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 2x4y_1_O DATA FIRST_RESID 1080 DATA SEQUENCE DSPLDALDLV WAKCRGYPSY PALIIDPKMP REGMFHHGVP IPVPPLEVLK DATA SEQUENCE LGEQMTQEAR EHLYLVLFFD NKRTWQWLPR TKLVPLGVNQ DLDKEKMLEG DATA SEQUENCE RKSNIRKSVQ IAYHRALQHR SKV 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 1080 D HA 0.000 nan 4.640 nan 0.000 0.175 1080 D C 0.000 176.329 176.300 0.048 0.000 2.045 1080 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1080 D CB 0.000 40.821 40.800 0.035 0.000 0.688 1081 S N 0.376 116.100 115.700 0.040 0.000 2.564 1081 S HA 0.323 4.795 4.470 0.003 0.000 0.263 1081 S C -2.501 172.133 174.600 0.058 0.000 1.378 1081 S CA -0.460 57.765 58.200 0.042 0.000 0.996 1081 S CB -0.141 63.078 63.200 0.033 0.000 0.881 1081 S HN 0.178 nan 8.310 nan 0.000 0.555 1082 P HA 0.439 nan 4.420 nan 0.000 0.286 1082 P C -0.960 176.393 177.300 0.088 0.000 1.269 1082 P CA -0.400 62.765 63.100 0.108 0.000 0.787 1082 P CB 0.543 32.294 31.700 0.085 0.000 0.920 1083 L N 2.874 124.155 121.223 0.097 0.000 2.344 1083 L HA 0.499 4.841 4.340 0.003 0.000 0.272 1083 L C 0.423 177.364 176.870 0.120 0.000 1.035 1083 L CA -0.604 54.241 54.840 0.007 0.000 0.807 1083 L CB 0.946 42.856 42.059 -0.249 0.000 1.237 1083 L HN 0.223 nan 8.230 nan 0.000 0.442 1084 D N 0.473 120.913 120.400 0.067 0.000 2.299 1084 D HA 0.481 5.122 4.640 0.003 0.000 0.243 1084 D C -0.280 176.056 176.300 0.059 0.000 0.982 1084 D CA -0.347 53.703 54.000 0.083 0.000 0.924 1084 D CB 1.990 42.822 40.800 0.053 0.000 1.238 1084 D HN 0.571 nan 8.370 nan 0.000 0.484 1085 A N 1.178 124.029 122.820 0.052 0.000 2.546 1085 A HA 0.296 4.617 4.320 0.003 0.000 0.243 1085 A C 1.063 178.618 177.584 -0.048 0.000 1.063 1085 A CA 0.246 52.286 52.037 0.006 0.000 0.757 1085 A CB -0.403 18.592 19.000 -0.009 0.000 0.991 1085 A HN 0.767 nan 8.150 nan 0.000 0.503 1086 L N -0.170 121.014 121.223 -0.064 0.000 4.793 1086 L HA -0.173 4.168 4.340 0.003 0.000 0.404 1086 L C -0.393 176.481 176.870 0.006 0.000 1.022 1086 L CA 0.316 55.115 54.840 -0.067 0.000 1.242 1086 L CB -2.052 39.888 42.059 -0.198 0.000 2.049 1086 L HN 0.672 nan 8.230 nan 0.000 0.637 1087 D N 1.107 121.503 120.400 -0.007 0.000 2.372 1087 D HA 0.500 5.141 4.640 0.003 0.000 0.243 1087 D C 0.378 176.668 176.300 -0.017 0.000 1.121 1087 D CA -0.028 53.975 54.000 0.004 0.000 0.898 1087 D CB 0.967 41.758 40.800 -0.016 0.000 1.202 1087 D HN 0.105 nan 8.370 nan 0.000 0.428 1088 L N 1.540 122.757 121.223 -0.010 0.000 2.326 1088 L HA 0.447 4.788 4.340 0.003 0.000 0.278 1088 L C 0.109 176.926 176.870 -0.088 0.000 1.092 1088 L CA -0.636 54.175 54.840 -0.048 0.000 0.810 1088 L CB 0.986 42.990 42.059 -0.091 0.000 1.153 1088 L HN 0.157 nan 8.230 nan 0.000 0.439 1089 V N -1.211 118.628 119.914 -0.125 0.000 3.049 1089 V HA 0.490 4.612 4.120 0.003 0.000 0.309 1089 V C -1.409 174.589 176.094 -0.160 0.000 1.148 1089 V CA -1.103 61.138 62.300 -0.099 0.000 0.990 1089 V CB 1.626 33.411 31.823 -0.063 0.000 1.039 1089 V HN 0.670 nan 8.190 nan 0.000 0.430 1090 W N 1.789 123.121 121.300 0.054 0.000 2.311 1090 W HA 0.740 5.403 4.660 0.005 0.000 0.310 1090 W C 0.430 177.007 176.519 0.096 0.000 1.274 1090 W CA 0.293 57.692 57.345 0.090 0.000 1.215 1090 W CB 1.400 30.900 29.460 0.067 0.000 1.227 1090 W HN 0.972 nan 8.180 nan 0.000 0.523 1091 A N 3.932 126.975 122.820 0.372 0.000 2.318 1091 A HA 0.646 4.968 4.320 0.003 0.000 0.317 1091 A C -1.026 176.808 177.584 0.417 0.000 1.159 1091 A CA -0.943 51.273 52.037 0.298 0.000 0.799 1091 A CB 1.105 20.179 19.000 0.123 0.000 1.194 1091 A HN 0.451 nan 8.150 nan 0.000 0.479 1092 K N 1.431 122.018 120.400 0.311 0.000 2.235 1092 K HA 0.646 4.967 4.320 0.003 0.000 0.266 1092 K C -1.264 175.510 176.600 0.291 0.000 0.980 1092 K CA -0.128 56.332 56.287 0.289 0.000 0.849 1092 K CB 0.971 33.595 32.500 0.207 0.000 1.098 1092 K HN 0.670 nan 8.250 nan 0.000 0.445 1093 C N 3.495 122.993 119.300 0.330 0.000 2.779 1093 C HA 0.520 4.981 4.460 0.003 0.000 0.314 1093 C C -0.913 174.263 174.990 0.310 0.000 1.231 1093 C CA -1.126 58.108 59.018 0.361 0.000 1.652 1093 C CB 1.320 29.334 27.740 0.457 0.000 2.198 1093 C HN 1.010 nan 8.230 nan 0.000 0.483 1094 R N 1.646 122.264 120.500 0.196 0.000 2.730 1094 R HA 0.285 4.627 4.340 0.003 0.000 0.327 1094 R C 0.745 176.931 176.300 -0.191 0.000 0.825 1094 R CA 1.063 57.184 