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_H 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 0.000 174.638 174.600 0.063 0.000 1.055 1087 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1087 S CB 0.000 63.217 63.200 0.029 0.000 0.593 1088 V N 1.894 121.860 119.914 0.088 0.000 2.625 1088 V HA 0.199 4.319 4.120 0.000 0.000 0.305 1088 V C 0.528 176.698 176.094 0.126 0.000 1.055 1088 V CA 0.629 63.000 62.300 0.118 0.000 1.209 1088 V CB 0.766 32.681 31.823 0.154 0.000 0.877 1088 V HN 0.701 nan 8.190 nan 0.000 0.489 1089 K N 5.321 125.812 120.400 0.153 0.000 2.443 1089 K HA 0.710 5.030 4.320 0.000 0.000 0.252 1089 K C -1.297 175.493 176.600 0.317 0.000 0.933 1089 K CA -0.650 55.760 56.287 0.205 0.000 0.792 1089 K CB 1.540 34.130 32.500 0.148 0.000 1.185 1089 K HN 0.628 nan 8.250 nan 0.000 0.425 1090 I N 4.381 125.120 120.570 0.282 0.000 2.569 1090 I HA 0.331 4.501 4.170 0.000 0.000 0.296 1090 I C -1.125 174.994 176.117 0.003 0.000 1.028 1090 I CA -1.342 60.075 61.300 0.194 0.000 1.082 1090 I CB 1.872 39.995 38.000 0.205 0.000 1.264 1090 I HN 0.481 nan 8.210 nan 0.000 0.429 1091 L N 7.592 128.603 121.223 -0.353 0.000 2.296 1091 L HA 0.580 4.920 4.340 0.000 0.000 0.286 1091 L C -0.942 175.835 176.870 -0.156 0.000 1.023 1091 L CA -0.330 54.177 54.840 -0.555 0.000 0.812 1091 L CB 1.579 42.905 42.059 -1.221 0.000 1.223 1091 L HN 0.289 nan 8.230 nan 0.000 0.421 1092 V N 6.088 125.966 119.914 -0.060 0.000 2.378 1092 V HA 0.468 4.588 4.120 0.000 0.000 0.288 1092 V C -0.526 175.565 176.094 -0.004 0.000 1.016 1092 V CA -0.641 61.680 62.300 0.036 0.000 0.840 1092 V CB 1.700 33.540 31.823 0.029 0.000 0.994 1092 V HN 0.514 nan 8.190 nan 0.000 0.431 1093 V N 4.659 124.579 119.914 0.010 0.000 2.334 1093 V HA 0.614 4.734 4.120 0.000 0.000 0.281 1093 V C -0.191 175.909 176.094 0.010 0.000 1.016 1093 V CA -0.353 61.944 62.300 -0.006 0.000 0.832 1093 V CB 1.327 33.138 31.823 -0.020 0.000 0.999 1093 V HN 0.834 nan 8.190 nan 0.000 0.439 1094 E N 2.784 122.982 120.200 -0.003 0.000 2.335 1094 E HA 0.225 4.575 4.350 0.000 0.000 0.280 1094 E C -0.728 175.849 176.600 -0.038 0.000 0.918 1094 E CA -0.381 56.013 56.400 -0.009 0.000 0.765 1094 E CB 2.477 32.173 29.700 -0.006 0.000 1.218 1094 E HN 0.837 nan 8.360 nan 0.000 0.425 1095 D N 1.287 121.662 120.400 -0.042 0.000 2.324 1095 D HA -0.034 4.606 4.640 0.000 0.000 0.235 1095 D C -0.032 176.202 176.300 -0.110 0.000 1.095 1095 D CA 0.176 54.133 54.000 -0.072 0.000 0.871 1095 D CB 0.232 41.004 40.800 -0.046 0.000 0.906 1095 D HN 0.091 nan 8.370 nan 0.000 0.522 1096 N N -0.029 118.612 118.700 -0.098 0.000 2.371 1096 N HA 0.034 4.774 4.740 0.000 0.000 0.291 1096 N C 0.405 175.880 175.510 -0.058 0.000 1.053 1096 N CA -0.368 52.621 53.050 -0.102 0.000 0.870 1096 N CB 1.069 39.530 38.487 -0.044 0.000 1.503 1096 N HN -0.151 nan 8.380 nan 0.000 0.485 1097 H N 2.220 121.287 119.070 -0.005 0.000 2.390 1097 H HA -0.093 4.463 4.556 0.000 0.000 0.298 1097 H C 1.667 176.988 175.328 -0.011 0.000 1.106 1097 H CA 1.359 57.403 56.048 -0.007 0.000 1.297 1097 H CB 0.249 30.009 29.762 -0.004 0.000 1.375 1097 H HN 0.291 nan 8.280 nan 0.000 0.509 1098 V N 1.464 121.443 119.914 0.109 0.000 2.307 1098 V HA -0.247 3.873 4.120 0.000 0.000 0.245 1098 V C 1.905 178.014 176.094 0.024 0.000 1.045 1098 V CA 1.965 64.296 62.300 0.052 0.000 1.024 1098 V CB -0.382 31.460 31.823 0.031 0.000 0.651 1098 V HN 0.436 nan 8.190 nan 0.000 0.449 1099 N N 0.057 118.765 118.700 0.012 0.000 2.120 1099 N HA -0.196 4.545 4.740 0.000 0.000 0.188 1099 N C 1.836 177.341 175.510 -0.008 0.000 1.024 1099 N CA 1.328 54.374 53.050 -0.007 0.000 0.852 1099 N CB -0.339 38.139 38.487 -0.014 0.000 1.003 1099 N HN 0.563 nan 8.380 nan 0.000 0.424 1100 Q N 0.361 120.170 119.800 0.015 0.000 2.077 1100 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 1100 Q C 1.493 177.495 176.000 0.004 0.000 0.989 1100 Q CA 1.149 56.963 55.803 0.019 0.000 0.853 1100 Q CB -0.118 28.663 28.738 0.072 0.000 0.907 1100 Q HN 0.408 nan 8.270 nan 0.000 0.418 1101 E N 0.090 120.299 120.200 0.015 0.000 2.153 1101 E HA -0.124 4.226 4.350 0.000 0.000 0.194 1101 E C 2.184 178.771 176.600 -0.021 0.000 0.988 1101 E CA 0.734 57.132 56.400 -0.002 0.000 0.811 1101 E CB -0.141 29.560 29.700 0.002 0.000 0.746 1101 E HN 0.182 nan 8.360 nan 0.000 0.466 1102 V N 1.431 121.330 119.914 -0.025 0.000 2.343 1102 V HA -0.237 3.883 4.120 0.000 0.000 0.247 1102 V C 2.372 178.425 176.094 -0.068 0.000 1.051 1102 V CA 1.478 63.754 62.300 -0.040 0.000 1.036 1102 V CB -0.396 31.404 31.823 -0.039 0.000 0.654 1102 V HN 0.190 