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 2x4x_1_G DATA FIRST_RESID 1082 DATA SEQUENCE PLDALDLVWA KCRGYPSYPA LIIDPKMPRE GMFHHGVPIP VPPLEVLKLG DATA SEQUENCE EQMTQEAREH LYLVLFFDNK RTWQWLPRTK LVPLGVNQDL DKEKMLEGRK DATA SEQUENCE SNIRKSVQIA YHRALQHRSK VQ 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 1082 P HA 0.000 nan 4.420 nan 0.000 0.216 1082 P C 0.000 177.312 177.300 0.020 0.000 1.155 1082 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1082 P CB 0.000 31.734 31.700 0.057 0.000 0.726 1083 L N 1.290 122.521 121.223 0.014 0.000 2.325 1083 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 1083 L C -0.602 176.303 176.870 0.059 0.000 1.004 1083 L CA -0.661 54.138 54.840 -0.069 0.000 0.823 1083 L CB 1.535 43.363 42.059 -0.385 0.000 1.236 1083 L HN 0.314 nan 8.230 nan 0.000 0.415 1084 D N 2.041 122.468 120.400 0.044 0.000 2.229 1084 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 1084 D C 0.165 176.499 176.300 0.057 0.000 1.027 1084 D CA -0.295 53.750 54.000 0.076 0.000 0.923 1084 D CB 2.065 42.896 40.800 0.051 0.000 1.174 1084 D HN 0.545 nan 8.370 nan 0.000 0.443 1085 A N 1.376 124.237 122.820 0.068 0.000 2.565 1085 A HA 0.190 4.510 4.320 -0.000 0.000 0.237 1085 A C 1.172 178.732 177.584 -0.040 0.000 1.053 1085 A CA 0.275 52.325 52.037 0.021 0.000 0.755 1085 A CB -0.378 18.634 19.000 0.020 0.000 0.980 1085 A HN 0.787 nan 8.150 nan 0.000 0.506 1086 L N -0.466 120.715 121.223 -0.070 0.000 4.885 1086 L HA -0.178 4.161 4.340 -0.000 0.000 0.404 1086 L C -0.346 176.505 176.870 -0.032 0.000 0.970 1086 L CA 0.484 55.266 54.840 -0.098 0.000 1.426 1086 L CB -1.921 39.978 42.059 -0.266 0.000 1.934 1086 L HN 0.690 nan 8.230 nan 0.000 0.613 1087 D N 1.256 121.638 120.400 -0.029 0.000 2.382 1087 D HA 0.479 5.119 4.640 -0.000 0.000 0.245 1087 D C 0.360 176.638 176.300 -0.035 0.000 1.120 1087 D CA -0.044 53.947 54.000 -0.016 0.000 0.890 1087 D CB 0.940 41.721 40.800 -0.030 0.000 1.201 1087 D HN 0.102 nan 8.370 nan 0.000 0.433 1088 L N 2.004 123.215 121.223 -0.020 0.000 2.349 1088 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 1088 L C 0.234 177.055 176.870 -0.082 0.000 1.115 1088 L CA -0.503 54.307 54.840 -0.050 0.000 0.820 1088 L CB 0.716 42.730 42.059 -0.075 0.000 1.135 1088 L HN 0.163 nan 8.230 nan 0.000 0.445 1089 V N -0.893 118.954 119.914 -0.111 0.000 3.114 1089 V HA 0.512 4.631 4.120 -0.000 0.000 0.308 1089 V C -1.389 174.632 176.094 -0.123 0.000 1.168 1089 V CA -1.129 61.124 62.300 -0.078 0.000 1.015 1089 V CB 1.731 33.526 31.823 -0.047 0.000 1.050 1089 V HN 0.666 nan 8.190 nan 0.000 0.433 1090 W N 1.439 122.773 121.300 0.056 0.000 2.322 1090 W HA 0.763 5.423 4.660 -0.000 0.000 0.307 1090 W C 0.343 176.922 176.519 0.100 0.000 1.220 1090 W CA 0.128 57.528 57.345 0.091 0.000 1.210 1090 W CB 1.526 31.023 29.460 0.062 0.000 1.223 1090 W HN 0.966 nan 8.180 nan 0.000 0.511 1091 A N 3.867 126.926 122.820 0.398 0.000 2.318 1091 A HA 0.624 4.943 4.320 -0.000 0.000 0.317 1091 A C -1.055 176.778 177.584 0.416 0.000 1.159 1091 A CA -0.957 51.269 52.037 0.314 0.000 0.799 1091 A CB 1.097 20.191 19.000 0.156 0.000 1.194 1091 A HN 0.440 nan 8.150 nan 0.000 0.479 1092 K N 2.088 122.672 120.400 0.306 0.000 2.316 1092 K HA 0.542 4.862 4.320 -0.000 0.000 0.267 1092 K C -1.182 175.577 176.600 0.264 0.000 1.025 1092 K CA -0.094 56.358 56.287 0.275 0.000 0.896 1092 K CB 0.465 33.080 32.500 0.191 0.000 1.124 1092 K HN 0.635 nan 8.250 nan 0.000 0.451 1093 C N 3.778 123.258 119.300 0.300 0.000 2.366 1093 C HA 0.479 4.939 4.460 -0.000 0.000 0.345 1093 C C -0.037 175.084 174.990 0.219 0.000 1.209 1093 C CA -0.894 58.297 59.018 0.289 0.000 2.050 1093 C CB 0.732 28.690 27.740 0.363 0.000 2.359 1093 C HN 0.950 nan 8.230 nan 0.000 0.527 1094 R N 1.369 121.957 120.500 0.146 0.000 2.504 1094 R HA 0.314 4.654 4.340 -0.000 0.000 0.291 1094 R C 1.254 177.523 176.300 -0.051 0.000 0.974 1094 R CA 1.567 57.699 56.100 0.054 0.000 1.077 1094 R CB -0.303 30.020 30.300 0.038 0.000 0.926 1094 R HN 1.210 nan 8.270 nan 0.000 0.407 1095 G N 2.721 111.473 108.800 -0.080 0.000 2.267 1095 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 1095 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 1095 G C -0.551 174.194 174.900 -0.258 0.000 0.998 1095 G CA 0.459 45.433 45.100 -0.209 0.000 0.620 1095 G HN 0.614 nan 8.290 nan 0.000 0.529 1096 Y N 2.275 122.585 120.300 0.016 0.000 2.419 1096 Y HA 0.591 5.141 4.550 -0.001 0.000 0.328 1096 Y C -1.548 174.390 175.900 0.064 0.000 1.162 1096 Y CA -2.199 55.913 58.100 0.020 0.000 1.174 1096 Y CB 1.404 39.844 38.460 -0.032 0.000 1.228 1096 Y HN -0.005 nan 8.280 nan 0.000 0.473 1097 P HA 0.082 nan 4.420 nan 0.000 0.274 1097 P C -0.646 176.813 177.300 0.266 0.000 1.246 1097 P CA -0.383 62.833 63.100 0.193 0.000 0.795 1097 P CB 0.781 32.574 31.700 0.155 0.000 1.006 1098 S N 0.402 116.227 115.700 0.210 0.000 2.558 1098 S HA 0.013 4.483 4.470 -0.000 0.000 0.293 1098 S C -0.295 174.636 174.600 0.552 0.000 1.292 1098 S CA 0.626 59.027 58.200 0.335 0.000 1.063 1098 S CB -0.660 62.642 63.200 0.169 0.000 0.831 1098 S HN 0.414 nan 8.310 nan 0.000 0.499 1099 Y N 3.068 123.666 120.300 0.497 0.000 2.457 1099 Y HA 0.390 4.940 4.550 -0.001 0.000 0.343 1099 Y C -2.673 173.424 175.900 0.329 0.000 0.994 1099 Y CA -2.362 55.981 58.100 0.405 0.000 1.031 1099 Y CB 1.707 40.281 38.460 0.189 0.000 1.246 1099 Y HN 0.421 nan 8.280 nan 0.000 0.449 1100 P HA 0.325 nan 4.420 nan 0.000 0.265 1100 P C -1.254 176.234 177.300 0.314 0.000 1.193 1100 P CA 0.464 63.477 63.100 -0.145 0.000 0.765 1100 P CB 0.763 32.241 31.700 -0.369 0.000 0.823 1101 A N 2.897 125.800 122.820 0.138 0.000 2.581 1101 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 1101 A C -2.049 175.452 177.584 -0.137 0.000 1.119 1101 A CA -0.509 51.471 52.037 -0.096 0.000 0.670 1101 A CB 0.955 19.697 19.000 -0.430 0.000 1.280 1101 A HN 0.460 nan 8.150 nan 0.000 0.425 1102 L N 0.869 121.853 121.223 -0.398 0.000 2.362 1102 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 1102 L C -0.774 175.919 176.870 -0.296 0.000 0.998 1102 L CA -0.447 54.204 54.840 -0.315 0.000 0.820 1102 L CB 1.224 42.981 42.059 -0.503 0.000 1.270 1102 L HN 0.617 nan 8.230 nan 0.000 0.415 1103 I N 5.458 125.918 120.570 -0.183 0.000 2.588 1103 I HA 0.203 4.373 4.170 -0.000 0.000 0.283 1103 I C -0.255 175.799 176.117 -0.105 0.000 1.119 1103 I CA 0.016 61.240 61.300 -0.126 0.000 1.419 1103 I CB 0.581 38.551 38.000 -0.050 0.000 1.394 1103 I HN 0.380 nan 8.210 nan 0.000 0.562 1104 I N 4.754 125.276 120.570 -0.081 0.000 2.509 1104 I HA 0.182 4.351 4.170 -0.000 0.000 0.293 1104 I C -0.305 175.798 176.117 -0.023 0.000 1.020 1104 I CA -0.542 60.736 61.300 -0.037 0.000 1.088 1104 I CB 1.831 39.869 38.000 0.063 0.000 1.267 1104 I HN 0.484 nan 8.210 nan 0.000 0.430 1105 D N 8.298 128.697 120.400 -0.003 0.000 2.338 1105 D HA 0.194 4.834 4.640 -0.000 0.000 0.255 1105 D C -1.709 174.595 176.300 0.007 0.000 1.237 1105 D CA -1.801 52.209 54.000 0.018 0.000 0.883 1105 D CB 1.542 42.355 40.800 0.022 0.000 1.087 1105 D HN 0.167 nan 8.370 nan 0.000 0.485 1106 P HA -0.075 nan 4.420 nan 0.000 0.222 1106 P C 0.266 177.587 177.300 0.034 0.000 1.147 1106 P CA 1.022 64.151 63.100 0.049 0.000 0.790 1106 P CB 0.214 32.056 31.700 0.236 0.000 0.780 1107 K N -0.364 120.057 120.400 0.036 0.000 2.493 1107 K HA 0.203 4.523 4.320 -0.000 0.000 0.207 1107 K C 0.890 177.497 176.600 0.012 0.000 1.033 1107 K CA -0.267 56.034 56.287 0.022 0.000 1.161 1107 K CB -0.299 32.219 32.500 0.029 0.000 0.873 1107 K HN 0.306 nan 8.250 nan 0.000 0.491 1108 M N 0.257 119.860 119.600 0.005 0.000 2.240 1108 M HA 0.227 4.707 4.480 -0.000 0.000 0.317 1108 M C -2.330 173.968 176.300 -0.003 0.000 1.087 1108 M CA -1.457 53.845 55.300 0.002 0.000 1.176 1108 M CB -0.516 32.083 32.600 -0.003 0.000 1.439 1108 M HN -0.279 nan 8.290 nan 0.000 0.452 1109 P HA 0.047 nan 4.420 nan 0.000 0.262 1109 P C -0.039 177.255 177.300 -0.009 0.000 1.182 1109 P CA -0.079 63.021 63.100 0.001 0.000 0.761 1109 P CB 0.389 32.094 31.700 0.010 0.000 0.795 1110 R N 3.123 123.617 120.500 -0.010 0.000 2.189 1110 R HA -0.121 4.218 4.340 -0.000 0.000 0.223 1110 R C 1.661 177.954 176.300 -0.013 0.000 1.092 1110 R CA 1.070 57.160 56.100 -0.016 0.000 0.989 1110 R CB -0.536 29.755 30.300 -0.015 0.000 0.876 1110 R HN 0.641 nan 8.270 nan 0.000 0.457 1111 E N 0.273 120.470 120.200 -0.005 0.000 2.435 1111 E HA 0.033 4.382 4.350 -0.000 0.000 0.195 1111 E C 0.448 177.039 176.600 -0.015 0.000 1.029 1111 E CA 0.899 57.299 56.400 -0.001 0.000 0.865 1111 E CB 0.172 29.881 29.700 0.015 0.000 0.833 1111 E HN 0.169 nan 8.360 nan 0.000 0.510 1112 G N 0.903 109.685 108.800 -0.029 0.000 2.525 1112 G HA2 0.092 4.052 3.960 -0.000 0.000 0.685 1112 G HA3 0.092 4.052 3.960 -0.000 0.000 0.685 1112 G C -0.545 174.310 174.900 -0.075 0.000 1.290 1112 G CA -0.266 44.790 45.100 -0.074 0.000 0.915 1112 G HN 0.486 nan 8.290 nan 0.000 0.548 1113 M N -2.081 117.424 119.600 -0.159 0.000 2.732 1113 M HA 0.849 5.329 4.480 -0.000 0.000 0.272 1113 M C -1.854 174.307 176.300 -0.231 0.000 1.203 1113 M CA -1.006 54.242 55.300 -0.086 0.000 0.841 1113 M CB 1.762 34.367 32.600 0.007 0.000 1.685 1113 M HN 0.634 nan 8.290 nan 0.000 0.492 1114 F N 0.596 120.584 119.950 0.065 0.000 2.495 1114 F HA 0.550 5.077 4.527 -0.000 0.000 0.327 1114 F C -0.501 175.378 175.800 0.131 0.000 1.103 1114 F CA -0.245 57.803 58.000 0.080 0.000 0.949 1114 F CB 1.523 40.545 39.000 0.037 0.000 1.142 1114 F HN 0.726 nan 8.300 nan 0.000 0.457 1115 H N 3.186 122.385 119.070 0.215 0.000 2.718 1115 H HA 0.293 4.849 4.556 -0.000 0.000 0.295 1115 H C -0.036 175.436 175.328 0.241 0.000 1.051 1115 H CA -0.681 55.480 56.048 0.189 0.000 1.260 1115 H CB -0.261 29.609 29.762 0.181 0.000 1.403 1115 H HN 0.609 nan 8.280 nan 0.000 0.488 1116 H N 4.002 122.979 119.070 -0.155 0.000 2.557 1116 H HA -0.252 4.304 4.556 -0.000 0.000 0.319 1116 H C 1.387 176.675 175.328 -0.066 0.000 1.102 1116 H CA 1.429 57.374 56.048 -0.171 0.000 1.126 1116 H CB -1.135 28.430 29.762 -0.327 0.000 1.498 1116 H HN 1.107 nan 8.280 nan 0.000 0.411 1117 G N -1.509 107.352 108.800 0.101 0.000 2.317 1117 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.227 1117 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.227 1117 G C 0.335 175.436 174.900 0.334 0.000 1.042 1117 G CA 0.040 45.212 45.100 0.120 0.000 0.623 1117 G HN 0.432 nan 8.290 nan 0.000 0.509 1118 V N 3.815 123.883 119.914 0.257 0.000 2.508 1118 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 1118 V C -1.597 174.625 176.094 0.214 0.000 1.041 1118 V CA -0.940 61.496 62.300 0.226 0.000 1.016 1118 V CB 1.106 33.000 31.823 0.119 0.000 0.984 1118 V HN 0.277 nan 8.190 nan 0.000 0.478 1119 P HA 0.333 nan 4.420 nan 0.000 0.280 1119 P C -0.840 176.400 177.300 -0.099 0.000 1.244 1119 P CA -0.287 62.649 63.100 -0.274 0.000 0.784 1119 P CB 0.664 32.194 31.700 -0.284 0.000 0.913 1120 I N 4.787 125.284 120.570 -0.121 0.000 2.339 1120 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 1120 I C -2.134 173.959 176.117 -0.040 0.000 0.994 1120 I CA -3.136 58.142 61.300 -0.037 0.000 1.191 1120 I CB 0.707 38.701 38.000 -0.010 0.000 1.343 1120 I HN 0.122 nan 8.210 nan 0.000 0.458 1121 P HA 0.049 nan 4.420 nan 0.000 0.264 1121 P C -0.271 177.133 177.300 0.172 0.000 1.183 1121 P CA -0.035 63.102 63.100 0.060 0.000 0.763 1121 P CB 0.526 32.238 31.700 0.020 0.000 0.807 1122 V N 6.677 126.664 119.914 0.122 0.000 2.461 1122 V HA 0.204 4.323 4.120 -0.000 0.000 0.275 1122 V C -1.884 174.208 176.094 -0.003 0.000 1.047 1122 V CA -1.619 60.712 62.300 0.051 0.000 0.955 1122 V CB 0.734 32.554 31.823 -0.006 0.000 0.988 1122 V HN 0.547 nan 8.190 nan 0.000 0.471 1123 P HA 0.204 nan 4.420 nan 0.000 0.267 1123 P C -2.586 174.442 177.300 -0.453 0.000 1.209 1123 P CA -1.010 61.604 63.100 -0.810 0.000 0.763 1123 P CB -0.166 31.090 31.700 -0.740 0.000 0.816 1124 P HA 0.070 nan 4.420 nan 0.000 0.269 1124 P C 1.200 178.381 177.300 -0.198 0.000 1.209 1124 P CA -0.041 62.920 63.100 -0.231 0.000 0.776 1124 P CB 0.450 32.046 31.700 -0.173 0.000 0.876 1125 L N 1.506 122.660 121.223 -0.114 0.000 2.064 1125 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 1125 L C 2.271 179.098 176.870 -0.071 0.000 1.077 1125 L CA 1.929 56.720 54.840 -0.081 0.000 0.766 1125 L CB -0.706 41.321 42.059 -0.054 0.000 0.890 1125 L HN 0.572 nan 8.230 nan 0.000 0.435 1126 E N 0.205 120.364 120.200 -0.067 0.000 2.150 1126 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 1126 E C 2.141 178.724 176.600 -0.029 0.000 0.985 1126 E CA 1.215 57.590 56.400 -0.042 0.000 0.814 1126 E CB 0.156 29.841 29.700 -0.026 0.000 0.752 1126 E HN 0.339 nan 8.360 nan 0.000 0.466 1127 V N 1.443 121.308 119.914 -0.082 0.000 2.358 1127 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 1127 V C 2.479 178.672 176.094 0.164 0.000 1.047 1127 V CA 1.267 63.548 62.300 -0.031 0.000 1.035 1127 V CB -0.393 31.179 31.823 -0.418 0.000 0.658 1127 V HN 0.340 nan 8.190 nan 0.000 0.452 1128 L N -0.082 121.168 121.223 0.046 0.000 2.083 1128 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 1128 L C 2.572 179.424 176.870 -0.031 0.000 1.083 1128 L CA 1.857 56.764 54.840 0.113 0.000 0.752 1128 L CB -0.584 41.484 42.059 0.015 0.000 0.899 1128 L HN 0.325 nan 8.230 nan 0.000 0.433 