56.100 0.034 0.000 1.130 1094 R CB -1.035 29.280 30.300 0.024 0.000 0.883 1094 R HN 1.401 nan 8.270 nan 0.000 0.407 1095 G N 2.029 110.732 108.800 -0.162 0.000 2.359 1095 G HA2 -0.282 3.680 3.960 0.003 0.000 0.298 1095 G HA3 -0.282 3.680 3.960 0.003 0.000 0.298 1095 G C -0.997 173.612 174.900 -0.485 0.000 1.030 1095 G CA 0.193 45.124 45.100 -0.281 0.000 1.149 1095 G HN 0.692 nan 8.290 nan 0.000 0.512 1096 Y N -1.379 118.935 120.300 0.023 0.000 2.609 1096 Y HA 0.582 5.134 4.550 0.004 0.000 0.336 1096 Y C -2.274 173.663 175.900 0.063 0.000 1.129 1096 Y CA -2.246 55.871 58.100 0.027 0.000 1.040 1096 Y CB 1.579 40.038 38.460 -0.001 0.000 1.310 1096 Y HN 0.120 nan 8.280 nan 0.000 0.460 1097 P HA 0.271 nan 4.420 nan 0.000 0.276 1097 P C -0.724 176.741 177.300 0.274 0.000 1.261 1097 P CA -0.598 62.622 63.100 0.200 0.000 0.800 1097 P CB 0.649 32.439 31.700 0.151 0.000 1.066 1098 S N 0.093 115.932 115.700 0.232 0.000 2.558 1098 S HA 0.031 4.503 4.470 0.003 0.000 0.291 1098 S C -0.442 174.490 174.600 0.553 0.000 1.306 1098 S CA 0.568 58.986 58.200 0.363 0.000 1.056 1098 S CB -0.551 62.806 63.200 0.262 0.000 0.836 1098 S HN 0.381 nan 8.310 nan 0.000 0.504 1099 Y N 2.818 123.394 120.300 0.461 0.000 2.477 1099 Y HA 0.423 4.974 4.550 0.002 0.000 0.347 1099 Y C -2.702 173.386 175.900 0.313 0.000 0.981 1099 Y CA -2.400 55.914 58.100 0.357 0.000 1.033 1099 Y CB 1.751 40.259 38.460 0.080 0.000 1.245 1099 Y HN 0.412 nan 8.280 nan 0.000 0.455 1100 P HA 0.413 nan 4.420 nan 0.000 0.271 1100 P C -1.372 176.093 177.300 0.275 0.000 1.216 1100 P CA 0.245 63.218 63.100 -0.212 0.000 0.776 1100 P CB 1.028 32.471 31.700 -0.427 0.000 0.881 1101 A N 2.396 125.293 122.820 0.128 0.000 2.599 1101 A HA 0.721 5.043 4.320 0.003 0.000 0.290 1101 A C -2.033 175.495 177.584 -0.094 0.000 1.101 1101 A CA -0.494 51.497 52.037 -0.076 0.000 0.674 1101 A CB 0.900 19.641 19.000 -0.432 0.000 1.277 1101 A HN 0.465 nan 8.150 nan 0.000 0.419 1102 L N 0.841 121.846 121.223 -0.364 0.000 2.362 1102 L HA 0.663 5.005 4.340 0.003 0.000 0.275 1102 L C -0.869 175.826 176.870 -0.292 0.000 0.998 1102 L CA -0.397 54.267 54.840 -0.292 0.000 0.820 1102 L CB 1.298 43.068 42.059 -0.481 0.000 1.270 1102 L HN 0.602 nan 8.230 nan 0.000 0.415 1103 I N 5.833 126.296 120.570 -0.179 0.000 2.471 1103 I HA 0.208 4.380 4.170 0.003 0.000 0.286 1103 I C -0.330 175.726 176.117 -0.101 0.000 1.079 1103 I CA -0.044 61.183 61.300 -0.123 0.000 1.398 1103 I CB 0.526 38.495 38.000 -0.051 0.000 1.403 1103 I HN 0.377 nan 8.210 nan 0.000 0.530 1104 I N 5.199 125.718 120.570 -0.086 0.000 2.474 1104 I HA 0.189 4.360 4.170 0.003 0.000 0.294 1104 I C -0.061 176.038 176.117 -0.031 0.000 1.005 1104 I CA -0.546 60.729 61.300 -0.042 0.000 1.113 1104 I CB 1.729 39.762 38.000 0.054 0.000 1.289 1104 I HN 0.477 nan 8.210 nan 0.000 0.436 1105 D N 8.250 128.639 120.400 -0.017 0.000 2.346 1105 D HA 0.141 4.783 4.640 0.003 0.000 0.260 1105 D C -1.702 174.589 176.300 -0.015 0.000 1.252 1105 D CA -1.714 52.285 54.000 -0.003 0.000 0.895 1105 D CB 1.489 42.287 40.800 -0.004 0.000 1.097 1105 D HN 0.183 nan 8.370 nan 0.000 0.489 1106 P HA -0.103 nan 4.420 nan 0.000 0.223 1106 P C 0.416 177.725 177.300 0.014 0.000 1.144 1106 P CA 0.934 64.046 63.100 0.020 0.000 0.783 1106 P CB 0.305 32.128 31.700 0.205 0.000 0.771 1107 K N -0.535 119.874 120.400 0.015 0.000 2.498 1107 K HA 0.215 4.537 4.320 0.003 0.000 0.207 1107 K C 0.810 177.406 176.600 -0.007 0.000 1.033 1107 K CA -0.263 56.027 56.287 0.005 0.000 1.138 1107 K CB -0.858 31.650 32.500 0.013 0.000 0.860 1107 K HN 0.386 nan 8.250 nan 0.000 0.490 1108 M N 0.226 119.816 119.600 -0.016 0.000 2.240 1108 M HA 0.222 4.704 4.480 0.003 0.000 0.317 1108 M C -2.052 174.233 176.300 -0.025 0.000 1.087 1108 M CA -1.309 53.977 55.300 -0.022 0.000 1.176 1108 M CB -0.678 31.905 32.600 -0.029 0.000 1.439 1108 M HN -0.263 nan 8.290 nan 0.000 0.452 1109 P HA 0.018 nan 4.420 nan 0.000 0.262 1109 P C -0.033 177.248 177.300 -0.032 0.000 1.182 1109 P CA -0.042 63.044 63.100 -0.024 0.000 0.761 1109 P CB 0.350 32.037 31.700 -0.021 0.000 0.795 1110 R N 2.987 123.470 120.500 -0.029 0.000 2.237 1110 R HA -0.104 4.238 4.340 0.003 0.000 0.219 1110 R C 1.396 177.676 176.300 -0.033 0.000 1.080 1110 R CA 0.988 57.068 56.100 -0.033 0.000 0.995 1110 R CB -0.442 29.840 30.300 -0.029 0.000 0.875 1110 R HN 0.630 