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 3kuq_1_A DATA FIRST_RESID 1069 DATA SEQUENCE LYFQGSVFGV PLTVNVQRTG QPLPQSIQQA MRYLRNHCLD QVGLFRKSGV DATA SEQUENCE KSRIQALRQM NEGAIDCVNY EGQSAYDVAD MLKQYFRDLP EPLMTNKLSE DATA SEQUENCE TFLQIYQYVP KDQRLQAIKA AIMLLPDENR EVLQTLLYFL SDVTAAVKEN DATA SEQUENCE QMTPTNLAVC LAPSLFHLNT LXXXXXXXXX XXXXXXXXXX DQKDLNENLA DATA SEQUENCE ATQGLAHMIA E 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 1069 L HA 0.000 nan 4.340 nan 0.000 0.249 1069 L C 0.000 176.841 176.870 -0.049 0.000 1.165 1069 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 1069 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 1070 Y N 4.082 124.190 120.300 -0.320 0.000 2.353 1070 Y HA 0.685 5.234 4.550 -0.003 0.000 0.340 1070 Y C -1.425 174.228 175.900 -0.413 0.000 0.972 1070 Y CA -0.777 57.184 58.100 -0.233 0.000 1.157 1070 Y CB 0.869 39.240 38.460 -0.148 0.000 1.157 1070 Y HN 0.402 nan 8.280 nan 0.000 0.495 1071 F N 5.699 125.371 119.950 -0.464 0.000 2.434 1071 F HA 0.282 4.808 4.527 -0.003 0.000 0.367 1071 F C 0.105 175.543 175.800 -0.603 0.000 1.093 1071 F CA -0.781 56.953 58.000 -0.444 0.000 1.085 1071 F CB 1.149 40.037 39.000 -0.187 0.000 1.322 1071 F HN 0.471 nan 8.300 nan 0.000 0.452 1072 Q N 2.028 121.424 119.800 -0.673 0.000 2.330 1072 Q HA 0.356 4.694 4.340 -0.003 0.000 0.279 1072 Q C 1.166 177.112 176.000 -0.091 0.000 1.024 1072 Q CA 1.166 56.712 55.803 -0.428 0.000 0.900 1072 Q CB 0.838 29.435 28.738 -0.235 0.000 1.221 1072 Q HN 1.011 nan 8.270 nan 0.000 0.396 1073 G N 2.291 111.101 108.800 0.017 0.000 2.143 1073 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.248 1073 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.248 1073 G C 0.526 175.464 174.900 0.063 0.000 0.991 1073 G CA 0.632 45.775 45.100 0.071 0.000 0.689 1073 G HN 0.856 nan 8.290 nan 0.000 0.522 1074 S N -1.854 113.883 115.700 0.063 0.000 2.558 1074 S HA 0.432 4.901 4.470 -0.003 0.000 0.217 1074 S C 1.695 176.322 174.600 0.044 0.000 0.975 1074 S CA 1.343 59.565 58.200 0.036 0.000 0.912 1074 S CB 0.661 63.885 63.200 0.041 0.000 0.776 1074 S HN 0.754 nan 8.310 nan 0.000 0.526 1075 V N -0.924 119.047 119.914 0.094 0.000 3.177 1075 V HA 0.398 4.517 4.120 -0.003 0.000 0.219 1075 V C -0.325 175.757 176.094 -0.020 0.000 1.344 1075 V CA -0.172 62.144 62.300 0.027 0.000 1.324 1075 V CB -0.226 31.587 31.823 -0.017 0.000 1.165 1075 V HN 0.420 nan 8.190 nan 0.000 0.510 1076 F N 2.046 122.061 119.950 0.108 0.000 2.471 1076 F HA 0.564 5.089 4.527 -0.003 0.000 0.365 1076 F C 1.358 177.149 175.800 -0.016 0.000 1.095 1076 F CA 1.043 59.070 58.000 0.046 0.000 1.174 1076 F CB 0.493 39.533 39.000 0.067 0.000 1.105 1076 F HN 0.295 nan 8.300 nan 0.000 0.535 1077 G N 1.730 110.539 108.800 0.016 0.000 2.195 1077 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.224 1077 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.224 1077 G C -0.247 174.637 174.900 -0.027 0.000 0.990 1077 G CA -0.257 44.845 45.100 0.003 0.000 0.639 1077 G HN 0.535 nan 8.290 nan 0.000 0.514 1078 V N 3.119 123.008 119.914 -0.042 0.000 2.583 1078 V HA 0.478 4.597 4.120 -0.003 0.000 0.287 1078 V C -1.368 174.694 176.094 -0.053 0.000 1.051 1078 V CA -1.217 61.062 62.300 -0.034 0.000 1.010 1078 V CB 1.358 33.170 31.823 -0.017 0.000 0.988 1078 V HN 0.192 nan 8.190 nan 0.000 0.478 1079 P HA 0.223 nan 4.420 nan 0.000 0.274 1079 P C 1.088 178.374 177.300 -0.023 0.000 1.231 1079 P CA -0.317 62.761 63.100 -0.037 0.000 0.790 1079 P CB 0.698 32.381 31.700 -0.028 0.000 0.951 1080 L N 0.953 122.166 121.223 -0.017 0.000 2.051 1080 L HA -0.243 4.095 4.340 -0.003 0.000 0.214 1080 L C 2.336 179.204 176.870 -0.004 0.000 1.076 1080 L CA 2.635 57.477 54.840 0.003 0.000 0.758 1080 L CB -1.570 40.494 42.059 0.008 0.000 0.890 1080 L HN 0.515 nan 8.230 nan 0.000 0.433 1081 T N -3.125 111.422 114.554 -0.012 0.000 2.788 1081 T HA -0.120 4.228 4.350 -0.003 0.000 0.268 1081 T C 1.785 176.476 174.700 -0.015 0.000 1.044 1081 T CA 1.240 63.332 62.100 -0.013 0.000 1.139 1081 T CB -0.749 68.110 68.868 -0.016 0.000 0.867 1081 T HN 0.130 nan 8.240 nan 0.000 0.454 1082 V N 2.710 122.613 119.914 -0.018 0.000 2.427 1082 V HA -0.138 3.981 4.120 -0.003 0.000 0.248 1082 V C 2.680 178.761 176.094 -0.021 0.000 1.051 1082 V CA 1.598 63.885 62.300 -0.022 0.000 1.048 1082 V CB -0.861 30.946 31.823 -0.026 0.000 0.666 1082 V HN 0.462 nan 8.190 nan 0.000 0.456 1083 N N 0.500 119.191 118.700 -0.014 0.000 2.104 1083 N HA -0.136 4.603 4.740 -0.003 0.000 0.190 1083 N C 1.808 177.309 175.510 -0.015 0.000 1.024 1083 N CA 1.410 54.452 53.050 -0.013 0.000 0.853 1083 N CB -0.546 37.940 38.487 -0.002 0.000 1.008 1083 N HN 0.371 nan 8.380 nan 0.000 0.424 1084 V N 1.720 121.628 119.914 -0.011 0.000 2.295 1084 V HA -0.236 3.883 4.120 -0.003 0.000 0.246 1084 V C 2.354 178.440 176.094 -0.014 0.000 1.049 1084 V CA 1.517 63.811 62.300 -0.011 0.000 1.024 1084 V CB -0.617 31.201 31.823 -0.008 0.000 0.648 1084 V HN 0.335 nan 8.190 nan 0.000 0.447 1085 Q N -0.304 119.485 119.800 -0.017 0.000 2.112 1085 Q HA -0.260 4.078 4.340 -0.003 0.000 0.206 1085 Q C 2.491 178.477 176.000 -0.023 0.000 0.987 1085 Q CA 1.986 57.777 55.803 -0.020 0.000 0.858 1085 Q CB -0.227 28.496 28.738 -0.024 0.000 0.905 1085 Q HN 0.605 nan 8.270 nan 0.000 0.420 1086 R N -0.609 119.876 120.500 -0.026 0.000 2.080 1086 R HA -0.034 4.304 4.340 -0.003 0.000 0.222 1086 R C 2.078 178.364 176.300 -0.023 0.000 1.107 1086 R CA 1.708 57.789 56.100 -0.030 0.000 0.980 1086 R CB 0.108 30.386 30.300 -0.037 0.000 0.879 1086 R HN 0.339 nan 8.270 nan 0.000 0.439 1087 T N -5.004 109.538 114.554 -0.019 0.000 3.004 1087 T HA 0.303 4.652 4.350 -0.003 0.000 0.266 1087 T C 1.260 175.953 174.700 -0.011 0.000 0.986 1087 T CA 0.355 62.446 62.100 -0.015 0.000 0.902 1087 T CB 1.424 70.281 68.868 -0.018 0.000 1.118 1087 T HN 0.338 nan 8.240 nan 0.000 0.522 1088 G N 1.042 109.835 108.800 -0.011 0.000 2.213 1088 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.236 1088 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.236 1088 G C -0.212 174.685 174.900 -0.006 0.000 0.991 1088 G CA 0.089 45.184 45.100 -0.007 0.000 0.629 1088 G HN 0.739 nan 8.290 nan 0.000 0.517 1089 Q N -0.441 119.354 119.800 -0.008 0.000 2.416 1089 Q HA 0.448 4.786 4.340 -0.003 0.000 0.281 1089 Q C -2.116 173.880 176.000 -0.006 0.000 1.067 1089 Q CA -1.663 54.136 55.803 -0.006 0.000 0.809 1089 Q CB 3.054 31.788 28.738 -0.006 0.000 1.418 1089 Q HN 0.077 nan 8.270 nan 0.000 0.411 1090 P HA -0.108 nan 4.420 nan 0.000 0.220 1090 P C -0.103 177.209 177.300 0.019 0.000 1.148 1090 P CA 1.123 64.230 63.100 0.012 0.000 0.803 1090 P CB 0.554 32.266 31.700 0.020 0.000 0.782 1091 L N 0.568 121.786 121.223 -0.008 0.000 2.307 1091 L HA 0.440 4.779 4.340 -0.003 0.000 0.284 1091 L C -2.381 174.434 176.870 -0.092 0.000 1.023 1091 L CA -2.827 51.971 54.840 -0.069 0.000 0.810 1091 L CB 1.488 43.486 