1129 K N 0.431 120.802 120.400 -0.049 0.000 2.097 1129 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 1129 K C 2.153 178.673 176.600 -0.132 0.000 1.050 1129 K CA 0.997 57.230 56.287 -0.090 0.000 0.938 1129 K CB -0.000 32.464 32.500 -0.059 0.000 0.718 1129 K HN 0.086 nan 8.250 nan 0.000 0.442 1130 L N 0.753 121.926 121.223 -0.083 0.000 2.083 1130 L HA -0.014 4.325 4.340 -0.000 0.000 0.209 1130 L C 2.055 178.677 176.870 -0.413 0.000 1.083 1130 L CA 2.169 56.943 54.840 -0.110 0.000 0.752 1130 L CB -0.890 41.210 42.059 0.068 0.000 0.899 1130 L HN 0.247 nan 8.230 nan 0.000 0.433 1131 G N -1.133 107.204 108.800 -0.771 0.000 2.418 1131 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 1131 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 1131 G C 1.440 175.725 174.900 -1.024 0.000 1.158 1131 G CA 0.866 44.792 45.100 -1.956 0.000 0.771 1131 G HN 0.504 nan 8.290 nan 0.000 0.545 1132 E N 0.193 120.039 120.200 -0.590 0.000 2.051 1132 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 1132 E C 2.728 179.157 176.600 -0.284 0.000 0.991 1132 E CA 1.232 57.413 56.400 -0.365 0.000 0.799 1132 E CB -0.124 29.436 29.700 -0.233 0.000 0.748 1132 E HN 0.538 nan 8.360 nan 0.000 0.449 1133 Q N 0.044 119.697 119.800 -0.244 0.000 2.030 1133 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 1133 Q C 2.255 178.153 176.000 -0.170 0.000 0.986 1133 Q CA 1.722 57.424 55.803 -0.168 0.000 0.843 1133 Q CB -0.206 28.458 28.738 -0.123 0.000 0.904 1133 Q HN 0.336 nan 8.270 nan 0.000 0.420 1134 M N -0.144 119.323 119.600 -0.222 0.000 2.159 1134 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 1134 M C 2.181 178.381 176.300 -0.166 0.000 1.063 1134 M CA 1.303 56.503 55.300 -0.167 0.000 1.110 1134 M CB -0.278 32.224 32.600 -0.163 0.000 1.374 1134 M HN 0.210 nan 8.290 nan 0.000 0.411 1135 T N 0.249 114.650 114.554 -0.256 0.000 2.708 1135 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 1135 T C 1.794 176.418 174.700 -0.125 0.000 1.037 1135 T CA 1.319 63.296 62.100 -0.204 0.000 1.146 1135 T CB -0.222 68.480 68.868 -0.277 0.000 0.865 1135 T HN 0.473 nan 8.240 nan 0.000 0.435 1136 Q N 0.649 120.374 119.800 -0.126 0.000 2.124 1136 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 1136 Q C 2.476 178.439 176.000 -0.061 0.000 0.977 1136 Q CA 1.493 57.246 55.803 -0.084 0.000 0.850 1136 Q CB -0.169 28.518 28.738 -0.083 0.000 0.901 1136 Q HN 0.764 nan 8.270 nan 0.000 0.429 1137 E N 0.145 120.307 120.200 -0.064 0.000 2.152 1137 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 1137 E C 1.703 178.287 176.600 -0.026 0.000 0.983 1137 E CA 0.989 57.365 56.400 -0.040 0.000 0.818 1137 E CB -0.091 29.587 29.700 -0.036 0.000 0.758 1137 E HN 0.253 nan 8.360 nan 0.000 0.467 1138 A N 1.232 124.034 122.820 -0.029 0.000 2.081 1138 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 1138 A C 1.009 178.590 177.584 -0.005 0.000 1.158 1138 A CA 0.336 52.368 52.037 -0.008 0.000 0.724 1138 A CB -0.263 18.738 19.000 0.002 0.000 0.826 1138 A HN 0.178 nan 8.150 nan 0.000 0.463 1139 R N -0.033 120.455 120.500 -0.019 0.000 3.322 1139 R HA -0.199 4.141 4.340 -0.000 0.000 0.253 1139 R C -0.730 175.574 176.300 0.008 0.000 0.987 1139 R CA 1.275 57.369 56.100 -0.011 0.000 0.666 1139 R CB -1.834 28.462 30.300 -0.006 0.000 1.072 1139 R HN 0.912 nan 8.270 nan 0.000 0.447 1140 E N -2.058 118.148 120.200 0.009 0.000 2.413 1140 E HA 0.294 4.644 4.350 -0.000 0.000 0.277 1140 E C -1.032 175.591 176.600 0.038 0.000 0.958 1140 E CA -1.287 55.138 56.400 0.042 0.000 0.779 1140 E CB 0.867 30.604 29.700 0.063 0.000 1.278 1140 E HN 0.226 nan 8.360 nan 0.000 0.456 1141 H N 1.276 120.327 119.070 -0.032 0.000 2.929 1141 H HA 0.267 4.823 4.556 -0.000 0.000 0.317 1141 H C -0.969 174.298 175.328 -0.101 0.000 1.031 1141 H CA 0.309 56.300 56.048 -0.096 0.000 1.466 1141 H CB 0.363 30.046 29.762 -0.131 0.000 1.482 1141 H HN 0.343 nan 8.280 nan 0.000 0.561 1142 L N 6.049 126.941 121.223 -0.553 0.000 2.329 1142 L HA 0.316 4.656 4.340 -0.000 0.000 0.279 1142 L C -0.752 175.939 176.870 -0.298 0.000 1.014 1142 L CA -1.019 53.693 54.840 -0.213 0.000 0.814 1142 L CB 1.264 43.340 42.059 0.028 0.000 1.257 1142 L HN 0.641 nan 8.230 nan 0.000 0.424 1143 Y N 2.221 122.561 120.300 0.068 0.000 2.334 1143 Y HA 0.368 4.918 4.550 -0.000 0.000 0.328 1143 Y C 0.048 175.893 175.900 -0.092 0.000 1.130 1143 Y CA -0.613 57.499 58.100 0.021 0.000 1.163 1143 Y CB 1.616 40.080 38.460 