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 3f82_1_A DATA FIRST_RESID 1055 DATA SEQUENCE LSALNPELVQ AVQHVVIGPS SLIVHFNEVI GRGHFGCVYH GTLLXXXXXK DATA SEQUENCE IHCAVKSLNR XXXXGEVSQF LTEGIIMKDF SHPNVLSLLG ICLRSEGSPL DATA SEQUENCE VVLPYMKHGD LRNFIRNETH NPTVKDLIGF GLQVAKGMKF LASKKFVHRD DATA SEQUENCE LAARNCMLDE KFTVKVADFG XXXXXXXXXX XXXXXXXXXK LPVKWMALES DATA SEQUENCE LQTQKFTTKS DVWSFGVLLW ELMTRGAPPY PDVNTFDITV YLLQGRRLLQ DATA SEQUENCE PEYCPDPLYE VMLKCWHPKA EMRPSFSELV SRISAIFSTF IGEHYVHVNA DATA SEQUENCE TYVNVK 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 1055 L HA 0.000 nan 4.340 nan 0.000 0.249 1055 L C 0.000 176.870 176.870 0.001 0.000 1.165 1055 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1055 L CB 0.000 42.061 42.059 0.003 0.000 0.961 1056 S N 0.800 116.500 115.700 -0.000 0.000 1.885 1056 S HA -0.342 4.128 4.470 0.000 0.000 0.220 1056 S C 1.263 175.862 174.600 -0.002 0.000 0.988 1056 S CA 2.378 60.576 58.200 -0.002 0.000 1.627 1056 S CB -1.120 62.078 63.200 -0.002 0.000 2.182 1056 S HN 0.794 nan 8.310 nan 0.000 0.556 1057 A N 0.985 123.805 122.820 -0.000 0.000 2.223 1057 A HA 0.475 4.795 4.320 0.000 0.000 0.222 1057 A C 1.525 179.110 177.584 0.001 0.000 1.317 1057 A CA 0.875 52.912 52.037 0.000 0.000 0.985 1057 A CB -0.567 18.434 19.000 0.000 0.000 0.858 1057 A HN 0.621 nan 8.150 nan 0.000 0.496 1058 L N -1.021 120.203 121.223 0.001 0.000 2.187 1058 L HA 0.191 4.531 4.340 0.000 0.000 0.197 1058 L C 0.602 177.473 176.870 0.001 0.000 1.090 1058 L CA 0.656 55.498 54.840 0.003 0.000 0.781 1058 L CB 0.288 42.350 42.059 0.005 0.000 0.956 1058 L HN 0.598 nan 8.230 nan 0.000 0.463 1059 N N -1.626 117.073 118.700 -0.002 0.000 5.160 1059 N HA -0.016 4.724 4.740 0.000 0.000 0.154 1059 N C -2.429 173.076 175.510 -0.008 0.000 1.159 1059 N CA -0.577 52.471 53.050 -0.004 0.000 1.002 1059 N CB 0.725 39.210 38.487 -0.003 0.000 1.603 1059 N HN -0.251 nan 8.380 nan 0.000 0.997 1060 P HA -0.246 nan 4.420 nan 0.000 0.225 1060 P C 1.086 178.379 177.300 -0.013 0.000 1.154 1060 P CA 1.628 64.723 63.100 -0.008 0.000 0.933 1060 P CB 0.448 32.147 31.700 -0.002 0.000 0.790 1061 E N -1.014 119.180 120.200 -0.009 0.000 2.085 1061 E HA -0.175 4.175 4.350 0.000 0.000 0.194 1061 E C 1.854 178.438 176.600 -0.027 0.000 0.994 1061 E CA 0.901 57.295 56.400 -0.010 0.000 0.801 1061 E CB -1.136 28.561 29.700 -0.004 0.000 0.743 1061 E HN 0.105 nan 8.360 nan 0.000 0.453 1062 L N -0.421 120.784 121.223 -0.029 0.000 2.072 1062 L HA -0.021 4.319 4.340 0.000 0.000 0.205 1062 L C 2.330 179.161 176.870 -0.064 0.000 1.079 1062 L CA 1.367 56.182 54.840 -0.042 0.000 0.752 1062 L CB -0.769 41.274 42.059 -0.027 0.000 0.906 1062 L HN 0.128 nan 8.230 nan 0.000 0.436 1063 V N 0.319 120.202 119.914 -0.051 0.000 2.594 1063 V HA -0.291 3.829 4.120 0.000 0.000 0.253 1063 V C 2.520 178.552 176.094 -0.103 0.000 1.069 1063 V CA 2.080 64.344 62.300 -0.060 0.000 1.082 1063 V CB -0.346 31.456 31.823 -0.034 0.000 0.680 1063 V HN 0.881 nan 8.190 nan 0.000 0.469 1064 Q N 0.483 120.217 119.800 -0.109 0.000 2.163 1064 Q HA 0.178 4.518 4.340 0.000 0.000 0.198 1064 Q C 2.077 177.810 176.000 -0.445 0.000 0.954 1064 Q CA 1.746 57.449 55.803 -0.168 0.000 0.851 1064 Q CB -0.882 27.834 28.738 -0.037 0.000 0.928 1064 Q HN 0.475 nan 8.270 nan 0.000 0.459 1065 A N 0.842 123.489 122.820 -0.289 0.000 1.929 1065 A HA -0.012 4.308 4.320 0.000 0.000 0.216 1065 A C 2.205 179.584 177.584 -0.342 0.000 1.176 1065 A CA 1.303 53.159 52.037 -0.303 0.000 0.628 1065 A CB -0.625 18.310 19.000 -0.108 0.000 0.816 1065 A HN 0.233 nan 8.150 nan 0.000 0.444 1066 V N -0.096 119.672 119.914 -0.244 0.000 3.141 1066 V HA -0.163 3.957 4.120 0.000 0.000 0.265 1066 V C 2.511 178.490 176.094 -0.191 0.000 1.126 1066 V CA 1.895 64.092 62.300 -0.171 0.000 1.141 1066 V CB -0.400 31.361 31.823 -0.103 0.000 0.743 1066 V HN 0.629 nan 8.190 nan 0.000 0.492 1067 Q N 0.370 119.980 119.800 -0.317 0.000 2.083 1067 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 1067 Q C 1.980 177.908 176.000 -0.121 0.000 0.969 1067 Q CA 1.567 57.234 55.803 -0.225 0.000 0.838 1067 Q CB -0.285 28.324 28.738 -0.216 0.000 0.900 1067 Q HN 0.749 nan 8.270 nan 0.000 0.436 1068 H N -0.884 118.173 119.070 -0.021 0.000 2.562 1068 H HA 0.086 4.642 4.556 -0.000 0.000 0.272 1068 H C 0.973 176.284 175.328 -0.029 0.000 1.019 1068 H CA 0.993 57.027 56.048 -0.023 0.000 1.160 1068 H CB -0.256 29.491 29.762 -0.025 0.000 1.334 1068 H HN 0.245 nan 8.280 nan 0.000 0.611 1069 V N -3.494 116.427 119.914 0.013 0.000 3.355 1069 V HA 0.281 4.401 4.120 0.000 0.000 0.330 1069 V C 0.314 176.395 176.094 -0.023 0.000 1.479 1069 V CA -0.553 61.741 62.300 -0.009 0.000 1.150 1069 V CB 0.074 31.876 31.823 -0.035 0.000 1.044 1069 V HN -0.021 nan 8.190 nan 0.000 0.501 1070 V N 2.723 122.625 119.914 -0.020 0.000 2.637 1070 V HA 0.398 4.518 4.120 0.000 0.000 0.296 1070 V C -0.005 176.086 176.094 -0.006 0.000 1.046 1070 V CA 0.136 62.426 62.300 -0.016 0.000 1.066 1070 V CB 1.211 33.023 31.823 -0.018 0.000 0.968 1070 V HN 0.419 nan 8.190 nan 0.000 0.483 1071 I N 6.346 126.914 120.570 -0.004 0.000 2.330 1071 I HA 0.370 4.540 4.170 0.000 0.000 0.289 1071 I C 0.980 177.099 176.117 0.003 0.000 1.001 1071 I CA -0.429 60.870 61.300 -0.001 0.000 1.193 1071 I CB 0.755 38.754 38.000 -0.002 0.000 1.345 1071 I HN 0.703 nan 8.210 nan 0.000 0.461 1072 G N 8.313 117.115 108.800 0.003 0.000 2.254 1072 G HA2 0.185 4.145 3.960 0.000 0.000 0.253 1072 G HA3 0.185 4.145 3.960 0.000 0.000 0.253 1072 G C -1.595 173.308 174.900 0.005 0.000 1.246 1072 G CA -0.605 44.497 45.100 0.005 0.000 0.946 1072 G HN 0.476 nan 8.290 nan 0.000 0.474 1073 P HA -0.139 nan 4.420 nan 0.000 0.221 1073 P C 1.641 178.946 177.300 0.008 0.000 1.141 1073 P CA 1.541 64.648 63.100 0.013 0.000 0.794 1073 P CB 0.293 32.003 31.700 0.017 0.000 0.764 1074 S N -1.973 113.730 115.700 0.005 0.000 2.503 1074 S HA 0.006 4.476 4.470 0.000 0.000 0.215 1074 S C 1.657 176.256 174.600 -0.001 0.000 1.003 1074 S CA 0.505 58.706 58.200 0.002 0.000 0.910 1074 S CB -0.539 62.663 63.200 0.003 0.000 0.790 1074 S HN 0.234 nan 8.310 nan 0.000 0.514 1075 S N 0.873 116.572 115.700 -0.003 0.000 2.575 1075 S HA 0.364 4.834 4.470 0.000 0.000 0.215 1075 S C 0.018 174.611 174.600 -0.011 0.000 0.966 1075 S CA -0.568 57.630 58.200 -0.004 0.000 0.911 1075 S CB -0.360 62.839 63.200 -0.002 0.000 0.780 1075 S HN 0.403 nan 8.310 nan 0.000 0.514 1076 L N 0.580 121.791 121.223 -0.019 0.000 2.438 1076 L HA 0.697 5.037 4.340 0.000 0.000 0.270 1076 L C -1.564 175.263 176.870 -0.072 0.000 0.972 1076 L CA -0.767 54.049 54.840 -0.040 0.000 0.831 1076 L CB 1.680 43.718 42.059 -0.035 0.000 1.273 1076 L HN 0.147 nan 8.230 nan 0.000 0.405 1077 I N 5.394 125.889 120.570 -0.126 0.000 2.354 1077 I HA 0.467 4.637 4.170 0.000 0.000 0.292 1077 I C -0.566 175.287 176.117 -0.441 0.000 0.989 1077 I CA -0.813 60.360 61.300 -0.213 0.000 1.188 1077 I CB 1.880 39.774 38.000 -0.177 0.000 1.342 1077 I HN 0.332 nan 8.210 nan 0.000 0.457 1078 V N 5.893 125.538 119.914 -0.448 0.000 2.394 1078 V HA 0.214 4.334 4.120 0.000 0.000 0.282 1078 V C -0.004 175.641 176.094 -0.748 0.000 1.031 1078 V CA -0.692 61.181 62.300 -0.711 0.000 0.881 1078 V CB 0.863 32.080 31.823 -1.010 0.000 0.982 1078 V HN 0.555 nan 8.190 nan 0.000 0.451 1079 H N 6.043 124.934 119.070 -0.299 0.000 2.820 1079 H HA 0.217 4.773 4.556 0.000 0.000 0.248 1079 H C 0.645 175.865 175.328 -0.179 0.000 1.714 1079 H CA -0.452 55.511 56.048 -0.142 0.000 1.334 1079 H CB -0.039 29.700 29.762 -0.038 0.000 1.693 1079 H HN 0.623 nan 8.280 nan 0.000 0.548 1080 F N 1.254 121.120 119.950 -0.141 0.000 2.449 1080 F HA -0.212 4.315 4.527 0.000 0.000 0.299 1080 F C 1.969 177.738 175.800 -0.052 0.000 1.092 1080 F CA 0.551 58.328 58.000 -0.371 0.000 1.446 1080 F CB -0.028 38.727 39.000 -0.409 0.000 1.084 1080 F HN 0.438 nan 8.300 nan 0.000 0.567 1081 N N 0.780 119.592 118.700 0.188 0.000 2.207 1081 N HA -0.120 4.620 4.740 0.000 0.000 0.182 1081 N C 0.263 175.875 175.510 0.170 0.000 1.020 1081 N CA 0.654 53.797 53.050 0.156 0.000 0.858 1081 N CB -0.675 37.873 38.487 0.102 0.000 0.991 1081 N HN 0.254 nan 8.380 nan 0.000 0.427 1082 E N 1.837 122.147 120.200 0.183 0.000 1.861 1082 E HA 0.183 4.533 4.350 0.000 0.000 0.263 1082 E C -0.359 176.474 176.600 0.387 0.000 1.137 1082 E CA -0.431 56.078 56.400 0.182 0.000 0.944 1082 E CB 0.754 30.460 29.700 0.011 0.000 1.092 1082 E HN 0.202 nan 8.360 nan 0.000 0.420 1083 V N 0.813 120.932 119.914 0.342 0.000 2.649 1083 V HA 0.292 4.412 4.120 0.000 0.000 0.292 1083 V C 0.794 177.047 176.094 0.265 0.000 1.055 1083 V CA -0.167 62.327 62.300 0.324 0.000 1.023 1083 V CB 1.041 33.006 31.823 0.236 0.000 0.992 1083 V HN 0.570 nan 8.190 nan 0.000 0.480 1084 I N 2.454 123.117 120.570 0.154 0.000 3.744 1084 I HA 0.322 4.492 4.170 0.000 0.000 0.240 1084 I C 2.165 178.319 176.117 0.062 0.000 1.096 1084 I CA 1.056 62.430 61.300 0.123 0.000 1.558 1084 I CB -0.125 37.889 38.000 0.023 0.000 1.531 1084 I HN 0.834 nan 8.210 nan 0.000 0.459 1085 G N 0.326 109.134 108.800 0.013 0.000 2.586 1085 G HA2 0.292 4.252 3.960 0.000 0.000 0.199 1085 G HA3 0.292 4.252 3.960 0.000 0.000 0.199 1085 G C 0.296 175.167 174.900 -0.049 0.000 1.614 1085 G CA 0.986 46.088 45.100 0.004 0.000 0.921 1085 G HN 0.613 nan 8.290 nan 0.000 0.428 1086 R N -1.455 118.998 120.500 -0.078 0.000 1.523 1086 R HA 0.394 4.734 4.340 0.000 0.000 0.408 1086 R C 0.384 176.660 176.300 -0.039 0.000 1.263 1086 R CA 1.166 57.227 56.100 -0.065 0.000 0.934 1086 R CB -1.948 28.328 30.300 -0.039 0.000 2.954 1086 R HN 2.573 nan 8.270 nan 0.000 0.496 1087 G N -1.329 107.457 108.800 -0.024 0.000 2.570 1087 G HA2 0.892 4.852 3.960 0.000 0.000 0.310 1087 G HA3 0.892 4.852 3.960 0.000 0.000 0.310 1087 G C 0.151 