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_B 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 0.016 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 -0.251 108.553 108.800 0.007 0.000 2.489 49 G HA2 0.514 4.561 3.960 0.145 0.000 0.271 49 G HA3 0.514 4.561 3.960 0.145 0.000 0.271 49 G C -0.588 174.313 174.900 0.002 0.000 1.427 49 G CA -0.322 44.780 45.100 0.003 0.000 1.057 49 G HN 0.534 nan 8.290 nan 0.000 0.532 50 T N -0.263 114.292 114.554 0.003 0.000 2.889 50 T HA 0.356 4.793 4.350 0.145 0.000 0.291 50 T C 0.042 174.748 174.700 0.010 0.000 0.995 50 T CA -0.331 61.774 62.100 0.009 0.000 1.092 50 T CB 1.803 70.676 68.868 0.008 0.000 0.954 50 T HN 0.201 nan 8.240 nan 0.000 0.506 51 V N 5.601 125.536 119.914 0.036 0.000 2.299 51 V HA 0.144 4.351 4.120 0.145 0.000 0.255 51 V C 0.616 176.742 176.094 0.052 0.000 1.100 51 V CA -0.688 61.644 62.300 0.052 0.000 0.938 51 V CB -0.530 31.376 31.823 0.139 0.000 1.139 51 V HN 0.907 nan 8.190 nan 0.000 0.490 52 D N 3.981 124.386 120.400 0.008 0.000 2.312 52 D HA 0.133 4.860 4.640 0.145 0.000 0.248 52 D C 1.003 177.282 176.300 -0.035 0.000 1.086 52 D CA -0.780 53.215 54.000 -0.010 0.000 0.948 52 D CB 1.607 42.396 40.800 -0.019 0.000 1.162 52 D HN -0.010 nan 8.370 nan 0.000 0.446 53 K N 0.495 120.867 120.400 -0.046 0.000 2.144 53 K HA -0.205 4.202 4.320 0.145 0.000 0.209 53 K C 1.625 178.141 176.600 -0.140 0.000 1.047 53 K CA 1.281 57.517 56.287 -0.086 0.000 0.927 53 K CB -0.089 32.373 32.500 -0.062 0.000 0.716 53 K HN 0.382 nan 8.250 nan 0.000 0.454 54 K N 0.259 120.597 120.400 -0.103 0.000 2.026 54 K HA -0.170 4.237 4.320 0.145 0.000 0.208 54 K C 2.105 178.617 176.600 -0.147 0.000 1.048 54 K CA 1.328 57.548 56.287 -0.112 0.000 0.929 54 K CB -0.480 31.979 32.500 -0.068 0.000 0.713 54 K HN 0.166 nan 8.250 nan 0.000 0.439 55 M N 1.533 121.063 119.600 -0.116 0.000 2.204 55 M HA -0.230 4.337 4.480 0.145 0.000 0.255 55 M C 1.939 178.124 176.300 -0.191 0.000 1.073 55 M CA 1.785 57.015 55.300 -0.117 0.000 1.084 55 M CB -0.748 31.805 32.600 -0.078 0.000 1.289 55 M HN -0.057 nan 8.290 nan 0.000 0.419 56 V N 0.573 120.319 119.914 -0.281 0.000 2.332 56 V HA -0.280 3.927 4.120 0.145 0.000 0.248 56 V C 2.411 177.991 176.094 -0.857 0.000 1.055 56 V CA 2.216 64.196 62.300 -0.534 0.000 1.038 56 V CB -1.452 29.978 31.823 -0.654 0.000 0.651 56 V HN 0.508 nan 8.190 nan 0.000 0.450 57 E N 0.375 120.169 120.200 -0.677 0.000 2.048 57 E HA -0.278 4.159 4.350 0.145 0.000 0.202 57 E C 2.261 178.766 176.600 -0.158 0.000 1.021 57 E CA 1.494 57.638 56.400 -0.428 0.000 0.825 57 E CB -0.439 29.127 29.700 -0.223 0.000 0.756 57 E HN 0.450 nan 8.360 nan 0.000 0.454 58 K N 0.621 120.949 120.400 -0.119 0.000 2.001 58 K HA -0.133 4.274 4.320 0.145 0.000 0.214 58 K C 2.363 178.980 176.600 0.028 0.000 1.050 58 K CA 1.030 57.298 56.287 -0.031 0.000 0.934 58 K CB -0.952 31.524 32.500 -0.041 0.000 0.718 58 K HN 0.215 nan 8.250 nan 0.000 0.443 59 C N -0.224 119.081 119.300 0.009 0.000 2.396 59 C HA -0.170 4.377 4.460 0.145 0.000 0.277 59 C C 2.540 177.721 174.990 0.319 0.000 1.231 59 C CA 0.500 59.592 59.018 0.124 0.000 1.775 59 C CB -1.130 26.681 27.740 0.118 0.000 2.036 59 C HN 0.529 nan 8.230 nan 0.000 0.484 60 W N 1.147 122.498 121.300 0.084 0.000 2.378 60 W HA -0.033 4.714 4.660 0.145 0.000 0.313 60 W C 2.404 178.939 176.519 0.026 0.000 1.197 60 W CA 0.753 58.158 57.345 0.099 0.000 1.304 60 W CB -1.387 28.169 29.460 0.161 0.000 1.148 60 W HN 0.359 nan 8.180 nan 0.000 0.494 61 K N 0.080 120.637 120.400 0.261 0.000 2.127 61 K HA -0.191 4.216 4.320 0.145 0.000 0.208 61 K C 1.972 178.617 176.600 0.075 0.000 1.047 61 K CA 1.575 57.937 56.287 0.125 0.000 0.927 61 K CB -0.773 31.777 32.500 0.082 0.000 0.716 61 K HN 0.144 nan 8.250 nan 0.000 0.450 62 L N 0.212 121.489 121.223 0.089 0.000 2.093 62 L HA -0.132 4.295 4.340 0.145 0.000 0.208 62 L C 2.464 179.357 176.870 0.040 0.000 1.085 62 L CA 1.232 56.105 54.840 0.056 0.000 0.755 62 L CB -0.391 41.709 42.059 0.068 0.000 0.904 62 L HN 0.314 nan 8.230 nan 0.000 0.435 63 M N -0.761 118.884 119.600 0.076 0.000 2.254 63 M HA -0.191 4.377 4.480 0.145 0.000 0.265 63 M C 1.863 178.127 176.300 -0.059 0.000 1.066 63 M CA 1.288 56.599 55.300 0.018 0.000 1.123 63 M CB -0.368 32.276 32.600 0.074 0.000 1.388 63 M HN 0.172 nan 8.290 nan 0.000 0.425 64 D N 0.791 121.165 120.400 -0.044 0.000 2.117 64 D HA -0.175 4.552 4.640 0.145 0.000 0.197 64 D C 1.885 178.125 176.300 -0.099 0.000 0.987 64 D CA 1.311 55.258 54.000 -0.089 0.000 0.829 64 D CB 0.051 40.816 40.800 -0.059 0.000 0.961 64 D HN 0.272 nan 8.370 nan 0.000 0.460 65 K N 0.151 120.502 120.400 -0.082 0.000 1.991 65 K HA -0.070 4.337 4.320 0.145 0.000 0.207 65 K C 2.216 178.713 176.600 -0.172 0.000 1.045 65 K CA 0.677 56.895 56.287 -0.115 0.000 0.937 65 K CB -0.173 32.272 32.500 -0.092 0.000 0.720 65 K HN -0.096 nan 8.250 nan 0.000 0.438 66 V N 1.318 121.139 119.914 -0.154 0.000 2.428 66 V HA -0.301 3.907 4.120 0.145 0.000 0.255 66 V C 2.282 178.240 176.094 -0.227 0.000 1.080 66 V CA 1.731 63.914 62.300 -0.195 0.000 1.083 66 V CB -0.324 31.410 31.823 -0.149 0.000 0.665 66 V HN 0.187 nan 8.190 nan 0.000 0.461 67 V N 1.014 120.808 119.914 -0.200 0.000 2.229 67 V HA -0.302 3.905 4.120 0.145 0.000 0.243 67 V C 2.578 178.565 176.094 -0.177 0.000 1.042 67 V CA 2.537 64.720 62.300 -0.194 0.000 1.000 67 V CB -0.986 30.730 31.823 -0.178 0.000 0.637 67 V HN 0.725 nan 8.190 nan 0.000 0.446 68 R N 0.699 121.101 120.500 -0.164 0.000 2.133 68 R HA -0.254 4.173 4.340 0.145 0.000 0.245 68 R C 2.066 178.263 176.300 -0.172 0.000 1.137 68 R CA 2.201 58.215 56.100 -0.143 0.000 0.947 68 R CB -1.369 28.854 30.300 -0.129 0.000 0.865 68 R HN 0.319 nan 8.270 nan 0.000 0.437 69 L N 1.105 122.148 121.223 -0.301 0.000 2.021 69 L HA -0.238 4.189 4.340 0.145 0.000 0.215 69 L C 2.545 179.276 176.870 -0.231 0.000 1.074 69 L CA 1.659 56.196 54.840 -0.505 0.000 0.760 69 L CB -0.759 40.548 42.059 -1.253 0.000 0.889 69 L HN 0.476 nan 8.230 nan 0.000 0.433 70 C N -1.344 117.875 119.300 -0.135 0.000 2.522 70 C HA -0.049 4.498 4.460 0.145 0.000 0.271 70 C C 2.401 177.406 174.990 0.025 0.000 1.425 70 C CA -0.011 59.035 59.018 0.047 0.000 1.751 70 C CB -1.091 26.646 27.740 -0.006 0.000 1.775 70 C HN 0.550 nan 8.230 nan 0.000 0.557 71 Q N 0.947 120.731 119.800 -0.025 0.000 2.403 71 Q HA 0.011 4.438 4.340 0.145 0.000 0.203 71 Q C 0.447 176.459 176.000 0.019 0.000 0.932 71 Q CA -0.040 55.756 55.803 -0.012 0.000 0.945 71 Q CB -0.131 28.580 28.738 -0.045 0.000 1.045 71 Q HN 0.637 nan 8.270 nan 0.000 0.511 72 N N 1.583 120.314 118.700 0.050 0.000 2.475 72 N HA 0.010 4.837 4.740 0.145 0.000 0.267 72 N C -2.029 173.521 175.510 0.067 0.000 1.169 72 N CA -1.368 51.718 53.050 0.060 0.000 0.947 72 N CB 1.082 39.637 38.487 0.113 0.000 1.061 72 N HN -0.230 nan 8.380 nan 0.000 0.466 73 P HA -0.254 nan 4.420 nan 0.000 0.217 73 P C 0.739 178.054 177.300 0.025 0.000 1.162 73 P CA 1.931 65.042 63.100 0.017 0.000 0.901 73 P CB 0.144 31.837 31.700 -0.012 0.000 0.793 74 K N -0.786 119.597 120.400 -0.030 0.000 2.189 74 K HA -0.191 4.216 4.320 0.145 0.000 0.207 74 K C 1.995 178.684 176.600 0.149 0.000 1.046 74 K CA 1.280 57.551 56.287 -0.028 0.000 0.928 74 K CB -0.786 31.491 32.500 -0.372 0.000 0.720 74 K HN 0.225 nan 8.250 nan 0.000 0.458 75 L N 0.163 121.514 121.223 0.213 0.000 2.141 75 L HA -0.065 4.362 4.340 0.145 0.000 0.209 75 L C 1.065 178.016 176.870 0.135 0.000 1.094 75 L CA 0.538 55.506 54.840 0.212 0.000 0.763 75 L CB -0.487 41.707 42.059 0.225 0.000 0.908 75 L HN 0.225 nan 8.230 nan 0.000 0.437 76 A N 0.633 123.518 122.820 0.108 0.000 2.596 76 A HA -0.213 4.194 4.320 0.145 0.000 0.300 76 A C 0.369 178.011 177.584 0.097 0.000 1.495 76 A CA 0.322 52.409 52.037 0.085 0.000 0.769 76 A CB -2.360 16.679 19.000 0.065 0.000 1.047 76 A HN 0.328 nan 8.150 nan 0.000 0.436 77 L N 0.092 121.391 121.223 0.127 0.000 2.455 77 L HA 0.232 4.659 4.340 0.145 0.000 0.272 77 L C 0.765 177.732 176.870 0.161 0.000 1.174 77 L CA 0.004 54.942 54.840 0.163 0.000 0.869 77 L CB 0.402 42.588 42.059 0.211 0.000 1.130 77 L HN 0.496 nan 8.230 nan 0.000 0.474 78 K N 1.955 122.421 120.400 0.110 0.000 2.118 78 K HA 0.191 4.598 4.320 0.145 0.000 0.264 78 K C 0.489 176.976 176.600 -0.189 0.000 1.000 78 K CA -0.670 55.613 56.287 -0.006 0.000 0.929 78 K CB 0.376 32.871 32.500 -0.009 0.000 1.021 78 K HN 0.197 nan 8.250 nan 0.000 0.463 79 N N 0.607 119.028 118.700 -0.464 0.000 2.223 79 N HA -0.127 4.700 4.740 0.145 0.000 0.185 79 N C -0.489 174.638 175.510 -0.638 0.000 1.016 79 N CA 0.789 53.231 53.050 -1.013 0.000 0.863 79 N CB -0.207 37.919 38.487 -0.603 0.000 0.983 79 N HN 0.744 nan 8.380 nan 0.000 0.429 80 S N 0.297 115.833 115.700 -0.274 0.000 2.561 80 S HA 0.083 4.640 4.470 0.145 0.000 0.294 80 S C -2.578 172.014 174.600 -0.013 0.000 1.294 80 S CA -1.040 57.080 58.200 -0.133 0.000 1.055 80 S CB 0.675 63.823 63.200 -0.085 0.000 0.819 80 S HN 0.065 nan 8.310 nan 0.000 0.503 81 P HA 0.359 nan 4.420 nan 0.000 0.278 81 P C -2.238 175.122 177.300 0.100 0.000 1.238 81 P CA -1.577 61.578 63.100 0.091 0.000 0.794 81 P CB 0.165 31.905 31.700 0.067 0.000 0.955 82 P HA 0.020 nan 4.420 nan 0.000 0.271 82 P C -1.303 176.118 177.300 0.201 0.000 1.216 82 P CA 0.237 63.411 63.100 0.124 0.000 0.776 82 P CB 0.315 32.070 31.700 0.091 0.000 0.881 83 Y N 5.034 125.352 120.300 0.031 0.000 2.748 83 Y HA 0.149 4.783 4.550 0.140 0.000 0.359 83 Y C 1.352 177.255 175.900 0.006 0.000 1.030 83 Y CA -1.014 57.098 58.100 0.021 0.000 1.169 83 Y CB -0.209 38.259 38.460 0.013 0.000 1.127 83 Y HN 0.253 nan 8.280 nan 0.000 0.644 84 I N 2.325 122.818 120.570 -0.128 0.000 2.188 84 I HA -0.389 3.869 4.170 0.145 0.000 0.246 84 I C 1.298 177.165 176.117 -0.416 0.000 1.033 84 I CA 1.997 63.147 61.300 -0.250 0.000 1.307 84 I CB -0.266 37.604 38.000 -0.216 0.000 1.005 84 I HN 0.600 nan 8.210 nan 0.000 0.421 85 L N 0.750 121.551 121.223 -0.704 0.000 2.450 85 L HA -0.223 4.204 4.340 0.145 0.000 0.225 85 L C 1.981 178.562 176.870 -0.481 0.000 1.145 85 L CA 1.699 56.134 54.840 -0.675 0.000 0.801 85 L CB -0.961 40.555 42.059 -0.905 0.000 0.924 85 L HN 0.363 nan 8.230 nan 0.000 0.447 86 D N -2.088 118.070 120.400 -0.403 0.000 2.856 86 D HA 0.095 4.822 4.640 0.145 0.000 0.283 86 D C 2.213 178.483 176.300 -0.052 0.000 1.051 86 D CA 0.242 54.172 54.000 -0.116 0.000 0.965 86 D CB 0.072 40.914 40.800 0.070 0.000 1.201 86 D HN 0.127 nan 8.370 nan 0.000 0.474 87 L N 1.202 122.402 121.223 -0.037 0.000 2.064 87 L HA -0.224 4.203 4.340 0.145 0.000 