 -0.096 0.000 2.869 350 T HA -0.096 4.258 4.350 0.006 0.000 0.270 350 T C 1.221 175.855 174.700 -0.110 0.000 1.082 350 T CA 0.837 62.866 62.100 -0.118 0.000 1.123 350 T CB -0.437 68.375 68.868 -0.092 0.000 0.856 350 T HN 0.572 nan 8.240 nan 0.000 0.499 351 G N 0.000 108.754 108.800 -0.076 0.000 5.446 351 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 351 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 351 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925