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 1oxk_1_B DATA FIRST_RESID 1087 DATA SEQUENCE SVKILVVEDN HVNQEVIKRM LNLEGIENIE LACDGQEAFD KVKELTSKGE DATA SEQUENCE NYNMIFMDVQ MPKVDGLLST KMIRRDLGYT SPIVALTAFA DDSNIKECLE DATA SEQUENCE SGMNGFLSKP IKRPKLKTIL TEFCAAYQ 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 0.000 174.639 174.600 0.066 0.000 1.055 1087 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1087 S CB 0.000 63.219 63.200 0.032 0.000 0.593 1088 V N 2.479 122.448 119.914 0.090 0.000 2.742 1088 V HA 0.111 4.231 4.120 0.000 0.000 0.302 1088 V C 0.394 176.564 176.094 0.126 0.000 1.133 1088 V CA 0.916 63.288 62.300 0.120 0.000 1.284 1088 V CB 0.523 32.440 31.823 0.156 0.000 0.850 1088 V HN 0.602 nan 8.190 nan 0.000 0.494 1089 K N 5.433 125.924 120.400 0.152 0.000 2.397 1089 K HA 0.722 5.042 4.320 0.000 0.000 0.253 1089 K C -1.222 175.571 176.600 0.321 0.000 0.932 1089 K CA -0.669 55.740 56.287 0.203 0.000 0.795 1089 K CB 1.479 34.065 32.500 0.143 0.000 1.159 1089 K HN 0.631 nan 8.250 nan 0.000 0.424 1090 I N 4.533 125.276 120.570 0.289 0.000 2.545 1090 I HA 0.303 4.473 4.170 0.000 0.000 0.292 1090 I C -1.124 175.005 176.117 0.021 0.000 1.040 1090 I CA -1.321 60.104 61.300 0.208 0.000 1.068 1090 I CB 1.860 39.989 38.000 0.216 0.000 1.251 1090 I HN 0.484 nan 8.210 nan 0.000 0.424 1091 L N 7.829 128.851 121.223 -0.336 0.000 2.295 1091 L HA 0.561 4.901 4.340 0.000 0.000 0.285 1091 L C -0.845 175.938 176.870 -0.145 0.000 1.035 1091 L CA -0.276 54.239 54.840 -0.541 0.000 0.806 1091 L CB 1.543 42.892 42.059 -1.184 0.000 1.214 1091 L HN 0.290 nan 8.230 nan 0.000 0.426 1092 V N 6.085 125.962 119.914 -0.062 0.000 2.378 1092 V HA 0.447 4.567 4.120 0.000 0.000 0.288 1092 V C -0.503 175.586 176.094 -0.007 0.000 1.016 1092 V CA -0.655 61.662 62.300 0.028 0.000 0.840 1092 V CB 1.700 33.534 31.823 0.019 0.000 0.994 1092 V HN 0.511 nan 8.190 nan 0.000 0.431 1093 V N 4.775 124.695 119.914 0.009 0.000 2.313 1093 V HA 0.587 4.707 4.120 0.000 0.000 0.278 1093 V C -0.165 175.934 176.094 0.009 0.000 1.017 1093 V CA -0.352 61.944 62.300 -0.006 0.000 0.823 1093 V CB 1.215 33.026 31.823 -0.020 0.000 1.010 1093 V HN 0.829 nan 8.190 nan 0.000 0.443 1094 E N 2.824 123.022 120.200 -0.004 0.000 2.321 1094 E HA 0.240 4.590 4.350 0.000 0.000 0.278 1094 E C -0.689 175.887 176.600 -0.041 0.000 0.902 1094 E CA -0.396 55.997 56.400 -0.011 0.000 0.758 1094 E CB 2.492 32.188 29.700 -0.007 0.000 1.213 1094 E HN 0.823 nan 8.360 nan 0.000 0.426 1095 D N 1.258 121.631 120.400 -0.045 0.000 2.324 1095 D HA -0.030 4.610 4.640 0.000 0.000 0.235 1095 D C -0.055 176.178 176.300 -0.113 0.000 1.095 1095 D CA 0.146 54.101 54.000 -0.074 0.000 0.871 1095 D CB 0.214 40.986 40.800 -0.047 0.000 0.906 1095 D HN 0.076 nan 8.370 nan 0.000 0.522 1096 N N 0.002 118.641 118.700 -0.102 0.000 2.430 1096 N HA 0.036 4.776 4.740 0.000 0.000 0.290 1096 N C 0.411 175.886 175.510 -0.058 0.000 1.063 1096 N CA -0.366 52.623 53.050 -0.103 0.000 0.883 1096 N CB 1.080 39.541 38.487 -0.043 0.000 1.465 1096 N HN -0.145 nan 8.380 nan 0.000 0.493 1097 H N 2.200 121.267 119.070 -0.005 0.000 2.390 1097 H HA -0.091 4.465 4.556 0.000 0.000 0.298 1097 H C 1.678 176.999 175.328 -0.011 0.000 1.106 1097 H CA 1.338 57.382 56.048 -0.007 0.000 1.297 1097 H CB 0.238 29.997 29.762 -0.005 0.000 1.375 1097 H HN 0.288 nan 8.280 nan 0.000 0.509 1098 V N 1.587 121.569 119.914 0.113 0.000 2.295 1098 V HA -0.270 3.850 4.120 0.000 0.000 0.246 1098 V C 1.895 178.006 176.094 0.027 0.000 1.049 1098 V CA 2.070 64.403 62.300 0.054 0.000 1.024 1098 V CB -0.401 31.442 31.823 0.033 0.000 0.648 1098 V HN 0.448 nan 8.190 nan 0.000 0.447 1099 N N -0.090 118.619 118.700 0.015 0.000 2.166 1099 N HA -0.187 4.553 4.740 0.000 0.000 0.186 1099 N C 1.844 177.350 175.510 -0.007 0.000 1.019 1099 N CA 1.252 54.299 53.050 -0.005 0.000 0.856 1099 N CB -0.312 38.167 38.487 -0.013 0.000 0.993 1099 N HN 0.565 nan 8.380 nan 0.000 0.426 1100 Q N 0.280 120.089 119.800 0.015 0.000 2.096 1100 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 1100 Q C 1.402 177.404 176.000 0.003 0.000 0.982 1100 Q CA 1.018 56.832 55.803 0.017 0.000 0.850 1100 Q CB -0.040 28.738 28.738 0.068 0.000 0.901 1100 Q HN 0.398 nan 8.270 nan 0.000 0.422 1101 E N 0.046 120.255 120.200 0.015 0.000 2.150 1101 E HA -0.111 4.239 4.350 0.000 0.000 0.193 1101 E C 2.161 178.749 176.600 -0.020 0.000 0.985 1101 E CA 0.636 57.035 56.400 -0.002 0.000 0.814 1101 E CB -0.063 29.638 29.700 0.003 0.000 0.752 1101 E HN 0.176 nan 8.360 nan 0.000 0.466 1102 V N 1.453 121.353 119.914 -0.024 0.000 2.295 1102 V HA -0.238 3.882 4.120 