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 3p1d_1_A DATA FIRST_RESID 1083 DATA SEQUENCE KIFKPEELRQ ALMPTLEALY RQDPESLPFR QPVDPQLLGI PDYFDIVKNP DATA SEQUENCE MDLSTIKRKL DTGQYQEPWQ YVDDVWLMFN NAWLYNRKTS RVYKFCSKLA DATA SEQUENCE EVFEQEIDPV MQSLG 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 1083 K HA 0.000 nan 4.320 nan 0.000 0.191 1083 K C 0.000 176.440 176.600 -0.267 0.000 0.988 1083 K CA 0.000 56.144 56.287 -0.238 0.000 0.838 1083 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 1084 I N 0.691 121.058 120.570 -0.338 0.000 2.562 1084 I HA 0.970 5.137 4.170 -0.005 0.000 0.301 1084 I C -0.534 175.343 176.117 -0.400 0.000 1.003 1084 I CA -1.684 59.483 61.300 -0.221 0.000 1.127 1084 I CB 0.755 38.711 38.000 -0.073 0.000 1.304 1084 I HN 0.456 nan 8.210 nan 0.000 0.446 1085 F N 3.813 123.779 119.950 0.027 0.000 2.458 1085 F HA 0.571 5.095 4.527 -0.005 0.000 0.336 1085 F C 0.658 176.464 175.800 0.010 0.000 1.114 1085 F CA -0.906 57.105 58.000 0.019 0.000 0.987 1085 F CB 1.921 40.933 39.000 0.019 0.000 1.130 1085 F HN 0.430 nan 8.300 nan 0.000 0.458 1086 K N 5.331 125.835 120.400 0.173 0.000 2.312 1086 K HA 0.163 4.480 4.320 -0.005 0.000 0.287 1086 K C -1.833 174.832 176.600 0.108 0.000 1.062 1086 K CA -1.444 54.904 56.287 0.102 0.000 0.934 1086 K CB 1.046 33.581 32.500 0.059 0.000 1.027 1086 K HN 0.279 nan 8.250 nan 0.000 0.478 1087 P HA -0.267 nan 4.420 nan 0.000 0.216 1087 P C 1.066 178.382 177.300 0.026 0.000 1.153 1087 P CA 1.547 64.674 63.100 0.046 0.000 0.858 1087 P CB 0.261 31.976 31.700 0.024 0.000 0.789 1088 E N 1.025 121.239 120.200 0.024 0.000 2.208 1088 E HA -0.173 4.175 4.350 -0.005 0.000 0.193 1088 E C 1.642 178.251 176.600 0.015 0.000 0.988 1088 E CA 1.116 57.523 56.400 0.011 0.000 0.828 1088 E CB -0.684 29.020 29.700 0.008 0.000 0.763 1088 E HN 0.353 nan 8.360 nan 0.000 0.478 1089 E N 0.818 121.041 120.200 0.038 0.000 2.112 1089 E HA -0.004 4.343 4.350 -0.005 0.000 0.190 1089 E C 2.330 178.952 176.600 0.038 0.000 0.979 1089 E CA 0.604 57.032 56.400 0.047 0.000 0.814 1089 E CB -0.099 29.647 29.700 0.077 0.000 0.762 1089 E HN 0.220 nan 8.360 nan 0.000 0.460 1090 L N 1.400 122.648 121.223 0.042 0.000 2.042 1090 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 1090 L C 2.691 179.502 176.870 -0.099 0.000 1.076 1090 L CA 1.473 56.283 54.840 -0.050 0.000 0.749 1090 L CB -0.103 41.902 42.059 -0.091 0.000 0.893 1090 L HN -0.009 nan 8.230 nan 0.000 0.432 1091 R N -0.992 119.470 120.500 -0.062 0.000 2.081 1091 R HA -0.195 4.142 4.340 -0.005 0.000 0.235 1091 R C 2.277 178.532 176.300 -0.074 0.000 1.131 1091 R CA 2.009 58.065 56.100 -0.074 0.000 0.960 1091 R CB -0.282 29.996 30.300 -0.036 0.000 0.856 1091 R HN 0.371 nan 8.270 nan 0.000 0.436 1092 Q N -0.531 119.244 119.800 -0.043 0.000 2.167 1092 Q HA -0.005 4.332 4.340 -0.005 0.000 0.202 1092 Q C 2.186 178.160 176.000 -0.042 0.000 0.970 1092 Q CA 1.195 56.978 55.803 -0.033 0.000 0.855 1092 Q CB -0.244 28.486 28.738 -0.013 0.000 0.911 1092 Q HN 0.683 nan 8.270 nan 0.000 0.438 1093 A N 0.239 123.029 122.820 -0.051 0.000 1.897 1093 A HA 0.015 4.332 4.320 -0.005 0.000 0.215 1093 A C 2.117 179.644 177.584 -0.094 0.000 1.181 1093 A CA 1.255 53.260 52.037 -0.053 0.000 0.620 1093 A CB -0.356 18.622 19.000 -0.037 0.000 0.821 1093 A HN 0.484 nan 8.150 nan 0.000 0.443 1094 L N -1.881 119.237 121.223 -0.175 0.000 2.249 1094 L HA -0.032 4.305 4.340 -0.005 0.000 0.207 1094 L C 2.590 179.333 176.870 -0.211 0.000 1.090 1094 L CA 0.864 55.525 54.840 -0.299 0.000 0.802 1094 L CB -0.376 41.290 42.059 -0.655 0.000 0.947 1094 L HN 0.385 nan 8.230 nan 0.000 0.453 1095 M N 1.069 120.585 119.600 -0.139 0.000 2.108 1095 M HA -0.154 4.323 4.480 -0.005 0.000 0.257 1095 M C -0.750 175.556 176.300 0.010 0.000 1.071 1095 M CA 2.299 57.568 55.300 -0.051 0.000 1.093 1095 M CB -1.214 31.362 32.600 -0.039 0.000 1.345 1095 M HN -0.071 nan 8.290 nan 0.000 0.403 1096 P HA -0.104 nan 4.420 nan 0.000 0.218 1096 P C 1.451 178.795 177.300 0.073 0.000 1.148 1096 P CA 2.172 65.290 63.100 0.031 0.000 0.822 1096 P CB -0.603 31.105 31.700 0.012 0.000 