nan 8.270 nan 0.000 0.462 1111 E N 0.414 120.596 120.200 -0.030 0.000 2.437 1111 E HA 0.110 4.462 4.350 0.003 0.000 0.189 1111 E C 0.372 176.938 176.600 -0.056 0.000 1.054 1111 E CA 0.512 56.894 56.400 -0.031 0.000 0.874 1111 E CB -0.112 29.578 29.700 -0.015 0.000 1.011 1111 E HN 0.183 nan 8.360 nan 0.000 0.474 1112 G N 1.457 110.215 108.800 -0.070 0.000 2.796 1112 G HA2 -0.125 3.837 3.960 0.003 0.000 0.571 1112 G HA3 -0.125 3.837 3.960 0.003 0.000 0.571 1112 G C -0.348 174.465 174.900 -0.145 0.000 1.370 1112 G CA -0.059 44.968 45.100 -0.121 0.000 0.856 1112 G HN 0.541 nan 8.290 nan 0.000 0.538 1113 M N -1.979 117.483 119.600 -0.230 0.000 2.534 1113 M HA 0.787 5.269 4.480 0.003 0.000 0.280 1113 M C -1.641 174.466 176.300 -0.322 0.000 1.217 1113 M CA -1.040 54.146 55.300 -0.189 0.000 0.893 1113 M CB 1.756 34.317 32.600 -0.066 0.000 1.730 1113 M HN 0.547 nan 8.290 nan 0.000 0.483 1114 F N 1.274 121.242 119.950 0.029 0.000 2.415 1114 F HA 0.428 4.960 4.527 0.009 0.000 0.348 1114 F C -0.118 175.707 175.800 0.041 0.000 1.119 1114 F CA -0.248 57.773 58.000 0.036 0.000 1.069 1114 F CB 0.998 40.009 39.000 0.018 0.000 1.124 1114 F HN 0.682 nan 8.300 nan 0.000 0.472 1115 H N 4.201 123.331 119.070 0.100 0.000 2.700 1115 H HA 0.266 4.822 4.556 0.001 0.000 0.269 1115 H C -0.322 174.991 175.328 -0.025 0.000 1.222 1115 H CA -0.828 55.179 56.048 -0.069 0.000 1.254 1115 H CB -0.577 29.179 29.762 -0.010 0.000 1.413 1115 H HN 0.516 nan 8.280 nan 0.000 0.507 1116 H N 3.401 122.439 119.070 -0.053 0.000 2.677 1116 H HA -0.166 4.388 4.556 -0.003 0.000 0.321 1116 H C 1.437 176.730 175.328 -0.058 0.000 1.171 1116 H CA 1.116 57.091 56.048 -0.121 0.000 1.139 1116 H CB -1.627 27.967 29.762 -0.280 0.000 1.515 1116 H HN 1.073 nan 8.280 nan 0.000 0.423 1117 G N -1.166 107.687 108.800 0.087 0.000 2.166 1117 G HA2 -0.294 3.667 3.960 0.003 0.000 0.260 1117 G HA3 -0.294 3.667 3.960 0.003 0.000 0.260 1117 G C 0.271 175.287 174.900 0.193 0.000 0.986 1117 G CA 0.351 45.469 45.100 0.029 0.000 0.683 1117 G HN 0.561 nan 8.290 nan 0.000 0.527 1118 V N 1.861 121.933 119.914 0.263 0.000 2.357 1118 V HA 0.481 4.603 4.120 0.003 0.000 0.284 1118 V C -1.972 174.293 176.094 0.286 0.000 1.018 1118 V CA -1.765 60.678 62.300 0.238 0.000 0.841 1118 V CB 2.001 33.886 31.823 0.105 0.000 0.991 1118 V HN 0.103 nan 8.190 nan 0.000 0.437 1119 P HA 0.303 nan 4.420 nan 0.000 0.282 1119 P C -0.742 176.544 177.300 -0.022 0.000 1.262 1119 P CA -0.249 62.810 63.100 -0.068 0.000 0.773 1119 P CB 0.492 32.141 31.700 -0.084 0.000 0.879 1120 I N 5.597 126.128 120.570 -0.066 0.000 2.315 1120 I HA 0.275 4.447 4.170 0.003 0.000 0.291 1120 I C -2.012 174.084 176.117 -0.036 0.000 1.006 1120 I CA -3.142 58.145 61.300 -0.020 0.000 1.265 1120 I CB 0.389 38.384 38.000 -0.009 0.000 1.387 1120 I HN 0.131 nan 8.210 nan 0.000 0.475 1121 P HA 0.079 nan 4.420 nan 0.000 0.266 1121 P C -0.338 177.061 177.300 0.166 0.000 1.195 1121 P CA -0.129 63.008 63.100 0.061 0.000 0.768 1121 P CB 0.576 32.299 31.700 0.039 0.000 0.838 1122 V N 6.132 126.116 119.914 0.116 0.000 2.461 1122 V HA 0.219 4.340 4.120 0.003 0.000 0.275 1122 V C -1.911 174.179 176.094 -0.007 0.000 1.047 1122 V CA -1.652 60.675 62.300 0.047 0.000 0.955 1122 V CB 0.717 32.529 31.823 -0.018 0.000 0.988 1122 V HN 0.564 nan 8.190 nan 0.000 0.471 1123 P HA 0.208 nan 4.420 nan 0.000 0.268 1123 P C -2.609 174.413 177.300 -0.463 0.000 1.204 1123 P CA -1.081 61.532 63.100 -0.812 0.000 0.768 1123 P CB -0.198 31.020 31.700 -0.803 0.000 0.842 1124 P HA 0.076 nan 4.420 nan 0.000 0.269 1124 P C 1.083 178.258 177.300 -0.208 0.000 1.209 1124 P CA 0.046 62.995 63.100 -0.252 0.000 0.776 1124 P CB 0.406 31.976 31.700 -0.217 0.000 0.876 1125 L N 1.591 122.742 121.223 -0.120 0.000 2.081 1125 L HA -0.229 4.113 4.340 0.003 0.000 0.212 1125 L C 2.226 179.049 176.870 -0.078 0.000 1.080 1125 L CA 1.746 56.534 54.840 -0.087 0.000 0.754 1125 L CB -0.523 41.500 42.059 -0.059 0.000 0.893 1125 L HN 0.547 nan 8.230 nan 0.000 0.433 1126 E N -0.196 119.959 120.200 -0.076 0.000 2.204 1126 E HA -0.156 4.196 4.350 0.003 0.000 0.194 1126 E C 2.102 178.680 176.600 -0.037 0.000 0.989 1126 E CA 0.834 57.203 56.400 -0.050 0.000 0.824 1126 E CB 0.257 29.936 29.700 -0.035 0.000 0.756 1126 E HN 0.302 nan 8.360 nan 0.000 0.477 1127 V N 1.130 120.991 119.914 -0.088 0.000 2.407 1127 V