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 1oxb_1_B DATA FIRST_RESID 1087 DATA SEQUENCE SVKILVVEDN HVNQEVIKRM LNLEGIENIE LACDGQEAFD KVKELTSKGE DATA SEQUENCE NYNMIFMDVQ MPKVDGLLST KMIRRDLGYT SPIVALTAFA DDSNIKECLE DATA SEQUENCE SGMNGFLSKP IKRPKLKTIL TEFC 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 1087 S HA 0.000 nan 4.470 nan 0.000 0.327 1087 S C 0.000 174.622 174.600 0.037 0.000 1.055 1087 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1087 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1088 V N 3.390 123.333 119.914 0.048 0.000 2.488 1088 V HA 0.547 4.592 4.120 -0.125 0.000 0.277 1088 V C 0.443 176.591 176.094 0.090 0.000 1.046 1088 V CA -0.144 62.198 62.300 0.069 0.000 0.986 1088 V CB 1.214 33.081 31.823 0.074 0.000 0.989 1088 V HN 0.791 nan 8.190 nan 0.000 0.475 1089 K N 5.306 125.778 120.400 0.120 0.000 2.426 1089 K HA 0.690 4.935 4.320 -0.125 0.000 0.254 1089 K C -1.402 175.363 176.600 0.276 0.000 0.936 1089 K CA -0.550 55.842 56.287 0.174 0.000 0.801 1089 K CB 1.437 34.016 32.500 0.131 0.000 1.139 1089 K HN 0.618 nan 8.250 nan 0.000 0.424 1090 I N 4.541 125.268 120.570 0.260 0.000 2.608 1090 I HA 0.316 4.411 4.170 -0.125 0.000 0.295 1090 I C -1.138 174.999 176.117 0.035 0.000 1.049 1090 I CA -1.336 60.083 61.300 0.199 0.000 1.063 1090 I CB 1.923 40.050 38.000 0.212 0.000 1.248 1090 I HN 0.474 nan 8.210 nan 0.000 0.424 1091 L N 7.545 128.600 121.223 -0.281 0.000 2.296 1091 L HA 0.591 4.856 4.340 -0.125 0.000 0.286 1091 L C -0.986 175.785 176.870 -0.165 0.000 1.023 1091 L CA -0.329 54.198 54.840 -0.522 0.000 0.812 1091 L CB 1.631 42.905 42.059 -1.309 0.000 1.223 1091 L HN 0.288 nan 8.230 nan 0.000 0.421 1092 V N 5.982 125.847 119.914 -0.081 0.000 2.384 1092 V HA 0.469 4.514 4.120 -0.125 0.000 0.287 1092 V C -0.521 175.558 176.094 -0.025 0.000 1.020 1092 V CA -0.634 61.670 62.300 0.007 0.000 0.850 1092 V CB 1.749 33.568 31.823 -0.007 0.000 0.987 1092 V HN 0.520 nan 8.190 nan 0.000 0.436 1093 V N 5.243 125.154 119.914 -0.005 0.000 2.293 1093 V HA 0.561 4.606 4.120 -0.125 0.000 0.275 1093 V C -0.173 175.930 176.094 0.015 0.000 1.021 1093 V CA -0.405 61.890 62.300 -0.008 0.000 0.815 1093 V CB 0.865 32.674 31.823 -0.023 0.000 1.025 1093 V HN 0.948 nan 8.190 nan 0.000 0.448 1094 E N 2.529 122.738 120.200 0.015 0.000 2.366 1094 E HA 0.262 4.537 4.350 -0.125 0.000 0.278 1094 E C -0.599 176.017 176.600 0.026 0.000 0.923 1094 E CA -0.599 55.812 56.400 0.019 0.000 0.761 1094 E CB 2.429 32.132 29.700 0.006 0.000 1.231 1094 E HN 0.704 nan 8.360 nan 0.000 0.443 1095 D N 0.614 121.030 120.400 0.027 0.000 2.349 1095 D HA -0.074 4.491 4.640 -0.125 0.000 0.224 1095 D C -0.019 176.303 176.300 0.038 0.000 1.029 1095 D CA 0.355 54.374 54.000 0.031 0.000 0.879 1095 D CB 0.229 41.046 40.800 0.028 0.000 0.906 1095 D HN 0.144 nan 8.370 nan 0.000 0.528 1096 N N 0.336 119.058 118.700 0.037 0.000 2.399 1096 N HA -0.009 4.655 4.740 -0.125 0.000 0.280 1096 N C 0.438 175.987 175.510 0.066 0.000 1.008 1096 N CA -0.413 52.665 53.050 0.046 0.000 0.894 1096 N CB 1.012 39.512 38.487 0.021 0.000 1.273 1096 N HN 0.038 nan 8.380 nan 0.000 0.486 1097 H N 3.031 122.095 119.070 -0.010 0.000 2.422 1097 H HA -0.072 4.430 4.556 -0.090 0.000 0.298 1097 H C 1.119 176.436 175.328 -0.018 0.000 1.098 1097 H CA 1.514 57.554 56.048 -0.013 0.000 1.315 1097 H CB 0.767 30.523 29.762 -0.009 0.000 1.382 1097 H HN 0.307 nan 8.280 nan 0.000 0.523 1098 V N 1.354 121.232 119.914 -0.059 0.000 2.343 1098 V HA -0.287 3.758 4.120 -0.125 0.000 0.247 1098 V C 1.783 177.798 176.094 -0.132 0.000 1.051 1098 V CA 2.240 64.471 62.300 -0.115 0.000 1.036 1098 V CB -0.481 31.315 31.823 -0.045 0.000 0.654 1098 V HN 0.528 nan 8.190 nan 0.000 0.451 1099 N N -0.319 118.328 118.700 -0.089 0.000 2.188 1099 N HA -0.175 4.490 4.740 -0.125 0.000 0.184 1099 N C 1.861 177.301 175.510 -0.118 0.000 1.018 1099 N CA 1.144 54.141 53.050 -0.089 0.000 0.858 1099 N CB -0.207 38.247 38.487 -0.056 0.000 0.989 1099 N HN 0.574 nan 8.380 nan 0.000 0.426 1100 Q N 0.674 120.398 119.800 -0.126 0.000 2.050 1100 Q HA -0.144 4.121 4.340 -0.125 0.000 0.202 1100 Q C 1.623 177.516 176.000 -0.179 0.000 0.980 1100 Q CA 1.134 56.860 55.803 -0.129 0.000 0.840 1100 Q CB -0.150 28.542 28.738 -0.077 0.000 0.898 1100 Q HN 0.523 nan 8.270 nan 0.000 0.424 1101 E N 0.142 120.174 120.200 -0.280 0.000 2.077 1101 E HA -0.161 4.114 4.350 -0.125 0.000 0.193 1101 E C 2.161 178.668 176.600 -0.154 0.000 0.989 1101 E CA 1.319 