42.059 -0.102 0.000 1.231 1091 L HN -0.288 nan 8.230 nan 0.000 0.423 1092 P HA -0.002 nan 4.420 nan 0.000 0.267 1092 P C 0.131 177.369 177.300 -0.104 0.000 1.200 1092 P CA -0.280 62.755 63.100 -0.108 0.000 0.772 1092 P CB 0.539 32.158 31.700 -0.135 0.000 0.855 1093 Q N 1.411 121.179 119.800 -0.054 0.000 2.135 1093 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 1093 Q C 1.983 177.973 176.000 -0.015 0.000 0.981 1093 Q CA 2.302 58.088 55.803 -0.029 0.000 0.856 1093 Q CB -0.880 27.856 28.738 -0.004 0.000 0.902 1093 Q HN 0.652 nan 8.270 nan 0.000 0.425 1094 S N 0.112 115.803 115.700 -0.016 0.000 2.419 1094 S HA -0.099 4.370 4.470 -0.003 0.000 0.233 1094 S C 1.881 176.509 174.600 0.046 0.000 1.016 1094 S CA 0.784 59.010 58.200 0.044 0.000 0.974 1094 S CB -0.137 63.078 63.200 0.024 0.000 0.786 1094 S HN 0.191 nan 8.310 nan 0.000 0.492 1095 I N 1.852 122.338 120.570 -0.141 0.000 2.480 1095 I HA -0.014 4.154 4.170 -0.003 0.000 0.251 1095 I C 2.752 178.731 176.117 -0.230 0.000 1.124 1095 I CA 0.945 62.066 61.300 -0.299 0.000 1.444 1095 I CB -1.482 36.110 38.000 -0.679 0.000 1.098 1095 I HN 0.425 nan 8.210 nan 0.000 0.428 1096 Q N 0.411 120.116 119.800 -0.157 0.000 2.124 1096 Q HA -0.215 4.123 4.340 -0.003 0.000 0.202 1096 Q C 2.121 178.076 176.000 -0.075 0.000 0.977 1096 Q CA 1.279 57.016 55.803 -0.111 0.000 0.850 1096 Q CB -0.119 28.584 28.738 -0.060 0.000 0.901 1096 Q HN 0.565 nan 8.270 nan 0.000 0.429 1097 Q N -0.164 119.633 119.800 -0.006 0.000 2.224 1097 Q HA -0.110 4.229 4.340 -0.003 0.000 0.203 1097 Q C 1.989 177.913 176.000 -0.126 0.000 0.970 1097 Q CA 1.051 56.894 55.803 0.066 0.000 0.865 1097 Q CB -0.067 28.822 28.738 0.252 0.000 0.922 1097 Q HN 0.367 nan 8.270 nan 0.000 0.445 1098 A N 0.618 123.216 122.820 -0.370 0.000 1.898 1098 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 1098 A C 2.011 179.397 177.584 -0.330 0.000 1.181 1098 A CA 1.167 52.748 52.037 -0.759 0.000 0.620 1098 A CB -0.370 18.307 19.000 -0.538 0.000 0.819 1098 A HN 0.270 nan 8.150 nan 0.000 0.442 1099 M N -0.973 118.450 119.600 -0.295 0.000 2.117 1099 M HA -0.132 4.346 4.480 -0.003 0.000 0.262 1099 M C 2.353 178.609 176.300 -0.074 0.000 1.065 1099 M CA 1.416 56.475 55.300 -0.401 0.000 1.114 1099 M CB -0.315 31.918 32.600 -0.613 0.000 1.361 1099 M HN 0.317 nan 8.290 nan 0.000 0.408 1100 R N -0.846 119.641 120.500 -0.021 0.000 2.081 1100 R HA -0.179 4.159 4.340 -0.003 0.000 0.235 1100 R C 2.221 178.582 176.300 0.102 0.000 1.131 1100 R CA 1.666 57.807 56.100 0.067 0.000 0.960 1100 R CB -0.621 29.720 30.300 0.069 0.000 0.856 1100 R HN 0.377 nan 8.270 nan 0.000 0.436 1101 Y N 1.740 122.029 120.300 -0.019 0.000 2.145 1101 Y HA -0.180 4.368 4.550 -0.003 0.000 0.286 1101 Y C 1.977 177.920 175.900 0.072 0.000 1.145 1101 Y CA 1.402 59.541 58.100 0.064 0.000 1.148 1101 Y CB -0.340 38.107 38.460 -0.023 0.000 0.981 1101 Y HN -0.067 nan 8.280 nan 0.000 0.507 1102 L N 0.009 121.243 121.223 0.018 0.000 2.042 1102 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 1102 L C 2.788 179.679 176.870 0.035 0.000 1.076 1102 L CA 1.976 56.822 54.840 0.011 0.000 0.749 1102 L CB -0.579 41.637 42.059 0.262 0.000 0.893 1102 L HN 0.169 nan 8.230 nan 0.000 0.432 1103 R N 0.037 120.641 120.500 0.172 0.000 2.090 1103 R HA -0.113 4.225 4.340 -0.003 0.000 0.228 1103 R C 1.976 178.230 176.300 -0.075 0.000 1.110 1103 R CA 1.332 57.497 56.100 0.109 0.000 0.973 1103 R CB -0.006 30.443 30.300 0.247 0.000 0.869 1103 R HN 0.375 nan 8.270 nan 0.000 0.440 1104 N N -0.357 118.231 118.700 -0.187 0.000 2.300 1104 N HA -0.086 4.653 4.740 -0.003 0.000 0.179 1104 N C 0.831 175.996 175.510 -0.577 0.000 1.016 1104 N CA 1.109 53.896 53.050 -0.438 0.000 0.876 1104 N CB 0.086 38.174 38.487 -0.666 0.000 0.979 1104 N HN 0.408 nan 8.380 nan 0.000 0.432 1105 H N -2.604 116.337 119.070 -0.215 0.000 3.622 1105 H HA 0.352 4.906 4.556 -0.003 0.000 0.259 1105 H C 0.544 175.699 175.328 -0.289 0.000 1.145 1105 H CA -0.119 55.767 56.048 -0.271 0.000 1.178 1105 H CB 0.471 29.975 29.762 -0.430 0.000 1.542 1105 H HN 0.125 nan 8.280 nan 0.000 0.586 1106 C N 1.156 120.333 119.300 -0.204 0.000 3.336 1106 C HA 0.273 4.731 4.460 -0.003 0.000 0.291 1106 C C 2.267 177.169 174.990 -0.147 0.000 1.363 1106 C CA -0.218 58.674 59.018 -0.209 0.000 1.737 1106 C CB -0.210 27.360 27.740 -0.282 0.000 2.274 1106 C HN 0.343 nan 8.230 nan 0.000 0.663 1107 L N 1.947 123.105 121.223 -0.108 0.000 2.549 1107 L HA -0.061 4.278 4.340 -0.003 0.000 0.229 1107 L C 1.696 178.532 176.870 -0.057 0.000 1.158 1107 L CA 1.370 56.162 54.840 -0.080 0.000 0.842 1107 L CB -0.477 41.535 42.059 -0.079 0.000 0.952 1107 L HN 0.513 nan 8.230 nan 0.000 0.452 1108 D N -1.987 118.380 120.400 -0.056 0.000 2.342 1108 D HA -0.047 4.591 4.640 -0.003 0.000 0.221 1108 D C 0.574 176.861 176.300 -0.021 0.000 1.101 1108 D CA -0.031 53.951 54.000 -0.029 0.000 0.837 1108 D CB 0.056 40.844 40.800 -0.020 0.000 0.938 1108 D HN 0.101 nan 8.370 nan 0.000 0.508 1109 Q N 1.038 120.805 119.800 -0.056 0.000 2.349 1109 Q HA 0.250 4.588 4.340 -0.003 0.000 0.254 1109 Q C -0.173 175.866 176.000 0.064 0.000 0.980 1109 Q CA -0.578 55.195 55.803 -0.049 0.000 0.924 1109 Q CB 2.098 30.653 28.738 -0.305 0.000 1.209 1109 Q HN 0.062 nan 8.270 nan 0.000 0.445 1110 V N 1.717 121.722 119.914 0.151 0.000 2.599 1110 V HA 0.150 4.269 4.120 -0.003 0.000 0.300 1110 V C 1.418 177.653 176.094 0.235 0.000 1.034 1110 V CA 1.338 63.728 62.300 0.149 0.000 1.115 1110 V CB 0.505 32.393 31.823 0.108 0.000 0.934 1110 V HN 1.078 nan 8.190 nan 0.000 0.485 1111 G N 3.927 112.834 108.800 0.178 0.000 2.160 1111 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.251 1111 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.251 1111 G C -0.091 174.990 174.900 0.302 0.000 1.008 1111 G CA 0.198 45.417 45.100 0.198 0.000 0.724 1111 G HN 0.787 nan 8.290 nan 0.000 0.514 1112 L N -0.719 120.654 121.223 0.250 0.000 2.578 1112 L HA 0.455 4.793 4.340 -0.003 0.000 0.279 1112 L C 1.452 178.447 176.870 0.209 0.000 1.227 1112 L CA 1.647 56.546 54.840 0.099 0.000 0.900 1112 L CB -0.345 41.681 42.059 -0.055 0.000 1.144 1112 L HN 0.643 nan 8.230 nan 0.000 0.496 1113 F N 1.239 121.315 119.950 0.209 0.000 2.590 1113 F HA -0.330 4.196 4.527 -0.002 0.000 0.471 1113 F C 1.738 177.634 175.800 0.160 0.000 0.551 1113 F CA 1.592 59.703 58.000 0.185 0.000 1.228 1113 F CB -1.290 37.808 39.000 0.164 0.000 1.862 1113 F HN 0.642 nan 8.300 nan 0.000 0.271 1114 R N 0.856 121.517 120.500 0.267 0.000 2.084 1114 R HA 0.166 4.504 4.340 -0.003 0.000 0.209 1114 R C 0.405 176.770 176.300 0.109 0.000 1.173 1114 R CA 0.328 56.533 56.100 0.174 0.000 1.053 1114 R CB 0.217 30.598 30.300 0.136 0.000 0.948 1114 R HN 0.074 nan 8.270 nan 0.000 0.460 1115 K N 1.692 122.131 120.400 0.066 0.000 2.401 1115 K HA 0.090 4.409 4.320 -0.003 0.000 0.278 1115 K C -0.468 176.103 176.600 -0.049 0.000 1.018 1115 K CA -0.035 56.197 