0.008 0.000 1.207 1143 Y HN 0.338 nan 8.280 nan 0.000 0.471 1144 L N 5.562 126.627 121.223 -0.264 0.000 2.281 1144 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 1144 L C -0.555 176.090 176.870 -0.376 0.000 1.074 1144 L CA -0.552 53.796 54.840 -0.820 0.000 0.817 1144 L CB 0.351 41.739 42.059 -1.118 0.000 1.168 1144 L HN 0.452 nan 8.230 nan 0.000 0.434 1145 V N 3.778 123.457 119.914 -0.392 0.000 2.715 1145 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 1145 V C -1.016 174.756 176.094 -0.537 0.000 1.054 1145 V CA -0.951 61.090 62.300 -0.432 0.000 0.928 1145 V CB 1.815 33.322 31.823 -0.527 0.000 1.007 1145 V HN 0.784 nan 8.190 nan 0.000 0.437 1146 L N 4.211 125.024 121.223 -0.682 0.000 2.319 1146 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 1146 L C -0.694 175.669 176.870 -0.845 0.000 1.005 1146 L CA -0.277 54.003 54.840 -0.933 0.000 0.828 1146 L CB 0.833 42.225 42.059 -1.111 0.000 1.227 1146 L HN 0.675 nan 8.230 nan 0.000 0.415 1147 F N 4.150 123.781 119.950 -0.532 0.000 2.444 1147 F HA 0.200 4.727 4.527 -0.000 0.000 0.331 1147 F C 0.659 176.207 175.800 -0.421 0.000 1.167 1147 F CA 0.380 58.173 58.000 -0.345 0.000 1.262 1147 F CB 0.350 39.168 39.000 -0.302 0.000 1.196 1147 F HN 0.381 nan 8.300 nan 0.000 0.583 1148 F N 0.766 120.815 119.950 0.165 0.000 2.777 1148 F HA 0.091 4.617 4.527 -0.000 0.000 0.291 1148 F C 0.734 176.645 175.800 0.184 0.000 1.187 1148 F CA -0.797 57.245 58.000 0.070 0.000 1.406 1148 F CB -1.136 37.856 39.000 -0.014 0.000 0.982 1148 F HN 0.326 nan 8.300 nan 0.000 0.509 1149 D N -1.597 118.980 120.400 0.295 0.000 2.414 1149 D HA -0.025 4.615 4.640 -0.000 0.000 0.251 1149 D C 1.038 177.378 176.300 0.067 0.000 1.252 1149 D CA -0.263 53.841 54.000 0.174 0.000 0.999 1149 D CB 0.457 41.153 40.800 -0.173 0.000 1.093 1149 D HN -0.097 nan 8.370 nan 0.000 0.515 1150 N N -0.177 118.545 118.700 0.037 0.000 2.120 1150 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 1150 N C 1.216 176.718 175.510 -0.014 0.000 1.024 1150 N CA 1.165 54.228 53.050 0.023 0.000 0.852 1150 N CB -0.137 38.360 38.487 0.017 0.000 1.003 1150 N HN 0.473 nan 8.380 nan 0.000 0.424 1151 K N 0.237 120.609 120.400 -0.047 0.000 2.393 1151 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 1151 K C -0.378 176.160 176.600 -0.103 0.000 1.026 1151 K CA -0.206 56.046 56.287 -0.059 0.000 1.064 1151 K CB 0.547 33.015 32.500 -0.054 0.000 0.833 1151 K HN -0.083 nan 8.250 nan 0.000 0.521 1152 R N 1.525 121.939 120.500 -0.143 0.000 2.994 1152 R HA -0.107 4.233 4.340 -0.000 0.000 0.267 1152 R C -0.444 175.640 176.300 -0.360 0.000 0.914 1152 R CA 1.019 56.957 56.100 -0.270 0.000 0.668 1152 R CB -3.070 27.045 30.300 -0.307 0.000 1.524 1152 R HN 0.498 nan 8.270 nan 0.000 0.478 1153 T N -2.440 111.969 114.554 -0.241 0.000 2.874 1153 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 1153 T C 0.336 174.935 174.700 -0.167 0.000 0.994 1153 T CA -0.671 61.340 62.100 -0.149 0.000 1.015 1153 T CB 1.497 70.336 68.868 -0.048 0.000 1.028 1153 T HN 0.375 nan 8.240 nan 0.000 0.523 1154 W N 0.176 121.488 121.300 0.020 0.000 2.666 1154 W HA 0.673 5.333 4.660 -0.000 0.000 0.334 1154 W C 0.158 176.662 176.519 -0.025 0.000 1.051 1154 W CA -0.656 56.628 57.345 -0.102 0.000 1.224 1154 W CB 1.683 31.051 29.460 -0.153 0.000 1.405 1154 W HN 0.512 nan 8.180 nan 0.000 0.513 1155 Q N 0.827 120.667 119.800 0.068 0.000 2.511 1155 Q HA 0.339 4.679 4.340 -0.000 0.000 0.289 1155 Q C -1.800 174.131 176.000 -0.115 0.000 1.021 1155 Q CA -1.044 54.823 55.803 0.107 0.000 0.785 1155 Q CB 2.393 31.311 28.738 0.299 0.000 1.472 1155 Q HN 0.627 nan 8.270 nan 0.000 0.411 1156 W N 1.899 123.252 121.300 0.088 0.000 2.475 1156 W HA 0.724 5.384 4.660 -0.000 0.000 0.317 1156 W C -0.472 176.088 176.519 0.069 0.000 1.046 1156 W CA -0.236 57.138 57.345 0.048 0.000 1.215 1156 W CB 1.045 30.509 29.460 0.008 0.000 1.335 1156 W HN 0.287 nan 8.180 nan 0.000 0.471 1157 L N 5.066 126.466 121.223 0.295 0.000 2.434 1157 L HA 0.545 4.884 4.340 -0.000 0.000 0.260 1157 L C -2.260 174.776 176.870 0.278 0.000 0.983 1157 L CA -2.355 52.631 54.840 0.242 0.000 0.820 1157 L CB 2.732 44.906 42.059 0.191 0.000 1.361 1157 L HN 0.083 nan 8.230 nan 0.000 0.410 1158 P HA 0.185 nan 4.420 nan 0.000 0.276 1158 P C 0.145 177.621 177.300 0.294 0.000 1.252 1158 P CA -0.571 62.687 63.100 0.264 0.000 0.802 1158 P CB 0.897 32.702 31.700 0.175 0.000 1.035 1159 R N 0.646 121.364 