nan 8.190 nan 0.000 0.451 1103 I N -0.304 120.214 120.570 -0.088 0.000 2.353 1103 I HA -0.203 3.967 4.170 0.000 0.000 0.248 1103 I C 2.503 178.539 176.117 -0.135 0.000 1.119 1103 I CA 1.481 62.690 61.300 -0.152 0.000 1.417 1103 I CB -0.362 37.516 38.000 -0.203 0.000 1.078 1103 I HN 0.260 nan 8.210 nan 0.000 0.421 1104 K N 1.190 121.543 120.400 -0.077 0.000 2.026 1104 K HA -0.255 4.065 4.320 0.000 0.000 0.208 1104 K C 2.377 178.952 176.600 -0.041 0.000 1.048 1104 K CA 1.495 57.754 56.287 -0.048 0.000 0.929 1104 K CB -0.045 32.444 32.500 -0.019 0.000 0.713 1104 K HN -0.055 nan 8.250 nan 0.000 0.439 1105 R N 0.846 121.323 120.500 -0.039 0.000 2.103 1105 R HA -0.070 4.270 4.340 0.000 0.000 0.242 1105 R C 2.137 178.414 176.300 -0.038 0.000 1.142 1105 R CA 1.959 58.040 56.100 -0.030 0.000 0.960 1105 R CB -0.438 29.846 30.300 -0.028 0.000 0.858 1105 R HN 0.324 nan 8.270 nan 0.000 0.439 1106 M N -0.441 119.121 119.600 -0.064 0.000 2.086 1106 M HA -0.164 4.316 4.480 0.000 0.000 0.261 1106 M C 2.048 178.309 176.300 -0.065 0.000 1.067 1106 M CA 1.721 56.976 55.300 -0.075 0.000 1.116 1106 M CB -0.250 32.278 32.600 -0.120 0.000 1.348 1106 M HN 0.155 nan 8.290 nan 0.000 0.407 1107 L N -0.180 120.994 121.223 -0.082 0.000 2.046 1107 L HA -0.249 4.091 4.340 0.000 0.000 0.208 1107 L C 2.138 179.014 176.870 0.010 0.000 1.077 1107 L CA 0.921 55.734 54.840 -0.044 0.000 0.747 1107 L CB -0.935 41.099 42.059 -0.042 0.000 0.896 1107 L HN 0.329 nan 8.230 nan 0.000 0.432 1108 N N 0.033 118.736 118.700 0.005 0.000 2.069 1108 N HA -0.165 4.575 4.740 0.000 0.000 0.191 1108 N C 1.701 177.227 175.510 0.027 0.000 1.031 1108 N CA 1.154 54.216 53.050 0.020 0.000 0.852 1108 N CB -0.383 38.110 38.487 0.010 0.000 1.018 1108 N HN 0.108 nan 8.380 nan 0.000 0.423 1109 L N 1.513 122.745 121.223 0.015 0.000 2.353 1109 L HA -0.049 4.291 4.340 0.000 0.000 0.220 1109 L C 1.387 178.282 176.870 0.042 0.000 1.133 1109 L CA 1.352 56.203 54.840 0.019 0.000 0.798 1109 L CB -0.637 41.425 42.059 0.005 0.000 0.922 1109 L HN 0.118 nan 8.230 nan 0.000 0.445 1110 E N -0.646 119.592 120.200 0.064 0.000 2.437 1110 E HA 0.215 4.565 4.350 0.000 0.000 0.189 1110 E C 1.333 178.043 176.600 0.183 0.000 1.054 1110 E CA 0.607 57.088 56.400 0.135 0.000 0.874 1110 E CB 0.000 29.782 29.700 0.135 0.000 1.011 1110 E HN 0.376 nan 8.360 nan 0.000 0.474 1111 G N 1.619 110.485 108.800 0.109 0.000 2.136 1111 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 1111 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 1111 G C 0.235 175.203 174.900 0.114 0.000 0.989 1111 G CA 0.059 45.216 45.100 0.094 0.000 0.682 1111 G HN 0.276 nan 8.290 nan 0.000 0.522 1112 I N 0.061 120.701 120.570 0.117 0.000 2.362 1112 I HA 0.655 4.825 4.170 0.000 0.000 0.289 1112 I C 1.044 177.207 176.117 0.076 0.000 0.994 1112 I CA 0.191 61.558 61.300 0.113 0.000 1.158 1112 I CB 1.483 39.560 38.000 0.129 0.000 1.315 1112 I HN 0.221 nan 8.210 nan 0.000 0.451 1113 E N 4.112 124.354 120.200 0.070 0.000 2.434 1113 E HA 0.039 4.389 4.350 0.000 0.000 0.207 1113 E C 0.748 177.385 176.600 0.061 0.000 0.929 1113 E CA 0.073 56.506 56.400 0.055 0.000 1.001 1113 E CB 0.252 29.978 29.700 0.043 0.000 1.016 1113 E HN 0.580 nan 8.360 nan 0.000 0.502 1114 N N 1.181 119.928 118.700 0.077 0.000 2.663 1114 N HA 0.233 4.974 4.740 0.000 0.000 0.250 1114 N C -1.198 174.380 175.510 0.113 0.000 1.129 1114 N CA -0.148 52.954 53.050 0.087 0.000 0.995 1114 N CB -0.405 38.134 38.487 0.087 0.000 1.324 1114 N HN 0.340 nan 8.380 nan 0.000 0.512 1115 I N 1.691 122.318 120.570 0.094 0.000 2.436 1115 I HA 0.281 4.451 4.170 0.000 0.000 0.289 1115 I C 0.143 176.311 176.117 0.084 0.000 1.010 1115 I CA -0.693 60.662 61.300 0.091 0.000 1.098 1115 I CB 1.818 39.853 38.000 0.059 0.000 1.266 1115 I HN 0.166 nan 8.210 nan 0.000 0.434 1116 E N 6.154 126.408 120.200 0.090 0.000 2.212 1116 E HA 0.707 5.057 4.350 0.000 0.000 0.270 1116 E C -1.236 175.372 176.600 0.012 0.000 0.956 1116 E CA -0.817 55.628 56.400 0.075 0.000 0.825 1116 E CB 2.560 32.356 29.700 0.161 0.000 1.167 1116 E HN 0.391 nan 8.360 nan 0.000 0.400 1117 L N 1.057 122.295 121.223 0.026 0.000 2.354 1117 L HA 0.833 5.173 4.340 0.000 0.000 0.269 1117 L C -0.646 176.238 176.870 0.023 0.000 1.005 1117 L CA -0.963 53.891 54.840 0.024 0.000 0.819 1117 L CB 1.875 43.968 42.059 0.058 0.000 1.311 1117 L HN 0.538 nan 8.230 nan 0.000 0.423 1118 A N 0.518 123.344 122.820 0.009 0.000 2.486 1118 A HA 0.494 4.814 4.320 0.000 0.000 0.300 1118 A C -0.092 177.492 177.584 -0.001 0.000 1.048 1118 A CA -0.475 51.568 52.037 0.009 0.000 0.696 1118 A