0.784 1097 T N -2.935 111.675 114.554 0.094 0.000 2.857 1097 T HA -0.097 4.250 4.350 -0.005 0.000 0.266 1097 T C 1.734 176.606 174.700 0.287 0.000 1.048 1097 T CA 0.702 62.911 62.100 0.182 0.000 1.139 1097 T CB -1.148 67.850 68.868 0.218 0.000 0.874 1097 T HN -0.076 nan 8.240 nan 0.000 0.455 1098 L N 1.344 122.739 121.223 0.287 0.000 2.072 1098 L HA 0.144 4.481 4.340 -0.005 0.000 0.205 1098 L C 2.555 179.601 176.870 0.293 0.000 1.079 1098 L CA 1.686 56.713 54.840 0.312 0.000 0.752 1098 L CB -0.792 41.456 42.059 0.315 0.000 0.906 1098 L HN 0.291 nan 8.230 nan 0.000 0.436 1099 E N -0.358 119.962 120.200 0.200 0.000 2.070 1099 E HA -0.287 4.060 4.350 -0.005 0.000 0.197 1099 E C 2.163 178.867 176.600 0.174 0.000 1.004 1099 E CA 1.351 57.849 56.400 0.164 0.000 0.805 1099 E CB -0.361 29.383 29.700 0.074 0.000 0.744 1099 E HN 0.649 nan 8.360 nan 0.000 0.451 1100 A N 1.090 123.994 122.820 0.140 0.000 1.940 1100 A HA -0.190 4.127 4.320 -0.005 0.000 0.219 1100 A C 2.183 179.833 177.584 0.111 0.000 1.176 1100 A CA 1.180 53.283 52.037 0.111 0.000 0.631 1100 A CB -0.627 18.431 19.000 0.097 0.000 0.814 1100 A HN 0.138 nan 8.150 nan 0.000 0.446 1101 L N -2.591 118.710 121.223 0.131 0.000 2.027 1101 L HA -0.193 4.144 4.340 -0.005 0.000 0.206 1101 L C 2.567 179.452 176.870 0.025 0.000 1.074 1101 L CA 1.601 56.469 54.840 0.048 0.000 0.745 1101 L CB -0.837 41.215 42.059 -0.012 0.000 0.898 1101 L HN 0.427 nan 8.230 nan 0.000 0.433 1102 Y N 0.357 120.680 120.300 0.039 0.000 2.256 1102 Y HA -0.180 4.368 4.550 -0.004 0.000 0.288 1102 Y C 2.709 178.626 175.900 0.027 0.000 1.155 1102 Y CA 1.006 59.129 58.100 0.038 0.000 1.203 1102 Y CB -0.071 38.411 38.460 0.037 0.000 0.980 1102 Y HN 0.065 nan 8.280 nan 0.000 0.530 1103 R N 0.091 120.700 120.500 0.181 0.000 2.235 1103 R HA -0.035 4.302 4.340 -0.005 0.000 0.213 1103 R C 0.084 176.415 176.300 0.052 0.000 1.059 1103 R CA 0.458 56.620 56.100 0.103 0.000 0.997 1103 R CB -0.417 29.928 30.300 0.075 0.000 0.884 1103 R HN 0.327 nan 8.270 nan 0.000 0.462 1104 Q N 1.788 121.605 119.800 0.027 0.000 2.286 1104 Q HA 0.067 4.404 4.340 -0.005 0.000 0.265 1104 Q C -0.519 175.457 176.000 -0.041 0.000 1.080 1104 Q CA 0.503 56.289 55.803 -0.028 0.000 0.906 1104 Q CB 0.702 29.403 28.738 -0.062 0.000 1.227 1104 Q HN -0.009 nan 8.270 nan 0.000 0.409 1105 D N 4.010 124.379 120.400 -0.052 0.000 2.549 1105 D HA 0.259 4.896 4.640 -0.005 0.000 0.251 1105 D C -1.812 174.429 176.300 -0.098 0.000 1.153 1105 D CA -1.553 52.419 54.000 -0.047 0.000 0.861 1105 D CB 1.738 42.537 40.800 -0.002 0.000 1.207 1105 D HN 0.218 nan 8.370 nan 0.000 0.543 1106 P HA 0.177 nan 4.420 nan 0.000 0.261 1106 P C 0.460 177.606 177.300 -0.255 0.000 1.268 1106 P CA 0.143 63.170 63.100 -0.121 0.000 0.833 1106 P CB 0.930 32.634 31.700 0.008 0.000 1.231 1107 E N 0.768 120.673 120.200 -0.491 0.000 2.208 1107 E HA -0.110 4.237 4.350 -0.005 0.000 0.193 1107 E C 2.113 178.753 176.600 0.067 0.000 0.988 1107 E CA 1.482 57.547 56.400 -0.558 0.000 0.828 1107 E CB -0.443 28.953 29.700 -0.507 0.000 0.763 1107 E HN 0.355 nan 8.360 nan 0.000 0.478 1108 S N 0.228 115.957 115.700 0.049 0.000 2.481 1108 S HA -0.036 4.432 4.470 -0.005 0.000 0.231 1108 S C 1.862 176.585 174.600 0.204 0.000 0.996 1108 S CA 0.321 58.607 58.200 0.144 0.000 0.942 1108 S CB -0.311 62.878 63.200 -0.019 0.000 0.768 1108 S HN 0.180 nan 8.310 nan 0.000 0.520 1109 L N 1.284 122.608 121.223 0.167 0.000 2.083 1109 L HA 0.021 4.358 4.340 -0.005 0.000 0.209 1109 L C -0.768 176.099 176.870 -0.006 0.000 1.083 1109 L CA 0.982 55.878 54.840 0.094 0.000 0.752 1109 L CB -1.666 40.460 42.059 0.111 0.000 0.899 1109 L HN 0.293 nan 8.230 nan 0.000 0.433 1110 P HA -0.081 nan 4.420 nan 0.000 0.237 1110 P C 0.758 177.647 177.300 -0.686 0.000 1.178 1110 P CA 1.178 64.016 63.100 -0.437 0.000 0.766 1110 P CB 0.013 31.332 31.700 -0.636 0.000 0.876 1111 F N -1.534 118.385 119.950 -0.051 0.000 2.682 1111 F HA 0.311 4.835 4.527 -0.006 0.000 0.308 1111 F C 1.975 177.687 175.800 -0.148 0.000 1.093 1111 F CA -0.189 57.748 58.000 -0.105 0.000 1.244 1111 F CB -0.119 38.803 39.000 -0.130 0.000 1.052 1111 F HN -0.263 nan 8.300 nan 0.000 0.573 1112 R N 0.747 121.240 120.500 -0.012 0.000 2.307 1112 R HA 0.023 4.360 4.340 -0.005 0.000 0.199 1112 R C 0.290 176.619 176.300 0.048 0.000 1.000 1112 R CA 0.585 56.678 56.100 -0.012 0.000 1.023 1112 R CB -0.003 30.337 30.300 0.066 0.000 0.908 1112 R HN 0.273 nan 8.270 nan 0.000 0.473 1113 Q N -0.463 119.340 119.800 0.005 0.000 2.482 1113 Q HA 0.411 4.748 4.340 -0.005 0.000 0.286 1113 Q C -3.161 172.823 176.000 -0.026 0.000 1.007 1113 Q CA -2.864 52.942 55.803 0.005 0.000 0.801 1113 Q CB 1.318 30.054 28.738 -0.004 0.000 1.455 1113 Q HN -0.256 nan 8.270 nan 0.000 0.398 1114 P HA 0.118 nan 4.420 nan 0.000 0.271 1114 P C -0.288 176.956 177.300 -0.093 0.000 1.218 1114 P CA -0.365 62.724 63.100 -0.019 0.000 0.780 1114 P CB 0.499 32.212 31.700 0.022 0.000 0.901 1115 V N 3.095 122.912 119.914 -0.161 0.000 2.540 1115 V HA -0.013 4.104 4.120 -0.005 0.000 0.297 1115 V C 0.735 176.656 176.094 -0.287 0.000 1.024 1115 V CA 0.819 62.898 62.300 -0.369 0.000 1.105 1115 V CB -0.091 31.250 31.823 -0.803 0.000 0.938 1115 V HN 0.563 nan 8.190 nan 0.000 0.482 1116 D N 6.953 127.187 120.400 -0.276 0.000 2.472 1116 D HA 0.338 4.976 4.640 -0.005 0.000 0.234 1116 D C -1.859 174.274 176.300 -0.279 0.000 1.088 1116 D CA -1.955 51.931 54.000 -0.190 0.000 0.882 1116 D CB 2.256 42.996 40.800 -0.100 0.000 1.037 1116 D HN 0.205 nan 8.370 nan 0.000 0.520 1117 P HA -0.140 nan 4.420 nan 0.000 0.218 1117 P C 1.336 178.523 177.300 -0.187 0.000 1.149 1117 P CA 0.722 63.596 63.100 -0.377 0.000 0.817 1117 P CB 0.401 31.784 31.700 -0.529 0.000 0.785 1118 Q N -0.454 119.278 119.800 -0.113 0.000 2.046 1118 Q HA -0.105 4.232 4.340 -0.005 0.000 0.200 1118 Q C 2.189 178.153 176.000 -0.059 0.000 0.975 1118 Q CA 1.178 56.949 55.803 -0.053 0.000 0.836 1118 Q CB -1.387 27.345 28.738 -0.010 0.000 0.896 1118 Q HN 0.265 nan 8.270 nan 0.000 0.428 1119 L N -0.266 120.913 121.223 -0.073 0.000 2.056 1119 L HA -0.049 4.288 4.340 -0.005 0.000 0.207 1119 L C 2.602 179.424 176.870 -0.080 0.000 1.078 1119 L CA 1.279 56.078 54.840 -0.068 0.000 0.749 1119 L CB -0.321 41.696 42.059 -0.070 0.000 0.901 1119 L HN 0.299 nan 8.230 nan 0.000 0.433 1120 L N -0.307 120.847 121.223 -0.116 0.000 2.478 1120 L HA 0.057 4.394 4.340 -0.005 0.000 0.223 1120 L C 1.302 178.124 176.870 -0.081 0.000 1.140 1120 L CA 0.493 55.265 54.840 -0.113 0.000 0.842 1120 L CB -0.526 41.431 42.059 -0.170 0.000 0.953 1120 L HN 0.487 nan 8.230 nan 0.000 0.452 1121 G N 1.855 110.611 108.800 -0.073 0.000 2.295 1121 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.287 1121 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.287 1121 G C 0.314 175.195 174.900 -0.031 0.000 1.055 1121 G CA 0.520 45.593 45.100 -0.044 0.000 0.922 1121 G HN 0.563 nan 8.290 nan 0.000 0.503 1122 I N -2.707 117.829 120.570 -0.056 0.000 2.620 1122 I HA 0.409 4.576 4.170 -0.005 0.000 0.280 1122 I C -1.098 175.008 176.117 -0.018 0.000 1.143 1122 I CA -2.734 58.565 61.300 -0.001 0.000 1.163 1122 I CB 1.294 39.317 38.000 0.039 0.000 1.461 1122 I HN -0.092 nan 8.210 nan 0.000 0.530 1123 P HA -0.141 nan 4.420 nan 0.000 0.230 1123 P C 0.721 178.049 177.300 0.047 0.000 1.158 1123 P CA 0.999 64.104 63.100 0.008 0.000 0.769 1123 P CB 0.054 31.769 31.700 0.026 0.000 0.807 1124 D N -1.472 118.984 120.400 0.094 0.000 2.371 1124 D HA -0.204 4.433 4.640 -0.005 0.000 0.221 1124 D C 1.792 178.179 176.300 0.146 0.000 0.986 1124 D CA 0.215 54.296 54.000 0.136 0.000 0.899 1124 D CB -1.197 39.707 40.800 0.172 0.000 0.902 1124 D HN 0.170 nan 8.370 nan 0.000 0.530 1125 Y N 0.610 120.838 120.300 -0.120 0.000 2.145 1125 Y HA -0.104 4.443 4.550 -0.004 0.000 0.286 1125 Y C 1.417 177.209 175.900 -0.180 0.000 1.145 1125 Y CA 1.438 59.309 58.100 -0.381 0.000 1.148 1125 Y CB -0.266 37.735 38.460 -0.765 0.000 0.981 1125 Y HN -0.159 nan 8.280 nan 0.000 0.507 1126 F N 0.304 120.253 119.950 -0.002 0.000 2.780 1126 F HA -0.019 4.504 4.527 -0.006 0.000 0.299 1126 F C 1.778 177.546 175.800 -0.053 0.000 1.146 1126 F CA 0.399 58.368 58.000 -0.053 0.000 1.428 1126 F CB -0.532 38.489 