REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oxk_1_J DATA FIRST_RESID 1087 DATA SEQUENCE SVKILVVEDN HVNQEVIKRM LNLEGIENIE LACDGQEAFD KVKELTSKGE DATA SEQUENCE NYNMIFMDVQ MPKVDGLLST KMIRRDLGYT SPIVALTAFA DDSNIKECLE DATA SEQUENCE SGMNGFLSKP IKRPKLKTIL TEFCAAYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1087 S HA 0.000 nan 4.470 nan 0.000 0.327 1087 S C 0.000 174.636 174.600 0.060 0.000 1.055 1087 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1087 S CB 0.000 63.217 63.200 0.028 0.000 0.593 1088 V N 2.697 122.663 119.914 0.087 0.000 2.572 1088 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 1088 V C 0.493 176.661 176.094 0.123 0.000 1.039 1088 V CA 0.091 62.461 62.300 0.116 0.000 1.055 1088 V CB 1.184 33.101 31.823 0.156 0.000 0.969 1088 V HN 0.778 nan 8.190 nan 0.000 0.482 1089 K N 4.957 125.446 120.400 0.148 0.000 2.397 1089 K HA 0.710 5.030 4.320 -0.000 0.000 0.253 1089 K C -1.429 175.367 176.600 0.328 0.000 0.932 1089 K CA -0.573 55.833 56.287 0.197 0.000 0.795 1089 K CB 1.538 34.111 32.500 0.121 0.000 1.159 1089 K HN 0.632 nan 8.250 nan 0.000 0.424 1090 I N 4.400 125.155 120.570 0.309 0.000 2.545 1090 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 1090 I C -1.200 174.963 176.117 0.075 0.000 1.040 1090 I CA -1.329 60.113 61.300 0.237 0.000 1.068 1090 I CB 1.906 40.045 38.000 0.231 0.000 1.251 1090 I HN 0.478 nan 8.210 nan 0.000 0.424 1091 L N 7.772 128.837 121.223 -0.263 0.000 2.287 1091 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 1091 L C -0.892 175.898 176.870 -0.134 0.000 1.022 1091 L CA -0.322 54.221 54.840 -0.495 0.000 0.814 1091 L CB 1.485 42.841 42.059 -1.171 0.000 1.217 1091 L HN 0.282 nan 8.230 nan 0.000 0.420 1092 V N 6.249 126.136 119.914 -0.045 0.000 2.357 1092 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 1092 V C -0.408 175.684 176.094 -0.002 0.000 1.018 1092 V CA -0.637 61.686 62.300 0.038 0.000 0.841 1092 V CB 1.639 33.477 31.823 0.026 0.000 0.991 1092 V HN 0.508 nan 8.190 nan 0.000 0.437 1093 V N 4.838 124.758 119.914 0.010 0.000 2.334 1093 V HA 0.589 4.709 4.120 -0.000 0.000 0.281 1093 V C -0.130 175.970 176.094 0.010 0.000 1.016 1093 V CA -0.351 61.946 62.300 -0.006 0.000 0.832 1093 V CB 1.205 33.015 31.823 -0.021 0.000 0.999 1093 V HN 0.829 nan 8.190 nan 0.000 0.439 1094 E N 2.877 123.075 120.200 -0.003 0.000 2.304 1094 E HA 0.213 4.563 4.350 -0.000 0.000 0.277 1094 E C -0.693 175.884 176.600 -0.038 0.000 0.898 1094 E CA -0.384 56.011 56.400 -0.010 0.000 0.764 1094 E CB 2.400 32.096 29.700 -0.005 0.000 1.216 1094 E HN 0.844 nan 8.360 nan 0.000 0.419 1095 D N 1.447 121.822 120.400 -0.042 0.000 2.338 1095 D HA -0.048 4.592 4.640 -0.000 0.000 0.239 1095 D C -0.035 176.200 176.300 -0.109 0.000 1.095 1095 D CA 0.223 54.179 54.000 -0.072 0.000 0.888 1095 D CB 0.202 40.974 40.800 -0.046 0.000 0.899 1095 D HN 0.074 nan 8.370 nan 0.000 0.525 1096 N N -0.018 118.624 118.700 -0.095 0.000 2.430 1096 N HA 0.031 4.771 4.740 -0.000 0.000 0.290 1096 N C 0.368 175.849 175.510 -0.048 0.000 1.063 