CB 1.561 20.556 19.000 -0.009 0.000 1.278 1118 A HN 0.851 nan 8.150 nan 0.000 0.405 1119 C N 0.838 120.133 119.300 -0.009 0.000 2.673 1119 C HA 0.322 4.782 4.460 0.000 0.000 0.264 1119 C C 0.621 175.588 174.990 -0.039 0.000 1.304 1119 C CA 0.971 59.958 59.018 -0.053 0.000 1.727 1119 C CB -1.364 26.323 27.740 -0.089 0.000 1.932 1119 C HN 0.944 nan 8.230 nan 0.000 0.563 1120 D N -2.714 117.677 120.400 -0.014 0.000 2.692 1120 D HA 0.320 4.960 4.640 0.000 0.000 0.303 1120 D C 0.891 177.196 176.300 0.008 0.000 1.278 1120 D CA 0.097 54.093 54.000 -0.007 0.000 0.852 1120 D CB 0.386 41.180 40.800 -0.010 0.000 1.375 1120 D HN -0.096 nan 8.370 nan 0.000 0.453 1121 G N -0.743 108.062 108.800 0.009 0.000 2.422 1121 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 1121 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 1121 G C 1.205 176.135 174.900 0.049 0.000 1.146 1121 G CA 1.474 46.586 45.100 0.021 0.000 0.769 1121 G HN 0.494 nan 8.290 nan 0.000 0.547 1122 Q N 0.583 120.404 119.800 0.035 0.000 2.049 1122 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 1122 Q C 2.321 178.391 176.000 0.115 0.000 0.971 1122 Q CA 1.994 57.832 55.803 0.057 0.000 0.833 1122 Q CB -0.463 28.285 28.738 0.016 0.000 0.896 1122 Q HN 0.634 nan 8.270 nan 0.000 0.434 1123 E N -0.811 119.431 120.200 0.070 0.000 2.110 1123 E HA -0.200 4.150 4.350 0.000 0.000 0.193 1123 E C 1.725 178.366 176.600 0.068 0.000 0.988 1123 E CA 1.065 57.504 56.400 0.066 0.000 0.804 1123 E CB -0.250 29.473 29.700 0.039 0.000 0.745 1123 E HN 0.439 nan 8.360 nan 0.000 0.458 1124 A N 0.756 123.608 122.820 0.053 0.000 1.877 1124 A HA -0.195 4.125 4.320 0.000 0.000 0.216 1124 A C 2.043 179.653 177.584 0.044 0.000 1.186 1124 A CA 1.471 53.517 52.037 0.016 0.000 0.620 1124 A CB -1.024 17.970 19.000 -0.010 0.000 0.822 1124 A HN 0.548 nan 8.150 nan 0.000 0.443 1125 F N 1.312 121.242 119.950 -0.034 0.000 2.126 1125 F HA -0.217 4.310 4.527 0.000 0.000 0.299 1125 F C 1.767 177.565 175.800 -0.002 0.000 1.096 1125 F CA 2.187 60.172 58.000 -0.026 0.000 1.255 1125 F CB -0.204 38.785 39.000 -0.018 0.000 0.997 1125 F HN 0.240 nan 8.300 nan 0.000 0.479 1126 D N 0.545 121.046 120.400 0.169 0.000 2.123 1126 D HA -0.177 4.463 4.640 0.000 0.000 0.196 1126 D C 2.184 178.467 176.300 -0.029 0.000 0.992 1126 D CA 1.445 55.489 54.000 0.073 0.000 0.833 1126 D CB -0.330 40.540 40.800 0.116 0.000 0.954 1126 D HN 0.376 nan 8.370 nan 0.000 0.455 1127 K N 0.257 120.663 120.400 0.010 0.000 2.097 1127 K HA -0.035 4.285 4.320 0.000 0.000 0.205 1127 K C 2.159 178.802 176.600 0.071 0.000 1.050 1127 K CA 0.426 56.749 56.287 0.060 0.000 0.938 1127 K CB 0.084 32.652 32.500 0.113 0.000 0.718 1127 K HN 0.010 nan 8.250 nan 0.000 0.442 1128 V N 1.786 121.698 119.914 -0.004 0.000 2.358 1128 V HA -0.238 3.882 4.120 0.000 0.000 0.246 1128 V C 2.333 178.313 176.094 -0.191 0.000 1.047 1128 V CA 1.603 63.873 62.300 -0.050 0.000 1.035 1128 V CB -0.382 31.321 31.823 -0.200 0.000 0.658 1128 V HN 0.316 nan 8.190 nan 0.000 0.452 1129 K N 0.034 120.227 120.400 -0.345 0.000 2.009 1129 K HA -0.235 4.085 4.320 0.000 0.000 0.210 1129 K C 2.286 178.792 176.600 -0.157 0.000 1.049 1129 K CA 1.816 57.903 56.287 -0.333 0.000 0.929 1129 K CB -0.201 32.036 32.500 -0.440 0.000 0.714 1129 K HN 0.394 nan 8.250 nan 0.000 0.440 1130 E N 0.823 120.957 120.200 -0.110 0.000 2.049 1130 E HA -0.236 4.114 4.350 0.000 0.000 0.198 1130 E C 2.127 178.679 176.600 -0.080 0.000 1.007 1130 E CA 1.346 57.707 56.400 -0.065 0.000 0.809 1130 E CB -0.229 29.452 29.700 -0.032 0.000 0.749 1130 E HN 0.377 nan 8.360 nan 0.000 0.450 1131 L N 0.214 121.370 121.223 -0.112 0.000 2.012 1131 L HA -0.232 4.108 4.340 0.000 0.000 0.210 1131 L C 2.796 179.587 176.870 -0.131 0.000 1.073 1131 L CA 1.998 56.734 54.840 -0.172 0.000 0.748 1131 L CB -0.910 40.924 42.059 -0.374 0.000 0.891 1131 L HN 0.343 nan 8.230 nan 0.000 0.431 1132 T N -1.739 112.750 114.554 -0.108 0.000 2.788 1132 T HA -0.224 4.126 4.350 0.000 0.000 0.268 1132 T C 1.907 176.575 174.700 -0.053 0.000 1.044 1132 T CA 2.003 64.064 62.100 -0.064 0.000 1.139 1132 T CB -0.502 68.340 68.868 -0.043 0.000 0.867 1132 T HN 0.466 nan 8.240 nan 0.000 0.454 1133 S N 0.796 116.462 115.700 -0.057 0.000 2.399 1133 S HA -0.075 4.395 4.470 0.000 0.000 0.231 1133 S C 1.904 176.482 174.600 -0.036 0.000 1.022 1133 S CA 1.382 59.559 58.200 -0.039 0.000 0.983 1133 S CB -0.251 62.928 63.200 -0.035 0.000 0.803 1133 S HN 0.667 nan 8.310 nan 0.000 0.480 1134 K N 1.002 121.374 120.400 -0.046 0.000 2.551 1134 K HA 0.268 4.588 4.320 0.000 0.000 0.192 1134 K C 1.116 