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 3mo8_1_A DATA FIRST_RESID 1078 DATA SEQUENCE GEDSPLDALD LVWAKCRGYP SYPALIIDPK MPREGMFHHG VPIPVPPLEV DATA SEQUENCE LKLGEQMTQE AREHLYLVLF FDNKRTWQWL PRTKLVPLGV NQDLDKEKML DATA SEQUENCE EGRKSNIRKS VQIAYHRALQ HRSKVQG 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 1078 G HA2 0.000 nan 3.960 nan 0.000 0.244 1078 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1078 G C 0.000 174.919 174.900 0.032 0.000 0.946 1078 G CA 0.000 45.120 45.100 0.033 0.000 0.502 1079 E N 1.868 122.082 120.200 0.022 0.000 2.418 1079 E HA 0.042 4.388 4.350 -0.007 0.000 0.197 1079 E C 1.696 178.304 176.600 0.013 0.000 1.026 1079 E CA 1.525 57.938 56.400 0.022 0.000 0.862 1079 E CB -0.653 29.059 29.700 0.019 0.000 0.799 1079 E HN 0.667 nan 8.360 nan 0.000 0.518 1080 D N -0.213 120.186 120.400 -0.002 0.000 2.360 1080 D HA -0.017 4.619 4.640 -0.007 0.000 0.210 1080 D C 0.679 176.958 176.300 -0.035 0.000 1.047 1080 D CA 0.708 54.697 54.000 -0.018 0.000 0.854 1080 D CB -0.021 40.760 40.800 -0.032 0.000 0.936 1080 D HN 0.335 nan 8.370 nan 0.000 0.514 1081 S N 0.689 116.377 115.700 -0.020 0.000 2.475 1081 S HA 0.428 4.893 4.470 -0.007 0.000 0.298 1081 S C -1.759 172.907 174.600 0.109 0.000 1.119 1081 S CA -1.089 57.120 58.200 0.016 0.000 1.085 1081 S CB 2.441 65.631 63.200 -0.018 0.000 1.028 1081 S HN -0.235 nan 8.310 nan 0.000 0.489 1082 P HA 0.071 nan 4.420 nan 0.000 0.221 1082 P C -0.179 177.159 177.300 0.065 0.000 1.150 1082 P CA 0.536 63.690 63.100 0.091 0.000 0.800 1082 P CB -0.058 31.694 31.700 0.086 0.000 0.787 1083 L N 0.262 121.527 121.223 0.071 0.000 2.344 1083 L HA 0.391 4.727 4.340 -0.007 0.000 0.272 1083 L C 0.356 177.257 176.870 0.052 0.000 1.035 1083 L CA -0.113 54.683 54.840 -0.074 0.000 0.807 1083 L CB 0.654 42.426 42.059 -0.478 0.000 1.237 1083 L HN -0.242 nan 8.230 nan 0.000 0.442 1084 D N 0.599 121.004 120.400 0.009 0.000 2.340 1084 D HA 0.581 5.217 4.640 -0.007 0.000 0.240 1084 D C -0.327 175.989 176.300 0.026 0.000 1.001 1084 D CA -0.411 53.618 54.000 0.049 0.000 0.888 1084 D CB 1.919 42.738 40.800 0.033 0.000 1.310 1084 D HN 0.640 nan 8.370 nan 0.000 0.474 1085 A N 1.426 124.272 122.820 0.042 0.000 2.565 1085 A HA 0.262 4.578 4.320 -0.007 0.000 0.237 1085 A C 1.106 178.654 177.584 -0.061 0.000 1.053 1085 A CA 0.301 52.336 52.037 -0.005 0.000 0.755 1085 A CB -0.373 18.624 19.000 -0.004 0.000 0.980 1085 A HN 0.799 nan 8.150 nan 0.000 0.506 1086 L N -0.395 120.772 121.223 -0.094 0.000 4.950 1086 L HA -0.179 4.157 4.340 -0.007 0.000 0.413 1086 L C -0.404 176.439 176.870 -0.045 0.000 1.020 1086 L CA 0.414 55.189 54.840 -0.108 0.000 1.239 1086 L CB -2.056 39.859 42.059 -0.241 0.000 2.004 1086 L HN 0.674 nan 8.230 nan 0.000 0.658 1087 D N 1.390 121.758 120.400 -0.053 0.000 2.389 1087 D HA 0.466 5.101 4.640 -0.007 0.000 0.247 1087 D C 0.359 176.616 176.300 -0.071 0.000 1.128 1087 D CA 0.057 54.031 54.000 -0.045 0.000 0.884 1087 D CB 0.967 41.729 40.800 -0.063 0.000 1.194 1087 D HN 0.125 nan 8.370 nan 0.000 0.441 1088 L N 2.266 123.456 121.223 -0.055 0.000 2.290 1088 L HA 0.365 4.701 4.340 -0.007 0.000 0.284 1088 L C 0.182 176.989 176.870 -0.105 0.000 1.078 1088 L CA -0.601 54.189 54.840 -0.084 0.000 0.815 1088 L CB 0.853 42.844 42.059 -0.114 0.000 1.162 1088 L HN 0.149 nan 8.230 nan 0.000 0.435 1089 V N -0.857 118.985 119.914 -0.119 0.000 3.078 1089 V HA 0.523 4.639 4.120 -0.007 0.000 0.311 1089 V C -1.245 174.778 176.094 -0.119 0.000 1.138 1089 V CA -1.128 61.123 62.300 -0.081 0.000 1.007 1089 V CB 1.667 33.464 31.823 -0.044 0.000 1.045 1089 V HN 0.647 nan 8.190 nan 0.000 0.432 1090 W N 1.543 122.888 121.300 0.075 0.000 2.311 1090 W HA 0.733 5.390 4.660 -0.005 0.000 0.310 1090 W C 0.394 176.986 176.519 0.121 0.000 1.274 1090 W CA 0.149 57.563 57.345 0.114 0.000 1.215 1090 W CB 1.312 30.825 29.460 0.087 0.000 1.227 1090 W HN 0.944 nan 8.180 nan 0.000 0.523 1091 A N 3.833 126.902 122.820 0.416 0.000 2.304 1091 A HA 0.614 4.930 4.320 -0.007 0.000 0.314 1091 A C -0.959 176.881 177.584 0.428 0.000 1.187 1091 A CA -0.967 51.277 52.037 0.345 0.000 0.810 1091 A CB 1.031 20.172 19.000 0.234 0.000 1.183 1091 A HN 0.446 nan 8.150 nan 0.000 0.487 1092 K N 2.347 122.934 120.400 0.311 0.000 2.334 1092 K HA 0.501 4.817 4.320 -0.007 0.000 0.265 1092 K C -1.122 175.632 176.600 0.257 0.000 1.039 1092 K CA -0.130 56.320 56.287 0.271 0.000 0.920 1092 K CB 0.246 32.862 32.500 0.193 0.000 1.160 1092 K HN 0.644 nan 8.250 nan 0.000 0.451 1093 C N 3.696 123.170 119.300 0.290 