57.575 56.400 -0.242 0.000 0.800 1101 E CB 0.017 29.538 29.700 -0.299 0.000 0.746 1101 E HN 0.142 nan 8.360 nan 0.000 0.452 1102 V N 1.720 121.548 119.914 -0.144 0.000 2.270 1102 V HA -0.242 3.803 4.120 -0.125 0.000 0.245 1102 V C 2.340 178.358 176.094 -0.127 0.000 1.043 1102 V CA 1.538 63.769 62.300 -0.116 0.000 1.014 1102 V CB -0.342 31.419 31.823 -0.103 0.000 0.645 1102 V HN 0.290 nan 8.190 nan 0.000 0.447 1103 I N -0.070 120.408 120.570 -0.153 0.000 2.226 1103 I HA -0.273 3.822 4.170 -0.125 0.000 0.245 1103 I C 2.603 178.613 176.117 -0.179 0.000 1.100 1103 I CA 1.896 63.075 61.300 -0.203 0.000 1.374 1103 I CB -0.182 37.648 38.000 -0.283 0.000 1.057 1103 I HN 0.293 nan 8.210 nan 0.000 0.413 1104 K N 0.698 121.016 120.400 -0.137 0.000 2.103 1104 K HA -0.288 3.957 4.320 -0.125 0.000 0.207 1104 K C 2.325 178.880 176.600 -0.075 0.000 1.048 1104 K CA 1.669 57.900 56.287 -0.093 0.000 0.930 1104 K CB -0.135 32.322 32.500 -0.072 0.000 0.716 1104 K HN 0.134 nan 8.250 nan 0.000 0.444 1105 R N 0.689 121.141 120.500 -0.081 0.000 2.075 1105 R HA 0.029 4.294 4.340 -0.125 0.000 0.232 1105 R C 2.065 178.328 176.300 -0.062 0.000 1.126 1105 R CA 1.683 57.746 56.100 -0.062 0.000 0.963 1105 R CB -0.266 29.996 30.300 -0.063 0.000 0.858 1105 R HN 0.258 nan 8.270 nan 0.000 0.435 1106 M N -0.225 119.326 119.600 -0.083 0.000 2.229 1106 M HA -0.100 4.304 4.480 -0.125 0.000 0.264 1106 M C 1.936 178.194 176.300 -0.069 0.000 1.063 1106 M CA 1.443 56.696 55.300 -0.079 0.000 1.114 1106 M CB -0.174 32.363 32.600 -0.106 0.000 1.387 1106 M HN 0.150 nan 8.290 nan 0.000 0.420 1107 L N -0.214 120.961 121.223 -0.081 0.000 2.072 1107 L HA -0.174 4.091 4.340 -0.125 0.000 0.205 1107 L C 2.132 178.992 176.870 -0.017 0.000 1.079 1107 L CA 0.735 55.546 54.840 -0.048 0.000 0.752 1107 L CB -0.726 41.300 42.059 -0.055 0.000 0.906 1107 L HN 0.303 nan 8.230 nan 0.000 0.436 1108 N N 0.174 118.861 118.700 -0.022 0.000 2.104 1108 N HA -0.158 4.507 4.740 -0.125 0.000 0.190 1108 N C 1.623 177.128 175.510 -0.008 0.000 1.024 1108 N CA 1.207 54.252 53.050 -0.009 0.000 0.853 1108 N CB -0.316 38.163 38.487 -0.013 0.000 1.008 1108 N HN 0.118 nan 8.380 nan 0.000 0.424 1109 L N 1.295 122.508 121.223 -0.017 0.000 2.465 1109 L HA -0.004 4.261 4.340 -0.125 0.000 0.224 1109 L C 1.721 178.586 176.870 -0.008 0.000 1.145 1109 L CA 1.134 55.965 54.840 -0.014 0.000 0.834 1109 L CB -0.387 41.659 42.059 -0.021 0.000 0.944 1109 L HN 0.072 nan 8.230 nan 0.000 0.451 1110 E N -0.787 119.410 120.200 -0.005 0.000 2.474 1110 E HA 0.210 4.485 4.350 -0.125 0.000 0.194 1110 E C 1.532 178.140 176.600 0.013 0.000 1.041 1110 E CA 0.742 57.145 56.400 0.005 0.000 0.874 1110 E CB 0.448 30.155 29.700 0.011 0.000 0.914 1110 E HN 0.356 nan 8.360 nan 0.000 0.498 1111 G N 1.373 110.180 108.800 0.012 0.000 2.168 1111 G HA2 -0.207 3.678 3.960 -0.125 0.000 0.197 1111 G HA3 -0.207 3.678 3.960 -0.125 0.000 0.197 1111 G C 0.235 175.151 174.900 0.025 0.000 0.997 1111 G CA -0.170 44.940 45.100 0.017 0.000 0.658 1111 G HN 0.184 nan 8.290 nan 0.000 0.513 1112 I N 1.236 121.824 120.570 0.030 0.000 2.312 1112 I HA 0.360 4.454 4.170 -0.125 0.000 0.290 1112 I C 0.964 177.102 176.117 0.036 0.000 1.008 1112 I CA -0.731 60.594 61.300 0.043 0.000 1.226 1112 I CB 1.354 39.393 38.000 0.064 0.000 1.371 1112 I HN -0.065 nan 8.210 nan 0.000 0.468 1113 E N 3.634 123.856 120.200 0.037 0.000 2.307 1113 E HA 0.011 4.286 4.350 -0.125 0.000 0.195 1113 E C 0.480 177.106 176.600 0.043 0.000 0.975 1113 E CA 0.387 56.807 56.400 0.033 0.000 0.878 1113 E CB 0.224 29.940 29.700 0.027 0.000 0.845 1113 E HN 0.581 nan 8.360 nan 0.000 0.488 1114 N N 1.282 120.016 118.700 0.057 0.000 2.968 1114 N HA 0.145 4.810 4.740 -0.125 0.000 0.271 1114 N C -0.844 174.726 175.510 0.099 0.000 1.174 1114 N CA -0.094 53.000 53.050 0.073 0.000 1.096 1114 N CB 0.003 38.535 38.487 0.075 0.000 1.403 1114 N HN -0.058 nan 8.380 nan 0.000 0.522 1115 I N 1.157 121.776 120.570 0.080 0.000 2.404 1115 I HA 0.290 4.385 4.170 -0.125 0.000 0.293 1115 I C 0.028 176.191 176.117 0.078 0.000 0.992 1115 I CA -0.658 60.688 61.300 0.078 0.000 1.149 1115 I CB 1.910 39.935 38.000 0.042 0.000 1.315 1115 I HN 0.302 nan 8.210 nan 0.000 0.446 1116 E N 5.568 125.814 120.200 0.076 0.000 2.227 1116 E HA 0.712 4.987 4.350 -0.125 0.000 0.268 1116 E C -1.467 175.136 176.600 0.005 0.000 0.907 1116 E CA -0.687 55.757 56.400 0.072 0.000 0.786 1116 E CB 2.120 31.924 29.700 0.173 0.000 1.191 1116 E HN 0.416 nan 8.360 nan 0.000 