177.691 176.600 -0.042 0.000 1.027 1134 K CA 0.356 56.618 56.287 -0.042 0.000 1.059 1134 K CB -0.491 31.978 32.500 -0.051 0.000 0.831 1134 K HN 0.563 nan 8.250 nan 0.000 0.508 1135 G N 1.636 110.412 108.800 -0.041 0.000 2.198 1135 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 1135 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 1135 G C -0.399 174.476 174.900 -0.042 0.000 1.025 1135 G CA 0.462 45.541 45.100 -0.034 0.000 0.769 1135 G HN 0.443 nan 8.290 nan 0.000 0.507 1136 E N -1.400 118.762 120.200 -0.063 0.000 2.428 1136 E HA 0.776 5.126 4.350 0.000 0.000 0.259 1136 E C 0.214 176.757 176.600 -0.094 0.000 0.930 1136 E CA -0.244 56.109 56.400 -0.078 0.000 0.823 1136 E CB 1.387 31.026 29.700 -0.101 0.000 1.403 1136 E HN 0.799 nan 8.360 nan 0.000 0.415 1137 N N 0.089 118.729 118.700 -0.101 0.000 2.598 1137 N HA 0.358 5.098 4.740 0.000 0.000 0.263 1137 N C -1.787 173.701 175.510 -0.036 0.000 1.254 1137 N CA -0.784 52.236 53.050 -0.049 0.000 0.863 1137 N CB 0.684 39.209 38.487 0.062 0.000 1.586 1137 N HN 0.332 nan 8.380 nan 0.000 0.491 1138 Y N 1.456 121.878 120.300 0.204 0.000 2.359 1138 Y HA 0.261 4.812 4.550 0.000 0.000 0.330 1138 Y C 1.985 177.993 175.900 0.180 0.000 1.143 1138 Y CA -0.057 58.139 58.100 0.160 0.000 1.318 1138 Y CB 0.734 39.261 38.460 0.111 0.000 1.234 1138 Y HN 0.762 nan 8.280 nan 0.000 0.522 1139 N N 2.072 120.927 118.700 0.258 0.000 2.166 1139 N HA -0.097 4.643 4.740 0.000 0.000 0.186 1139 N C -0.097 175.499 175.510 0.144 0.000 1.019 1139 N CA 1.218 54.362 53.050 0.157 0.000 0.856 1139 N CB 0.188 38.755 38.487 0.133 0.000 0.993 1139 N HN 0.529 nan 8.380 nan 0.000 0.426 1140 M N 0.212 119.903 119.600 0.151 0.000 2.520 1140 M HA 0.422 4.902 4.480 0.000 0.000 0.280 1140 M C -1.701 174.540 176.300 -0.099 0.000 1.232 1140 M CA -0.430 54.863 55.300 -0.012 0.000 0.892 1140 M CB 3.250 35.724 32.600 -0.211 0.000 1.728 1140 M HN -0.194 nan 8.290 nan 0.000 0.475 1141 I N 1.314 121.746 120.570 -0.230 0.000 2.498 1141 I HA 0.459 4.629 4.170 0.000 0.000 0.290 1141 I C -1.492 174.384 176.117 -0.402 0.000 1.032 1141 I CA -0.502 60.631 61.300 -0.278 0.000 1.073 1141 I CB 1.962 39.822 38.000 -0.234 0.000 1.251 1141 I HN 0.463 nan 8.210 nan 0.000 0.426 1142 F N 6.204 126.113 119.950 -0.069 0.000 2.411 1142 F HA 0.532 5.059 4.527 0.000 0.000 0.352 1142 F C 0.066 175.839 175.800 -0.044 0.000 1.123 1142 F CA -0.578 57.399 58.000 -0.038 0.000 1.044 1142 F CB 1.713 40.692 39.000 -0.035 0.000 1.135 1142 F HN 0.306 nan 8.300 nan 0.000 0.461 1143 M N 4.078 123.747 119.600 0.115 0.000 2.093 1143 M HA 0.322 4.802 4.480 0.000 0.000 0.297 1143 M C -0.980 175.363 176.300 0.072 0.000 0.938 1143 M CA -0.519 54.816 55.300 0.057 0.000 0.920 1143 M CB 0.759 33.367 32.600 0.014 0.000 1.517 1143 M HN 0.392 nan 8.290 nan 0.000 0.427 1144 D N 3.259 123.692 120.400 0.056 0.000 2.493 1144 D HA 0.040 4.680 4.640 0.000 0.000 0.240 1144 D C 0.665 176.994 176.300 0.048 0.000 1.142 1144 D CA 0.202 54.231 54.000 0.049 0.000 0.872 1144 D CB 1.187 42.003 40.800 0.027 0.000 1.173 1144 D HN 0.517 nan 8.370 nan 0.000 0.467 1145 V N 3.266 123.217 119.914 0.061 0.000 2.331 1145 V HA -0.127 3.994 4.120 0.000 0.000 0.242 1145 V C 1.058 177.185 176.094 0.055 0.000 1.034 1145 V CA 1.130 63.467 62.300 0.062 0.000 1.027 1145 V CB -0.455 31.418 31.823 0.083 0.000 0.667 1145 V HN 0.661 nan 8.190 nan 0.000 0.457 1146 Q N 1.295 121.136 119.800 0.069 0.000 2.490 1146 Q HA 0.465 4.805 4.340 0.000 0.000 0.226 1146 Q C -0.805 175.218 176.000 0.039 0.000 1.132 1146 Q CA 0.246 56.089 55.803 0.066 0.000 0.928 1146 Q CB 0.740 29.548 28.738 0.118 0.000 1.299 1146 Q HN 0.501 nan 8.270 nan 0.000 0.528 1147 M N 3.271 122.885 119.600 0.023 0.000 2.572 1147 M HA 0.549 5.029 4.480 0.000 0.000 0.299 1147 M C -2.392 173.910 176.300 0.004 0.000 1.205 1147 M CA -1.955 53.351 55.300 0.009 0.000 0.876 1147 M CB 2.662 35.263 32.600 0.003 0.000 1.728 1147 M HN 0.295 nan 8.290 nan 0.000 0.458 1148 P HA 0.455 nan 4.420 nan 0.000 0.282 1148 P C 0.225 177.519 177.300 -0.009 0.000 1.287 1148 P CA 0.193 63.290 63.100 -0.005 0.000 0.792 1148 P CB 0.797 32.493 31.700 -0.007 0.000 1.163 1149 K N -1.971 118.423 120.400 -0.011 0.000 8.623 1149 K HA -0.180 4.140 4.320 0.000 0.000 0.494 1149 K C 0.392 176.981 176.600 -0.018 0.000 0.366 1149 K CA 2.068 58.347 56.287 -0.014 0.000 1.954 1149 K CB -2.483 30.009 32.500 -0.013 0.000 0.699 1149 K HN 0.495 nan 8.250 nan 0.000 0.968 1150 V N 2.572 122.476 119.914 -0.016 0.000 2.671 1150 V HA 0.420 4.540 4.120 0.000 0.000 0.292 1150 V C -0.778 175.311 176.094 -0.008 0.000 1.115 