0.000 2.466 1093 C HA 0.411 4.867 4.460 -0.007 0.000 0.379 1093 C C 0.452 175.582 174.990 0.232 0.000 1.251 1093 C CA -0.815 58.373 59.018 0.283 0.000 2.263 1093 C CB 0.285 28.233 27.740 0.346 0.000 2.511 1093 C HN 0.830 nan 8.230 nan 0.000 0.573 1094 R N 1.171 121.771 120.500 0.168 0.000 2.504 1094 R HA 0.294 4.630 4.340 -0.007 0.000 0.291 1094 R C 1.400 177.716 176.300 0.026 0.000 0.974 1094 R CA 1.606 57.761 56.100 0.092 0.000 1.077 1094 R CB -0.187 30.154 30.300 0.068 0.000 0.926 1094 R HN 1.187 nan 8.270 nan 0.000 0.407 1095 G N 2.549 111.337 108.800 -0.019 0.000 2.205 1095 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.261 1095 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.261 1095 G C -0.541 174.217 174.900 -0.236 0.000 0.980 1095 G CA 0.269 45.285 45.100 -0.140 0.000 0.632 1095 G HN 0.573 nan 8.290 nan 0.000 0.533 1096 Y N 1.782 122.093 120.300 0.018 0.000 2.457 1096 Y HA 0.573 5.119 4.550 -0.006 0.000 0.333 1096 Y C -1.544 174.389 175.900 0.055 0.000 1.119 1096 Y CA -2.197 55.912 58.100 0.015 0.000 1.143 1096 Y CB 1.493 39.932 38.460 -0.035 0.000 1.230 1096 Y HN -0.030 nan 8.280 nan 0.000 0.469 1097 P HA 0.034 nan 4.420 nan 0.000 0.270 1097 P C -0.591 176.863 177.300 0.258 0.000 1.223 1097 P CA -0.205 63.010 63.100 0.191 0.000 0.785 1097 P CB 0.708 32.510 31.700 0.170 0.000 0.923 1098 S N 0.809 116.627 115.700 0.197 0.000 2.558 1098 S HA 0.057 4.523 4.470 -0.007 0.000 0.291 1098 S C -0.291 174.633 174.600 0.540 0.000 1.306 1098 S CA 0.523 58.913 58.200 0.317 0.000 1.056 1098 S CB -0.539 62.748 63.200 0.145 0.000 0.836 1098 S HN 0.434 nan 8.310 nan 0.000 0.504 1099 Y N 2.843 123.441 120.300 0.497 0.000 2.457 1099 Y HA 0.388 4.933 4.550 -0.007 0.000 0.343 1099 Y C -2.690 173.431 175.900 0.368 0.000 0.994 1099 Y CA -2.385 55.956 58.100 0.402 0.000 1.031 1099 Y CB 1.772 40.289 38.460 0.095 0.000 1.246 1099 Y HN 0.426 nan 8.280 nan 0.000 0.449 1100 P HA 0.336 nan 4.420 nan 0.000 0.268 1100 P C -1.311 176.213 177.300 0.374 0.000 1.204 1100 P CA 0.396 63.443 63.100 -0.089 0.000 0.768 1100 P CB 0.856 32.377 31.700 -0.299 0.000 0.842 1101 A N 2.874 125.811 122.820 0.196 0.000 2.602 1101 A HA 0.733 5.049 4.320 -0.007 0.000 0.290 1101 A C -2.007 175.508 177.584 -0.114 0.000 1.114 1101 A CA -0.520 51.489 52.037 -0.047 0.000 0.683 1101 A CB 0.995 19.796 19.000 -0.333 0.000 1.281 1101 A HN 0.466 nan 8.150 nan 0.000 0.416 1102 L N 0.922 121.896 121.223 -0.414 0.000 2.356 1102 L HA 0.664 5.000 4.340 -0.007 0.000 0.277 1102 L C -0.817 175.855 176.870 -0.331 0.000 0.996 1102 L CA -0.393 54.237 54.840 -0.350 0.000 0.822 1102 L CB 1.210 42.940 42.059 -0.548 0.000 1.256 1102 L HN 0.611 nan 8.230 nan 0.000 0.413 1103 I N 5.578 126.019 120.570 -0.217 0.000 2.588 1103 I HA 0.206 4.372 4.170 -0.007 0.000 0.283 1103 I C -0.290 175.750 176.117 -0.129 0.000 1.119 1103 I CA 0.017 61.222 61.300 -0.158 0.000 1.419 1103 I CB 0.557 38.499 38.000 -0.097 0.000 1.394 1103 I HN 0.379 nan 8.210 nan 0.000 0.562 1104 I N 4.829 125.342 120.570 -0.094 0.000 2.509 1104 I HA 0.203 4.369 4.170 -0.007 0.000 0.293 1104 I C -0.234 175.874 176.117 -0.015 0.000 1.020 1104 I CA -0.572 60.704 61.300 -0.040 0.000 1.088 1104 I CB 1.749 39.792 38.000 0.070 0.000 1.267 1104 I HN 0.477 nan 8.210 nan 0.000 0.430 1105 D N 8.284 128.685 120.400 0.002 0.000 2.358 1105 D HA 0.175 4.811 4.640 -0.007 0.000 0.258 1105 D C -1.592 174.718 176.300 0.018 0.000 1.223 1105 D CA -1.729 52.286 54.000 0.025 0.000 0.886 1105 D CB 1.541 42.355 40.800 0.022 0.000 1.120 1105 D HN 0.195 nan 8.370 nan 0.000 0.482 1106 P HA -0.072 nan 4.420 nan 0.000 0.230 1106 P C 0.352 177.677 177.300 0.041 0.000 1.158 1106 P CA 0.849 63.983 63.100 0.057 0.000 0.769 1106 P CB 0.259 32.097 31.700 0.231 0.000 0.807 1107 K N -0.276 120.148 120.400 0.040 0.000 2.410 1107 K HA 0.183 4.499 4.320 -0.007 0.000 0.200 1107 K C 1.154 177.761 176.600 0.012 0.000 1.023 1107 K CA -0.237 56.065 56.287 0.024 0.000 1.149 1107 K CB -0.270 32.248 32.500 0.030 0.000 0.859 1107 K HN 0.311 nan 8.250 nan 0.000 0.514 1108 M N 0.619 120.223 119.600 0.007 0.000 2.240 1108 M HA 0.176 4.652 4.480 -0.007 0.000 0.317 1108 M C -2.326 173.972 176.300 -0.004 0.000 1.087 1108 M CA -1.291 54.010 55.300 0.001 0.000 1.176 1108 M CB -0.612 31.986 32.600 -0.003 0.000 1.439 1108 M HN -0.294 nan 8.290 nan 0.000 0.452 1109 P HA 0.043 nan 4.420 nan 0.000 0.262 1109 P C -0.105 177.188 177.300 -0.012 0.000 1.182 1109 P CA -0.084 63.014 63.100 -0.003 0.000 0.761 1109 P CB 0.398 32.100 31.700 0.004 0.000 