0.411 1117 L N 1.485 122.720 121.223 0.021 0.000 2.333 1117 L HA 0.914 5.179 4.340 -0.125 0.000 0.269 1117 L C -0.602 176.274 176.870 0.009 0.000 1.010 1117 L CA -0.952 53.895 54.840 0.011 0.000 0.818 1117 L CB 1.934 44.022 42.059 0.048 0.000 1.306 1117 L HN 0.570 nan 8.230 nan 0.000 0.430 1118 A N 0.038 122.858 122.820 0.001 0.000 2.572 1118 A HA 0.545 4.790 4.320 -0.125 0.000 0.295 1118 A C -0.312 177.282 177.584 0.016 0.000 1.072 1118 A CA -0.464 51.577 52.037 0.006 0.000 0.691 1118 A CB 1.547 20.540 19.000 -0.013 0.000 1.291 1118 A HN 0.812 nan 8.150 nan 0.000 0.404 1119 C N 0.337 119.649 119.300 0.021 0.000 2.926 1119 C HA 0.420 4.805 4.460 -0.125 0.000 0.272 1119 C C 0.391 175.394 174.990 0.021 0.000 1.249 1119 C CA 0.654 59.687 59.018 0.024 0.000 1.691 1119 C CB -1.492 26.262 27.740 0.023 0.000 1.983 1119 C HN 0.940 nan 8.230 nan 0.000 0.615 1120 D N -2.539 117.873 120.400 0.020 0.000 2.665 1120 D HA 0.383 4.947 4.640 -0.125 0.000 0.287 1120 D C 0.936 177.250 176.300 0.024 0.000 1.266 1120 D CA 0.065 54.077 54.000 0.020 0.000 0.830 1120 D CB 0.345 41.155 40.800 0.017 0.000 1.356 1120 D HN -0.123 nan 8.370 nan 0.000 0.437 1121 G N -0.744 108.071 108.800 0.024 0.000 2.440 1121 G HA2 -0.317 3.568 3.960 -0.125 0.000 0.218 1121 G HA3 -0.317 3.568 3.960 -0.125 0.000 0.218 1121 G C 1.264 176.201 174.900 0.063 0.000 1.154 1121 G CA 1.432 46.553 45.100 0.036 0.000 0.767 1121 G HN 0.497 nan 8.290 nan 0.000 0.552 1122 Q N 0.565 120.389 119.800 0.039 0.000 2.079 1122 Q HA -0.055 4.210 4.340 -0.125 0.000 0.200 1122 Q C 2.315 178.380 176.000 0.108 0.000 0.974 1122 Q CA 2.070 57.901 55.803 0.048 0.000 0.840 1122 Q CB -0.477 28.261 28.738 0.000 0.000 0.898 1122 Q HN 0.648 nan 8.270 nan 0.000 0.430 1123 E N -1.067 119.175 120.200 0.070 0.000 2.110 1123 E HA -0.187 4.088 4.350 -0.125 0.000 0.193 1123 E C 1.645 178.290 176.600 0.075 0.000 0.988 1123 E CA 1.014 57.454 56.400 0.068 0.000 0.804 1123 E CB -0.198 29.526 29.700 0.040 0.000 0.745 1123 E HN 0.461 nan 8.360 nan 0.000 0.458 1124 A N 0.464 123.321 122.820 0.063 0.000 1.897 1124 A HA -0.135 4.110 4.320 -0.125 0.000 0.215 1124 A C 1.953 179.570 177.584 0.054 0.000 1.181 1124 A CA 1.013 53.063 52.037 0.022 0.000 0.620 1124 A CB -0.817 18.174 19.000 -0.015 0.000 0.821 1124 A HN 0.502 nan 8.150 nan 0.000 0.443 1125 F N 1.513 121.445 119.950 -0.030 0.000 2.095 1125 F HA -0.239 4.212 4.527 -0.127 0.000 0.298 1125 F C 1.824 177.623 175.800 -0.001 0.000 1.104 1125 F CA 2.271 60.258 58.000 -0.022 0.000 1.232 1125 F CB -0.122 38.869 39.000 -0.014 0.000 0.987 1125 F HN 0.261 nan 8.300 nan 0.000 0.475 1126 D N 0.468 121.002 120.400 0.224 0.000 2.097 1126 D HA -0.156 4.409 4.640 -0.125 0.000 0.197 1126 D C 2.161 178.476 176.300 0.025 0.000 0.984 1126 D CA 1.146 55.220 54.000 0.124 0.000 0.826 1126 D CB -0.351 40.542 40.800 0.155 0.000 0.973 1126 D HN 0.315 nan 8.370 nan 0.000 0.460 1127 K N 0.813 121.248 120.400 0.058 0.000 2.103 1127 K HA -0.081 4.164 4.320 -0.125 0.000 0.207 1127 K C 2.268 178.929 176.600 0.101 0.000 1.048 1127 K CA 0.489 56.839 56.287 0.106 0.000 0.930 1127 K CB -0.525 32.076 32.500 0.170 0.000 0.716 1127 K HN 0.137 nan 8.250 nan 0.000 0.444 1128 V N 1.682 121.609 119.914 0.023 0.000 2.407 1128 V HA -0.155 3.890 4.120 -0.125 0.000 0.245 1128 V C 2.549 178.525 176.094 -0.196 0.000 1.041 1128 V CA 1.430 63.685 62.300 -0.074 0.000 1.040 1128 V CB -0.403 31.283 31.823 -0.230 0.000 0.671 1128 V HN 0.336 nan 8.190 nan 0.000 0.455 1129 K N 0.586 120.793 120.400 -0.322 0.000 2.103 1129 K HA -0.278 3.967 4.320 -0.125 0.000 0.207 1129 K C 2.162 178.683 176.600 -0.132 0.000 1.048 1129 K CA 2.095 58.206 56.287 -0.294 0.000 0.930 1129 K CB -0.095 32.210 32.500 -0.325 0.000 0.716 1129 K HN 0.667 nan 8.250 nan 0.000 0.444 1130 E N 0.406 120.551 120.200 -0.092 0.000 2.031 1130 E HA -0.206 4.069 4.350 -0.125 0.000 0.193 1130 E C 1.745 178.298 176.600 -0.080 0.000 0.994 1130 E CA 1.139 57.504 56.400 -0.058 0.000 0.800 1130 E CB -0.096 29.586 29.700 -0.031 0.000 0.752 1130 E HN 0.213 nan 8.360 nan 0.000 0.447 1131 L N 1.016 122.165 121.223 -0.122 0.000 2.549 1131 L HA -0.042 4.223 4.340 -0.125 0.000 0.229 1131 L C 2.263 179.069 176.870 -0.107 0.000 1.158 1131 L CA 1.395 56.137 54.840 -0.162 0.000 0.842 1131 L CB -0.525 41.331 42.059 -0.339 0.000 0.952 1131 L HN 0.212 nan 8.230 nan 0.000 0.452 1132 T N -2.527 111.978 114.554 -0.081 0.000 3.100 1132 T HA 0.024 4.299 4.350 -0.125 0.000 0.253 1132 T C 1.825 