1150 V CA -0.564 61.725 62.300 -0.018 0.000 0.918 1150 V CB 1.384 33.192 31.823 -0.025 0.000 1.036 1150 V HN 0.922 nan 8.190 nan 0.000 0.445 1151 D N 3.561 123.957 120.400 -0.005 0.000 2.393 1151 D HA 0.292 4.932 4.640 0.000 0.000 0.246 1151 D C 1.532 177.837 176.300 0.008 0.000 1.275 1151 D CA 0.396 54.399 54.000 0.004 0.000 0.979 1151 D CB 1.092 41.895 40.800 0.006 0.000 1.101 1151 D HN 0.457 nan 8.370 nan 0.000 0.505 1152 G N -0.892 107.918 108.800 0.016 0.000 2.443 1152 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 1152 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 1152 G C 1.566 176.476 174.900 0.017 0.000 1.131 1152 G CA 0.600 45.711 45.100 0.018 0.000 0.775 1152 G HN 0.459 nan 8.290 nan 0.000 0.547 1153 L N -0.206 121.025 121.223 0.014 0.000 2.005 1153 L HA 0.027 4.367 4.340 0.000 0.000 0.207 1153 L C 2.734 179.608 176.870 0.007 0.000 1.072 1153 L CA 0.643 55.489 54.840 0.010 0.000 0.744 1153 L CB -0.645 41.417 42.059 0.004 0.000 0.895 1153 L HN 0.126 nan 8.230 nan 0.000 0.433 1154 L N -0.560 120.662 121.223 -0.000 0.000 2.046 1154 L HA -0.229 4.111 4.340 0.000 0.000 0.208 1154 L C 2.858 179.727 176.870 -0.001 0.000 1.077 1154 L CA 1.616 56.451 54.840 -0.009 0.000 0.747 1154 L CB -0.147 41.898 42.059 -0.022 0.000 0.896 1154 L HN 0.319 nan 8.230 nan 0.000 0.432 1155 S N -0.966 114.739 115.700 0.008 0.000 2.359 1155 S HA -0.224 4.246 4.470 0.000 0.000 0.224 1155 S C 1.871 176.504 174.600 0.055 0.000 1.035 1155 S CA 2.168 60.388 58.200 0.034 0.000 1.018 1155 S CB -0.244 62.974 63.200 0.031 0.000 0.876 1155 S HN 0.545 nan 8.310 nan 0.000 0.448 1156 T N 1.584 116.158 114.554 0.033 0.000 2.665 1156 T HA -0.156 4.194 4.350 0.000 0.000 0.268 1156 T C 1.881 176.616 174.700 0.058 0.000 1.035 1156 T CA 1.843 63.965 62.100 0.037 0.000 1.151 1156 T CB -0.337 68.547 68.868 0.027 0.000 0.862 1156 T HN 0.464 nan 8.240 nan 0.000 0.438 1157 K N 0.290 120.716 120.400 0.044 0.000 2.057 1157 K HA 0.019 4.340 4.320 0.000 0.000 0.207 1157 K C 2.423 179.063 176.600 0.066 0.000 1.049 1157 K CA 1.167 57.481 56.287 0.044 0.000 0.931 1157 K CB -0.168 32.344 32.500 0.020 0.000 0.714 1157 K HN 0.302 nan 8.250 nan 0.000 0.440 1158 M N 0.313 119.952 119.600 0.065 0.000 2.117 1158 M HA -0.184 4.297 4.480 0.000 0.000 0.262 1158 M C 2.144 178.610 176.300 0.278 0.000 1.065 1158 M CA 1.582 56.939 55.300 0.096 0.000 1.114 1158 M CB -0.283 32.288 32.600 -0.048 0.000 1.361 1158 M HN 0.182 nan 8.290 nan 0.000 0.408 1159 I N -0.481 120.246 120.570 0.261 0.000 2.179 1159 I HA -0.297 3.873 4.170 0.000 0.000 0.242 1159 I C 2.692 178.906 176.117 0.162 0.000 1.088 1159 I CA 1.268 62.683 61.300 0.192 0.000 1.357 1159 I CB -0.328 37.695 38.000 0.038 0.000 1.051 1159 I HN 0.271 nan 8.210 nan 0.000 0.409 1160 R N 0.217 120.807 120.500 0.150 0.000 2.057 1160 R HA -0.053 4.287 4.340 0.000 0.000 0.229 1160 R C 2.461 178.829 176.300 0.113 0.000 1.136 1160 R CA 0.944 57.129 56.100 0.142 0.000 0.952 1160 R CB -0.363 30.001 30.300 0.107 0.000 0.848 1160 R HN 0.278 nan 8.270 nan 0.000 0.430 1161 R N 0.765 121.324 120.500 0.098 0.000 2.066 1161 R HA -0.102 4.238 4.340 0.000 0.000 0.232 1161 R C 1.801 178.157 176.300 0.093 0.000 1.131 1161 R CA 1.482 57.629 56.100 0.078 0.000 0.955 1161 R CB -0.660 29.675 30.300 0.057 0.000 0.851 1161 R HN 0.279 nan 8.270 nan 0.000 0.432 1162 D N -0.360 120.124 120.400 0.139 0.000 2.213 1162 D HA -0.053 4.587 4.640 0.000 0.000 0.205 1162 D C 1.070 177.454 176.300 0.140 0.000 0.961 1162 D CA 0.563 54.660 54.000 0.163 0.000 0.853 1162 D CB 0.298 41.264 40.800 0.276 0.000 0.967 1162 D HN -0.022 nan 8.370 nan 0.000 0.496 1163 L N -0.853 120.447 121.223 0.129 0.000 2.664 1163 L HA 0.408 4.748 4.340 0.000 0.000 0.233 1163 L C 1.741 178.662 176.870 0.084 0.000 1.113 1163 L CA 0.674 55.555 54.840 0.068 0.000 0.896 1163 L CB 0.049 42.102 42.059 -0.010 0.000 1.163 1163 L HN 0.215 nan 8.230 nan 0.000 0.497 1164 G N -0.665 108.192 108.800 0.095 0.000 2.168 1164 G HA2 -0.401 3.559 3.960 0.000 0.000 0.257 1164 G HA3 -0.401 3.559 3.960 0.000 0.000 0.257 1164 G C 0.323 175.276 174.900 0.088 0.000 0.997 1164 G CA 0.390 45.534 45.100 0.073 0.000 0.708 1164 G HN 0.353 nan 8.290 nan 0.000 0.520 1165 Y N 1.853 122.153 120.300 0.001 0.000 2.650 1165 Y HA 0.341 4.891 4.550 0.000 0.000 0.331 1165 Y C 1.809 177.707 175.900 -0.004 0.000 1.165 1165 Y CA 1.389 59.489 58.100 -0.001 0.000 1.473 1165 Y CB 0.887 39.350 38.460 0.006 0.000 1.224 1165 Y HN 0.279 nan 8.280 nan 0.000 0.533 1166 T N -0.087 114.239 114.554 -0.380 0.000 3.040 1166 T HA 0.258 4.608 4.350 0.000 0.000 0.266 