0.795 1110 R N 3.173 123.666 120.500 -0.012 0.000 2.189 1110 R HA -0.089 4.247 4.340 -0.007 0.000 0.218 1110 R C 1.526 177.817 176.300 -0.016 0.000 1.074 1110 R CA 0.973 57.062 56.100 -0.019 0.000 0.991 1110 R CB -0.397 29.892 30.300 -0.018 0.000 0.883 1110 R HN 0.625 nan 8.270 nan 0.000 0.457 1111 E N 0.719 120.914 120.200 -0.008 0.000 2.502 1111 E HA 0.048 4.393 4.350 -0.007 0.000 0.194 1111 E C 0.457 177.048 176.600 -0.014 0.000 1.062 1111 E CA 0.775 57.173 56.400 -0.003 0.000 0.867 1111 E CB 0.060 29.765 29.700 0.009 0.000 0.888 1111 E HN 0.202 nan 8.360 nan 0.000 0.510 1112 G N 1.079 109.861 108.800 -0.031 0.000 2.603 1112 G HA2 0.033 3.989 3.960 -0.007 0.000 0.686 1112 G HA3 0.033 3.989 3.960 -0.007 0.000 0.686 1112 G C -0.500 174.351 174.900 -0.081 0.000 1.286 1112 G CA -0.243 44.810 45.100 -0.077 0.000 0.871 1112 G HN 0.494 nan 8.290 nan 0.000 0.568 1113 M N -1.612 117.886 119.600 -0.170 0.000 2.643 1113 M HA 0.825 5.301 4.480 -0.007 0.000 0.276 1113 M C -1.943 174.185 176.300 -0.287 0.000 1.200 1113 M CA -1.077 54.157 55.300 -0.109 0.000 0.863 1113 M CB 1.833 34.429 32.600 -0.007 0.000 1.711 1113 M HN 0.634 nan 8.290 nan 0.000 0.492 1114 F N 0.832 120.808 119.950 0.042 0.000 2.469 1114 F HA 0.517 5.045 4.527 0.001 0.000 0.332 1114 F C -0.394 175.452 175.800 0.076 0.000 1.103 1114 F CA -0.275 57.756 58.000 0.051 0.000 0.979 1114 F CB 1.333 40.343 39.000 0.016 0.000 1.137 1114 F HN 0.690 nan 8.300 nan 0.000 0.463 1115 H N 3.202 122.360 119.070 0.147 0.000 2.638 1115 H HA 0.293 4.844 4.556 -0.007 0.000 0.303 1115 H C -0.102 175.297 175.328 0.119 0.000 1.034 1115 H CA -0.611 55.481 56.048 0.074 0.000 1.225 1115 H CB -0.167 29.659 29.762 0.107 0.000 1.394 1115 H HN 0.561 nan 8.280 nan 0.000 0.477 1116 H N 4.025 122.963 119.070 -0.220 0.000 2.527 1116 H HA -0.223 4.329 4.556 -0.007 0.000 0.321 1116 H C 1.432 176.717 175.328 -0.071 0.000 1.092 1116 H CA 1.385 57.317 56.048 -0.193 0.000 1.118 1116 H CB -1.291 28.277 29.762 -0.323 0.000 1.536 1116 H HN 1.129 nan 8.280 nan 0.000 0.407 1117 G N -1.378 107.474 108.800 0.086 0.000 2.205 1117 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.261 1117 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.261 1117 G C 0.327 175.384 174.900 0.261 0.000 0.980 1117 G CA 0.242 45.398 45.100 0.093 0.000 0.632 1117 G HN 0.490 nan 8.290 nan 0.000 0.533 1118 V N 3.274 123.342 119.914 0.257 0.000 2.407 1118 V HA 0.500 4.616 4.120 -0.007 0.000 0.278 1118 V C -1.530 174.697 176.094 0.222 0.000 1.037 1118 V CA -1.591 60.837 62.300 0.215 0.000 0.900 1118 V CB 1.649 33.508 31.823 0.059 0.000 0.983 1118 V HN 0.208 nan 8.190 nan 0.000 0.459 1119 P HA 0.258 nan 4.420 nan 0.000 0.276 1119 P C -0.922 176.310 177.300 -0.114 0.000 1.235 1119 P CA -0.154 62.767 63.100 -0.297 0.000 0.772 1119 P CB 0.945 32.472 31.700 -0.287 0.000 0.871 1120 I N 5.445 125.927 120.570 -0.147 0.000 2.321 1120 I HA 0.301 4.467 4.170 -0.007 0.000 0.291 1120 I C -2.114 173.965 176.117 -0.063 0.000 0.998 1120 I CA -3.138 58.129 61.300 -0.055 0.000 1.227 1120 I CB 0.613 38.600 38.000 -0.022 0.000 1.368 1120 I HN 0.122 nan 8.210 nan 0.000 0.466 1121 P HA 0.126 nan 4.420 nan 0.000 0.271 1121 P C -0.288 177.097 177.300 0.142 0.000 1.216 1121 P CA -0.242 62.885 63.100 0.045 0.000 0.771 1121 P CB 0.629 32.358 31.700 0.047 0.000 0.864 1122 V N 6.405 126.369 119.914 0.084 0.000 2.508 1122 V HA 0.134 4.250 4.120 -0.007 0.000 0.281 1122 V C -1.853 174.239 176.094 -0.005 0.000 1.041 1122 V CA -1.349 60.971 62.300 0.033 0.000 1.016 1122 V CB 0.225 32.039 31.823 -0.014 0.000 0.984 1122 V HN 0.567 nan 8.190 nan 0.000 0.478 1123 P HA 0.185 nan 4.420 nan 0.000 0.263 1123 P C -2.540 174.499 177.300 -0.435 0.000 1.195 1123 P CA -0.891 61.788 63.100 -0.702 0.000 0.762 1123 P CB -0.144 31.165 31.700 -0.652 0.000 0.799 1124 P HA 0.061 nan 4.420 nan 0.000 0.269 1124 P C 1.006 178.178 177.300 -0.213 0.000 1.209 1124 P CA 0.047 63.000 63.100 -0.245 0.000 0.776 1124 P CB 0.455 32.036 31.700 -0.200 0.000 0.876 1125 L N 1.611 122.761 121.223 -0.123 0.000 2.079 1125 L HA -0.269 4.067 4.340 -0.007 0.000 0.210 1125 L C 2.797 179.617 176.870 -0.082 0.000 1.081 1125 L CA 2.367 57.153 54.840 -0.091 0.000 0.752 1125 L CB -1.335 40.688 42.059 -0.061 0.000 0.896 1125 L HN 0.467 nan 8.230 nan 0.000 0.433 1126 E N -0.065 120.090 120.200 -0.075 0.000 2.118 1126 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 1126 E C 2.182 178.754 176.600 -0.047 0.000 0.992 1126 E CA 1.814 58.183 56.400 -0.052 0.000 0.804 1126 E CB -1.043 