HA -0.202 3.920 4.120 0.003 0.000 0.245 1127 V C 2.363 178.573 176.094 0.194 0.000 1.041 1127 V CA 1.091 63.379 62.300 -0.021 0.000 1.040 1127 V CB -0.343 31.247 31.823 -0.389 0.000 0.671 1127 V HN 0.338 nan 8.190 nan 0.000 0.455 1128 L N 0.232 121.504 121.223 0.081 0.000 2.017 1128 L HA -0.230 4.112 4.340 0.003 0.000 0.208 1128 L C 2.613 179.456 176.870 -0.045 0.000 1.073 1128 L CA 2.132 57.063 54.840 0.152 0.000 0.745 1128 L CB -0.781 41.300 42.059 0.037 0.000 0.894 1128 L HN 0.347 nan 8.230 nan 0.000 0.432 1129 K N 0.786 121.151 120.400 -0.059 0.000 2.074 1129 K HA -0.233 4.088 4.320 0.003 0.000 0.209 1129 K C 2.201 178.714 176.600 -0.145 0.000 1.048 1129 K CA 1.469 57.697 56.287 -0.098 0.000 0.926 1129 K CB -0.135 32.326 32.500 -0.065 0.000 0.713 1129 K HN 0.275 nan 8.250 nan 0.000 0.444 1130 L N 0.461 121.625 121.223 -0.098 0.000 2.083 1130 L HA -0.104 4.238 4.340 0.003 0.000 0.209 1130 L C 2.328 178.959 176.870 -0.399 0.000 1.083 1130 L CA 1.759 56.527 54.840 -0.119 0.000 0.752 1130 L CB -0.792 41.294 42.059 0.045 0.000 0.899 1130 L HN 0.486 nan 8.230 nan 0.000 0.433 1131 G N -0.797 107.533 108.800 -0.783 0.000 2.418 1131 G HA2 -0.307 3.655 3.960 0.003 0.000 0.217 1131 G HA3 -0.307 3.655 3.960 0.003 0.000 0.217 1131 G C 1.383 175.657 174.900 -1.044 0.000 1.158 1131 G CA 0.683 44.587 45.100 -1.994 0.000 0.771 1131 G HN 0.454 nan 8.290 nan 0.000 0.545 1132 E N 0.421 120.239 120.200 -0.637 0.000 2.021 1132 E HA -0.269 4.083 4.350 0.003 0.000 0.200 1132 E C 2.499 178.922 176.600 -0.294 0.000 1.015 1132 E CA 1.677 57.853 56.400 -0.374 0.000 0.824 1132 E CB -0.332 29.225 29.700 -0.238 0.000 0.762 1132 E HN 0.575 nan 8.360 nan 0.000 0.454 1133 Q N -0.386 119.267 119.800 -0.245 0.000 2.082 1133 Q HA -0.235 4.106 4.340 0.003 0.000 0.211 1133 Q C 2.351 178.247 176.000 -0.172 0.000 1.002 1133 Q CA 2.344 58.044 55.803 -0.171 0.000 0.868 1133 Q CB -0.239 28.422 28.738 -0.129 0.000 0.931 1133 Q HN 0.433 nan 8.270 nan 0.000 0.414 1134 M N -0.528 118.932 119.600 -0.234 0.000 2.254 1134 M HA -0.103 4.379 4.480 0.003 0.000 0.265 1134 M C 2.093 178.294 176.300 -0.165 0.000 1.066 1134 M CA 1.149 56.344 55.300 -0.175 0.000 1.123 1134 M CB 0.055 32.548 32.600 -0.178 0.000 1.388 1134 M HN 0.156 nan 8.290 nan 0.000 0.425 1135 T N -0.379 114.028 114.554 -0.246 0.000 2.770 1135 T HA -0.173 4.179 4.350 0.003 0.000 0.263 1135 T C 1.723 176.352 174.700 -0.119 0.000 1.039 1135 T CA 1.157 63.144 62.100 -0.188 0.000 1.142 1135 T CB -0.173 68.542 68.868 -0.256 0.000 0.868 1135 T HN 0.429 nan 8.240 nan 0.000 0.435 1136 Q N 0.624 120.348 119.800 -0.127 0.000 2.124 1136 Q HA -0.163 4.178 4.340 0.003 0.000 0.202 1136 Q C 2.243 178.206 176.000 -0.062 0.000 0.977 1136 Q CA 1.577 57.329 55.803 -0.086 0.000 0.850 1136 Q CB -0.004 28.681 28.738 -0.089 0.000 0.901 1136 Q HN 0.639 nan 8.270 nan 0.000 0.429 1137 E N -0.773 119.388 120.200 -0.066 0.000 2.072 1137 E HA -0.135 4.217 4.350 0.003 0.000 0.190 1137 E C 1.588 178.172 176.600 -0.027 0.000 0.982 1137 E CA 1.023 57.398 56.400 -0.043 0.000 0.803 1137 E CB -0.107 29.567 29.700 -0.043 0.000 0.755 1137 E HN 0.413 nan 8.360 nan 0.000 0.453 1138 A N 0.393 123.197 122.820 -0.027 0.000 2.123 1138 A HA 0.095 4.417 4.320 0.003 0.000 0.214 1138 A C 0.963 178.546 177.584 -0.001 0.000 1.152 1138 A CA 0.575 52.609 52.037 -0.005 0.000 0.728 1138 A CB -0.178 18.827 19.000 0.007 0.000 0.814 1138 A HN 0.300 nan 8.150 nan 0.000 0.464 1139 R N -0.141 120.351 120.500 -0.014 0.000 3.405 1139 R HA -0.198 4.144 4.340 0.003 0.000 0.258 1139 R C -0.565 175.744 176.300 0.015 0.000 1.030 1139 R CA 1.282 57.379 56.100 -0.005 0.000 0.691 1139 R CB -1.721 28.577 30.300 -0.003 0.000 1.093 1139 R HN 0.918 nan 8.270 nan 0.000 0.448 1140 E N -1.759 118.454 120.200 0.022 0.000 2.369 1140 E HA 0.292 4.643 4.350 0.003 0.000 0.270 1140 E C -0.933 175.705 176.600 0.062 0.000 0.909 1140 E CA -1.251 55.183 56.400 0.057 0.000 0.775 1140 E CB 1.011 30.756 29.700 0.075 0.000 1.270 1140 E HN 0.259 nan 8.360 nan 0.000 0.445 1141 H N 1.574 120.637 119.070 -0.012 0.000 2.899 1141 H HA 0.258 4.815 4.556 0.002 0.000 0.303 1141 H C -0.890 174.414 175.328 -0.039 0.000 1.042 1141 H CA 0.087 56.098 56.048 -0.063 0.000 1.479 1141 H CB 0.337 30.038 29.762 -0.101 0.000 1.493 1141 H HN 0.335 nan 8.280 nan 0.000 0.534 1142 L N 5.928 126.922 121.223 -0.382 