176.501 174.700 -0.041 0.000 1.118 1132 T CA 0.887 62.958 62.100 -0.047 0.000 1.058 1132 T CB 0.128 68.967 68.868 -0.048 0.000 0.953 1132 T HN 0.283 nan 8.240 nan 0.000 0.515 1133 S N -0.164 115.508 115.700 -0.046 0.000 2.497 1133 S HA 0.255 4.650 4.470 -0.125 0.000 0.218 1133 S C 1.925 176.505 174.600 -0.033 0.000 1.023 1133 S CA 0.395 58.575 58.200 -0.032 0.000 0.913 1133 S CB 0.346 63.530 63.200 -0.027 0.000 0.800 1133 S HN 0.639 nan 8.310 nan 0.000 0.505 1134 K N 1.266 121.638 120.400 -0.045 0.000 2.890 1134 K HA 0.686 4.931 4.320 -0.125 0.000 0.187 1134 K C 1.471 178.045 176.600 -0.043 0.000 1.103 1134 K CA 0.659 56.920 56.287 -0.044 0.000 1.284 1134 K CB -1.293 31.173 32.500 -0.056 0.000 1.754 1134 K HN 0.311 nan 8.250 nan 0.000 0.471 1135 G N -2.101 106.666 108.800 -0.055 0.000 4.213 1135 G HA2 0.310 4.195 3.960 -0.125 0.000 0.206 1135 G HA3 0.310 4.195 3.960 -0.125 0.000 0.206 1135 G C 0.642 175.505 174.900 -0.062 0.000 1.421 1135 G CA 0.960 46.032 45.100 -0.047 0.000 0.997 1135 G HN 0.928 nan 8.290 nan 0.000 0.456 1136 E N 1.774 121.931 120.200 -0.072 0.000 1.909 1136 E HA 0.382 4.657 4.350 -0.125 0.000 0.253 1136 E C 0.140 176.640 176.600 -0.167 0.000 1.268 1136 E CA -0.220 56.127 56.400 -0.088 0.000 0.999 1136 E CB -0.615 29.040 29.700 -0.075 0.000 1.072 1136 E HN 0.382 nan 8.360 nan 0.000 0.428 1137 N N 0.414 119.031 118.700 -0.138 0.000 2.447 1137 N HA 0.331 4.996 4.740 -0.125 0.000 0.271 1137 N C -0.808 174.617 175.510 -0.142 0.000 1.226 1137 N CA -0.626 52.306 53.050 -0.196 0.000 0.980 1137 N CB 0.430 38.914 38.487 -0.004 0.000 1.206 1137 N HN 0.380 nan 8.380 nan 0.000 0.558 1138 Y N 1.036 121.429 120.300 0.156 0.000 2.442 1138 Y HA 0.131 4.609 4.550 -0.119 0.000 0.330 1138 Y C 1.779 177.791 175.900 0.188 0.000 1.129 1138 Y CA 0.014 58.201 58.100 0.145 0.000 1.365 1138 Y CB 0.057 38.569 38.460 0.087 0.000 1.233 1138 Y HN 0.499 nan 8.280 nan 0.000 0.529 1139 N N 2.066 120.924 118.700 0.263 0.000 2.331 1139 N HA -0.014 4.651 4.740 -0.125 0.000 0.180 1139 N C -0.205 175.390 175.510 0.143 0.000 1.019 1139 N CA 0.908 54.050 53.050 0.152 0.000 0.881 1139 N CB 0.206 38.759 38.487 0.110 0.000 0.972 1139 N HN 0.519 nan 8.380 nan 0.000 0.435 1140 M N 0.377 120.072 119.600 0.158 0.000 2.578 1140 M HA 0.435 4.840 4.480 -0.125 0.000 0.276 1140 M C -1.766 174.494 176.300 -0.066 0.000 1.245 1140 M CA -0.470 54.831 55.300 0.002 0.000 0.871 1140 M CB 3.235 35.729 32.600 -0.176 0.000 1.722 1140 M HN -0.183 nan 8.290 nan 0.000 0.473 1141 I N 1.173 121.616 120.570 -0.213 0.000 2.533 1141 I HA 0.461 4.556 4.170 -0.125 0.000 0.290 1141 I C -1.557 174.353 176.117 -0.345 0.000 1.056 1141 I CA -0.431 60.723 61.300 -0.243 0.000 1.057 1141 I CB 1.968 39.835 38.000 -0.222 0.000 1.240 1141 I HN 0.457 nan 8.210 nan 0.000 0.423 1142 F N 6.375 126.266 119.950 -0.098 0.000 2.411 1142 F HA 0.617 5.117 4.527 -0.046 0.000 0.352 1142 F C 0.044 175.801 175.800 -0.072 0.000 1.123 1142 F CA -0.493 57.464 58.000 -0.072 0.000 1.044 1142 F CB 1.790 40.753 39.000 -0.061 0.000 1.135 1142 F HN 0.332 nan 8.300 nan 0.000 0.461 1143 M N 3.516 123.180 119.600 0.107 0.000 2.267 1143 M HA 0.393 4.798 4.480 -0.125 0.000 0.289 1143 M C -1.362 174.976 176.300 0.064 0.000 1.043 1143 M CA -0.540 54.792 55.300 0.054 0.000 0.928 1143 M CB 1.278 33.882 32.600 0.006 0.000 1.613 1143 M HN 0.317 nan 8.290 nan 0.000 0.450 1144 D N 3.209 123.641 120.400 0.054 0.000 2.455 1144 D HA 0.049 4.614 4.640 -0.125 0.000 0.241 1144 D C 1.010 177.346 176.300 0.060 0.000 1.138 1144 D CA 0.139 54.173 54.000 0.058 0.000 0.877 1144 D CB 1.530 42.358 40.800 0.046 0.000 1.187 1144 D HN 0.508 nan 8.370 nan 0.000 0.451 1145 V N 2.529 122.489 119.914 0.077 0.000 2.307 1145 V HA -0.182 3.863 4.120 -0.125 0.000 0.245 1145 V C 1.269 177.401 176.094 0.063 0.000 1.045 1145 V CA 1.448 63.792 62.300 0.074 0.000 1.024 1145 V CB -0.325 31.558 31.823 0.100 0.000 0.651 1145 V HN 0.581 nan 8.190 nan 0.000 0.449 1146 Q N 0.374 120.221 119.800 0.077 0.000 2.314 1146 Q HA 0.628 4.892 4.340 -0.125 0.000 0.259 1146 Q C -1.025 175.006 176.000 0.051 0.000 0.951 1146 Q CA -0.122 55.720 55.803 0.065 0.000 0.909 1146 Q CB 0.992 29.784 28.738 0.090 0.000 1.236 1146 Q HN 0.474 nan 8.270 nan 0.000 0.444 1147 M N 4.806 124.428 119.600 0.036 0.000 2.465 1147 M HA 0.465 4.870 4.480 -0.125 0.000 0.284 1147 M C -2.509 173.803 176.300 0.020 0.000 1.212 1147 M CA -1.978 53.339 55.300 0.029 0.000 0.910 1147 M CB 2.573 35.188 32.600 0.026 0.000 