56.287 -0.092 0.000 0.981 1115 K CB 1.316 33.571 32.500 -0.407 0.000 0.933 1115 K HN 0.105 nan 8.250 nan 0.000 0.477 1116 S N 1.202 116.869 115.700 -0.055 0.000 2.564 1116 S HA 0.160 4.628 4.470 -0.003 0.000 0.278 1116 S C 0.672 175.275 174.600 0.006 0.000 1.333 1116 S CA -0.743 57.461 58.200 0.006 0.000 1.048 1116 S CB 1.279 64.480 63.200 0.001 0.000 0.900 1116 S HN 0.731 nan 8.310 nan 0.000 0.505 1117 G N 0.883 109.732 108.800 0.081 0.000 2.508 1117 G HA2 0.477 4.435 3.960 -0.003 0.000 0.278 1117 G HA3 0.477 4.435 3.960 -0.003 0.000 0.278 1117 G C -0.754 174.180 174.900 0.057 0.000 1.389 1117 G CA -0.554 44.608 45.100 0.105 0.000 1.050 1117 G HN 0.592 nan 8.290 nan 0.000 0.522 1118 V N 0.804 120.753 119.914 0.058 0.000 2.370 1118 V HA 0.454 4.573 4.120 -0.003 0.000 0.279 1118 V C 1.658 177.769 176.094 0.028 0.000 1.029 1118 V CA 0.090 62.411 62.300 0.034 0.000 0.870 1118 V CB 0.388 32.229 31.823 0.031 0.000 0.984 1118 V HN 1.115 nan 8.190 nan 0.000 0.451 1119 K N 3.692 124.103 120.400 0.018 0.000 2.077 1119 K HA -0.284 4.034 4.320 -0.003 0.000 0.213 1119 K C 2.283 178.883 176.600 0.000 0.000 1.051 1119 K CA 2.474 58.767 56.287 0.009 0.000 0.929 1119 K CB -1.132 31.370 32.500 0.003 0.000 0.715 1119 K HN 0.944 nan 8.250 nan 0.000 0.451 1120 S N 0.295 115.994 115.700 -0.002 0.000 2.383 1120 S HA -0.161 4.308 4.470 -0.003 0.000 0.227 1120 S C 2.269 176.863 174.600 -0.011 0.000 1.026 1120 S CA 1.199 59.392 58.200 -0.011 0.000 0.981 1120 S CB -0.222 62.971 63.200 -0.012 0.000 0.818 1120 S HN 0.661 nan 8.310 nan 0.000 0.472 1121 R N 0.690 121.192 120.500 0.003 0.000 2.092 1121 R HA 0.160 4.498 4.340 -0.003 0.000 0.231 1121 R C 2.283 178.595 176.300 0.020 0.000 1.119 1121 R CA 1.530 57.637 56.100 0.011 0.000 0.970 1121 R CB -0.595 29.722 30.300 0.029 0.000 0.864 1121 R HN 0.471 nan 8.270 nan 0.000 0.440 1122 I N 0.562 121.147 120.570 0.024 0.000 2.252 1122 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 1122 I C 2.659 178.769 176.117 -0.013 0.000 1.102 1122 I CA 1.142 62.459 61.300 0.028 0.000 1.385 1122 I CB -0.202 37.818 38.000 0.033 0.000 1.064 1122 I HN 0.102 nan 8.210 nan 0.000 0.414 1123 Q N 1.481 121.262 119.800 -0.033 0.000 2.050 1123 Q HA -0.177 4.162 4.340 -0.003 0.000 0.202 1123 Q C 2.193 178.161 176.000 -0.053 0.000 0.980 1123 Q CA 2.358 58.125 55.803 -0.061 0.000 0.840 1123 Q CB -0.422 28.285 28.738 -0.051 0.000 0.898 1123 Q HN 0.469 nan 8.270 nan 0.000 0.424 1124 A N 0.221 123.016 122.820 -0.042 0.000 1.948 1124 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 1124 A C 2.157 179.721 177.584 -0.032 0.000 1.177 1124 A CA 1.634 53.641 52.037 -0.050 0.000 0.636 1124 A CB -0.830 18.141 19.000 -0.049 0.000 0.815 1124 A HN 0.473 nan 8.150 nan 0.000 0.449 1125 L N -1.351 119.873 121.223 0.001 0.000 2.093 1125 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 1125 L C 2.840 179.764 176.870 0.090 0.000 1.085 1125 L CA 1.269 56.135 54.840 0.043 0.000 0.755 1125 L CB -0.439 41.694 42.059 0.123 0.000 0.904 1125 L HN 0.354 nan 8.230 nan 0.000 0.435 1126 R N -0.204 120.316 120.500 0.033 0.000 2.091 1126 R HA -0.219 4.120 4.340 -0.003 0.000 0.238 1126 R C 2.297 178.684 176.300 0.146 0.000 1.136 1126 R CA 1.601 57.698 56.100 -0.005 0.000 0.959 1126 R CB -0.364 29.683 30.300 -0.421 0.000 0.856 1126 R HN 0.489 nan 8.270 nan 0.000 0.437 1127 Q N -0.013 119.837 119.800 0.083 0.000 2.119 1127 Q HA -0.081 4.257 4.340 -0.003 0.000 0.201 1127 Q C 2.150 178.231 176.000 0.135 0.000 0.972 1127 Q CA 1.364 57.251 55.803 0.140 0.000 0.847 1127 Q CB -0.034 28.642 28.738 -0.103 0.000 0.903 1127 Q HN 0.372 nan 8.270 nan 0.000 0.433 1128 M N 0.409 120.035 119.600 0.043 0.000 2.159 1128 M HA -0.159 4.320 4.480 -0.003 0.000 0.263 1128 M C 1.675 178.012 176.300 0.061 0.000 1.063 1128 M CA 1.043 56.349 55.300 0.008 0.000 1.110 1128 M CB -0.201 32.345 32.600 -0.091 0.000 1.374 1128 M HN 0.207 nan 8.290 nan 0.000 0.411 1129 N N 0.284 119.062 118.700 0.129 0.000 2.309 1129 N HA -0.118 4.621 4.740 -0.003 0.000 0.182 1129 N C 0.786 176.406 175.510 0.184 0.000 1.018 1129 N CA 1.041 54.189 53.050 0.163 0.000 0.876 1129 N CB 0.018 38.679 38.487 0.290 0.000 0.972 1129 N HN 0.523 nan 8.380 nan 0.000 0.434 1130 E N 0.405 120.758 120.200 0.256 0.000 2.444 1130 E HA 0.111 4.460 4.350 -0.003 0.000 0.191 1130 E C 0.610 177.342 176.600 0.219 0.000 1.041 1130 E CA -0.438 56.099 56.400 0.227 0.000 0.883 1130 E CB 0.420 30.258 29.700 0.230 0.000 1.024 1130 E HN 0.173 nan 8.360 nan 0.000 0.470 1131 G N 0.812 109.752 108.800 0.233 0.000 2.432 1131 G HA2 0.129 4.087 3.960 -0.003 0.000 0.239 1131 G HA3 0.129 4.087 3.960 -0.003 0.000 0.239 1131 G C 1.054 176.047 174.900 0.156 0.000 1.291 1131 G CA 0.223 45.435 45.100 0.187 0.000 0.863 1131 G HN 0.190 nan 8.290 nan 0.000 0.560 1132 A N 2.297 125.230 122.820 0.189 0.000 1.908 1132 A HA 0.155 4.474 4.320 -0.003 0.000 0.218 1132 A C 1.990 179.632 177.584 0.097 0.000 1.181 1132 A CA 1.681 53.831 52.037 0.187 0.000 0.627 1132 A CB -1.002 18.146 19.000 0.247 0.000 0.818 1132 A HN 1.798 nan 8.150 nan 0.000 0.445 1133 I N 0.647 121.262 120.570 0.074 0.000 2.533 1133 I HA 0.363 4.531 4.170 -0.003 0.000 0.284 1133 I C 0.066 176.201 176.117 0.031 0.000 1.109 1133 I CA 0.175 61.500 61.300 0.042 0.000 1.412 1133 I CB -0.259 37.757 38.000 0.027 0.000 1.396 1133 I HN 0.284 nan 8.210 nan 0.000 0.543 1134 D N 4.600 125.012 120.400 0.020 0.000 2.558 1134 D HA 0.456 5.095 4.640 -0.003 0.000 0.221 1134 D C -0.777 175.527 176.300 0.006 0.000 1.143 1134 D CA 0.274 54.280 54.000 0.010 0.000 1.010 1134 D CB 0.206 41.006 40.800 0.001 0.000 1.068 1134 D HN 0.885 nan 8.370 nan 0.000 0.511 1135 C N 2.743 122.043 119.300 0.000 0.000 3.178 1135 C HA 0.556 5.015 4.460 -0.003 0.000 0.428 1135 C C -1.738 173.222 174.990 -0.049 0.000 0.967 1135 C CA -0.530 58.484 59.018 -0.007 0.000 1.205 1135 C CB 0.144 27.882 27.740 -0.003 0.000 1.584 1135 C HN 0.186 nan 8.230 nan 0.000 0.591 1136 V N 5.485 125.345 119.914 -0.089 0.000 2.760 1136 V HA 0.562 4.680 4.120 -0.003 0.000 0.309 1136 V C -0.631 175.267 176.094 -0.326 0.000 1.077 1136 V CA -0.403 61.731 62.300 -0.277 0.000 0.910 1136 V CB 2.120 33.653 31.823 -0.484 0.000 1.008 1136 V HN 0.850 nan 8.190 nan 0.000 0.424 1137 N N 2.329 120.827 118.700 -0.337 0.000 2.457 1137 N HA 0.334 5.073 4.740 -0.003 0.000 0.250 1137 N C -0.366 174.919 175.510 -0.375 0.000 0.982 1137 N CA -0.248 52.663 53.050 -0.232 0.000 0.941 1137 N CB 0.872 39.283 38.487 -0.126 0.000 1.120 1137 N HN 0.576 nan 8.380 nan 0.000 0.505 1138 Y N 0.874 121.006 120.300 -0.280 0.000 2.457 1138 Y HA 0.231 4.780 4.550 -0.003 0.000 0.263 1138 Y C 0.468 175.917 175.900 -0.750 0.000 1.164 1138 Y CA -0.175 57.593 58.100 -0.553 0.000 1.274 1138 Y CB 0.229 38.191 38.460 -0.829 0.000 1.097 1138 Y HN 0.429 nan 8.280 nan 0.000 0.523 1139 E N 0.055 120.075 120.200 -0.300 0.000 2.414 1139 E HA 0.197 4.545 4.350 -0.003 