0.000 0.000 0.246 1102 V C 2.377 178.432 176.094 -0.065 0.000 1.049 1102 V CA 1.485 63.762 62.300 -0.039 0.000 1.024 1102 V CB -0.394 31.407 31.823 -0.037 0.000 0.648 1102 V HN 0.188 nan 8.190 nan 0.000 0.447 1103 I N -0.283 120.236 120.570 -0.084 0.000 2.353 1103 I HA -0.216 3.954 4.170 0.000 0.000 0.248 1103 I C 2.524 178.561 176.117 -0.134 0.000 1.119 1103 I CA 1.559 62.770 61.300 -0.148 0.000 1.417 1103 I CB -0.376 37.507 38.000 -0.195 0.000 1.078 1103 I HN 0.262 nan 8.210 nan 0.000 0.421 1104 K N 1.138 121.490 120.400 -0.079 0.000 2.032 1104 K HA -0.265 4.055 4.320 0.000 0.000 0.209 1104 K C 2.371 178.945 176.600 -0.043 0.000 1.048 1104 K CA 1.544 57.801 56.287 -0.051 0.000 0.927 1104 K CB -0.039 32.448 32.500 -0.022 0.000 0.712 1104 K HN -0.043 nan 8.250 nan 0.000 0.441 1105 R N 0.862 121.338 120.500 -0.040 0.000 2.083 1105 R HA -0.058 4.282 4.340 0.000 0.000 0.237 1105 R C 2.152 178.429 176.300 -0.039 0.000 1.137 1105 R CA 1.996 58.077 56.100 -0.031 0.000 0.951 1105 R CB -0.485 29.798 30.300 -0.028 0.000 0.851 1105 R HN 0.304 nan 8.270 nan 0.000 0.434 1106 M N -0.318 119.243 119.600 -0.064 0.000 2.080 1106 M HA -0.193 4.287 4.480 0.000 0.000 0.260 1106 M C 2.076 178.336 176.300 -0.067 0.000 1.068 1106 M CA 1.789 57.044 55.300 -0.074 0.000 1.109 1106 M CB -0.291 32.238 32.600 -0.118 0.000 1.342 1106 M HN 0.163 nan 8.290 nan 0.000 0.405 1107 L N -0.309 120.863 121.223 -0.084 0.000 2.056 1107 L HA -0.237 4.103 4.340 0.000 0.000 0.207 1107 L C 2.158 179.032 176.870 0.006 0.000 1.078 1107 L CA 0.887 55.697 54.840 -0.050 0.000 0.749 1107 L CB -0.911 41.116 42.059 -0.053 0.000 0.901 1107 L HN 0.321 nan 8.230 nan 0.000 0.433 1108 N N 0.126 118.827 118.700 0.002 0.000 2.069 1108 N HA -0.179 4.561 4.740 0.000 0.000 0.191 1108 N C 1.671 177.196 175.510 0.024 0.000 1.031 1108 N CA 1.220 54.281 53.050 0.018 0.000 0.852 1108 N CB -0.407 38.084 38.487 0.008 0.000 1.018 1108 N HN 0.109 nan 8.380 nan 0.000 0.423 1109 L N 1.432 122.663 121.223 0.013 0.000 2.362 1109 L HA -0.040 4.300 4.340 0.000 0.000 0.219 1109 L C 1.389 178.284 176.870 0.041 0.000 1.134 1109 L CA 1.320 56.171 54.840 0.018 0.000 0.807 1109 L CB -0.611 41.450 42.059 0.004 0.000 0.927 1109 L HN 0.116 nan 8.230 nan 0.000 0.447 1110 E N -0.813 119.425 120.200 0.063 0.000 2.444 1110 E HA 0.243 4.593 4.350 0.000 0.000 0.191 1110 E C 1.341 178.053 176.600 0.186 0.000 1.041 1110 E CA 0.607 57.088 56.400 0.134 0.000 0.883 1110 E CB 0.199 29.979 29.700 0.134 0.000 1.024 1110 E HN 0.355 nan 8.360 nan 0.000 0.470 1111 G N 1.563 110.429 108.800 0.111 0.000 2.132 1111 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 1111 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 1111 G C 0.237 175.204 174.900 0.112 0.000 0.989 1111 G CA -0.002 45.155 45.100 0.095 0.000 0.676 1111 G HN 0.253 nan 8.290 nan 0.000 0.522 1112 I N 0.147 120.786 120.570 0.115 0.000 2.378 1112 I HA 0.672 4.842 4.170 0.000 0.000 0.291 1112 I C 1.010 177.171 176.117 0.073 0.000 0.992 1112 I CA 0.197 61.563 61.300 0.110 0.000 1.154 1112 I CB 1.540 39.614 38.000 0.124 0.000 1.315 1112 I HN 0.217 nan 8.210 nan 0.000 0.448 1113 E N 4.045 124.286 120.200 0.069 0.000 2.453 1113 E HA 0.056 4.406 4.350 0.000 0.000 0.211 1113 E C 0.656 177.291 176.600 0.058 0.000 0.897 1113 E CA 0.030 56.462 56.400 0.053 0.000 1.063 1113 E CB 0.300 30.025 29.700 0.042 0.000 1.080 1113 E HN 0.576 nan 8.360 nan 0.000 0.512 1114 N N 1.153 119.898 118.700 0.074 0.000 2.555 1114 N HA 0.269 5.009 4.740 0.000 0.000 0.244 1114 N C -1.213 174.363 175.510 0.110 0.000 1.114 1114 N CA -0.131 52.969 53.050 0.084 0.000 0.963 1114 N CB -0.275 38.263 38.487 0.085 0.000 1.276 1114 N HN 0.344 nan 8.380 nan 0.000 0.510 1115 I N 1.749 122.374 120.570 0.093 0.000 2.466 1115 I HA 0.281 4.451 4.170 0.000 0.000 0.289 1115 I C 0.132 176.299 176.117 0.084 0.000 1.026 1115 I CA -0.685 60.669 61.300 0.090 0.000 1.078 1115 I CB 1.926 39.959 38.000 0.055 0.000 1.249 1115 I HN 0.188 nan 8.210 nan 0.000 0.429 1116 E N 6.015 126.270 120.200 0.091 0.000 2.222 1116 E HA 0.726 5.077 4.350 0.000 0.000 0.267 1116 E C -1.246 175.361 176.600 0.012 0.000 0.963 1116 E CA -0.843 55.602 56.400 0.074 0.000 0.837 1116 E CB 2.574 32.369 29.700 0.159 0.000 1.183 1116 E HN 0.380 nan 8.360 nan 0.000 0.403 1117 L N 0.904 122.142 121.223 0.025 0.000 2.370 1117 L HA 0.816 5.156 4.340 0.000 0.000 0.266 1117 L C -0.758 176.124 176.870 0.020 0.000 1.002 1117 L CA -0.963 53.889 54.840 0.021 0.000 0.818 1117 L CB 1.939 44.031 42.059 0.055 0.000 1.325 1117 L HN 0.543 nan 8.230 nan 0.000 0.418 1118 A N 0.560 123.382 122.820 0.004 0.000 2.449 