1166 T C 0.469 174.941 174.700 -0.380 0.000 1.005 1166 T CA -0.223 61.717 62.100 -0.266 0.000 0.906 1166 T CB -0.032 68.739 68.868 -0.163 0.000 1.082 1166 T HN 0.405 nan 8.240 nan 0.000 0.531 1167 S N 3.259 118.470 115.700 -0.815 0.000 2.614 1167 S HA 0.460 4.930 4.470 0.000 0.000 0.265 1167 S C -2.549 171.928 174.600 -0.204 0.000 1.303 1167 S CA -0.914 56.955 58.200 -0.552 0.000 1.000 1167 S CB 0.592 63.402 63.200 -0.651 0.000 0.935 1167 S HN 0.215 nan 8.310 nan 0.000 0.551 1168 P HA 0.239 nan 4.420 nan 0.000 0.267 1168 P C -1.005 176.269 177.300 -0.043 0.000 1.205 1168 P CA 0.297 63.324 63.100 -0.122 0.000 0.765 1168 P CB 0.121 31.708 31.700 -0.189 0.000 0.828 1169 I N 3.270 123.801 120.570 -0.065 0.000 2.410 1169 I HA 0.265 4.435 4.170 0.000 0.000 0.286 1169 I C -0.492 175.558 176.117 -0.111 0.000 1.009 1169 I CA -0.969 60.288 61.300 -0.071 0.000 1.111 1169 I CB 1.969 39.972 38.000 0.006 0.000 1.262 1169 I HN -0.045 nan 8.210 nan 0.000 0.443 1170 V N 5.815 125.636 119.914 -0.156 0.000 2.384 1170 V HA 0.486 4.606 4.120 0.000 0.000 0.287 1170 V C 0.593 176.729 176.094 0.071 0.000 1.020 1170 V CA -0.660 61.607 62.300 -0.056 0.000 0.850 1170 V CB 1.573 33.337 31.823 -0.098 0.000 0.987 1170 V HN 0.834 nan 8.190 nan 0.000 0.436 1171 A N 6.379 129.271 122.820 0.120 0.000 2.477 1171 A HA 0.567 4.887 4.320 0.000 0.000 0.246 1171 A C -0.219 177.480 177.584 0.190 0.000 1.078 1171 A CA -0.081 52.043 52.037 0.144 0.000 0.770 1171 A CB -0.013 19.076 19.000 0.149 0.000 1.011 1171 A HN 0.827 nan 8.150 nan 0.000 0.494 1172 L N 2.939 124.254 121.223 0.152 0.000 2.264 1172 L HA 0.434 4.774 4.340 0.000 0.000 0.287 1172 L C 0.453 177.387 176.870 0.106 0.000 1.039 1172 L CA -0.129 54.790 54.840 0.132 0.000 0.829 1172 L CB 1.042 43.159 42.059 0.097 0.000 1.211 1172 L HN 0.757 nan 8.230 nan 0.000 0.427 1173 T N 1.086 115.711 114.554 0.118 0.000 2.907 1173 T HA 0.596 4.946 4.350 0.000 0.000 0.292 1173 T C 0.627 175.328 174.700 0.003 0.000 1.043 1173 T CA 0.085 62.236 62.100 0.084 0.000 1.003 1173 T CB 1.979 70.915 68.868 0.114 0.000 1.084 1173 T HN 0.580 nan 8.240 nan 0.000 0.483 1174 A N 2.892 125.645 122.820 -0.113 0.000 2.095 1174 A HA 0.402 4.722 4.320 0.000 0.000 0.212 1174 A C 0.031 177.279 177.584 -0.561 0.000 1.162 1174 A CA 0.321 52.122 52.037 -0.393 0.000 0.753 1174 A CB -0.081 18.544 19.000 -0.626 0.000 0.840 1174 A HN 0.646 nan 8.150 nan 0.000 0.468 1175 F N -0.454 119.494 119.950 -0.004 0.000 2.359 1175 F HA 0.549 5.076 4.527 0.000 0.000 0.370 1175 F C 0.968 176.728 175.800 -0.068 0.000 1.077 1175 F CA -0.423 57.561 58.000 -0.027 0.000 1.136 1175 F CB 1.245 40.227 39.000 -0.030 0.000 1.387 1175 F HN 0.083 nan 8.300 nan 0.000 0.468 1176 A N 1.101 123.943 122.820 0.038 0.000 2.327 1176 A HA 0.277 4.597 4.320 0.000 0.000 0.228 1176 A C 0.888 178.399 177.584 -0.123 0.000 1.275 1176 A CA 0.343 52.308 52.037 -0.119 0.000 0.875 1176 A CB -1.577 17.390 19.000 -0.055 0.000 0.925 1176 A HN 0.729 nan 8.150 nan 0.000 0.493 1177 D N -0.717 119.675 120.400 -0.013 0.000 2.488 1177 D HA 0.335 4.975 4.640 0.000 0.000 0.238 1177 D C 0.980 177.231 176.300 -0.082 0.000 1.138 1177 D CA 0.512 54.499 54.000 -0.021 0.000 0.873 1177 D CB -0.363 40.447 40.800 0.018 0.000 1.183 1177 D HN 0.620 nan 8.370 nan 0.000 0.458 1178 D N 0.070 120.425 120.400 -0.074 0.000 2.190 1178 D HA -0.058 4.582 4.640 0.000 0.000 0.200 1178 D C 2.584 178.840 176.300 -0.073 0.000 0.992 1178 D CA 2.957 56.907 54.000 -0.084 0.000 0.854 1178 D CB -0.839 39.934 40.800 -0.045 0.000 0.936 1178 D HN 0.880 nan 8.370 nan 0.000 0.462 1179 S N 0.407 116.074 115.700 -0.056 0.000 2.343 1179 S HA -0.164 4.306 4.470 0.000 0.000 0.219 1179 S C 2.046 176.611 174.600 -0.060 0.000 1.033 1179 S CA 2.059 60.228 58.200 -0.052 0.000 1.014 1179 S CB -0.624 62.545 63.200 -0.050 0.000 0.915 1179 S HN 0.505 nan 8.310 nan 0.000 0.435 1180 N N 0.835 119.496 118.700 -0.064 0.000 2.223 1180 N HA 0.002 4.742 4.740 0.000 0.000 0.185 1180 N C 1.514 176.986 175.510 -0.063 0.000 1.016 1180 N CA 1.111 54.128 53.050 -0.056 0.000 0.863 1180 N CB -0.318 38.153 38.487 -0.026 0.000 0.983 1180 N HN 0.607 nan 8.380 nan 0.000 0.429 1181 I N 0.440 120.944 120.570 -0.111 0.000 2.142 1181 I HA -0.286 3.884 4.170 0.000 0.000 0.240 1181 I C 2.672 178.745 176.117 -0.073 0.000 1.078 1181 I CA 1.690 62.900 61.300 -0.150 0.000 1.343 1181 I CB -0.542 37.276 38.000 -0.303 0.000 1.046 1181 I HN 0.319 nan 8.210 nan 0.000 0.405 1182 K N 0.676 121.041 120.400 -0.059 0.000 2.074 1182 K HA -0.285 4.035 4.320 0.000 0.000 0.209 1182 K C 1.892 178.479 176.600 -0.023 