0.216 87 L C 2.571 179.459 176.870 0.030 0.000 1.077 87 L CA 1.103 55.962 54.840 0.031 0.000 0.766 87 L CB -0.515 41.585 42.059 0.068 0.000 0.890 87 L HN 0.059 nan 8.230 nan 0.000 0.435 88 L N -0.966 120.214 121.223 -0.072 0.000 1.988 88 L HA -0.128 4.299 4.340 0.145 0.000 0.207 88 L C 0.068 176.941 176.870 0.005 0.000 1.071 88 L CA 1.362 56.170 54.840 -0.053 0.000 0.744 88 L CB -1.934 40.020 42.059 -0.174 0.000 0.893 88 L HN 0.173 nan 8.230 nan 0.000 0.433 89 P HA -0.186 nan 4.420 nan 0.000 0.215 89 P C 0.939 178.289 177.300 0.083 0.000 1.163 89 P CA 1.575 64.664 63.100 -0.018 0.000 0.894 89 P CB -0.033 31.636 31.700 -0.052 0.000 0.791 90 D N -1.427 119.017 120.400 0.073 0.000 2.123 90 D HA -0.119 4.608 4.640 0.145 0.000 0.196 90 D C 1.884 178.272 176.300 0.147 0.000 0.992 90 D CA 1.458 55.522 54.000 0.107 0.000 0.833 90 D CB -1.000 39.859 40.800 0.098 0.000 0.954 90 D HN 0.171 nan 8.370 nan 0.000 0.455 91 T N 0.239 114.888 114.554 0.159 0.000 2.684 91 T HA -0.215 4.222 4.350 0.145 0.000 0.267 91 T C 1.812 176.628 174.700 0.194 0.000 1.036 91 T CA 1.183 63.407 62.100 0.207 0.000 1.148 91 T CB -0.614 68.410 68.868 0.260 0.000 0.863 91 T HN 0.240 nan 8.240 nan 0.000 0.436 92 Y N 2.001 122.305 120.300 0.006 0.000 2.114 92 Y HA -0.268 4.368 4.550 0.144 0.000 0.282 92 Y C 2.728 178.551 175.900 -0.127 0.000 1.165 92 Y CA 1.967 59.974 58.100 -0.157 0.000 1.148 92 Y CB -0.529 37.723 38.460 -0.346 0.000 0.972 92 Y HN 0.068 nan 8.280 nan 0.000 0.504 93 Q N -0.218 119.579 119.800 -0.004 0.000 2.045 93 Q HA -0.278 4.149 4.340 0.145 0.000 0.206 93 Q C 2.398 178.340 176.000 -0.097 0.000 0.991 93 Q CA 2.405 58.166 55.803 -0.070 0.000 0.851 93 Q CB -0.999 27.779 28.738 0.065 0.000 0.911 93 Q HN 0.703 nan 8.270 nan 0.000 0.418 94 H N -0.245 118.792 119.070 -0.055 0.000 2.353 94 H HA -0.081 4.563 4.556 0.147 0.000 0.300 94 H C 1.924 177.216 175.328 -0.060 0.000 1.090 94 H CA 1.715 57.744 56.048 -0.033 0.000 1.327 94 H CB -0.112 29.655 29.762 0.008 0.000 1.383 94 H HN 0.289 nan 8.280 nan 0.000 0.508 95 L N 0.200 121.492 121.223 0.115 0.000 2.127 95 L HA -0.195 4.232 4.340 0.145 0.000 0.211 95 L C 2.959 179.846 176.870 0.030 0.000 1.089 95 L CA 1.097 56.011 54.840 0.124 0.000 0.757 95 L CB -0.410 41.809 42.059 0.267 0.000 0.899 95 L HN 0.233 nan 8.230 nan 0.000 0.434 96 R N -0.572 119.832 120.500 -0.159 0.000 2.066 96 R HA -0.120 4.307 4.340 0.145 0.000 0.232 96 R C 2.322 178.566 176.300 -0.093 0.000 1.131 96 R CA 1.813 57.821 56.100 -0.154 0.000 0.955 96 R CB -0.201 29.871 30.300 -0.380 0.000 0.851 96 R HN 0.255 nan 8.270 nan 0.000 0.432 97 T N 1.402 115.865 114.554 -0.152 0.000 2.684 97 T HA -0.161 4.276 4.350 0.145 0.000 0.267 97 T C 1.818 176.458 174.700 -0.099 0.000 1.036 97 T CA 1.526 63.534 62.100 -0.155 0.000 1.148 97 T CB -0.159 68.538 68.868 -0.285 0.000 0.863 97 T HN 0.166 nan 8.240 nan 0.000 0.436 98 I N 0.652 121.152 120.570 -0.117 0.000 2.099 98 I HA -0.168 4.089 4.170 0.145 0.000 0.239 98 I C 2.388 178.551 176.117 0.078 0.000 1.066 98 I CA 1.400 62.691 61.300 -0.016 0.000 1.324 98 I CB -0.482 37.389 38.000 -0.215 0.000 1.037 98 I HN 0.204 nan 8.210 nan 0.000 0.401 99 L N 0.113 121.343 121.223 0.011 0.000 2.189 99 L HA -0.251 4.176 4.340 0.145 0.000 0.214 99 L C 2.715 179.625 176.870 0.067 0.000 1.097 99 L CA 1.344 56.210 54.840 0.043 0.000 0.764 99 L CB -0.479 41.621 42.059 0.067 0.000 0.900 99 L HN 0.314 nan 8.230 nan 0.000 0.436 100 S N -0.280 115.444 115.700 0.040 0.000 2.406 100 S HA -0.117 4.440 4.470 0.145 0.000 0.228 100 S C 2.047 176.651 174.600 0.007 0.000 1.020 100 S CA 0.904 59.116 58.200 0.020 0.000 0.965 100 S CB 0.013 63.209 63.200 -0.006 0.000 0.798 100 S HN 0.383 nan 8.310 nan 0.000 0.488 101 R N -1.118 119.389 120.500 0.011 0.000 2.161 101 R HA 0.101 4.528 4.340 0.145 0.000 0.213 101 R C 0.887 177.059 176.300 -0.213 0.000 1.055 101 R CA 0.862 56.907 56.100 -0.092 0.000 0.996 101 R CB -0.148 30.084 30.300 -0.114 0.000 0.901 101 R HN 0.477 nan 8.270 nan 0.000 0.456 102 Y N 0.810 121.090 120.300 -0.033 0.000 2.470 102 Y HA 0.085 4.722 4.550 0.145 0.000 0.284 102 Y C 0.192 176.071 175.900 -0.035 0.000 1.188 102 Y CA -0.415 57.663 58.100 -0.037 0.000 1.269 102 Y CB -0.080 38.333 38.460 -0.079 0.000 1.094 102 Y HN -0.124 nan 8.280 nan 0.000 0.518 103 E N 1.164 121.396 120.200 0.053 0.000 2.395 103 E HA 0.161 4.598 4.350 0.145 0.000 0.237 103 E C 1.073 177.686 176.600 0.022 0.000 1.254 103 E CA 1.238 57.657 56.400 0.032 0.000 0.965 103 E CB -0.848 28.858 29.700 0.010 0.000 1.068 103 E HN 0.639 nan 8.360 nan 0.000 0.471 104 G N 3.982 112.803 108.800 0.034 0.000 3.038 104 G HA2 -0.284 3.763 3.960 0.145 0.000 0.197 104 G HA3 -0.284 3.763 3.960 0.145 0.000 0.197 104 G C 0.183 175.107 174.900 0.039 0.000 1.925 104 G CA -0.173 44.942 45.100 0.025 0.000 1.405 104 G HN 0.463 nan 8.290 nan 0.000 0.524 105 K N 1.955 122.387 120.400 0.053 0.000 3.120 105 K HA 0.312 4.719 4.320 0.145 0.000 0.275 105 K C 1.824 178.491 176.600 0.111 0.000 0.914 105 K CA 0.334 56.669 56.287 0.080 0.000 1.125 105 K CB -0.119 32.436 32.500 0.091 0.000 1.053 105 K HN 0.276 nan 8.250 nan 0.000 0.450 106 M N 1.261 120.901 119.600 0.067 0.000 2.195 106 M HA -0.210 4.357 4.480 0.145 0.000 0.260 106 M C 1.938 178.235 176.300 -0.005 0.000 1.066 106 M CA 1.750 57.065 55.300 0.024 0.000 1.089 106 M CB -0.631 31.974 32.600 0.008 0.000 1.377 106 M HN 0.534 nan 8.290 nan 0.000 0.411 107 E N -0.753 119.455 120.200 0.013 0.000 2.152 107 E HA -0.128 4.309 4.350 0.145 0.000 0.192 107 E C 1.556 178.157 176.600 0.001 0.000 0.983 107 E CA 1.478 57.881 56.400 0.005 0.000 0.818 107 E CB 0.209 29.917 29.700 0.013 0.000 0.758 107 E HN 0.454 nan 8.360 nan 0.000 0.467 108 T N 1.228 115.799 114.554 0.029 0.000 2.833 108 T HA -0.168 4.269 4.350 0.145 0.000 0.269 108 T C 1.657 176.328 174.700 -0.048 0.000 1.054 108 T CA 0.970 63.094 62.100 0.039 0.000 1.135 108 T CB -0.121 68.829 68.868 0.136 0.000 0.869 108 T HN 0.105 nan 8.240 nan 0.000 0.466 109 L N 1.442 122.580 121.223 -0.143 0.000 2.034 109 L HA 0.321 4.748 4.340 0.145 0.000 0.203 109 L C 2.702 179.450 176.870 -0.203 0.000 1.074 109 L CA 1.874 56.473 54.840 -0.401 0.000 0.748 109 L CB -1.326 40.323 42.059 -0.683 0.000 0.905 109 L HN 0.262 nan 8.230 nan 0.000 0.439 110 G N -1.201 107.548 108.800 -0.086 0.000 2.475 110 G HA2 -0.340 3.707 3.960 0.145 0.000 0.220 110 G HA3 -0.340 3.707 3.960 0.145 0.000 0.220 110 G C 1.468 176.388 174.900 0.034 0.000 1.125 110 G CA 1.065 46.188 45.100 0.037 0.000 0.755 110 G HN 0.428 nan 8.290 nan 0.000 0.565 111 E N 0.381 120.575 120.200 -0.010 0.000 2.107 111 E HA -0.037 4.400 4.350 0.145 0.000 0.191 111 E C 1.348 177.933 176.600 -0.026 0.000 0.982 111 E CA -0.302 56.091 56.400 -0.012 0.000 0.809 111 E CB -0.173 29.518 29.700 -0.015 0.000 0.756 111 E HN 0.342 nan 8.360 nan 0.000 0.459 112 N N 1.664 120.324 118.700 -0.066 0.000 2.332 112 N HA -0.161 4.666 4.740 0.145 0.000 0.274 112 N C 0.775 176.270 175.510 -0.025 0.000 1.351 112 N CA 0.423 53.398 53.050 -0.124 0.000 0.875 112 N CB 0.500 38.868 38.487 -0.199 0.000 1.140 112 N HN 0.280 nan 8.380 nan 0.000 0.489 113 E N 3.941 124.116 120.200 -0.043 0.000 2.033 113 E HA -0.309 4.128 4.350 0.145 0.000 0.199 113 E C 1.174 177.778 176.600 0.005 0.000 1.011 113 E CA 1.555 57.946 56.400 -0.016 0.000 0.815 113 E CB -0.205 29.489 29.700 -0.010 0.000 0.755 113 E HN 0.779 nan 8.360 nan 0.000 0.451 114 Y N 0.050 120.326 120.300 -0.040 0.000 2.114 114 Y HA -0.293 4.343 4.550 0.143 0.000 0.282 114 Y C 2.020 178.000 175.900 0.133 0.000 1.165 114 Y CA 2.130 60.256 58.100 0.042 0.000 1.148 114 Y CB -0.612 37.933 38.460 0.142 0.000 0.972 114 Y HN 0.189 nan 8.280 nan 0.000 0.504 115 F N 1.057 121.014 119.950 0.012 0.000 2.269 115 F HA -0.144 4.469 4.527 0.145 0.000 0.301 115 F C 2.254 177.993 175.800 -0.102 0.000 1.082 115 F CA 1.485 59.453 58.000 -0.053 0.000 1.360 115 F CB -0.296 38.704 39.000 0.000 0.000 1.041 115 F HN -0.028 nan 8.300 nan 0.000 0.512 116 R N -0.427 120.045 120.500 -0.047 0.000 2.075 116 R HA -0.118 4.309 4.340 0.145 0.000 0.232 116 R C 2.167 178.353 176.300 -0.189 0.000 1.126 116 R CA 1.605 57.642 56.100 -0.106 0.000 0.963 116 R CB -0.939 29.338 30.300 -0.037 0.000 0.858 116 R HN 0.247 nan 8.270 nan 0.000 0.435 117 V N 1.122 120.905 119.914 -0.219 0.000 2.237 117 V HA -0.267 3.940 4.120 0.145 0.000 0.245 117 V C 2.037 177.985 176.094 -0.243 0.000 1.046 117 V CA 1.873 64.043 62.300 -0.216 0.000 1.007 117 V CB -0.688 30.954 31.823 -0.300 0.000 0.638 117 V HN 0.142 nan 8.190 nan 0.000 0.445 118 F N 0.244 119.864 119.950 -0.549 0.000 2.015 118 F HA -0.309 4.303 4.527 0.142 0.000 0.297 118 F C 2.567 178.139 175.800 -0.381 0.000 1.141 118 F CA 2.361 60.063 58.000 -0.497 0.000 1.192 118 F CB -0.349 38.274 39.000 -0.628 0.000 0.957 118 F HN 0.026 nan 8.300 nan 0.000 0.491 119 M N 0.157 119.580 119.600 -0.295 0.000 2.089 119 M HA -0.295 4.272 4.480 0.145 0.000 0.257 119 M C 2.161 178.317 176.300 -0.240 0.000 1.071 119 M CA 2.029 57.157 55.300 -0.287 0.000 1.096 119 M CB -1.724 30.650 32.600 -0.377 0.000 1.330 119 M HN 0.388 nan 8.290 nan 0.000 0.403 120 E N 0.456 120.527 120.200 -0.215 0.000 2.033 120 E HA -0.266 4.171 4.350 0.145 0.000 0.199 120 E C 1.843 178.347 176.600 -0.161 0.000 1.011 120 E CA 1.935 58.248 56.400 -0.146 0.000 0.815 120 E CB -0.123 29.519 29.700 -0.097 0.000 0.755 120 E HN 0.499 nan 8.360 nan 0.000 0.451 121 N N 0.058 118.633 118.700 -0.208 0.000 2.069 121 N HA -0.214 4.613 4.740 0.145 0.000 0.191 121 N C 1.884 177.216 175.510 -0.295 0.000 1.031 121 N CA 1.454 54.365 53.050 -0.232 0.000 0.852 121 N CB -0.411 37.917 38.487 -0.264 0.000 1.018 121 N HN 0.219 nan 8.380 nan 0.000 0.423 122 L N 0.612 121.578 121.223 -0.428 0.000 1.971 122 L HA -0.154 4.273 4.340 0.145 0.000 0.215 122 L C 2.415 179.203 176.870 -0.137 0.000 1.072 122 L CA 2.088 56.714 54.840 -0.357 0.000 0.758 122 L CB -0.991 40.828 42.059 -0.400 0.000 0.889 122 L HN 0.453 nan 8.230 nan 0.000 0.433 123 M N -1.107 118.428 119.600 -0.109 0.000 2.082 123 M HA -0.272 4.295 4.480 0.145 0.000 0.258 123 M C 2.337 178.617 176.300 -0.032 0.000 1.069 123 M CA 1.974 57.250 55.300 -0.041 0.000 1.102 123 M CB -0.321 32.248 32.600 -0.051 0.000 1.336 123 M HN 0.250 nan 8.290 nan 0.000 0.404 124 K N 0.546 120.907 120.400 -0.066 0.000 2.032 124 K HA -0.187 4.220 4.320 0.145 0.000 0.209 124 K C 1.864 178.439 176.600 -0.042 0.000 1.048 124 K CA 1.510 57.764 56.287 -0.055 0.000 0.927 124 K CB -0.270 32.185 32.500 -0.075 0.000 0.712 124 K HN 0.325 nan 8.250 