1118 A HA 0.511 4.831 4.320 0.000 0.000 0.302 1118 A C -0.109 177.472 177.584 -0.004 0.000 1.048 1118 A CA -0.462 51.578 52.037 0.005 0.000 0.708 1118 A CB 1.583 20.576 19.000 -0.012 0.000 1.274 1118 A HN 0.855 nan 8.150 nan 0.000 0.410 1119 C N 0.948 120.241 119.300 -0.012 0.000 2.696 1119 C HA 0.340 4.800 4.460 0.000 0.000 0.264 1119 C C 0.519 175.485 174.990 -0.041 0.000 1.288 1119 C CA 0.793 59.778 59.018 -0.056 0.000 1.717 1119 C CB -1.466 26.218 27.740 -0.092 0.000 1.893 1119 C HN 0.934 nan 8.230 nan 0.000 0.577 1120 D N -2.622 117.769 120.400 -0.015 0.000 2.692 1120 D HA 0.299 4.939 4.640 0.000 0.000 0.303 1120 D C 0.905 177.210 176.300 0.008 0.000 1.278 1120 D CA 0.084 54.080 54.000 -0.007 0.000 0.852 1120 D CB 0.359 41.154 40.800 -0.009 0.000 1.375 1120 D HN -0.093 nan 8.370 nan 0.000 0.453 1121 G N -0.690 108.115 108.800 0.009 0.000 2.442 1121 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 1121 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 1121 G C 1.204 176.135 174.900 0.051 0.000 1.141 1121 G CA 1.564 46.677 45.100 0.021 0.000 0.763 1121 G HN 0.503 nan 8.290 nan 0.000 0.554 1122 Q N 0.593 120.417 119.800 0.040 0.000 2.049 1122 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 1122 Q C 2.333 178.407 176.000 0.122 0.000 0.971 1122 Q CA 2.010 57.854 55.803 0.070 0.000 0.833 1122 Q CB -0.498 28.257 28.738 0.029 0.000 0.896 1122 Q HN 0.635 nan 8.270 nan 0.000 0.434 1123 E N -0.761 119.482 120.200 0.071 0.000 2.085 1123 E HA -0.217 4.133 4.350 0.000 0.000 0.194 1123 E C 1.724 178.362 176.600 0.063 0.000 0.994 1123 E CA 1.130 57.568 56.400 0.064 0.000 0.801 1123 E CB -0.264 29.459 29.700 0.037 0.000 0.743 1123 E HN 0.441 nan 8.360 nan 0.000 0.453 1124 A N 0.725 123.575 122.820 0.050 0.000 1.877 1124 A HA -0.190 4.130 4.320 0.000 0.000 0.216 1124 A C 2.040 179.648 177.584 0.040 0.000 1.186 1124 A CA 1.446 53.490 52.037 0.013 0.000 0.620 1124 A CB -1.001 17.992 19.000 -0.013 0.000 0.822 1124 A HN 0.555 nan 8.150 nan 0.000 0.443 1125 F N 1.244 121.174 119.950 -0.033 0.000 2.134 1125 F HA -0.208 4.319 4.527 0.000 0.000 0.299 1125 F C 1.754 177.552 175.800 -0.003 0.000 1.097 1125 F CA 2.138 60.123 58.000 -0.025 0.000 1.264 1125 F CB -0.172 38.817 39.000 -0.017 0.000 1.001 1125 F HN 0.230 nan 8.300 nan 0.000 0.479 1126 D N 0.605 121.072 120.400 0.112 0.000 2.117 1126 D HA -0.173 4.467 4.640 0.000 0.000 0.197 1126 D C 2.191 178.454 176.300 -0.061 0.000 0.987 1126 D CA 1.442 55.456 54.000 0.024 0.000 0.829 1126 D CB -0.326 40.530 40.800 0.094 0.000 0.961 1126 D HN 0.364 nan 8.370 nan 0.000 0.460 1127 K N 0.286 120.681 120.400 -0.008 0.000 2.097 1127 K HA -0.057 4.263 4.320 0.000 0.000 0.205 1127 K C 2.175 178.805 176.600 0.050 0.000 1.050 1127 K CA 0.536 56.850 56.287 0.045 0.000 0.938 1127 K CB -0.009 32.553 32.500 0.103 0.000 0.718 1127 K HN 0.008 nan 8.250 nan 0.000 0.442 1128 V N 1.795 121.699 119.914 -0.016 0.000 2.358 1128 V HA -0.251 3.869 4.120 0.000 0.000 0.246 1128 V C 2.342 178.318 176.094 -0.197 0.000 1.047 1128 V CA 1.661 63.927 62.300 -0.057 0.000 1.035 1128 V CB -0.403 31.306 31.823 -0.191 0.000 0.658 1128 V HN 0.327 nan 8.190 nan 0.000 0.452 1129 K N -0.044 120.137 120.400 -0.365 0.000 2.032 1129 K HA -0.231 4.089 4.320 0.000 0.000 0.209 1129 K C 2.277 178.776 176.600 -0.169 0.000 1.048 1129 K CA 1.765 57.841 56.287 -0.353 0.000 0.927 1129 K CB -0.182 32.020 32.500 -0.497 0.000 0.712 1129 K HN 0.413 nan 8.250 nan 0.000 0.441 1130 E N 0.849 120.975 120.200 -0.124 0.000 2.033 1130 E HA -0.233 4.117 4.350 0.000 0.000 0.199 1130 E C 2.118 178.668 176.600 -0.084 0.000 1.011 1130 E CA 1.317 57.673 56.400 -0.073 0.000 0.815 1130 E CB -0.252 29.424 29.700 -0.040 0.000 0.755 1130 E HN 0.376 nan 8.360 nan 0.000 0.451 1131 L N 0.341 121.497 121.223 -0.111 0.000 2.081 1131 L HA -0.238 4.102 4.340 0.000 0.000 0.212 1131 L C 2.725 179.519 176.870 -0.126 0.000 1.080 1131 L CA 1.917 56.656 54.840 -0.169 0.000 0.754 1131 L CB -0.824 41.017 42.059 -0.362 0.000 0.893 1131 L HN 0.354 nan 8.230 nan 0.000 0.433 1132 T N -2.890 111.599 114.554 -0.107 0.000 2.881 1132 T HA -0.173 4.177 4.350 0.000 0.000 0.270 1132 T C 1.921 176.587 174.700 -0.056 0.000 1.068 1132 T CA 1.761 63.819 62.100 -0.071 0.000 1.131 1132 T CB -0.282 68.542 68.868 -0.074 0.000 0.871 1132 T HN 0.197 nan 8.240 nan 0.000 0.479 1133 S N 0.322 115.986 115.700 -0.060 0.000 2.489 1133 S HA 0.042 4.512 4.470 0.000 0.000 0.228 1133 S C 1.678 176.257 174.600 -0.036 0.000 0.995 1133 S CA 0.682 58.857 58.200 -0.041 0.000 0.934 1133 S CB 0.049 63.227 63.200 -0.037 0.000 0.771 1133 S HN 0.658 nan 8.310 nan 0.000 