1.725 1147 M HN 0.548 nan 8.290 nan 0.000 0.477 1148 P HA 0.182 nan 4.420 nan 0.000 0.272 1148 P C -0.145 177.159 177.300 0.006 0.000 1.240 1148 P CA 0.142 63.248 63.100 0.011 0.000 0.791 1148 P CB 1.498 33.205 31.700 0.011 0.000 0.978 1149 K N -0.773 119.627 120.400 0.000 0.000 11.093 1149 K HA -0.196 4.049 4.320 -0.125 0.000 0.522 1149 K C -0.750 175.844 176.600 -0.011 0.000 0.412 1149 K CA 1.834 58.117 56.287 -0.006 0.000 1.899 1149 K CB -1.604 30.895 32.500 -0.003 0.000 0.786 1149 K HN 0.267 nan 8.250 nan 0.000 1.241 1150 V N 2.875 122.785 119.914 -0.006 0.000 2.443 1150 V HA 0.224 4.269 4.120 -0.125 0.000 0.293 1150 V C -0.438 175.659 176.094 0.005 0.000 1.021 1150 V CA -0.265 62.030 62.300 -0.008 0.000 0.848 1150 V CB 1.269 33.083 31.823 -0.015 0.000 0.998 1150 V HN 0.611 nan 8.190 nan 0.000 0.424 1151 D N 3.952 124.356 120.400 0.006 0.000 2.414 1151 D HA 0.224 4.789 4.640 -0.125 0.000 0.251 1151 D C 1.504 177.816 176.300 0.019 0.000 1.252 1151 D CA 0.272 54.281 54.000 0.015 0.000 0.999 1151 D CB 1.090 41.899 40.800 0.014 0.000 1.093 1151 D HN 0.434 nan 8.370 nan 0.000 0.515 1152 G N -0.703 108.112 108.800 0.026 0.000 2.422 1152 G HA2 -0.171 3.714 3.960 -0.125 0.000 0.218 1152 G HA3 -0.171 3.714 3.960 -0.125 0.000 0.218 1152 G C 1.646 176.560 174.900 0.025 0.000 1.146 1152 G CA 0.797 45.914 45.100 0.027 0.000 0.769 1152 G HN 0.470 nan 8.290 nan 0.000 0.547 1153 L N -0.435 120.802 121.223 0.022 0.000 2.072 1153 L HA 0.054 4.319 4.340 -0.125 0.000 0.205 1153 L C 2.648 179.529 176.870 0.019 0.000 1.079 1153 L CA 0.441 55.292 54.840 0.019 0.000 0.752 1153 L CB -0.545 41.522 42.059 0.013 0.000 0.906 1153 L HN 0.209 nan 8.230 nan 0.000 0.436 1154 L N -0.611 120.620 121.223 0.014 0.000 2.093 1154 L HA -0.160 4.105 4.340 -0.125 0.000 0.208 1154 L C 2.710 179.595 176.870 0.025 0.000 1.085 1154 L CA 1.773 56.618 54.840 0.009 0.000 0.755 1154 L CB -0.562 41.493 42.059 -0.007 0.000 0.904 1154 L HN 0.170 nan 8.230 nan 0.000 0.435 1155 S N -1.425 114.295 115.700 0.033 0.000 2.353 1155 S HA -0.225 4.170 4.470 -0.125 0.000 0.222 1155 S C 1.955 176.603 174.600 0.080 0.000 1.035 1155 S CA 2.018 60.256 58.200 0.064 0.000 1.025 1155 S CB -0.543 62.686 63.200 0.047 0.000 0.902 1155 S HN 0.661 nan 8.310 nan 0.000 0.440 1156 T N 2.297 116.880 114.554 0.047 0.000 2.665 1156 T HA -0.127 4.148 4.350 -0.125 0.000 0.268 1156 T C 1.798 176.540 174.700 0.070 0.000 1.035 1156 T CA 1.713 63.841 62.100 0.047 0.000 1.151 1156 T CB -0.359 68.528 68.868 0.031 0.000 0.862 1156 T HN 0.486 nan 8.240 nan 0.000 0.438 1157 K N 0.554 120.990 120.400 0.060 0.000 2.044 1157 K HA -0.079 4.166 4.320 -0.125 0.000 0.210 1157 K C 2.389 179.047 176.600 0.097 0.000 1.049 1157 K CA 1.563 57.887 56.287 0.062 0.000 0.927 1157 K CB -0.307 32.216 32.500 0.038 0.000 0.713 1157 K HN 0.343 nan 8.250 nan 0.000 0.443 1158 M N 0.481 120.157 119.600 0.127 0.000 2.086 1158 M HA -0.152 4.253 4.480 -0.125 0.000 0.261 1158 M C 2.198 178.704 176.300 0.344 0.000 1.067 1158 M CA 1.578 57.018 55.300 0.233 0.000 1.116 1158 M CB -0.328 32.394 32.600 0.202 0.000 1.348 1158 M HN 0.106 nan 8.290 nan 0.000 0.407 1159 I N -0.538 120.186 120.570 0.256 0.000 2.226 1159 I HA -0.291 3.804 4.170 -0.125 0.000 0.245 1159 I C 2.646 178.835 176.117 0.120 0.000 1.100 1159 I CA 1.059 62.416 61.300 0.096 0.000 1.374 1159 I CB -0.509 37.483 38.000 -0.013 0.000 1.057 1159 I HN 0.292 nan 8.210 nan 0.000 0.413 1160 R N 0.912 121.488 120.500 0.128 0.000 2.055 1160 R HA -0.037 4.228 4.340 -0.125 0.000 0.228 1160 R C 2.385 178.744 176.300 0.099 0.000 1.143 1160 R CA 1.300 57.469 56.100 0.116 0.000 0.945 1160 R CB -0.708 29.645 30.300 0.089 0.000 0.841 1160 R HN 0.384 nan 8.270 nan 0.000 0.429 1161 R N 0.746 121.305 120.500 0.098 0.000 2.078 1161 R HA -0.088 4.177 4.340 -0.125 0.000 0.224 1161 R C 1.959 178.320 176.300 0.102 0.000 1.149 1161 R CA 1.660 57.811 56.100 0.086 0.000 0.916 1161 R CB -0.476 29.869 30.300 0.074 0.000 0.821 1161 R HN 0.199 nan 8.270 nan 0.000 0.434 1162 D N 0.342 120.833 120.400 0.151 0.000 2.149 1162 D HA -0.099 4.466 4.640 -0.125 0.000 0.198 1162 D C 0.536 176.917 176.300 0.135 0.000 0.990 1162 D CA 1.181 55.290 54.000 0.181 0.000 0.839 1162 D CB -0.092 40.901 40.800 0.322 0.000 0.948 1162 D HN -0.043 nan 8.370 nan 0.000 0.460 1163 L N -1.135 120.146 121.223 0.097 0.000 2.335 1163 L HA 0.538 4.802 4.340 -0.125 0.000 0.268 1163 L C 1.536 178.443 176.870 0.061 0.000 1.016 1163 L CA -0.509 54.343 54.840 0.020 