175.051 174.900 -0.001 0.000 1.266 1087 G CA 0.548 45.636 45.100 -0.020 0.000 0.825 1087 G HN 2.460 nan 8.290 nan 0.000 0.483 1088 H N -2.145 116.925 119.070 0.001 0.000 3.107 1088 H HA 0.579 5.135 4.556 0.000 0.000 0.301 1088 H C 1.523 176.863 175.328 0.020 0.000 0.981 1088 H CA 1.951 58.006 56.048 0.011 0.000 1.443 1088 H CB -1.006 28.763 29.762 0.012 0.000 1.479 1088 H HN 2.507 nan 8.280 nan 0.000 0.564 1089 F N 0.229 120.189 119.950 0.016 0.000 2.274 1089 F HA -0.135 4.392 4.527 0.000 0.000 0.480 1089 F C 1.965 177.770 175.800 0.009 0.000 0.485 1089 F CA 1.171 59.179 58.000 0.013 0.000 0.877 1089 F CB -1.303 37.713 39.000 0.027 0.000 3.649 1089 F HN 1.683 nan 8.300 nan 0.000 0.186 1090 G N -0.488 108.326 108.800 0.024 0.000 2.611 1090 G HA2 0.522 4.482 3.960 0.000 0.000 0.273 1090 G HA3 0.522 4.482 3.960 0.000 0.000 0.273 1090 G C 0.062 174.970 174.900 0.014 0.000 1.305 1090 G CA 0.716 45.830 45.100 0.022 0.000 1.010 1090 G HN 2.568 nan 8.290 nan 0.000 0.509 1091 C N -1.455 117.835 119.300 -0.016 0.000 3.173 1091 C HA 0.712 5.172 4.460 0.000 0.000 0.310 1091 C C -0.850 173.971 174.990 -0.282 0.000 1.306 1091 C CA -0.497 58.430 59.018 -0.151 0.000 1.426 1091 C CB 1.093 28.707 27.740 -0.210 0.000 1.800 1091 C HN 0.655 nan 8.230 nan 0.000 0.470 1092 V N 3.812 123.492 119.914 -0.391 0.000 2.604 1092 V HA 0.620 4.740 4.120 0.000 0.000 0.305 1092 V C -1.113 174.696 176.094 -0.474 0.000 1.043 1092 V CA -0.345 61.770 62.300 -0.308 0.000 0.888 1092 V CB 1.332 33.136 31.823 -0.032 0.000 0.995 1092 V HN 0.885 nan 8.190 nan 0.000 0.429 1093 Y N 1.182 121.500 120.300 0.031 0.000 2.605 1093 Y HA 0.554 5.103 4.550 -0.000 0.000 0.343 1093 Y C 0.511 176.413 175.900 0.003 0.000 1.036 1093 Y CA -1.070 57.048 58.100 0.031 0.000 1.065 1093 Y CB 1.489 39.903 38.460 -0.077 0.000 1.288 1093 Y HN 0.540 nan 8.280 nan 0.000 0.481 1094 H N 0.070 119.283 119.070 0.240 0.000 2.607 1094 H HA 0.580 5.136 4.556 0.000 0.000 0.367 1094 H C -0.053 175.388 175.328 0.188 0.000 1.181 1094 H CA 0.350 56.535 56.048 0.228 0.000 1.402 1094 H CB 1.391 31.289 29.762 0.228 0.000 1.474 1094 H HN 0.895 nan 8.280 nan 0.000 0.596 1095 G N 0.178 109.167 108.800 0.315 0.000 2.646 1095 G HA2 0.330 4.290 3.960 0.000 0.000 0.291 1095 G HA3 0.330 4.290 3.960 0.000 0.000 0.291 1095 G C -1.325 173.652 174.900 0.128 0.000 1.445 1095 G CA -0.625 44.493 45.100 0.030 0.000 0.814 1095 G HN 0.492 nan 8.290 nan 0.000 0.495 1096 T N 0.408 114.956 114.554 -0.009 0.000 2.829 1096 T HA 0.651 5.001 4.350 0.000 0.000 0.280 1096 T C -0.921 173.783 174.700 0.007 0.000 0.999 1096 T CA -0.409 61.729 62.100 0.064 0.000 0.983 1096 T CB 1.864 70.797 68.868 0.107 0.000 0.968 1096 T HN 0.475 nan 8.240 nan 0.000 0.446 1097 L N 3.308 124.548 121.223 0.028 0.000 2.354 1097 L HA 0.719 5.059 4.340 0.000 0.000 0.269 1097 L C -1.476 175.402 176.870 0.013 0.000 1.005 1097 L CA -0.811 54.036 54.840 0.011 0.000 0.819 1097 L CB 1.414 43.482 42.059 0.014 0.000 1.311 1097 L HN 0.421 nan 8.230 nan 0.000 0.423 1105 I N -0.314 120.281 120.570 0.042 0.000 2.396 1105 I HA 0.348 4.518 4.170 0.000 0.000 0.292 1105 I C 0.157 176.348 176.117 0.123 0.000 0.999 1105 I CA -0.165 61.175 61.300 0.067 0.000 1.310 1105 I CB 0.641 38.669 38.000 0.048 0.000 1.404 1105 I HN 0.314 nan 8.210 nan 0.000 0.496 1106 H N 7.181 126.260 119.070 0.014 0.000 2.803 1106 H HA 0.465 5.021 4.556 -0.000 0.000 0.330 1106 H C -0.496 174.852 175.328 0.034 0.000 1.057 1106 H CA -0.693 55.354 56.048 -0.002 0.000 1.458 1106 H CB 0.753 30.486 29.762 -0.048 0.000 1.470 1106 H HN 0.970 nan 8.280 nan 0.000 0.560 1107 C N 2.678 122.108 119.300 0.217 0.000 3.340 1107 C HA 0.959 5.419 4.460 0.000 0.000 0.333 1107 C C -0.496 174.493 174.990 -0.002 0.000 1.464 1107 C CA -0.580 58.461 59.018 0.038 0.000 1.337 1107 C CB 0.787 28.553 27.740 0.043 0.000 1.740 1107 C HN 1.012 nan 8.230 nan 0.000 0.450 1108 A N 0.405 123.224 122.820 -0.003 0.000 2.342 1108 A HA 0.794 5.114 4.320 0.000 0.000 0.323 1108 A C -1.010 176.574 177.584 0.000 0.000 1.125 1108 A CA -0.451 51.579 52.037 -0.012 0.000 0.785 1108 A CB 1.095 20.079 19.000 -0.026 0.000 1.221 1108 A HN 1.487 nan 8.150 nan 0.000 0.463 1109 V N 3.133 123.064 119.914 0.029 0.000 2.326 1109 V HA 0.329 4.449 4.120 0.000 0.000 0.281 1109 V C 0.136 176.291 176.094 0.102 0.000 1.015 1109 V CA -0.601 61.735 62.300 0.061 0.000 0.823 1109 V CB 1.194 33.043 31.823 0.042 0.000 1.009 1109 V HN 0.908 nan 8.190 nan 0.000 0.436 1110 K N 2.839 123.301 120.400 0.104 0.000 2.201 1110 K HA 0.635 4.955 4.320 0.000 0.000 0.278 1110 K C -0.248 176.515 176.600 0.271 0.000 1.027 1110 K CA -0.021 56.356 56.287 0.150 0.000 0.909 1110 K CB 1.288 33.873 32.500 0.142 0.000 1.062 1110 K HN 0.682 nan 8.250 nan 0.000 0.465 1111 S N 3.499 119.322 115.700 0.205 0.000 2.634 1111 S HA 0.509 4.979 4.470 0.000 0.000 0.296 1111 S C -1.191 173.372 174.600 -0.061 0.000 1.104 1111 S CA -0.865 57.416 58.200 0.134 0.000 0.920 1111 S CB 0.873 64.228 63.200 0.257 0.000 1.111 1111 S HN 0.577 nan 8.310 nan 0.000 0.493 1112 L N 3.277 124.313 121.223 -0.312 0.000 2.264 1112 L HA 0.423 4.763 4.340 0.000 0.000 0.289 1112 L C 1.500 178.288 176.870 -0.137 0.000 1.044 1112 L CA -0.192 54.438 54.840 -0.350 0.000 0.807 1112 L CB 1.020 42.702 42.059 -0.629 0.000 1.192 1112 L HN 1.001 nan 8.230 nan 0.000 0.425 1113 N N 2.961 121.623 118.700 -0.063 0.000 2.494 1113 N HA 0.004 4.744 4.740 0.000 0.000 0.182 1113 N C 1.190 176.681 175.510 -0.031 0.000 1.076 1113 N CA 0.839 53.880 53.050 -0.015 0.000 0.908 1113 N CB -0.263 38.231 38.487 0.012 0.000 0.967 1113 N HN 0.716 nan 8.380 nan 0.000 0.449 1120 E N 0.770 120.982 120.200 0.020 0.000 2.170 1120 E HA 0.392 4.742 4.350 0.000 0.000 0.191 1120 E C 2.495 179.128 176.600 0.055 0.000 0.981 1120 E CA 1.352 57.770 56.400 0.029 0.000 0.830 1120 E CB -0.436 29.267 29.700 0.004 0.000 0.775 1120 E HN 0.464 nan 8.360 nan 0.000 0.470 1121 V N 1.046 120.981 119.914 0.035 0.000 2.490 1121 V HA -0.203 3.917 4.120 0.000 0.000 0.250 1121 V C 2.676 178.846 176.094 0.126 0.000 1.061 1121 V CA 2.069 64.407 62.300 0.064 0.000 1.064 1121 V CB -0.195 31.643 31.823 0.025 0.000 0.670 1121 V HN 0.542 nan 8.190 nan 0.000 0.461 1122 S N -0.348 115.399 115.700 0.078 0.000 2.368 1122 S HA -0.216 4.254 4.470 0.000 0.000 0.224 1122 S C 2.064 176.705 174.600 0.069 0.000 1.029 1122 S CA 1.689 59.926 58.200 0.062 0.000 0.988 1122 S CB -0.137 63.084 63.200 0.034 0.000 0.838 1122 S HN 0.783 nan 8.310 nan 0.000 0.462 1123 Q N -0.539 119.309 119.800 0.080 0.000 2.119 1123 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 1123 Q C 1.857 177.917 176.000 0.100 0.000 0.972 1123 Q CA 1.344 57.189 55.803 0.070 0.000 0.847 1123 Q CB -0.490 28.287 28.738 0.066 0.000 0.903 1123 Q HN 0.585 nan 8.270 nan 0.000 0.433 1124 F N 2.228 122.173 119.950 -0.010 0.000 2.046 1124 F HA -0.206 4.320 4.527 -0.000 0.000 0.297 1124 F C 1.935 177.723 175.800 -0.020 0.000 1.123 1124 F CA 1.498 59.492 58.000 -0.010 0.000 1.199 1124 F CB -0.295 38.704 39.000 -0.002 0.000 0.972 1124 F HN -0.065 nan 8.300 nan 0.000 0.474 1125 L N -0.877 120.396 121.223 0.083 0.000 2.127 1125 L HA -0.241 4.099 4.340 0.000 0.000 0.211 1125 L C 2.301 179.114 176.870 -0.094 0.000 1.089 1125 L CA 1.702 56.518 54.840 -0.039 0.000 0.757 1125 L CB -1.255 40.824 42.059 0.034 0.000 0.899 1125 L HN 0.197 nan 8.230 nan 0.000 0.434 1126 T N -0.709 113.814 114.554 -0.052 0.000 2.777 1126 T HA -0.164 4.186 4.350 0.000 0.000 0.266 1126 T C 1.762 176.408 174.700 -0.091 0.000 1.040 1126 T CA 1.254 63.319 62.100 -0.058 0.000 1.141 1126 T CB -0.073 68.782 68.868 -0.022 0.000 0.868 1126 T HN 0.362 nan 8.240 nan 0.000 0.444 1127 E N 0.236 120.373 120.200 -0.104 0.000 2.153 1127 E HA -0.034 4.316 4.350 0.000 0.000 0.194 1127 E C 2.376 178.858 176.600 -0.197 0.000 0.988 1127 E CA 0.815 57.145 56.400 -0.116 0.000 0.811 1127 E CB -0.254 29.379 29.700 -0.112 0.000 0.746 1127 E HN 0.514 nan 8.360 nan 0.000 0.466 1128 G N 1.269 109.913 108.800 -0.262 0.000 2.404 1128 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 1128 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 1128 G C 1.509 176.262 174.900 -0.245 0.000 1.174 1128 G CA 0.317 45.245 45.100 -0.286 0.000 0.780 1128 G HN 0.088 nan 8.290 nan 0.000 0.537 1129 I N 1.344 121.795 120.570 -0.198 0.000 2.264 1129 I HA -0.143 4.027 4.170 0.000 0.000 0.248 1129 I C 2.782 178.755 176.117 -0.240 0.000 1.111 1129 I CA 1.056 62.248 61.300 -0.179 0.000 1.382 1129 I CB -0.823 37.102 38.000 -0.125 0.000 1.060 1129 I HN 0.210 nan 8.210 nan 0.000 0.418 1130 I N 0.006 120.413 120.570 -0.272 0.000 2.264 1130 I HA -0.319 3.851 4.170 0.000 0.000 0.248 1130 I C 2.642 178.213 176.117 -0.910 0.000 1.111 1130 I CA 1.322 62.377 61.300 -0.409 0.000 1.382 1130 I CB -0.354 37.507 38.000 -0.232 0.000 1.060 1130 I HN 0.174 nan 8.210 nan 0.000 0.418 1131 M N 0.822 119.927 119.600 -0.826 0.000 2.358 1131 M HA -0.202 4.278 4.480 0.000 0.000 0.264 1131 M C 2.351 178.304 176.300 -0.578 0.000 1.064 1131 M CA 1.373 56.116 55.300 -0.928 0.000 1.093 1131 M CB -0.242 32.117 32.600 -0.402 0.000 1.401 1131 M HN 0.200 nan 8.290 nan 0.000 0.440 1132 K N 0.492 120.655 120.400 -0.395 0.000 2.209 1132 K HA -0.186 4.134 4.320 0.000 0.000 0.204 1132 K C 0.301 176.817 176.600 -0.139 0.000 1.048 1132 K CA 1.672 57.836 56.287 -0.205 0.000 0.940 1132 K CB -0.214 32.202 32.500 -0.140 0.000 0.729 1132 K HN 0.463 nan 8.250 nan 0.000 0.451 1133 D N 0.128 120.409 120.400 -0.197 0.000 2.349 1133 D HA 0.005 4.646 4.640 0.000 0.000 0.214 1133 D C -0.306 176.165 176.300 0.286 0.000 1.063 1133 D CA -0.138 53.869 54.000 0.011 0.000 0.847 1133 D CB 0.061 40.868 40.800 0.012 0.000 0.933 1133 D HN 0.071 nan 8.370 nan 0.000 0.513 1134 F N 2.020 121.992 119.950 0.036 0.000 2.462 1134 