0.000 2.325 1142 L HA 0.314 4.656 4.340 0.003 0.000 0.278 1142 L C -0.632 176.082 176.870 -0.259 0.000 1.023 1142 L CA -1.027 53.747 54.840 -0.111 0.000 0.811 1142 L CB 1.122 43.265 42.059 0.140 0.000 1.249 1142 L HN 0.635 nan 8.230 nan 0.000 0.431 1143 Y N 1.963 122.289 120.300 0.043 0.000 2.334 1143 Y HA 0.383 4.934 4.550 0.002 0.000 0.328 1143 Y C 0.015 175.872 175.900 -0.070 0.000 1.130 1143 Y CA -0.597 57.510 58.100 0.012 0.000 1.163 1143 Y CB 1.613 40.081 38.460 0.014 0.000 1.207 1143 Y HN 0.334 nan 8.280 nan 0.000 0.471 1144 L N 5.340 126.458 121.223 -0.176 0.000 2.265 1144 L HA 0.643 4.984 4.340 0.003 0.000 0.288 1144 L C -0.620 176.062 176.870 -0.312 0.000 1.058 1144 L CA -0.597 53.853 54.840 -0.650 0.000 0.809 1144 L CB 0.486 41.849 42.059 -1.161 0.000 1.179 1144 L HN 0.456 nan 8.230 nan 0.000 0.429 1145 V N 3.682 123.392 119.914 -0.341 0.000 2.864 1145 V HA 0.718 4.839 4.120 0.003 0.000 0.314 1145 V C -1.224 174.539 176.094 -0.550 0.000 1.073 1145 V CA -0.932 61.123 62.300 -0.408 0.000 0.956 1145 V CB 1.878 33.405 31.823 -0.494 0.000 1.023 1145 V HN 0.787 nan 8.190 nan 0.000 0.435 1146 L N 3.794 124.594 121.223 -0.705 0.000 2.372 1146 L HA 0.712 5.054 4.340 0.003 0.000 0.274 1146 L C -0.879 175.493 176.870 -0.829 0.000 0.988 1146 L CA -0.251 54.032 54.840 -0.927 0.000 0.833 1146 L CB 1.159 42.539 42.059 -1.131 0.000 1.236 1146 L HN 0.677 nan 8.230 nan 0.000 0.410 1147 F N 4.182 123.827 119.950 -0.508 0.000 2.459 1147 F HA 0.217 4.746 4.527 0.004 0.000 0.346 1147 F C 0.637 176.209 175.800 -0.379 0.000 1.128 1147 F CA 0.420 58.238 58.000 -0.304 0.000 1.268 1147 F CB 0.426 39.285 39.000 -0.235 0.000 1.161 1147 F HN 0.385 nan 8.300 nan 0.000 0.583 1148 F N 1.264 121.323 119.950 0.182 0.000 2.811 1148 F HA 0.075 4.603 4.527 0.001 0.000 0.292 1148 F C 0.683 176.596 175.800 0.188 0.000 1.240 1148 F CA -0.686 57.355 58.000 0.070 0.000 1.422 1148 F CB -1.189 37.788 39.000 -0.040 0.000 1.045 1148 F HN 0.315 nan 8.300 nan 0.000 0.512 1149 D N -1.975 118.599 120.400 0.289 0.000 2.423 1149 D HA 0.035 4.677 4.640 0.003 0.000 0.255 1149 D C 1.020 177.365 176.300 0.074 0.000 1.174 1149 D CA -0.439 53.676 54.000 0.191 0.000 1.008 1149 D CB 0.470 41.192 40.800 -0.131 0.000 1.101 1149 D HN -0.127 nan 8.370 nan 0.000 0.516 1150 N N 0.227 118.958 118.700 0.051 0.000 2.060 1150 N HA -0.185 4.556 4.740 0.003 0.000 0.195 1150 N C 1.141 176.647 175.510 -0.008 0.000 1.028 1150 N CA 1.367 54.433 53.050 0.028 0.000 0.861 1150 N CB -0.225 38.275 38.487 0.021 0.000 1.029 1150 N HN 0.507 nan 8.380 nan 0.000 0.428 1151 K N 0.396 120.774 120.400 -0.037 0.000 2.444 1151 K HA 0.169 4.491 4.320 0.003 0.000 0.193 1151 K C -0.380 176.169 176.600 -0.086 0.000 1.024 1151 K CA -0.226 56.033 56.287 -0.047 0.000 1.077 1151 K CB 0.447 32.921 32.500 -0.043 0.000 0.833 1151 K HN -0.053 nan 8.250 nan 0.000 0.517 1152 R N 1.415 121.840 120.500 -0.125 0.000 2.974 1152 R HA -0.118 4.224 4.340 0.003 0.000 0.258 1152 R C -0.298 175.801 176.300 -0.335 0.000 0.892 1152 R CA 1.072 57.019 56.100 -0.254 0.000 0.664 1152 R CB -3.033 27.101 30.300 -0.278 0.000 1.478 1152 R HN 0.505 nan 8.270 nan 0.000 0.498 1153 T N -2.575 111.845 114.554 -0.224 0.000 2.927 1153 T HA 0.687 5.039 4.350 0.003 0.000 0.281 1153 T C 0.211 174.813 174.700 -0.163 0.000 0.998 1153 T CA -0.739 61.284 62.100 -0.128 0.000 1.019 1153 T CB 1.633 70.498 68.868 -0.004 0.000 1.061 1153 T HN 0.369 nan 8.240 nan 0.000 0.518 1154 W N 0.357 121.657 121.300 -0.000 0.000 2.627 1154 W HA 0.689 5.349 4.660 0.000 0.000 0.339 1154 W C 0.200 176.678 176.519 -0.068 0.000 1.058 1154 W CA -0.608 56.659 57.345 -0.131 0.000 1.223 1154 W CB 1.726 31.089 29.460 -0.161 0.000 1.389 1154 W HN 0.535 nan 8.180 nan 0.000 0.541 1155 Q N 0.722 120.545 119.800 0.038 0.000 2.511 1155 Q HA 0.352 4.693 4.340 0.003 0.000 0.289 1155 Q C -1.862 174.068 176.000 -0.116 0.000 1.021 1155 Q CA -1.045 54.803 55.803 0.076 0.000 0.785 1155 Q CB 2.350 31.218 28.738 0.216 0.000 1.472 1155 Q HN 0.618 nan 8.270 nan 0.000 0.411 1156 W N 1.787 123.136 121.300 0.083 0.000 2.587 1156 W HA 0.741 5.403 4.660 0.003 0.000 0.324 1156 W C -0.580 175.981 176.519 0.071 0.000 1.040 1156 W CA -0.254 57.121 57.345 0.049 0.000 1.222 1156 W CB 1.130 30.595 29.460 0.009 0.000 1.381 1156 W HN 0.277 nan 8.180 nan 0.000 0.483 1157 L N 5.242 126.642 121.223 