28.637 29.700 -0.033 0.000 0.741 1126 E HN 0.313 nan 8.360 nan 0.000 0.458 1127 V N 0.789 120.645 119.914 -0.097 0.000 2.307 1127 V HA -0.206 3.910 4.120 -0.007 0.000 0.245 1127 V C 2.752 178.920 176.094 0.123 0.000 1.045 1127 V CA 1.761 64.028 62.300 -0.056 0.000 1.024 1127 V CB -0.458 31.093 31.823 -0.453 0.000 0.651 1127 V HN 0.555 nan 8.190 nan 0.000 0.449 1128 L N -0.126 121.106 121.223 0.015 0.000 2.046 1128 L HA -0.209 4.127 4.340 -0.007 0.000 0.208 1128 L C 2.605 179.437 176.870 -0.063 0.000 1.077 1128 L CA 1.883 56.773 54.840 0.084 0.000 0.747 1128 L CB -0.610 41.451 42.059 0.002 0.000 0.896 1128 L HN 0.312 nan 8.230 nan 0.000 0.432 1129 K N 0.632 120.985 120.400 -0.079 0.000 2.057 1129 K HA -0.197 4.119 4.320 -0.007 0.000 0.206 1129 K C 1.956 178.458 176.600 -0.164 0.000 1.050 1129 K CA 1.285 57.505 56.287 -0.113 0.000 0.935 1129 K CB -0.426 32.028 32.500 -0.078 0.000 0.715 1129 K HN 0.031 nan 8.250 nan 0.000 0.439 1130 L N 0.449 121.594 121.223 -0.131 0.000 2.046 1130 L HA 0.036 4.372 4.340 -0.007 0.000 0.208 1130 L C 2.093 178.724 176.870 -0.399 0.000 1.077 1130 L CA 2.346 57.090 54.840 -0.159 0.000 0.747 1130 L CB -1.174 40.862 42.059 -0.040 0.000 0.896 1130 L HN 0.333 nan 8.230 nan 0.000 0.432 1131 G N -1.271 107.106 108.800 -0.705 0.000 2.422 1131 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.218 1131 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.218 1131 G C 1.502 175.697 174.900 -1.176 0.000 1.146 1131 G CA 0.792 44.743 45.100 -1.915 0.000 0.769 1131 G HN 0.547 nan 8.290 nan 0.000 0.547 1132 E N 0.038 119.833 120.200 -0.676 0.000 2.077 1132 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 1132 E C 2.520 178.928 176.600 -0.319 0.000 0.989 1132 E CA 1.157 57.309 56.400 -0.413 0.000 0.800 1132 E CB -0.128 29.421 29.700 -0.252 0.000 0.746 1132 E HN 0.584 nan 8.360 nan 0.000 0.452 1133 Q N -0.248 119.382 119.800 -0.282 0.000 2.050 1133 Q HA -0.168 4.168 4.340 -0.007 0.000 0.202 1133 Q C 2.321 178.200 176.000 -0.202 0.000 0.980 1133 Q CA 1.810 57.495 55.803 -0.196 0.000 0.840 1133 Q CB -0.100 28.547 28.738 -0.151 0.000 0.898 1133 Q HN 0.392 nan 8.270 nan 0.000 0.424 1134 M N -0.194 119.244 119.600 -0.271 0.000 2.108 1134 M HA -0.167 4.309 4.480 -0.007 0.000 0.261 1134 M C 2.176 178.358 176.300 -0.198 0.000 1.066 1134 M CA 1.421 56.593 55.300 -0.214 0.000 1.107 1134 M CB -0.328 32.127 32.600 -0.241 0.000 1.356 1134 M HN 0.182 nan 8.290 nan 0.000 0.406 1135 T N -0.073 114.306 114.554 -0.290 0.000 2.746 1135 T HA -0.221 4.125 4.350 -0.007 0.000 0.267 1135 T C 1.737 176.357 174.700 -0.134 0.000 1.039 1135 T CA 1.510 63.480 62.100 -0.217 0.000 1.142 1135 T CB -0.320 68.380 68.868 -0.280 0.000 0.866 1135 T HN 0.502 nan 8.240 nan 0.000 0.444 1136 Q N 0.856 120.574 119.800 -0.137 0.000 2.124 1136 Q HA -0.173 4.163 4.340 -0.007 0.000 0.202 1136 Q C 1.918 177.877 176.000 -0.068 0.000 0.977 1136 Q CA 1.540 57.288 55.803 -0.091 0.000 0.850 1136 Q CB -0.072 28.610 28.738 -0.093 0.000 0.901 1136 Q HN 0.619 nan 8.270 nan 0.000 0.429 1137 E N 0.307 120.463 120.200 -0.073 0.000 2.158 1137 E HA 0.063 4.409 4.350 -0.007 0.000 0.191 1137 E C 0.342 176.923 176.600 -0.032 0.000 0.982 1137 E CA 0.296 56.667 56.400 -0.048 0.000 0.823 1137 E CB 0.125 29.797 29.700 -0.047 0.000 0.766 1137 E HN 0.379 nan 8.360 nan 0.000 0.468 1138 A N 1.257 124.054 122.820 -0.037 0.000 2.351 1138 A HA 0.157 4.473 4.320 -0.007 0.000 0.257 1138 A C 1.102 178.682 177.584 -0.007 0.000 1.087 1138 A CA -0.253 51.775 52.037 -0.015 0.000 0.798 1138 A CB 0.782 19.775 19.000 -0.012 0.000 1.033 1138 A HN 0.106 nan 8.150 nan 0.000 0.488 1139 R N 0.019 120.525 120.500 0.010 0.000 2.066 1139 R HA -0.105 4.231 4.340 -0.007 0.000 0.232 1139 R C -0.103 176.212 176.300 0.024 0.000 1.131 1139 R CA 1.816 57.926 56.100 0.016 0.000 0.955 1139 R CB -0.079 30.236 30.300 0.025 0.000 0.851 1139 R HN 0.890 nan 8.270 nan 0.000 0.432 1140 E N -0.947 119.275 120.200 0.036 0.000 2.254 1140 E HA 0.131 4.477 4.350 -0.007 0.000 0.258 1140 E C -0.913 175.722 176.600 0.058 0.000 1.033 1140 E CA -0.737 55.699 56.400 0.061 0.000 0.893 1140 E CB 0.537 30.289 29.700 0.087 0.000 1.204 1140 E HN 0.186 nan 8.360 nan 0.000 0.425 1141 H N 0.229 119.284 119.070 -0.025 0.000 2.848 1141 H HA 0.188 4.740 4.556 -0.007 0.000 0.341 1141 H C -1.004 174.279 175.328 -0.074 0.000 1.060 1141 H CA 0.139 56.134 56.048 -0.089 0.000 1.444 1141 H CB 0.219 29.880 29.762 -0.169 0.000 1.446 1141 H HN 0.272 nan 8.280 nan 0.000 0.583 1142 L N 6.240 127.103 121.223 -0.599 