nan 0.000 0.441 125 K N 0.142 120.491 120.400 -0.086 0.000 2.097 125 K HA -0.098 4.309 4.320 0.145 0.000 0.206 125 K C 2.170 178.847 176.600 0.128 0.000 1.049 125 K CA 1.834 58.072 56.287 -0.082 0.000 0.933 125 K CB -0.777 31.517 32.500 -0.344 0.000 0.717 125 K HN 0.467 nan 8.250 nan 0.000 0.442 126 T N -0.484 114.177 114.554 0.179 0.000 2.746 126 T HA -0.117 4.320 4.350 0.145 0.000 0.267 126 T C 1.877 176.659 174.700 0.138 0.000 1.039 126 T CA 1.098 63.339 62.100 0.235 0.000 1.142 126 T CB -0.077 68.885 68.868 0.157 0.000 0.866 126 T HN 0.197 nan 8.240 nan 0.000 0.444 127 K N 1.367 121.816 120.400 0.081 0.000 1.978 127 K HA -0.140 4.267 4.320 0.145 0.000 0.214 127 K C 2.789 179.430 176.600 0.068 0.000 1.049 127 K CA 1.793 58.114 56.287 0.057 0.000 0.939 127 K CB -0.378 32.138 32.500 0.027 0.000 0.721 127 K HN 0.473 nan 8.250 nan 0.000 0.441 128 Q N 0.221 120.054 119.800 0.054 0.000 2.182 128 Q HA -0.231 4.196 4.340 0.145 0.000 0.213 128 Q C 2.125 178.179 176.000 0.090 0.000 1.000 128 Q CA 2.225 58.057 55.803 0.049 0.000 0.889 128 Q CB -0.586 28.165 28.738 0.021 0.000 0.932 128 Q HN 0.379 nan 8.270 nan 0.000 0.415 129 T N 1.135 115.778 114.554 0.148 0.000 2.737 129 T HA -0.101 4.336 4.350 0.145 0.000 0.265 129 T C 1.853 176.722 174.700 0.281 0.000 1.038 129 T CA 0.904 63.134 62.100 0.217 0.000 1.144 129 T CB -0.086 68.933 68.868 0.251 0.000 0.866 129 T HN 0.157 nan 8.240 nan 0.000 0.434 130 I N 1.719 122.394 120.570 0.175 0.000 2.151 130 I HA -0.166 4.091 4.170 0.145 0.000 0.243 130 I C 2.654 178.873 176.117 0.170 0.000 1.080 130 I CA 1.353 62.735 61.300 0.136 0.000 1.339 130 I CB -1.407 36.625 38.000 0.053 0.000 1.039 130 I HN 0.201 nan 8.210 nan 0.000 0.409 131 S N 0.980 116.748 115.700 0.113 0.000 2.351 131 S HA -0.207 4.350 4.470 0.145 0.000 0.220 131 S C 2.019 176.668 174.600 0.082 0.000 1.035 131 S CA 1.301 59.549 58.200 0.080 0.000 1.031 131 S CB -0.696 62.529 63.200 0.042 0.000 0.928 131 S HN 0.333 nan 8.310 nan 0.000 0.433 132 L N 0.967 122.228 121.223 0.062 0.000 2.085 132 L HA -0.207 4.220 4.340 0.145 0.000 0.218 132 L C 1.862 178.681 176.870 -0.086 0.000 1.080 132 L CA 1.835 56.657 54.840 -0.031 0.000 0.776 132 L CB -0.887 41.128 42.059 -0.075 0.000 0.891 132 L HN 0.246 nan 8.230 nan 0.000 0.437 133 F N 0.159 120.084 119.950 -0.042 0.000 2.031 133 F HA -0.252 4.361 4.527 0.144 0.000 0.295 133 F C 2.539 178.313 175.800 -0.044 0.000 1.133 133 F CA 2.318 60.285 58.000 -0.055 0.000 1.188 133 F CB -0.719 38.263 39.000 -0.030 0.000 0.974 133 F HN 0.173 nan 8.300 nan 0.000 0.473 134 K N 0.623 121.133 120.400 0.184 0.000 2.057 134 K HA -0.185 4.222 4.320 0.145 0.000 0.207 134 K C 0.905 177.531 176.600 0.043 0.000 1.049 134 K CA 2.046 58.391 56.287 0.097 0.000 0.931 134 K CB -0.641 31.904 32.500 0.074 0.000 0.714 134 K HN 0.314 nan 8.250 nan 0.000 0.440 135 E N 0.288 120.503 120.200 0.024 0.000 2.311 135 E HA 0.089 4.526 4.350 0.145 0.000 0.198 135 E C 0.534 177.111 176.600 -0.038 0.000 1.115 135 E CA 0.055 56.452 56.400 -0.004 0.000 1.140 135 E CB 0.894 30.592 29.700 -0.003 0.000 1.204 135 E HN 0.662 nan 8.360 nan 0.000 0.446 136 G N 0.655 109.419 108.800 -0.061 0.000 2.801 136 G HA2 0.013 4.060 3.960 0.145 0.000 0.191 136 G HA3 0.013 4.060 3.960 0.145 0.000 0.191 136 G C 0.363 175.183 174.900 -0.132 0.000 1.223 136 G CA -0.383 44.643 45.100 -0.123 0.000 0.904 136 G HN 0.045 nan 8.290 nan 0.000 0.789 137 K N 0.150 120.506 120.400 -0.073 0.000 2.334 137 K HA -0.298 4.109 4.320 0.145 0.000 0.118 137 K C 1.152 177.683 176.600 -0.116 0.000 1.375 137 K CA 1.785 58.054 56.287 -0.030 0.000 0.671 137 K CB -0.718 31.790 32.500 0.013 0.000 0.495 137 K HN 0.226 nan 8.250 nan 0.000 1.014 138 E N 0.974 121.182 120.200 0.013 0.000 2.448 138 E HA -0.208 4.229 4.350 0.145 0.000 0.203 138 E C 1.898 178.419 176.600 -0.132 0.000 1.046 138 E CA 0.682 57.134 56.400 0.086 0.000 0.871 138 E CB -0.129 29.702 29.700 0.220 0.000 0.790 138 E HN 0.220 nan 8.360 nan 0.000 0.545 139 R N -0.102 120.289 120.500 -0.181 0.000 2.280 139 R HA -0.037 4.390 4.340 0.145 0.000 0.207 139 R C 2.023 178.144 176.300 -0.299 0.000 1.043 139 R CA 0.392 56.386 56.100 -0.177 0.000 1.006 139 R CB 0.113 30.335 30.300 -0.130 0.000 0.885 139 R HN 0.141 nan 8.270 nan 0.000 0.467 140 M N -0.459 118.804 119.600 -0.562 0.000 2.067 140 M HA -0.155 4.412 4.480 0.145 0.000 0.260 140 M C 1.556 177.585 176.300 -0.451 0.000 1.069 140 M CA 1.707 56.630 55.300 -0.628 0.000 1.117 140 M CB -1.019 31.035 32.600 -0.909 0.000 1.334 140 M HN 0.093 nan 8.290 nan 0.000 0.407 141 Y N 0.706 120.986 120.300 -0.035 0.000 2.716 141 Y HA -0.026 4.611 4.550 0.145 0.000 0.302 141 Y C 0.362 176.256 175.900 -0.010 0.000 1.160 141 Y CA -0.116 57.981 58.100 -0.005 0.000 1.362 141 Y CB -1.558 36.911 38.460 0.015 0.000 0.988 141 Y HN 0.216 nan 8.280 nan 0.000 0.546 142 E N 1.398 121.602 120.200 0.006 0.000 1.963 142 E HA 0.128 4.565 4.350 0.145 0.000 0.274 142 E C -0.051 176.541 176.600 -0.012 0.000 1.061 142 E CA -0.377 56.028 56.400 0.008 0.000 0.847 142 E CB 0.203 29.892 29.700 -0.018 0.000 1.083 142 E HN 0.135 nan 8.360 nan 0.000 0.402 143 E N 3.289 123.496 120.200 0.012 0.000 2.467 143 E HA -0.120 4.317 4.350 0.145 0.000 0.264 143 E C -0.071 176.524 176.600 -0.009 0.000 1.020 143 E CA 0.492 56.895 56.400 0.005 0.000 0.945 143 E CB 0.178 29.889 29.700 0.018 0.000 0.942 143 E HN 0.468 nan 8.360 nan 0.000 0.449 144 N N 0.819 119.511 118.700 -0.014 0.000 2.800 144 N HA -0.213 4.614 4.740 0.145 0.000 0.250 144 N C -1.031 174.461 175.510 -0.029 0.000 1.078 144 N CA 1.186 54.224 53.050 -0.019 0.000 0.804 144 N CB -2.308 36.170 38.487 -0.016 0.000 1.135 144 N HN 0.469 nan 8.380 nan 0.000 0.565 145 S N -0.720 114.954 115.700 -0.043 0.000 2.480 145 S HA 0.374 4.931 4.470 0.145 0.000 0.286 145 S C 1.284 175.845 174.600 -0.066 0.000 1.180 145 S CA -0.679 57.488 58.200 -0.056 0.000 1.075 145 S CB 2.841 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 2.266 122.031 119.800 -0.058 0.000 2.124 146 Q HA -0.156 4.271 4.340 0.145 0.000 0.215 146 Q C -0.781 175.169 176.000 -0.083 0.000 1.015 146 Q CA 2.435 58.202 55.803 -0.061 0.000 0.890 146 Q CB -2.200 26.506 28.738 -0.054 0.000 0.966 146 Q HN 0.640 nan 8.270 nan 0.000 0.412 147 P HA -0.159 nan 4.420 nan 0.000 0.216 147 P C 1.188 178.381 177.300 -0.179 0.000 1.153 147 P CA 1.802 64.809 63.100 -0.156 0.000 0.858 147 P CB -0.115 31.468 31.700 -0.195 0.000 0.789 148 R N -0.161 120.244 120.500 -0.159 0.000 2.115 148 R HA -0.029 4.398 4.340 0.145 0.000 0.230 148 R C 2.167 178.420 176.300 -0.077 0.000 1.111 148 R CA 1.354 57.372 56.100 -0.138 0.000 0.976 148 R CB -0.739 29.499 30.300 -0.104 0.000 0.870 148 R HN 0.020 nan 8.270 nan 0.000 0.445 149 R N 0.432 120.897 120.500 -0.058 0.000 2.092 149 R HA 0.002 4.429 4.340 0.145 0.000 0.231 149 R C 1.618 177.904 176.300 -0.024 0.000 1.119 149 R CA 1.191 57.274 56.100 -0.028 0.000 0.970 149 R CB -0.842 29.442 30.300 -0.026 0.000 0.864 149 R HN 0.303 nan 8.270 nan 0.000 0.440 150 N N 1.289 119.960 118.700 -0.049 0.000 2.166 150 N HA -0.145 4.682 4.740 0.145 0.000 0.186 150 N C 1.782 177.285 175.510 -0.012 0.000 1.019 150 N CA 0.710 53.734 53.050 -0.042 0.000 0.856 150 N CB -0.348 38.101 38.487 -0.062 0.000 0.993 150 N HN 0.068 nan 8.380 nan 0.000 0.426 151 L N 1.387 122.590 121.223 -0.034 0.000 1.989 151 L HA -0.124 4.303 4.340 0.145 0.000 0.211 151 L C 2.008 178.917 176.870 0.064 0.000 1.071 151 L CA 1.779 56.621 54.840 0.004 0.000 0.749 151 L CB -1.320 40.701 42.059 -0.063 0.000 0.890 151 L HN 0.113 nan 8.230 nan 0.000 0.431 152 T N -0.322 114.263 114.554 0.052 0.000 2.665 152 T HA -0.281 4.156 4.350 0.145 0.000 0.268 152 T C 1.842 176.616 174.700 0.124 0.000 1.035 152 T CA 1.816 63.969 62.100 0.089 0.000 1.151 152 T CB -0.236 68.679 68.868 0.078 0.000 0.862 152 T HN 0.335 nan 8.240 nan 0.000 0.438 153 K N 0.479 120.938 120.400 0.098 0.000 1.988 153 K HA -0.177 4.230 4.320 0.145 0.000 0.221 153 K C 2.144 178.835 176.600 0.152 0.000 1.053 153 K CA 1.560 57.913 56.287 0.109 0.000 0.959 153 K CB -0.439 32.057 32.500 -0.006 0.000 0.728 153 K HN 0.089 nan 8.250 nan 0.000 0.447 154 L N 1.548 122.852 121.223 0.134 0.000 2.034 154 L HA -0.287 4.140 4.340 0.145 0.000 0.217 154 L C 2.511 179.621 176.870 0.401 0.000 1.077 154 L CA 1.822 56.794 54.840 0.220 0.000 0.769 154 L CB -1.063 41.200 42.059 0.340 0.000 0.890 154 L HN 0.256 nan 8.230 nan 0.000 0.435 155 S N -0.645 115.253 115.700 0.330 0.000 2.380 155 S HA -0.250 4.307 4.470 0.145 0.000 0.229 155 S C 1.888 176.627 174.600 0.233 0.000 1.050 155 S CA 1.722 60.092 58.200 0.283 0.000 1.100 155 S CB -0.536 62.763 63.200 0.165 0.000 0.984 155 S HN 0.223 nan 8.310 nan 0.000 0.434 156 L N 1.434 122.763 121.223 0.177 0.000 2.013 156 L HA -0.127 4.300 4.340 0.145 0.000 0.212 156 L C 2.174 179.043 176.870 -0.001 0.000 1.073 156 L CA 1.529 56.395 54.840 0.043 0.000 0.753 156 L CB -1.003 41.226 42.059 0.282 0.000 0.890 156 L HN 0.349 nan 8.230 nan 0.000 0.432 157 I N -1.677 119.049 120.570 0.262 0.000 2.118 157 I HA -0.371 3.886 4.170 0.145 0.000 0.241 157 I C 2.447 178.589 176.117 0.041 0.000 1.070 157 I CA 1.533 62.959 61.300 0.210 0.000 1.327 157 I CB -0.516 37.460 38.000 -0.039 0.000 1.034 157 I HN 0.123 nan 8.210 nan 0.000 0.405 158 F N 0.804 120.798 119.950 0.074 0.000 2.091 158 F HA -0.295 4.316 4.527 0.139 0.000 0.299 158 F C 3.043 178.874 175.800 0.051 0.000 1.103 158 F CA 2.053 60.083 58.000 0.050 0.000 1.228 158 F CB -0.958 38.059 39.000 0.029 0.000 0.984 158 F HN 0.040 nan 8.300 nan 0.000 0.477 159 S N -0.885 114.912 115.700 0.162 0.000 2.359 159 S HA -0.226 4.331 4.470 0.145 0.000 0.224 159 S C 2.173 176.802 174.600 0.049 0.000 1.035 159 S CA 1.591 59.816 58.200 0.041 0.000 1.018 159 S CB -0.452 62.688 63.200 -0.099 0.000 0.876 159 S HN 0.394 nan 8.310 nan 0.000 0.448 160 H N 1.035 120.213 119.070 0.181 0.000 2.293 160 H HA -0.005 4.625 4.556 0.124 0.000 0.300 160 H C 2.358 177.800 175.328 0.189 0.000 1.082 160 H CA 1.770 57.933 56.048 0.192 0.000 1.308 160 H CB -0.816 29.056 29.762 0.183 0.000 1.375 160 H HN 0.460 nan 8.280 nan 0.000 0.495 161 M N -0.107 119.660 119.600 0.279 0.000 2.088 161 M HA -0.199 4.368 4.480 0.145 0.000 0.256 161 M C 2.546 179.047 176.300 0.336 0.000 1.071 161 M CA 1.425 56.891 55.300 0.278 0.000 1.097 161 M CB -0.470 32.179 32.600 0.082 0.000 1.315 161 M HN 0.118 nan 8.290 nan 0.000 0.406 162 L N 0.589 121.967 121.223 0.259 0.000 2.012 162 L HA -0.174 4.253 4.340 0.145 0.000 0.210 162 L C 2.656 179.549 176.870 0.039 0.000 1.073 