120.500 0.363 0.000 2.133 1159 R HA -0.130 4.210 4.340 -0.000 0.000 0.247 1159 R C 1.728 178.098 176.300 0.118 0.000 1.151 1159 R CA 2.528 58.763 56.100 0.224 0.000 0.971 1159 R CB -1.409 29.055 30.300 0.274 0.000 0.866 1159 R HN 0.679 nan 8.270 nan 0.000 0.447 1160 T N -1.402 113.228 114.554 0.126 0.000 3.051 1160 T HA -0.001 4.349 4.350 -0.000 0.000 0.269 1160 T C 1.258 176.013 174.700 0.092 0.000 1.127 1160 T CA 0.731 62.887 62.100 0.093 0.000 1.107 1160 T CB 0.058 68.978 68.868 0.086 0.000 0.898 1160 T HN 0.006 nan 8.240 nan 0.000 0.517 1161 K N 0.726 121.192 120.400 0.110 0.000 2.397 1161 K HA 0.419 4.739 4.320 -0.000 0.000 0.202 1161 K C -0.061 176.611 176.600 0.120 0.000 1.022 1161 K CA -0.021 56.339 56.287 0.121 0.000 1.141 1161 K CB 0.424 33.011 32.500 0.145 0.000 0.857 1161 K HN 0.457 nan 8.250 nan 0.000 0.514 1162 L N 0.438 121.710 121.223 0.081 0.000 2.386 1162 L HA 0.528 4.867 4.340 -0.000 0.000 0.271 1162 L C -0.627 176.281 176.870 0.064 0.000 0.993 1162 L CA -1.125 53.750 54.840 0.059 0.000 0.819 1162 L CB 2.381 44.407 42.059 -0.054 0.000 1.294 1162 L HN -0.378 nan 8.230 nan 0.000 0.414 1163 V N 2.484 122.475 119.914 0.128 0.000 2.760 1163 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 1163 V C -2.364 173.840 176.094 0.184 0.000 1.077 1163 V CA -1.788 60.599 62.300 0.144 0.000 0.910 1163 V CB 2.586 34.511 31.823 0.171 0.000 1.008 1163 V HN 0.545 nan 8.190 nan 0.000 0.424 1164 P HA 0.207 nan 4.420 nan 0.000 0.268 1164 P C -0.834 176.581 177.300 0.192 0.000 1.205 1164 P CA 0.111 63.273 63.100 0.103 0.000 0.771 1164 P CB 0.591 32.330 31.700 0.065 0.000 0.858 1165 L N 2.041 123.310 121.223 0.078 0.000 2.334 1165 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 1165 L C 0.925 177.823 176.870 0.047 0.000 1.014 1165 L CA -0.007 54.855 54.840 0.035 0.000 0.815 1165 L CB 1.094 42.879 42.059 -0.457 0.000 1.268 1165 L HN 0.677 nan 8.230 nan 0.000 0.428 1166 G N 2.922 111.815 108.800 0.155 0.000 2.143 1166 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.249 1166 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.249 1166 G C 0.204 175.152 174.900 0.080 0.000 0.981 1166 G CA 0.348 45.501 45.100 0.087 0.000 0.665 1166 G HN 0.575 nan 8.290 nan 0.000 0.528 1167 V N -0.681 119.297 119.914 0.106 0.000 3.013 1167 V HA 0.313 4.433 4.120 -0.000 0.000 0.238 1167 V C 0.946 177.088 176.094 0.080 0.000 1.161 1167 V CA 1.103 63.448 62.300 0.076 0.000 1.170 1167 V CB 0.487 32.350 31.823 0.067 0.000 0.917 1167 V HN 0.431 nan 8.190 nan 0.000 0.478 1168 N N 0.592 119.354 118.700 0.104 0.000 2.483 1168 N HA 0.224 4.964 4.740 -0.000 0.000 0.267 1168 N C 0.531 176.096 175.510 0.092 0.000 0.998 1168 N CA -0.106 52.991 53.050 0.079 0.000 0.918 1168 N CB 2.213 40.737 38.487 0.062 0.000 1.215 1168 N HN 0.239 nan 8.380 nan 0.000 0.500 1169 Q N 1.954 121.799 119.800 0.076 0.000 2.119 1169 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 1169 Q C 0.307 176.328 176.000 0.035 0.000 0.972 1169 Q CA 1.365 57.217 55.803 0.081 0.000 0.847 1169 Q CB 0.349 29.130 28.738 0.072 0.000 0.903 1169 Q HN 0.621 nan 8.270 nan 0.000 0.433 1170 D N 0.380 120.788 120.400 0.013 0.000 2.144 1170 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 1170 D C 1.951 178.219 176.300 -0.053 0.000 0.978 1170 D CA 0.683 54.671 54.000 -0.020 0.000 0.833 1170 D CB -0.027 40.762 40.800 -0.017 0.000 0.961 1170 D HN 0.269 nan 8.370 nan 0.000 0.470 1171 L N 1.254 122.454 121.223 -0.038 0.000 2.012 1171 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 1171 L C 1.710 178.483 176.870 -0.162 0.000 1.073 1171 L CA 1.670 56.457 54.840 -0.089 0.000 0.748 1171 L CB -0.117 41.922 42.059 -0.032 0.000 0.891 1171 L HN -0.173 nan 8.230 nan 0.000 0.431 1172 D N 0.067 120.460 120.400 -0.011 0.000 2.104 1172 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 1172 D C 2.188 178.349 176.300 -0.232 0.000 0.994 1172 D CA 1.478 55.498 54.000 0.034 0.000 0.830 1172 D CB -0.097 40.816 40.800 0.188 0.000 0.959 1172 D HN 0.399 nan 8.370 nan 0.000 0.452 1173 K N 0.497 120.794 120.400 -0.173 0.000 2.097 1173 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 1173 K C 2.088 178.561 176.600 -0.212 0.000 1.049 1173 K CA 0.902 57.078 56.287 -0.184 0.000 0.933 1173 K CB -0.034 32.406 32.500 -0.100 0.000 0.717 1173 K HN 0.218 nan 8.250 nan 0.000 0.442 1174 E N 1.279 121.350 120.200 -0.215 0.000 2.051 1174 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 