0.522 1134 K N 0.299 120.671 120.400 -0.046 0.000 2.399 1134 K HA 0.290 4.610 4.320 0.000 0.000 0.204 1134 K C 1.006 177.581 176.600 -0.042 0.000 1.023 1134 K CA 0.265 56.526 56.287 -0.042 0.000 1.127 1134 K CB 0.582 33.052 32.500 -0.051 0.000 0.856 1134 K HN 0.245 nan 8.250 nan 0.000 0.514 1135 G N 1.854 110.630 108.800 -0.039 0.000 2.187 1135 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 1135 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 1135 G C -0.338 174.537 174.900 -0.041 0.000 1.000 1135 G CA 0.643 45.723 45.100 -0.033 0.000 0.718 1135 G HN 0.447 nan 8.290 nan 0.000 0.519 1136 E N -0.961 119.201 120.200 -0.064 0.000 2.316 1136 E HA 0.722 5.072 4.350 0.000 0.000 0.258 1136 E C -0.094 176.437 176.600 -0.115 0.000 0.952 1136 E CA -1.000 55.349 56.400 -0.085 0.000 0.818 1136 E CB 1.573 31.210 29.700 -0.104 0.000 1.260 1136 E HN 0.242 nan 8.360 nan 0.000 0.416 1137 N N -0.752 117.867 118.700 -0.134 0.000 2.823 1137 N HA 0.223 4.963 4.740 0.000 0.000 0.251 1137 N C -1.808 173.629 175.510 -0.121 0.000 1.392 1137 N CA -0.549 52.433 53.050 -0.113 0.000 0.864 1137 N CB 1.264 39.784 38.487 0.055 0.000 1.481 1137 N HN 0.263 nan 8.380 nan 0.000 0.508 1138 Y N 1.305 121.719 120.300 0.190 0.000 2.304 1138 Y HA 0.231 4.781 4.550 0.000 0.000 0.328 1138 Y C 1.618 177.632 175.900 0.190 0.000 1.123 1138 Y CA -0.204 57.991 58.100 0.158 0.000 1.218 1138 Y CB 0.570 39.093 38.460 0.105 0.000 1.207 1138 Y HN 0.516 nan 8.280 nan 0.000 0.495 1139 N N 1.950 120.811 118.700 0.269 0.000 2.166 1139 N HA -0.077 4.663 4.740 0.000 0.000 0.186 1139 N C -0.168 175.437 175.510 0.158 0.000 1.019 1139 N CA 1.239 54.390 53.050 0.168 0.000 0.856 1139 N CB 0.214 38.785 38.487 0.140 0.000 0.993 1139 N HN 0.535 nan 8.380 nan 0.000 0.426 1140 M N 0.308 120.012 119.600 0.172 0.000 2.471 1140 M HA 0.399 4.879 4.480 0.000 0.000 0.284 1140 M C -1.733 174.524 176.300 -0.071 0.000 1.203 1140 M CA -0.397 54.908 55.300 0.008 0.000 0.915 1140 M CB 3.203 35.689 32.600 -0.190 0.000 1.734 1140 M HN -0.195 nan 8.290 nan 0.000 0.485 1141 I N 1.592 122.044 120.570 -0.196 0.000 2.465 1141 I HA 0.455 4.625 4.170 0.000 0.000 0.291 1141 I C -1.393 174.486 176.117 -0.396 0.000 1.014 1141 I CA -0.512 60.636 61.300 -0.255 0.000 1.093 1141 I CB 1.781 39.646 38.000 -0.225 0.000 1.267 1141 I HN 0.466 nan 8.210 nan 0.000 0.431 1142 F N 6.304 126.217 119.950 -0.062 0.000 2.404 1142 F HA 0.508 5.035 4.527 0.000 0.000 0.354 1142 F C 0.120 175.895 175.800 -0.042 0.000 1.122 1142 F CA -0.568 57.412 58.000 -0.033 0.000 1.080 1142 F CB 1.607 40.587 39.000 -0.033 0.000 1.131 1142 F HN 0.319 nan 8.300 nan 0.000 0.471 1143 M N 4.103 123.767 119.600 0.106 0.000 2.134 1143 M HA 0.316 4.796 4.480 0.000 0.000 0.310 1143 M C -0.966 175.375 176.300 0.069 0.000 0.966 1143 M CA -0.541 54.792 55.300 0.054 0.000 0.922 1143 M CB 0.766 33.374 32.600 0.013 0.000 1.537 1143 M HN 0.397 nan 8.290 nan 0.000 0.424 1144 D N 3.295 123.727 120.400 0.054 0.000 2.458 1144 D HA 0.053 4.693 4.640 0.000 0.000 0.243 1144 D C 0.649 176.977 176.300 0.047 0.000 1.146 1144 D CA 0.174 54.203 54.000 0.048 0.000 0.877 1144 D CB 1.190 42.006 40.800 0.027 0.000 1.176 1144 D HN 0.517 nan 8.370 nan 0.000 0.461 1145 V N 3.238 123.188 119.914 0.060 0.000 2.300 1145 V HA -0.128 3.992 4.120 0.000 0.000 0.241 1145 V C 1.086 177.212 176.094 0.054 0.000 1.034 1145 V CA 1.155 63.491 62.300 0.061 0.000 1.021 1145 V CB -0.486 31.387 31.823 0.083 0.000 0.662 1145 V HN 0.671 nan 8.190 nan 0.000 0.458 1146 Q N 1.306 121.147 119.800 0.069 0.000 2.490 1146 Q HA 0.447 4.787 4.340 0.000 0.000 0.226 1146 Q C -0.793 175.231 176.000 0.039 0.000 1.132 1146 Q CA 0.252 56.095 55.803 0.066 0.000 0.928 1146 Q CB 0.685 29.494 28.738 0.118 0.000 1.299 1146 Q HN 0.505 nan 8.270 nan 0.000 0.528 1147 M N 3.212 122.826 119.600 0.023 0.000 2.591 1147 M HA 0.548 5.028 4.480 0.000 0.000 0.306 1147 M C -2.408 173.895 176.300 0.004 0.000 1.190 1147 M CA -2.005 53.300 55.300 0.009 0.000 0.889 1147 M CB 2.625 35.226 32.600 0.003 0.000 1.728 1147 M HN 0.284 nan 8.290 nan 0.000 0.458 1148 P HA 0.452 nan 4.420 nan 0.000 0.278 1148 P C 0.165 177.460 177.300 -0.008 0.000 1.266 1148 P CA 0.181 63.279 63.100 -0.004 0.000 0.807 1148 P CB 1.075 32.771 31.700 -0.006 0.000 1.094 1149 K N -1.401 118.993 120.400 -0.010 0.000 8.070 1149 K HA -0.166 4.154 4.320 0.000 0.000 0.487 1149 K C 0.329 176.919 176.600 -0.017 0.000 0.363 1149 K CA 1.845 58.124 56.287 -0.013 0.000 1.957 1149 K CB -2.465 30.028 32.500 -0.012 0.000 0.676 1149 K HN 0.486 nan 8.250 nan 0.000 0.908 1150 V N 2.769 122.674 119.914 -0.014 0.000 2.624 1150 V