0.296 0.000 2.472 1157 L HA 0.515 4.857 4.340 0.003 0.000 0.260 1157 L C -2.275 174.774 176.870 0.299 0.000 0.963 1157 L CA -2.280 52.707 54.840 0.246 0.000 0.829 1157 L CB 2.909 45.079 42.059 0.186 0.000 1.348 1157 L HN 0.073 nan 8.230 nan 0.000 0.408 1158 P HA 0.162 nan 4.420 nan 0.000 0.276 1158 P C 0.004 177.484 177.300 0.301 0.000 1.244 1158 P CA -0.583 62.690 63.100 0.288 0.000 0.801 1158 P CB 1.171 32.986 31.700 0.190 0.000 1.006 1159 R N 1.557 122.279 120.500 0.371 0.000 2.139 1159 R HA -0.147 4.195 4.340 0.003 0.000 0.243 1159 R C 1.798 178.168 176.300 0.116 0.000 1.145 1159 R CA 2.713 58.947 56.100 0.225 0.000 0.976 1159 R CB -1.793 28.670 30.300 0.272 0.000 0.866 1159 R HN 0.617 nan 8.270 nan 0.000 0.449 1160 T N -2.290 112.342 114.554 0.131 0.000 3.113 1160 T HA 0.046 4.397 4.350 0.003 0.000 0.263 1160 T C 1.052 175.808 174.700 0.094 0.000 1.143 1160 T CA 0.596 62.754 62.100 0.097 0.000 1.090 1160 T CB -0.014 68.909 68.868 0.091 0.000 0.922 1160 T HN 0.044 nan 8.240 nan 0.000 0.521 1161 K N 0.611 121.077 120.400 0.110 0.000 2.373 1161 K HA 0.427 4.749 4.320 0.003 0.000 0.202 1161 K C 0.073 176.745 176.600 0.120 0.000 1.025 1161 K CA -0.047 56.313 56.287 0.122 0.000 1.115 1161 K CB 0.562 33.150 32.500 0.147 0.000 0.858 1161 K HN 0.443 nan 8.250 nan 0.000 0.525 1162 L N 0.683 121.952 121.223 0.075 0.000 2.334 1162 L HA 0.531 4.873 4.340 0.003 0.000 0.276 1162 L C -0.530 176.382 176.870 0.069 0.000 1.014 1162 L CA -1.171 53.699 54.840 0.050 0.000 0.815 1162 L CB 2.283 44.292 42.059 -0.083 0.000 1.268 1162 L HN -0.323 nan 8.230 nan 0.000 0.428 1163 V N 3.872 123.869 119.914 0.139 0.000 2.686 1163 V HA 0.540 4.662 4.120 0.003 0.000 0.306 1163 V C -2.448 173.764 176.094 0.197 0.000 1.065 1163 V CA -2.144 60.249 62.300 0.154 0.000 0.894 1163 V CB 2.730 34.652 31.823 0.164 0.000 1.004 1163 V HN 0.496 nan 8.190 nan 0.000 0.424 1164 P HA 0.095 nan 4.420 nan 0.000 0.263 1164 P C -0.861 176.557 177.300 0.197 0.000 1.175 1164 P CA 0.469 63.633 63.100 0.105 0.000 0.761 1164 P CB 0.292 32.036 31.700 0.073 0.000 0.794 1165 L N 2.664 123.931 121.223 0.072 0.000 2.317 1165 L HA 0.622 4.964 4.340 0.003 0.000 0.281 1165 L C 0.999 177.893 176.870 0.039 0.000 1.024 1165 L CA 0.163 55.014 54.840 0.018 0.000 0.810 1165 L CB 0.831 42.635 42.059 -0.424 0.000 1.240 1165 L HN 0.686 nan 8.230 nan 0.000 0.427 1166 G N 3.112 112.010 108.800 0.163 0.000 2.136 1166 G HA2 -0.218 3.743 3.960 0.003 0.000 0.242 1166 G HA3 -0.218 3.743 3.960 0.003 0.000 0.242 1166 G C 0.245 175.196 174.900 0.085 0.000 0.989 1166 G CA 0.289 45.447 45.100 0.096 0.000 0.682 1166 G HN 0.552 nan 8.290 nan 0.000 0.522 1167 V N -0.636 119.344 119.914 0.111 0.000 3.212 1167 V HA 0.281 4.402 4.120 0.003 0.000 0.244 1167 V C 0.988 177.131 176.094 0.081 0.000 1.151 1167 V CA 1.535 63.883 62.300 0.080 0.000 1.119 1167 V CB 0.640 32.508 31.823 0.076 0.000 0.838 1167 V HN 0.550 nan 8.190 nan 0.000 0.470 1168 N N -0.112 118.651 118.700 0.105 0.000 2.577 1168 N HA 0.204 4.946 4.740 0.003 0.000 0.275 1168 N C 0.640 176.204 175.510 0.092 0.000 1.091 1168 N CA -0.198 52.900 53.050 0.079 0.000 0.843 1168 N CB 1.414 39.940 38.487 0.064 0.000 1.295 1168 N HN 0.114 nan 8.380 nan 0.000 0.530 1169 Q N 1.113 120.959 119.800 0.078 0.000 2.135 1169 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 1169 Q C 0.557 176.575 176.000 0.030 0.000 0.981 1169 Q CA 1.405 57.255 55.803 0.078 0.000 0.856 1169 Q CB 0.168 28.945 28.738 0.065 0.000 0.902 1169 Q HN 0.680 nan 8.270 nan 0.000 0.425 1170 D N 0.571 120.977 120.400 0.010 0.000 2.144 1170 D HA -0.121 4.520 4.640 0.003 0.000 0.200 1170 D C 1.923 178.190 176.300 -0.055 0.000 0.978 1170 D CA 0.673 54.659 54.000 -0.023 0.000 0.833 1170 D CB 0.038 40.828 40.800 -0.018 0.000 0.961 1170 D HN 0.197 nan 8.370 nan 0.000 0.470 1171 L N 1.087 122.289 121.223 -0.035 0.000 2.027 1171 L HA -0.171 4.170 4.340 0.003 0.000 0.206 1171 L C 1.683 178.459 176.870 -0.157 0.000 1.074 1171 L CA 1.568 56.360 54.840 -0.080 0.000 0.745 1171 L CB -0.084 41.962 42.059 -0.022 0.000 0.898 1171 L HN -0.198 nan 8.230 nan 0.000 0.433 1172 D N 0.230 120.622 120.400 -0.014 0.000 2.104 1172 D HA -0.212 4.430 4.640 0.003 0.000 0.194 1172 D C 2.171 178.319 176.300 -0.253 0.000 0.994 1172 D CA 1.481 55.499 54.000 0.029 0.000 0.830 1172 D CB -0.084 40.853 40.800 0.229 0.000 