162 L CA 2.266 57.206 54.840 0.167 0.000 0.748 162 L CB -0.868 41.284 42.059 0.154 0.000 0.891 162 L HN 0.262 nan 8.230 nan 0.000 0.431 163 A N -0.993 121.878 122.820 0.086 0.000 1.892 163 A HA -0.323 4.084 4.320 0.145 0.000 0.218 163 A C 2.321 179.676 177.584 -0.380 0.000 1.188 163 A CA 2.127 54.200 52.037 0.060 0.000 0.631 163 A CB -0.833 18.351 19.000 0.307 0.000 0.822 163 A HN 0.637 nan 8.150 nan 0.000 0.447 164 E N -0.703 119.176 120.200 -0.535 0.000 2.017 164 E HA -0.220 4.217 4.350 0.145 0.000 0.193 164 E C 1.976 178.226 176.600 -0.583 0.000 0.997 164 E CA 1.464 57.166 56.400 -1.163 0.000 0.804 164 E CB -0.264 29.303 29.700 -0.221 0.000 0.757 164 E HN 0.407 nan 8.360 nan 0.000 0.448 165 L N 1.757 122.860 121.223 -0.200 0.000 1.990 165 L HA -0.228 4.199 4.340 0.145 0.000 0.213 165 L C 2.198 178.920 176.870 -0.246 0.000 1.072 165 L CA 2.029 56.723 54.840 -0.243 0.000 0.755 165 L CB -0.400 41.319 42.059 -0.568 0.000 0.889 165 L HN 0.028 nan 8.230 nan 0.000 0.432 166 K N -0.995 119.199 120.400 -0.344 0.000 2.281 166 K HA -0.106 4.301 4.320 0.145 0.000 0.203 166 K C 1.844 178.431 176.600 -0.023 0.000 1.046 166 K CA 0.930 57.090 56.287 -0.212 0.000 0.938 166 K CB -0.438 32.003 32.500 -0.099 0.000 0.737 166 K HN 0.622 nan 8.250 nan 0.000 0.458 167 G N 0.694 109.421 108.800 -0.122 0.000 2.459 167 G HA2 -0.100 3.947 3.960 0.145 0.000 0.213 167 G HA3 -0.100 3.947 3.960 0.145 0.000 0.213 167 G C 1.204 176.164 174.900 0.099 0.000 1.155 167 G CA -0.012 45.127 45.100 0.065 0.000 0.811 167 G HN 0.079 nan 8.290 nan 0.000 0.534 168 I N -0.087 120.436 120.570 -0.079 0.000 3.564 168 I HA 0.301 4.558 4.170 0.145 0.000 0.294 168 I C 0.022 175.957 176.117 -0.304 0.000 1.289 168 I CA 0.309 61.477 61.300 -0.220 0.000 1.325 168 I CB -0.776 36.867 38.000 -0.594 0.000 1.039 168 I HN 0.036 nan 8.210 nan 0.000 0.474 169 F N 2.129 122.109 119.950 0.050 0.000 2.505 169 F HA 0.294 4.907 4.527 0.143 0.000 0.383 169 F C -2.269 173.650 175.800 0.198 0.000 1.509 169 F CA -1.590 56.517 58.000 0.178 0.000 1.101 169 F CB 0.634 39.825 39.000 0.317 0.000 1.367 169 F HN -0.125 nan 8.300 nan 0.000 0.523 170 P HA 0.071 nan 4.420 nan 0.000 0.269 170 P C 0.586 177.980 177.300 0.156 0.000 1.209 170 P CA 0.808 64.005 63.100 0.161 0.000 0.776 170 P CB 1.669 33.394 31.700 0.042 0.000 0.876 171 S N 1.568 117.346 115.700 0.130 0.000 2.524 171 S HA -0.246 4.311 4.470 0.145 0.000 0.249 171 S C 1.238 175.874 174.600 0.060 0.000 1.261 171 S CA 2.160 60.399 58.200 0.065 0.000 1.551 171 S CB -2.030 61.193 63.200 0.039 0.000 1.976 171 S HN 1.107 nan 8.310 nan 0.000 0.639 172 G N -0.630 108.272 108.800 0.169 0.000 2.179 172 G HA2 -0.168 3.879 3.960 0.145 0.000 0.220 172 G HA3 -0.168 3.879 3.960 0.145 0.000 0.220 172 G C -0.367 174.812 174.900 0.464 0.000 0.990 172 G CA 0.086 45.309 45.100 0.205 0.000 0.646 172 G HN 0.634 nan 8.290 nan 0.000 0.517 173 L N 1.181 122.624 121.223 0.367 0.000 2.298 173 L HA 0.579 5.006 4.340 0.145 0.000 0.284 173 L C 0.639 177.648 176.870 0.232 0.000 1.013 173 L CA -1.319 53.724 54.840 0.338 0.000 0.824 173 L CB 0.316 42.429 42.059 0.090 0.000 1.221 173 L HN 0.157 nan 8.230 nan 0.000 0.418 174 F N 4.210 124.222 119.950 0.103 0.000 2.604 174 F HA -0.088 4.525 4.527 0.144 0.000 0.390 174 F C 0.902 176.543 175.800 -0.265 0.000 1.053 174 F CA 0.898 58.590 58.000 -0.512 0.000 1.256 174 F CB 0.363 39.173 39.000 -0.316 0.000 0.996 174 F HN 0.618 nan 8.300 nan 0.000 0.564 175 Q N 4.048 123.058 119.800 -1.316 0.000 1.989 175 Q HA 0.165 4.592 4.340 0.145 0.000 0.215 175 Q C 1.504 176.947 176.000 -0.929 0.000 0.809 175 Q CA 0.311 55.551 55.803 -0.938 0.000 1.024 175 Q CB 0.704 29.183 28.738 -0.432 0.000 1.236 175 Q HN 0.936 nan 8.270 nan 0.000 0.429 176 G N 2.717 110.540 108.800 -1.629 0.000 2.459 176 G HA2 -0.291 3.756 3.960 0.145 0.000 0.217 176 G HA3 -0.291 3.756 3.960 0.145 0.000 0.217 176 G C 1.201 175.985 174.900 -0.194 0.000 1.183 176 G CA 1.482 46.236 45.100 -0.577 0.000 0.776 176 G HN 0.517 nan 8.290 nan 0.000 0.552 177 D N 0.520 120.833 120.400 -0.146 0.000 2.354 177 D HA -0.122 4.605 4.640 0.145 0.000 0.216 177 D C 1.828 178.143 176.300 0.026 0.000 0.970 177 D CA 1.633 55.670 54.000 0.063 0.000 0.905 177 D CB -0.624 40.261 40.800 0.142 0.000 0.903 177 D HN 0.484 nan 8.370 nan 0.000 0.508 178 T N -3.923 110.590 114.554 -0.068 0.000 3.091 178 T HA 0.169 4.606 4.350 0.145 0.000 0.277 178 T C 0.338 175.019 174.700 -0.033 0.000 0.996 178 T CA -0.867 61.209 62.100 -0.040 0.000 0.897 178 T CB -0.973 67.844 68.868 -0.084 0.000 1.109 178 T HN -0.005 nan 8.240 nan 0.000 0.534 179 F N 3.372 123.230 119.950 -0.154 0.000 2.568 179 F HA 0.103 4.715 4.527 0.142 0.000 0.394 179 F C 0.972 176.721 175.800 -0.085 0.000 1.032 179 F CA -0.100 57.819 58.000 -0.136 0.000 1.242 179 F CB 0.454 39.360 39.000 -0.158 0.000 0.966 179 F HN 0.047 nan 8.300 nan 0.000 0.560 180 R N 7.462 127.686 120.500 -0.460 0.000 2.612 180 R HA 0.233 4.660 4.340 0.145 0.000 0.273 180 R C -0.240 176.037 176.300 -0.039 0.000 1.376 180 R CA -0.310 55.657 56.100 -0.223 0.000 1.171 180 R CB -0.315 29.815 30.300 -0.284 0.000 1.151 180 R HN 0.584 nan 8.270 nan 0.000 0.560 181 I N 1.924 122.588 120.570 0.156 0.000 2.683 181 I HA -0.153 4.104 4.170 0.145 0.000 0.286 181 I C 1.646 177.818 176.117 0.092 0.000 1.175 181 I CA 0.387 61.805 61.300 0.196 0.000 1.429 181 I CB 1.171 39.294 38.000 0.205 0.000 1.371 181 I HN 0.577 nan 8.210 nan 0.000 0.569 182 T N 4.980 119.579 114.554 0.074 0.000 2.590 182 T HA -0.066 4.371 4.350 0.145 0.000 0.257 182 T C 0.721 175.444 174.700 0.038 0.000 1.080 182 T CA 0.777 62.897 62.100 0.033 0.000 1.180 182 T CB -0.002 68.873 68.868 0.012 0.000 0.865 182 T HN 0.369 nan 8.240 nan 0.000 0.403 183 K N 2.140 122.567 120.400 0.045 0.000 2.383 183 K HA 0.471 4.878 4.320 0.145 0.000 0.286 183 K C 1.215 177.845 176.600 0.050 0.000 1.051 183 K CA -0.110 56.213 56.287 0.060 0.000 0.974 183 K CB 0.388 32.945 32.500 0.095 0.000 0.968 183 K HN 0.271 nan 8.250 nan 0.000 0.475 184 A N 4.525 127.370 122.820 0.041 0.000 1.873 184 A HA -0.308 4.099 4.320 0.145 0.000 0.219 184 A C 1.605 179.177 177.584 -0.021 0.000 1.269 184 A CA 2.174 54.225 52.037 0.023 0.000 0.671 184 A CB -0.478 18.539 19.000 0.028 0.000 0.842 184 A HN 0.837 nan 8.150 nan 0.000 0.460 185 D N -0.412 119.960 120.400 -0.047 0.000 2.230 185 D HA -0.271 4.456 4.640 0.145 0.000 0.189 185 D C 2.289 178.270 176.300 -0.531 0.000 1.006 185 D CA 2.161 56.031 54.000 -0.217 0.000 0.853 185 D CB -0.661 40.067 40.800 -0.120 0.000 0.959 185 D HN 0.500 nan 8.370 nan 0.000 0.449 186 A N 1.425 123.930 122.820 -0.525 0.000 1.873 186 A HA -0.187 4.220 4.320 0.145 0.000 0.218 186 A C 2.435 180.049 177.584 0.050 0.000 1.193 186 A CA 3.192 54.927 52.037 -0.503 0.000 0.629 186 A CB -1.021 18.008 19.000 0.049 0.000 0.826 186 A HN 0.311 nan 8.150 nan 0.000 0.447 187 A N -0.616 122.280 122.820 0.128 0.000 1.958 187 A HA -0.278 4.129 4.320 0.145 0.000 0.221 187 A C 2.023 179.704 177.584 0.162 0.000 1.178 187 A CA 2.198 54.355 52.037 0.200 0.000 0.642 187 A CB -0.606 18.467 19.000 0.122 0.000 0.816 187 A HN 0.753 nan 8.150 nan 0.000 0.453 188 E N -1.364 118.859 120.200 0.039 0.000 2.015 188 E HA -0.193 4.244 4.350 0.145 0.000 0.191 188 E C 1.803 178.412 176.600 0.015 0.000 0.991 188 E CA 1.298 57.704 56.400 0.011 0.000 0.802 188 E CB -0.331 29.345 29.700 -0.040 0.000 0.759 188 E HN 0.566 nan 8.360 nan 0.000 0.447 189 F N 1.338 121.177 119.950 -0.185 0.000 2.063 189 F HA -0.287 4.329 4.527 0.148 0.000 0.298 189 F C 2.120 177.842 175.800 -0.131 0.000 1.109 189 F CA 2.239 60.142 58.000 -0.161 0.000 1.212 189 F CB -0.550 38.327 39.000 -0.205 0.000 0.973 189 F HN 0.313 nan 8.300 nan 0.000 0.480 190 W N 3.201 124.575 121.300 0.123 0.000 2.354 190 W HA -0.214 4.534 4.660 0.148 0.000 0.315 190 W C 2.564 179.084 176.519 0.002 0.000 1.206 190 W CA 2.382 59.767 57.345 0.067 0.000 1.290 190 W CB -0.694 28.765 29.460 -0.002 0.000 1.152 190 W HN 0.161 nan 8.180 nan 0.000 0.489 191 R N 1.662 122.359 120.500 0.330 0.000 2.152 191 R HA -0.184 4.243 4.340 0.145 0.000 0.232 191 R C 1.981 178.247 176.300 -0.057 0.000 1.117 191 R CA 1.796 58.011 56.100 0.192 0.000 0.981 191 R CB -1.015 29.400 30.300 0.191 0.000 0.870 191 R HN 0.249 nan 8.270 nan 0.000 0.451 192 K N 0.347 120.646 120.400 -0.169 0.000 2.076 192 K HA 0.037 4.444 4.320 0.145 0.000 0.204 192 K C 2.042 178.367 176.600 -0.459 0.000 1.051 192 K CA 1.018 57.146 56.287 -0.265 0.000 0.949 192 K CB -0.055 32.294 32.500 -0.252 0.000 0.726 192 K HN 0.213 nan 8.250 nan 0.000 0.443 193 A N 0.158 122.503 122.820 -0.791 0.000 1.898 193 A HA 0.002 4.409 4.320 0.145 0.000 0.214 193 A C 1.297 178.215 177.584 -1.111 0.000 1.183 193 A CA 0.956 52.298 52.037 -1.159 0.000 0.622 193 A CB -0.247 17.596 19.000 -1.930 0.000 0.824 193 A HN 0.356 nan 8.150 nan 0.000 0.444 194 F N -1.481 118.121 119.950 -0.581 0.000 2.706 194 F HA 0.433 5.047 4.527 0.145 0.000 0.313 194 F C 1.764 177.382 175.800 -0.304 0.000 1.096 194 F CA -0.021 57.664 58.000 -0.526 0.000 1.219 194 F CB -0.159 38.292 39.000 -0.915 0.000 1.051 194 F HN 0.438 nan 8.300 nan 0.000 0.568 195 G N 1.042 109.780 108.800 -0.104 0.000 2.601 195 G HA2 -0.325 3.722 3.960 0.145 0.000 0.306 195 G HA3 -0.325 3.722 3.960 0.145 0.000 0.306 195 G C 1.120 176.115 174.900 0.158 0.000 1.172 195 G CA 0.665 45.775 45.100 0.018 0.000 0.966 195 G HN 0.251 nan 8.290 nan 0.000 0.542 196 E N 1.505 121.804 120.200 0.165 0.000 2.476 196 E HA 0.101 4.538 4.350 0.145 0.000 0.199 196 E C 0.736 177.513 176.600 0.295 0.000 1.021 196 E CA -0.120 56.418 56.400 0.229 0.000 0.907 196 E CB 0.154 29.948 29.700 0.157 0.000 0.974 196 E HN 0.474 nan 8.360 nan 0.000 0.489 197 K N 1.211 121.766 120.400 0.259 0.000 2.543 197 K HA -0.049 4.358 4.320 0.145 0.000 0.279 197 K C 0.910 177.767 176.600 0.428 0.000 1.001 197 K CA 0.500 56.942 56.287 0.258 0.000 1.088 197 K CB 0.515 33.094 32.500 0.131 0.000 0.863 197 K HN -0.059 nan 8.250 nan 0.000 0.488 198 T N 2.198 116.954 114.554 0.337 0.000 3.035 198 T HA 0.105 4.542 4.350 0.145 0.000 0.259 198 T C 0.749 175.625 174.700 0.293 0.000 1.078 198 T CA 0.423 62.704 62.100 0.302 0.000 1.132 198 T CB 0.108 69.154 68.868 0.297 0.000 0.900 198 T HN 0.550 nan 8.240 nan 0.000 0.480 199 I N 1.577 122.310 120.570 0.272 0.000 2.692 199 I HA 0.529 4.786 4.170 0.145 0.000 0.293 199 I C -1.733 174.423 176.117 0.065 0.000 1.200 199 I CA -1.152 60.268 61.300 0.201 0.000 1.036 199 I CB 2.011 40.093 38.000 0.138 0.000 1.258 199 I HN -0.092 nan 8.210 nan 0.000 