HA 0.453 4.573 4.120 0.000 0.000 0.294 1150 V C -0.732 175.357 176.094 -0.008 0.000 1.077 1150 V CA -0.510 61.780 62.300 -0.017 0.000 0.905 1150 V CB 1.454 33.264 31.823 -0.023 0.000 1.025 1150 V HN 0.917 nan 8.190 nan 0.000 0.440 1151 D N 3.647 124.044 120.400 -0.006 0.000 2.414 1151 D HA 0.305 4.945 4.640 0.000 0.000 0.259 1151 D C 1.500 177.804 176.300 0.007 0.000 1.269 1151 D CA 0.328 54.330 54.000 0.004 0.000 1.028 1151 D CB 1.016 41.820 40.800 0.006 0.000 1.093 1151 D HN 0.462 nan 8.370 nan 0.000 0.545 1152 G N -1.091 107.719 108.800 0.016 0.000 2.448 1152 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 1152 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 1152 G C 1.558 176.468 174.900 0.016 0.000 1.135 1152 G CA 0.504 45.615 45.100 0.018 0.000 0.784 1152 G HN 0.438 nan 8.290 nan 0.000 0.543 1153 L N -0.158 121.073 121.223 0.013 0.000 2.005 1153 L HA 0.029 4.369 4.340 0.000 0.000 0.207 1153 L C 2.723 179.595 176.870 0.005 0.000 1.072 1153 L CA 0.639 55.484 54.840 0.009 0.000 0.744 1153 L CB -0.700 41.361 42.059 0.003 0.000 0.895 1153 L HN 0.111 nan 8.230 nan 0.000 0.433 1154 L N -0.447 120.774 121.223 -0.003 0.000 2.012 1154 L HA -0.245 4.095 4.340 0.000 0.000 0.210 1154 L C 2.878 179.742 176.870 -0.009 0.000 1.073 1154 L CA 1.734 56.566 54.840 -0.014 0.000 0.748 1154 L CB -0.181 41.862 42.059 -0.027 0.000 0.891 1154 L HN 0.337 nan 8.230 nan 0.000 0.431 1155 S N -0.993 114.708 115.700 0.003 0.000 2.353 1155 S HA -0.230 4.240 4.470 0.000 0.000 0.222 1155 S C 1.871 176.501 174.600 0.049 0.000 1.035 1155 S CA 2.206 60.422 58.200 0.027 0.000 1.025 1155 S CB -0.260 62.957 63.200 0.027 0.000 0.902 1155 S HN 0.551 nan 8.310 nan 0.000 0.440 1156 T N 1.533 116.106 114.554 0.031 0.000 2.665 1156 T HA -0.152 4.198 4.350 0.000 0.000 0.268 1156 T C 1.884 176.618 174.700 0.057 0.000 1.035 1156 T CA 1.839 63.962 62.100 0.038 0.000 1.151 1156 T CB -0.337 68.547 68.868 0.028 0.000 0.862 1156 T HN 0.467 nan 8.240 nan 0.000 0.438 1157 K N 0.272 120.696 120.400 0.039 0.000 2.057 1157 K HA 0.030 4.350 4.320 0.000 0.000 0.206 1157 K C 2.402 179.034 176.600 0.054 0.000 1.050 1157 K CA 1.132 57.442 56.287 0.038 0.000 0.935 1157 K CB -0.154 32.354 32.500 0.014 0.000 0.715 1157 K HN 0.308 nan 8.250 nan 0.000 0.439 1158 M N 0.263 119.891 119.600 0.046 0.000 2.117 1158 M HA -0.166 4.314 4.480 0.000 0.000 0.262 1158 M C 2.114 178.568 176.300 0.257 0.000 1.065 1158 M CA 1.527 56.862 55.300 0.058 0.000 1.114 1158 M CB -0.251 32.281 32.600 -0.114 0.000 1.361 1158 M HN 0.174 nan 8.290 nan 0.000 0.408 1159 I N -0.441 120.284 120.570 0.258 0.000 2.179 1159 I HA -0.295 3.875 4.170 0.000 0.000 0.242 1159 I C 2.693 178.920 176.117 0.183 0.000 1.088 1159 I CA 1.270 62.702 61.300 0.220 0.000 1.357 1159 I CB -0.343 37.697 38.000 0.067 0.000 1.051 1159 I HN 0.267 nan 8.210 nan 0.000 0.409 1160 R N 0.228 120.824 120.500 0.160 0.000 2.062 1160 R HA -0.063 4.277 4.340 0.000 0.000 0.231 1160 R C 2.474 178.844 176.300 0.116 0.000 1.136 1160 R CA 0.985 57.174 56.100 0.148 0.000 0.948 1160 R CB -0.343 30.022 30.300 0.107 0.000 0.845 1160 R HN 0.290 nan 8.270 nan 0.000 0.430 1161 R N 0.726 121.285 120.500 0.099 0.000 2.057 1161 R HA -0.095 4.245 4.340 0.000 0.000 0.229 1161 R C 1.842 178.199 176.300 0.094 0.000 1.136 1161 R CA 1.468 57.614 56.100 0.077 0.000 0.952 1161 R CB -0.732 29.600 30.300 0.053 0.000 0.848 1161 R HN 0.256 nan 8.270 nan 0.000 0.430 1162 D N -0.241 120.242 120.400 0.139 0.000 2.194 1162 D HA -0.062 4.578 4.640 0.000 0.000 0.204 1162 D C 1.086 177.478 176.300 0.153 0.000 0.964 1162 D CA 0.593 54.691 54.000 0.165 0.000 0.846 1162 D CB 0.285 41.247 40.800 0.270 0.000 0.962 1162 D HN -0.022 nan 8.370 nan 0.000 0.490 1163 L N -0.893 120.420 121.223 0.150 0.000 2.664 1163 L HA 0.400 4.740 4.340 0.000 0.000 0.233 1163 L C 1.738 178.665 176.870 0.094 0.000 1.113 1163 L CA 0.668 55.562 54.840 0.089 0.000 0.896 1163 L CB 0.013 42.088 42.059 0.027 0.000 1.163 1163 L HN 0.206 nan 8.230 nan 0.000 0.497 1164 G N -0.593 108.268 108.800 0.102 0.000 2.168 1164 G HA2 -0.400 3.560 3.960 0.000 0.000 0.257 1164 G HA3 -0.400 3.560 3.960 0.000 0.000 0.257 1164 G C 0.306 175.262 174.900 0.094 0.000 0.997 1164 G CA 0.406 45.553 45.100 0.078 0.000 0.708 1164 G HN 0.360 nan 8.290 nan 0.000 0.520 1165 Y N 1.890 122.197 120.300 0.011 0.000 2.569 1165 Y HA 0.356 4.906 4.550 0.000 0.000 0.332 1165 Y C 1.778 177.678 175.900 0.002 0.000 1.120 1165 Y CA 1.224 59.329 58.100 0.007 0.000 1.416 1165 Y CB 0.861 39.331 38.460 0.017 0.000 1.210 1165 Y HN 0.271 nan 8.280 nan 0.000 0.528 1166 T N 0.078 114.406 114.554 -0.377 0.000 