F HA 0.228 4.755 4.527 0.000 0.000 0.354 1134 F C 0.654 176.443 175.800 -0.018 0.000 1.192 1134 F CA -1.085 56.971 58.000 0.094 0.000 1.173 1134 F CB 0.511 39.478 39.000 -0.055 0.000 1.402 1134 F HN -0.321 nan 8.300 nan 0.000 0.595 1135 S N 3.337 119.126 115.700 0.148 0.000 2.516 1135 S HA 0.300 4.770 4.470 0.000 0.000 0.268 1135 S C -0.924 173.425 174.600 -0.419 0.000 1.251 1135 S CA -0.298 57.853 58.200 -0.081 0.000 1.153 1135 S CB 0.087 63.298 63.200 0.018 0.000 1.009 1135 S HN 0.605 nan 8.310 nan 0.000 0.479 1136 H N 3.478 122.194 119.070 -0.590 0.000 3.085 1136 H HA 0.263 4.819 4.556 0.000 0.000 0.356 1136 H C -2.615 172.490 175.328 -0.372 0.000 1.178 1136 H CA -1.286 54.354 56.048 -0.680 0.000 1.214 1136 H CB 2.352 31.343 29.762 -1.286 0.000 1.881 1136 H HN 0.192 nan 8.280 nan 0.000 0.538 1137 P HA -0.069 nan 4.420 nan 0.000 0.221 1137 P C 0.047 177.267 177.300 -0.133 0.000 1.145 1137 P CA 1.150 64.059 63.100 -0.318 0.000 0.795 1137 P CB 0.323 31.807 31.700 -0.359 0.000 0.775 1138 N N -1.056 117.701 118.700 0.095 0.000 2.238 1138 N HA 0.164 4.904 4.740 0.000 0.000 0.222 1138 N C -0.746 174.777 175.510 0.021 0.000 1.133 1138 N CA -0.171 52.943 53.050 0.108 0.000 0.854 1138 N CB 0.687 39.268 38.487 0.157 0.000 1.041 1138 N HN -0.075 nan 8.380 nan 0.000 0.510 1139 V N 1.356 121.256 119.914 -0.023 0.000 2.588 1139 V HA 0.279 4.399 4.120 0.000 0.000 0.304 1139 V C -0.400 175.651 176.094 -0.071 0.000 1.042 1139 V CA -1.046 61.193 62.300 -0.101 0.000 0.877 1139 V CB 2.224 33.924 31.823 -0.204 0.000 0.996 1139 V HN 0.061 nan 8.190 nan 0.000 0.425 1140 L N 3.865 125.052 121.223 -0.059 0.000 2.455 1140 L HA 0.308 4.648 4.340 0.000 0.000 0.272 1140 L C 0.642 177.500 176.870 -0.020 0.000 1.174 1140 L CA 1.316 56.119 54.840 -0.061 0.000 0.869 1140 L CB 1.084 43.086 42.059 -0.094 0.000 1.130 1140 L HN 0.767 nan 8.230 nan 0.000 0.474 1141 S N 3.646 119.318 115.700 -0.047 0.000 2.669 1141 S HA 0.602 5.072 4.470 0.000 0.000 0.270 1141 S C -0.740 173.822 174.600 -0.063 0.000 1.225 1141 S CA -0.588 57.589 58.200 -0.038 0.000 0.991 1141 S CB 1.146 64.314 63.200 -0.052 0.000 0.987 1141 S HN 0.594 nan 8.310 nan 0.000 0.552 1142 L N 3.097 124.278 121.223 -0.070 0.000 2.313 1142 L HA 0.488 4.828 4.340 0.000 0.000 0.283 1142 L C 0.224 177.053 176.870 -0.068 0.000 1.013 1142 L CA -0.006 54.781 54.840 -0.088 0.000 0.816 1142 L CB 0.744 42.730 42.059 -0.122 0.000 1.236 1142 L HN 0.741 nan 8.230 nan 0.000 0.419 1143 L N 4.167 125.354 121.223 -0.059 0.000 2.127 1143 L HA 0.445 4.785 4.340 0.000 0.000 0.203 1143 L C 1.005 177.851 176.870 -0.039 0.000 1.080 1143 L CA 0.828 55.643 54.840 -0.042 0.000 0.768 1143 L CB -0.214 41.826 42.059 -0.031 0.000 0.924 1143 L HN 0.884 nan 8.230 nan 0.000 0.444 1144 G N -0.478 108.294 108.800 -0.047 0.000 2.316 1144 G HA2 0.297 4.257 3.960 0.000 0.000 0.296 1144 G HA3 0.297 4.257 3.960 0.000 0.000 0.296 1144 G C -2.097 172.776 174.900 -0.045 0.000 1.399 1144 G CA -0.556 44.517 45.100 -0.044 0.000 0.833 1144 G HN -0.041 nan 8.290 nan 0.000 0.565 1145 I N -0.367 120.179 120.570 -0.040 0.000 2.389 1145 I HA 0.705 4.875 4.170 0.000 0.000 0.288 1145 I C -0.146 175.975 176.117 0.007 0.000 0.999 1145 I CA -0.867 60.419 61.300 -0.022 0.000 1.129 1145 I CB 1.387 39.359 38.000 -0.047 0.000 1.288 1145 I HN 0.675 nan 8.210 nan 0.000 0.444 1146 C N 8.423 127.744 119.300 0.034 0.000 2.285 1146 C HA 0.469 4.929 4.460 0.000 0.000 0.335 1146 C C 0.052 175.075 174.990 0.055 0.000 1.267 1146 C CA -0.783 58.257 59.018 0.037 0.000 1.762 1146 C CB 0.002 27.763 27.740 0.035 0.000 2.365 1146 C HN 0.736 nan 8.230 nan 0.000 0.527 1147 L N 6.992 128.238 121.223 0.038 0.000 2.375 1147 L HA 0.312 4.652 4.340 0.000 0.000 0.276 1147 L C 1.210 178.101 176.870 0.036 0.000 1.162 1147 L CA 0.645 55.509 54.840 0.039 0.000 0.991 1147 L CB -0.838 41.234 42.059 0.023 0.000 1.315 1147 L HN 0.973 nan 8.230 nan 0.000 0.431 1148 R N 1.176 121.705 120.500 0.048 0.000 2.401 1148 R HA 0.169 4.509 4.340 0.000 0.000 0.299 1148 R C 1.018 177.334 176.300 0.026 0.000 1.064 1148 R CA 0.240 56.366 56.100 0.043 0.000 1.000 1148 R CB -0.072 30.267 30.300 0.065 0.000 0.973 1148 R HN 0.571 nan 8.270 nan 0.000 0.438 1149 S N 1.295 117.004 115.700 0.017 0.000 2.754 1149 S HA 0.178 4.648 4.470 0.000 0.000 0.223 1149 S C 1.475 176.074 174.600 -0.001 0.000 0.951 1149 S CA 0.968 59.172 58.200 0.007 0.000 0.954 1149 S CB -0.016 63.186 63.200 0.004 0.000 0.780 1149 S HN 0.951 nan 8.310 nan 0.000 0.509 1150 E N -0.509 119.690 120.200 -0.001 0.000 2.441 1150 E HA 0.520 4.870 4.350 0.000 0.000 0.212 1150 E C 0.769 177.355 176.600 -0.023 0.000 0.840 1150 E CA 0.403 56.792 56.400 -0.017 0.000 1.143 1150 E CB 0.002 29.684 29.700 -0.029 0.000 1.153 1150 E HN 0.533 nan 8.360 nan 0.000 0.539 1151 G N -0.103 108.692 108.800 -0.008 0.000 3.039 1151 G HA2 0.437 4.397 3.960 0.000 0.000 0.202 1151 G HA3 0.437 4.397 3.960 0.000 0.000 0.202 1151 G C 0.029 174.927 174.900 -0.003 0.000 1.151 1151 G CA 0.423 45.516 45.100 -0.010 0.000 0.836 1151 G HN 0.735 nan 8.290 nan 0.000 0.598 1152 S N 1.420 117.114 115.700 -0.010 0.000 2.580 1152 S HA 0.574 5.044 4.470 0.000 0.000 0.274 1152 S C -2.081 172.521 174.600 0.004 0.000 1.329 1152 S CA -0.713 57.459 58.200 -0.047 0.000 1.036 1152 S CB 1.208 64.330 63.200 -0.130 0.000 0.919 1152 S HN 0.412 nan 8.310 nan 0.000 0.515 1153 P HA 0.292 nan 4.420 nan 0.000 0.270 1153 P C -1.027 176.420 177.300 0.246 0.000 1.223 1153 P CA -0.348 62.836 63.100 0.140 0.000 0.785 1153 P CB 0.243 32.067 31.700 0.208 0.000 0.923 1154 L N 0.829 122.197 121.223 0.242 0.000 2.342 1154 L HA 0.542 4.882 4.340 0.000 0.000 0.271 1154 L C -0.155 176.844 176.870 0.215 0.000 1.008 1154 L CA -1.281 53.720 54.840 0.268 0.000 0.818 1154 L CB 2.023 44.181 42.059 0.164 0.000 1.296 1154 L HN 0.053 nan 8.230 nan 0.000 0.427 1155 V N 2.820 122.851 119.914 0.196 0.000 2.398 1155 V HA 0.378 4.498 4.120 0.000 0.000 0.286 1155 V C -0.139 175.961 176.094 0.009 0.000 1.026 1155 V CA -0.617 61.687 62.300 0.007 0.000 0.868 1155 V CB 1.975 33.702 31.823 -0.160 0.000 0.982 1155 V HN 0.423 nan 8.190 nan 0.000 0.443 1156 V N 7.076 126.975 119.914 -0.024 0.000 2.370 1156 V HA 0.540 4.660 4.120 0.000 0.000 0.283 1156 V C -0.307 175.759 176.094 -0.046 0.000 1.023 1156 V CA -0.405 61.881 62.300 -0.022 0.000 0.857 1156 V CB 1.250 33.064 31.823 -0.014 0.000 0.985 1156 V HN 0.639 nan 8.190 nan 0.000 0.443 1157 L N 6.715 127.909 121.223 -0.048 0.000 2.341 1157 L HA 0.663 5.003 4.340 0.000 0.000 0.267 1157 L C -2.547 174.290 176.870 -0.056 0.000 1.009 1157 L CA -2.041 52.758 54.840 -0.068 0.000 0.819 1157 L CB 1.873 43.870 42.059 -0.102 0.000 1.323 1157 L HN 0.365 nan 8.230 nan 0.000 0.425 1158 P HA -0.042 nan 4.420 nan 0.000 0.269 1158 P C -1.225 176.032 177.300 -0.072 0.000 1.209 1158 P CA -0.075 62.992 63.100 -0.054 0.000 0.776 1158 P CB 0.178 31.836 31.700 -0.071 0.000 0.876 1159 Y N 3.192 123.361 120.300 -0.219 0.000 2.442 1159 Y HA 0.192 4.742 4.550 -0.000 0.000 0.330 1159 Y C 0.147 175.898 175.900 -0.248 0.000 1.129 1159 Y CA 0.087 57.991 58.100 -0.327 0.000 1.365 1159 Y CB 0.326 38.412 38.460 -0.623 0.000 1.233 1159 Y HN 0.219 nan 8.280 nan 0.000 0.529 1160 M N 7.665 126.710 119.600 -0.925 0.000 2.103 1160 M HA 0.154 4.634 4.480 0.000 0.000 0.350 1160 M C 1.094 176.802 176.300 -0.986 0.000 1.100 1160 M CA -0.323 54.546 55.300 -0.717 0.000 1.042 1160 M CB 1.214 33.560 32.600 -0.422 0.000 1.368 1160 M HN 0.807 nan 8.290 nan 0.000 0.404 1161 K N 1.767 121.664 120.400 -0.839 0.000 2.173 1161 K HA -0.184 4.136 4.320 0.000 0.000 0.207 1161 K C 0.906 177.170 176.600 -0.559 0.000 1.046 1161 K CA 1.641 57.528 56.287 -0.667 0.000 0.929 1161 K CB 0.244 32.414 32.500 -0.549 0.000 0.720 1161 K HN 0.592 nan 8.250 nan 0.000 0.453 1162 H N -0.671 118.256 119.070 -0.239 0.000 2.549 1162 H HA 0.187 4.743 4.556 0.000 0.000 0.279 1162 H C 1.083 176.397 175.328 -0.023 0.000 1.018 1162 H CA 0.537 56.536 56.048 -0.080 0.000 1.175 1162 H CB 0.300 29.951 29.762 -0.185 0.000 1.485 1162 H HN 0.470 nan 8.280 nan 0.000 0.543 1163 G N 2.013 110.792 108.800 -0.034 0.000 2.575 1163 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 1163 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 1163 G C 0.045 174.978 174.900 0.055 0.000 1.264 1163 G CA 0.080 45.199 45.100 0.031 0.000 0.935 1163 G HN 0.527 nan 8.290 nan 0.000 0.568 1164 D N -0.031 120.448 120.400 0.133 0.000 2.357 1164 D HA 0.262 4.902 4.640 0.000 0.000 0.242 1164 D C 1.626 177.985 176.300 0.098 0.000 1.153 1164 D CA -0.107 53.975 54.000 0.136 0.000 0.918 1164 D CB 1.448 42.361 40.800 0.189 0.000 1.181 1164 D HN 0.503 nan 8.370 nan 0.000 0.435 1165 L N 1.815 123.064 121.223 0.044 0.000 2.109 1165 L HA -0.075 4.265 4.340 0.000 0.000 0.207 1165 L C 2.740 179.687 176.870 0.128 0.000 1.086 1165 L CA 1.451 56.294 54.840 0.005 0.000 0.760 1165 L CB -0.836 41.176 42.059 -0.078 0.000 0.910 1165 L HN 0.609 nan 8.230 nan 0.000 0.437 1166 R N -0.668 119.909 120.500 0.129 0.000 2.073 1166 R HA -0.170 4.170 4.340 0.000 0.000 0.234 1166 R C 2.014 178.406 176.300 0.153 0.000 1.134 1166 R CA 1.746 57.933 56.100 0.146 0.000 0.952 1166 R CB -0.264 30.116 30.300 0.133 0.000 0.850 1166 R HN 0.419 nan 8.270 nan 0.000 0.433 1167 N N 0.178 118.966 118.700 0.148 0.000 2.166 1167 N HA -0.189 4.551 4.740 0.000 0.000 0.186 1167 N C 1.522 177.155 175.510 0.205 0.000 1.019 1167 N CA 1.278 54.415 53.050 0.144 0.000 0.856 1167 N CB -0.434 38.129 38.487 0.126 0.000 0.993 1167 N HN 0.212 nan 8.380 nan 0.000 0.426 1168 F N 2.451 122.473 119.950 0.120 0.000 2.075 1168 F HA -0.121 4.406 4.527 0.000 0.000 0.297 1168 F C 2.203 178.155 175.800 0.253 0.000 1.113 1168 F CA 1.263 59.378 58.000 0.191 0.000 1.218 1168 F CB -0.290 38.740 39.000 0.051 