0.000 1.048 1182 K CA 2.131 58.400 56.287 -0.030 0.000 0.926 1182 K CB -1.255 31.229 32.500 -0.027 0.000 0.713 1182 K HN 0.582 nan 8.250 nan 0.000 0.444 1183 E N -0.458 119.725 120.200 -0.028 0.000 2.160 1183 E HA -0.169 4.181 4.350 0.000 0.000 0.195 1183 E C 2.050 178.643 176.600 -0.011 0.000 0.991 1183 E CA 1.319 57.706 56.400 -0.021 0.000 0.810 1183 E CB -0.404 29.279 29.700 -0.029 0.000 0.742 1183 E HN 0.659 nan 8.360 nan 0.000 0.466 1184 C N 0.221 119.516 119.300 -0.008 0.000 2.466 1184 C HA -0.012 4.448 4.460 0.000 0.000 0.278 1184 C C 2.560 177.556 174.990 0.009 0.000 1.288 1184 C CA 0.210 59.233 59.018 0.008 0.000 1.722 1184 C CB -0.890 26.863 27.740 0.022 0.000 2.017 1184 C HN 0.470 nan 8.230 nan 0.000 0.488 1185 L N 0.584 121.811 121.223 0.006 0.000 2.083 1185 L HA -0.173 4.167 4.340 0.000 0.000 0.209 1185 L C 2.470 179.340 176.870 0.001 0.000 1.083 1185 L CA 1.605 56.448 54.840 0.005 0.000 0.752 1185 L CB -0.685 41.379 42.059 0.007 0.000 0.899 1185 L HN 0.398 nan 8.230 nan 0.000 0.433 1186 E N -0.413 119.786 120.200 -0.001 0.000 2.274 1186 E HA -0.151 4.199 4.350 0.000 0.000 0.194 1186 E C 2.191 178.792 176.600 0.000 0.000 0.996 1186 E CA 1.083 57.482 56.400 -0.002 0.000 0.840 1186 E CB 0.091 29.787 29.700 -0.006 0.000 0.772 1186 E HN 0.438 nan 8.360 nan 0.000 0.491 1187 S N -1.319 114.383 115.700 0.003 0.000 2.527 1187 S HA 0.092 4.562 4.470 0.000 0.000 0.222 1187 S C 1.541 176.149 174.600 0.013 0.000 0.985 1187 S CA 0.608 58.812 58.200 0.007 0.000 0.921 1187 S CB 0.555 63.760 63.200 0.009 0.000 0.772 1187 S HN 0.314 nan 8.310 nan 0.000 0.529 1188 G N 0.534 109.340 108.800 0.010 0.000 2.205 1188 G HA2 -0.142 3.819 3.960 0.000 0.000 0.180 1188 G HA3 -0.142 3.819 3.960 0.000 0.000 0.180 1188 G C -0.006 174.897 174.900 0.005 0.000 1.004 1188 G CA -0.101 45.006 45.100 0.012 0.000 0.670 1188 G HN 0.445 nan 8.290 nan 0.000 0.496 1189 M N 1.127 120.729 119.600 0.002 0.000 2.247 1189 M HA 0.344 4.825 4.480 0.000 0.000 0.326 1189 M C 1.134 177.413 176.300 -0.036 0.000 1.134 1189 M CA 0.210 55.505 55.300 -0.009 0.000 1.136 1189 M CB 0.507 33.116 32.600 0.014 0.000 1.454 1189 M HN 0.331 nan 8.290 nan 0.000 0.467 1190 N N -0.305 118.341 118.700 -0.089 0.000 2.240 1190 N HA 0.296 5.036 4.740 0.000 0.000 0.240 1190 N C -0.223 175.166 175.510 -0.202 0.000 1.277 1190 N CA -0.186 52.768 53.050 -0.160 0.000 0.873 1190 N CB 1.415 39.745 38.487 -0.262 0.000 1.222 1190 N HN 0.804 nan 8.380 nan 0.000 0.507 1191 G N 0.633 109.400 108.800 -0.055 0.000 2.506 1191 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 1191 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 1191 G C -2.191 172.839 174.900 0.217 0.000 1.425 1191 G CA -0.907 44.232 45.100 0.064 0.000 0.788 1191 G HN 0.216 nan 8.290 nan 0.000 0.490 1192 F N -1.087 118.915 119.950 0.088 0.000 2.641 1192 F HA 0.847 5.374 4.527 0.000 0.000 0.308 1192 F C -1.872 173.995 175.800 0.111 0.000 1.105 1192 F CA -1.470 56.583 58.000 0.089 0.000 0.964 1192 F CB 1.521 40.561 39.000 0.067 0.000 1.294 1192 F HN 0.454 nan 8.300 nan 0.000 0.442 1193 L N 3.564 124.879 121.223 0.154 0.000 2.356 1193 L HA 0.591 4.931 4.340 0.000 0.000 0.277 1193 L C -0.222 176.780 176.870 0.220 0.000 0.996 1193 L CA -0.953 53.931 54.840 0.073 0.000 0.822 1193 L CB 2.406 44.510 42.059 0.075 0.000 1.256 1193 L HN 0.915 nan 8.230 nan 0.000 0.413 1194 S N 1.955 117.786 115.700 0.219 0.000 2.584 1194 S HA 0.478 4.948 4.470 0.000 0.000 0.273 1194 S C -0.394 174.244 174.600 0.063 0.000 1.311 1194 S CA -0.950 57.354 58.200 0.173 0.000 1.034 1194 S CB 1.360 64.668 63.200 0.181 0.000 0.939 1194 S HN 0.465 nan 8.310 nan 0.000 0.513 1195 K N 1.945 122.356 120.400 0.018 0.000 2.143 1195 K HA 0.458 4.778 4.320 0.000 0.000 0.272 1195 K C -2.398 174.180 176.600 -0.037 0.000 1.001 1195 K CA -1.822 54.453 56.287 -0.020 0.000 0.915 1195 K CB 0.391 32.865 32.500 -0.043 0.000 1.047 1195 K HN 0.525 nan 8.250 nan 0.000 0.458 1196 P HA 0.111 nan 4.420 nan 0.000 0.276 1196 P C -0.352 176.934 177.300 -0.024 0.000 1.230 1196 P CA -0.432 62.650 63.100 -0.030 0.000 0.776 1196 P CB 0.420 32.102 31.700 -0.029 0.000 0.888 1197 I N 2.664 123.215 120.570 -0.032 0.000 2.775 1197 I HA -0.003 4.167 4.170 0.000 0.000 0.290 1197 I C 1.086 177.178 176.117 -0.042 0.000 1.203 1197 I CA 0.315 61.591 61.300 -0.040 0.000 1.433 1197 I CB -0.749 37.208 38.000 -0.072 0.000 1.354 1197 I HN 0.328 nan 8.210 nan 0.000 0.579 1198 K N 5.646 126.022 120.400 -0.039 0.000 2.206 1198 K HA 0.330 4.650 4.320 0.000 0.000 0.264 1198 K C 0.929 177.500 176.600 -0.049 0.000 0.967 1198 K CA -0.656 