0.000 2.313 1142 L HA 0.277 4.613 4.340 -0.007 0.000 0.283 1142 L C -0.693 175.919 176.870 -0.429 0.000 1.013 1142 L CA -0.941 53.734 54.840 -0.276 0.000 0.816 1142 L CB 0.955 43.054 42.059 0.067 0.000 1.236 1142 L HN 0.644 nan 8.230 nan 0.000 0.419 1143 Y N 2.628 122.880 120.300 -0.080 0.000 2.309 1143 Y HA 0.282 4.828 4.550 -0.007 0.000 0.327 1143 Y C 0.169 175.958 175.900 -0.186 0.000 1.172 1143 Y CA -0.389 57.682 58.100 -0.049 0.000 1.280 1143 Y CB 1.185 39.647 38.460 0.003 0.000 1.234 1143 Y HN 0.375 nan 8.280 nan 0.000 0.512 1144 L N 5.404 126.447 121.223 -0.300 0.000 2.290 1144 L HA 0.595 4.931 4.340 -0.007 0.000 0.284 1144 L C -0.590 176.053 176.870 -0.378 0.000 1.078 1144 L CA -0.555 53.800 54.840 -0.808 0.000 0.815 1144 L CB 0.407 41.801 42.059 -1.108 0.000 1.162 1144 L HN 0.444 nan 8.230 nan 0.000 0.435 1145 V N 3.673 123.341 119.914 -0.410 0.000 2.769 1145 V HA 0.655 4.771 4.120 -0.007 0.000 0.312 1145 V C -0.949 174.779 176.094 -0.608 0.000 1.061 1145 V CA -0.966 61.057 62.300 -0.461 0.000 0.931 1145 V CB 1.764 33.258 31.823 -0.549 0.000 1.010 1145 V HN 0.793 nan 8.190 nan 0.000 0.433 1146 L N 4.395 125.144 121.223 -0.790 0.000 2.298 1146 L HA 0.701 5.037 4.340 -0.007 0.000 0.284 1146 L C -0.708 175.592 176.870 -0.950 0.000 1.013 1146 L CA -0.191 53.966 54.840 -1.139 0.000 0.824 1146 L CB 0.781 41.999 42.059 -1.402 0.000 1.221 1146 L HN 0.652 nan 8.230 nan 0.000 0.418 1147 F N 4.362 123.968 119.950 -0.574 0.000 2.459 1147 F HA 0.204 4.727 4.527 -0.007 0.000 0.346 1147 F C 0.614 176.181 175.800 -0.388 0.000 1.128 1147 F CA 0.316 58.117 58.000 -0.333 0.000 1.268 1147 F CB 0.313 39.163 39.000 -0.250 0.000 1.161 1147 F HN 0.382 nan 8.300 nan 0.000 0.583 1148 F N 1.113 121.169 119.950 0.178 0.000 2.843 1148 F HA 0.083 4.605 4.527 -0.008 0.000 0.290 1148 F C 0.683 176.606 175.800 0.205 0.000 1.221 1148 F CA -0.740 57.309 58.000 0.082 0.000 1.413 1148 F CB -1.183 37.807 39.000 -0.017 0.000 1.019 1148 F HN 0.325 nan 8.300 nan 0.000 0.512 1149 D N -1.945 118.643 120.400 0.314 0.000 2.411 1149 D HA 0.029 4.665 4.640 -0.007 0.000 0.251 1149 D C 0.989 177.338 176.300 0.082 0.000 1.201 1149 D CA -0.394 53.722 54.000 0.192 0.000 0.996 1149 D CB 0.507 41.232 40.800 -0.125 0.000 1.101 1149 D HN -0.133 nan 8.370 nan 0.000 0.504 1150 N N 0.083 118.818 118.700 0.057 0.000 2.069 1150 N HA -0.149 4.587 4.740 -0.007 0.000 0.191 1150 N C 1.287 176.800 175.510 0.004 0.000 1.031 1150 N CA 1.214 54.285 53.050 0.036 0.000 0.852 1150 N CB -0.198 38.307 38.487 0.029 0.000 1.018 1150 N HN 0.494 nan 8.380 nan 0.000 0.423 1151 K N 0.442 120.828 120.400 -0.024 0.000 2.432 1151 K HA 0.159 4.475 4.320 -0.007 0.000 0.196 1151 K C -0.290 176.282 176.600 -0.047 0.000 1.038 1151 K CA -0.009 56.262 56.287 -0.027 0.000 0.986 1151 K CB 0.251 32.732 32.500 -0.032 0.000 0.782 1151 K HN 0.143 nan 8.250 nan 0.000 0.485 1152 R N 1.655 122.102 120.500 -0.089 0.000 3.152 1152 R HA -0.128 4.208 4.340 -0.007 0.000 0.252 1152 R C -0.161 175.977 176.300 -0.270 0.000 0.930 1152 R CA 0.713 56.691 56.100 -0.204 0.000 0.642 1152 R CB -2.575 27.600 30.300 -0.208 0.000 1.205 1152 R HN 0.371 nan 8.270 nan 0.000 0.452 1153 T N -2.638 111.819 114.554 -0.163 0.000 2.847 1153 T HA 0.584 4.930 4.350 -0.007 0.000 0.279 1153 T C 0.186 174.816 174.700 -0.117 0.000 0.984 1153 T CA -0.597 61.482 62.100 -0.036 0.000 0.988 1153 T CB 1.238 70.128 68.868 0.035 0.000 1.040 1153 T HN 0.361 nan 8.240 nan 0.000 0.528 1154 W N -0.349 120.968 121.300 0.028 0.000 2.799 1154 W HA 0.711 5.366 4.660 -0.009 0.000 0.349 1154 W C 0.074 176.555 176.519 -0.065 0.000 1.100 1154 W CA -0.710 56.552 57.345 -0.140 0.000 1.174 1154 W CB 1.637 30.988 29.460 -0.181 0.000 1.427 1154 W HN 0.559 nan 8.180 nan 0.000 0.547 1155 Q N 0.153 119.939 119.800 -0.022 0.000 2.534 1155 Q HA 0.307 4.642 4.340 -0.007 0.000 0.290 1155 Q C -1.956 173.947 176.000 -0.162 0.000 0.991 1155 Q CA -0.965 54.869 55.803 0.051 0.000 0.783 1155 Q CB 2.519 31.380 28.738 0.204 0.000 1.470 1155 Q HN 0.675 nan 8.270 nan 0.000 0.406 1156 W N 2.106 123.446 121.300 0.067 0.000 2.424 1156 W HA 0.662 5.318 4.660 -0.006 0.000 0.318 1156 W C -0.628 175.919 176.519 0.046 0.000 1.016 1156 W CA -0.145 57.216 57.345 0.028 0.000 1.268 1156 W CB 0.913 30.369 29.460 -0.007 0.000 1.297 1156 W HN 0.263 nan 8.180 nan 0.000 0.428 1157 L N 5.826 127.193 121.223 0.238 0.000 2.409 1157 L HA 0.599 4.935 4.340 -0.007 0.000 0.262 1157 L C -2.102 174.918 176.870 0.249 0.000 0.992 1157 L CA -2.377 52.589 54.840 0.211 0.000 0.817 1157 