0.000 0.805 1163 L CB 1.183 43.185 42.059 -0.094 0.000 1.311 1163 L HN -0.091 nan 8.230 nan 0.000 0.456 1164 G N -1.105 107.731 108.800 0.060 0.000 3.936 1164 G HA2 0.039 3.924 3.960 -0.125 0.000 0.296 1164 G HA3 0.039 3.924 3.960 -0.125 0.000 0.296 1164 G C -0.369 174.576 174.900 0.076 0.000 1.121 1164 G CA -0.126 45.009 45.100 0.059 0.000 0.899 1164 G HN 0.414 nan 8.290 nan 0.000 0.542 1165 Y N 2.437 122.725 120.300 -0.020 0.000 2.745 1165 Y HA 0.166 4.640 4.550 -0.126 0.000 0.335 1165 Y C 1.721 177.616 175.900 -0.009 0.000 1.212 1165 Y CA 1.132 59.222 58.100 -0.017 0.000 1.535 1165 Y CB 1.019 39.468 38.460 -0.018 0.000 1.220 1165 Y HN 0.152 nan 8.280 nan 0.000 0.531 1166 T N -0.062 114.262 114.554 -0.382 0.000 3.044 1166 T HA 0.251 4.526 4.350 -0.125 0.000 0.260 1166 T C 0.500 174.972 174.700 -0.380 0.000 1.019 1166 T CA -0.227 61.715 62.100 -0.264 0.000 0.921 1166 T CB -0.005 68.765 68.868 -0.165 0.000 1.053 1166 T HN 0.397 nan 8.240 nan 0.000 0.533 1167 S N 3.215 118.398 115.700 -0.862 0.000 2.632 1167 S HA 0.456 4.851 4.470 -0.125 0.000 0.267 1167 S C -2.538 171.952 174.600 -0.183 0.000 1.276 1167 S CA -0.943 56.914 58.200 -0.570 0.000 0.998 1167 S CB 0.660 63.435 63.200 -0.709 0.000 0.953 1167 S HN 0.227 nan 8.310 nan 0.000 0.547 1168 P HA 0.187 nan 4.420 nan 0.000 0.264 1168 P C -1.022 176.211 177.300 -0.113 0.000 1.193 1168 P CA 0.446 63.471 63.100 -0.125 0.000 0.763 1168 P CB 0.113 31.719 31.700 -0.156 0.000 0.810 1169 I N 3.055 123.512 120.570 -0.189 0.000 2.447 1169 I HA 0.274 4.369 4.170 -0.125 0.000 0.287 1169 I C -0.536 175.412 176.117 -0.281 0.000 1.023 1169 I CA -1.015 60.177 61.300 -0.180 0.000 1.083 1169 I CB 2.128 40.095 38.000 -0.055 0.000 1.245 1169 I HN -0.044 nan 8.210 nan 0.000 0.434 1170 V N 5.441 125.161 119.914 -0.323 0.000 2.398 1170 V HA 0.564 4.609 4.120 -0.125 0.000 0.286 1170 V C 0.488 176.565 176.094 -0.028 0.000 1.026 1170 V CA -0.588 61.573 62.300 -0.232 0.000 0.868 1170 V CB 1.589 33.224 31.823 -0.313 0.000 0.982 1170 V HN 0.825 nan 8.190 nan 0.000 0.443 1171 A N 6.518 129.364 122.820 0.043 0.000 2.363 1171 A HA 0.785 5.030 4.320 -0.125 0.000 0.270 1171 A C -0.510 177.163 177.584 0.149 0.000 1.121 1171 A CA -0.317 51.781 52.037 0.101 0.000 0.800 1171 A CB 0.217 19.288 19.000 0.119 0.000 1.052 1171 A HN 0.817 nan 8.150 nan 0.000 0.493 1172 L N 2.222 123.523 121.223 0.129 0.000 2.325 1172 L HA 0.724 4.989 4.340 -0.125 0.000 0.281 1172 L C 0.115 177.051 176.870 0.110 0.000 1.004 1172 L CA -0.287 54.623 54.840 0.117 0.000 0.823 1172 L CB 1.747 43.858 42.059 0.087 0.000 1.236 1172 L HN 0.779 nan 8.230 nan 0.000 0.415 1173 T N 0.632 115.258 114.554 0.119 0.000 2.830 1173 T HA 0.537 4.812 4.350 -0.125 0.000 0.322 1173 T C 0.154 174.879 174.700 0.042 0.000 1.501 1173 T CA 0.387 62.551 62.100 0.107 0.000 1.036 1173 T CB 1.845 70.826 68.868 0.188 0.000 1.379 1173 T HN 0.571 nan 8.240 nan 0.000 0.493 1174 A N 1.725 124.481 122.820 -0.106 0.000 2.147 1174 A HA 0.408 4.653 4.320 -0.125 0.000 0.211 1174 A C 0.171 177.588 177.584 -0.279 0.000 1.160 1174 A CA 0.190 52.087 52.037 -0.233 0.000 0.781 1174 A CB -0.264 18.500 19.000 -0.393 0.000 0.842 1174 A HN 0.583 nan 8.150 nan 0.000 0.475 1175 F N 0.589 120.566 119.950 0.045 0.000 2.464 1175 F HA 0.454 4.907 4.527 -0.122 0.000 0.353 1175 F C 1.088 176.906 175.800 0.031 0.000 1.191 1175 F CA -0.014 58.004 58.000 0.029 0.000 1.147 1175 F CB 0.674 39.684 39.000 0.017 0.000 1.294 1175 F HN 0.151 nan 8.300 nan 0.000 0.583 1176 A N 1.720 124.626 122.820 0.143 0.000 2.713 1176 A HA 0.419 4.664 4.320 -0.125 0.000 0.296 1176 A C 0.629 178.228 177.584 0.024 0.000 1.255 1176 A CA 0.096 52.189 52.037 0.093 0.000 0.955 1176 A CB -1.269 17.829 19.000 0.163 0.000 1.149 1176 A HN 0.651 nan 8.150 nan 0.000 0.538 1177 D N -0.354 120.069 120.400 0.039 0.000 2.357 1177 D HA 0.265 4.830 4.640 -0.125 0.000 0.242 1177 D C 0.474 176.739 176.300 -0.058 0.000 1.153 1177 D CA 0.077 54.080 54.000 0.006 0.000 0.918 1177 D CB 0.285 41.102 40.800 0.028 0.000 1.181 1177 D HN 0.239 nan 8.370 nan 0.000 0.435 1178 D N -0.377 119.986 120.400 -0.062 0.000 2.158 1178 D HA -0.162 4.402 4.640 -0.125 0.000 0.197 1178 D C 2.301 178.550 176.300 -0.085 0.000 0.995 1178 D CA 1.885 55.830 54.000 -0.092 0.000 0.846 1178 D CB -0.323 40.445 40.800 -0.054 0.000 0.941 1178 D HN 0.380 nan 8.370 nan 0.000 0.456 1179 S N 0.226 115.895 115.700 -0.051 0.000 2.359 1179 S HA -0.203 4.192 4.470 -0.125 0.000 0.224 1179 S C 1.685 