0.000 0.263 1139 E C 1.119 177.670 176.600 -0.081 0.000 1.000 1139 E CA 0.941 57.262 56.400 -0.132 0.000 0.914 1139 E CB 0.441 30.123 29.700 -0.030 0.000 0.948 1139 E HN 0.511 nan 8.360 nan 0.000 0.444 1140 G N 2.445 111.256 108.800 0.018 0.000 2.225 1140 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.254 1140 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.254 1140 G C 0.158 175.088 174.900 0.050 0.000 0.988 1140 G CA -0.223 44.895 45.100 0.029 0.000 0.625 1140 G HN 0.448 nan 8.290 nan 0.000 0.527 1141 Q N 0.927 120.749 119.800 0.036 0.000 2.293 1141 Q HA 0.484 4.822 4.340 -0.003 0.000 0.251 1141 Q C 0.626 176.733 176.000 0.178 0.000 0.930 1141 Q CA 0.317 56.162 55.803 0.070 0.000 0.893 1141 Q CB 1.568 30.318 28.738 0.021 0.000 1.215 1141 Q HN 0.497 nan 8.270 nan 0.000 0.425 1142 S N 0.896 116.675 115.700 0.131 0.000 2.549 1142 S HA 0.148 4.616 4.470 -0.003 0.000 0.286 1142 S C 1.204 175.859 174.600 0.091 0.000 1.314 1142 S CA 0.208 58.481 58.200 0.122 0.000 1.062 1142 S CB 0.703 63.997 63.200 0.157 0.000 0.865 1142 S HN 0.641 nan 8.310 nan 0.000 0.498 1143 A N 4.725 127.502 122.820 -0.071 0.000 1.978 1143 A HA -0.046 4.272 4.320 -0.003 0.000 0.220 1143 A C 1.536 178.959 177.584 -0.267 0.000 1.170 1143 A CA 1.621 53.524 52.037 -0.223 0.000 0.636 1143 A CB -0.953 17.752 19.000 -0.491 0.000 0.810 1143 A HN 0.985 nan 8.150 nan 0.000 0.448 1144 Y N 0.314 120.609 120.300 -0.008 0.000 2.395 1144 Y HA -0.071 4.478 4.550 -0.003 0.000 0.293 1144 Y C 2.050 177.945 175.900 -0.009 0.000 1.123 1144 Y CA 0.815 58.892 58.100 -0.038 0.000 1.227 1144 Y CB -0.241 38.211 38.460 -0.013 0.000 1.012 1144 Y HN 0.288 nan 8.280 nan 0.000 0.552 1145 D N -0.308 120.186 120.400 0.156 0.000 2.097 1145 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 1145 D C 2.351 178.716 176.300 0.107 0.000 0.984 1145 D CA 1.306 55.379 54.000 0.122 0.000 0.826 1145 D CB -0.494 40.373 40.800 0.112 0.000 0.973 1145 D HN 0.169 nan 8.370 nan 0.000 0.460 1146 V N 1.601 121.570 119.914 0.093 0.000 2.343 1146 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 1146 V C 2.540 178.653 176.094 0.031 0.000 1.051 1146 V CA 1.792 64.139 62.300 0.077 0.000 1.036 1146 V CB -0.818 31.051 31.823 0.077 0.000 0.654 1146 V HN 0.173 nan 8.190 nan 0.000 0.451 1147 A N -0.024 122.745 122.820 -0.085 0.000 1.898 1147 A HA -0.218 4.100 4.320 -0.003 0.000 0.216 1147 A C 1.974 179.594 177.584 0.059 0.000 1.181 1147 A CA 1.962 53.825 52.037 -0.290 0.000 0.620 1147 A CB -0.626 17.872 19.000 -0.837 0.000 0.819 1147 A HN 0.513 nan 8.150 nan 0.000 0.442 1148 D N -0.801 119.658 120.400 0.099 0.000 2.117 1148 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 1148 D C 1.898 178.325 176.300 0.213 0.000 0.987 1148 D CA 1.278 55.386 54.000 0.179 0.000 0.829 1148 D CB -0.339 40.544 40.800 0.139 0.000 0.961 1148 D HN 0.450 nan 8.370 nan 0.000 0.460 1149 M N 0.040 119.756 119.600 0.193 0.000 2.080 1149 M HA -0.161 4.317 4.480 -0.003 0.000 0.260 1149 M C 1.973 178.478 176.300 0.340 0.000 1.068 1149 M CA 1.208 56.655 55.300 0.245 0.000 1.109 1149 M CB -0.159 32.584 32.600 0.237 0.000 1.342 1149 M HN 0.048 nan 8.290 nan 0.000 0.405 1150 L N 0.321 121.722 121.223 0.297 0.000 2.013 1150 L HA -0.298 4.041 4.340 -0.003 0.000 0.212 1150 L C 2.420 179.574 176.870 0.474 0.000 1.073 1150 L CA 1.724 56.766 54.840 0.336 0.000 0.753 1150 L CB -0.512 41.793 42.059 0.410 0.000 0.890 1150 L HN 0.339 nan 8.230 nan 0.000 0.432 1151 K N -0.598 120.102 120.400 0.499 0.000 2.032 1151 K HA -0.234 4.084 4.320 -0.003 0.000 0.209 1151 K C 2.101 178.933 176.600 0.386 0.000 1.048 1151 K CA 1.514 58.083 56.287 0.469 0.000 0.927 1151 K CB -0.176 32.561 32.500 0.395 0.000 0.712 1151 K HN 0.400 nan 8.250 nan 0.000 0.441 1152 Q N -0.374 119.626 119.800 0.334 0.000 2.096 1152 Q HA -0.230 4.109 4.340 -0.003 0.000 0.204 1152 Q C 1.989 178.228 176.000 0.399 0.000 0.982 1152 Q CA 1.654 57.637 55.803 0.301 0.000 0.850 1152 Q CB -0.318 28.551 28.738 0.218 0.000 0.901 1152 Q HN 0.370 nan 8.270 nan 0.000 0.422 1153 Y N 0.696 121.194 120.300 0.331 0.000 2.081 1153 Y HA -0.306 4.243 4.550 -0.003 0.000 0.280 1153 Y C 1.766 177.584 175.900 -0.136 0.000 1.163 1153 Y CA 1.795 59.874 58.100 -0.034 0.000 1.135 1153 Y CB -0.460 37.713 38.460 -0.479 0.000 0.970 1153 Y HN 0.008 nan 8.280 nan 0.000 0.498 1154 F N 0.019 120.026 119.950 0.095 0.000 2.234 1154 F HA -0.078 4.447 4.527 -0.002 0.000 0.299 1154 F C 2.719 178.590 175.800 0.118 0.000 1.087 1154 F CA 1.662 59.665 58.000 0.004 0.000 1.340 1154 F CB -0.699 38.364 39.000 0.104 0.000 1.031 1154 F HN -0.007 nan 8.300 nan 0.000 0.500 1155 R N 0.535 121.212 120.500 0.295 0.000 2.092 1155 R HA -0.144 4.195 4.340 -0.003 0.000 0.231 1155 R C 1.142 177.479 176.300 0.062 0.000 1.119 1155 R CA 1.835 58.040 56.100 0.175 0.000 0.970 1155 R CB -0.303 30.069 30.300 0.120 0.000 0.864 1155 R HN 0.159 nan 8.270 nan 0.000 0.440 1156 D N 0.524 120.965 120.400 0.069 0.000 2.348 1156 D HA 0.035 4.673 4.640 -0.003 0.000 0.211 1156 D C 0.482 176.776 176.300 -0.010 0.000 0.998 1156 D CA 0.139 54.162 54.000 0.038 0.000 0.873 1156 D CB 0.064 40.948 40.800 0.140 0.000 0.925 1156 D HN 0.195 nan 8.370 nan 0.000 0.524 1157 L N 2.279 123.461 121.223 -0.069 0.000 2.573 1157 L HA -0.056 4.282 4.340 -0.003 0.000 0.290 1157 L C -0.902 176.013 176.870 0.075 0.000 1.247 1157 L CA -0.663 54.123 54.840 -0.090 0.000 0.876 1157 L CB 0.350 42.335 42.059 -0.124 0.000 1.123 1157 L HN -0.086 nan 8.230 nan 0.000 0.505 1158 P HA -0.068 nan 4.420 nan 0.000 0.229 1158 P C -0.058 177.283 177.300 0.068 0.000 1.160 1158 P CA 0.942 64.070 63.100 0.047 0.000 0.777 1158 P CB 0.321 32.025 31.700 0.007 0.000 0.814 1159 E N 0.253 120.458 120.200 0.008 0.000 2.292 1159 E HA 0.387 4.735 4.350 -0.003 0.000 0.272 1159 E C -2.819 173.616 176.600 -0.276 0.000 0.881 1159 E CA -3.336 53.020 56.400 -0.072 0.000 0.754 1159 E CB 1.600 31.261 29.700 -0.065 0.000 1.201 1159 E HN -0.181 nan 8.360 nan 0.000 0.425 1160 P HA -0.059 nan 4.420 nan 0.000 0.267 1160 P C 0.784 177.850 177.300 -0.392 0.000 1.200 1160 P CA -0.237 62.368 63.100 -0.825 0.000 0.772 1160 P CB 0.721 32.007 31.700 -0.690 0.000 0.855 1161 L N 2.907 123.953 121.223 -0.296 0.000 2.051 1161 L HA -0.200 4.138 4.340 -0.003 0.000 0.214 1161 L C 2.010 178.693 176.870 -0.311 0.000 1.076 1161 L CA 2.196 56.905 54.840 -0.219 0.000 0.758 1161 L CB -0.971 40.961 42.059 -0.212 0.000 0.890 1161 L HN 0.260 nan 8.230 nan 0.000 0.433 1162 M N 0.013 119.329 119.600 -0.474 0.000 2.619 1162 M HA 0.089 4.567 4.480 -0.003 0.000 0.251 1162 M C 0.654 176.752 176.300 -0.336 0.000 1.106 1162 M CA 0.899 55.868 55.300 -0.552 0.000 1.086 1162 M CB -2.018 29.886 32.600 -1.160 0.000 1.465 1162 M HN 0.647 nan 8.290 nan 0.000 0.506 1163 T N -1.619 112.780 114.554 -0.258 0.000 0.541 1163 T HA -0.181 4.168 4.350 -0.003 0.000 0.774 1163 T C 0.637 175.264 174.700 -0.121 0.000 0.992 1163 