3.044 1166 T HA 0.257 4.607 4.350 0.000 0.000 0.260 1166 T C 0.526 174.988 174.700 -0.396 0.000 1.019 1166 T CA -0.237 61.698 62.100 -0.275 0.000 0.921 1166 T CB -0.026 68.742 68.868 -0.167 0.000 1.053 1166 T HN 0.411 nan 8.240 nan 0.000 0.533 1167 S N 3.162 118.357 115.700 -0.841 0.000 2.624 1167 S HA 0.450 4.920 4.470 0.000 0.000 0.263 1167 S C -2.535 171.934 174.600 -0.218 0.000 1.287 1167 S CA -0.931 56.932 58.200 -0.562 0.000 0.990 1167 S CB 0.548 63.367 63.200 -0.634 0.000 0.950 1167 S HN 0.216 nan 8.310 nan 0.000 0.561 1168 P HA 0.245 nan 4.420 nan 0.000 0.267 1168 P C -1.018 176.255 177.300 -0.046 0.000 1.205 1168 P CA 0.286 63.308 63.100 -0.129 0.000 0.765 1168 P CB 0.102 31.689 31.700 -0.189 0.000 0.828 1169 I N 3.400 123.934 120.570 -0.060 0.000 2.389 1169 I HA 0.273 4.443 4.170 0.000 0.000 0.288 1169 I C -0.379 175.668 176.117 -0.115 0.000 0.999 1169 I CA -0.993 60.268 61.300 -0.064 0.000 1.129 1169 I CB 1.907 39.916 38.000 0.015 0.000 1.288 1169 I HN -0.038 nan 8.210 nan 0.000 0.444 1170 V N 5.775 125.588 119.914 -0.168 0.000 2.398 1170 V HA 0.486 4.606 4.120 0.000 0.000 0.286 1170 V C 0.585 176.713 176.094 0.057 0.000 1.026 1170 V CA -0.656 61.603 62.300 -0.069 0.000 0.868 1170 V CB 1.598 33.344 31.823 -0.128 0.000 0.982 1170 V HN 0.840 nan 8.190 nan 0.000 0.443 1171 A N 6.279 129.168 122.820 0.116 0.000 2.440 1171 A HA 0.602 4.922 4.320 0.000 0.000 0.251 1171 A C -0.276 177.420 177.584 0.188 0.000 1.089 1171 A CA -0.124 52.000 52.037 0.144 0.000 0.779 1171 A CB 0.012 19.103 19.000 0.152 0.000 1.022 1171 A HN 0.823 nan 8.150 nan 0.000 0.492 1172 L N 2.854 124.167 121.223 0.150 0.000 2.277 1172 L HA 0.441 4.781 4.340 0.000 0.000 0.284 1172 L C 0.386 177.320 176.870 0.107 0.000 1.028 1172 L CA -0.138 54.782 54.840 0.132 0.000 0.835 1172 L CB 1.134 43.252 42.059 0.099 0.000 1.215 1172 L HN 0.755 nan 8.230 nan 0.000 0.425 1173 T N 1.046 115.672 114.554 0.120 0.000 2.893 1173 T HA 0.592 4.942 4.350 0.000 0.000 0.291 1173 T C 0.624 175.326 174.700 0.003 0.000 1.028 1173 T CA 0.073 62.224 62.100 0.084 0.000 0.995 1173 T CB 1.980 70.917 68.868 0.114 0.000 1.051 1173 T HN 0.578 nan 8.240 nan 0.000 0.470 1174 A N 2.914 125.665 122.820 -0.115 0.000 2.147 1174 A HA 0.406 4.726 4.320 0.000 0.000 0.211 1174 A C -0.006 177.232 177.584 -0.576 0.000 1.160 1174 A CA 0.318 52.120 52.037 -0.391 0.000 0.781 1174 A CB -0.085 18.545 19.000 -0.616 0.000 0.842 1174 A HN 0.638 nan 8.150 nan 0.000 0.475 1175 F N -0.543 119.405 119.950 -0.003 0.000 2.443 1175 F HA 0.546 5.073 4.527 0.000 0.000 0.369 1175 F C 0.929 176.688 175.800 -0.067 0.000 1.090 1175 F CA -0.463 57.521 58.000 -0.027 0.000 1.129 1175 F CB 1.276 40.258 39.000 -0.030 0.000 1.367 1175 F HN 0.075 nan 8.300 nan 0.000 0.465 1176 A N 1.070 123.911 122.820 0.035 0.000 2.327 1176 A HA 0.295 4.615 4.320 0.000 0.000 0.228 1176 A C 0.862 178.369 177.584 -0.127 0.000 1.275 1176 A CA 0.332 52.295 52.037 -0.124 0.000 0.875 1176 A CB -1.562 17.398 19.000 -0.065 0.000 0.925 1176 A HN 0.728 nan 8.150 nan 0.000 0.493 1177 D N -0.696 119.694 120.400 -0.016 0.000 2.488 1177 D HA 0.339 4.979 4.640 0.000 0.000 0.238 1177 D C 0.988 177.237 176.300 -0.084 0.000 1.138 1177 D CA 0.506 54.492 54.000 -0.023 0.000 0.873 1177 D CB -0.361 40.449 40.800 0.016 0.000 1.183 1177 D HN 0.619 nan 8.370 nan 0.000 0.458 1178 D N 0.135 120.489 120.400 -0.077 0.000 2.172 1178 D HA -0.078 4.562 4.640 0.000 0.000 0.196 1178 D C 2.587 178.843 176.300 -0.073 0.000 0.999 1178 D CA 3.039 56.988 54.000 -0.085 0.000 0.856 1178 D CB -0.875 39.898 40.800 -0.045 0.000 0.934 1178 D HN 0.890 nan 8.370 nan 0.000 0.453 1179 S N 0.154 115.821 115.700 -0.056 0.000 2.351 1179 S HA -0.076 4.394 4.470 0.000 0.000 0.220 1179 S C 2.386 176.951 174.600 -0.059 0.000 1.035 1179 S CA 2.752 60.921 58.200 -0.052 0.000 1.031 1179 S CB -1.437 61.733 63.200 -0.050 0.000 0.928 1179 S HN 0.966 nan 8.310 nan 0.000 0.433 1180 N N 0.990 119.653 118.700 -0.063 0.000 2.223 1180 N HA 0.069 4.809 4.740 0.000 0.000 0.185 1180 N C 1.934 177.405 175.510 -0.064 0.000 1.016 1180 N CA 1.386 54.403 53.050 -0.054 0.000 0.863 1180 N CB -0.649 37.822 38.487 -0.026 0.000 0.983 1180 N HN 0.629 nan 8.380 nan 0.000 0.429 1181 I N 0.569 121.069 120.570 -0.115 0.000 2.286 1181 I HA -0.198 3.972 4.170 0.000 0.000 0.248 1181 I C 3.234 179.307 176.117 -0.074 0.000 1.115 1181 I CA 1.704 62.908 61.300 -0.160 0.000 1.392 1181 I CB -0.274 37.525 38.000 -0.334 0.000 1.065 1181 I HN 0.594 nan 8.210 nan 0.000 0.418 1182 K N 0.560 120.926 120.400 -0.056 0.000 2.057 1182 K HA -0.208 4.112 4.320 0.000 0.000 0.206 1182 K C 1.900 