1096 N CA -0.384 52.609 53.050 -0.095 0.000 0.883 1096 N CB 1.008 39.471 38.487 -0.041 0.000 1.465 1096 N HN -0.129 nan 8.380 nan 0.000 0.493 1097 H N 2.177 121.244 119.070 -0.005 0.000 2.390 1097 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 1097 H C 1.687 177.009 175.328 -0.011 0.000 1.106 1097 H CA 1.282 57.326 56.048 -0.007 0.000 1.297 1097 H CB 0.306 30.065 29.762 -0.004 0.000 1.375 1097 H HN 0.289 nan 8.280 nan 0.000 0.509 1098 V N 1.452 121.431 119.914 0.109 0.000 2.307 1098 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 1098 V C 1.891 178.001 176.094 0.026 0.000 1.045 1098 V CA 1.970 64.301 62.300 0.053 0.000 1.024 1098 V CB -0.335 31.506 31.823 0.031 0.000 0.651 1098 V HN 0.446 nan 8.190 nan 0.000 0.449 1099 N N 0.049 118.758 118.700 0.014 0.000 2.084 1099 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 1099 N C 1.828 177.335 175.510 -0.007 0.000 1.030 1099 N CA 1.346 54.393 53.050 -0.005 0.000 0.849 1099 N CB -0.384 38.096 38.487 -0.013 0.000 1.012 1099 N HN 0.544 nan 8.380 nan 0.000 0.423 1100 Q N 0.395 120.204 119.800 0.015 0.000 2.062 1100 Q HA -0.190 4.150 4.340 -0.000 0.000 0.209 1100 Q C 1.530 177.532 176.000 0.003 0.000 0.996 1100 Q CA 1.284 57.098 55.803 0.019 0.000 0.859 1100 Q CB -0.146 28.636 28.738 0.073 0.000 0.920 1100 Q HN 0.407 nan 8.270 nan 0.000 0.415 1101 E N -0.005 120.204 120.200 0.015 0.000 2.150 1101 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 1101 E C 2.188 178.776 176.600 -0.020 0.000 0.985 1101 E CA 0.720 57.119 56.400 -0.002 0.000 0.814 1101 E CB -0.148 29.554 29.700 0.003 0.000 0.752 1101 E HN 0.189 nan 8.360 nan 0.000 0.466 1102 V N 1.526 121.426 119.914 -0.024 0.000 2.255 1102 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 1102 V C 2.416 178.472 176.094 -0.065 0.000 1.051 1102 V CA 1.637 63.914 62.300 -0.039 0.000 1.018 1102 V CB -0.439 31.361 31.823 -0.038 0.000 0.641 1102 V HN 0.193 nan 8.190 nan 0.000 0.445 1103 I N -0.329 120.189 120.570 -0.085 0.000 2.315 1103 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 1103 I C 2.533 178.569 176.117 -0.135 0.000 1.117 1103 I CA 1.624 62.834 61.300 -0.150 0.000 1.404 1103 I CB -0.385 37.495 38.000 -0.201 0.000 1.071 1103 I HN 0.274 nan 8.210 nan 0.000 0.419 1104 K N 1.136 121.489 120.400 -0.079 0.000 2.032 1104 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 1104 K C 2.372 178.947 176.600 -0.042 0.000 1.048 1104 K CA 1.590 57.848 56.287 -0.049 0.000 0.927 1104 K CB -0.057 32.431 32.500 -0.020 0.000 0.712 1104 K HN -0.047 nan 8.250 nan 0.000 0.441 1105 R N 0.822 121.299 120.500 -0.039 0.000 2.091 1105 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 1105 R C 2.150 178.427 176.300 -0.038 0.000 1.136 1105 R CA 1.959 58.041 56.100 -0.030 0.000 0.959 1105 R CB -0.451 29.833 30.300 -0.027 0.000 0.856 1105 R HN 0.316 nan 8.270 nan 0.000 0.437 1106 M N -0.398 119.163 119.600 -0.063 0.000 2.108 1106 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 1106 M C 2.004 178.264 176.300 -0.066 0.000 1.066 1106 M CA 1.692 