0.000 0.984 1168 F HN 0.008 nan 8.300 nan 0.000 0.472 1169 I N -1.380 119.365 120.570 0.292 0.000 2.546 1169 I HA -0.109 4.061 4.170 0.000 0.000 0.255 1169 I C 2.196 178.363 176.117 0.083 0.000 1.163 1169 I CA 1.120 62.531 61.300 0.184 0.000 1.457 1169 I CB -0.659 37.486 38.000 0.241 0.000 1.092 1169 I HN 0.054 nan 8.210 nan 0.000 0.434 1170 R N 1.370 121.919 120.500 0.082 0.000 2.189 1170 R HA 0.029 4.369 4.340 0.000 0.000 0.218 1170 R C 0.818 177.111 176.300 -0.013 0.000 1.074 1170 R CA 0.124 56.252 56.100 0.046 0.000 0.991 1170 R CB -0.405 29.933 30.300 0.063 0.000 0.883 1170 R HN 0.401 nan 8.270 nan 0.000 0.457 1171 N N 1.937 120.595 118.700 -0.071 0.000 2.411 1171 N HA -0.097 4.643 4.740 0.000 0.000 0.265 1171 N C 0.060 175.438 175.510 -0.220 0.000 1.266 1171 N CA 0.486 53.401 53.050 -0.226 0.000 0.889 1171 N CB 1.028 39.169 38.487 -0.576 0.000 1.069 1171 N HN 0.112 nan 8.380 nan 0.000 0.476 1172 E N 0.891 120.999 120.200 -0.154 0.000 2.204 1172 E HA -0.132 4.218 4.350 0.000 0.000 0.194 1172 E C 1.517 178.043 176.600 -0.124 0.000 0.989 1172 E CA 1.436 57.777 56.400 -0.098 0.000 0.824 1172 E CB 0.019 29.685 29.700 -0.056 0.000 0.756 1172 E HN 0.797 nan 8.360 nan 0.000 0.477 1173 T N -2.117 112.303 114.554 -0.223 0.000 3.118 1173 T HA -0.059 4.291 4.350 0.000 0.000 0.260 1173 T C 0.414 175.030 174.700 -0.141 0.000 1.139 1173 T CA 0.242 62.230 62.100 -0.186 0.000 1.085 1173 T CB -0.362 68.392 68.868 -0.191 0.000 0.934 1173 T HN 0.162 nan 8.240 nan 0.000 0.518 1174 H N 1.226 120.212 119.070 -0.141 0.000 2.472 1174 H HA 0.479 5.035 4.556 0.000 0.000 0.335 1174 H C -0.146 175.115 175.328 -0.112 0.000 1.136 1174 H CA -1.132 54.798 56.048 -0.197 0.000 1.264 1174 H CB 0.714 30.208 29.762 -0.446 0.000 1.486 1174 H HN 0.107 nan 8.280 nan 0.000 0.517 1175 N N 3.801 122.542 118.700 0.068 0.000 2.813 1175 N HA 0.140 4.880 4.740 0.000 0.000 0.282 1175 N C -2.706 172.834 175.510 0.050 0.000 1.748 1175 N CA -1.120 51.977 53.050 0.078 0.000 0.860 1175 N CB 1.174 39.732 38.487 0.118 0.000 1.204 1175 N HN 0.512 nan 8.380 nan 0.000 0.490 1176 P HA 0.110 nan 4.420 nan 0.000 0.272 1176 P C 0.297 177.464 177.300 -0.221 0.000 1.223 1176 P CA 0.072 63.109 63.100 -0.104 0.000 0.784 1176 P CB 0.927 32.604 31.700 -0.039 0.000 0.923 1177 T N -2.381 111.980 114.554 -0.322 0.000 2.937 1177 T HA 0.270 4.620 4.350 0.000 0.000 0.283 1177 T C 1.384 175.879 174.700 -0.342 0.000 1.012 1177 T CA -0.771 61.071 62.100 -0.430 0.000 0.997 1177 T CB 0.338 68.891 68.868 -0.525 0.000 1.136 1177 T HN 0.020 nan 8.240 nan 0.000 0.551 1178 V N 0.928 120.640 119.914 -0.338 0.000 2.332 1178 V HA -0.153 3.967 4.120 0.000 0.000 0.248 1178 V C 2.837 178.669 176.094 -0.436 0.000 1.055 1178 V CA 2.311 64.376 62.300 -0.390 0.000 1.038 1178 V CB -0.959 30.561 31.823 -0.505 0.000 0.651 1178 V HN 1.002 nan 8.190 nan 0.000 0.450 1179 K N -0.044 120.111 120.400 -0.409 0.000 2.032 1179 K HA -0.231 4.089 4.320 0.000 0.000 0.209 1179 K C 1.884 178.384 176.600 -0.166 0.000 1.048 1179 K CA 1.993 58.115 56.287 -0.274 0.000 0.927 1179 K CB -0.258 32.090 32.500 -0.254 0.000 0.712 1179 K HN 0.467 nan 8.250 nan 0.000 0.441 1180 D N 0.718 120.941 120.400 -0.296 0.000 2.097 1180 D HA -0.170 4.470 4.640 0.000 0.000 0.195 1180 D C 2.013 177.860 176.300 -0.756 0.000 0.989 1180 D CA 1.231 54.931 54.000 -0.499 0.000 0.827 1180 D CB -0.161 40.351 40.800 -0.480 0.000 0.966 1180 D HN 0.252 nan 8.370 nan 0.000 0.456 1181 L N 0.574 121.532 121.223 -0.441 0.000 2.093 1181 L HA -0.087 4.253 4.340 0.000 0.000 0.208 1181 L C 2.584 179.380 176.870 -0.124 0.000 1.085 1181 L CA 0.604 55.302 54.840 -0.238 0.000 0.755 1181 L CB -0.255 41.752 42.059 -0.087 0.000 0.904 1181 L HN 0.013 nan 8.230 nan 0.000 0.435 1182 I N -0.135 120.370 120.570 -0.109 0.000 2.315 1182 I HA -0.185 3.985 4.170 0.000 0.000 0.248 1182 I C 2.633 178.768 176.117 0.029 0.000 1.117 1182 I CA 1.332 62.639 61.300 0.012 0.000 1.404 1182 I CB -0.956 37.076 38.000 0.053 0.000 1.071 1182 I HN 0.294 nan 8.210 nan 0.000 0.419 1183 G N 1.222 110.011 108.800 -0.018 0.000 2.446 1183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 1183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 1183 G C 1.430 176.274 174.900 -0.093 0.000 1.168 1183 G CA 0.517 45.487 45.100 -0.216 0.000 0.771 1183 G HN 0.166 nan 8.290 nan 0.000 0.551 1184 F N 1.780 121.730 119.950 0.000 0.000 2.126 1184 F HA 0.006 4.533 4.527 0.000 0.000 0.299 1184 F C 2.891 178.717 175.800 0.044 0.000 1.096 1184 F CA 0.509 58.516 58.000 0.011 0.000 1.255 1184 F CB -1.163 37.853 39.000 0.027 0.000 0.997 1184 F HN 0.186 nan 8.300 nan 0.000 0.479 1185 G N -0.056 108.885 108.800 0.236 0.000 2.418 1185 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 1185 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 1185 G C 1.728 176.806 174.900 0.297 0.000 1.158 1185 G CA 0.803 46.048 45.100 0.242 0.000 0.771 1185 G HN 0.304 nan 8.290 nan 0.000 0.545 1186 L N 0.713 122.014 121.223 0.131 0.000 2.012 1186 L HA -0.099 4.241 4.340 0.000 0.000 0.210 1186 L C 2.845 179.738 176.870 0.038 0.000 1.073 1186 L CA 1.981 56.843 54.840 0.036 0.000 0.748 1186 L CB -0.916 41.020 42.059 -0.205 0.000 0.891 1186 L HN 0.364 nan 8.230 nan 0.000 0.431 1187 Q N -1.451 118.378 119.800 0.048 0.000 2.119 1187 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 1187 Q C 2.165 178.204 176.000 0.066 0.000 0.972 1187 Q CA 1.615 57.451 55.803 0.055 0.000 0.847 1187 Q CB -0.209 28.575 28.738 0.077 0.000 0.903 1187 Q HN 0.458 nan 8.270 nan 0.000 0.433 1188 V N 1.046 121.040 119.914 0.132 0.000 2.358 1188 V HA -0.261 3.859 4.120 0.000 0.000 0.246 1188 V C 2.302 178.382 176.094 -0.023 0.000 1.047 1188 V CA 1.790 64.163 62.300 0.122 0.000 1.035 1188 V CB -0.942 31.067 31.823 0.310 0.000 0.658 1188 V HN 0.382 nan 8.190 nan 0.000 0.452 1189 A N -0.297 122.522 122.820 -0.001 0.000 1.940 1189 A HA -0.249 4.072 4.320 0.000 0.000 0.219 1189 A C 2.293 179.745 177.584 -0.219 0.000 1.176 1189 A CA 1.981 53.847 52.037 -0.286 0.000 0.631 1189 A CB -0.423 18.474 19.000 -0.171 0.000 0.814 1189 A HN 0.551 nan 8.150 nan 0.000 0.446 1190 K N -0.907 119.436 120.400 -0.095 0.000 2.097 1190 K HA -0.072 4.248 4.320 0.000 0.000 0.205 1190 K C 2.133 178.592 176.600 -0.235 0.000 1.050 1190 K CA 0.996 57.248 56.287 -0.058 0.000 0.938 1190 K CB -0.374 32.175 32.500 0.082 0.000 0.718 1190 K HN 0.471 nan 8.250 nan 0.000 0.442 1191 G N 1.067 109.713 108.800 -0.257 0.000 2.402 1191 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 1191 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 1191 G C 1.450 176.102 174.900 -0.413 0.000 1.162 1191 G CA 0.465 45.324 45.100 -0.402 0.000 0.777 1191 G HN 0.051 nan 8.290 nan 0.000 0.539 1192 M N 0.605 119.889 119.600 -0.526 0.000 2.175 1192 M HA 0.058 4.538 4.480 0.000 0.000 0.264 1192 M C 2.267 178.155 176.300 -0.686 0.000 1.063 1192 M CA 1.052 55.837 55.300 -0.858 0.000 1.119 1192 M CB -0.844 30.640 32.600 -1.861 0.000 1.377 1192 M HN 0.328 nan 8.290 nan 0.000 0.415 1193 K N -0.273 119.862 120.400 -0.443 0.000 2.057 1193 K HA -0.197 4.123 4.320 0.000 0.000 0.207 1193 K C 2.035 178.561 176.600 -0.124 0.000 1.049 1193 K CA 1.261 57.460 56.287 -0.147 0.000 0.931 1193 K CB -0.272 32.200 32.500 -0.047 0.000 0.714 1193 K HN 0.174 nan 8.250 nan 0.000 0.440 1194 F N 1.699 121.431 119.950 -0.365 0.000 2.075 1194 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 1194 F C 1.690 177.331 175.800 -0.264 0.000 1.113 1194 F CA 1.358 59.155 58.000 -0.337 0.000 1.218 1194 F CB -0.252 38.369 39.000 -0.632 0.000 0.984 1194 F HN -0.053 nan 8.300 nan 0.000 0.472 1195 L N 0.187 121.222 121.223 -0.313 0.000 2.079 1195 L HA -0.217 4.123 4.340 0.000 0.000 0.210 1195 L C 2.784 179.555 176.870 -0.165 0.000 1.081 1195 L CA 1.227 55.867 54.840 -0.333 0.000 0.752 1195 L CB -1.234 40.705 42.059 -0.200 0.000 0.896 1195 L HN 0.304 nan 8.230 nan 0.000 0.433 1196 A N -0.149 122.598 122.820 -0.121 0.000 2.015 1196 A HA -0.177 4.144 4.320 0.000 0.000 0.219 1196 A C 2.491 180.046 177.584 -0.047 0.000 1.163 1196 A CA 1.659 53.694 52.037 -0.004 0.000 0.646 1196 A CB -0.517 18.549 19.000 0.110 0.000 0.806 1196 A HN 0.517 nan 8.150 nan 0.000 0.448 1197 S N -0.871 114.745 115.700 -0.140 0.000 2.453 1197 S HA -0.016 4.454 4.470 0.000 0.000 0.231 1197 S C 1.308 175.807 174.600 -0.169 0.000 1.005 1197 S CA 0.927 59.042 58.200 -0.141 0.000 0.949 1197 S CB -0.060 63.044 63.200 -0.160 0.000 0.774 1197 S HN 0.350 nan 8.310 nan 0.000 0.510 1198 K N 0.857 121.117 120.400 -0.233 0.000 2.387 1198 K HA 0.258 4.578 4.320 0.000 0.000 0.198 1198 K C -0.047 176.550 176.600 -0.005 0.000 1.022 1198 K CA -0.085 56.109 56.287 -0.155 0.000 1.128 1198 K CB 0.085 32.438 32.500 -0.245 0.000 0.853 1198 K HN 0.151 nan 8.250 nan 0.000 0.523 1199 K N -0.045 120.359 120.400 0.006 0.000 3.160 1199 K HA -0.210 4.110 4.320 0.000 0.000 0.280 1199 K C -0.359 176.308 176.600 0.112 0.000 1.154 1199 K CA 0.465 56.781 56.287 0.049 0.000 0.822 1199 K CB -2.575 29.947 32.500 0.037 0.000 1.239 1199 K HN 0.292 nan 8.250 nan 0.000 0.489 1200 F N 0.612 120.544 119.950 -0.031 0.000 2.391 1200 F HA 0.379 4.906 4.527 -0.000 0.000 0.359 1200 F C 0.300 176.110 175.800 0.016 0.000 1.122 1200 F CA -0.935 57.068 58.000 0.005 0.000 1.120 1200 F CB 0.911 39.919 39.000 0.013 0.000 1.142 1200 F HN -0.153 nan 8.300 nan 0.000 0.483 1201 V N 7.261 126.894 119.914 -0.468 0.000 2.406 1201 V HA 0.044 4.164 4.120 0.000 0.000 0.272 1201 V C 1.184 176.924 176.094 -0.591 0.000 1.043 1201 V CA -0.302 61.816 62.300 -0.304 0.000 0.915 1201 V CB 0.860 32.609 31.823 -0.123 0.000 0.988 1201 V HN 0.862 nan 8.190 nan 0.000 0.466 1202 H N 5.140 124.054 119.070 -0.259 0.000 2.307 1202 H HA -0.012 4.544 4.556 0.000 0.000 0.303 1202 H C 1.651 176.906 175.328 -0.121 0.000 1.073 1202 H CA 2.125 58.109 56.048 -0.107 0.000 1.338 1202 H CB 0.392 30.229 29.762 0.125 0.000 1.389 1202 H HN 0.742 nan 8.280 nan 0.000 0.503 1203 R N -1.135 119.456 120.500 0.152 0.000 3.590 1203 R HA -0.175 4.165 4.340 0.000 0.000 0.463 1203 R C -0.348 176.017 176.300 0.109 0.000 0.657 1203 R CA 1.381 57.469 56.100 -0.020 0.000 1.512 1203 R CB -1.368 28.668 30.300 -0.441 0.000 2.154 1203 R HN 0.334 nan 8.270 nan 0.000 0.409 1204 D N 0.270 120.880 120.400 0.349 0.000 2.992 1204 D HA 0.162 4.802 4.640 0.000 0.000 0.372 1204 D C -1.247 175.149 176.300 0.159 0.000 1.374 1204 D CA -0.419 53.719 54.000 0.230 0.000 0.769 1204 D CB 0.424 41.297 40.800 0.123 0.000 1.215 1204 D HN 0.044 nan 8.370 nan 0.000 0.473 1205 L N 1.644 122.873 121.223 0.010 0.000 2.418 1205 L HA 0.664 5.004 4.340 0.000 0.000 0.274 1205 L C -0.518 176.312 176.870 -0.067 0.000 1.135 1205 L CA 0.257 54.959 54.840 -0.231 0.000 0.870 1205 L CB 0.295 42.302 42.059 -0.088 0.000 1.154 1205 L HN 0.235 nan 8.230 nan 0.000 0.462 1206 A N 3.946 126.690 122.820 -0.128 0.000 2.601 1206 A HA 0.697 5.017 4.320 0.000 0.000 0.291 1206 A C 0.436 178.021 177.584 0.003 0.000 1.075 1206 A CA -0.158 51.777 52.037 -0.171 0.000 0.671 1206 A CB 0.451 18.970 19.000 -0.802 0.000 1.277 1206 A HN 1.006 nan 8.150 nan 0.000 0.417 1207 A N 0.476 123.372 122.820 0.127 0.000 2.070 1207 A HA -0.102 4.218 4.320 0.000 0.000 0.220 1207 A C 1.867 179.503 177.584 0.086 0.000 1.159 1207 A CA 1.820 53.932 52.037 0.124 0.000 0.656 1207 A CB -0.536 18.573 19.000 0.182 0.000 0.800 1207 A HN 1.026 nan 8.150 nan 0.000 0.453 1208 R N -1.197 119.331 120.500 0.046 0.000 2.280 1208 R HA 0.049 4.389 4.340 0.000 0.000 0.207 1208 R C 0.300 176.691 176.300 0.152 0.000 1.043 1208 R CA 1.295 57.424 56.100 0.049 0.000 1.006 1208 R CB -0.275 30.000 30.300 -0.042 0.000 0.885 1208 R HN 0.274 nan 8.270 nan 0.000 0.467 1209 N N -0.024 118.756 118.700 0.132 0.000 2.204 1209 N HA 0.131 4.871 4.740 0.000 0.000 0.219 1209 N C -1.107 174.471 175.510 0.114 0.000 1.151 1209 N CA -0.155 53.020 53.050 0.209 0.000 0.867 1209 N CB 0.774 39.364 38.487 0.172 0.000 1.043 1209 N HN 0.131 nan 8.380 nan 0.000 0.516 1210 C N 1.852 121.200 119.300 0.080 0.000 2.322 1210 C HA 0.534 4.994 4.460 0.000 0.000 0.324 1210 C C 0.312 175.296 174.990 -0.009 0.000 1.284 1210 C CA -0.928 58.100 59.018 0.016 0.000 1.606 1210 C CB 0.382 28.126 27.740 0.006 0.000 2.251 1210 C HN 0.180 nan 8.230 nan 0.000 0.502 1211 M N 2.954 122.515 119.600 -0.065 0.000 2.368 1211 M HA 0.581 5.061 4.480 0.000 0.000 0.311 1211 M C -0.578 175.622 176.300 -0.168 0.000 1.168 1211 M CA -0.914 54.323 55.300 -0.105 0.000 1.044 1211 M CB 0.850 33.361 32.600 -0.149 0.000 1.506 1211 M HN 0.439 nan 8.290 nan 0.000 0.475 1212 L N 2.646 123.748 121.223 -0.201 0.000 2.446 1212 L HA 0.359 4.699 4.340 0.000 0.000 0.268 1212 L C -0.560 176.164 176.870 -0.244 0.000 0.975 1212 L CA -0.393 54.285 54.840 -0.271 0.000 0.848 1212 L CB 0.889 42.682 42.059 -0.444 0.000 1.225 1212 L HN 0.749 nan 8.230 nan 0.000 0.410 1213 D N 2.970 123.223 120.400 -0.244 0.000 2.447 1213 D HA 0.053 4.693 4.640 0.000 0.000 0.265 1213 D C 0.846 176.952 176.300 -0.323 0.000 1.250 1213 D CA -0.025 53.808 54.000 -0.278 0.000 1.046 1213 D CB 0.518 41.184 40.800 -0.224 0.000 1.095 1213 D HN 0.566 nan 8.370 nan 0.000 0.555 1214 E N 0.030 120.026 120.200 -0.341 0.000 2.409 1214 E HA -0.213 4.137 4.350 0.000 0.000 0.198 1214 E C 0.558 176.895 176.600 -0.440 0.000 1.024 1214 E CA 1.061 57.230 56.400 -0.384 0.000 0.861 1214 E CB -0.326 29.224 29.700 -0.251 0.000 0.788 1214 E HN 0.570 nan 8.360 nan 0.000 0.521 1215 K N -0.207 119.996 120.400 -0.329 0.000 2.399 1215 K HA 0.180 4.500 4.320 0.000 0.000 0.204 1215 K C -0.724 175.850 176.600 -0.043 0.000 1.023 1215 K CA -0.221 55.969 56.287 -0.163 0.000 1.127 1215 K CB 0.066 32.539 32.500 -0.046 0.000 0.856 1215 K HN -0.085 nan 8.250 nan 0.000 0.514 1216 F N 0.030 119.982 119.950 0.003 0.000 3.080 1216 F HA -0.248 4.280 4.527 0.000 0.000 0.292 1216 F C -0.244 175.547 175.800 -0.014 0.000 0.891 1216 F CA 0.426 58.396 58.000 -0.049 0.000 1.086 1216 F CB -2.784 36.234 39.000 0.030 0.000 1.095 1216 F HN -0.117 nan 8.300 nan 0.000 0.633 1217 T N 1.014 115.575 114.554 0.011 0.000 2.767 1217 T HA 0.613 4.963 4.350 0.000 0.000 0.288 1217 T C 0.375 175.034 174.700 -0.068 0.000 0.963 1217 T CA -0.575 61.522 62.100 -0.005 0.000 1.019 1217 T CB 1.629 70.469 68.868 -0.046 0.000 0.923 1217 T HN 0.042 nan 8.240 nan 0.000 0.468 1218 V N 5.232 125.122 119.914 -0.041 0.000 2.498 1218 V HA 0.363 4.483 4.120 0.000 0.000 0.279 1218 V C 0.242 176.297 176.094 -0.066 0.000 1.048 1218 V CA -0.590 61.658 62.300 -0.086 0.000 0.967 1218 V CB 0.755 32.554 31.823 -0.040 0.000 0.988 1218 V HN 0.677 nan 8.190 nan 0.000 0.473 1219 K N 3.863 124.210 120.400 -0.088 0.000 2.450 1219 K HA 0.474 4.794 4.320 0.000 0.000 0.257 1219 K C -0.915 175.647 176.600 -0.063 0.000 0.953 1219 K CA -0.688 55.553 56.287 -0.078 0.000 0.844 1219 K CB 2.116 34.554 32.500 -0.103 0.000 1.103 1219 K HN 0.416 nan 8.250 nan 0.000 0.429 1220 V N 2.333 122.218 119.914 -0.048 0.000 2.585 1220 V HA 0.314 4.434 4.120 0.000 0.000 0.296 1220 V C 0.570 176.674 176.094 0.016 0.000 1.035 1220 V CA 0.235 62.525 62.300 -0.016 0.000 1.084 1220 V CB 0.760 32.559 31.823 -0.040 0.000 0.953 1220 V HN 0.974 nan 8.190 nan 0.000 0.483 1221 A N 3.922 126.792 122.820 0.083 0.000 2.583 1221 A HA 0.822 5.142 4.320 0.000 0.000 0.299 1221 A C -1.306 176.380 177.584 0.170 0.000 1.258 1221 A CA -0.448 51.618 52.037 0.049 0.000 0.682 1221 A CB 1.894 20.820 19.000 -0.123 0.000 1.332 1221 A HN 0.616 nan 8.150 nan 0.000 0.485 1222 D N -1.132 119.277 120.400 0.014 0.000 2.365 1222 D HA 0.410 5.050 4.640 0.000 0.000 0.235 1222 D C -0.350 175.949 176.300 -0.003 0.000 1.368 1222 D CA -0.385 53.652 54.000 0.061 0.000 1.001 1222 D CB 0.512 41.295 40.800 -0.028 0.000 1.364 1222 D HN 0.193 nan 8.370 nan 0.000 0.577 1223 F N 2.418 122.382 119.950 0.024 0.000 2.126 1223 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 1223 F C 2.111 177.922 175.800 0.018 0.000 1.096 1223 F CA 1.942 59.949 58.000 0.011 0.000 1.255 1223 F CB -0.382 38.618 39.000 0.001 0.000 0.997 1223 F HN 0.614 nan 8.300 nan 0.000 0.479 1245 L N 1.063 122.332 121.223 0.078 0.000 2.439 1245 L HA 0.398 4.738 4.340 0.000 0.000 0.269 1245 L C -1.530 175.418 176.870 0.131 0.000 1.179 1245 L CA -1.829 53.075 54.840 0.106 0.000 0.828 1245 L CB 0.970 43.110 42.059 0.134 0.000 1.106 1245 L HN 0.192 nan 8.230 nan 0.000 0.467 1246 P HA 0.034 nan 4.420 nan 0.000 0.225 1246 P C 0.994 178.501 177.300 0.345 0.000 1.813 1246 P CA -0.256 62.992 63.100 0.247 0.000 1.013 1246 P CB 0.159 31.952 31.700 0.155 0.000 1.961 1247 V N 0.369 120.417 119.914 0.223 0.000 2.453 1247 V HA -0.264 3.856 4.120 0.000 0.000 0.252 1247 V C 1.858 178.013 176.094 0.102 0.000 1.068 1247 V CA 1.417 63.788 62.300 0.118 0.000 1.070 1247 V CB -1.235 30.599 31.823 0.019 0.000 0.664 1247 V HN 0.167 nan 8.190 nan 0.000 0.461 1248 K N -1.191 119.326 120.400 0.195 0.000 2.439 1248 K HA -0.034 4.286 4.320 0.000 0.000 0.197 1248 K C 1.611 178.211 176.600 0.000 0.000 1.041 1248 K CA 1.366 57.667 56.287 0.024 0.000 0.970 1248 K CB -0.128 32.326 32.500 -0.076 0.000 0.773 1248 K HN 0.710 nan 8.250 nan 0.000 0.479 1249 W N 0.191 121.604 121.300 0.187 0.000 3.008 1249 W HA 0.255 4.915 4.660 0.000 0.000 0.355 1249 W C 0.158 176.840 176.519 0.272 0.000 1.095 1249 W CA -0.471 57.045 57.345 0.285 0.000 1.738 1249 W CB 0.322 29.936 29.460 0.256 0.000 1.091 1249 W HN -0.040 nan 8.180 nan 0.000 0.574 1250 M N 0.550 120.299 119.600 0.250 0.000 2.249 1250 M HA 0.388 4.868 4.480 0.000 0.000 0.351 1250 M C 0.652 176.580 176.300 -0.620 0.000 1.180 1250 M CA -0.172 55.112 55.300 -0.027 0.000 1.127 1250 M CB 1.303 33.894 32.600 -0.015 0.000 1.546 1250 M HN -0.247 nan 8.290 nan 0.000 0.461 1251 A N 2.806 125.159 122.820 -0.779 0.000 2.366 1251 A HA 0.263 4.583 4.320 0.000 0.000 0.249 1251 A C 1.025 177.987 177.584 -1.035 0.000 1.084 1251 A CA -0.376 50.803 52.037 -1.431 0.000 0.794 1251 A CB 0.225 18.905 19.000 -0.534 0.000 1.034 1251 A HN 1.049 nan 8.150 nan 0.000 0.491 1252 L N 0.460 121.008 121.223 -1.125 0.000 1.971 1252 L HA -0.238 4.102 4.340 0.000 0.000 0.215 1252 L C 2.911 179.558 176.870 -0.373 0.000 1.072 1252 L CA 2.172 56.668 54.840 -0.573 0.000 0.758 1252 L CB -0.452 41.395 42.059 -0.353 0.000 0.889 1252 L HN 1.010 nan 8.230 nan 0.000 0.433 1253 E N -0.374 119.645 120.200 -0.300 0.000 2.160 1253 E HA -0.213 4.137 4.350 0.000 0.000 0.195 1253 E C 1.938 178.368 176.600 -0.283 0.000 0.991 1253 E CA 1.953 58.218 56.400 -0.224 0.000 0.810 1253 E CB -0.448 29.161 29.700 -0.150 0.000 0.742 1253 E HN 0.457 nan 8.360 nan 0.000 0.466 1254 S N 1.122 116.585 115.700 -0.395 0.000 2.387 1254 S HA 0.046 4.516 4.470 0.000 0.000 0.226 1254 S C 2.163 176.512 174.600 -0.419 0.000 1.026 1254 S CA 0.748 58.615 58.200 -0.555 0.000 0.972 1254 S CB -0.224 62.470 63.200 -0.844 0.000 0.814 1254 S HN 0.185 nan 8.310 nan 0.000 0.477 1255 L N 1.187 122.206 121.223 -0.340 0.000 2.141 1255 L HA -0.104 4.236 4.340 0.000 0.000 0.209 1255 L C 2.595 179.349 176.870 -0.193 0.000 1.094 1255 L CA 1.122 55.819 54.840 -0.239 0.000 0.763 1255 L CB -0.367 41.540 42.059 -0.254 0.000 0.908 1255 L HN 0.345 nan 8.230 nan 0.000 0.437 1256 Q N -1.599 118.080 119.800 -0.201 0.000 2.269 1256 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 1256 Q C 1.694 177.618 176.000 -0.126 0.000 0.946 1256 Q CA 1.361 57.073 55.803 -0.152 0.000 0.877 1256 Q CB 0.350 29.002 28.738 -0.142 0.000 0.963 1256 Q HN 0.357 nan 8.270 nan 0.000 0.472 1257 T N -0.954 113.510 114.554 -0.150 0.000 2.964 1257 T HA 0.036 4.386 4.350 0.000 0.000 0.249 1257 T C -0.096 174.544 174.700 -0.100 0.000 1.000 1257 T CA 0.045 62.074 62.100 -0.117 0.000 0.992 1257 T CB 0.510 69.304 68.868 -0.123 0.000 1.087 1257 T HN 0.116 nan 8.240 nan 0.000 0.489 1258 Q N 0.242 119.949 119.800 -0.156 0.000 2.429 1258 Q HA -0.131 4.209 4.340 0.000 0.000 0.232 1258 Q C 0.117 176.106 176.000 -0.019 0.000 0.724 1258 Q CA 0.948 56.717 55.803 -0.057 0.000 1.287 1258 Q CB -1.077 27.692 28.738 0.053 0.000 1.429 1258 Q HN 0.369 nan 8.270 nan 0.000 0.721 1259 K N 0.590 120.879 120.400 -0.185 0.000 2.156 1259 K HA 0.551 4.871 4.320 0.000 0.000 0.271 1259 K C -1.131 175.302 176.600 -0.278 0.000 0.995 1259 K CA -0.344 55.902 56.287 -0.069 0.000 0.890 1259 K CB 0.604 33.073 32.500 -0.052 0.000 1.073 1259 K HN -0.075 nan 8.250 nan 0.000 0.454 1260 F N 1.254 121.196 119.950 -0.013 0.000 2.508 1260 F HA 0.343 4.870 4.527 0.000 0.000 0.325 1260 F C 0.763 176.564 175.800 0.002 0.000 1.090 1260 F CA -0.416 57.584 58.000 -0.001 0.000 0.945 1260 F CB 2.139 41.139 39.000 0.000 0.000 1.156 1260 F HN 0.661 nan 8.300 nan 0.000 0.463 1261 T N -2.675 111.978 114.554 0.165 0.000 2.669 1261 T HA 0.313 4.663 4.350 0.000 0.000 0.283 1261 T C 0.581 175.369 174.700 0.147 0.000 1.019 1261 T CA -0.415 61.754 62.100 0.115 0.000 1.039 1261 T CB 1.397 70.303 68.868 0.064 0.000 1.374 1261 T HN 0.377 nan 8.240 nan 0.000 0.523 1262 T N 0.471 115.100 114.554 0.126 0.000 2.942 1262 T HA 0.057 4.407 4.350 0.000 0.000 0.265 1262 T C 1.721 176.519 174.700 0.164 0.000 1.062 1262 T CA 0.620 62.828 62.100 0.179 0.000 1.139 1262 T CB -0.259 68.707 68.868 0.163 0.000 0.883 1262 T HN 0.415 nan 8.240 nan 0.000 0.468 1263 K N 1.726 122.186 120.400 0.099 0.000 2.283 1263 K HA 0.042 4.362 4.320 0.000 0.000 0.202 1263 K C 2.520 179.215 176.600 0.157 0.000 1.048 1263 K CA 0.962 57.294 56.287 0.076 0.000 0.948 1263 K CB -0.410 32.121 32.500 0.051 0.000 0.742 1263 K HN 0.515 nan 8.250 nan 0.000 0.458 1264 S N 0.134 115.940 115.700 0.177 0.000 2.501 1264 S HA -0.012 4.458 4.470 0.000 0.000 0.220 1264 S C 1.328 176.139 174.600 0.351 0.000 0.997 1264 S CA 0.402 58.734 58.200 0.219 0.000 0.919 1264 S CB 0.150 63.387 63.200 0.062 0.000 0.778 1264 S HN 0.047 nan 8.310 nan 0.000 0.523 1265 D N 1.713 122.326 120.400 0.355 0.000 2.183 1265 D HA 0.053 4.693 4.640 0.000 0.000 0.203 1265 D C 1.964 178.578 176.300 0.523 0.000 0.969 1265 D CA 0.553 54.826 54.000 0.456 0.000 0.842 1265 D CB -0.207 40.886 40.800 0.489 0.000 0.957 1265 D HN 0.294 nan 8.370 nan 0.000 0.484 1266 V N 0.730 120.814 119.914 0.284 0.000 2.427 1266 V HA -0.179 3.941 4.120 0.000 0.000 0.248 1266 V C 2.144 178.426 176.094 0.313 0.000 1.051 1266 V CA 1.089 63.420 62.300 0.052 0.000 1.048 1266 V CB -0.356 31.316 31.823 -0.252 0.000 0.666 1266 V HN 0.395 nan 8.190 nan 0.000 0.456 1267 W N 1.171 122.613 121.300 0.237 0.000 2.355 1267 W HA -0.197 4.463 4.660 0.000 0.000 0.309 1267 W C 2.530 179.335 176.519 0.476 0.000 1.206 1267 W CA 2.125 59.697 57.345 0.379 0.000 1.284 1267 W CB -0.651 28.998 29.460 0.316 0.000 1.145 1267 W HN 0.322 nan 8.180 nan 0.000 0.502 1268 S N 0.694 116.872 115.700 0.798 0.000 2.383 1268 S HA -0.240 4.230 4.470 0.000 0.000 0.229 1268 S C 1.571 176.550 174.600 0.632 0.000 1.030 1268 S CA 1.635 60.279 58.200 0.740 0.000 1.002 1268 S CB -1.043 62.530 63.200 0.623 0.000 0.829 1268 S HN 0.333 nan 8.310 nan 0.000 0.467 1269 F N 2.611 122.813 119.950 0.421 0.000 2.171 1269 F HA 0.008 4.535 4.527 0.000 0.000 0.300 1269 F C 2.245 178.186 175.800 0.234 0.000 1.090 1269 F CA 1.195 59.399 58.000 0.340 0.000 1.293 1269 F CB -0.970 38.281 39.000 0.418 0.000 1.013 1269 F HN 0.204 nan 8.300 nan 0.000 0.486 1270 G N 0.023 108.840 108.800 0.029 0.000 2.440 1270 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 1270 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 1270 G C 1.714 176.684 174.900 0.117 0.000 1.154 1270 G CA 1.249 46.163 45.100 -0.310 0.000 0.767 1270 G HN 0.347 nan 8.290 nan 0.000 0.552 1271 V N 0.730 120.929 119.914 0.474 0.000 2.427 1271 V HA -0.092 4.028 4.120 0.000 0.000 0.248 1271 V C 2.664 178.960 176.094 0.337 0.000 1.051 1271 V CA 1.480 64.008 62.300 0.380 0.000 1.048 1271 V CB -0.401 31.462 31.823 0.067 0.000 0.666 1271 V HN 0.389 nan 8.190 nan 0.000 0.456 1272 L N -0.728 120.684 121.223 0.314 0.000 2.083 1272 L HA -0.171 4.169 4.340 0.000 0.000 0.209 1272 L C 2.337 179.263 176.870 0.094 0.000 1.083 1272 L CA 1.586 56.584 54.840 0.263 0.000 0.752 1272 L CB -0.167 42.008 42.059 0.194 0.000 0.899 1272 L HN 0.247 nan 8.230 nan 0.000 0.433 1273 L N -1.651 119.506 121.223 -0.110 0.000 2.017 1273 L HA -0.279 4.061 4.340 0.000 0.000 0.208 1273 L C 2.367 179.290 176.870 0.088 0.000 1.073 1273 L CA 1.928 56.698 54.840 -0.116 0.000 0.745 1273 L CB -0.711 41.190 42.059 -0.263 0.000 0.894 1273 L HN 0.513 nan 8.230 nan 0.000 0.432 1274 W N 1.367 122.676 121.300 0.014 0.000 2.335 1274 W HA -0.228 4.432 4.660 0.000 0.000 0.311 1274 W C 2.480 179.017 176.519 0.029 0.000 1.213 1274 W CA 1.845 59.226 57.345 0.061 0.000 1.274 1274 W CB -0.034 29.494 29.460 0.114 0.000 1.148 1274 W HN 0.111 nan 8.180 nan 0.000 0.498 1275 E N -0.006 120.403 120.200 0.348 0.000 2.058 1275 E HA -0.274 4.076 4.350 0.000 0.000 0.194 1275 E C 2.206 178.836 176.600 0.049 0.000 0.997 1275 E CA 1.804 58.331 56.400 0.211 0.000 0.801 1275 E CB -0.698 29.212 29.700 0.350 0.000 0.746 1275 E HN 0.359 nan 8.360 nan 0.000 0.450 1276 L N 0.259 121.531 121.223 0.082 0.000 1.994 1276 L HA -0.215 4.125 4.340 0.000 0.000 0.208 1276 L C 2.497 179.364 176.870 -0.004 0.000 1.071 1276 L CA 0.847 55.734 54.840 0.079 0.000 0.745 1276 L CB -0.337 41.788 42.059 0.110 0.000 0.892 1276 L HN 0.236 nan 8.230 nan 0.000 0.431 1277 M N -0.563 118.995 119.600 -0.070 0.000 2.446 1277 M HA -0.097 4.383 4.480 0.000 0.000 0.263 1277 M C 2.096 178.301 176.300 -0.158 0.000 1.066 1277 M CA 1.631 56.867 55.300 -0.107 0.000 1.087 1277 M CB -1.620 30.915 32.600 -0.107 0.000 1.406 1277 M HN 0.408 nan 8.290 nan 0.000 0.459 1278 T N -3.515 110.858 114.554 -0.302 0.000 3.086 1278 T HA 0.257 4.607 4.350 0.000 0.000 0.250 1278 T C 0.739 175.377 174.700 -0.104 0.000 1.074 1278 T CA -0.331 61.590 62.100 -0.297 0.000 0.988 1278 T CB -0.037 68.335 68.868 -0.828 0.000 0.988 1278 T HN 0.422 nan 8.240 nan 0.000 0.530 1279 R N 0.645 121.112 120.500 -0.055 0.000 3.423 1279 R HA -0.137 4.203 4.340 0.000 0.000 0.271 1279 R C 0.937 177.259 176.300 0.036 0.000 1.093 1279 R CA 0.391 56.501 56.100 0.017 0.000 0.730 1279 R CB -2.197 28.116 30.300 0.022 0.000 1.190 1279 R HN 0.962 nan 8.270 nan 0.000 0.437 1280 G N -1.738 107.081 108.800 0.032 0.000 2.149 1280 G HA2 -0.204 3.756 3.960 0.000 0.000 0.235 1280 G HA3 -0.204 3.756 3.960 0.000 0.000 0.235 1280 G C 0.194 175.133 174.900 0.064 0.000 1.018 1280 G CA 0.186 45.336 45.100 0.083 0.000 0.728 1280 G HN 0.823 nan 8.290 nan 0.000 0.508 1281 A N 0.378 123.170 122.820 -0.047 0.000 2.332 1281 A HA 0.771 5.091 4.320 0.000 0.000 0.258 1281 A C -1.431 176.222 177.584 0.115 0.000 1.087 1281 A CA -0.902 51.087 52.037 -0.080 0.000 0.802 1281 A CB 0.523 19.196 19.000 -0.544 0.000 1.042 1281 A HN 0.278 nan 8.150 nan 0.000 0.489 1282 P HA 0.283 nan 4.420 nan 0.000 0.286 1282 P C -2.762 174.573 177.300 0.058 0.000 1.269 1282 P CA -1.404 61.784 63.100 0.147 0.000 0.787 1282 P CB 0.581 32.349 31.700 0.114 0.000 0.920 1283 P HA 0.024 nan 4.420 nan 0.000 0.271 1283 P C -0.489 176.536 177.300 -0.459 0.000 1.218 1283 P CA 0.020 62.678 63.100 -0.737 0.000 0.780 1283 P CB -0.046 31.038 31.700 -1.027 0.000 0.901 1284 Y N -0.247 119.752 120.300 -0.502 0.000 2.980 1284 Y HA -0.187 4.363 4.550 0.000 0.000 0.199 1284 Y C -1.245 174.512 175.900 -0.239 0.000 1.319 1284 Y CA -0.406 57.465 58.100 -0.382 0.000 0.877 1284 Y CB -2.751 35.416 38.460 -0.488 0.000 1.259 1284 Y HN 0.435 nan 8.280 nan 0.000 0.437 1285 P HA -0.208 nan 4.420 nan 0.000 0.215 1285 P C 1.152 178.459 177.300 0.012 0.000 1.163 1285 P CA 2.338 65.451 63.100 0.022 0.000 0.894 1285 P CB 0.139 31.884 31.700 0.076 0.000 0.791 1286 D N -1.416 118.985 120.400 0.001 0.000 2.269 1286 D HA -0.042 4.598 4.640 0.000 0.000 0.208 1286 D C 0.379 176.639 176.300 -0.066 0.000 0.963 1286 D CA 0.394 54.389 54.000 -0.008 0.000 0.864 1286 D CB -0.970 39.840 40.800 0.018 0.000 0.936 1286 D HN 0.027 nan 8.370 nan 0.000 0.505 1287 V N 2.662 122.480 119.914 -0.159 0.000 2.583 1287 V HA 0.097 4.217 4.120 0.000 0.000 0.287 1287 V C 0.587 176.595 176.094 -0.142 0.000 1.051 1287 V CA -1.142 61.002 62.300 -0.259 0.000 1.010 1287 V CB 0.725 32.154 31.823 -0.656 0.000 0.988 1287 V HN 0.289 nan 8.190 nan 0.000 0.478 1288 N N 2.259 120.907 118.700 -0.087 0.000 2.530 1288 N HA 0.045 4.785 4.740 0.000 0.000 0.273 1288 N C 0.740 176.241 175.510 -0.016 0.000 1.173 1288 N CA -0.247 52.799 53.050 -0.007 0.000 0.967 1288 N CB 1.541 40.068 38.487 0.066 0.000 1.109 1288 N HN 0.555 nan 8.380 nan 0.000 0.453 1289 T N 1.171 115.740 114.554 0.026 0.000 2.788 1289 T HA -0.165 4.185 4.350 0.000 0.000 0.268 1289 T C 1.170 175.894 174.700 0.041 0.000 1.044 1289 T CA 1.005 63.119 62.100 0.023 0.000 1.139 1289 T CB -0.521 68.385 68.868 0.064 0.000 0.867 1289 T HN 0.585 nan 8.240 nan 0.000 0.454 1290 F N 1.468 121.394 119.950 -0.041 0.000 2.408 1290 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 1290 F C 0.528 176.301 175.800 -0.045 0.000 1.090 1290 F CA 0.870 58.850 58.000 -0.034 0.000 1.427 1290 F CB 0.274 39.261 39.000 -0.022 0.000 1.070 1290 F HN 0.001 nan 8.300 nan 0.000 0.549 1291 D N -0.108 120.198 120.400 -0.157 0.000 3.256 1291 D HA 0.073 4.713 4.640 0.000 0.000 0.332 1291 D C 1.070 177.276 176.300 -0.157 0.000 1.327 1291 D CA -0.026 53.825 54.000 -0.250 0.000 0.735 1291 D CB -0.017 40.650 40.800 -0.222 0.000 1.280 1291 D HN 0.215 nan 8.370 nan 0.000 0.572 