1174 E C 1.628 178.028 176.600 -0.333 0.000 0.991 1174 E CA 1.187 57.453 56.400 -0.224 0.000 0.799 1174 E CB 0.234 29.819 29.700 -0.191 0.000 0.748 1174 E HN 0.024 nan 8.360 nan 0.000 0.449 1175 K N 0.258 120.325 120.400 -0.555 0.000 2.103 1175 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 1175 K C 2.092 178.322 176.600 -0.618 0.000 1.048 1175 K CA 1.294 57.073 56.287 -0.846 0.000 0.930 1175 K CB -0.384 30.912 32.500 -2.006 0.000 0.716 1175 K HN 0.348 nan 8.250 nan 0.000 0.444 1176 M N 0.329 119.647 119.600 -0.470 0.000 2.460 1176 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 1176 M C 1.442 177.650 176.300 -0.152 0.000 1.071 1176 M CA 1.018 56.180 55.300 -0.229 0.000 1.096 1176 M CB -0.007 32.465 32.600 -0.213 0.000 1.408 1176 M HN -0.005 nan 8.290 nan 0.000 0.463 1177 L N -1.092 120.031 121.223 -0.168 0.000 2.611 1177 L HA 0.020 4.360 4.340 -0.000 0.000 0.229 1177 L C 1.910 178.725 176.870 -0.091 0.000 1.137 1177 L CA 0.035 54.810 54.840 -0.107 0.000 0.901 1177 L CB -0.363 41.638 42.059 -0.098 0.000 1.098 1177 L HN 0.294 nan 8.230 nan 0.000 0.456 1178 E N 1.086 121.220 120.200 -0.110 0.000 2.107 1178 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 1178 E C 1.278 177.862 176.600 -0.026 0.000 0.982 1178 E CA 0.382 56.735 56.400 -0.077 0.000 0.809 1178 E CB 0.147 29.791 29.700 -0.094 0.000 0.756 1178 E HN 0.415 nan 8.360 nan 0.000 0.459 1179 G N 0.702 109.500 108.800 -0.005 0.000 2.432 1179 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.239 1179 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.239 1179 G C 0.567 175.475 174.900 0.014 0.000 1.291 1179 G CA -0.052 45.064 45.100 0.027 0.000 0.863 1179 G HN 0.350 nan 8.290 nan 0.000 0.560 1180 R N 0.468 120.980 120.500 0.019 0.000 2.240 1180 R HA 0.140 4.480 4.340 -0.000 0.000 0.203 1180 R C 0.332 176.639 176.300 0.011 0.000 1.011 1180 R CA 0.518 56.624 56.100 0.009 0.000 1.007 1180 R CB 0.116 30.419 30.300 0.006 0.000 0.911 1180 R HN 0.389 nan 8.270 nan 0.000 0.468 1181 K N 0.129 120.541 120.400 0.021 0.000 2.328 1181 K HA 0.230 4.550 4.320 -0.000 0.000 0.246 1181 K C 0.068 176.683 176.600 0.024 0.000 0.955 1181 K CA -0.489 55.810 56.287 0.020 0.000 0.817 1181 K CB 2.050 34.564 32.500 0.024 0.000 1.208 1181 K HN -0.175 nan 8.250 nan 0.000 0.432 1182 S N 1.634 117.346 115.700 0.020 0.000 2.374 1182 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 1182 S C 1.547 176.166 174.600 0.031 0.000 1.037 1182 S CA 2.361 60.573 58.200 0.021 0.000 1.024 1182 S CB -0.313 62.898 63.200 0.018 0.000 0.861 1182 S HN 0.801 nan 8.310 nan 0.000 0.456 1183 N N 1.509 120.229 118.700 0.035 0.000 2.188 1183 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 1183 N C 1.838 177.383 175.510 0.059 0.000 1.018 1183 N CA 1.415 54.491 53.050 0.043 0.000 0.858 1183 N CB -0.882 37.630 38.487 0.040 0.000 0.989 1183 N HN 0.500 nan 8.380 nan 0.000 0.426 1184 I N 1.050 121.659 120.570 0.066 0.000 2.163 1184 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 1184 I C 2.748 178.915 176.117 0.084 0.000 1.085 1184 I CA 1.208 62.564 61.300 0.094 0.000 1.347 1184 I CB -0.178 37.880 38.000 0.097 0.000 1.044 1184 I HN 0.071 nan 8.210 nan 0.000 0.408 1185 R N 0.491 121.023 120.500 0.052 0.000 2.092 1185 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 1185 R C 2.328 178.646 176.300 0.030 0.000 1.119 1185 R CA 1.117 57.236 56.100 0.031 0.000 0.970 1185 R CB -0.297 30.010 30.300 0.012 0.000 0.864 1185 R HN 0.322 nan 8.270 nan 0.000 0.440 1186 K N 0.405 120.829 120.400 0.041 0.000 2.057 1186 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 1186 K C 2.266 178.896 176.600 0.051 0.000 1.049 1186 K CA 1.573 57.888 56.287 0.047 0.000 0.931 1186 K CB -0.117 32.411 32.500 0.047 0.000 0.714 1186 K HN -0.007 nan 8.250 nan 0.000 0.440 1187 S N 0.004 115.744 115.700 0.067 0.000 2.370 1187 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 1187 S C 1.891 176.494 174.600 0.006 0.000 1.033 1187 S CA 1.435 59.691 58.200 0.093 0.000 1.011 1187 S CB -0.209 63.088 63.200 0.162 0.000 0.852 1187 S HN 0.200 nan 8.310 nan 0.000 0.457 1188 V N 1.592 121.471 119.914 -0.057 0.000 2.295 1188 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 1188 V C 2.658 178.666 176.094 -0.142 0.000 1.049 1188 V CA 2.153 64.303 62.300 -0.250 0.000 1.024 1188 V CB -0.865 30.909 31.823 -0.082 0.000 0.648 1188 V HN 0.542 nan 8.190 nan 0.000 0.447 1189 Q N -0.583 119.190 