176.256 174.600 -0.049 0.000 1.035 1179 S CA 1.746 59.920 58.200 -0.042 0.000 1.018 1179 S CB -0.261 62.923 63.200 -0.028 0.000 0.876 1179 S HN 0.240 nan 8.310 nan 0.000 0.448 1180 N N 1.090 119.764 118.700 -0.042 0.000 2.120 1180 N HA 0.023 4.688 4.740 -0.125 0.000 0.188 1180 N C 1.735 177.203 175.510 -0.069 0.000 1.024 1180 N CA 1.732 54.766 53.050 -0.028 0.000 0.852 1180 N CB -0.345 38.163 38.487 0.037 0.000 1.003 1180 N HN 0.412 nan 8.380 nan 0.000 0.424 1181 I N 0.958 121.430 120.570 -0.164 0.000 2.286 1181 I HA -0.243 3.852 4.170 -0.125 0.000 0.248 1181 I C 1.933 177.959 176.117 -0.152 0.000 1.115 1181 I CA 1.178 62.312 61.300 -0.277 0.000 1.392 1181 I CB -0.142 37.486 38.000 -0.620 0.000 1.065 1181 I HN 0.135 nan 8.210 nan 0.000 0.418 1182 K N 0.343 120.678 120.400 -0.110 0.000 2.148 1182 K HA -0.207 4.037 4.320 -0.125 0.000 0.204 1182 K C 2.030 178.609 176.600 -0.036 0.000 1.050 1182 K CA 1.151 57.403 56.287 -0.060 0.000 0.942 1182 K CB -0.124 32.347 32.500 -0.048 0.000 0.724 1182 K HN 0.326 nan 8.250 nan 0.000 0.446 1183 E N 0.487 120.666 120.200 -0.035 0.000 2.106 1183 E HA -0.185 4.090 4.350 -0.125 0.000 0.192 1183 E C 1.889 178.484 176.600 -0.009 0.000 0.984 1183 E CA 1.081 57.469 56.400 -0.020 0.000 0.806 1183 E CB 0.065 29.752 29.700 -0.022 0.000 0.750 1183 E HN 0.316 nan 8.360 nan 0.000 0.458 1184 C N 0.172 119.468 119.300 -0.007 0.000 2.432 1184 C HA -0.108 4.277 4.460 -0.125 0.000 0.277 1184 C C 2.534 177.531 174.990 0.012 0.000 1.249 1184 C CA 0.246 59.272 59.018 0.013 0.000 1.725 1184 C CB -0.911 26.850 27.740 0.035 0.000 2.028 1184 C HN 0.413 nan 8.230 nan 0.000 0.477 1185 L N 0.853 122.080 121.223 0.007 0.000 2.046 1185 L HA -0.122 4.143 4.340 -0.125 0.000 0.208 1185 L C 2.545 179.422 176.870 0.011 0.000 1.077 1185 L CA 1.684 56.533 54.840 0.015 0.000 0.747 1185 L CB -0.839 41.233 42.059 0.021 0.000 0.896 1185 L HN 0.375 nan 8.230 nan 0.000 0.432 1186 E N -0.801 119.401 120.200 0.004 0.000 2.267 1186 E HA -0.160 4.115 4.350 -0.125 0.000 0.197 1186 E C 1.712 178.317 176.600 0.008 0.000 0.998 1186 E CA 1.252 57.655 56.400 0.005 0.000 0.830 1186 E CB -0.070 29.629 29.700 -0.002 0.000 0.751 1186 E HN 0.424 nan 8.360 nan 0.000 0.491 1187 S N -0.955 114.750 115.700 0.009 0.000 2.605 1187 S HA 0.197 4.592 4.470 -0.125 0.000 0.217 1187 S C 1.122 175.734 174.600 0.019 0.000 0.958 1187 S CA 0.469 58.677 58.200 0.013 0.000 0.919 1187 S CB 1.029 64.236 63.200 0.013 0.000 0.780 1187 S HN 0.468 nan 8.310 nan 0.000 0.507 1188 G N 1.666 110.477 108.800 0.018 0.000 2.144 1188 G HA2 -0.206 3.679 3.960 -0.125 0.000 0.218 1188 G HA3 -0.206 3.679 3.960 -0.125 0.000 0.218 1188 G C -0.065 174.841 174.900 0.010 0.000 0.988 1188 G CA -0.376 44.736 45.100 0.021 0.000 0.659 1188 G HN 0.428 nan 8.290 nan 0.000 0.522 1189 M N 0.552 120.153 119.600 0.001 0.000 2.209 1189 M HA 0.358 4.762 4.480 -0.125 0.000 0.355 1189 M C 1.162 177.432 176.300 -0.050 0.000 1.171 1189 M CA -0.575 54.708 55.300 -0.029 0.000 1.069 1189 M CB 1.095 33.689 32.600 -0.010 0.000 1.622 1189 M HN 0.109 nan 8.290 nan 0.000 0.459 1190 N N 1.147 119.757 118.700 -0.150 0.000 2.171 1190 N HA 0.050 4.715 4.740 -0.125 0.000 0.184 1190 N C 0.803 176.200 175.510 -0.188 0.000 1.021 1190 N CA 0.853 53.783 53.050 -0.199 0.000 0.854 1190 N CB 0.102 38.317 38.487 -0.454 0.000 0.994 1190 N HN 0.784 nan 8.380 nan 0.000 0.426 1191 G N -1.238 107.357 108.800 -0.342 0.000 3.015 1191 G HA2 0.616 4.501 3.960 -0.125 0.000 0.281 1191 G HA3 0.616 4.501 3.960 -0.125 0.000 0.281 1191 G C -1.598 173.388 174.900 0.143 0.000 1.386 1191 G CA -0.735 44.335 45.100 -0.050 0.000 0.959 1191 G HN 0.149 nan 8.290 nan 0.000 0.522 1192 F N -1.370 118.606 119.950 0.043 0.000 2.619 1192 F HA 0.833 5.289 4.527 -0.118 0.000 0.308 1192 F C -1.838 174.019 175.800 0.096 0.000 1.097 1192 F CA -1.687 56.348 58.000 0.057 0.000 0.953 1192 F CB 1.448 40.481 39.000 0.055 0.000 1.287 1192 F HN 0.446 nan 8.300 nan 0.000 0.446 1193 L N 3.076 124.203 121.223 -0.160 0.000 2.408 1193 L HA 0.623 4.887 4.340 -0.125 0.000 0.268 1193 L C -0.424 176.444 176.870 -0.003 0.000 0.986 1193 L CA -0.954 53.757 54.840 -0.214 0.000 0.820 1193 L CB 2.705 44.735 42.059 -0.048 0.000 1.303 1193 L HN 0.937 nan 8.230 nan 0.000 0.411 1194 S N 1.629 117.328 115.700 -0.000 0.000 2.610 1194 S HA 0.549 4.944 4.470 -0.125 0.000 0.273 1194 S C -0.546 174.059 174.600 0.009 0.000 1.274 1194 S CA -0.981 57.265 58.200 0.077 0.000 1.023 1194 S CB 1.599 64.863 