0.959 1172 D HN 0.391 nan 8.370 nan 0.000 0.452 1173 K N 0.515 120.799 120.400 -0.194 0.000 2.057 1173 K HA -0.159 4.163 4.320 0.003 0.000 0.207 1173 K C 2.090 178.557 176.600 -0.222 0.000 1.049 1173 K CA 0.984 57.150 56.287 -0.201 0.000 0.931 1173 K CB -0.069 32.361 32.500 -0.117 0.000 0.714 1173 K HN 0.220 nan 8.250 nan 0.000 0.440 1174 E N 1.330 121.397 120.200 -0.221 0.000 2.058 1174 E HA -0.231 4.121 4.350 0.003 0.000 0.194 1174 E C 1.743 178.141 176.600 -0.337 0.000 0.997 1174 E CA 1.291 57.554 56.400 -0.229 0.000 0.801 1174 E CB 0.214 29.796 29.700 -0.196 0.000 0.746 1174 E HN 0.046 nan 8.360 nan 0.000 0.450 1175 K N 0.089 120.150 120.400 -0.566 0.000 2.097 1175 K HA -0.118 4.203 4.320 0.003 0.000 0.206 1175 K C 2.115 178.324 176.600 -0.651 0.000 1.049 1175 K CA 1.254 57.017 56.287 -0.873 0.000 0.933 1175 K CB -0.279 30.997 32.500 -2.040 0.000 0.717 1175 K HN 0.355 nan 8.250 nan 0.000 0.442 1176 M N 0.336 119.638 119.600 -0.496 0.000 2.460 1176 M HA -0.075 4.407 4.480 0.003 0.000 0.263 1176 M C 1.506 177.716 176.300 -0.150 0.000 1.071 1176 M CA 0.967 56.126 55.300 -0.236 0.000 1.096 1176 M CB 0.037 32.509 32.600 -0.212 0.000 1.408 1176 M HN 0.005 nan 8.290 nan 0.000 0.463 1177 L N -1.029 120.094 121.223 -0.167 0.000 2.607 1177 L HA 0.016 4.358 4.340 0.003 0.000 0.228 1177 L C 2.012 178.833 176.870 -0.082 0.000 1.123 1177 L CA 0.021 54.799 54.840 -0.102 0.000 0.890 1177 L CB -0.274 41.727 42.059 -0.097 0.000 1.103 1177 L HN 0.295 nan 8.230 nan 0.000 0.468 1178 E N 1.127 121.267 120.200 -0.100 0.000 2.047 1178 E HA -0.085 4.267 4.350 0.003 0.000 0.191 1178 E C 1.246 177.838 176.600 -0.014 0.000 0.987 1178 E CA 0.545 56.906 56.400 -0.066 0.000 0.799 1178 E CB 0.009 29.659 29.700 -0.083 0.000 0.752 1178 E HN 0.387 nan 8.360 nan 0.000 0.449 1179 G N 0.674 109.481 108.800 0.012 0.000 2.287 1179 G HA2 -0.150 3.811 3.960 0.003 0.000 0.235 1179 G HA3 -0.150 3.811 3.960 0.003 0.000 0.235 1179 G C 0.547 175.460 174.900 0.021 0.000 1.258 1179 G CA 0.309 45.432 45.100 0.040 0.000 0.884 1179 G HN 0.389 nan 8.290 nan 0.000 0.518 1180 R N 1.292 121.807 120.500 0.024 0.000 2.119 1180 R HA 0.099 4.441 4.340 0.003 0.000 0.222 1180 R C 0.655 176.963 176.300 0.014 0.000 1.088 1180 R CA 0.761 56.869 56.100 0.013 0.000 0.984 1180 R CB 0.015 30.321 30.300 0.010 0.000 0.884 1180 R HN 0.396 nan 8.270 nan 0.000 0.447 1181 K N 0.575 120.989 120.400 0.023 0.000 2.203 1181 K HA 0.189 4.511 4.320 0.003 0.000 0.251 1181 K C 0.326 176.942 176.600 0.027 0.000 0.944 1181 K CA -0.203 56.097 56.287 0.023 0.000 0.829 1181 K CB 1.947 34.462 32.500 0.024 0.000 1.125 1181 K HN -0.049 nan 8.250 nan 0.000 0.430 1182 S N 2.322 118.035 115.700 0.022 0.000 2.368 1182 S HA -0.235 4.237 4.470 0.003 0.000 0.226 1182 S C 1.521 176.142 174.600 0.034 0.000 1.044 1182 S CA 2.417 60.632 58.200 0.024 0.000 1.062 1182 S CB -0.364 62.847 63.200 0.020 0.000 0.931 1182 S HN 0.793 nan 8.310 nan 0.000 0.440 1183 N N 1.815 120.537 118.700 0.037 0.000 2.166 1183 N HA -0.114 4.628 4.740 0.003 0.000 0.186 1183 N C 1.968 177.515 175.510 0.062 0.000 1.019 1183 N CA 1.714 54.791 53.050 0.045 0.000 0.856 1183 N CB -0.824 37.687 38.487 0.041 0.000 0.993 1183 N HN 0.555 nan 8.380 nan 0.000 0.426 1184 I N 0.750 121.360 120.570 0.066 0.000 2.315 1184 I HA -0.128 4.044 4.170 0.003 0.000 0.248 1184 I C 2.661 178.836 176.117 0.096 0.000 1.117 1184 I CA 0.832 62.188 61.300 0.094 0.000 1.404 1184 I CB -0.215 37.843 38.000 0.095 0.000 1.071 1184 I HN 0.057 nan 8.210 nan 0.000 0.419 1185 R N 0.809 121.348 120.500 0.065 0.000 2.092 1185 R HA -0.143 4.198 4.340 0.003 0.000 0.231 1185 R C 2.338 178.667 176.300 0.049 0.000 1.119 1185 R CA 1.021 57.150 56.100 0.047 0.000 0.970 1185 R CB -0.217 30.097 30.300 0.024 0.000 0.864 1185 R HN 0.298 nan 8.270 nan 0.000 0.440 1186 K N 0.363 120.795 120.400 0.055 0.000 2.057 1186 K HA -0.128 4.194 4.320 0.003 0.000 0.207 1186 K C 2.222 178.865 176.600 0.072 0.000 1.049 1186 K CA 1.589 57.912 56.287 0.060 0.000 0.931 1186 K CB -0.112 32.422 32.500 0.055 0.000 0.714 1186 K HN 0.004 nan 8.250 nan 0.000 0.440 1187 S N 0.044 115.798 115.700 0.090 0.000 2.382 1187 S HA -0.101 4.370 4.470 0.003 0.000 0.228 1187 S C 1.908 176.553 174.600 0.075 0.000 1.027 1187 S CA 1.257 59.530 58.200 0.123 0.000 0.991 1187 S CB -0.150 63.156 63.200 0.176 0.000 0.823 1187 S HN 