0.421 200 V N 4.141 124.094 119.914 0.065 0.000 2.914 200 V HA 0.749 4.956 4.120 0.145 0.000 0.314 200 V C -2.843 173.454 176.094 0.337 0.000 1.084 200 V CA -2.391 59.919 62.300 0.018 0.000 0.963 200 V CB 1.632 33.195 31.823 -0.432 0.000 1.025 200 V HN 0.554 nan 8.190 nan 0.000 0.432 201 P HA 0.027 nan 4.420 nan 0.000 0.267 201 P C 0.729 178.133 177.300 0.173 0.000 1.209 201 P CA 0.077 63.349 63.100 0.286 0.000 0.763 201 P CB 0.334 32.141 31.700 0.179 0.000 0.816 202 W N 4.914 126.229 121.300 0.024 0.000 2.262 202 W HA -0.379 4.369 4.660 0.146 0.000 0.331 202 W C 0.894 177.494 176.519 0.135 0.000 1.315 202 W CA 1.851 59.241 57.345 0.075 0.000 1.302 202 W CB -0.652 28.808 29.460 -0.001 0.000 1.128 202 W HN 0.258 nan 8.180 nan 0.000 0.482 203 K N 0.903 121.186 120.400 -0.195 0.000 2.049 203 K HA -0.252 4.155 4.320 0.145 0.000 0.219 203 K C 2.197 178.650 176.600 -0.244 0.000 1.056 203 K CA 2.957 59.101 56.287 -0.239 0.000 0.946 203 K CB -1.399 31.078 32.500 -0.038 0.000 0.723 203 K HN 0.193 nan 8.250 nan 0.000 0.453 204 S N 0.512 116.158 115.700 -0.089 0.000 2.353 204 S HA -0.154 4.403 4.470 0.145 0.000 0.222 204 S C 1.811 176.441 174.600 0.050 0.000 1.035 204 S CA 1.326 59.528 58.200 0.003 0.000 1.025 204 S CB -0.634 62.622 63.200 0.093 0.000 0.902 204 S HN 0.337 nan 8.310 nan 0.000 0.440 205 F N 2.976 122.858 119.950 -0.113 0.000 2.120 205 F HA -0.177 4.438 4.527 0.147 0.000 0.300 205 F C 2.532 178.243 175.800 -0.147 0.000 1.095 205 F CA 1.596 59.588 58.000 -0.012 0.000 1.249 205 F CB -0.227 38.676 39.000 -0.161 0.000 0.995 205 F HN 0.014 nan 8.300 nan 0.000 0.480 206 R N 0.296 120.471 120.500 -0.542 0.000 2.070 206 R HA -0.185 4.242 4.340 0.145 0.000 0.232 206 R C 2.272 178.406 176.300 -0.277 0.000 1.138 206 R CA 2.181 57.933 56.100 -0.580 0.000 0.936 206 R CB -0.597 29.255 30.300 -0.747 0.000 0.839 206 R HN 0.438 nan 8.270 nan 0.000 0.429 207 Q N -0.237 119.434 119.800 -0.215 0.000 2.030 207 Q HA -0.171 4.256 4.340 0.145 0.000 0.204 207 Q C 2.184 178.123 176.000 -0.101 0.000 0.986 207 Q CA 1.909 57.631 55.803 -0.136 0.000 0.843 207 Q CB -0.287 28.374 28.738 -0.128 0.000 0.904 207 Q HN 0.425 nan 8.270 nan 0.000 0.420 208 A N 1.068 123.808 122.820 -0.134 0.000 1.917 208 A HA -0.208 4.199 4.320 0.145 0.000 0.219 208 A C 2.077 179.678 177.584 0.027 0.000 1.182 208 A CA 1.512 53.442 52.037 -0.177 0.000 0.633 208 A CB -0.680 18.082 19.000 -0.396 0.000 0.819 208 A HN 0.356 nan 8.150 nan 0.000 0.448 209 L N -0.787 120.433 121.223 -0.005 0.000 2.056 209 L HA -0.155 4.272 4.340 0.145 0.000 0.207 209 L C 2.284 179.172 176.870 0.029 0.000 1.078 209 L CA 2.583 57.424 54.840 0.002 0.000 0.749 209 L CB -1.015 40.753 42.059 -0.485 0.000 0.901 209 L HN 0.634 nan 8.230 nan 0.000 0.433 210 H N -0.164 118.856 119.070 -0.083 0.000 2.489 210 H HA -0.132 4.511 4.556 0.145 0.000 0.295 210 H C 1.641 176.958 175.328 -0.019 0.000 1.082 210 H CA 1.492 57.515 56.048 -0.042 0.000 1.295 210 H CB 0.358 30.090 29.762 -0.051 0.000 1.380 210 H HN 0.425 nan 8.280 nan 0.000 0.548 211 E N 0.005 120.301 120.200 0.159 0.000 2.106 211 E HA -0.069 4.368 4.350 0.145 0.000 0.192 211 E C 2.479 179.099 176.600 0.033 0.000 0.984 211 E CA 0.899 57.360 56.400 0.103 0.000 0.806 211 E CB -0.131 29.585 29.700 0.027 0.000 0.750 211 E HN 0.403 nan 8.360 nan 0.000 0.458 212 V N -0.164 119.754 119.914 0.007 0.000 3.085 212 V HA 0.023 4.230 4.120 0.145 0.000 0.245 212 V C 0.361 176.222 176.094 -0.389 0.000 1.114 212 V CA 0.510 62.720 62.300 -0.151 0.000 1.108 212 V CB -0.071 31.701 31.823 -0.084 0.000 0.798 212 V HN 0.166 nan 8.190 nan 0.000 0.471 213 H N 0.429 119.434 119.070 -0.109 0.000 2.791 213 H HA 0.377 5.021 4.556 0.147 0.000 0.272 213 H C -2.816 172.340 175.328 -0.288 0.000 1.188 213 H CA -2.975 52.949 56.048 -0.207 0.000 1.436 213 H CB 0.880 30.461 29.762 -0.301 0.000 1.467 213 H HN 0.208 nan 8.280 nan 0.000 0.500 214 P HA -0.022 nan 4.420 nan 0.000 0.260 214 P C 0.246 177.350 177.300 -0.327 0.000 1.185 214 P CA 0.461 63.184 63.100 -0.629 0.000 0.763 214 P CB 0.444 31.946 31.700 -0.331 0.000 0.776 215 I N 2.702 123.100 120.570 -0.287 0.000 2.312 215 I HA 0.041 4.298 4.170 0.145 0.000 0.291 215 I C 1.554 177.759 176.117 0.146 0.000 1.031 215 I CA -0.036 61.311 61.300 0.079 0.000 1.293 215 I CB 0.905 39.032 38.000 0.212 0.000 1.403 215 I HN 0.368 nan 8.210 nan 0.000 0.484 216 S N 4.017 119.793 115.700 0.126 0.000 2.444 216 S HA -0.160 4.397 4.470 0.145 0.000 0.225 216 S C 0.926 175.601 174.600 0.125 0.000 1.042 216 S CA 1.795 60.063 58.200 0.113 0.000 1.132 216 S CB -0.171 63.086 63.200 0.096 0.000 1.099 216 S HN 0.862 nan 8.310 nan 0.000 0.417 217 S N -0.623 115.155 115.700 0.131 0.000 2.806 217 S HA 0.687 5.244 4.470 0.145 0.000 0.315 217 S C 1.097 175.779 174.600 0.135 0.000 1.127 217 S CA -0.293 57.977 58.200 0.116 0.000 0.918 217 S CB 1.208 64.463 63.200 0.091 0.000 1.240 217 S HN 0.349 nan 8.310 nan 0.000 0.552 218 G N -0.325 108.542 108.800 0.112 0.000 2.511 218 G HA2 0.089 4.136 3.960 0.145 0.000 0.217 218 G HA3 0.089 4.136 3.960 0.145 0.000 0.217 218 G C 1.051 176.028 174.900 0.128 0.000 1.133 218 G CA 0.260 45.432 45.100 0.120 0.000 0.792 218 G HN 0.537 nan 8.290 nan 0.000 0.539 219 L N -0.239 121.051 121.223 0.112 0.000 2.102 219 L HA 0.107 4.534 4.340 0.145 0.000 0.202 219 L C 2.638 179.599 176.870 0.151 0.000 1.076 219 L CA 1.140 56.045 54.840 0.107 0.000 0.761 219 L CB -0.337 41.769 42.059 0.078 0.000 0.921 219 L HN 0.284 nan 8.230 nan 0.000 0.444 220 E N 0.769 121.072 120.200 0.172 0.000 2.097 220 E HA -0.292 4.146 4.350 0.145 0.000 0.196 220 E C 2.153 178.968 176.600 0.358 0.000 1.000 220 E CA 1.540 58.095 56.400 0.258 0.000 0.804 220 E CB -0.012 29.832 29.700 0.239 0.000 0.740 220 E HN 0.445 nan 8.360 nan 0.000 0.454 221 A N 0.699 123.691 122.820 0.287 0.000 1.902 221 A HA -0.170 4.237 4.320 0.145 0.000 0.217 221 A C 2.171 179.903 177.584 0.247 0.000 1.181 221 A CA 1.591 53.827 52.037 0.332 0.000 0.623 221 A CB -0.393 18.829 19.000 0.371 0.000 0.818 221 A HN 0.302 nan 8.150 nan 0.000 0.443 222 M N -0.333 119.364 119.600 0.162 0.000 2.213 222 M HA -0.116 4.451 4.480 0.145 0.000 0.263 222 M C 2.414 178.739 176.300 0.041 0.000 1.062 222 M CA 1.466 56.786 55.300 0.032 0.000 1.105 222 M CB -1.480 31.143 32.600 0.039 0.000 1.385 222 M HN 0.510 nan 8.290 nan 0.000 0.417 223 A N 0.086 123.019 122.820 0.187 0.000 1.854 223 A HA -0.123 4.284 4.320 0.145 0.000 0.214 223 A C 2.195 180.006 177.584 0.378 0.000 1.192 223 A CA 1.127 53.349 52.037 0.309 0.000 0.611 223 A CB -0.930 18.301 19.000 0.384 0.000 0.832 223 A HN 0.380 nan 8.150 nan 0.000 0.442 224 L N 0.413 121.821 121.223 0.309 0.000 1.978 224 L HA -0.247 4.180 4.340 0.145 0.000 0.218 224 L C 2.416 179.155 176.870 -0.219 0.000 1.075 224 L CA 2.865 57.526 54.840 -0.298 0.000 0.767 224 L CB -0.659 41.164 42.059 -0.392 0.000 0.890 224 L HN 0.527 nan 8.230 nan 0.000 0.434 225 K N -0.858 119.329 120.400 -0.355 0.000 2.089 225 K HA -0.241 4.166 4.320 0.145 0.000 0.210 225 K C 2.099 178.475 176.600 -0.373 0.000 1.048 225 K CA 2.054 57.827 56.287 -0.857 0.000 0.926 225 K CB -0.299 31.182 32.500 -1.699 0.000 0.714 225 K HN 0.652 nan 8.250 nan 0.000 0.448 226 S N -0.492 115.117 115.700 -0.152 0.000 2.399 226 S HA -0.117 4.440 4.470 0.145 0.000 0.231 226 S C 1.916 176.657 174.600 0.235 0.000 1.022 226 S CA 1.644 59.872 58.200 0.046 0.000 0.983 226 S CB -0.622 62.644 63.200 0.109 0.000 0.803 226 S HN 0.348 nan 8.310 nan 0.000 0.480 227 T N 2.677 117.362 114.554 0.218 0.000 2.777 227 T HA 0.168 4.605 4.350 0.145 0.000 0.266 227 T C 1.766 176.586 174.700 0.201 0.000 1.040 227 T CA 1.416 63.687 62.100 0.285 0.000 1.141 227 T CB -0.362 68.721 68.868 0.358 0.000 0.868 227 T HN 0.398 nan 8.240 nan 0.000 0.444 228 I N 0.762 121.375 120.570 0.070 0.000 2.277 228 I HA -0.030 4.227 4.170 0.145 0.000 0.243 228 I C 1.505 177.635 176.117 0.022 0.000 1.094 228 I CA 0.772 62.089 61.300 0.027 0.000 1.393 228 I CB -0.194 37.702 38.000 -0.172 0.000 1.078 228 I HN 0.162 nan 8.210 nan 0.000 0.417 229 D N 2.452 122.852 120.400 -0.000 0.000 2.662 229 D HA -0.045 4.682 4.640 0.145 0.000 0.228 229 D C 1.193 177.558 176.300 0.109 0.000 1.090 229 D CA -0.004 54.014 54.000 0.030 0.000 1.118 229 D CB 0.442 41.210 40.800 -0.054 0.000 1.129 229 D HN 0.091 nan 8.370 nan 0.000 0.472 230 L N 1.449 122.727 121.223 0.091 0.000 2.265 230 L HA -0.143 4.284 4.340 0.145 0.000 0.215 230 L C 2.583 179.547 176.870 0.158 0.000 1.117 230 L CA 1.415 56.296 54.840 0.069 0.000 0.782 230 L CB -0.813 41.145 42.059 -0.170 0.000 0.914 230 L HN 0.349 nan 8.230 nan 0.000 0.441 231 T N -6.239 108.394 114.554 0.131 0.000 3.122 231 T HA 0.055 4.492 4.350 0.145 0.000 0.250 231 T C 0.869 175.573 174.700 0.007 0.000 1.067 231 T CA -0.113 62.036 62.100 0.083 0.000 0.966 231 T CB -1.110 67.808 68.868 0.083 0.000 1.002 231 T HN 0.192 nan 8.240 nan 0.000 0.542 232 C N 4.107 123.421 119.300 0.023 0.000 2.977 232 C HA -0.108 4.439 4.460 0.145 0.000 0.252 232 C C 1.006 175.960 174.990 -0.061 0.000 1.310 232 C CA 0.713 59.703 59.018 -0.045 0.000 2.393 232 C CB -2.534 25.146 27.740 -0.100 0.000 1.512 232 C HN 0.963 nan 8.230 nan 0.000 0.453 233 N N -1.091 117.594 118.700 -0.025 0.000 2.381 233 N HA 0.067 4.894 4.740 0.145 0.000 0.257 233 N C -0.101 175.389 175.510 -0.034 0.000 1.409 233 N CA 0.306 53.348 53.050 -0.014 0.000 0.836 233 N CB 0.104 38.614 38.487 0.038 0.000 1.384 233 N HN 0.578 nan 8.380 nan 0.000 0.490 234 D N -0.060 120.294 120.400 -0.077 0.000 2.955 234 D HA -0.235 4.492 4.640 0.145 0.000 0.226 234 D C -1.111 175.105 176.300 -0.140 0.000 1.178 234 D CA 1.187 55.111 54.000 -0.127 0.000 0.808 234 D CB -1.391 39.297 40.800 -0.186 0.000 1.099 234 D HN 0.451 nan 8.370 nan 0.000 0.421 235 Y N -0.651 119.710 120.300 0.103 0.000 2.477 235 Y HA 0.473 5.109 4.550 0.143 0.000 0.347 235 Y C 0.292 176.262 175.900 0.116 0.000 0.981 235 Y CA -1.053 57.121 58.100 0.125 0.000 1.033 235 Y CB 1.386 39.902 38.460 0.092 0.000 1.245 235 Y HN -0.193 nan 8.280 nan 0.000 0.455 236 I N 3.024 123.778 120.570 0.306 0.000 2.355 236 I HA 0.298 4.555 4.170 0.145 0.000 0.288 236 I C 0.055 176.273 176.117 0.168 0.000 0.999 236 I CA -0.627 60.742 61.300 0.115 0.000 1.163 236 I CB 1.053 38.934 38.000 -0.197 0.000 1.316 236 I HN 0.614 nan 8.210 nan 0.000 0.454 237 S N 4.888 120.676 115.700 0.148 0.000 2.608 237 S HA 0.327 4.884 4.470 0.145 0.000 0.291 237 S C 1.138 175.614 174.600 -0.207 0.000 1.146 237 S CA -0.602 57.661 58.200 0.105 0.000 1.043 237 S CB 2.319 65.620 63.200 0.170 0.000 