63.200 0.106 0.000 0.962 1194 S HN 0.461 nan 8.310 nan 0.000 0.523 1195 K N 1.591 121.988 120.400 -0.006 0.000 2.156 1195 K HA 0.497 4.742 4.320 -0.125 0.000 0.254 1195 K C -2.613 173.957 176.600 -0.051 0.000 0.950 1195 K CA -2.083 54.183 56.287 -0.035 0.000 0.849 1195 K CB 0.686 33.163 32.500 -0.039 0.000 1.100 1195 K HN 0.491 nan 8.250 nan 0.000 0.434 1196 P HA 0.046 nan 4.420 nan 0.000 0.271 1196 P C -0.394 176.878 177.300 -0.047 0.000 1.220 1196 P CA -0.503 62.568 63.100 -0.048 0.000 0.768 1196 P CB 0.298 31.970 31.700 -0.047 0.000 0.848 1197 I N 1.101 121.638 120.570 -0.056 0.000 2.710 1197 I HA 0.191 4.286 4.170 -0.125 0.000 0.286 1197 I C -0.107 175.971 176.117 -0.065 0.000 1.181 1197 I CA 0.089 61.351 61.300 -0.065 0.000 1.430 1197 I CB 0.121 38.067 38.000 -0.090 0.000 1.367 1197 I HN 0.067 nan 8.210 nan 0.000 0.577 1198 K N 5.036 125.401 120.400 -0.058 0.000 2.185 1198 K HA 0.375 4.620 4.320 -0.125 0.000 0.269 1198 K C 0.709 177.277 176.600 -0.053 0.000 0.987 1198 K CA -0.586 55.671 56.287 -0.050 0.000 0.865 1198 K CB 1.524 34.001 32.500 -0.038 0.000 1.090 1198 K HN 0.616 nan 8.250 nan 0.000 0.450 1199 R N 4.395 124.865 120.500 -0.051 0.000 2.134 1199 R HA -0.153 4.112 4.340 -0.125 0.000 0.248 1199 R C -1.137 175.143 176.300 -0.034 0.000 1.143 1199 R CA 2.236 58.308 56.100 -0.048 0.000 0.957 1199 R CB -1.145 29.130 30.300 -0.041 0.000 0.867 1199 R HN 0.551 nan 8.270 nan 0.000 0.441 1200 P HA -0.114 nan 4.420 nan 0.000 0.217 1200 P C 0.639 177.928 177.300 -0.020 0.000 1.150 1200 P CA 1.277 64.365 63.100 -0.020 0.000 0.832 1200 P CB 0.049 31.739 31.700 -0.017 0.000 0.787 1201 K N -0.372 120.010 120.400 -0.030 0.000 2.057 1201 K HA -0.071 4.174 4.320 -0.125 0.000 0.207 1201 K C 2.065 178.654 176.600 -0.019 0.000 1.049 1201 K CA 0.916 57.179 56.287 -0.041 0.000 0.931 1201 K CB -1.380 31.079 32.500 -0.068 0.000 0.714 1201 K HN 0.215 nan 8.250 nan 0.000 0.440 1202 L N 1.333 122.544 121.223 -0.020 0.000 1.989 1202 L HA -0.261 4.003 4.340 -0.125 0.000 0.211 1202 L C 2.616 179.516 176.870 0.050 0.000 1.071 1202 L CA 1.755 56.600 54.840 0.008 0.000 0.749 1202 L CB -0.328 41.696 42.059 -0.059 0.000 0.890 1202 L HN 0.225 nan 8.230 nan 0.000 0.431 1203 K N -0.907 119.504 120.400 0.019 0.000 2.020 1203 K HA -0.225 4.020 4.320 -0.125 0.000 0.212 1203 K C 1.835 178.453 176.600 0.031 0.000 1.050 1203 K CA 2.377 58.679 56.287 0.026 0.000 0.929 1203 K CB -0.141 32.363 32.500 0.006 0.000 0.714 1203 K HN 0.348 nan 8.250 nan 0.000 0.443 1204 T N 1.289 115.853 114.554 0.015 0.000 2.699 1204 T HA -0.171 4.104 4.350 -0.125 0.000 0.268 1204 T C 1.777 176.492 174.700 0.023 0.000 1.036 1204 T CA 1.426 63.528 62.100 0.004 0.000 1.147 1204 T CB -0.165 68.697 68.868 -0.011 0.000 0.862 1204 T HN 0.130 nan 8.240 nan 0.000 0.446 1205 I N 0.620 121.240 120.570 0.083 0.000 2.252 1205 I HA -0.010 4.084 4.170 -0.125 0.000 0.245 1205 I C 2.121 178.371 176.117 0.220 0.000 1.102 1205 I CA 0.864 62.284 61.300 0.201 0.000 1.385 1205 I CB -0.430 37.730 38.000 0.266 0.000 1.064 1205 I HN 0.215 nan 8.210 nan 0.000 0.414 1206 L N -0.770 120.559 121.223 0.177 0.000 2.046 1206 L HA -0.248 4.017 4.340 -0.125 0.000 0.208 1206 L C 2.421 179.340 176.870 0.081 0.000 1.077 1206 L CA 1.632 56.567 54.840 0.158 0.000 0.747 1206 L CB -0.988 41.152 42.059 0.135 0.000 0.896 1206 L HN 0.207 nan 8.230 nan 0.000 0.432 1207 T N -0.273 114.300 114.554 0.032 0.000 2.708 1207 T HA -0.219 4.056 4.350 -0.125 0.000 0.266 1207 T C 1.632 176.286 174.700 -0.076 0.000 1.037 1207 T CA 1.841 63.932 62.100 -0.015 0.000 1.146 1207 T CB -0.225 68.628 68.868 -0.025 0.000 0.865 1207 T HN 0.591 nan 8.240 nan 0.000 0.435 1208 E N -0.210 119.889 120.200 -0.168 0.000 2.358 1208 E HA 0.009 4.284 4.350 -0.125 0.000 0.195 1208 E C 1.197 177.460 176.600 -0.562 0.000 1.010 1208 E CA 0.852 57.010 56.400 -0.404 0.000 0.856 1208 E CB -0.227 29.110 29.700 -0.606 0.000 0.795 1208 E HN 0.572 nan 8.360 nan 0.000 0.504 1209 F N -0.031 119.915 119.950 -0.007 0.000 2.752 1209 F HA 0.284 4.733 4.527 -0.129 0.000 0.310 1209 F C 1.220 177.006 175.800 -0.022 0.000 1.097 1209 F CA -0.815 57.172 58.000 -0.023 0.000 1.238 1209 F CB 0.846 39.817 39.000 -0.049 0.000 1.061 1209 F HN 0.070 nan 8.300 nan 0.000 0.591 1210 C N 0.000 119.387 119.300 0.144 0.000 2.653 1210 C HA 0.000 4.385 4.460 -0.125 0.000 0.325 1210 C CA 0.000 59.077 59.018 0.099 0.000 1.963 1210 C CB 0.000 27.804 27.740 0.107 0.000 2.134 1210 C HN 0.000 nan 8.230 nan 0.000 0.568