1292 I N 0.165 120.611 120.570 -0.207 0.000 2.394 1292 I HA -0.165 4.005 4.170 0.000 0.000 0.251 1292 I C 1.994 178.010 176.117 -0.169 0.000 1.136 1292 I CA 1.712 62.856 61.300 -0.260 0.000 1.425 1292 I CB 0.077 37.842 38.000 -0.391 0.000 1.079 1292 I HN -0.009 nan 8.210 nan 0.000 0.425 1293 T N -0.292 114.152 114.554 -0.184 0.000 2.684 1293 T HA -0.174 4.176 4.350 0.000 0.000 0.267 1293 T C 2.020 176.656 174.700 -0.107 0.000 1.036 1293 T CA 1.941 63.943 62.100 -0.163 0.000 1.148 1293 T CB -0.489 68.267 68.868 -0.187 0.000 0.863 1293 T HN 0.190 nan 8.240 nan 0.000 0.436 1294 V N 0.280 120.138 119.914 -0.092 0.000 2.407 1294 V HA -0.156 3.965 4.120 0.000 0.000 0.248 1294 V C 1.989 178.075 176.094 -0.013 0.000 1.055 1294 V CA 1.542 63.811 62.300 -0.051 0.000 1.049 1294 V CB -0.656 31.144 31.823 -0.038 0.000 0.662 1294 V HN 0.513 nan 8.190 nan 0.000 0.455 1295 Y N 0.381 120.604 120.300 -0.128 0.000 2.133 1295 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 1295 Y C 2.210 178.044 175.900 -0.110 0.000 1.134 1295 Y CA 1.711 59.740 58.100 -0.118 0.000 1.133 1295 Y CB -0.215 38.141 38.460 -0.173 0.000 0.987 1295 Y HN 0.136 nan 8.280 nan 0.000 0.502 1296 L N -0.403 120.802 121.223 -0.030 0.000 2.083 1296 L HA -0.237 4.103 4.340 0.000 0.000 0.209 1296 L C 2.273 179.088 176.870 -0.092 0.000 1.083 1296 L CA 1.149 55.946 54.840 -0.072 0.000 0.752 1296 L CB -0.569 41.476 42.059 -0.022 0.000 0.899 1296 L HN 0.277 nan 8.230 nan 0.000 0.433 1297 L N -0.737 120.435 121.223 -0.085 0.000 2.465 1297 L HA -0.144 4.196 4.340 0.000 0.000 0.224 1297 L C 2.316 179.135 176.870 -0.085 0.000 1.145 1297 L CA 0.574 55.371 54.840 -0.071 0.000 0.834 1297 L CB -0.327 41.694 42.059 -0.064 0.000 0.944 1297 L HN 0.356 nan 8.230 nan 0.000 0.451 1298 Q N 0.138 119.861 119.800 -0.129 0.000 2.436 1298 Q HA 0.009 4.349 4.340 0.000 0.000 0.209 1298 Q C 1.050 176.973 176.000 -0.128 0.000 0.965 1298 Q CA 0.658 56.381 55.803 -0.133 0.000 0.910 1298 Q CB 0.235 28.864 28.738 -0.182 0.000 0.980 1298 Q HN 0.576 nan 8.270 nan 0.000 0.491 1299 G N 1.152 109.875 108.800 -0.129 0.000 2.309 1299 G HA2 -0.186 3.774 3.960 0.000 0.000 0.183 1299 G HA3 -0.186 3.774 3.960 0.000 0.000 0.183 1299 G C -0.530 174.302 174.900 -0.115 0.000 1.063 1299 G CA -0.523 44.520 45.100 -0.094 0.000 0.768 1299 G HN 0.129 nan 8.290 nan 0.000 0.490 1300 R N -0.650 119.747 120.500 -0.171 0.000 2.832 1300 R HA 0.930 5.270 4.340 0.000 0.000 0.271 1300 R C -0.025 176.233 176.300 -0.070 0.000 0.996 1300 R CA -0.992 55.001 56.100 -0.179 0.000 0.977 1300 R CB 1.449 31.461 30.300 -0.478 0.000 1.168 1300 R HN 0.141 nan 8.270 nan 0.000 0.482 1301 R N 0.661 121.148 120.500 -0.022 0.000 2.781 1301 R HA 0.396 4.736 4.340 0.000 0.000 0.269 1301 R C -0.842 175.405 176.300 -0.088 0.000 1.025 1301 R CA -1.142 54.901 56.100 -0.095 0.000 0.914 1301 R CB 0.848 31.134 30.300 -0.023 0.000 1.236 1301 R HN 0.414 nan 8.270 nan 0.000 0.465 1302 L N 1.778 122.749 121.223 -0.419 0.000 2.483 1302 L HA 0.187 4.527 4.340 0.000 0.000 0.276 1302 L C 0.626 177.563 176.870 0.111 0.000 1.213 1302 L CA 0.038 54.605 54.840 -0.455 0.000 0.843 1302 L CB 0.126 41.467 42.059 -1.196 0.000 1.107 1302 L HN 0.246 nan 8.230 nan 0.000 0.487 1303 L N 2.180 123.513 121.223 0.184 0.000 2.464 1303 L HA 0.116 4.456 4.340 0.000 0.000 0.264 1303 L C 0.558 177.562 176.870 0.224 0.000 1.199 1303 L CA -0.126 54.849 54.840 0.225 0.000 0.818 1303 L CB 0.327 42.497 42.059 0.186 0.000 1.102 1303 L HN 0.630 nan 8.230 nan 0.000 0.473 1304 Q N 2.812 122.422 119.800 -0.316 0.000 2.286 1304 Q HA 0.184 4.524 4.340 0.000 0.000 0.267 1304 Q C -2.226 173.654 176.000 -0.199 0.000 1.028 1304 Q CA -1.489 53.914 55.803 -0.665 0.000 0.901 1304 Q CB 0.918 28.967 28.738 -1.148 0.000 1.183 1304 Q HN 0.258 nan 8.270 nan 0.000 0.392 1305 P HA -0.088 nan 4.420 nan 0.000 0.270 1305 P C -0.018 177.179 177.300 -0.171 0.000 1.223 1305 P CA 0.091 63.103 63.100 -0.148 0.000 0.785 1305 P CB 0.627 32.161 31.700 -0.276 0.000 0.923 1306 E N 0.858 120.936 120.200 -0.203 0.000 2.118 1306 E HA -0.233 4.117 4.350 0.000 0.000 0.195 1306 E C 0.305 176.573 176.600 -0.553 0.000 0.992 1306 E CA 1.443 57.602 56.400 -0.402 0.000 0.804 1306 E CB -0.199 29.182 29.700 -0.531 0.000 0.741 1306 E HN 0.499 nan 8.360 nan 0.000 0.458 1307 Y N -0.494 119.748 120.300 -0.097 0.000 2.493 1307 Y HA 0.179 4.729 4.550 0.000 0.000 0.275 1307 Y C 0.475 176.303 175.900 -0.119 0.000 1.183 1307 Y CA -0.566 57.469 58.100 -0.107 0.000 1.258 1307 Y CB 0.126 38.518 38.460 -0.114 0.000 1.108 1307 Y HN 0.066 nan 8.280 nan 0.000 0.521 1308 C N 3.984 123.261 119.300 -0.039 0.000 2.394 1308 C HA 0.425 4.885 4.460 0.000 0.000 0.362 1308 C C -2.146 172.845 174.990 0.002 0.000 1.268 1308 C CA -2.453 56.550 59.018 -0.024 0.000 1.828 1308 C CB -0.298 27.429 27.740 -0.020 0.000 2.442 1308 C HN 0.175 nan 8.230 nan 0.000 0.549 1309 P HA 0.149 nan 4.420 nan 0.000 0.269 1309 P C 0.377 177.747 177.300 0.117 0.000 1.209 1309 P CA 0.258 63.429 63.100 0.119 0.000 0.776 1309 P CB 0.615 32.465 31.700 0.251 0.000 0.876 1310 D N 3.466 123.928 120.400 0.104 0.000 2.116 1310 D HA -0.159 4.481 4.640 0.000 0.000 0.193 1310 D C -0.587 175.795 176.300 0.136 0.000 0.998 1310 D CA 2.011 56.085 54.000 0.123 0.000 0.836 1310 D CB -1.846 39.007 40.800 0.087 0.000 0.951 1310 D HN 0.441 nan 8.370 nan 0.000 0.449 1311 P HA -0.097 nan 4.420 nan 0.000 0.220 1311 P C 1.785 179.135 177.300 0.084 0.000 1.148 1311 P CA 0.712 63.865 63.100 0.088 0.000 0.803 1311 P CB 0.099 31.852 31.700 0.088 0.000 0.782 1312 L N -1.685 119.604 121.223 0.111 0.000 2.131 1312 L HA -0.061 4.279 4.340 0.000 0.000 0.206 1312 L C 2.625 179.539 176.870 0.073 0.000 1.087 1312 L CA 1.403 56.293 54.840 0.083 0.000 0.767 1312 L CB -1.361 40.748 42.059 0.083 0.000 0.917 1312 L HN -0.192 nan 8.230 nan 0.000 0.441 1313 Y N 0.757 121.046 120.300 -0.018 0.000 2.181 1313 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 1313 Y C 2.385 178.241 175.900 -0.074 0.000 1.146 1313 Y CA 1.975 60.056 58.100 -0.031 0.000 1.164 1313 Y CB -0.201 38.272 38.460 0.021 0.000 0.982 1313 Y HN 0.341 nan 8.280 nan 0.000 0.515 1314 E N -1.022 119.141 120.200 -0.062 0.000 2.160 1314 E HA -0.191 4.159 4.350 0.000 0.000 0.195 1314 E C 2.244 178.723 176.600 -0.202 0.000 0.991 1314 E CA 1.466 57.779 56.400 -0.146 0.000 0.810 1314 E CB -0.197 29.481 29.700 -0.037 0.000 0.742 1314 E HN 0.310 nan 8.360 nan 0.000 0.466 1315 V N 0.805 120.622 119.914 -0.162 0.000 2.379 1315 V HA -0.257 3.863 4.120 0.000 0.000 0.245 1315 V C 2.173 178.052 176.094 -0.357 0.000 1.044 1315 V CA 1.526 63.722 62.300 -0.173 0.000 1.036 1315 V CB -0.296 31.488 31.823 -0.065 0.000 0.664 1315 V HN 0.321 nan 8.190 nan 0.000 0.453 1316 M N -0.652 118.649 119.600 -0.499 0.000 2.082 1316 M HA -0.226 4.254 4.480 0.000 0.000 0.258 1316 M C 2.166 177.663 176.300 -1.339 0.000 1.069 1316 M CA 2.028 56.716 55.300 -1.019 0.000 1.102 1316 M CB -0.582 31.436 32.600 -0.971 0.000 1.336 1316 M HN 0.257 nan 8.290 nan 0.000 0.404 1317 L N -0.291 120.417 121.223 -0.857 0.000 2.127 1317 L HA -0.230 4.110 4.340 0.000 0.000 0.211 1317 L C 2.432 179.097 176.870 -0.341 0.000 1.089 1317 L CA 1.315 55.858 54.840 -0.495 0.000 0.757 1317 L CB -0.697 41.118 42.059 -0.406 0.000 0.899 1317 L HN 0.326 nan 8.230 nan 0.000 0.434 1318 K N -0.591 119.619 120.400 -0.317 0.000 2.057 1318 K HA -0.132 4.188 4.320 0.000 0.000 0.206 1318 K C 2.165 178.665 176.600 -0.166 0.000 1.050 1318 K CA 1.471 57.665 56.287 -0.154 0.000 0.935 1318 K CB -0.235 32.189 32.500 -0.125 0.000 0.715 1318 K HN 0.355 nan 8.250 nan 0.000 0.439 1319 C N -0.134 118.948 119.300 -0.362 0.000 2.419 1319 C HA -0.084 4.376 4.460 0.000 0.000 0.281 1319 C C 1.381 176.190 174.990 -0.301 0.000 1.336 1319 C CA 0.105 58.917 59.018 -0.343 0.000 1.770 1319 C CB -0.780 26.658 27.740 -0.504 0.000 1.929 1319 C HN 0.570 nan 8.230 nan 0.000 0.509 1320 W N 0.119 121.154 121.300 -0.442 0.000 3.194 1320 W HA 0.284 4.944 4.660 -0.000 0.000 0.408 1320 W C 0.948 177.283 176.519 -0.305 0.000 1.072 1320 W CA -0.782 56.031 57.345 -0.886 0.000 1.953 1320 W CB -1.570 27.171 29.460 -1.198 0.000 1.091 1320 W HN 0.426 nan 8.180 nan 0.000 0.699 1321 H N 2.505 121.592 119.070 0.029 0.000 3.001 1321 H HA -0.017 4.540 4.556 0.000 0.000 0.334 1321 H C -1.378 174.083 175.328 0.222 0.000 1.034 1321 H CA -0.330 55.770 56.048 0.088 0.000 1.420 1321 H CB 1.348 31.134 29.762 0.040 0.000 1.405 1321 H HN -0.158 nan 8.280 nan 0.000 0.593 1322 P HA -0.067 nan 4.420 nan 0.000 0.218 1322 P C -0.270 177.224 177.300 0.322 0.000 1.149 1322 P CA 1.556 64.840 63.100 0.306 0.000 0.817 1322 P CB 0.309 32.094 31.700 0.143 0.000 0.785 1323 K N -0.265 120.422 120.400 0.478 0.000 2.264 1323 K HA 0.412 4.732 4.320 0.000 0.000 0.277 1323 K C 1.106 177.749 176.600 0.071 0.000 1.067 1323 K CA -0.307 56.088 56.287 0.181 0.000 0.900 1323 K CB 0.949 33.490 32.500 0.068 0.000 1.124 1323 K HN -0.130 nan 8.250 nan 0.000 0.469 1324 A N 3.481 126.346 122.820 0.076 0.000 1.986 1324 A HA -0.226 4.094 4.320 0.000 0.000 0.220 1324 A C 1.869 179.446 177.584 -0.013 0.000 1.171 1324 A CA 1.804 53.877 52.037 0.060 0.000 0.640 1324 A CB -0.294 18.735 19.000 0.049 0.000 0.811 1324 A HN 0.864 nan 8.150 nan 0.000 0.451 1325 E N -1.065 119.103 120.200 -0.053 0.000 2.358 1325 E HA -0.095 4.255 4.350 0.000 0.000 0.195 1325 E C 1.271 177.785 176.600 -0.143 0.000 1.010 1325 E CA 0.718 57.071 56.400 -0.077 0.000 0.856 1325 E CB -0.337 29.327 29.700 -0.059 0.000 0.795 1325 E HN 0.472 nan 8.360 nan 0.000 0.504 1326 M N 1.112 120.550 119.600 -0.270 0.000 2.541 1326 M HA 0.155 4.635 4.480 0.000 0.000 0.252 1326 M C 0.659 176.777 176.300 -0.305 0.000 1.125 1326 M CA 0.285 55.309 55.300 -0.460 0.000 1.091 1326 M CB -0.430 31.417 32.600 -1.255 