L CB 2.756 44.919 42.059 0.172 0.000 1.350 1157 L HN 0.043 nan 8.230 nan 0.000 0.411 1158 P HA 0.129 nan 4.420 nan 0.000 0.274 1158 P C -0.028 177.454 177.300 0.304 0.000 1.246 1158 P CA -0.578 62.674 63.100 0.255 0.000 0.795 1158 P CB 0.713 32.515 31.700 0.169 0.000 1.006 1159 R N 0.253 120.982 120.500 0.381 0.000 2.159 1159 R HA -0.114 4.222 4.340 -0.007 0.000 0.237 1159 R C 1.387 177.767 176.300 0.134 0.000 1.131 1159 R CA 2.264 58.510 56.100 0.244 0.000 0.982 1159 R CB -1.979 28.490 30.300 0.282 0.000 0.868 1159 R HN 0.480 nan 8.270 nan 0.000 0.453 1160 T N -1.607 113.030 114.554 0.139 0.000 3.072 1160 T HA 0.045 4.391 4.350 -0.007 0.000 0.266 1160 T C 1.262 176.023 174.700 0.102 0.000 1.127 1160 T CA 0.789 62.952 62.100 0.104 0.000 1.107 1160 T CB 0.037 68.961 68.868 0.095 0.000 0.910 1160 T HN 0.383 nan 8.240 nan 0.000 0.513 1161 K N 0.473 120.945 120.400 0.121 0.000 2.399 1161 K HA 0.400 4.716 4.320 -0.007 0.000 0.204 1161 K C -0.282 176.398 176.600 0.133 0.000 1.023 1161 K CA -0.083 56.283 56.287 0.131 0.000 1.127 1161 K CB 0.395 32.985 32.500 0.150 0.000 0.856 1161 K HN 0.378 nan 8.250 nan 0.000 0.514 1162 L N 0.661 121.944 121.223 0.099 0.000 2.381 1162 L HA 0.581 4.917 4.340 -0.007 0.000 0.268 1162 L C -1.031 175.885 176.870 0.076 0.000 0.997 1162 L CA -1.143 53.741 54.840 0.073 0.000 0.818 1162 L CB 2.266 44.304 42.059 -0.035 0.000 1.310 1162 L HN -0.282 nan 8.230 nan 0.000 0.416 1163 V N 3.454 123.446 119.914 0.131 0.000 2.932 1163 V HA 0.550 4.666 4.120 -0.007 0.000 0.307 1163 V C -2.477 173.721 176.094 0.173 0.000 1.147 1163 V CA -1.968 60.413 62.300 0.136 0.000 0.951 1163 V CB 3.305 35.217 31.823 0.148 0.000 1.031 1163 V HN 0.486 nan 8.190 nan 0.000 0.426 1164 P HA 0.187 nan 4.420 nan 0.000 0.265 1164 P C -0.995 176.414 177.300 0.182 0.000 1.187 1164 P CA 0.324 63.481 63.100 0.096 0.000 0.766 1164 P CB 0.391 32.131 31.700 0.066 0.000 0.820 1165 L N 2.154 123.403 121.223 0.044 0.000 2.325 1165 L HA 0.623 4.959 4.340 -0.007 0.000 0.278 1165 L C 1.022 177.902 176.870 0.015 0.000 1.023 1165 L CA 0.093 54.914 54.840 -0.031 0.000 0.811 1165 L CB 0.858 42.611 42.059 -0.510 0.000 1.249 1165 L HN 0.684 nan 8.230 nan 0.000 0.431 1166 G N 2.943 111.831 108.800 0.145 0.000 2.148 1166 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.254 1166 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.254 1166 G C 0.290 175.233 174.900 0.072 0.000 0.981 1166 G CA 0.415 45.562 45.100 0.079 0.000 0.670 1166 G HN 0.548 nan 8.290 nan 0.000 0.528 1167 V N -0.365 119.611 119.914 0.103 0.000 2.690 1167 V HA 0.269 4.385 4.120 -0.007 0.000 0.240 1167 V C 1.157 177.300 176.094 0.082 0.000 1.078 1167 V CA 1.280 63.624 62.300 0.074 0.000 1.102 1167 V CB 0.297 32.160 31.823 0.066 0.000 0.800 1167 V HN 0.477 nan 8.190 nan 0.000 0.479 1168 N N 0.868 119.633 118.700 0.109 0.000 2.511 1168 N HA 0.145 4.881 4.740 -0.007 0.000 0.249 1168 N C 0.709 176.279 175.510 0.099 0.000 0.971 1168 N CA -0.217 52.884 53.050 0.085 0.000 0.938 1168 N CB 1.862 40.391 38.487 0.069 0.000 1.131 1168 N HN 0.142 nan 8.380 nan 0.000 0.505 1169 Q N 1.858 121.706 119.800 0.079 0.000 2.096 1169 Q HA -0.139 4.197 4.340 -0.007 0.000 0.204 1169 Q C 0.374 176.396 176.000 0.036 0.000 0.982 1169 Q CA 1.630 57.479 55.803 0.076 0.000 0.850 1169 Q CB 0.107 28.880 28.738 0.059 0.000 0.901 1169 Q HN 0.635 nan 8.270 nan 0.000 0.422 1170 D N 0.401 120.811 120.400 0.016 0.000 2.144 1170 D HA -0.115 4.520 4.640 -0.007 0.000 0.200 1170 D C 1.974 178.248 176.300 -0.043 0.000 0.978 1170 D CA 0.441 54.432 54.000 -0.015 0.000 0.833 1170 D CB -0.201 40.590 40.800 -0.014 0.000 0.961 1170 D HN 0.096 nan 8.370 nan 0.000 0.470 1171 L N 0.947 122.155 121.223 -0.024 0.000 2.046 1171 L HA -0.149 4.187 4.340 -0.007 0.000 0.208 1171 L C 1.375 178.158 176.870 -0.144 0.000 1.077 1171 L CA 1.776 56.575 54.840 -0.069 0.000 0.747 1171 L CB -0.370 41.684 42.059 -0.007 0.000 0.896 1171 L HN -0.156 nan 8.230 nan 0.000 0.432 1172 D N -0.332 120.070 120.400 0.004 0.000 2.123 1172 D HA -0.232 4.403 4.640 -0.007 0.000 0.196 1172 D C 2.115 178.287 176.300 -0.214 0.000 0.992 1172 D CA 1.326 55.352 54.000 0.043 0.000 0.833 1172 D CB -0.105 40.859 40.800 0.274 0.000 0.954 1172 D HN 0.376 nan 8.370 nan 0.000 0.455 1173 K N 0.776 121.085 120.400 -0.152 0.000 2.032 1173 K HA -0.170 4.146 4.320 -0.007 0.000 0.209 1173 K C 1.902 178.376 176.600 -0.210 0.000 1.048 1173 K CA 1.248 57.436 56.287 -0.165 0.000 0.927 1173 K CB 0.085 32.528 32.500 -0.096 0.000 0.712 1173 K HN 0.113 nan 