39.000 0.034 0.000 1.115 1126 F HN 0.110 nan 8.300 nan 0.000 0.583 1127 D N -0.284 120.196 120.400 0.133 0.000 2.224 1127 D HA -0.067 4.570 4.640 -0.005 0.000 0.205 1127 D C 2.368 178.701 176.300 0.054 0.000 0.965 1127 D CA 0.934 54.987 54.000 0.089 0.000 0.852 1127 D CB 0.382 41.233 40.800 0.084 0.000 0.947 1127 D HN 0.182 nan 8.370 nan 0.000 0.494 1128 I N 0.107 120.688 120.570 0.020 0.000 3.039 1128 I HA 0.002 4.170 4.170 -0.005 0.000 0.270 1128 I C 0.590 176.672 176.117 -0.059 0.000 1.150 1128 I CA 0.506 61.816 61.300 0.017 0.000 1.448 1128 I CB 0.338 38.408 38.000 0.117 0.000 1.197 1128 I HN -0.281 nan 8.210 nan 0.000 0.450 1129 V N 3.979 123.757 119.914 -0.225 0.000 2.288 1129 V HA 0.172 4.289 4.120 -0.005 0.000 0.266 1129 V C 1.228 177.303 176.094 -0.031 0.000 1.048 1129 V CA -0.348 61.807 62.300 -0.241 0.000 0.842 1129 V CB 0.898 32.307 31.823 -0.690 0.000 1.064 1129 V HN 0.192 nan 8.190 nan 0.000 0.472 1130 K N 2.698 123.096 120.400 -0.004 0.000 2.167 1130 K HA 0.067 4.384 4.320 -0.005 0.000 0.203 1130 K C 0.316 176.901 176.600 -0.025 0.000 1.052 1130 K CA 0.743 57.030 56.287 0.000 0.000 0.956 1130 K CB 0.081 32.581 32.500 0.001 0.000 0.735 1130 K HN 0.578 nan 8.250 nan 0.000 0.451 1131 N N 1.979 120.678 118.700 -0.002 0.000 2.804 1131 N HA 0.160 4.898 4.740 -0.005 0.000 0.251 1131 N C -2.777 172.753 175.510 0.033 0.000 1.250 1131 N CA -1.206 51.843 53.050 -0.002 0.000 0.820 1131 N CB 1.558 40.049 38.487 0.006 0.000 1.156 1131 N HN -0.022 nan 8.380 nan 0.000 0.512 1132 P HA 0.097 nan 4.420 nan 0.000 0.269 1132 P C -0.686 176.666 177.300 0.087 0.000 1.209 1132 P CA -0.217 62.983 63.100 0.166 0.000 0.776 1132 P CB 1.009 32.898 31.700 0.317 0.000 0.876 1133 M N 2.176 121.823 119.600 0.078 0.000 2.520 1133 M HA 0.424 4.901 4.480 -0.005 0.000 0.280 1133 M C -2.052 174.261 176.300 0.021 0.000 1.232 1133 M CA -0.376 54.935 55.300 0.019 0.000 0.892 1133 M CB 2.261 34.835 32.600 -0.044 0.000 1.728 1133 M HN 0.536 nan 8.290 nan 0.000 0.475 1134 D N 2.587 122.987 120.400 0.000 0.000 2.639 1134 D HA 0.261 4.898 4.640 -0.005 0.000 0.271 1134 D C -0.287 176.000 176.300 -0.021 0.000 1.254 1134 D CA -0.547 53.462 54.000 0.016 0.000 0.810 1134 D CB 0.637 41.461 40.800 0.041 0.000 1.351 1134 D HN 0.694 nan 8.370 nan 0.000 0.427 1135 L N 0.581 121.776 121.223 -0.045 0.000 2.083 1135 L HA -0.173 4.164 4.340 -0.005 0.000 0.209 1135 L C 2.682 179.630 176.870 0.131 0.000 1.083 1135 L CA 1.941 56.736 54.840 -0.076 0.000 0.752 1135 L CB -0.564 41.245 42.059 -0.418 0.000 0.899 1135 L HN 0.579 nan 8.230 nan 0.000 0.433 1136 S N -1.421 114.366 115.700 0.145 0.000 2.382 1136 S HA -0.176 4.291 4.470 -0.005 0.000 0.228 1136 S C 1.918 176.584 174.600 0.111 0.000 1.027 1136 S CA 1.663 59.970 58.200 0.179 0.000 0.991 1136 S CB -0.664 62.614 63.200 0.129 0.000 0.823 1136 S HN 0.361 nan 8.310 nan 0.000 0.469 1137 T N 2.535 117.132 114.554 0.073 0.000 2.857 1137 T HA 0.195 4.543 4.350 -0.005 0.000 0.266 1137 T C 1.739 176.482 174.700 0.072 0.000 1.048 1137 T CA 1.298 63.427 62.100 0.048 0.000 1.139 1137 T CB -0.427 68.458 68.868 0.028 0.000 0.874 1137 T HN 0.396 nan 8.240 nan 0.000 0.455 1138 I N 1.000 121.633 120.570 0.105 0.000 2.226 1138 I HA -0.192 3.975 4.170 -0.005 0.000 0.245 1138 I C 2.557 178.826 176.117 0.253 0.000 1.100 1138 I CA 1.296 62.717 61.300 0.202 0.000 1.374 1138 I CB -0.275 37.795 38.000 0.116 0.000 1.057 1138 I HN 0.175 nan 8.210 nan 0.000 0.413 1139 K N 1.351 121.874 120.400 0.205 0.000 2.032 1139 K HA -0.241 4.076 4.320 -0.005 0.000 0.209 1139 K C 2.352 179.003 176.600 0.085 0.000 1.048 1139 K CA 1.572 57.955 56.287 0.160 0.000 0.927 1139 K CB -0.205 32.382 32.500 0.146 0.000 0.712 1139 K HN 0.069 nan 8.250 nan 0.000 0.441 1140 R N 0.693 121.227 120.500 0.057 0.000 2.083 1140 R HA -0.159 4.178 4.340 -0.005 0.000 0.237 1140 R C 1.951 178.226 176.300 -0.041 0.000 1.137 1140 R CA 2.041 58.144 56.100 0.004 0.000 0.951 1140 R CB -0.073 30.225 30.300 -0.003 0.000 0.851 1140 R HN 0.159 nan 8.270 nan 0.000 0.434 1141 K N 0.131 120.487 120.400 -0.073 0.000 2.057 1141 K HA -0.144 4.173 4.320 -0.005 0.000 0.206 1141 K C 2.048 178.501 176.600 -0.245 0.000 1.050 1141 K CA 1.128 57.251 56.287 -0.273 0.000 0.935 1141 K CB -0.220 31.977 32.500 -0.506 0.000 0.715 1141 K HN 0.110 nan 8.250 nan 0.000 0.439 1142 L N 1.697 122.957 121.223 0.062 0.000 2.131 1142 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 1142 L C 1.184 178.068 176.870 0.025 0.000 1.092 1142 L CA 1.886 56.823 54.840 0.161 0.000 0.759 1142 L CB -0.233 41.936 42.059 0.184 0.000 0.903 1142 L HN 0.099 nan 8.230 nan 0.000 0.435 1143 D N -1.548 118.851 120.400 -0.002 0.000 2.323 1143 D HA 0.006 4.643 4.640 -0.005 0.000 0.209 1143 D C 1.288 177.567 176.300 -0.035 0.000 0.973 1143 D CA 1.295 55.284 54.000 -0.018 0.000 0.874 1143 D CB 0.167 40.958 40.800 -0.015 0.000 0.930 1143 D HN 0.502 nan 8.370 nan 0.000 0.521 1144 T N -3.639 110.879 114.554 -0.061 0.000 3.339 1144 T HA 0.435 4.782 4.350 -0.005 0.000 0.292 1144 T C 1.260 175.909 174.700 -0.085 0.000 1.012 1144 T CA 0.053 62.114 62.100 -0.066 0.000 0.937 1144 T CB 0.453 69.279 68.868 -0.070 0.000 1.164 1144 T HN 0.067 nan 8.240 nan 0.000 0.509 1145 G N 1.821 110.573 108.800 -0.080 0.000 2.179 1145 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.257 1145 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.257 1145 G C 0.670 175.499 174.900 -0.118 0.000 1.010 1145 G CA 0.645 45.703 45.100 -0.070 0.000 0.736 1145 G HN 0.596 nan 8.290 nan 0.000 0.513 1146 Q N -1.547 118.113 119.800 -0.233 0.000 2.389 1146 Q HA 0.092 4.429 4.340 -0.005 0.000 0.204 1146 Q C 0.020 175.779 176.000 -0.401 0.000 0.944 1146 Q CA 0.568 56.171 55.803 -0.334 0.000 0.908 1146 Q CB 0.273 28.751 28.738 -0.433 0.000 1.002 1146 Q HN 0.680 nan 8.270 nan 0.000 0.493 1147 Y N 1.005 121.249 120.300 -0.094 0.000 2.454 1147 Y HA 0.112 4.660 4.550 -0.004 0.000 0.345 1147 Y C 0.895 176.700 175.900 -0.158 0.000 0.970 1147 Y CA -0.499 57.509 58.100 -0.153 0.000 1.204 1147 Y CB 0.710 39.085 38.460 -0.141 0.000 1.122 1147 Y HN 0.012 nan 8.280 nan 0.000 0.514 1148 Q N 2.019 121.802 119.800 -0.028 0.000 2.172 1148 Q HA 0.073 4.410 4.340 -0.005 0.000 0.200 1148 Q C 0.793 176.782 176.000 -0.019 0.000 0.964 1148 Q CA 1.344 57.146 55.803 -0.002 0.000 0.855 1148 Q CB 0.353 29.100 28.738 0.014 0.000 0.918 1148 Q HN 0.756 nan 8.270 nan 0.000 0.444 1149 E N 0.283 120.362 120.200 -0.201 0.000 2.317 1149 E HA 0.252 4.600 4.350 -0.005 0.000 0.270 1149 E C -2.550 173.765 176.600 -0.476 0.000 0.885 1149 E CA -2.123 54.085 56.400 -0.319 0.000 0.760 1149 E CB 0.874 30.486 29.700 -0.146 0.000 1.227 1149 E HN -0.218 nan 8.360 nan 0.000 0.434 1150 P HA -0.208 nan 4.420 nan 0.000 0.217 1150 P C 1.610 178.865 177.300 -0.075 0.000 1.151 1150 P CA 2.127 65.067 63.100 -0.267 0.000 0.849 1150 P CB -0.069 31.507 31.700 -0.207 0.000 0.787 1151 W N 0.199 121.490 121.300 -0.015 0.000 2.425 1151 W HA -0.079 4.580 4.660 -0.003 0.000 0.277 1151 W C 1.260 177.791 176.519 0.021 0.000 1.231 1151 W CA 0.634 57.995 57.345 0.028 0.000 1.248 1151 W CB -1.504 27.978 29.460 0.036 0.000 1.117 1151 W HN 0.107 nan 8.180 nan 0.000 0.568 1152 Q N 0.107 119.508 119.800 -0.664 0.000 2.172 1152 Q HA -0.209 4.128 4.340 -0.005 0.000 0.200 1152 Q C 2.171 177.958 176.000 -0.354 0.000 0.964 1152 Q CA 1.896 57.377 55.803 -0.537 0.000 0.855 1152 Q CB -0.657 27.724 28.738 -0.595 0.000 0.918 1152 Q HN 0.393 nan 8.270 nan 0.000 0.444 1153 Y N 0.790 120.606 120.300 -0.807 0.000 2.163 1153 Y HA -0.209 4.338 4.550 -0.005 0.000 0.288 1153 Y C 2.022 177.675 175.900 -0.412 0.000 1.136 1153 Y CA 1.133 58.556 58.100 -1.129 0.000 1.147 1153 Y CB -0.365 37.493 38.460 -1.002 0.000 0.987 1153 Y HN -0.184 nan 8.280 nan 0.000 0.509 1154 V N 1.046 120.850 119.914 -0.183 0.000 2.282 1154 V HA -0.343 3.774 4.120 -0.005 0.000 0.249 1154 V C 2.074 178.200 176.094 0.053 0.000 1.057 1154 V CA 2.329 64.656 62.300 0.044 0.000 1.032 1154 V CB -0.772 31.251 31.823 0.333 0.000 0.645 1154 V HN 0.405 nan 8.190 nan 0.000 0.447 1155 D N -0.204 120.245 120.400 0.082 0.000 2.123 1155 D HA -0.164 4.473 4.640 -0.005 0.000 0.196 1155 D C 1.954 178.244 176.300 -0.018 0.000 0.992 1155 D CA 