178.487 176.600 -0.022 0.000 1.050 1182 K CA 1.669 57.938 56.287 -0.029 0.000 0.935 1182 K CB -0.975 31.509 32.500 -0.026 0.000 0.715 1182 K HN 0.520 nan 8.250 nan 0.000 0.439 1183 E N -0.271 119.913 120.200 -0.027 0.000 2.160 1183 E HA -0.173 4.177 4.350 0.000 0.000 0.195 1183 E C 2.026 178.620 176.600 -0.010 0.000 0.991 1183 E CA 1.364 57.752 56.400 -0.021 0.000 0.810 1183 E CB -0.400 29.283 29.700 -0.028 0.000 0.742 1183 E HN 0.624 nan 8.360 nan 0.000 0.466 1184 C N 0.283 119.579 119.300 -0.006 0.000 2.466 1184 C HA -0.036 4.424 4.460 0.000 0.000 0.278 1184 C C 2.575 177.571 174.990 0.010 0.000 1.288 1184 C CA 0.284 59.308 59.018 0.010 0.000 1.722 1184 C CB -0.928 26.827 27.740 0.024 0.000 2.017 1184 C HN 0.474 nan 8.230 nan 0.000 0.488 1185 L N 1.189 122.416 121.223 0.007 0.000 2.079 1185 L HA -0.136 4.204 4.340 0.000 0.000 0.210 1185 L C 2.994 179.864 176.870 0.000 0.000 1.081 1185 L CA 2.189 57.033 54.840 0.005 0.000 0.752 1185 L CB -1.050 41.013 42.059 0.007 0.000 0.896 1185 L HN 0.522 nan 8.230 nan 0.000 0.433 1186 E N 0.057 120.256 120.200 -0.002 0.000 2.204 1186 E HA -0.192 4.158 4.350 0.000 0.000 0.194 1186 E C 2.225 178.825 176.600 -0.000 0.000 0.989 1186 E CA 1.251 57.650 56.400 -0.003 0.000 0.824 1186 E CB -0.631 29.065 29.700 -0.007 0.000 0.756 1186 E HN 0.630 nan 8.360 nan 0.000 0.477 1187 S N -1.800 113.902 115.700 0.002 0.000 2.522 1187 S HA 0.351 4.821 4.470 0.000 0.000 0.227 1187 S C 1.937 176.544 174.600 0.012 0.000 0.986 1187 S CA 1.247 59.450 58.200 0.006 0.000 0.929 1187 S CB 0.147 63.352 63.200 0.008 0.000 0.769 1187 S HN 1.595 nan 8.310 nan 0.000 0.529 1188 G N 0.462 109.268 108.800 0.009 0.000 2.205 1188 G HA2 -0.149 3.811 3.960 0.000 0.000 0.180 1188 G HA3 -0.149 3.811 3.960 0.000 0.000 0.180 1188 G C 0.015 174.918 174.900 0.005 0.000 1.004 1188 G CA -0.077 45.030 45.100 0.011 0.000 0.670 1188 G HN 0.451 nan 8.290 nan 0.000 0.496 1189 M N 1.069 120.670 119.600 0.003 0.000 2.202 1189 M HA 0.342 4.822 4.480 0.000 0.000 0.316 1189 M C 1.199 177.477 176.300 -0.036 0.000 1.138 1189 M CA 0.383 55.678 55.300 -0.008 0.000 1.151 1189 M CB 0.451 33.060 32.600 0.015 0.000 1.422 1189 M HN 0.349 nan 8.290 nan 0.000 0.471 1190 N N -0.508 118.140 118.700 -0.086 0.000 2.167 1190 N HA 0.286 5.026 4.740 0.000 0.000 0.234 1190 N C -0.227 175.169 175.510 -0.190 0.000 1.312 1190 N CA -0.206 52.750 53.050 -0.156 0.000 0.861 1190 N CB 1.419 39.751 38.487 -0.258 0.000 1.217 1190 N HN 0.790 nan 8.380 nan 0.000 0.504 1191 G N 0.701 109.471 108.800 -0.049 0.000 2.506 1191 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 1191 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 1191 G C -2.142 172.884 174.900 0.210 0.000 1.425 1191 G CA -0.890 44.251 45.100 0.068 0.000 0.788 1191 G HN 0.213 nan 8.290 nan 0.000 0.490 1192 F N -1.094 118.909 119.950 0.087 0.000 2.619 1192 F HA 0.867 5.394 4.527 0.000 0.000 0.308 1192 F C -1.826 174.039 175.800 0.109 0.000 1.097 1192 F CA -1.505 56.547 58.000 0.087 0.000 0.953 1192 F CB 1.621 40.661 39.000 0.066 0.000 1.287 1192 F HN 0.455 nan 8.300 nan 0.000 0.446 1193 L N 3.286 124.599 121.223 0.150 0.000 2.385 1193 L HA 0.590 4.930 4.340 0.000 0.000 0.273 1193 L C -0.342 176.658 176.870 0.217 0.000 0.990 1193 L CA -0.952 53.931 54.840 0.071 0.000 0.821 1193 L CB 2.479 44.585 42.059 0.078 0.000 1.279 1193 L HN 0.920 nan 8.230 nan 0.000 0.412 1194 S N 1.816 117.643 115.700 0.211 0.000 2.586 1194 S HA 0.498 4.968 4.470 0.000 0.000 0.274 1194 S C -0.421 174.218 174.600 0.065 0.000 1.281 1194 S CA -0.969 57.335 58.200 0.173 0.000 1.035 1194 S CB 1.425 64.733 63.200 0.180 0.000 0.962 1194 S HN 0.467 nan 8.310 nan 0.000 0.512 1195 K N 2.125 122.538 120.400 0.021 0.000 2.143 1195 K HA 0.443 4.763 4.320 0.000 0.000 0.272 1195 K C -2.353 174.226 176.600 -0.034 0.000 1.001 1195 K CA -1.767 54.509 56.287 -0.017 0.000 0.915 1195 K CB 0.364 32.839 32.500 -0.041 0.000 1.047 1195 K HN 0.532 nan 8.250 nan 0.000 0.458 1196 P HA 0.114 nan 4.420 nan 0.000 0.276 1196 P C -0.368 176.920 177.300 -0.020 0.000 1.230 1196 P CA -0.445 62.639 63.100 -0.027 0.000 0.776 1196 P CB 0.444 32.128 31.700 -0.027 0.000 0.888 1197 I N 1.260 121.813 120.570 -0.028 0.000 2.683 1197 I HA 0.065 4.235 4.170 0.000 0.000 0.286 1197 I C 1.277 177.371 176.117 -0.037 0.000 1.175 1197 I CA 0.107 61.386 61.300 -0.035 0.000 1.429 1197 I CB -1.174 36.788 38.000 -0.064 0.000 1.371 1197 I HN 0.470 nan 8.210 nan 0.000 0.569 1198 K N 6.047 126.427 120.400 -0.033 0.000 2.235 1198 K HA 0.315 4.635 4.320 0.000 0.000 0.266 1198 K C 0.980 177.554 176.600 -0.043 0.000 0.980 1198 K CA -0.653 55.615 