56.948 55.300 -0.074 0.000 1.107 1106 M CB -0.225 32.303 32.600 -0.119 0.000 1.356 1106 M HN 0.166 nan 8.290 nan 0.000 0.406 1107 L N -0.461 120.714 121.223 -0.079 0.000 2.072 1107 L HA -0.210 4.130 4.340 -0.000 0.000 0.205 1107 L C 2.152 179.027 176.870 0.009 0.000 1.079 1107 L CA 0.815 55.627 54.840 -0.045 0.000 0.752 1107 L CB -0.819 41.212 42.059 -0.047 0.000 0.906 1107 L HN 0.302 nan 8.230 nan 0.000 0.436 1108 N N 0.103 118.806 118.700 0.004 0.000 2.069 1108 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 1108 N C 1.687 177.212 175.510 0.025 0.000 1.031 1108 N CA 1.178 54.240 53.050 0.020 0.000 0.852 1108 N CB -0.372 38.121 38.487 0.009 0.000 1.018 1108 N HN 0.095 nan 8.380 nan 0.000 0.423 1109 L N 1.563 122.794 121.223 0.013 0.000 2.353 1109 L HA -0.055 4.285 4.340 -0.000 0.000 0.220 1109 L C 1.425 178.320 176.870 0.041 0.000 1.133 1109 L CA 1.323 56.174 54.840 0.018 0.000 0.798 1109 L CB -0.683 41.379 42.059 0.005 0.000 0.922 1109 L HN 0.127 nan 8.230 nan 0.000 0.445 1110 E N -0.600 119.636 120.200 0.061 0.000 2.437 1110 E HA 0.198 4.548 4.350 -0.000 0.000 0.189 1110 E C 1.377 178.087 176.600 0.182 0.000 1.054 1110 E CA 0.625 57.105 56.400 0.133 0.000 0.874 1110 E CB 0.004 29.785 29.700 0.136 0.000 1.011 1110 E HN 0.390 nan 8.360 nan 0.000 0.474 1111 G N 1.597 110.462 108.800 0.108 0.000 2.136 1111 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 1111 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 1111 G C 0.240 175.207 174.900 0.112 0.000 0.989 1111 G CA 0.048 45.203 45.100 0.093 0.000 0.682 1111 G HN 0.273 nan 8.290 nan 0.000 0.522 1112 I N 0.084 120.724 120.570 0.116 0.000 2.339 1112 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 1112 I C 1.024 177.187 176.117 0.077 0.000 0.994 1112 I CA 0.218 61.586 61.300 0.113 0.000 1.191 1112 I CB 1.502 39.579 38.000 0.129 0.000 1.343 1112 I HN 0.222 nan 8.210 nan 0.000 0.458 1113 E N 4.073 124.316 120.200 0.072 0.000 2.453 1113 E HA 0.061 4.411 4.350 -0.000 0.000 0.211 1113 E C 0.631 177.266 176.600 0.060 0.000 0.897 1113 E CA 0.052 56.485 56.400 0.055 0.000 1.063 1113 E CB 0.319 30.045 29.700 0.044 0.000 1.080 1113 E HN 0.570 nan 8.360 nan 0.000 0.512 1114 N N 1.114 119.859 118.700 0.076 0.000 2.719 1114 N HA 0.288 5.028 4.740 -0.000 0.000 0.243 1114 N C -1.256 174.323 175.510 0.115 0.000 1.104 1114 N CA -0.192 52.910 53.050 0.086 0.000 0.981 1114 N CB -0.240 38.297 38.487 0.084 0.000 1.290 1114 N HN 0.334 nan 8.380 nan 0.000 0.513 1115 I N 1.517 122.145 120.570 0.098 0.000 2.436 1115 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 1115 I C 0.185 176.359 176.117 0.095 0.000 1.010 1115 I CA -0.698 60.663 61.300 0.100 0.000 1.098 1115 I CB 1.921 39.959 38.000 0.064 0.000 1.266 1115 I HN 0.150 nan 8.210 nan 0.000 0.434 1116 E N 6.051 126.317 120.200 0.111 0.000 2.222 1116 E HA 0.715 5.065 4.350 -0.000 0.000 0.267 1116 E C -1.258 175.359 176.600 0.027 0.000 0.963 1116 E CA -0.821 55.633 56.400 0.091 0.000 0.837 1116 E CB 2.560 32.368 29.700 0.180 0.000 1.183 1116 E HN 0.383 