119.800 -0.044 0.000 2.061 1189 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 1189 Q C 2.267 178.265 176.000 -0.003 0.000 0.984 1189 Q CA 1.967 57.752 55.803 -0.029 0.000 0.846 1189 Q CB -0.274 28.493 28.738 0.049 0.000 0.902 1189 Q HN 0.589 nan 8.270 nan 0.000 0.421 1190 I N 0.496 121.099 120.570 0.055 0.000 2.163 1190 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 1190 I C 2.397 178.522 176.117 0.013 0.000 1.085 1190 I CA 1.069 62.422 61.300 0.089 0.000 1.347 1190 I CB -0.406 37.642 38.000 0.081 0.000 1.044 1190 I HN 0.185 nan 8.210 nan 0.000 0.408 1191 A N -0.075 122.714 122.820 -0.053 0.000 1.933 1191 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 1191 A C 2.282 179.726 177.584 -0.234 0.000 1.175 1191 A CA 1.593 53.580 52.037 -0.084 0.000 0.628 1191 A CB -0.983 17.882 19.000 -0.225 0.000 0.814 1191 A HN 0.551 nan 8.150 nan 0.000 0.444 1192 Y N 0.214 120.272 120.300 -0.403 0.000 2.163 1192 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 1192 Y C 2.507 178.126 175.900 -0.468 0.000 1.136 1192 Y CA 2.194 59.984 58.100 -0.517 0.000 1.147 1192 Y CB -0.386 37.789 38.460 -0.475 0.000 0.987 1192 Y HN 0.486 nan 8.280 nan 0.000 0.509 1193 H N 0.045 118.991 119.070 -0.207 0.000 2.423 1193 H HA -0.040 4.515 4.556 -0.001 0.000 0.297 1193 H C 2.336 177.480 175.328 -0.307 0.000 1.075 1193 H CA 1.590 57.484 56.048 -0.256 0.000 1.342 1193 H CB -0.142 29.570 29.762 -0.083 0.000 1.395 1193 H HN 0.393 nan 8.280 nan 0.000 0.530 1194 R N 0.449 120.834 120.500 -0.193 0.000 2.073 1194 R HA -0.067 4.272 4.340 -0.000 0.000 0.234 1194 R C 2.584 178.497 176.300 -0.644 0.000 1.134 1194 R CA 1.082 57.026 56.100 -0.260 0.000 0.952 1194 R CB -0.250 29.983 30.300 -0.112 0.000 0.850 1194 R HN 0.225 nan 8.270 nan 0.000 0.433 1195 A N 1.410 123.552 122.820 -1.130 0.000 1.892 1195 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 1195 A C 2.179 179.343 177.584 -0.700 0.000 1.188 1195 A CA 1.364 52.500 52.037 -1.502 0.000 0.631 1195 A CB -0.673 17.613 19.000 -1.190 0.000 0.822 1195 A HN 0.201 nan 8.150 nan 0.000 0.447 1196 L N -1.055 119.812 121.223 -0.594 0.000 2.141 1196 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 1196 L C 2.829 179.568 176.870 -0.220 0.000 1.094 1196 L CA 1.360 55.969 54.840 -0.384 0.000 0.763 1196 L CB -0.642 41.167 42.059 -0.417 0.000 0.908 1196 L HN 0.534 nan 8.230 nan 0.000 0.437 1197 Q N -0.881 118.802 119.800 -0.196 0.000 2.119 1197 Q HA -0.249 4.091 4.340 -0.000 0.000 0.201 1197 Q C 2.069 178.028 176.000 -0.067 0.000 0.972 1197 Q CA 1.656 57.395 55.803 -0.107 0.000 0.847 1197 Q CB -0.232 28.461 28.738 -0.076 0.000 0.903 1197 Q HN 0.538 nan 8.270 nan 0.000 0.433 1198 H N 1.183 120.166 119.070 -0.145 0.000 2.319 1198 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 1198 H C 2.166 177.477 175.328 -0.028 0.000 1.097 1198 H CA 2.199 58.229 56.048 -0.030 0.000 1.285 1198 H CB 0.033 29.837 29.762 0.070 0.000 1.368 1198 H HN 0.068 nan 8.280 nan 0.000 0.495 1199 R N 0.050 120.521 120.500 -0.049 0.000 2.096 1199 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 1199 R C 2.085 178.300 176.300 -0.142 0.000 1.127 1199 R CA 1.704 57.753 56.100 -0.086 0.000 0.968 1199 R CB -0.421 29.850 30.300 -0.048 0.000 0.861 1199 R HN 0.315 nan 8.270 nan 0.000 0.440 1200 S N 0.716 116.341 115.700 -0.125 0.000 2.399 1200 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 1200 S C 1.659 176.189 174.600 -0.118 0.000 1.022 1200 S CA 1.320 59.455 58.200 -0.108 0.000 0.983 1200 S CB -0.015 63.132 63.200 -0.087 0.000 0.803 1200 S HN 0.416 nan 8.310 nan 0.000 0.480 1201 K N 0.597 120.914 120.400 -0.138 0.000 2.097 1201 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 1201 K C 1.946 178.453 176.600 -0.154 0.000 1.050 1201 K CA 0.947 57.159 56.287 -0.125 0.000 0.938 1201 K CB -0.256 32.178 32.500 -0.110 0.000 0.718 1201 K HN 0.156 nan 8.250 nan 0.000 0.442 1202 V N 1.683 121.454 119.914 -0.238 0.000 2.427 1202 V HA -0.213 3.906 4.120 -0.000 0.000 0.248 1202 V C 1.208 177.133 176.094 -0.282 0.000 1.051 1202 V CA 1.483 63.620 62.300 -0.271 0.000 1.048 1202 V CB -0.314 31.340 31.823 -0.282 0.000 0.666 1202 V HN 0.367 nan 8.190 nan 0.000 0.456 1203 Q N 0.000 119.675 119.800 -0.209 0.000 2.315 1203 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1203 Q CA 0.000 55.698 55.803 -0.175 0.000 1.022 1203 Q CB 0.000 28.654 28.738 -0.140 0.000 1.108 1203 Q HN 0.000 nan 8.270 nan 0.000 0.481