T CA 0.540 62.543 62.100 -0.163 0.000 4.077 1163 T CB -0.681 68.123 68.868 -0.108 0.000 2.303 1163 T HN 0.411 nan 8.240 nan 0.000 0.398 1164 N N 1.665 120.327 118.700 -0.064 0.000 2.396 1164 N HA -0.039 4.699 4.740 -0.003 0.000 0.180 1164 N C 2.273 177.793 175.510 0.015 0.000 1.028 1164 N CA 1.753 54.798 53.050 -0.009 0.000 0.893 1164 N CB -0.445 38.047 38.487 0.009 0.000 0.967 1164 N HN 0.989 nan 8.380 nan 0.000 0.440 1165 K N 1.398 121.799 120.400 0.002 0.000 2.167 1165 K HA 0.118 4.437 4.320 -0.003 0.000 0.203 1165 K C 2.081 178.705 176.600 0.040 0.000 1.052 1165 K CA 0.282 56.583 56.287 0.023 0.000 0.956 1165 K CB -0.772 31.738 32.500 0.016 0.000 0.735 1165 K HN 0.094 nan 8.250 nan 0.000 0.451 1166 L N 1.758 122.988 121.223 0.011 0.000 2.201 1166 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 1166 L C 2.926 179.812 176.870 0.027 0.000 1.105 1166 L CA 1.774 56.610 54.840 -0.006 0.000 0.775 1166 L CB -0.471 41.482 42.059 -0.176 0.000 0.913 1166 L HN 0.639 nan 8.230 nan 0.000 0.440 1167 S N -0.836 114.927 115.700 0.104 0.000 2.382 1167 S HA -0.265 4.203 4.470 -0.003 0.000 0.228 1167 S C 1.784 176.425 174.600 0.069 0.000 1.027 1167 S CA 1.349 59.563 58.200 0.025 0.000 0.991 1167 S CB -0.257 62.952 63.200 0.015 0.000 0.823 1167 S HN 0.482 nan 8.310 nan 0.000 0.469 1168 E N 0.936 121.188 120.200 0.086 0.000 2.106 1168 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 1168 E C 1.770 178.459 176.600 0.148 0.000 0.984 1168 E CA 1.508 57.968 56.400 0.100 0.000 0.806 1168 E CB -0.254 29.493 29.700 0.078 0.000 0.750 1168 E HN 0.673 nan 8.360 nan 0.000 0.458 1169 T N 0.445 115.104 114.554 0.175 0.000 2.821 1169 T HA -0.108 4.241 4.350 -0.003 0.000 0.267 1169 T C 1.355 176.258 174.700 0.338 0.000 1.046 1169 T CA 0.819 63.053 62.100 0.224 0.000 1.139 1169 T CB -0.296 68.703 68.868 0.219 0.000 0.871 1169 T HN 0.126 nan 8.240 nan 0.000 0.454 1170 F N 1.132 121.141 119.950 0.098 0.000 2.171 1170 F HA 0.043 4.569 4.527 -0.003 0.000 0.300 1170 F C 2.084 177.978 175.800 0.156 0.000 1.090 1170 F CA -0.194 57.877 58.000 0.117 0.000 1.293 1170 F CB -1.132 37.962 39.000 0.156 0.000 1.013 1170 F HN 0.070 nan 8.300 nan 0.000 0.486 1171 L N 0.382 121.784 121.223 0.299 0.000 2.012 1171 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 1171 L C 2.249 179.196 176.870 0.128 0.000 1.073 1171 L CA 1.883 56.839 54.840 0.194 0.000 0.748 1171 L CB -1.127 40.999 42.059 0.111 0.000 0.891 1171 L HN 0.187 nan 8.230 nan 0.000 0.431 1172 Q N -0.609 119.271 119.800 0.135 0.000 2.096 1172 Q HA -0.220 4.119 4.340 -0.003 0.000 0.204 1172 Q C 2.268 178.333 176.000 0.109 0.000 0.982 1172 Q CA 2.198 58.099 55.803 0.162 0.000 0.850 1172 Q CB -0.289 28.597 28.738 0.246 0.000 0.901 1172 Q HN 0.589 nan 8.270 nan 0.000 0.422 1173 I N -0.468 120.117 120.570 0.024 0.000 2.127 1173 I HA -0.315 3.853 4.170 -0.003 0.000 0.241 1173 I C 1.781 177.743 176.117 -0.259 0.000 1.075 1173 I CA 1.481 62.686 61.300 -0.160 0.000 1.334 1173 I CB -0.335 37.446 38.000 -0.365 0.000 1.040 1173 I HN 0.236 nan 8.210 nan 0.000 0.405 1174 Y N 0.767 121.038 120.300 -0.048 0.000 2.373 1174 Y HA -0.173 4.375 4.550 -0.002 0.000 0.293 1174 Y C 2.662 178.488 175.900 -0.122 0.000 1.129 1174 Y CA 0.969 59.029 58.100 -0.066 0.000 1.226 1174 Y CB -0.461 37.968 38.460 -0.050 0.000 1.000 1174 Y HN 0.219 nan 8.280 nan 0.000 0.549 1175 Q N -1.859 117.875 119.800 -0.110 0.000 2.230 1175 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 1175 Q C 0.875 176.541 176.000 -0.556 0.000 0.963 1175 Q CA 1.680 57.229 55.803 -0.424 0.000 0.866 1175 Q CB 0.013 28.302 28.738 -0.748 0.000 0.931 1175 Q HN 0.634 nan 8.270 nan 0.000 0.452 1176 Y N -1.999 118.300 120.300 -0.003 0.000 2.723 1176 Y HA 0.177 4.727 4.550 -0.001 0.000 0.272 1176 Y C 0.503 176.381 175.900 -0.036 0.000 1.142 1176 Y CA -0.621 57.470 58.100 -0.015 0.000 1.217 1176 Y CB 0.938 39.389 38.460 -0.015 0.000 1.391 1176 Y HN -0.249 nan 8.280 nan 0.000 0.479 1177 V N 4.826 124.786 119.914 0.078 0.000 2.614 1177 V HA 0.120 4.238 4.120 -0.003 0.000 0.291 1177 V C -2.114 173.961 176.094 -0.032 0.000 1.049 1177 V CA -1.715 60.581 62.300 -0.007 0.000 1.038 1177 V CB 0.511 32.283 31.823 -0.086 0.000 0.980 1177 V HN -0.032 nan 8.190 nan 0.000 0.481 1178 P HA 0.279 nan 4.420 nan 0.000 0.278 1178 P C 0.738 178.029 177.300 -0.015 0.000 1.238 1178 P CA -0.211 62.884 63.100 -0.007 0.000 0.794 1178 P CB 0.699 32.400 31.700 0.002 0.000 0.955 1179 K N 1.868 122.275 120.400 0.011 0.000 2.044 1179 K HA -0.307 4.012 4.320 -0.003 0.000 0.224 1179 K C 1.892 178.511 176.600 0.033 0.000 1.056 1179 K CA 3.172 59.481 56.287 0.035 0.000 0.962 1179 K CB -2.465 30.061 32.500 0.043 0.000 0.730 1179 K HN 0.674 nan 8.250 nan 0.000 0.453 1180 D N -0.225 120.187 120.400 0.020 0.000 2.378 1180 D HA -0.005 4.633 4.640 -0.003 0.000 0.222 1180 D C 1.891 178.186 176.300 -0.008 0.000 0.980 1180 D CA 1.219 55.230 54.000 0.018 0.000 0.907 1180 D CB -0.191 40.616 40.800 0.012 0.000 0.899 1180 D HN 0.748 nan 8.370 nan 0.000 0.527 1181 Q N -1.761 118.020 119.800 -0.033 0.000 2.217 1181 Q HA 0.267 4.605 4.340 -0.003 0.000 0.217 1181 Q C 2.054 177.980 176.000 -0.123 0.000 0.844 1181 Q CA -0.282 55.483 55.803 -0.063 0.000 0.957 1181 Q CB 0.767 29.474 28.738 -0.052 0.000 1.127 1181 Q HN 0.365 nan 8.270 nan 0.000 0.503 1182 R N 0.046 120.454 120.500 -0.153 0.000 2.075 1182 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 1182 R C 1.929 177.989 176.300 -0.400 0.000 1.126 1182 R CA 1.000 56.922 56.100 -0.296 0.000 0.963 1182 R CB -0.209 29.897 30.300 -0.324 0.000 0.858 1182 R HN 0.164 nan 8.270 nan 0.000 0.435 1183 L N 1.489 122.454 121.223 -0.430 0.000 2.013 1183 L HA -0.263 4.076 4.340 -0.003 0.000 0.212 1183 L C 2.357 179.063 176.870 -0.272 0.000 1.073 1183 L CA 1.902 56.447 54.840 -0.492 0.000 0.753 1183 L CB -0.693 41.166 42.059 -0.334 0.000 0.890 1183 L HN 0.209 nan 8.230 nan 0.000 0.432 1184 Q N -0.957 118.734 119.800 -0.181 0.000 2.096 1184 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 1184 Q C 2.064 177.989 176.000 -0.124 0.000 0.982 1184 Q CA 1.990 57.721 55.803 -0.119 0.000 0.850 1184 Q CB -0.229 28.458 28.738 -0.084 0.000 0.901 1184 Q HN 0.660 nan 8.270 nan 0.000 0.422 1185 A N 0.316 123.041 122.820 -0.159 0.000 1.968 1185 A HA -0.088 4.230 4.320 -0.003 0.000 0.217 1185 A C 1.933 179.421 177.584 -0.161 0.000 1.169 1185 A CA 0.882 52.833 52.037 -0.143 0.000 0.638 1185 A CB -0.435 18.470 19.000 -0.158 0.000 0.812 1185 A HN 0.480 nan 8.150 nan 0.000 0.446 1186 I N -0.532 119.881 120.570 -0.261 0.000 2.252 1186 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 1186 I C 2.402 178.474 176.117 -0.075 0.000 1.102 1186 I CA 1.405 62.542 61.300 -0.271 0.000 1.385 1186 I CB -0.198 37.525 38.000 -0.462 0.000 1.064 1186 I HN 0.286 nan 8.210 nan 0.000 0.414 1187 K N 0.917 121.263 120.400 -0.089 0.000 2.057 1187 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 