1.037 237 S HN 0.455 nan 8.310 nan 0.000 0.520 238 V N 2.303 121.864 119.914 -0.588 0.000 2.363 238 V HA -0.182 4.025 4.120 0.145 0.000 0.254 238 V C 1.693 177.316 176.094 -0.785 0.000 1.074 238 V CA 2.660 64.250 62.300 -1.184 0.000 1.069 238 V CB -1.143 30.050 31.823 -1.050 0.000 0.659 238 V HN 0.908 nan 8.190 nan 0.000 0.455 239 F N 1.267 120.698 119.950 -0.865 0.000 2.113 239 F HA -0.113 4.498 4.527 0.141 0.000 0.297 239 F C 2.340 177.949 175.800 -0.318 0.000 1.103 239 F CA 2.390 59.927 58.000 -0.771 0.000 1.248 239 F CB -0.344 38.332 39.000 -0.539 0.000 0.999 239 F HN 0.293 nan 8.300 nan 0.000 0.475 240 E N -0.447 119.717 120.200 -0.060 0.000 2.077 240 E HA -0.256 4.181 4.350 0.145 0.000 0.193 240 E C 2.129 178.673 176.600 -0.093 0.000 0.989 240 E CA 1.544 57.913 56.400 -0.051 0.000 0.800 240 E CB -0.616 29.118 29.700 0.057 0.000 0.746 240 E HN 0.493 nan 8.360 nan 0.000 0.452 241 F N 2.540 122.352 119.950 -0.230 0.000 2.095 241 F HA -0.258 4.359 4.527 0.151 0.000 0.298 241 F C 1.942 177.734 175.800 -0.012 0.000 1.104 241 F CA 2.111 60.051 58.000 -0.100 0.000 1.232 241 F CB -0.358 38.573 39.000 -0.114 0.000 0.987 241 F HN -0.071 nan 8.300 nan 0.000 0.475 242 D N 0.263 120.479 120.400 -0.306 0.000 2.104 242 D HA -0.226 4.501 4.640 0.145 0.000 0.194 242 D C 2.296 178.420 176.300 -0.294 0.000 0.994 242 D CA 2.128 55.941 54.000 -0.311 0.000 0.830 242 D CB -0.392 40.298 40.800 -0.184 0.000 0.959 242 D HN 0.444 nan 8.370 nan 0.000 0.452 243 I N -0.374 119.986 120.570 -0.349 0.000 2.208 243 I HA -0.231 4.026 4.170 0.145 0.000 0.245 243 I C 2.120 178.123 176.117 -0.189 0.000 1.097 243 I CA 0.785 61.900 61.300 -0.307 0.000 1.363 243 I CB -0.373 37.407 38.000 -0.368 0.000 1.051 243 I HN 0.079 nan 8.210 nan 0.000 0.413 244 F N 2.122 121.934 119.950 -0.229 0.000 2.026 244 F HA -0.322 4.295 4.527 0.150 0.000 0.296 244 F C 2.873 178.660 175.800 -0.022 0.000 1.133 244 F CA 2.518 60.481 58.000 -0.062 0.000 1.188 244 F CB -0.714 38.261 39.000 -0.042 0.000 0.968 244 F HN 0.124 nan 8.300 nan 0.000 0.476 245 T N -1.146 113.477 114.554 0.115 0.000 2.802 245 T HA -0.279 4.158 4.350 0.145 0.000 0.269 245 T C 2.121 176.814 174.700 -0.012 0.000 1.062 245 T CA 1.654 63.796 62.100 0.070 0.000 1.133 245 T CB -0.643 68.154 68.868 -0.118 0.000 0.852 245 T HN 0.358 nan 8.240 nan 0.000 0.485 246 R N 0.364 120.794 120.500 -0.117 0.000 2.062 246 R HA 0.220 4.647 4.340 0.145 0.000 0.226 246 R C 2.570 178.748 176.300 -0.202 0.000 1.125 246 R CA 0.828 56.852 56.100 -0.128 0.000 0.966 246 R CB -0.354 29.853 30.300 -0.156 0.000 0.861 246 R HN 0.405 nan 8.270 nan 0.000 0.433 247 L N -0.522 120.466 121.223 -0.392 0.000 2.083 247 L HA -0.138 4.289 4.340 0.145 0.000 0.209 247 L C 1.272 177.778 176.870 -0.606 0.000 1.083 247 L CA 1.257 55.712 54.840 -0.640 0.000 0.752 247 L CB -0.153 41.239 42.059 -1.113 0.000 0.899 247 L HN 0.141 nan 8.230 nan 0.000 0.433 248 F N -0.395 119.411 119.950 -0.240 0.000 2.641 248 F HA 0.120 4.741 4.527 0.156 0.000 0.302 248 F C 1.352 177.091 175.800 -0.101 0.000 1.098 248 F CA -0.888 56.977 58.000 -0.225 0.000 1.318 248 F CB -0.469 38.221 39.000 -0.516 0.000 1.035 248 F HN 0.145 nan 8.300 nan 0.000 0.551 249 Q N 2.378 122.216 119.800 0.063 0.000 2.539 249 Q HA 0.103 4.530 4.340 0.145 0.000 0.268 249 Q C -2.375 173.717 176.000 0.154 0.000 1.109 249 Q CA -1.534 54.346 55.803 0.128 0.000 0.968 249 Q CB -0.635 28.170 28.738 0.111 0.000 1.309 249 Q HN 0.045 nan 8.270 nan 0.000 0.497 250 P HA -0.123 nan 4.420 nan 0.000 0.274 250 P C -0.116 177.321 177.300 0.228 0.000 1.231 250 P CA -0.381 62.839 63.100 0.200 0.000 0.790 250 P CB 0.456 32.265 31.700 0.182 0.000 0.951 251 W N 3.452 124.829 121.300 0.128 0.000 2.350 251 W HA -0.210 4.535 4.660 0.142 0.000 0.289 251 W C 1.591 178.238 176.519 0.212 0.000 1.215 251 W CA 2.296 59.743 57.345 0.169 0.000 1.236 251 W CB -1.026 28.555 29.460 0.201 0.000 1.130 251 W HN 0.463 nan 8.180 nan 0.000 0.541 252 S N 1.155 117.053 115.700 0.330 0.000 2.378 252 S HA -0.286 4.271 4.470 0.145 0.000 0.229 252 S C 1.562 176.220 174.600 0.097 0.000 1.052 252 S CA 2.180 60.532 58.200 0.253 0.000 1.084 252 S CB -1.304 62.020 63.200 0.206 0.000 0.950 252 S HN 0.310 nan 8.310 nan 0.000 0.440 253 S N 1.080 116.770 115.700 -0.016 0.000 2.526 253 S HA 0.464 5.021 4.470 0.145 0.000 0.245 253 S C 0.833 175.264 174.600 -0.281 0.000 1.103 253 S CA -0.370 57.759 58.200 -0.118 0.000 1.095 253 S CB 0.202 63.414 63.200 0.020 0.000 0.826 253 S HN 0.272 nan 8.310 nan 0.000 0.468 254 L N 2.100 122.964 121.223 -0.599 0.000 2.013 254 L HA -0.220 4.207 4.340 0.145 0.000 0.239 254 L C 2.023 178.742 176.870 -0.251 0.000 1.100 254 L CA 2.195 56.746 54.840 -0.483 0.000 0.826 254 L CB -0.949 40.608 42.059 -0.837 0.000 0.921 254 L HN 0.552 nan 8.230 nan 0.000 0.445 255 L N -1.201 119.813 121.223 -0.349 0.000 2.131 255 L HA -0.205 4.222 4.340 0.145 0.000 0.210 255 L C 2.675 179.615 176.870 0.116 0.000 1.092 255 L CA 1.459 56.299 54.840 0.001 0.000 0.759 255 L CB -0.592 41.462 42.059 -0.008 0.000 0.903 255 L HN 0.351 nan 8.230 nan 0.000 0.435 256 R N -0.062 120.435 120.500 -0.006 0.000 2.115 256 R HA -0.088 4.339 4.340 0.145 0.000 0.230 256 R C 2.060 178.403 176.300 0.071 0.000 1.111 256 R CA 1.136 57.256 56.100 0.035 0.000 0.976 256 R CB -0.372 29.940 30.300 0.020 0.000 0.870 256 R HN 0.460 nan 8.270 nan 0.000 0.445 257 N N 0.263 119.016 118.700 0.088 0.000 2.135 257 N HA -0.186 4.641 4.740 0.145 0.000 0.186 257 N C 1.420 176.966 175.510 0.061 0.000 1.027 257 N CA 1.067 54.169 53.050 0.087 0.000 0.849 257 N CB -0.501 38.043 38.487 0.095 0.000 1.002 257 N HN 0.295 nan 8.380 nan 0.000 0.425 258 W N 2.782 123.982 121.300 -0.167 0.000 2.318 258 W HA -0.190 4.551 4.660 0.135 0.000 0.313 258 W C 1.857 178.251 176.519 -0.208 0.000 1.221 258 W CA 1.575 58.656 57.345 -0.440 0.000 1.266 258 W CB -0.880 28.127 29.460 -0.756 0.000 1.150 258 W HN 0.059 nan 8.180 nan 0.000 0.496 259 N N -0.357 118.177 118.700 -0.275 0.000 2.094 259 N HA -0.198 4.629 4.740 0.145 0.000 0.191 259 N C 1.834 177.179 175.510 -0.275 0.000 1.023 259 N CA 2.635 55.423 53.050 -0.437 0.000 0.857 259 N CB -0.585 37.798 38.487 -0.173 0.000 1.013 259 N HN 0.080 nan 8.380 nan 0.000 0.426 260 S N -0.601 115.034 115.700 -0.108 0.000 2.496 260 S HA 0.149 4.706 4.470 0.145 0.000 0.224 260 S C 1.421 176.039 174.600 0.031 0.000 0.996 260 S CA 0.419 58.614 58.200 -0.008 0.000 0.927 260 S CB 0.225 63.483 63.200 0.096 0.000 0.774 260 S HN 0.261 nan 8.310 nan 0.000 0.524 261 L N -0.304 120.889 121.223 -0.050 0.000 2.693 261 L HA 0.424 4.851 4.340 0.145 0.000 0.235 261 L C 1.592 178.508 176.870 0.077 0.000 1.127 261 L CA 0.334 55.171 54.840 -0.005 0.000 0.914 261 L CB 0.177 42.125 42.059 -0.186 0.000 1.193 261 L HN 0.334 nan 8.230 nan 0.000 0.502 262 A N -1.414 121.318 122.820 -0.147 0.000 1.704 262 A HA 0.148 4.555 4.320 0.145 0.000 0.205 262 A C 1.605 179.022 177.584 -0.278 0.000 1.837 262 A CA 0.225 52.081 52.037 -0.301 0.000 1.364 262 A CB 0.052 18.581 19.000 -0.786 0.000 1.377 262 A HN -0.079 nan 8.150 nan 0.000 0.390 263 V N 1.447 121.017 119.914 -0.572 0.000 2.453 263 V HA -0.088 4.119 4.120 0.145 0.000 0.247 263 V C 2.123 178.097 176.094 -0.200 0.000 1.048 263 V CA 2.336 64.351 62.300 -0.474 0.000 1.049 263 V CB -0.715 30.672 31.823 -0.726 0.000 0.672 263 V HN 0.791 nan 8.190 nan 0.000 0.457 264 T N -3.676 110.798 114.554 -0.134 0.000 3.200 264 T HA 0.185 4.622 4.350 0.145 0.000 0.284 264 T C 0.183 174.893 174.700 0.018 0.000 1.009 264 T CA -0.233 61.833 62.100 -0.056 0.000 0.907 264 T CB -0.208 68.616 68.868 -0.073 0.000 1.120 264 T HN 0.394 nan 8.240 nan 0.000 0.534 265 H N 2.898 121.961 119.070 -0.011 0.000 2.685 265 H HA 0.359 5.010 4.556 0.157 0.000 0.307 265 H C -2.006 173.338 175.328 0.026 0.000 1.017 265 H CA -2.414 53.669 56.048 0.058 0.000 1.237 265 H CB 2.414 32.284 29.762 0.181 0.000 1.409 265 H HN -0.046 nan 8.280 nan 0.000 0.488 266 P HA -0.134 nan 4.420 nan 0.000 0.219 266 P C 1.276 178.604 177.300 0.047 0.000 1.144 266 P CA 1.316 64.480 63.100 0.106 0.000 0.806 266 P CB 0.103 31.818 31.700 0.026 0.000 0.771 267 G N -1.372 107.550 108.800 0.202 0.000 2.430 267 G HA2 -0.198 3.849 3.960 0.145 0.000 0.216 267 G HA3 -0.198 3.849 3.960 0.145 0.000 0.216 267 G C 0.331 174.539 174.900 -1.154 0.000 1.146 267 G CA -0.159 44.746 45.100 -0.325 0.000 0.793 267 G HN 0.263 nan 8.290 nan 0.000 0.537 268 Y N 2.060 121.566 120.300 -1.324 0.000 2.650 268 Y HA 0.324 4.958 4.550 0.140 0.000 0.331 268 Y C -0.079 175.550 175.900 -0.451 0.000 1.165 268 Y CA -0.658 56.778 58.100 -1.107 0.000 1.473 268 Y CB 0.306 38.496 38.460 -0.450 0.000 1.224 268 Y HN -0.104 nan 8.280 nan 0.000 0.533 269 M N 7.684 126.557 119.600 -1.213 0.000 2.072 269 M HA 0.360 4.927 4.480 0.145 0.000 0.331 269 M C 0.806 176.581 176.300 -0.875 0.000 1.004 269 M CA -0.655 54.164 55.300 -0.802 0.000 0.952 269 M CB 0.532 32.904 32.600 -0.380 0.000 1.511 269 M HN 0.872 nan 8.290 nan 0.000 0.422 270 A N 3.810 126.260 122.820 -0.616 0.000 3.104 270 A HA -0.081 4.326 4.320 0.145 0.000 0.180 270 A C 0.229 177.844 177.584 0.051 0.000 0.863 270 A CA 1.489 53.484 52.037 -0.070 0.000 1.125 270 A CB -0.633 18.542 19.000 0.293 0.000 0.775 270 A HN 0.637 nan 8.150 nan 0.000 0.552 271 F N 0.407 120.368 119.950 0.019 0.000 2.573 271 F HA 0.489 5.117 4.527 0.169 0.000 0.349 271 F C -0.021 175.809 175.800 0.049 0.000 1.213 271 F CA 0.095 58.137 58.000 0.070 0.000 1.300 271 F CB -0.325 38.731 39.000 0.094 0.000 1.661 271 F HN 0.086 nan 8.300 nan 0.000 0.616 272 L N 0.555 121.855 121.223 0.128 0.000 2.322 272 L HA 0.614 5.041 4.340 0.145 0.000 0.269 272 L C 0.586 177.517 176.870 0.102 0.000 1.012 272 L CA -0.814 54.083 54.840 0.095 0.000 0.815 272 L CB 2.334 44.408 42.059 0.026 0.000 1.295 272 L HN 0.332 nan 8.230 nan 0.000 0.438 273 T N -2.616 112.003 114.554 0.109 0.000 2.922 273 T HA 0.198 4.635 4.350 0.145 0.000 0.281 273 T C 0.888 175.676 174.700 0.147 0.000 1.005 273 T CA -0.224 61.958 62.100 0.137 0.000 0.982 273 T CB 0.794 69.751 68.868 0.149 0.000 1.158 273 T HN 0.487 nan 8.240 nan 0.000 0.566 274 Y N 0.999 121.340 120.300 0.067 0.000 2.097 274 Y HA -0.162 4.442 4.550 0.089 0.000 0.282 274 Y C 2.174 178.109 175.900 0.059 0.000 1.152 274 Y CA 2.509 60.649 58.100 0.066 0.000 1.136 274 Y CB -0.588 37.908 38.460 0.060 0.000 0.975 274 Y HN 0.727 nan 8.280 nan 0.000 0.498 275 D N 0.134 120.727 120.400 0.321 0.000 2.092 275 D HA -0.214 4.513 4.640 0.145 0.000 0.193 275 D C 1.968 178.322 176.300 0.091 0.000 0.994 275 D