0.192 nan 8.310 nan 0.000 0.469 1188 V N 1.570 121.504 119.914 0.033 0.000 2.358 1188 V HA -0.162 3.960 4.120 0.003 0.000 0.246 1188 V C 2.650 178.687 176.094 -0.094 0.000 1.047 1188 V CA 2.076 64.292 62.300 -0.140 0.000 1.035 1188 V CB -0.733 31.092 31.823 0.004 0.000 0.658 1188 V HN 0.566 nan 8.190 nan 0.000 0.452 1189 Q N -0.694 119.104 119.800 -0.002 0.000 2.119 1189 Q HA -0.142 4.200 4.340 0.003 0.000 0.201 1189 Q C 2.246 178.292 176.000 0.075 0.000 0.972 1189 Q CA 1.649 57.463 55.803 0.019 0.000 0.847 1189 Q CB -0.182 28.600 28.738 0.074 0.000 0.903 1189 Q HN 0.575 nan 8.270 nan 0.000 0.433 1190 I N 0.503 121.126 120.570 0.088 0.000 2.226 1190 I HA -0.271 3.901 4.170 0.003 0.000 0.245 1190 I C 2.353 178.496 176.117 0.044 0.000 1.100 1190 I CA 0.950 62.319 61.300 0.115 0.000 1.374 1190 I CB -0.308 37.750 38.000 0.097 0.000 1.057 1190 I HN 0.164 nan 8.210 nan 0.000 0.413 1191 A N -0.125 122.670 122.820 -0.041 0.000 1.972 1191 A HA -0.276 4.046 4.320 0.003 0.000 0.219 1191 A C 2.250 179.694 177.584 -0.233 0.000 1.169 1191 A CA 1.430 53.409 52.037 -0.096 0.000 0.635 1191 A CB -0.906 17.898 19.000 -0.326 0.000 0.810 1191 A HN 0.540 nan 8.150 nan 0.000 0.446 1192 Y N 0.241 120.313 120.300 -0.380 0.000 2.163 1192 Y HA -0.241 4.312 4.550 0.004 0.000 0.288 1192 Y C 2.323 177.952 175.900 -0.452 0.000 1.136 1192 Y CA 2.314 60.117 58.100 -0.495 0.000 1.147 1192 Y CB -0.609 37.584 38.460 -0.445 0.000 0.987 1192 Y HN 0.543 nan 8.280 nan 0.000 0.509 1193 H N -0.686 118.302 119.070 -0.137 0.000 2.421 1193 H HA -0.058 4.499 4.556 0.002 0.000 0.298 1193 H C 2.266 177.424 175.328 -0.283 0.000 1.087 1193 H CA 1.498 57.418 56.048 -0.212 0.000 1.330 1193 H CB -0.039 29.697 29.762 -0.044 0.000 1.388 1193 H HN 0.244 nan 8.280 nan 0.000 0.526 1194 R N 0.417 120.820 120.500 -0.162 0.000 2.091 1194 R HA -0.110 4.231 4.340 0.003 0.000 0.238 1194 R C 2.577 178.505 176.300 -0.620 0.000 1.136 1194 R CA 1.020 56.983 56.100 -0.229 0.000 0.959 1194 R CB -0.245 30.017 30.300 -0.063 0.000 0.856 1194 R HN 0.303 nan 8.270 nan 0.000 0.437 1195 A N 1.160 123.310 122.820 -1.118 0.000 1.902 1195 A HA -0.110 4.211 4.320 0.003 0.000 0.217 1195 A C 2.125 179.285 177.584 -0.707 0.000 1.181 1195 A CA 1.144 52.274 52.037 -1.512 0.000 0.623 1195 A CB -0.447 17.773 19.000 -1.299 0.000 0.818 1195 A HN 0.179 nan 8.150 nan 0.000 0.443 1196 L N -1.071 119.796 121.223 -0.593 0.000 2.240 1196 L HA -0.163 4.179 4.340 0.003 0.000 0.211 1196 L C 2.691 179.435 176.870 -0.210 0.000 1.106 1196 L CA 1.019 55.631 54.840 -0.379 0.000 0.793 1196 L CB -0.616 41.206 42.059 -0.395 0.000 0.927 1196 L HN 0.520 nan 8.230 nan 0.000 0.446 1197 Q N -0.788 118.903 119.800 -0.182 0.000 2.119 1197 Q HA -0.243 4.099 4.340 0.003 0.000 0.201 1197 Q C 2.037 178.007 176.000 -0.050 0.000 0.972 1197 Q CA 1.540 57.288 55.803 -0.091 0.000 0.847 1197 Q CB -0.191 28.514 28.738 -0.055 0.000 0.903 1197 Q HN 0.522 nan 8.270 nan 0.000 0.433 1198 H N 0.713 119.699 119.070 -0.139 0.000 2.387 1198 H HA -0.068 4.490 4.556 0.004 0.000 0.299 1198 H C 2.131 177.443 175.328 -0.026 0.000 1.090 1198 H CA 1.690 57.724 56.048 -0.024 0.000 1.332 1198 H CB 0.198 30.007 29.762 0.078 0.000 1.386 1198 H HN 0.023 nan 8.280 nan 0.000 0.516 1199 R N 0.054 120.533 120.500 -0.035 0.000 2.062 1199 R HA -0.137 4.204 4.340 0.003 0.000 0.231 1199 R C 2.640 178.873 176.300 -0.113 0.000 1.136 1199 R CA 1.715 57.776 56.100 -0.065 0.000 0.948 1199 R CB -0.400 29.863 30.300 -0.061 0.000 0.845 1199 R HN 0.485 nan 8.270 nan 0.000 0.430 1200 S N 0.379 116.017 115.700 -0.102 0.000 2.399 1200 S HA -0.118 4.354 4.470 0.003 0.000 0.231 1200 S C 1.645 176.184 174.600 -0.103 0.000 1.022 1200 S CA 1.111 59.256 58.200 -0.092 0.000 0.983 1200 S CB -0.161 62.994 63.200 -0.075 0.000 0.803 1200 S HN 0.346 nan 8.310 nan 0.000 0.480 1201 K N 0.506 120.835 120.400 -0.119 0.000 2.442 1201 K HA 0.149 4.470 4.320 0.003 0.000 0.198 1201 K C 0.488 176.995 176.600 -0.154 0.000 1.042 1201 K CA 0.313 56.529 56.287 -0.119 0.000 0.958 1201 K CB -0.160 32.276 32.500 -0.107 0.000 0.766 1201 K HN 0.293 nan 8.250 nan 0.000 0.474 1202 V N 0.000 119.797 119.914 -0.195 0.000 2.409 1202 V HA 0.000 4.122 4.120 0.003 0.000 0.244 1202 V CA 0.000 62.180 62.300 -0.201 0.000 1.235 1202 V CB 0.000 31.699 31.823 -0.207 0.000 1.184 1202 V HN 0.000 nan 8.190 nan 0.000 0.556