55.609 56.287 -0.037 0.000 0.844 1198 K CB 2.078 34.563 32.500 -0.025 0.000 1.099 1198 K HN 0.338 nan 8.250 nan 0.000 0.441 1199 R N 3.369 123.841 120.500 -0.046 0.000 2.096 1199 R HA -0.125 4.215 4.340 0.000 0.000 0.240 1199 R C -0.947 175.327 176.300 -0.042 0.000 1.139 1199 R CA 1.942 58.012 56.100 -0.050 0.000 0.952 1199 R CB -0.747 29.530 30.300 -0.038 0.000 0.854 1199 R HN 0.450 nan 8.270 nan 0.000 0.436 1200 P HA -0.173 nan 4.420 nan 0.000 0.216 1200 P C 0.456 177.732 177.300 -0.038 0.000 1.150 1200 P CA 1.369 64.453 63.100 -0.027 0.000 0.837 1200 P CB 0.022 31.709 31.700 -0.021 0.000 0.786 1201 K N -0.438 119.934 120.400 -0.046 0.000 2.057 1201 K HA -0.046 4.274 4.320 0.000 0.000 0.206 1201 K C 2.007 178.572 176.600 -0.060 0.000 1.050 1201 K CA 0.726 56.975 56.287 -0.062 0.000 0.935 1201 K CB -1.369 31.091 32.500 -0.067 0.000 0.715 1201 K HN 0.185 nan 8.250 nan 0.000 0.439 1202 L N 1.949 123.135 121.223 -0.062 0.000 2.012 1202 L HA -0.206 4.134 4.340 0.000 0.000 0.210 1202 L C 2.371 179.201 176.870 -0.066 0.000 1.073 1202 L CA 1.817 56.615 54.840 -0.069 0.000 0.748 1202 L CB -0.469 41.510 42.059 -0.133 0.000 0.891 1202 L HN 0.210 nan 8.230 nan 0.000 0.431 1203 K N -0.752 119.610 120.400 -0.063 0.000 2.020 1203 K HA -0.213 4.107 4.320 0.000 0.000 0.212 1203 K C 1.869 178.432 176.600 -0.062 0.000 1.050 1203 K CA 2.335 58.591 56.287 -0.052 0.000 0.929 1203 K CB -0.116 32.383 32.500 -0.001 0.000 0.714 1203 K HN 0.355 nan 8.250 nan 0.000 0.443 1204 T N 2.233 116.751 114.554 -0.059 0.000 2.684 1204 T HA -0.154 4.196 4.350 0.000 0.000 0.267 1204 T C 1.870 176.484 174.700 -0.144 0.000 1.036 1204 T CA 1.337 63.384 62.100 -0.088 0.000 1.148 1204 T CB -0.100 68.716 68.868 -0.087 0.000 0.863 1204 T HN 0.162 nan 8.240 nan 0.000 0.436 1205 I N 0.908 121.420 120.570 -0.096 0.000 2.163 1205 I HA -0.132 4.038 4.170 0.000 0.000 0.243 1205 I C 2.382 178.456 176.117 -0.072 0.000 1.085 1205 I CA 1.418 62.691 61.300 -0.044 0.000 1.347 1205 I CB -1.018 37.072 38.000 0.149 0.000 1.044 1205 I HN 0.292 nan 8.210 nan 0.000 0.408 1206 L N -0.006 121.152 121.223 -0.108 0.000 2.012 1206 L HA -0.242 4.098 4.340 0.000 0.000 0.210 1206 L C 2.578 179.320 176.870 -0.213 0.000 1.073 1206 L CA 1.743 56.410 54.840 -0.288 0.000 0.748 1206 L CB -1.011 40.584 42.059 -0.774 0.000 0.891 1206 L HN 0.221 nan 8.230 nan 0.000 0.431 1207 T N -0.813 113.685 114.554 -0.093 0.000 2.720 1207 T HA -0.208 4.142 4.350 0.000 0.000 0.268 1207 T C 1.755 176.423 174.700 -0.054 0.000 1.037 1207 T CA 1.519 63.678 62.100 0.099 0.000 1.144 1207 T CB -0.165 68.747 68.868 0.073 0.000 0.864 1207 T HN 0.391 nan 8.240 nan 0.000 0.444 1208 E N -0.268 119.768 120.200 -0.274 0.000 2.072 1208 E HA 0.010 4.360 4.350 0.000 0.000 0.190 1208 E C 1.386 177.726 176.600 -0.433 0.000 0.982 1208 E CA 1.004 57.088 56.400 -0.526 0.000 0.803 1208 E CB -0.023 29.001 29.700 -1.127 0.000 0.755 1208 E HN 0.589 nan 8.360 nan 0.000 0.453 1209 F N -1.377 118.572 119.950 -0.001 0.000 2.752 1209 F HA 0.223 4.750 4.527 0.000 0.000 0.310 1209 F C 0.842 176.635 175.800 -0.011 0.000 1.097 1209 F CA -0.828 57.163 58.000 -0.015 0.000 1.238 1209 F CB 0.866 39.840 39.000 -0.044 0.000 1.061 1209 F HN -0.060 nan 8.300 nan 0.000 0.591 1210 C N 3.265 122.652 119.300 0.145 0.000 2.289 1210 C HA 0.742 5.202 4.460 0.000 0.000 0.340 1210 C C 1.028 176.107 174.990 0.148 0.000 1.152 1210 C CA -1.085 58.004 59.018 0.118 0.000 1.650 1210 C CB -1.785 25.989 27.740 0.055 0.000 2.203 1210 C HN 0.334 nan 8.230 nan 0.000 0.511 1211 A N 5.010 127.898 122.820 0.115 0.000 2.498 1211 A HA 0.479 4.800 4.320 0.000 0.000 0.239 1211 A C 1.389 179.041 177.584 0.113 0.000 1.068 1211 A CA 0.779 52.874 52.037 0.096 0.000 0.766 1211 A CB -0.095 18.941 19.000 0.060 0.000 1.003 1211 A HN 2.600 nan 8.150 nan 0.000 0.497 1212 A N 0.245 123.122 122.820 0.095 0.000 3.396 1212 A HA -0.229 4.091 4.320 0.000 0.000 0.267 1212 A C 0.372 178.026 177.584 0.117 0.000 1.139 1212 A CA 1.305 53.392 52.037 0.083 0.000 1.115 1212 A CB -2.686 16.357 19.000 0.072 0.000 1.133 1212 A HN 2.203 nan 8.150 nan 0.000 0.920 1213 Y N 1.337 121.658 120.300 0.034 0.000 2.544 1213 Y HA 0.452 5.002 4.550 0.000 0.000 0.330 1213 Y C 0.896 176.809 175.900 0.021 0.000 1.136 1213 Y CA 1.257 59.378 58.100 0.035 0.000 1.417 1213 Y CB -0.236 38.250 38.460 0.043 0.000 1.229 1213 Y HN 1.224 nan 8.280 nan 0.000 0.532 1214 Q N 0.000 119.475 119.800 -0.541 0.000 2.315 1214 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1214 Q CA 0.000 55.497 55.803 -0.511 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