1187 K C 2.288 178.878 176.600 -0.017 0.000 1.049 1187 K CA 1.435 57.699 56.287 -0.039 0.000 0.931 1187 K CB -0.313 32.159 32.500 -0.047 0.000 0.714 1187 K HN 0.275 nan 8.250 nan 0.000 0.440 1188 A N 1.820 124.623 122.820 -0.029 0.000 1.892 1188 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 1188 A C 2.430 180.022 177.584 0.013 0.000 1.188 1188 A CA 2.169 54.198 52.037 -0.013 0.000 0.631 1188 A CB -0.909 18.077 19.000 -0.023 0.000 0.822 1188 A HN 0.358 nan 8.150 nan 0.000 0.447 1189 A N -0.317 122.527 122.820 0.040 0.000 1.877 1189 A HA -0.106 4.213 4.320 -0.003 0.000 0.216 1189 A C 2.129 179.763 177.584 0.082 0.000 1.186 1189 A CA 1.603 53.696 52.037 0.093 0.000 0.620 1189 A CB -0.647 18.476 19.000 0.204 0.000 0.822 1189 A HN 0.503 nan 8.150 nan 0.000 0.443 1190 I N -1.195 119.428 120.570 0.089 0.000 2.335 1190 I HA -0.266 3.903 4.170 -0.003 0.000 0.251 1190 I C 2.521 178.640 176.117 0.003 0.000 1.129 1190 I CA 1.668 62.992 61.300 0.041 0.000 1.402 1190 I CB -0.169 37.857 38.000 0.045 0.000 1.069 1190 I HN 0.393 nan 8.210 nan 0.000 0.424 1191 M N 0.364 119.967 119.600 0.004 0.000 2.460 1191 M HA -0.103 4.375 4.480 -0.003 0.000 0.263 1191 M C 1.707 178.003 176.300 -0.007 0.000 1.071 1191 M CA 1.730 57.027 55.300 -0.006 0.000 1.096 1191 M CB -0.454 32.143 32.600 -0.005 0.000 1.408 1191 M HN 0.142 nan 8.290 nan 0.000 0.463 1192 L N -0.658 120.564 121.223 -0.002 0.000 2.554 1192 L HA 0.106 4.444 4.340 -0.003 0.000 0.226 1192 L C 0.455 177.315 176.870 -0.016 0.000 1.137 1192 L CA -0.323 54.514 54.840 -0.005 0.000 0.863 1192 L CB -0.574 41.488 42.059 0.004 0.000 0.985 1192 L HN 0.178 nan 8.230 nan 0.000 0.451 1193 L N 0.555 121.763 121.223 -0.026 0.000 2.452 1193 L HA 0.178 4.516 4.340 -0.003 0.000 0.267 1193 L C -1.833 175.015 176.870 -0.037 0.000 1.188 1193 L CA -1.884 52.931 54.840 -0.043 0.000 0.821 1193 L CB -0.142 41.878 42.059 -0.066 0.000 1.102 1193 L HN -0.189 nan 8.230 nan 0.000 0.470 1194 P HA -0.033 nan 4.420 nan 0.000 0.269 1194 P C 0.042 177.324 177.300 -0.029 0.000 1.211 1194 P CA -0.133 62.948 63.100 -0.031 0.000 0.781 1194 P CB 0.494 32.174 31.700 -0.033 0.000 0.877 1195 D N 1.392 121.779 120.400 -0.022 0.000 2.126 1195 D HA -0.197 4.441 4.640 -0.003 0.000 0.190 1195 D C 1.568 177.857 176.300 -0.018 0.000 1.001 1195 D CA 1.777 55.767 54.000 -0.018 0.000 0.841 1195 D CB -0.250 40.543 40.800 -0.013 0.000 0.949 1195 D HN 0.492 nan 8.370 nan 0.000 0.446 1196 E N 0.557 120.747 120.200 -0.016 0.000 2.038 1196 E HA -0.158 4.191 4.350 -0.003 0.000 0.195 1196 E C 1.849 178.442 176.600 -0.012 0.000 1.000 1196 E CA 1.132 57.527 56.400 -0.010 0.000 0.803 1196 E CB -0.313 29.383 29.700 -0.007 0.000 0.750 1196 E HN 0.286 nan 8.360 nan 0.000 0.448 1197 N N 0.329 119.013 118.700 -0.026 0.000 2.094 1197 N HA -0.157 4.582 4.740 -0.003 0.000 0.191 1197 N C 1.588 177.066 175.510 -0.054 0.000 1.023 1197 N CA 1.269 54.293 53.050 -0.043 0.000 0.857 1197 N CB -0.121 38.323 38.487 -0.072 0.000 1.013 1197 N HN 0.071 nan 8.380 nan 0.000 0.426 1198 R N 0.739 121.209 120.500 -0.050 0.000 2.081 1198 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 1198 R C 1.868 178.138 176.300 -0.051 0.000 1.131 1198 R CA 1.169 57.236 56.100 -0.054 0.000 0.960 1198 R CB -0.222 30.053 30.300 -0.041 0.000 0.856 1198 R HN 0.475 nan 8.270 nan 0.000 0.436 1199 E N 0.025 120.207 120.200 -0.030 0.000 2.051 1199 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 1199 E C 2.059 178.648 176.600 -0.019 0.000 0.991 1199 E CA 1.397 57.785 56.400 -0.020 0.000 0.799 1199 E CB 0.047 29.745 29.700 -0.003 0.000 0.748 1199 E HN 0.104 nan 8.360 nan 0.000 0.449 1200 V N 1.340 121.251 119.914 -0.004 0.000 2.307 1200 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 1200 V C 2.316 178.396 176.094 -0.023 0.000 1.045 1200 V CA 1.241 63.559 62.300 0.030 0.000 1.024 1200 V CB -0.385 31.502 31.823 0.106 0.000 0.651 1200 V HN 0.219 nan 8.190 nan 0.000 0.449 1201 L N 0.302 121.478 121.223 -0.078 0.000 2.042 1201 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 1201 L C 2.557 179.331 176.870 -0.161 0.000 1.076 1201 L CA 2.484 57.240 54.840 -0.139 0.000 0.749 1201 L CB -0.813 41.156 42.059 -0.149 0.000 0.893 1201 L HN 0.499 nan 8.230 nan 0.000 0.432 1202 Q N -1.375 118.321 119.800 -0.173 0.000 2.030 1202 Q HA -0.227 4.112 4.340 -0.003 0.000 0.204 1202 Q C 1.897 177.717 176.000 -0.299 0.000 0.986 1202 Q CA 2.716 58.333 55.803 -0.311 0.000 0.843 1202 Q CB -0.286 28.310 28.738 -0.236 0.000 0.904 1202 Q HN 0.539 nan 8.270 nan 0.000 0.420 1203 T N 1.434 115.932 114.554 -0.094 0.000 2.746 1203 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 1203 T C 1.704 176.451 174.700 0.077 0.000 1.039 1203 T CA 1.205 63.323 62.100 0.030 0.000 1.142 1203 T CB -0.269 68.627 68.868 0.046 0.000 0.866 1203 T HN 0.237 nan 8.240 nan 0.000 0.444 1204 L N 0.782 122.017 121.223 0.021 0.000 2.056 1204 L HA 0.081 4.420 4.340 -0.003 0.000 0.207 1204 L C 2.155 179.080 176.870 0.092 0.000 1.078 1204 L CA 1.523 56.397 54.840 0.058 0.000 0.749 1204 L CB -0.607 41.397 42.059 -0.092 0.000 0.901 1204 L HN 0.245 nan 8.230 nan 0.000 0.433 1205 L N -2.080 119.116 121.223 -0.045 0.000 2.056 1205 L HA -0.232 4.106 4.340 -0.003 0.000 0.207 1205 L C 2.474 179.389 176.870 0.075 0.000 1.078 1205 L CA 0.978 55.790 54.840 -0.046 0.000 0.749 1205 L CB -0.727 41.242 42.059 -0.151 0.000 0.901 1205 L HN 0.260 nan 8.230 nan 0.000 0.433 1206 Y N -0.877 119.463 120.300 0.067 0.000 2.242 1206 Y HA -0.259 4.290 4.550 -0.003 0.000 0.291 1206 Y C 2.387 178.333 175.900 0.078 0.000 1.137 1206 Y CA 0.645 58.781 58.100 0.060 0.000 1.181 1206 Y CB -1.016 37.480 38.460 0.061 0.000 0.989 1206 Y HN 0.113 nan 8.280 nan 0.000 0.527 1207 F N 0.260 120.302 119.950 0.153 0.000 2.075 1207 F HA -0.208 4.317 4.527 -0.003 0.000 0.297 1207 F C 1.931 177.770 175.800 0.065 0.000 1.113 1207 F CA 1.579 59.635 58.000 0.093 0.000 1.218 1207 F CB -0.725 38.322 39.000 0.077 0.000 0.984 1207 F HN -0.073 nan 8.300 nan 0.000 0.472 1208 L N -0.255 120.907 121.223 -0.102 0.000 2.083 1208 L HA -0.209 4.129 4.340 -0.003 0.000 0.209 1208 L C 2.824 179.589 176.870 -0.175 0.000 1.083 1208 L CA 1.430 56.120 54.840 -0.251 0.000 0.752 1208 L CB -1.082 40.924 42.059 -0.088 0.000 0.899 1208 L HN 0.359 nan 8.230 nan 0.000 0.433 1209 S N 0.072 115.742 115.700 -0.050 0.000 2.359 1209 S HA -0.245 4.224 4.470 -0.003 0.000 0.224 1209 S C 1.677 176.240 174.600 -0.063 0.000 1.035 1209 S CA 1.873 60.067 58.200 -0.010 0.000 1.018 1209 S CB -0.277 62.978 63.200 0.091 0.000 0.876 1209 S HN 0.409 nan 8.310 nan 0.000 0.448 1210 D N 0.771 121.113 120.400 -0.097 0.000 2.149 1210 D HA -0.080 4.558 4.640 -0.003 0.000 0.198 1210 D C 2.134 178.334 176.300 -0.166 0.000 0.990 1210 D CA 1.302 55.229 54.000 -0.122 0.000 0.839 1210 D CB -0.650 40.078 40.800 -0.120 0.000 0.948 1210 D HN 0.369 nan 8.370 nan 0.000 0.460 1211 V N 