0.000 1.420 1326 M HN -0.043 nan 8.290 nan 0.000 0.486 1327 R N 1.717 122.122 120.500 -0.159 0.000 2.594 1327 R HA 0.214 4.554 4.340 0.000 0.000 0.272 1327 R C -2.127 174.108 176.300 -0.108 0.000 1.074 1327 R CA -1.410 54.645 56.100 -0.075 0.000 1.105 1327 R CB -0.417 29.874 30.300 -0.014 0.000 1.008 1327 R HN 0.067 nan 8.270 nan 0.000 0.472 1328 P HA -0.017 nan 4.420 nan 0.000 0.272 1328 P C -0.467 176.718 177.300 -0.193 0.000 1.223 1328 P CA -0.259 62.765 63.100 -0.127 0.000 0.784 1328 P CB 0.890 32.523 31.700 -0.113 0.000 0.923 1329 S N 0.722 116.330 115.700 -0.152 0.000 2.624 1329 S HA 0.215 4.685 4.470 0.000 0.000 0.263 1329 S C 1.030 175.499 174.600 -0.219 0.000 1.287 1329 S CA -0.346 57.752 58.200 -0.170 0.000 0.990 1329 S CB -0.143 63.023 63.200 -0.057 0.000 0.950 1329 S HN 0.237 nan 8.310 nan 0.000 0.561 1330 F N 0.790 120.681 119.950 -0.099 0.000 2.293 1330 F HA -0.001 4.526 4.527 0.000 0.000 0.300 1330 F C 2.758 178.483 175.800 -0.124 0.000 1.086 1330 F CA 1.067 58.967 58.000 -0.168 0.000 1.375 1330 F CB -0.815 38.071 39.000 -0.191 0.000 1.045 1330 F HN 0.539 nan 8.300 nan 0.000 0.516 1331 S N -0.587 115.162 115.700 0.082 0.000 2.383 1331 S HA -0.210 4.260 4.470 0.000 0.000 0.227 1331 S C 1.961 176.572 174.600 0.019 0.000 1.026 1331 S CA 1.236 59.462 58.200 0.043 0.000 0.981 1331 S CB -0.356 62.863 63.200 0.032 0.000 0.818 1331 S HN 0.496 nan 8.310 nan 0.000 0.472 1332 E N 1.399 121.596 120.200 -0.006 0.000 2.047 1332 E HA -0.101 4.249 4.350 0.000 0.000 0.191 1332 E C 1.972 178.567 176.600 -0.007 0.000 0.987 1332 E CA 0.805 57.197 56.400 -0.014 0.000 0.799 1332 E CB -0.217 29.460 29.700 -0.037 0.000 0.752 1332 E HN 0.402 nan 8.360 nan 0.000 0.449 1333 L N 0.351 121.557 121.223 -0.028 0.000 2.012 1333 L HA -0.227 4.113 4.340 0.000 0.000 0.210 1333 L C 2.587 179.483 176.870 0.043 0.000 1.073 1333 L CA 1.081 55.922 54.840 0.002 0.000 0.748 1333 L CB -0.501 41.514 42.059 -0.074 0.000 0.891 1333 L HN 0.134 nan 8.230 nan 0.000 0.431 1334 V N -0.998 118.933 119.914 0.029 0.000 2.324 1334 V HA -0.350 3.770 4.120 0.000 0.000 0.250 1334 V C 2.697 178.815 176.094 0.041 0.000 1.060 1334 V CA 2.114 64.434 62.300 0.033 0.000 1.042 1334 V CB -0.493 31.345 31.823 0.025 0.000 0.650 1334 V HN 0.476 nan 8.190 nan 0.000 0.450 1335 S N -0.627 115.095 115.700 0.036 0.000 2.348 1335 S HA -0.210 4.260 4.470 0.000 0.000 0.221 1335 S C 2.187 176.818 174.600 0.052 0.000 1.033 1335 S CA 1.769 59.992 58.200 0.039 0.000 1.010 1335 S CB -0.188 63.028 63.200 0.027 0.000 0.891 1335 S HN 0.562 nan 8.310 nan 0.000 0.442 1336 R N 0.325 120.855 120.500 0.050 0.000 2.073 1336 R HA 0.064 4.404 4.340 0.000 0.000 0.234 1336 R C 2.364 178.719 176.300 0.092 0.000 1.134 1336 R CA 1.773 57.908 56.100 0.059 0.000 0.952 1336 R CB -0.484 29.842 30.300 0.043 0.000 0.850 1336 R HN 0.467 nan 8.270 nan 0.000 0.433 1337 I N 0.825 121.459 120.570 0.107 0.000 2.286 1337 I HA -0.262 3.908 4.170 0.000 0.000 0.248 1337 I C 2.518 178.730 176.117 0.158 0.000 1.115 1337 I CA 1.455 62.840 61.300 0.141 0.000 1.392 1337 I CB -0.482 37.616 38.000 0.163 0.000 1.065 1337 I HN 0.257 nan 8.210 nan 0.000 0.418 1338 S N 1.278 117.047 115.700 0.116 0.000 2.423 1338 S HA -0.076 4.394 4.470 0.000 0.000 0.231 1338 S C 2.145 176.869 174.600 0.206 0.000 1.014 1338 S CA 0.799 59.081 58.200 0.137 0.000 0.965 1338 S CB -0.260 62.983 63.200 0.072 0.000 0.785 1338 S HN 0.397 nan 8.310 nan 0.000 0.495 1339 A N 2.038 124.948 122.820 0.150 0.000 1.872 1339 A HA 0.215 4.535 4.320 0.000 0.000 0.214 1339 A C 2.189 179.861 177.584 0.147 0.000 1.187 1339 A CA 1.160 53.270 52.037 0.122 0.000 0.614 1339 A CB -0.782 18.265 19.000 0.079 0.000 0.826 1339 A HN 0.551 nan 8.150 nan 0.000 0.442 1340 I N -1.441 119.239 120.570 0.183 0.000 2.163 1340 I HA -0.267 3.903 4.170 0.000 0.000 0.243 1340 I C 2.383 178.725 176.117 0.374 0.000 1.085 1340 I CA 1.854 63.299 61.300 0.241 0.000 1.347 1340 I CB -0.413 37.737 38.000 0.252 0.000 1.044 1340 I HN 0.475 nan 8.210 nan 0.000 0.408 1341 F N 2.117 122.189 119.950 0.204 0.000 2.126 1341 F HA -0.310 4.217 4.527 0.000 0.000 0.299 1341 F C 2.818 178.731 175.800 0.189 0.000 1.096 1341 F CA 1.860 59.986 58.000 0.211 0.000 1.255 1341 F CB -0.452 38.607 39.000 0.099 0.000 0.997 1341 F HN 0.139 nan 8.300 nan 0.000 0.479 1342 S N -0.829 114.954 115.700 0.139 0.000 2.442 1342 S HA -0.216 4.254 4.470 0.000 0.000 0.236 1342 S C 1.934 176.454 174.600 -0.133 0.000 1.007 1342 S CA 1.380 59.555 58.200 -0.041 0.000 0.965 1342 S CB -1.620 61.621 63.200 0.069 0.000 0.773 1342 S HN 0.652 nan 8.310 nan 0.000 0.504 1343 T N -1.692 112.773 114.554 -0.147 0.000 3.023 1343 T HA 0.230 4.580 4.350 0.000 0.000 0.266 1343 T C 0.334 174.727 174.700 -0.512 0.000 1.093 1343 T CA -0.115 61.785 62.100 -0.334 0.000 1.129 1343 T CB -0.656 67.957 68.868 -0.424 0.000 0.899 1343 T HN 0.322 nan 8.240 nan 0.000 0.491 1344 F N 1.390 121.230 119.950 -0.185 0.000 2.377 1344 F HA 0.518 5.045 4.527 0.000 0.000 0.328 1344 F C 1.382 177.019 175.800 -0.271 0.000 1.094 1344 F CA -1.577 56.302 58.000 -0.202 0.000 1.093 1344 F CB 1.159 40.043 39.000 -0.193 0.000 1.214 1344 F HN 0.001 nan 8.300 nan 0.000 0.518 1345 I N -1.110 119.416 120.570 -0.072 0.000 4.154 1345 I HA 0.500 4.670 4.170 0.000 0.000 0.334 1345 I C 0.835 176.855 176.117 -0.162 0.000 1.371 1345 I CA 0.094 61.311 61.300 -0.139 0.000 1.110 1345 I CB 0.591 38.512 38.000 -0.133 0.000 1.085 1345 I HN 0.759 nan 8.210 nan 0.000 0.398 1346 G N 1.986 110.673 108.800 -0.188 0.000 2.164 1346 G HA2 -0.215 3.745 3.960 0.000 0.000 0.212 1346 G HA3 -0.215 3.745 3.960 0.000 0.000 0.212 1346 G C 0.336 175.033 174.900 -0.338 0.000 1.031 1346 G CA 0.370 45.312 45.100 -0.264 0.000 0.730 1346 G HN 0.570 nan 8.290 nan 0.000 0.501 1347 E N -0.802 119.177 120.200 -0.369 0.000 2.307 1347 E HA 0.039 4.390 4.350 0.000 0.000 0.195 1347 E C 0.105 176.501 176.600 -0.341 0.000 0.975 1347 E CA -0.148 56.035 56.400 -0.362 0.000 0.878 1347 E CB 0.206 29.650 29.700 -0.426 0.000 0.845 1347 E HN 0.623 nan 8.360 nan 0.000 0.488 1348 H N 0.176 119.145 119.070 -0.169 0.000 2.690 1348 H HA 0.154 4.710 4.556 0.000 0.000 0.289 1348 H C -0.792 174.331 175.328 -0.341 0.000 1.089 1348 H CA -0.280 55.696 56.048 -0.120 0.000 1.299 1348 H CB -0.434 29.317 29.762 -0.019 0.000 1.405 1348 H HN 0.029 nan 8.280 nan 0.000 0.463 1349 Y N 1.190 121.426 120.300 -0.107 0.000 2.304 1349 Y HA 0.205 4.755 4.550 0.000 0.000 0.327 1349 Y C 0.687 176.127 175.900 -0.766 0.000 1.209 1349 Y CA -0.427 57.457 58.100 -0.360 0.000 1.299 1349 Y CB 1.076 39.355 38.460 -0.301 0.000 1.249 1349 Y HN 0.241 nan 8.280 nan 0.000 0.519 1350 V N 3.358 122.836 119.914 -0.726 0.000 2.384 1350 V HA 0.311 4.431 4.120 0.000 0.000 0.287 1350 V C -0.766 174.769 176.094 -0.932 0.000 1.020 1350 V CA -0.935 60.747 62.300 -1.030 0.000 0.850 1350 V CB 0.662 32.168 31.823 -0.528 0.000 0.987 1350 V HN 0.746 nan 8.190 nan 0.000 0.436 1351 H N 1.865 120.574 119.070 -0.602 0.000 2.529 1351 H HA 0.606 5.162 4.556 0.000 0.000 0.348 1351 H C 0.030 175.362 175.328 0.007 0.000 1.152 1351 H CA -0.813 55.132 56.048 -0.172 0.000 1.202 1351 H CB 1.896 31.610 29.762 -0.079 0.000 1.562 1351 H HN 0.655 nan 8.280 nan 0.000 0.515 1352 V N 0.994 120.991 119.914 0.138 0.000 2.843 1352 V HA 0.073 4.193 4.120 0.000 0.000 0.305 1352 V C 0.557 176.723 176.094 0.119 0.000 1.065 1352 V CA -0.695 61.681 62.300 0.127 0.000 1.116 1352 V CB 1.006 32.887 31.823 0.096 0.000 0.968 1352 V HN 0.795 nan 8.190 nan 0.000 0.487 1353 N N 3.312 122.057 118.700 0.075 0.000 2.497 1353 N HA 0.307 5.047 4.740 0.000 0.000 0.271 1353 N C 0.964 176.405 175.510 -0.115 0.000 1.142 1353 N CA 0.470 53.435 53.050 -0.141 0.000 0.965 1353 N CB 1.727 39.817 38.487 -0.663 0.000 1.077 1353 N HN 0.996 nan 8.380 nan 0.000 0.462 1354 A N 2.784 125.539 122.820 -0.109 0.000 1.933 1354 A HA -0.171 4.149 4.320 0.000 0.000 0.218 1354 A C 1.972 179.521 177.584 -0.059 0.000 1.175 1354 A CA 2.309 54.311 52.037 -0.059 0.000 0.628 1354 A CB -0.980 17.988 19.000 -0.052 0.000 0.814 1354 A HN 0.835 nan 8.150 nan 0.000 0.444 1355 T N -4.288 110.178 114.554 -0.146 0.000 3.055 1355 T HA -0.046 4.304 4.350 0.000 0.000 0.265 1355 T C 1.419 176.167 174.700 0.080 0.000 1.111 1355 T CA 1.152 63.207 62.100 -0.075 0.000 1.118 1355 T CB -0.433 68.373 68.868 -0.104 0.000 0.909 1355 T HN 0.433 nan 8.240 nan 0.000 0.501 1356 Y N 1.075 121.398 120.300 0.039 0.000 2.497 1356 Y HA 0.464 5.014 4.550 0.000 0.000 0.265 1356 Y C 1.297 177.224 175.900 0.044 0.000 1.111 1356 Y CA -1.818 56.311 58.100 0.048 0.000 1.288 1356 Y CB -0.587 37.893 38.460 0.033 0.000 1.082 1356 Y HN 0.047 nan 8.280 nan 0.000 0.536 1357 V N 3.027 123.043 119.914 0.170 0.000 2.599 1357 V HA -0.075 4.045 4.120 0.000 0.000 0.300 1357 V C 0.771 176.920 176.094 0.091 0.000 1.034 1357 V CA 0.407 62.772 62.300 0.109 0.000 1.115 1357 V CB 0.020 31.882 31.823 0.065 0.000 0.934 1357 V HN 0.592 nan 8.190 nan 0.000 0.485 1358 N N 1.236 119.983 118.700 0.079 0.000 2.900 1358 N HA -0.164 4.576 4.740 0.000 0.000 0.240 1358 N C -0.018 175.536 175.510 0.074 0.000 0.953 1358 N CA 0.992 54.081 53.050 0.065 0.000 0.950 1358 N CB -1.109 37.409 38.487 0.050 0.000 1.102 1358 N HN 0.481 nan 8.380 nan 0.000 0.593 1359 V N 2.137 122.109 119.914 0.097 0.000 2.572 1359 V HA 0.076 4.196 4.120 0.000 0.000 0.291 1359 V C 1.119 177.266 176.094 0.089 0.000 1.039 1359 V CA 0.205 62.565 62.300 0.099 0.000 1.055 1359 V CB 1.278 33.181 31.823 0.133 0.000 0.969 1359 V HN 0.028 nan 8.190 nan 0.000 0.482 1360 K N 0.000 120.447 120.400 0.078 0.000 2.780 1360 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1360 K CA 0.000 56.334 56.287 0.078 0.000 0.838 1360 K CB 0.000 32.538 32.500 0.063 0.000 1.064 1360 K HN 0.000 nan 8.250 nan 0.000 0.543