8.250 nan 0.000 0.441 1174 E N 0.194 120.265 120.200 -0.214 0.000 2.058 1174 E HA -0.194 4.152 4.350 -0.007 0.000 0.194 1174 E C 2.010 178.412 176.600 -0.329 0.000 0.997 1174 E CA 1.104 57.370 56.400 -0.224 0.000 0.801 1174 E CB 0.087 29.672 29.700 -0.191 0.000 0.746 1174 E HN 0.158 nan 8.360 nan 0.000 0.450 1175 K N 0.410 120.473 120.400 -0.562 0.000 2.097 1175 K HA -0.071 4.245 4.320 -0.007 0.000 0.206 1175 K C 1.989 178.223 176.600 -0.610 0.000 1.049 1175 K CA 1.149 56.931 56.287 -0.840 0.000 0.933 1175 K CB -0.299 30.995 32.500 -2.008 0.000 0.717 1175 K HN 0.241 nan 8.250 nan 0.000 0.442 1176 M N 0.342 119.648 119.600 -0.489 0.000 2.460 1176 M HA -0.064 4.412 4.480 -0.007 0.000 0.263 1176 M C 1.726 177.934 176.300 -0.152 0.000 1.071 1176 M CA 1.019 56.176 55.300 -0.237 0.000 1.096 1176 M CB -0.154 32.322 32.600 -0.207 0.000 1.408 1176 M HN -0.018 nan 8.290 nan 0.000 0.463 1177 L N -0.692 120.432 121.223 -0.165 0.000 2.509 1177 L HA -0.035 4.301 4.340 -0.007 0.000 0.222 1177 L C 1.958 178.777 176.870 -0.085 0.000 1.123 1177 L CA 0.351 55.128 54.840 -0.106 0.000 0.856 1177 L CB -0.326 41.672 42.059 -0.101 0.000 0.985 1177 L HN 0.292 nan 8.230 nan 0.000 0.456 1178 E N 0.612 120.749 120.200 -0.105 0.000 2.153 1178 E HA -0.081 4.265 4.350 -0.007 0.000 0.194 1178 E C 1.235 177.825 176.600 -0.016 0.000 0.988 1178 E CA 0.477 56.839 56.400 -0.064 0.000 0.811 1178 E CB -0.086 29.569 29.700 -0.074 0.000 0.746 1178 E HN 0.444 nan 8.360 nan 0.000 0.466 1179 G N 1.239 110.039 108.800 0.000 0.000 2.340 1179 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.245 1179 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.245 1179 G C 0.706 175.616 174.900 0.016 0.000 1.294 1179 G CA -0.132 44.988 45.100 0.033 0.000 0.896 1179 G HN 0.239 nan 8.290 nan 0.000 0.522 1180 R N 2.134 122.647 120.500 0.021 0.000 2.057 1180 R HA 0.130 4.466 4.340 -0.007 0.000 0.224 1180 R C 0.758 177.065 176.300 0.011 0.000 1.136 1180 R CA 0.429 56.534 56.100 0.009 0.000 0.968 1180 R CB -0.045 30.257 30.300 0.005 0.000 0.863 1180 R HN 0.371 nan 8.270 nan 0.000 0.433 1181 K N 0.853 121.265 120.400 0.021 0.000 2.098 1181 K HA 0.101 4.417 4.320 -0.007 0.000 0.257 1181 K C 0.809 177.423 176.600 0.022 0.000 0.999 1181 K CA 0.082 56.381 56.287 0.019 0.000 0.924 1181 K CB 1.622 34.136 32.500 0.023 0.000 1.028 1181 K HN 0.036 nan 8.250 nan 0.000 0.466 1182 S N 1.820 117.530 115.700 0.017 0.000 2.359 1182 S HA -0.185 4.281 4.470 -0.007 0.000 0.224 1182 S C 1.656 176.271 174.600 0.026 0.000 1.035 1182 S CA 2.061 60.271 58.200 0.017 0.000 1.018 1182 S CB -0.339 62.868 63.200 0.011 0.000 0.876 1182 S HN 0.793 nan 8.310 nan 0.000 0.448 1183 N N 1.951 120.668 118.700 0.029 0.000 2.104 1183 N HA -0.157 4.579 4.740 -0.007 0.000 0.190 1183 N C 1.865 177.409 175.510 0.056 0.000 1.024 1183 N CA 1.885 54.958 53.050 0.038 0.000 0.853 1183 N CB -0.885 37.623 38.487 0.036 0.000 1.008 1183 N HN 0.564 nan 8.380 nan 0.000 0.424 1184 I N 0.776 121.384 120.570 0.064 0.000 2.179 1184 I HA -0.163 4.003 4.170 -0.007 0.000 0.242 1184 I C 2.866 179.037 176.117 0.090 0.000 1.088 1184 I CA 0.970 62.328 61.300 0.095 0.000 1.357 1184 I CB -0.259 37.801 38.000 0.099 0.000 1.051 1184 I HN 0.041 nan 8.210 nan 0.000 0.409 1185 R N 0.968 121.501 120.500 0.056 0.000 2.091 1185 R HA -0.167 4.169 4.340 -0.007 0.000 0.238 1185 R C 2.288 178.609 176.300 0.035 0.000 1.136 1185 R CA 1.383 57.505 56.100 0.036 0.000 0.959 1185 R CB -0.234 30.075 30.300 0.014 0.000 0.856 1185 R HN 0.393 nan 8.270 nan 0.000 0.437 1186 K N -0.228 120.194 120.400 0.038 0.000 2.155 1186 K HA -0.052 4.264 4.320 -0.007 0.000 0.203 1186 K C 2.221 178.852 176.600 0.051 0.000 1.052 1186 K CA 1.108 57.416 56.287 0.034 0.000 0.948 1186 K CB -0.118 32.398 32.500 0.027 0.000 0.728 1186 K HN 0.019 nan 8.250 nan 0.000 0.448 1187 S N 0.912 116.660 115.700 0.079 0.000 2.359 1187 S HA -0.125 4.341 4.470 -0.007 0.000 0.224 1187 S C 2.043 176.695 174.600 0.086 0.000 1.035 1187 S CA 1.187 59.462 58.200 0.125 0.000 1.018 1187 S CB -0.174 63.140 63.200 0.191 0.000 0.876 1187 S HN 0.064 nan 8.310 nan 0.000 0.448 1188 V N 1.630 121.563 119.914 0.031 0.000 2.343 1188 V HA -0.181 3.934 4.120 -0.007 0.000 0.247 1188 V C 2.657 178.729 176.094 -0.036 0.000 1.051 1188 V CA 2.104 64.321 62.300 -0.137 0.000 1.036 1188 V CB -0.895 30.912 31.823 -0.027 0.000 0.654 1188 V HN 0.545 nan 8.190 nan 0.000 0.451 1189 Q N -0.467 119.350 119.800 0.028 0.000 2.096 1189 Q HA -0.194 4.142 4.340 -0.007 0.000 0.204 1189 Q C 2.230 178.292 176.000 