56.287 -0.032 0.000 0.849 1198 K CB 0.814 33.302 32.500 -0.021 0.000 1.098 1198 K HN 0.675 nan 8.250 nan 0.000 0.445 1199 R N 1.981 122.455 120.500 -0.043 0.000 2.096 1199 R HA -0.113 4.227 4.340 0.000 0.000 0.240 1199 R C -0.796 175.480 176.300 -0.040 0.000 1.139 1199 R CA 2.472 58.544 56.100 -0.047 0.000 0.952 1199 R CB -0.730 29.548 30.300 -0.036 0.000 0.854 1199 R HN 0.622 nan 8.270 nan 0.000 0.436 1200 P HA -0.171 nan 4.420 nan 0.000 0.216 1200 P C 0.451 177.729 177.300 -0.037 0.000 1.150 1200 P CA 1.349 64.434 63.100 -0.026 0.000 0.837 1200 P CB 0.022 31.711 31.700 -0.020 0.000 0.786 1201 K N -0.459 119.914 120.400 -0.044 0.000 2.097 1201 K HA -0.045 4.275 4.320 0.000 0.000 0.205 1201 K C 1.987 178.552 176.600 -0.058 0.000 1.050 1201 K CA 0.725 56.976 56.287 -0.060 0.000 0.938 1201 K CB -1.312 31.149 32.500 -0.065 0.000 0.718 1201 K HN 0.192 nan 8.250 nan 0.000 0.442 1202 L N 1.938 123.126 121.223 -0.059 0.000 2.046 1202 L HA -0.231 4.109 4.340 0.000 0.000 0.208 1202 L C 2.537 179.369 176.870 -0.065 0.000 1.077 1202 L CA 2.508 57.308 54.840 -0.066 0.000 0.747 1202 L CB -0.860 41.123 42.059 -0.128 0.000 0.896 1202 L HN 0.135 nan 8.230 nan 0.000 0.432 1203 K N -0.573 119.791 120.400 -0.060 0.000 2.032 1203 K HA -0.198 4.122 4.320 0.000 0.000 0.209 1203 K C 1.900 178.468 176.600 -0.054 0.000 1.048 1203 K CA 2.224 58.484 56.287 -0.045 0.000 0.927 1203 K CB -1.808 30.695 32.500 0.004 0.000 0.712 1203 K HN 0.521 nan 8.250 nan 0.000 0.441 1204 T N 1.066 115.585 114.554 -0.058 0.000 2.708 1204 T HA -0.064 4.286 4.350 0.000 0.000 0.266 1204 T C 1.925 176.534 174.700 -0.151 0.000 1.037 1204 T CA 1.236 63.282 62.100 -0.089 0.000 1.146 1204 T CB -0.221 68.594 68.868 -0.090 0.000 0.865 1204 T HN 0.332 nan 8.240 nan 0.000 0.435 1205 I N 1.083 121.589 120.570 -0.106 0.000 2.151 1205 I HA -0.147 4.023 4.170 0.000 0.000 0.243 1205 I C 2.391 178.455 176.117 -0.088 0.000 1.080 1205 I CA 1.476 62.738 61.300 -0.063 0.000 1.339 1205 I CB -1.058 37.022 38.000 0.133 0.000 1.039 1205 I HN 0.290 nan 8.210 nan 0.000 0.409 1206 L N -0.057 121.100 121.223 -0.111 0.000 2.012 1206 L HA -0.246 4.094 4.340 0.000 0.000 0.210 1206 L C 2.563 179.303 176.870 -0.216 0.000 1.073 1206 L CA 1.731 56.398 54.840 -0.288 0.000 0.748 1206 L CB -0.962 40.649 42.059 -0.748 0.000 0.891 1206 L HN 0.242 nan 8.230 nan 0.000 0.431 1207 T N -0.868 113.629 114.554 -0.095 0.000 2.708 1207 T HA -0.191 4.159 4.350 0.000 0.000 0.266 1207 T C 1.754 176.421 174.700 -0.055 0.000 1.037 1207 T CA 1.432 63.585 62.100 0.089 0.000 1.146 1207 T CB -0.148 68.758 68.868 0.064 0.000 0.865 1207 T HN 0.388 nan 8.240 nan 0.000 0.435 1208 E N -0.192 119.844 120.200 -0.275 0.000 2.106 1208 E HA 0.003 4.353 4.350 0.000 0.000 0.192 1208 E C 1.342 177.674 176.600 -0.446 0.000 0.984 1208 E CA 1.005 57.091 56.400 -0.524 0.000 0.806 1208 E CB -0.029 28.996 29.700 -1.126 0.000 0.750 1208 E HN 0.587 nan 8.360 nan 0.000 0.458 1209 F N -1.465 118.483 119.950 -0.003 0.000 2.784 1209 F HA 0.224 4.751 4.527 0.000 0.000 0.323 1209 F C 0.812 176.604 175.800 -0.013 0.000 1.085 1209 F CA -0.830 57.159 58.000 -0.017 0.000 1.196 1209 F CB 0.906 39.877 39.000 -0.047 0.000 1.053 1209 F HN -0.069 nan 8.300 nan 0.000 0.578 1210 C N 3.217 122.603 119.300 0.143 0.000 2.227 1210 C HA 0.751 5.211 4.460 0.000 0.000 0.333 1210 C C 1.000 176.077 174.990 0.146 0.000 1.145 1210 C CA -1.058 58.029 59.018 0.115 0.000 1.643 1210 C CB -1.717 26.053 27.740 0.050 0.000 2.185 1210 C HN 0.333 nan 8.230 nan 0.000 0.497 1211 A N 4.978 127.867 122.820 0.115 0.000 2.498 1211 A HA 0.478 4.798 4.320 0.000 0.000 0.239 1211 A C 1.381 179.034 177.584 0.115 0.000 1.068 1211 A CA 0.804 52.900 52.037 0.098 0.000 0.766 1211 A CB -0.094 18.943 19.000 0.062 0.000 1.003 1211 A HN 2.592 nan 8.150 nan 0.000 0.497 1212 A N 0.434 123.313 122.820 0.099 0.000 3.383 1212 A HA -0.229 4.091 4.320 0.000 0.000 0.264 1212 A C 0.391 178.048 177.584 0.121 0.000 1.154 1212 A CA 1.251 53.340 52.037 0.086 0.000 1.179 1212 A CB -2.686 16.359 19.000 0.075 0.000 1.133 1212 A HN 2.210 nan 8.150 nan 0.000 0.933 1213 Y N 1.477 121.798 120.300 0.035 0.000 2.632 1213 Y HA 0.440 4.991 4.550 0.000 0.000 0.329 1213 Y C 0.925 176.838 175.900 0.022 0.000 1.174 1213 Y CA 1.342 59.464 58.100 0.036 0.000 1.469 1213 Y CB -0.294 38.192 38.460 0.044 0.000 1.242 1213 Y HN 1.260 nan 8.280 nan 0.000 0.540 1214 Q N 0.000 119.505 119.800 -0.492 0.000 2.315 1214 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1214 Q CA 0.000 55.505 55.803 -0.497 0.000 1.022 1214 Q CB 0.000 nan 28.738 nan 0.000 1.108 1214 Q HN 0.000 nan 8.270 nan 0.000 0.481