1.395 55.470 54.000 0.124 0.000 0.833 1155 D CB -0.347 40.568 40.800 0.193 0.000 0.954 1155 D HN 0.409 nan 8.370 nan 0.000 0.455 1156 D N -0.490 119.817 120.400 -0.155 0.000 2.149 1156 D HA -0.066 4.571 4.640 -0.005 0.000 0.201 1156 D C 2.218 178.248 176.300 -0.451 0.000 0.972 1156 D CA 0.239 54.118 54.000 -0.202 0.000 0.835 1156 D CB 0.012 40.761 40.800 -0.085 0.000 0.966 1156 D HN 0.045 nan 8.370 nan 0.000 0.476 1157 V N -0.329 119.131 119.914 -0.756 0.000 2.358 1157 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 1157 V C 2.021 177.227 176.094 -1.480 0.000 1.047 1157 V CA 1.274 62.790 62.300 -1.306 0.000 1.035 1157 V CB -0.606 30.081 31.823 -1.893 0.000 0.658 1157 V HN 0.283 nan 8.190 nan 0.000 0.452 1158 W N -0.533 120.303 121.300 -0.774 0.000 2.402 1158 W HA -0.104 4.554 4.660 -0.004 0.000 0.286 1158 W C 2.226 178.567 176.519 -0.297 0.000 1.221 1158 W CA 1.051 58.153 57.345 -0.406 0.000 1.257 1158 W CB -0.423 28.987 29.460 -0.082 0.000 1.120 1158 W HN 0.192 nan 8.180 nan 0.000 0.551 1159 L N 0.470 121.627 121.223 -0.110 0.000 2.027 1159 L HA -0.160 4.177 4.340 -0.005 0.000 0.206 1159 L C 2.376 179.159 176.870 -0.145 0.000 1.074 1159 L CA 2.082 56.886 54.840 -0.060 0.000 0.745 1159 L CB -1.180 40.853 42.059 -0.043 0.000 0.898 1159 L HN 0.110 nan 8.230 nan 0.000 0.433 1160 M N -1.503 117.906 119.600 -0.319 0.000 2.082 1160 M HA -0.287 4.190 4.480 -0.005 0.000 0.258 1160 M C 2.102 178.231 176.300 -0.285 0.000 1.069 1160 M CA 2.115 57.233 55.300 -0.303 0.000 1.102 1160 M CB -0.228 32.089 32.600 -0.472 0.000 1.336 1160 M HN 0.268 nan 8.290 nan 0.000 0.404 1161 F N 0.734 120.340 119.950 -0.574 0.000 2.075 1161 F HA -0.150 4.374 4.527 -0.005 0.000 0.297 1161 F C 2.103 177.442 175.800 -0.769 0.000 1.113 1161 F CA 1.720 59.132 58.000 -0.980 0.000 1.218 1161 F CB -1.693 36.532 39.000 -1.292 0.000 0.984 1161 F HN 0.315 nan 8.300 nan 0.000 0.472 1162 N N 0.054 118.732 118.700 -0.037 0.000 2.166 1162 N HA -0.183 4.555 4.740 -0.005 0.000 0.186 1162 N C 1.511 177.111 175.510 0.150 0.000 1.019 1162 N CA 1.016 54.196 53.050 0.217 0.000 0.856 1162 N CB -0.187 38.473 38.487 0.288 0.000 0.993 1162 N HN 0.149 nan 8.380 nan 0.000 0.426 1163 N N 0.947 119.689 118.700 0.069 0.000 2.069 1163 N HA -0.142 4.595 4.740 -0.005 0.000 0.191 1163 N C 1.616 177.222 175.510 0.160 0.000 1.031 1163 N CA 1.327 54.432 53.050 0.092 0.000 0.852 1163 N CB -0.526 38.008 38.487 0.079 0.000 1.018 1163 N HN 0.258 nan 8.380 nan 0.000 0.423 1164 A N 0.456 123.338 122.820 0.103 0.000 1.898 1164 A HA -0.099 4.218 4.320 -0.005 0.000 0.216 1164 A C 1.864 179.555 177.584 0.180 0.000 1.181 1164 A CA 0.876 53.006 52.037 0.155 0.000 0.620 1164 A CB -0.792 18.280 19.000 0.121 0.000 0.819 1164 A HN 0.340 nan 8.150 nan 0.000 0.442 1165 W N -0.813 120.492 121.300 0.008 0.000 2.425 1165 W HA 0.014 4.672 4.660 -0.003 0.000 0.277 1165 W C 1.844 178.472 176.519 0.182 0.000 1.231 1165 W CA 0.895 58.172 57.345 -0.113 0.000 1.248 1165 W CB -0.781 28.558 29.460 -0.201 0.000 1.117 1165 W HN 0.415 nan 8.180 nan 0.000 0.568 1166 L N -1.146 120.303 121.223 0.376 0.000 2.249 1166 L HA -0.058 4.279 4.340 -0.005 0.000 0.207 1166 L C 2.167 179.189 176.870 0.252 0.000 1.090 1166 L CA 1.627 56.637 54.840 0.283 0.000 0.802 1166 L CB -1.116 41.071 42.059 0.214 0.000 0.947 1166 L HN -0.073 nan 8.230 nan 0.000 0.453 1167 Y N 0.140 120.544 120.300 0.173 0.000 2.365 1167 Y HA 0.155 4.703 4.550 -0.004 0.000 0.293 1167 Y C 0.747 176.755 175.900 0.180 0.000 1.119 1167 Y CA 0.276 58.464 58.100 0.146 0.000 1.203 1167 Y CB 0.265 38.815 38.460 0.151 0.000 1.026 1167 Y HN 0.221 nan 8.280 nan 0.000 0.549 1168 N N 0.804 119.647 118.700 0.239 0.000 2.384 1168 N HA 0.251 4.988 4.740 -0.005 0.000 0.301 1168 N C -0.914 174.731 175.510 0.226 0.000 1.133 1168 N CA -0.711 52.466 53.050 0.211 0.000 0.853 1168 N CB 1.320 40.012 38.487 0.342 0.000 1.241 1168 N HN 0.084 nan 8.380 nan 0.000 0.502 1169 R N 1.051 121.592 120.500 0.068 0.000 2.640 1169 R HA -0.055 4.282 4.340 -0.005 0.000 0.270 1169 R C 1.450 177.639 176.300 -0.185 0.000 1.024 1169 R CA 0.227 56.300 56.100 -0.045 