nan 8.360 nan 0.000 0.403 1117 L N 0.983 122.226 121.223 0.034 0.000 2.354 1117 L HA 0.825 5.165 4.340 -0.000 0.000 0.269 1117 L C -0.713 176.173 176.870 0.027 0.000 1.005 1117 L CA -0.958 53.899 54.840 0.028 0.000 0.819 1117 L CB 1.929 44.024 42.059 0.060 0.000 1.311 1117 L HN 0.539 nan 8.230 nan 0.000 0.423 1118 A N 0.497 123.324 122.820 0.011 0.000 2.486 1118 A HA 0.514 4.834 4.320 -0.000 0.000 0.300 1118 A C -0.087 177.497 177.584 -0.001 0.000 1.048 1118 A CA -0.477 51.566 52.037 0.009 0.000 0.696 1118 A CB 1.569 20.562 19.000 -0.012 0.000 1.278 1118 A HN 0.855 nan 8.150 nan 0.000 0.405 1119 C N 0.857 120.151 119.300 -0.009 0.000 2.673 1119 C HA 0.341 4.801 4.460 -0.000 0.000 0.264 1119 C C 0.510 175.476 174.990 -0.040 0.000 1.304 1119 C CA 0.827 59.813 59.018 -0.054 0.000 1.727 1119 C CB -1.409 26.274 27.740 -0.094 0.000 1.932 1119 C HN 0.932 nan 8.230 nan 0.000 0.563 1120 D N -2.617 117.774 120.400 -0.015 0.000 2.692 1120 D HA 0.301 4.941 4.640 -0.000 0.000 0.290 1120 D C 0.859 177.163 176.300 0.007 0.000 1.281 1120 D CA 0.060 54.056 54.000 -0.008 0.000 0.804 1120 D CB 0.403 41.197 40.800 -0.010 0.000 1.331 1120 D HN -0.086 nan 8.370 nan 0.000 0.432 1121 G N -0.599 108.206 108.800 0.009 0.000 2.442 1121 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 1121 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 1121 G C 1.184 176.115 174.900 0.053 0.000 1.141 1121 G CA 1.573 46.686 45.100 0.022 0.000 0.763 1121 G HN 0.510 nan 8.290 nan 0.000 0.554 1122 Q N 0.571 120.395 119.800 0.040 0.000 2.049 1122 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 1122 Q C 2.331 178.404 176.000 0.122 0.000 0.971 1122 Q CA 1.999 57.842 55.803 0.067 0.000 0.833 1122 Q CB -0.494 28.258 28.738 0.023 0.000 0.896 1122 Q HN 0.628 nan 8.270 nan 0.000 0.434 1123 E N -0.766 119.477 120.200 0.071 0.000 2.118 1123 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 1123 E C 1.723 178.360 176.600 0.061 0.000 0.992 1123 E CA 1.124 57.563 56.400 0.065 0.000 0.804 1123 E CB -0.263 29.460 29.700 0.038 0.000 0.741 1123 E HN 0.445 nan 8.360 nan 0.000 0.458 1124 A N 0.730 123.578 122.820 0.045 0.000 1.877 1124 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 1124 A C 2.044 179.644 177.584 0.026 0.000 1.186 1124 A CA 1.460 53.499 52.037 0.002 0.000 0.620 1124 A CB -1.031 17.955 19.000 -0.024 0.000 0.822 1124 A HN 0.551 nan 8.150 nan 0.000 0.443 1125 F N 1.392 121.317 119.950 -0.043 0.000 2.126 1125 F HA -0.234 4.293 4.527 0.000 0.000 0.299 1125 F C 1.744 177.539 175.800 -0.008 0.000 1.096 1125 F CA 2.232 60.212 58.000 -0.033 0.000 1.255 1125 F CB -0.216 38.770 39.000 -0.023 0.000 0.997 1125 F HN 0.247 nan 8.300 nan 0.000 0.479 1126 D N 0.515 120.993 120.400 0.131 0.000 2.117 1126 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 1126 D C 2.196 178.466 176.300 -0.049 0.000 0.987 1126 D CA 1.458 55.484 54.000 0.044 0.000 0.829 1126 D CB -0.333 40.532 40.800 0.108 0.000 0.961 1126 D HN 0.377 nan 8.370 nan 0.000 0.460 1127 K N 0.266 120.662 120.400 -0.006 0.000 2.097 