CA 1.971 56.096 54.000 0.208 0.000 0.828 275 D CB -0.432 40.463 40.800 0.159 0.000 0.963 275 D HN 0.583 nan 8.370 nan 0.000 0.450 276 E N 0.442 120.688 120.200 0.077 0.000 2.130 276 E HA -0.134 4.303 4.350 0.145 0.000 0.196 276 E C 2.350 178.954 176.600 0.006 0.000 0.998 276 E CA 0.672 57.096 56.400 0.040 0.000 0.806 276 E CB 0.048 29.778 29.700 0.049 0.000 0.738 276 E HN 0.140 nan 8.360 nan 0.000 0.459 277 V N 1.479 121.382 119.914 -0.018 0.000 2.358 277 V HA -0.247 3.960 4.120 0.145 0.000 0.246 277 V C 2.366 178.428 176.094 -0.054 0.000 1.047 277 V CA 1.829 64.101 62.300 -0.047 0.000 1.035 277 V CB -0.441 31.329 31.823 -0.089 0.000 0.658 277 V HN 0.190 nan 8.190 nan 0.000 0.452 278 K N 0.519 120.866 120.400 -0.088 0.000 2.025 278 K HA -0.120 4.287 4.320 0.145 0.000 0.207 278 K C 2.280 178.872 176.600 -0.014 0.000 1.049 278 K CA 1.409 57.663 56.287 -0.055 0.000 0.933 278 K CB -0.392 32.085 32.500 -0.038 0.000 0.714 278 K HN 0.370 nan 8.250 nan 0.000 0.438 279 A N 1.860 124.679 122.820 -0.002 0.000 1.892 279 A HA -0.253 4.154 4.320 0.145 0.000 0.218 279 A C 2.189 179.752 177.584 -0.034 0.000 1.188 279 A CA 1.996 54.030 52.037 -0.006 0.000 0.631 279 A CB -0.683 18.320 19.000 0.006 0.000 0.822 279 A HN 0.472 nan 8.150 nan 0.000 0.447 280 R N -0.538 119.942 120.500 -0.034 0.000 2.062 280 R HA 0.043 4.470 4.340 0.145 0.000 0.231 280 R C 1.915 178.165 176.300 -0.083 0.000 1.136 280 R CA 1.315 57.380 56.100 -0.059 0.000 0.948 280 R CB -0.405 29.878 30.300 -0.028 0.000 0.845 280 R HN 0.471 nan 8.270 nan 0.000 0.430 281 L N 1.273 122.493 121.223 -0.004 0.000 2.450 281 L HA -0.138 4.289 4.340 0.145 0.000 0.224 281 L C 2.122 178.993 176.870 0.002 0.000 1.149 281 L CA 0.737 55.617 54.840 0.068 0.000 0.816 281 L CB -0.292 41.845 42.059 0.131 0.000 0.932 281 L HN 0.412 nan 8.230 nan 0.000 0.449 282 Q N 0.610 120.378 119.800 -0.054 0.000 2.291 282 Q HA -0.203 4.224 4.340 0.145 0.000 0.206 282 Q C 1.974 177.906 176.000 -0.114 0.000 0.976 282 Q CA 1.205 56.978 55.803 -0.049 0.000 0.875 282 Q CB -0.019 28.696 28.738 -0.038 0.000 0.927 282 Q HN 0.672 nan 8.270 nan 0.000 0.450 283 K N -1.349 118.865 120.400 -0.310 0.000 2.432 283 K HA -0.020 4.387 4.320 0.145 0.000 0.196 283 K C 0.614 176.978 176.600 -0.394 0.000 1.038 283 K CA 0.681 56.710 56.287 -0.430 0.000 0.986 283 K CB 0.116 32.234 32.500 -0.637 0.000 0.782 283 K HN 0.004 nan 8.250 nan 0.000 0.485 284 F N 0.963 120.949 119.950 0.060 0.000 2.688 284 F HA 0.319 4.928 4.527 0.138 0.000 0.310 284 F C 1.422 177.285 175.800 0.104 0.000 1.098 284 F CA -1.786 56.264 58.000 0.084 0.000 1.228 284 F CB -0.270 38.789 39.000 0.098 0.000 1.042 284 F HN -0.105 nan 8.300 nan 0.000 0.557 285 I N 0.161 120.839 120.570 0.180 0.000 2.367 285 I HA -0.396 3.861 4.170 0.145 0.000 0.260 285 I C 0.818 177.053 176.117 0.196 0.000 1.078 285 I CA 2.039 63.426 61.300 0.146 0.000 1.388 285 I CB 0.042 38.105 38.000 0.106 0.000 1.067 285 I HN 0.260 nan 8.210 nan 0.000 0.450 286 H N 0.487 119.627 119.070 0.116 0.000 2.901 286 H HA 0.261 4.905 4.556 0.147 0.000 0.227 286 H C -0.547 174.859 175.328 0.129 0.000 1.390 286 H CA -0.348 55.759 56.048 0.099 0.000 1.120 286 H CB 0.269 30.070 29.762 0.065 0.000 2.131 286 H HN 0.119 nan 8.280 nan 0.000 0.549 287 K N 2.463 123.021 120.400 0.263 0.000 3.122 287 K HA 0.216 4.623 4.320 0.145 0.000 0.193 287 K C -2.780 173.990 176.600 0.282 0.000 1.141 287 K CA -1.853 54.596 56.287 0.271 0.000 0.975 287 K CB 0.672 33.342 32.500 0.285 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 0.646 178.004 177.300 0.097 0.000 1.136 288 P CA 1.543 64.710 63.100 0.112 0.000 0.761 288 P CB 0.360 32.091 31.700 0.052 0.000 0.724 289 G N 2.281 111.123 108.800 0.071 0.000 2.391 289 G HA2 -0.198 3.849 3.960 0.145 0.000 0.204 289 G HA3 -0.198 3.849 3.960 0.145 0.000 0.204 289 G C 0.197 175.205 174.900 0.181 0.000 1.012 289 G CA -0.082 44.943 45.100 -0.124 0.000 0.651 289 G HN 0.604 nan 8.290 nan 0.000 0.494 290 S N 1.517 117.404 115.700 0.313 0.000 2.546 290 S HA 0.518 5.075 4.470 0.145 0.000 0.290 290 S C -0.293 174.560 174.600 0.421 0.000 1.262 290 S CA 0.879 59.278 58.200 0.333 0.000 1.083 290 S CB -0.080 63.284 63.200 0.274 0.000 0.859 290 S HN 1.287 nan 8.310 nan 0.000 0.495 291 Y N 0.872 121.340 120.300 0.280 0.000 2.581 291 Y HA 0.799 5.427 4.550 0.131 0.000 0.337 291 Y C -1.047 175.001 175.900 0.247 0.000 1.108 291 Y CA -1.755 56.526 58.100 0.302 0.000 1.033 291 Y CB 0.910 39.593 38.460 0.372 0.000 1.318 291 Y HN 0.563 nan 8.280 nan 0.000 0.459 292 I N 0.662 121.395 120.570 0.271 0.000 2.894 292 I HA 0.875 5.132 4.170 0.145 0.000 0.302 292 I C -1.749 174.528 176.117 0.266 0.000 1.188 292 I CA -1.249 60.122 61.300 0.117 0.000 1.014 292 I CB 2.578 40.570 38.000 -0.014 0.000 1.242 292 I HN 0.642 nan 8.210 nan 0.000 0.430 293 F N 2.210 122.160 119.950 0.001 0.000 2.577 293 F HA 0.939 5.534 4.527 0.113 0.000 0.318 293 F C -0.226 175.643 175.800 0.115 0.000 1.065 293 F CA -0.887 57.130 58.000 0.028 0.000 0.929 293 F CB 1.387 40.314 39.000 -0.122 0.000 1.237 293 F HN 0.886 nan 8.300 nan 0.000 0.468 294 R N 0.792 121.541 120.500 0.414 0.000 2.844 294 R HA 0.763 5.190 4.340 0.145 0.000 0.264 294 R C -2.119 174.400 176.300 0.364 0.000 1.077 294 R CA -1.125 55.172 56.100 0.328 0.000 0.953 294 R CB 0.837 31.188 30.300 0.086 0.000 1.272 294 R HN 0.568 nan 8.270 nan 0.000 0.447 295 L N 1.181 122.448 121.223 0.074 0.000 2.371 295 L HA 0.350 4.777 4.340 0.145 0.000 0.272 295 L C 0.352 177.194 176.870 -0.045 0.000 1.124 295 L CA 0.402 55.135 54.840 -0.179 0.000 0.816 295 L CB 1.591 43.512 42.059 -0.231 0.000 1.129 295 L HN 0.730 nan 8.230 nan 0.000 0.448 296 S N 1.436 117.088 115.700 -0.081 0.000 2.592 296 S HA 0.073 4.630 4.470 0.145 0.000 0.271 296 S C 1.004 175.637 174.600 0.055 0.000 1.326 296 S CA -0.496 57.715 58.200 0.019 0.000 1.024 296 S CB 0.814 64.020 63.200 0.010 0.000 0.921 296 S HN 0.830 nan 8.310 nan 0.000 0.527 297 C N 2.784 122.135 119.300 0.086 0.000 2.518 297 C HA 0.120 4.667 4.460 0.145 0.000 0.283 297 C C 2.778 177.812 174.990 0.074 0.000 1.351 297 C CA 1.196 60.260 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 1.059 nan 8.230 nan 0.000 0.502 298 T N -1.660 112.940 114.554 0.075 0.000 2.976 298 T HA 0.079 4.516 4.350 0.145 0.000 0.257 298 T C 1.217 175.962 174.700 0.076 0.000 1.051 298 T CA 0.477 62.621 62.100 0.074 0.000 1.141 298 T CB -0.339 68.567 68.868 0.063 0.000 0.881 298 T HN 0.491 nan 8.240 nan 0.000 0.461 299 R N 1.667 122.208 120.500 0.068 0.000 4.017 299 R HA 0.426 4.853 4.340 0.145 0.000 0.272 299 R C -0.379 175.928 176.300 0.011 0.000 1.516 299 R CA -0.327 55.807 56.100 0.057 0.000 1.519 299 R CB -0.294 30.053 30.300 0.078 0.000 1.422 299 R HN 0.393 nan 8.270 nan 0.000 0.719 300 L N 0.786 122.028 121.223 0.031 0.000 2.653 300 L HA -0.167 4.260 4.340 0.145 0.000 0.288 300 L C 1.287 178.092 176.870 -0.109 0.000 1.243 300 L CA 1.438 56.272 54.840 -0.011 0.000 0.906 300 L CB 0.292 42.401 42.059 0.083 0.000 1.154 300 L HN 0.878 nan 8.230 nan 0.000 0.498 301 G N 2.390 111.055 108.800 -0.226 0.000 2.176 301 G HA2 -0.202 3.845 3.960 0.145 0.000 0.232 301 G HA3 -0.202 3.845 3.960 0.145 0.000 0.232 301 G C 0.003 174.688 174.900 -0.358 0.000 0.986 301 G CA -0.102 44.821 45.100 -0.294 0.000 0.643 301 G HN 0.585 nan 8.290 nan 0.000 0.522 302 Q N -1.523 118.061 119.800 -0.361 0.000 2.451 302 Q HA 0.591 5.018 4.340 0.145 0.000 0.281 302 Q C -0.740 174.983 176.000 -0.461 0.000 1.099 302 Q CA -1.076 54.505 55.803 -0.370 0.000 0.806 302 Q CB 1.613 30.252 28.738 -0.165 0.000 1.419 302 Q HN 0.294 nan 8.270 nan 0.000 0.427 303 W N 0.334 121.541 121.300 -0.156 0.000 2.215 303 W HA 0.556 5.275 4.660 0.100 0.000 0.342 303 W C 0.021 176.493 176.519 -0.078 0.000 1.237 303 W CA -0.423 56.851 57.345 -0.119 0.000 1.283 303 W CB 0.946 30.302 29.460 -0.175 0.000 1.131 303 W HN 0.608 nan 8.180 nan 0.000 0.606 304 A N 3.716 126.729 122.820 0.321 0.000 2.943 304 A HA 0.446 4.853 4.320 0.145 0.000 0.327 304 A C -0.607 177.095 177.584 0.197 0.000 1.141 304 A CA -0.639 51.517 52.037 0.199 0.000 0.773 304 A CB -0.403 18.698 19.000 0.168 0.000 1.143 304 A HN 0.589 nan 8.150 nan 0.000 0.463 305 I N 1.275 121.917 120.570 0.120 0.000 2.813 305 I HA 0.246 4.503 4.170 0.145 0.000 0.287 305 I C 1.079 177.301 176.117 0.175 0.000 1.196 305 I CA 0.644 61.996 61.300 0.086 0.000 1.421 305 I CB 1.063 38.961 38.000 -0.170 0.000 1.365 305 I HN 0.558 nan 8.210 nan 0.000 0.591 306 G N 5.849 114.801 108.800 0.253 0.000 2.644 306 G HA2 0.579 4.626 3.960 0.145 0.000 0.300 306 G HA3 0.579 4.626 3.960 0.145 0.000 0.300 306 G C -1.314 173.869 174.900 0.471 0.000 1.395 306 G CA -0.258 45.009 45.100 0.277 0.000 0.964 306 G HN 0.549 nan 8.290 nan 0.000 0.511 307 Y N 0.304 120.728 120.300 0.207 0.000 2.638 307 Y HA 0.791 5.421 4.550 0.133 0.000 0.339 307 Y C -1.334 174.667 175.900 0.169 0.000 1.084 307 Y CA -2.500 55.759 58.100 0.266 0.000 1.068 307 Y CB 1.271 39.944 38.460 0.354 0.000 1.294 307 Y HN 0.333 nan 8.280 nan 0.000 0.480 308 V N 2.861 122.833 119.914 0.097 0.000 2.334 308 V HA 0.386 4.593 4.120 0.145 0.000 0.281 308 V C -0.046 175.991 176.094 -0.096 0.000 1.016 308 V CA -0.460 61.809 62.300 -0.052 0.000 0.832 308 V CB 0.957 32.834 31.823 0.089 0.000 0.999 308 V HN 0.990 nan 8.190 nan 0.000 0.439 309 T N 2.376 116.785 114.554 -0.243 0.000 2.918 309 T HA 0.387 4.824 4.350 0.145 0.000 0.302 309 T C 1.555 176.198 174.700 -0.094 0.000 1.045 309 T CA 0.099 62.114 62.100 -0.143 0.000 1.114 309 T CB 1.494 70.249 68.868 -0.189 0.000 0.965 309 T HN 0.807 nan 8.240 nan 0.000 0.540 310 A N 2.263 125.074 122.820 -0.014 0.000 2.009 310 A HA -0.187 4.220 4.320 0.145 0.000 0.222 310 A C 1.534 179.070 177.584 -0.081 0.000 1.175 310 A CA 1.994 54.014 52.037 -0.028 0.000 0.651 310 A CB -1.152 17.851 19.000 0.005 0.000 0.815 310 A HN 1.027 nan 8.150 nan 0.000 0.459 311 D N -2.179 118.161 120.400 -0.100 0.000 2.538 311 D HA 0.400 5.127 4.640 0.145 0.000 0.234 311 D C 0.845 176.973 176.300 -0.286 0.000 1.191 311 D CA 0.382 54.315 54.000 -0.112 0.000 0.828 311 D CB -0.786 39.992 40.800 -0.036 0.000 0.981 311 D HN 0.610 nan 8.370 nan 0.000 0.490 312 G N 0.308 108.746 108.800 -0.603 0.000 2.338 312 G HA2 -0.330 3.717 3.960 0.145 0.000 0.296 312 G HA3 -0.330 3.717 3.960 0.145 0.000 0.296 312 G C -0.351 174.371 174.900 -0.296 0.000 1.040 312 G CA -0.126 44.448 45.100 -0.875 0.000 1.004 312 G HN 0.518 nan 8.290 nan 0.000 0.509 313 N N -1.263 117.311 118.700 -0.210 0.000 2.265 313 N HA 0.705 5.532 4.740 0.145 0.000 0.300 