0.000 1.085 1169 R CB 0.923 31.187 30.300 -0.060 0.000 0.963 1169 R HN 0.659 nan 8.270 nan 0.000 0.426 1170 K N 1.099 121.203 120.400 -0.494 0.000 2.063 1170 K HA -0.150 4.168 4.320 -0.005 0.000 0.208 1170 K C 1.351 177.617 176.600 -0.556 0.000 1.048 1170 K CA 2.068 57.680 56.287 -1.125 0.000 0.928 1170 K CB 0.075 32.129 32.500 -0.742 0.000 0.713 1170 K HN 0.725 nan 8.250 nan 0.000 0.442 1171 T N -1.025 113.386 114.554 -0.238 0.000 3.144 1171 T HA 0.078 4.425 4.350 -0.005 0.000 0.249 1171 T C 0.649 175.335 174.700 -0.024 0.000 1.089 1171 T CA -0.045 62.001 62.100 -0.089 0.000 0.989 1171 T CB -0.147 68.681 68.868 -0.067 0.000 0.992 1171 T HN 0.237 nan 8.240 nan 0.000 0.540 1172 S N 1.046 116.742 115.700 -0.007 0.000 2.579 1172 S HA 0.213 4.680 4.470 -0.005 0.000 0.275 1172 S C 1.362 175.968 174.600 0.011 0.000 1.345 1172 S CA -0.763 57.444 58.200 0.012 0.000 1.031 1172 S CB 1.366 64.594 63.200 0.047 0.000 0.892 1172 S HN 0.517 nan 8.310 nan 0.000 0.529 1173 R N 1.050 121.477 120.500 -0.122 0.000 2.091 1173 R HA -0.098 4.239 4.340 -0.005 0.000 0.238 1173 R C 1.739 177.823 176.300 -0.360 0.000 1.136 1173 R CA 1.882 57.758 56.100 -0.373 0.000 0.959 1173 R CB -0.870 29.105 30.300 -0.542 0.000 0.856 1173 R HN 0.625 nan 8.270 nan 0.000 0.437 1174 V N 0.361 120.187 119.914 -0.146 0.000 2.295 1174 V HA -0.271 3.846 4.120 -0.005 0.000 0.246 1174 V C 2.046 178.312 176.094 0.287 0.000 1.049 1174 V CA 2.055 64.366 62.300 0.018 0.000 1.024 1174 V CB -0.721 31.101 31.823 -0.002 0.000 0.648 1174 V HN 0.416 nan 8.190 nan 0.000 0.447 1175 Y N 0.820 121.231 120.300 0.185 0.000 2.114 1175 Y HA -0.245 4.303 4.550 -0.005 0.000 0.284 1175 Y C 2.649 178.740 175.900 0.319 0.000 1.143 1175 Y CA 1.967 60.247 58.100 0.300 0.000 1.135 1175 Y CB -0.046 38.571 38.460 0.261 0.000 0.980 1175 Y HN 0.123 nan 8.280 nan 0.000 0.499 1176 K N -0.661 120.045 120.400 0.510 0.000 2.063 1176 K HA -0.186 4.131 4.320 -0.005 0.000 0.208 1176 K C 1.792 178.677 176.600 0.474 0.000 1.048 1176 K CA 1.598 58.148 56.287 0.438 0.000 0.928 1176 K CB -0.408 32.299 32.500 0.345 0.000 0.713 1176 K HN 0.246 nan 8.250 nan 0.000 0.442 1177 F N 0.925 120.987 119.950 0.188 0.000 2.134 1177 F HA -0.226 4.297 4.527 -0.006 0.000 0.299 1177 F C 2.753 178.584 175.800 0.053 0.000 1.097 1177 F CA 0.184 58.282 58.000 0.164 0.000 1.264 1177 F CB -1.357 37.795 39.000 0.254 0.000 1.001 1177 F HN 0.160 nan 8.300 nan 0.000 0.479 1178 C N -0.402 119.028 119.300 0.217 0.000 2.413 1178 C HA -0.184 4.273 4.460 -0.005 0.000 0.276 1178 C C 3.069 177.808 174.990 -0.418 0.000 1.248 1178 C CA 1.792 60.595 59.018 -0.358 0.000 1.742 1178 C CB -1.248 26.207 27.740 -0.475 0.000 2.017 1178 C HN 0.414 nan 8.230 nan 0.000 0.481 1179 S N 0.361 116.082 115.700 0.034 0.000 2.382 1179 S HA -0.172 4.295 4.470 -0.005 0.000 0.228 1179 S C 1.821 176.393 174.600 -0.047 0.000 1.027 1179 S CA 1.827 60.114 58.200 0.144 0.000 0.991 1179 S CB -0.403 62.963 63.200 0.278 0.000 0.823 1179 S HN 0.697 nan 8.310 nan 0.000 0.469 1180 K N 2.033 122.410 120.400 -0.038 0.000 2.032 1180 K HA 0.021 4.339 4.320 -0.005 0.000 0.209 1180 K C 1.803 178.298 176.600 -0.175 0.000 1.048 1180 K CA 1.351 57.588 56.287 -0.083 0.000 0.927 1180 K CB -0.776 31.680 32.500 -0.073 0.000 0.712 1180 K HN 0.315 nan 8.250 nan 0.000 0.441 1181 L N 0.026 121.074 121.223 -0.292 0.000 2.079 1181 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 1181 L C 2.488 179.099 176.870 -0.432 0.000 1.081 1181 L CA 1.426 56.068 54.840 -0.329 0.000 0.752 1181 L CB -0.806 41.012 42.059 -0.401 0.000 0.896 1181 L HN 0.323 nan 8.230 nan 0.000 0.433 1182 A N -0.021 122.267 122.820 -0.887 0.000 1.902 1182 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 1182 A C 2.149 179.627 177.584 -0.177 0.000 1.181 1182 A CA 1.544 53.062 52.037 -0.864 0.000 0.623 1182 A CB -0.386 18.131 19.000 -0.806 0.000 0.818 1182 A HN 0.445 nan 8.150 nan 0.000 0.443 1183 E N -0.408 119.726 120.200 -0.110 0.000 2.077 1183 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 1183 E C 1.991 178.604 176.600 0.022 0.000 0.989 1183 E CA 1.358 57.755 56.400 -0.004 0.000 0.800 1183 E CB -0.270 29.425 29.700 -0.009 0.000 0.746 1183 E HN 0.396 nan 8.360 nan 0.000 0.452 1184 V N 0.865 120.783 119.914 0.007 0.000 2.295 1184 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 1184 V C 1.964 178.123 176.094 0.109 0.000 1.049 1184 V CA 1.742 64.068 62.300 0.044 0.000 1.024 1184 V CB -0.486 31.356 31.823 0.031 0.000 0.648 1184 V HN 0.255 nan 8.190 nan 0.000 0.447 1185 F N 0.907 120.846 119.950 -0.017 0.000 2.095 1185 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 1185 F C 2.517 178.360 175.800 0.071 0.000 1.104 1185 F CA 2.101 60.117 58.000 0.027 0.000 1.232 1185 F CB -0.043 38.977 39.000 0.032 0.000 0.987 1185 F HN 0.185 nan 8.300 nan 0.000 0.475 1186 E N -0.494 119.789 120.200 0.138 0.000 2.058 1186 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 1186 E C 2.188 178.787 176.600 -0.002 0.000 0.997 1186 E CA 1.798 58.259 56.400 0.101 0.000 0.801 1186 E CB -0.370 29.451 29.700 0.201 0.000 0.746 1186 E HN 0.398 nan 8.360 nan 0.000 0.450 1187 Q N 0.255 120.060 119.800 0.009 0.000 2.135 1187 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 1187 Q C 2.044 178.019 176.000 -0.043 0.000 0.981 1187 Q CA 1.240 57.039 55.803 -0.007 0.000 0.856 1187 Q CB -0.221 28.522 28.738 0.008 0.000 0.902 1187 Q HN 0.372 nan 8.270 nan 0.000 0.425 1188 E N -0.288 119.863 120.200 -0.082 0.000 2.060 1188 E HA 0.003 4.350 4.350 -0.005 0.000 0.189 1188 E C 2.041 178.541 176.600 -0.167 0.000 0.974 1188 E CA 0.601 56.944 56.400 -0.095 0.000 0.808 1188 E CB -0.291 29.377 29.700 -0.053 0.000 0.768 1188 E HN 0.363 nan 8.360 nan 0.000 0.453 1189 I N 2.436 122.792 120.570 -0.356 0.000 2.361 1189 I HA -0.222 3.945 4.170 -0.005 0.000 0.251 1189 I C 1.411 177.434 176.117 -0.157 0.000 1.133 1189 I CA 1.330 62.402 61.300 -0.380 0.000 1.413 1189 I CB -0.218 37.294 38.000 -0.813 0.000 1.073 1189 I HN -0.079 nan 8.210 nan 0.000 0.424 1190 D N 1.200 121.537 120.400 -0.105 0.000 2.078 1190 D HA -0.129 4.508 4.640 -0.005 0.000 0.193 1190 D C -0.397 175.893 176.300 -0.018 0.000 0.990 1190 D CA 2.006 55.985 54.000 -0.035 0.000 0.827 1190 D CB -2.072 38.721 40.800 -0.012 0.000 0.975 1190 D HN 0.303 nan 8.370 nan 0.000 0.451 1191 P HA -0.069 nan 4.420 nan 0.000 0.217 1191 P C 1.914 179.212 177.300 -0.003 0.000 1.150 1191 P CA 0.702 63.798 63.100 -0.006 0.000 0.832 1191 P CB 0.066 31.761 31.700 -0.008 0.000 0.787 1192 V N 0.109 120.013 119.914 -0.017 0.000 2.295 1192 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 1192 V C 2.746 178.845 176.094 0.008 0.000 1.049 1192 V CA 1.819 64.112 62.300 -0.011 0.000 1.024 1192 V CB -1.092 30.713 31.823 -0.030 0.000 0.648 1192 V HN 0.033 nan 8.190 nan 0.000 0.447 1193 M N -0.237 119.369 119.600 0.011 0.000 2.175 1193 M HA -0.170 4.307 4.480 -0.005 0.000 0.264 1193 M C 2.558 178.892 176.300 0.057 0.000 1.063 1193 M CA 2.294 57.618 55.300 0.041 0.000 1.119 1193 M CB -1.519 31.112 32.600 0.051 0.000 1.377 1193 M HN 0.617 nan 8.290 nan 0.000 0.415 1194 Q N 0.395 120.220 119.800 0.041 0.000 2.084 1194 Q HA -0.139 4.198 4.340 -0.005 0.000 0.202 1194 Q C 2.176 178.206 176.000 0.050 0.000 0.978 1194 Q CA 2.423 58.252 55.803 0.043 0.000 0.844 1194 Q CB -1.441 27.314 28.738 0.028 0.000 0.898 1194 Q HN 0.755 nan 8.270 nan 0.000 0.426 1195 S N -0.394 115.333 115.700 0.045 0.000 2.402 1195 S HA -0.013 4.454 4.470 -0.005 0.000 0.229 1195 S C 2.092 176.740 174.600 0.079 0.000 1.021 1195 S CA 1.216 59.446 58.200 0.049 0.000 0.974 1195 S CB -0.271 62.950 63.200 0.035 0.000 0.800 1195 S HN 0.607 nan 8.310 nan 0.000 0.484 1196 L N 0.782 122.067 121.223 0.104 0.000 2.131 1196 L HA 0.323 4.660 4.340 -0.005 0.000 0.206 1196 L C 1.517 178.524 176.870 0.229 0.000 1.087 1196 L CA 0.733 55.690 54.840 0.194 0.000 0.767 1196 L CB -0.611 41.551 42.059 0.172 0.000 0.917 1196 L HN 0.620 nan 8.230 nan 0.000 0.441 1197 G N 0.000 108.898 108.800 0.164 0.000 5.446 1197 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 1197 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1197 G CA 0.000 45.186 45.100 0.144 0.000 0.502 1197 G HN 0.000 nan 8.290 nan 0.000 0.925