0.499 120.250 119.914 -0.272 0.000 2.295 1211 V HA -0.231 3.888 4.120 -0.003 0.000 0.246 1211 V C 2.600 178.636 176.094 -0.097 0.000 1.049 1211 V CA 1.990 64.165 62.300 -0.208 0.000 1.024 1211 V CB -0.811 30.867 31.823 -0.241 0.000 0.648 1211 V HN 0.230 nan 8.190 nan 0.000 0.447 1212 T N -0.418 114.087 114.554 -0.083 0.000 2.867 1212 T HA -0.108 4.241 4.350 -0.003 0.000 0.268 1212 T C 1.932 176.612 174.700 -0.033 0.000 1.057 1212 T CA 1.334 63.410 62.100 -0.040 0.000 1.136 1212 T CB -0.287 68.564 68.868 -0.028 0.000 0.874 1212 T HN 0.551 nan 8.240 nan 0.000 0.466 1213 A N 0.837 123.632 122.820 -0.043 0.000 1.986 1213 A HA 0.118 4.436 4.320 -0.003 0.000 0.220 1213 A C 2.185 179.750 177.584 -0.032 0.000 1.171 1213 A CA 1.813 53.829 52.037 -0.035 0.000 0.640 1213 A CB -0.729 18.246 19.000 -0.042 0.000 0.811 1213 A HN 0.576 nan 8.150 nan 0.000 0.451 1214 A N -0.668 122.129 122.820 -0.038 0.000 2.462 1214 A HA 0.446 4.764 4.320 -0.003 0.000 0.261 1214 A C 1.579 179.153 177.584 -0.017 0.000 1.323 1214 A CA 0.528 52.547 52.037 -0.031 0.000 0.913 1214 A CB -0.628 18.347 19.000 -0.042 0.000 1.028 1214 A HN 0.639 nan 8.150 nan 0.000 0.511 1215 V N 0.305 120.211 119.914 -0.013 0.000 2.453 1215 V HA -0.295 3.823 4.120 -0.003 0.000 0.252 1215 V C 2.214 178.310 176.094 0.003 0.000 1.068 1215 V CA 2.647 64.946 62.300 -0.001 0.000 1.070 1215 V CB -0.471 31.352 31.823 -0.001 0.000 0.664 1215 V HN 0.703 nan 8.190 nan 0.000 0.461 1216 K N -0.555 119.844 120.400 -0.001 0.000 2.209 1216 K HA -0.152 4.166 4.320 -0.003 0.000 0.204 1216 K C 1.967 178.569 176.600 0.005 0.000 1.048 1216 K CA 1.818 58.106 56.287 0.001 0.000 0.940 1216 K CB -0.055 32.444 32.500 -0.002 0.000 0.729 1216 K HN 0.668 nan 8.250 nan 0.000 0.451 1217 E N 0.322 120.524 120.200 0.003 0.000 2.132 1217 E HA -0.077 4.272 4.350 -0.003 0.000 0.193 1217 E C 1.329 177.939 176.600 0.016 0.000 0.951 1217 E CA 0.987 57.391 56.400 0.006 0.000 0.843 1217 E CB 0.073 29.771 29.700 -0.003 0.000 0.807 1217 E HN 0.369 nan 8.360 nan 0.000 0.467 1218 N N 0.180 118.890 118.700 0.017 0.000 2.254 1218 N HA -0.045 4.694 4.740 -0.003 0.000 0.190 1218 N C -0.010 175.529 175.510 0.049 0.000 1.107 1218 N CA 0.175 53.246 53.050 0.035 0.000 0.869 1218 N CB 0.234 38.736 38.487 0.027 0.000 0.983 1218 N HN -0.022 nan 8.380 nan 0.000 0.487 1219 Q N -1.061 118.760 119.800 0.034 0.000 2.481 1219 Q HA -0.133 4.205 4.340 -0.003 0.000 0.258 1219 Q C -0.861 175.164 176.000 0.042 0.000 0.961 1219 Q CA 0.684 56.508 55.803 0.034 0.000 1.121 1219 Q CB -1.337 27.424 28.738 0.037 0.000 1.503 1219 Q HN 0.382 nan 8.270 nan 0.000 0.544 1220 M N 1.587 121.214 119.600 0.045 0.000 2.080 1220 M HA 0.200 4.678 4.480 -0.003 0.000 0.350 1220 M C 0.729 177.047 176.300 0.029 0.000 1.143 1220 M CA 0.190 55.522 55.300 0.053 0.000 1.064 1220 M CB 0.261 32.912 32.600 0.084 0.000 1.429 1220 M HN 0.173 nan 8.290 nan 0.000 0.418 1221 T N 0.893 115.461 114.554 0.024 0.000 2.788 1221 T HA 0.329 4.677 4.350 -0.003 0.000 0.287 1221 T C -1.849 172.858 174.700 0.012 0.000 1.007 1221 T CA -1.279 60.828 62.100 0.012 0.000 1.005 1221 T CB 0.554 69.427 68.868 0.008 0.000 1.012 1221 T HN 0.295 nan 8.240 nan 0.000 0.530 1222 P HA -0.107 nan 4.420 nan 0.000 0.216 1222 P C 1.668 178.977 177.300 0.016 0.000 1.153 1222 P CA 1.353 64.460 63.100 0.011 0.000 0.858 1222 P CB -0.314 31.393 31.700 0.013 0.000 0.789 1223 T N -0.903 113.656 114.554 0.009 0.000 2.746 1223 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 1223 T C 1.599 176.309 174.700 0.017 0.000 1.039 1223 T CA 1.371 63.475 62.100 0.007 0.000 1.142 1223 T CB -0.874 67.989 68.868 -0.007 0.000 0.866 1223 T HN 0.116 nan 8.240 nan 0.000 0.444 1224 N N 1.217 119.932 118.700 0.024 0.000 2.120 1224 N HA 0.044 4.782 4.740 -0.003 0.000 0.188 1224 N C 1.862 177.407 175.510 0.059 0.000 1.024 1224 N CA 0.779 53.854 53.050 0.042 0.000 0.852 1224 N CB -0.525 37.992 38.487 0.050 0.000 1.003 1224 N HN 0.336 nan 8.380 nan 0.000 0.424 1225 L N 0.581 121.833 121.223 0.048 0.000 2.027 1225 L HA -0.096 4.243 4.340 -0.003 0.000 0.206 1225 L C 2.416 179.300 176.870 0.023 0.000 1.074 1225 L CA 1.136 55.996 54.840 0.034 0.000 0.745 1225 L CB -0.518 41.531 42.059 -0.016 0.000 0.898 1225 L HN 0.104 nan 8.230 nan 0.000 0.433 1226 A N -0.549 122.287 122.820 0.028 0.000 1.883 1226 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 1226 A C 2.399 180.009 177.584 0.043 0.000 1.186 1226 A CA 2.111 54.175 52.037 0.044 0.000 0.624 1226 A CB -1.090 17.941 19.000 0.051 0.000 0.822 1226 A HN 0.232 nan 8.150 nan 0.000 0.444 1227 V N -0.839 119.096 119.914 0.034 0.000 2.490 1227 V HA -0.253 3.865 4.120 -0.003 0.000 0.250 1227 V C 2.334 178.460 176.094 0.053 0.000 1.061 1227 V CA 2.429 64.746 62.300 0.029 0.000 1.064 1227 V CB -0.626 31.210 31.823 0.021 0.000 0.670 1227 V HN 0.702 nan 8.190 nan 0.000 0.461 1228 C N -0.814 118.531 119.300 0.076 0.000 2.485 1228 C HA 0.191 4.649 4.460 -0.003 0.000 0.277 1228 C C 2.306 177.370 174.990 0.123 0.000 1.376 1228 C CA 0.379 59.465 59.018 0.114 0.000 1.759 1228 C CB -0.755 27.083 27.740 0.163 0.000 1.970 1228 C HN 0.556 nan 8.230 nan 0.000 0.509 1229 L N 0.527 121.800 121.223 0.083 0.000 2.357 1229 L HA 0.138 4.477 4.340 -0.003 0.000 0.211 1229 L C 2.771 179.709 176.870 0.114 0.000 1.075 1229 L CA 0.894 55.774 54.840 0.066 0.000 0.830 1229 L CB -0.592 41.438 42.059 -0.048 0.000 0.996 1229 L HN 0.215 nan 8.230 nan 0.000 0.467 1230 A N 1.200 124.103 122.820 0.138 0.000 1.927 1230 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 1230 A C -0.216 177.525 177.584 0.262 0.000 1.185 1230 A CA 2.055 54.237 52.037 0.242 0.000 0.639 1230 A CB -1.823 17.201 19.000 0.039 0.000 0.820 1230 A HN 0.250 nan 8.150 nan 0.000 0.451 1231 P HA -0.136 nan 4.420 nan 0.000 0.217 1231 P C 1.945 179.383 177.300 0.230 0.000 1.150 1231 P CA 1.975 65.174 63.100 0.165 0.000 0.832 1231 P CB -0.154 31.612 31.700 0.111 0.000 0.787 1232 S N -1.295 114.540 115.700 0.225 0.000 2.414 1232 S HA -0.009 4.460 4.470 -0.003 0.000 0.227 1232 S C 1.856 176.627 174.600 0.285 0.000 1.022 1232 S CA 0.704 59.072 58.200 0.279 0.000 0.958 1232 S CB -1.334 62.033 63.200 0.278 0.000 0.797 1232 S HN 0.044 nan 8.310 nan 0.000 0.493 1233 L N -1.198 120.102 121.223 0.128 0.000 2.270 1233 L HA 0.259 4.598 4.340 -0.003 0.000 0.210 1233 L C 1.739 178.457 176.870 -0.253 0.000 1.104 1233 L CA 0.960 55.720 54.840 -0.133 0.000 0.804 1233 L CB -0.324 41.572 42.059 -0.271 0.000 0.937 1233 L HN 0.295 nan 8.230 nan 0.000 0.450 1234 F N -1.795 118.129 119.950 -0.043 0.000 2.731 1234 F HA 0.178 4.703 4.527 -0.003 0.000 0.298 1234 F C 0.632 176.448 175.800 0.027 0.000 1.106 1234 F CA -0.227 57.728 58.000 -0.075 0.000 1.329 1234 F CB 0.011 38.965 39.000 -0.077 0.000 1.100 1234 F HN 0.054 nan 8.300 nan 0.000 0.592 1235 H N 0.656 119.814 119.070 0.146 0.000 2.750 1235 H HA -0.139 4.416 4.556 -0.003 0.000 0.327 1235 H C -0.088 