313 N C -0.182 175.228 175.510 -0.167 0.000 1.148 313 N CA -0.779 52.188 53.050 -0.138 0.000 0.772 313 N CB 1.297 39.715 38.487 -0.116 0.000 1.434 313 N HN 0.134 nan 8.380 nan 0.000 0.481 314 I N 2.851 123.356 120.570 -0.108 0.000 2.330 314 I HA 0.319 4.576 4.170 0.145 0.000 0.286 314 I C -0.606 175.452 176.117 -0.098 0.000 1.025 314 I CA -0.325 60.912 61.300 -0.105 0.000 1.197 314 I CB 0.345 38.328 38.000 -0.029 0.000 1.358 314 I HN 0.236 nan 8.210 nan 0.000 0.467 315 L N 6.110 127.215 121.223 -0.198 0.000 2.304 315 L HA 0.604 5.031 4.340 0.145 0.000 0.268 315 L C -0.385 176.631 176.870 0.243 0.000 1.010 315 L CA -0.813 54.023 54.840 -0.006 0.000 0.813 315 L CB 1.458 43.485 42.059 -0.054 0.000 1.315 315 L HN 0.485 nan 8.230 nan 0.000 0.445 316 Q N 0.591 120.559 119.800 0.280 0.000 2.269 316 Q HA 0.404 4.831 4.340 0.145 0.000 0.263 316 Q C -1.472 174.669 176.000 0.234 0.000 0.983 316 Q CA -0.456 55.497 55.803 0.249 0.000 0.777 316 Q CB 2.590 31.377 28.738 0.081 0.000 1.273 316 Q HN 0.547 nan 8.270 nan 0.000 0.440 317 T N 2.461 117.118 114.554 0.171 0.000 2.888 317 T HA 0.574 5.011 4.350 0.145 0.000 0.284 317 T C -0.042 174.691 174.700 0.055 0.000 1.017 317 T CA -0.479 61.680 62.100 0.099 0.000 1.022 317 T CB 0.864 69.746 68.868 0.023 0.000 1.013 317 T HN 0.386 nan 8.240 nan 0.000 0.465 318 I N 3.873 124.457 120.570 0.023 0.000 2.388 318 I HA 0.267 4.524 4.170 0.145 0.000 0.281 318 I C -2.312 173.603 176.117 -0.337 0.000 1.046 318 I CA -2.461 58.782 61.300 -0.094 0.000 1.187 318 I CB 1.286 39.248 38.000 -0.063 0.000 1.351 318 I HN 0.308 nan 8.210 nan 0.000 0.472 319 P HA -0.104 nan 4.420 nan 0.000 0.259 319 P C -0.897 176.173 177.300 -0.383 0.000 1.155 319 P CA 0.973 63.951 63.100 -0.205 0.000 0.759 319 P CB 0.133 31.771 31.700 -0.103 0.000 0.753 320 H N 2.762 121.846 119.070 0.022 0.000 2.771 320 H HA 0.256 4.904 4.556 0.154 0.000 0.361 320 H C 0.712 176.048 175.328 0.014 0.000 1.108 320 H CA -0.617 55.442 56.048 0.018 0.000 1.201 320 H CB 1.555 31.326 29.762 0.016 0.000 1.681 320 H HN 0.476 nan 8.280 nan 0.000 0.534 321 N N 1.017 119.805 118.700 0.146 0.000 2.828 321 N HA -0.208 4.619 4.740 0.145 0.000 0.248 321 N C -0.726 174.818 175.510 0.056 0.000 1.044 321 N CA 1.207 54.307 53.050 0.082 0.000 0.851 321 N CB -0.469 38.060 38.487 0.069 0.000 1.136 321 N HN 0.657 nan 8.380 nan 0.000 0.572 322 K N -1.139 119.291 120.400 0.050 0.000 2.575 322 K HA 0.377 4.784 4.320 0.145 0.000 0.255 322 K C -3.355 173.258 176.600 0.021 0.000 0.953 322 K CA -1.485 54.820 56.287 0.031 0.000 0.840 322 K CB 2.345 34.857 32.500 0.021 0.000 1.303 322 K HN -0.251 nan 8.250 nan 0.000 0.438 323 P HA -0.039 nan 4.420 nan 0.000 0.269 323 P C 0.872 178.157 177.300 -0.024 0.000 1.209 323 P CA -0.637 62.485 63.100 0.037 0.000 0.776 323 P CB 0.825 32.580 31.700 0.092 0.000 0.876 324 L N 2.816 123.971 121.223 -0.114 0.000 2.089 324 L HA -0.220 4.207 4.340 0.145 0.000 0.213 324 L C 2.116 178.803 176.870 -0.305 0.000 1.079 324 L CA 1.872 56.485 54.840 -0.379 0.000 0.758 324 L CB -1.534 39.968 42.059 -0.929 0.000 0.891 324 L HN 0.205 nan 8.230 nan 0.000 0.433 325 F N -0.010 119.775 119.950 -0.276 0.000 2.091 325 F HA -0.297 4.322 4.527 0.153 0.000 0.299 325 F C 2.751 178.451 175.800 -0.166 0.000 1.103 325 F CA 2.086 59.959 58.000 -0.210 0.000 1.228 325 F CB -0.892 38.037 39.000 -0.118 0.000 0.984 325 F HN 0.296 nan 8.300 nan 0.000 0.477 326 Q N -0.002 119.855 119.800 0.096 0.000 2.049 326 Q HA -0.030 4.397 4.340 0.145 0.000 0.198 326 Q C 2.272 178.272 176.000 0.000 0.000 0.971 326 Q CA 1.818 57.635 55.803 0.024 0.000 0.833 326 Q CB -0.739 28.010 28.738 0.019 0.000 0.896 326 Q HN 0.307 nan 8.270 nan 0.000 0.434 327 A N 0.521 123.317 122.820 -0.040 0.000 1.884 327 A HA -0.235 4.172 4.320 0.145 0.000 0.219 327 A C 2.150 179.741 177.584 0.011 0.000 1.197 327 A CA 1.873 53.893 52.037 -0.029 0.000 0.637 327 A CB -1.111 17.814 19.000 -0.124 0.000 0.827 327 A HN 0.466 nan 8.150 nan 0.000 0.450 328 L N -0.459 120.659 121.223 -0.174 0.000 2.012 328 L HA -0.219 4.208 4.340 0.145 0.000 0.210 328 L C 2.515 179.419 176.870 0.055 0.000 1.073 328 L CA 1.070 55.796 54.840 -0.190 0.000 0.748 328 L CB -0.610 41.249 42.059 -0.333 0.000 0.891 328 L HN 0.361 nan 8.230 nan 0.000 0.431 329 I N -0.080 120.517 120.570 0.044 0.000 2.179 329 I HA -0.277 3.980 4.170 0.145 0.000 0.242 329 I C 2.214 178.410 176.117 0.130 0.000 1.088 329 I CA 1.619 62.962 61.300 0.072 0.000 1.357 329 I CB -1.165 36.846 38.000 0.018 0.000 1.051 329 I HN 0.340 nan 8.210 nan 0.000 0.409 330 D N 0.905 121.363 120.400 0.097 0.000 2.091 330 D HA -0.094 4.633 4.640 0.145 0.000 0.199 330 D C 2.260 178.602 176.300 0.071 0.000 0.980 330 D CA 1.565 55.611 54.000 0.076 0.000 0.831 330 D CB -0.557 40.271 40.800 0.047 0.000 0.987 330 D HN 0.343 nan 8.370 nan 0.000 0.460 331 G N 0.733 109.600 108.800 0.111 0.000 2.505 331 G HA2 -0.321 3.726 3.960 0.145 0.000 0.220 331 G HA3 -0.321 3.726 3.960 0.145 0.000 0.220 331 G C 1.517 176.341 174.900 -0.128 0.000 1.145 331 G CA 0.721 45.736 45.100 -0.143 0.000 0.761 331 G HN 0.269 nan 8.290 nan 0.000 0.571 332 F N 1.427 121.358 119.950 -0.032 0.000 2.134 332 F HA -0.003 4.609 4.527 0.141 0.000 0.299 332 F C 2.886 178.614 175.800 -0.120 0.000 1.097 332 F CA 1.678 59.635 58.000 -0.071 0.000 1.264 332 F CB -0.143 38.853 39.000 -0.006 0.000 1.001 332 F HN 0.008 nan 8.300 nan 0.000 0.479 333 R N 0.329 120.827 120.500 -0.003 0.000 2.091 333 R HA -0.162 4.265 4.340 0.145 0.000 0.238 333 R C 1.775 177.904 176.300 -0.286 0.000 1.136 333 R CA 1.905 57.941 56.100 -0.108 0.000 0.959 333 R CB -0.465 29.850 30.300 0.025 0.000 0.856 333 R HN 0.429 nan 8.270 nan 0.000 0.437 334 E N -0.596 119.430 120.200 -0.290 0.000 2.476 334 E HA 0.070 4.507 4.350 0.145 0.000 0.191 334 E C 0.294 176.341 176.600 -0.921 0.000 1.064 334 E CA 0.259 56.402 56.400 -0.429 0.000 0.866 334 E CB 0.637 30.238 29.700 -0.165 0.000 0.952 334 E HN 0.522 nan 8.360 nan 0.000 0.492 335 G N 0.811 109.121 108.800 -0.817 0.000 2.225 335 G HA2 -0.267 3.780 3.960 0.145 0.000 0.264 335 G HA3 -0.267 3.780 3.960 0.145 0.000 0.264 335 G C 0.184 174.534 174.900 -0.918 0.000 1.060 335 G CA 0.181 44.771 45.100 -0.850 0.000 0.833 335 G HN 0.302 nan 8.290 nan 0.000 0.498 336 F N -1.826 117.877 119.950 -0.413 0.000 2.747 336 F HA 0.394 5.009 4.527 0.148 0.000 0.305 336 F C 0.717 176.289 175.800 -0.380 0.000 1.065 336 F CA -0.699 57.048 58.000 -0.422 0.000 1.230 336 F CB 0.385 38.928 39.000 -0.762 0.000 1.027 336 F HN 0.169 nan 8.300 nan 0.000 0.607 337 Y N 1.254 121.450 120.300 -0.173 0.000 2.747 337 Y HA 0.470 5.111 4.550 0.152 0.000 0.362 337 Y C 0.618 176.501 175.900 -0.027 0.000 1.026 337 Y CA -1.232 56.553 58.100 -0.525 0.000 1.135 337 Y CB -0.159 37.823 38.460 -0.796 0.000 1.175 337 Y HN -0.041 nan 8.280 nan 0.000 0.643 338 L N -0.376 120.960 121.223 0.189 0.000 2.433 338 L HA 0.254 4.681 4.340 0.145 0.000 0.200 338 L C -0.303 176.731 176.870 0.273 0.000 1.059 338 L CA 0.503 55.348 54.840 0.008 0.000 0.835 338 L CB 0.268 41.751 42.059 -0.960 0.000 1.076 338 L HN 0.122 nan 8.230 nan 0.000 0.481 339 F N 1.861 122.058 119.950 0.412 0.000 2.307 339 F HA 0.346 4.959 4.527 0.144 0.000 0.369 339 F C -2.211 173.465 175.800 -0.208 0.000 1.076 339 F CA -3.961 54.098 58.000 0.098 0.000 1.149 339 F CB -0.233 38.755 39.000 -0.019 0.000 1.410 339 F HN -0.178 nan 8.300 nan 0.000 0.481 340 P HA -0.031 nan 4.420 nan 0.000 0.258 340 P C -0.008 177.140 177.300 -0.254 0.000 1.214 340 P CA 0.561 63.368 63.100 -0.488 0.000 0.872 340 P CB 0.430 32.116 31.700 -0.024 0.000 0.890 341 D N 3.656 123.897 120.400 -0.265 0.000 2.705 341 D HA -0.185 4.542 4.640 0.145 0.000 0.240 341 D C 1.246 177.356 176.300 -0.316 0.000 1.137 341 D CA 2.010 55.957 54.000 -0.087 0.000 0.677 341 D CB -1.407 39.383 40.800 -0.017 0.000 1.049 341 D HN 0.695 nan 8.370 nan 0.000 0.427 342 G N 0.168 108.535 108.800 -0.722 0.000 2.708 342 G HA2 -0.443 3.604 3.960 0.145 0.000 0.229 342 G HA3 -0.443 3.604 3.960 0.145 0.000 0.229 342 G C 0.586 175.161 174.900 -0.541 0.000 1.236 342 G CA 0.341 44.645 45.100 -1.326 0.000 0.749 342 G HN 0.660 nan 8.290 nan 0.000 0.515 343 R N 1.651 121.969 120.500 -0.303 0.000 2.489 343 R HA 0.056 4.483 4.340 0.145 0.000 0.287 343 R C 1.456 177.669 176.300 -0.145 0.000 0.902 343 R CA 1.219 57.220 56.100 -0.165 0.000 1.136 343 R CB -0.284 29.968 30.300 -0.080 0.000 0.872 343 R HN 0.720 nan 8.270 nan 0.000 0.421 344 N N 1.117 119.695 118.700 -0.203 0.000 2.188 344 N HA -0.128 4.699 4.740 0.145 0.000 0.184 344 N C -0.025 175.491 175.510 0.011 0.000 1.018 344 N CA 0.746 53.642 53.050 -0.257 0.000 0.858 344 N CB 0.179 38.523 38.487 -0.238 0.000 0.989 344 N HN 0.451 nan 8.380 nan 0.000 0.426 345 Q N 0.848 120.662 119.800 0.023 0.000 2.230 345 Q HA 0.224 4.651 4.340 0.145 0.000 0.248 345 Q C -0.892 175.158 176.000 0.083 0.000 0.915 345 Q CA 0.006 55.848 55.803 0.065 0.000 0.900 345 Q CB 1.452 30.193 28.738 0.005 0.000 1.229 345 Q HN 0.255 nan 8.270 nan 0.000 0.439 346 N N 1.886 120.634 118.700 0.080 0.000 2.269 346 N HA 0.427 5.254 4.740 0.145 0.000 0.304 346 N C -2.437 172.997 175.510 -0.128 0.000 1.072 346 N CA -1.605 51.460 53.050 0.024 0.000 0.802 346 N CB 1.688 40.257 38.487 0.137 0.000 1.348 346 N HN 0.172 nan 8.380 nan 0.000 0.484 347 P HA 0.025 nan 4.420 nan 0.000 0.267 347 P C -0.990 176.203 177.300 -0.178 0.000 1.200 347 P CA 0.092 63.044 63.100 -0.245 0.000 0.772 347 P CB 0.512 31.938 31.700 -0.458 0.000 0.855 348 D N 2.876 123.196 120.400 -0.133 0.000 2.564 348 D HA 0.074 4.801 4.640 0.145 0.000 0.226 348 D C 1.148 177.407 176.300 -0.069 0.000 1.149 348 D CA -0.084 53.839 54.000 -0.129 0.000 0.994 348 D CB 0.186 40.921 40.800 -0.109 0.000 1.029 348 D HN 0.300 nan 8.370 nan 0.000 0.517 349 L N 1.132 122.336 121.223 -0.032 0.000 2.351 349 L HA -0.163 4.264 4.340 0.145 0.000 0.220 349 L C 2.158 178.986 176.870 -0.070 0.000 1.127 349 L CA 0.820 55.691 54.840 0.052 0.000 0.786 349 L CB -0.504 41.656 42.059 0.168 0.000 0.914 349 L HN 0.249 nan 8.230 nan 0.000 0.443 350 T N -0.044 114.450 114.554 -0.100 0.000 2.869 350 T HA -0.094 4.343 4.350 0.145 0.000 0.270 350 T C 1.221 175.853 174.700 -0.113 0.000 1.082 350 T CA 0.835 62.862 62.100 -0.122 0.000 1.123 350 T CB -0.433 68.378 68.868 -0.095 0.000 0.856 350 T HN 0.573 nan 8.240 nan 0.000 0.499 351 G N 0.000 108.753 108.800 -0.079 0.000 5.446 351 G HA2 0.000 4.047 3.960 0.145 0.000 0.244 351 G HA3 0.000 4.047 3.960 0.145 0.000 0.244 351 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925