0.103 0.000 0.982 1189 Q CA 1.970 57.817 55.803 0.073 0.000 0.850 1189 Q CB -0.274 28.490 28.738 0.042 0.000 0.901 1189 Q HN 0.589 nan 8.270 nan 0.000 0.422 1190 I N 0.358 120.966 120.570 0.064 0.000 2.226 1190 I HA -0.275 3.891 4.170 -0.007 0.000 0.245 1190 I C 2.385 178.555 176.117 0.088 0.000 1.100 1190 I CA 0.962 62.308 61.300 0.077 0.000 1.374 1190 I CB -0.379 37.660 38.000 0.065 0.000 1.057 1190 I HN 0.174 nan 8.210 nan 0.000 0.413 1191 A N 0.001 122.840 122.820 0.032 0.000 1.933 1191 A HA -0.282 4.034 4.320 -0.007 0.000 0.218 1191 A C 2.298 179.799 177.584 -0.139 0.000 1.175 1191 A CA 1.570 53.602 52.037 -0.008 0.000 0.628 1191 A CB -0.988 17.875 19.000 -0.229 0.000 0.814 1191 A HN 0.532 nan 8.150 nan 0.000 0.444 1192 Y N -0.299 119.858 120.300 -0.238 0.000 2.200 1192 Y HA -0.215 4.331 4.550 -0.006 0.000 0.290 1192 Y C 2.337 178.095 175.900 -0.235 0.000 1.137 1192 Y CA 2.206 60.130 58.100 -0.293 0.000 1.163 1192 Y CB -0.634 37.745 38.460 -0.135 0.000 0.988 1192 Y HN 0.592 nan 8.280 nan 0.000 0.518 1193 H N 0.181 119.162 119.070 -0.148 0.000 2.319 1193 H HA -0.131 4.420 4.556 -0.007 0.000 0.299 1193 H C 2.205 177.355 175.328 -0.296 0.000 1.092 1193 H CA 2.117 58.046 56.048 -0.198 0.000 1.302 1193 H CB 0.028 29.753 29.762 -0.063 0.000 1.373 1193 H HN 0.041 nan 8.280 nan 0.000 0.497 1194 R N 0.326 120.664 120.500 -0.269 0.000 2.105 1194 R HA -0.050 4.286 4.340 -0.007 0.000 0.239 1194 R C 2.497 178.309 176.300 -0.813 0.000 1.135 1194 R CA 1.074 56.958 56.100 -0.359 0.000 0.967 1194 R CB -1.137 29.123 30.300 -0.066 0.000 0.861 1194 R HN 0.509 nan 8.270 nan 0.000 0.442 1195 A N 1.231 123.303 122.820 -1.247 0.000 1.877 1195 A HA -0.083 4.233 4.320 -0.007 0.000 0.216 1195 A C 2.381 179.497 177.584 -0.780 0.000 1.186 1195 A CA 1.079 52.214 52.037 -1.502 0.000 0.620 1195 A CB -0.550 17.714 19.000 -1.228 0.000 0.822 1195 A HN 0.189 nan 8.150 nan 0.000 0.443 1196 L N -0.854 119.933 121.223 -0.728 0.000 2.141 1196 L HA -0.219 4.117 4.340 -0.007 0.000 0.209 1196 L C 2.836 179.469 176.870 -0.394 0.000 1.094 1196 L CA 1.273 55.796 54.840 -0.529 0.000 0.763 1196 L CB -0.705 41.021 42.059 -0.555 0.000 0.908 1196 L HN 0.522 nan 8.230 nan 0.000 0.437 1197 Q N -0.681 118.847 119.800 -0.453 0.000 2.084 1197 Q HA -0.271 4.065 4.340 -0.007 0.000 0.202 1197 Q C 2.095 177.991 176.000 -0.174 0.000 0.978 1197 Q CA 1.926 57.540 55.803 -0.315 0.000 0.844 1197 Q CB -0.287 28.258 28.738 -0.321 0.000 0.898 1197 Q HN 0.563 nan 8.270 nan 0.000 0.426 1198 H N 0.774 119.702 119.070 -0.237 0.000 2.319 1198 H HA -0.137 4.415 4.556 -0.006 0.000 0.299 1198 H C 2.196 177.475 175.328 -0.081 0.000 1.092 1198 H CA 2.062 58.058 56.048 -0.087 0.000 1.302 1198 H CB 0.084 29.854 29.762 0.014 0.000 1.373 1198 H HN 0.019 nan 8.280 nan 0.000 0.497 1199 R N -0.267 120.211 120.500 -0.037 0.000 2.081 1199 R HA -0.142 4.194 4.340 -0.007 0.000 0.235 1199 R C 2.650 178.869 176.300 -0.136 0.000 1.131 1199 R CA 1.396 57.457 56.100 -0.066 0.000 0.960 1199 R CB -0.464 29.795 30.300 -0.069 0.000 0.856 1199 R HN 0.348 nan 8.270 nan 0.000 0.436 1200 S N 0.176 115.786 115.700 -0.150 0.000 2.382 1200 S HA -0.132 4.333 4.470 -0.007 0.000 0.228 1200 S C 1.646 176.168 174.600 -0.130 0.000 1.027 1200 S CA 1.436 59.556 58.200 -0.133 0.000 0.991 1200 S CB 0.008 63.127 63.200 -0.134 0.000 0.823 1200 S HN 0.360 nan 8.310 nan 0.000 0.469 1201 K N 0.249 120.561 120.400 -0.147 0.000 2.057 1201 K HA 0.009 4.325 4.320 -0.007 0.000 0.206 1201 K C 2.043 178.556 176.600 -0.145 0.000 1.050 1201 K CA 1.358 57.568 56.287 -0.129 0.000 0.935 1201 K CB -0.307 32.124 32.500 -0.115 0.000 0.715 1201 K HN 0.226 nan 8.250 nan 0.000 0.439 1202 V N 1.774 121.561 119.914 -0.211 0.000 2.343 1202 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 1202 V C 2.122 178.080 176.094 -0.226 0.000 1.051 1202 V CA 1.733 63.918 62.300 -0.192 0.000 1.036 1202 V CB -0.456 31.266 31.823 -0.169 0.000 0.654 1202 V HN 0.346 nan 8.190 nan 0.000 0.451 1203 Q N 0.034 119.720 119.800 -0.190 0.000 2.230 1203 Q HA 0.054 4.389 4.340 -0.007 0.000 0.202 1203 Q C 1.469 177.381 176.000 -0.148 0.000 0.963 1203 Q CA 0.792 56.485 55.803 -0.183 0.000 0.866 1203 Q CB -0.277 28.381 28.738 -0.132 0.000 0.931 1203 Q HN 0.727 nan 8.270 nan 0.000 0.452 1204 G N 0.000 108.729 108.800 -0.119 0.000 5.446 1204 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 1204 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1204 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 1204 G HN 0.000 nan 8.290 nan 0.000 0.925