175.295 175.328 0.091 0.000 1.199 1235 H CA -0.508 55.597 56.048 0.095 0.000 1.149 1235 H CB -1.664 28.133 29.762 0.057 0.000 1.543 1235 H HN 0.142 nan 8.280 nan 0.000 0.427 1236 L N 0.446 121.789 121.223 0.200 0.000 2.426 1236 L HA 0.109 4.447 4.340 -0.003 0.000 0.271 1236 L C 1.406 178.318 176.870 0.070 0.000 1.169 1236 L CA 0.754 55.657 54.840 0.106 0.000 0.836 1236 L CB 0.318 42.408 42.059 0.052 0.000 1.112 1236 L HN 0.592 nan 8.230 nan 0.000 0.465 1237 N N 1.510 120.239 118.700 0.049 0.000 2.498 1237 N HA 0.258 4.996 4.740 -0.003 0.000 0.277 1237 N C 0.142 175.665 175.510 0.021 0.000 1.208 1237 N CA -0.108 52.961 53.050 0.032 0.000 1.029 1237 N CB -0.438 38.066 38.487 0.027 0.000 1.403 1237 N HN 0.679 nan 8.380 nan 0.000 0.500 1238 T N -1.092 113.475 114.554 0.021 0.000 2.859 1238 T HA 0.677 5.026 4.350 -0.003 0.000 0.281 1238 T C 0.329 175.036 174.700 0.013 0.000 1.005 1238 T CA -0.677 61.434 62.100 0.017 0.000 1.025 1238 T CB 0.856 69.738 68.868 0.024 0.000 0.977 1238 T HN 0.304 nan 8.240 nan 0.000 0.458 1260 Q N 3.031 122.831 119.800 -0.000 0.000 2.096 1260 Q HA -0.140 4.198 4.340 -0.003 0.000 0.204 1260 Q C 1.695 177.692 176.000 -0.004 0.000 0.982 1260 Q CA 2.246 58.047 55.803 -0.004 0.000 0.850 1260 Q CB 0.087 28.823 28.738 -0.004 0.000 0.901 1260 Q HN 0.514 nan 8.270 nan 0.000 0.422 1261 K N -0.402 120.000 120.400 0.002 0.000 2.057 1261 K HA -0.185 4.134 4.320 -0.003 0.000 0.207 1261 K C 1.375 177.978 176.600 0.004 0.000 1.049 1261 K CA 1.691 57.982 56.287 0.006 0.000 0.931 1261 K CB -0.148 32.360 32.500 0.014 0.000 0.714 1261 K HN 0.221 nan 8.250 nan 0.000 0.440 1262 D N 0.818 121.220 120.400 0.004 0.000 2.104 1262 D HA -0.176 4.462 4.640 -0.003 0.000 0.194 1262 D C 1.845 178.138 176.300 -0.011 0.000 0.994 1262 D CA 0.864 54.865 54.000 0.001 0.000 0.830 1262 D CB -0.220 40.584 40.800 0.006 0.000 0.959 1262 D HN 0.159 nan 8.370 nan 0.000 0.452 1263 L N 1.299 122.514 121.223 -0.013 0.000 2.046 1263 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 1263 L C 1.525 178.375 176.870 -0.034 0.000 1.077 1263 L CA 1.668 56.495 54.840 -0.022 0.000 0.747 1263 L CB -0.824 41.223 42.059 -0.019 0.000 0.896 1263 L HN -0.101 nan 8.230 nan 0.000 0.432 1264 N N 0.119 118.802 118.700 -0.027 0.000 2.104 1264 N HA -0.198 4.540 4.740 -0.003 0.000 0.190 1264 N C 1.766 177.256 175.510 -0.033 0.000 1.024 1264 N CA 1.637 54.668 53.050 -0.031 0.000 0.853 1264 N CB -0.209 38.267 38.487 -0.018 0.000 1.008 1264 N HN 0.543 nan 8.380 nan 0.000 0.424 1265 E N 0.315 120.500 120.200 -0.025 0.000 2.077 1265 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 1265 E C 1.653 178.189 176.600 -0.106 0.000 0.989 1265 E CA 0.500 56.878 56.400 -0.037 0.000 0.800 1265 E CB -0.103 29.586 29.700 -0.017 0.000 0.746 1265 E HN 0.336 nan 8.360 nan 0.000 0.452 1266 N N 1.323 119.966 118.700 -0.095 0.000 2.043 1266 N HA -0.182 4.556 4.740 -0.003 0.000 0.193 1266 N C 1.907 177.331 175.510 -0.144 0.000 1.037 1266 N CA 1.254 54.230 53.050 -0.122 0.000 0.851 1266 N CB -0.158 38.289 38.487 -0.068 0.000 1.027 1266 N HN 0.148 nan 8.380 nan 0.000 0.422 1267 L N 0.474 121.630 121.223 -0.113 0.000 2.056 1267 L HA -0.079 4.259 4.340 -0.003 0.000 0.207 1267 L C 2.682 179.446 176.870 -0.177 0.000 1.078 1267 L CA 1.173 55.934 54.840 -0.132 0.000 0.749 1267 L CB -0.611 41.378 42.059 -0.117 0.000 0.901 1267 L HN 0.152 nan 8.230 nan 0.000 0.433 1268 A N 0.299 123.038 122.820 -0.136 0.000 1.877 1268 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 1268 A C 2.554 180.165 177.584 0.045 0.000 1.186 1268 A CA 1.779 53.779 52.037 -0.062 0.000 0.620 1268 A CB -0.697 18.381 19.000 0.131 0.000 0.822 1268 A HN 0.391 nan 8.150 nan 0.000 0.443 1269 A N -1.030 121.690 122.820 -0.166 0.000 1.933 1269 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 1269 A C 2.306 179.694 177.584 -0.326 0.000 1.175 1269 A CA 2.294 53.980 52.037 -0.585 0.000 0.628 1269 A CB -1.210 16.910 19.000 -1.466 0.000 0.814 1269 A HN 0.444 nan 8.150 nan 0.000 0.444 1270 T N -0.622 113.803 114.554 -0.215 0.000 2.701 1270 T HA -0.163 4.185 4.350 -0.003 0.000 0.263 1270 T C 2.130 176.826 174.700 -0.008 0.000 1.040 1270 T CA 1.728 63.779 62.100 -0.081 0.000 1.147 1270 T CB -0.278 68.537 68.868 -0.088 0.000 0.865 1270 T HN 0.520 nan 8.240 nan 0.000 0.426 1271 Q N 1.029 120.782 119.800 -0.077 0.000 2.061 1271 Q HA -0.025 4.314 4.340 -0.003 0.000 0.204 1271 Q C 2.445 178.536 176.000 0.152 0.000 0.984 1271 Q CA 2.128 57.872 55.803 -0.099 0.000 0.846 1271 Q CB -1.078 27.355 28.738 -0.509 0.000 0.902 1271 Q HN 0.526 nan 8.270 nan 0.000 0.421 1272 G N 0.386 109.383 108.800 0.329 0.000 2.418 1272 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.217 1272 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.217 1272 G C 1.334 176.509 174.900 0.458 0.000 1.158 1272 G CA 0.937 46.285 45.100 0.415 0.000 0.771 1272 G HN 0.414 nan 8.290 nan 0.000 0.545 1273 L N 1.371 122.876 121.223 0.471 0.000 2.046 1273 L HA 0.194 4.532 4.340 -0.003 0.000 0.208 1273 L C 3.037 180.036 176.870 0.215 0.000 1.077 1273 L CA 2.106 57.163 54.840 0.361 0.000 0.747 1273 L CB -0.799 41.464 42.059 0.341 0.000 0.896 1273 L HN 0.229 nan 8.230 nan 0.000 0.432 1274 A N -1.215 121.704 122.820 0.165 0.000 1.865 1274 A HA -0.333 3.986 4.320 -0.003 0.000 0.217 1274 A C 2.310 179.977 177.584 0.139 0.000 1.191 1274 A CA 2.015 54.115 52.037 0.106 0.000 0.623 1274 A CB -1.273 17.760 19.000 0.054 0.000 0.826 1274 A HN 0.732 nan 8.150 nan 0.000 0.444 1275 H N -1.017 118.101 119.070 0.080 0.000 2.319 1275 H HA -0.177 4.377 4.556 -0.003 0.000 0.297 1275 H C 2.209 177.569 175.328 0.055 0.000 1.097 1275 H CA 2.167 58.253 56.048 0.063 0.000 1.285 1275 H CB -0.133 29.672 29.762 0.070 0.000 1.368 1275 H HN 0.487 nan 8.280 nan 0.000 0.495 1276 M N -0.325 119.413 119.600 0.230 0.000 2.086 1276 M HA -0.162 4.316 4.480 -0.003 0.000 0.261 1276 M C 2.360 178.725 176.300 0.108 0.000 1.067 1276 M CA 1.477 56.860 55.300 0.138 0.000 1.116 1276 M CB -0.119 32.565 32.600 0.140 0.000 1.348 1276 M HN 0.311 nan 8.290 nan 0.000 0.407 1277 I N 0.323 120.953 120.570 0.099 0.000 2.226 1277 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 1277 I C 2.700 178.858 176.117 0.068 0.000 1.100 1277 I CA 1.166 62.505 61.300 0.065 0.000 1.374 1277 I CB -0.632 37.392 38.000 0.038 0.000 1.057 1277 I HN 0.265 nan 8.210 nan 0.000 0.413 1278 A N 0.243 123.108 122.820 0.075 0.000 2.084 1278 A HA -0.159 4.159 4.320 -0.003 0.000 0.221 1278 A C 0.999 178.628 177.584 0.075 0.000 1.161 1278 A CA 1.474 53.546 52.037 0.058 0.000 0.653 1278 A CB -0.478 18.542 19.000 0.033 0.000 0.802 1278 A HN 0.562 nan 8.150 nan 0.000 0.457 1279 E N 0.000 120.262 120.200 0.103 0.000 2.725 1279 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1279 E CA 0.000 56.461 56.400 0.101 0.000 0.976 1279 E CB 0.000 29.761 29.700 0.102 0.000 0.812 1279 E HN 0.000 nan 8.360 nan 0.000 0.440