1127 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 1127 K C 2.168 178.809 176.600 0.068 0.000 1.050 1127 K CA 0.437 56.754 56.287 0.050 0.000 0.938 1127 K CB 0.046 32.606 32.500 0.099 0.000 0.718 1127 K HN -0.003 nan 8.250 nan 0.000 0.442 1128 V N 1.886 121.794 119.914 -0.009 0.000 2.427 1128 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 1128 V C 2.330 178.316 176.094 -0.181 0.000 1.051 1128 V CA 1.641 63.917 62.300 -0.040 0.000 1.048 1128 V CB -0.404 31.288 31.823 -0.219 0.000 0.666 1128 V HN 0.326 nan 8.190 nan 0.000 0.456 1129 K N 0.065 120.255 120.400 -0.349 0.000 2.009 1129 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 1129 K C 2.286 178.791 176.600 -0.159 0.000 1.049 1129 K CA 1.802 57.882 56.287 -0.345 0.000 0.929 1129 K CB -0.218 32.007 32.500 -0.458 0.000 0.714 1129 K HN 0.391 nan 8.250 nan 0.000 0.440 1130 E N 0.821 120.956 120.200 -0.109 0.000 2.033 1130 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 1130 E C 2.115 178.671 176.600 -0.072 0.000 1.011 1130 E CA 1.464 57.827 56.400 -0.061 0.000 0.815 1130 E CB -0.262 29.420 29.700 -0.029 0.000 0.755 1130 E HN 0.383 nan 8.360 nan 0.000 0.451 1131 L N 0.127 121.293 121.223 -0.096 0.000 2.042 1131 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 1131 L C 2.690 179.492 176.870 -0.113 0.000 1.076 1131 L CA 1.908 56.656 54.840 -0.152 0.000 0.749 1131 L CB -0.783 41.075 42.059 -0.334 0.000 0.893 1131 L HN 0.337 nan 8.230 nan 0.000 0.432 1132 T N -2.485 112.017 114.554 -0.086 0.000 2.995 1132 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 1132 T C 1.896 176.571 174.700 -0.041 0.000 1.091 1132 T CA 1.543 63.614 62.100 -0.047 0.000 1.128 1132 T CB -0.298 68.555 68.868 -0.026 0.000 0.891 1132 T HN 0.471 nan 8.240 nan 0.000 0.492 1133 S N 1.484 117.156 115.700 -0.048 0.000 2.377 1133 S HA 0.052 4.522 4.470 -0.000 0.000 0.223 1133 S C 2.089 176.670 174.600 -0.032 0.000 1.030 1133 S CA 1.172 59.352 58.200 -0.033 0.000 0.970 1133 S CB -0.172 63.010 63.200 -0.029 0.000 0.830 1133 S HN 0.557 nan 8.310 nan 0.000 0.473 1134 K N 0.810 121.185 120.400 -0.042 0.000 2.633 1134 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 1134 K C 0.981 177.557 176.600 -0.040 0.000 1.033 1134 K CA 0.356 56.620 56.287 -0.040 0.000 0.980 1134 K CB -0.512 31.959 32.500 -0.049 0.000 0.800 1134 K HN 0.555 nan 8.250 nan 0.000 0.493 1135 G N 1.232 110.009 108.800 -0.038 0.000 2.221 1135 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 1135 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 1135 G C -0.266 174.610 174.900 -0.040 0.000 1.041 1135 G CA 0.235 45.316 45.100 -0.032 0.000 0.807 1135 G HN 0.314 nan 8.290 nan 0.000 0.502 1136 E N -1.214 118.950 120.200 -0.060 0.000 2.412 1136 E HA 0.737 5.087 4.350 -0.000 0.000 0.255 1136 E C 0.249 176.808 176.600 -0.070 0.000 0.933 1136 E CA -0.043 56.312 56.400 -0.074 0.000 0.823 1136 E CB 1.515 31.149 29.700 -0.111 0.000 1.352 1136 E HN 0.809 nan 8.360 nan 0.000 0.406 1137 N N 0.337 118.994 118.700 -0.071 0.000 2.287 1137 N HA 0.387 5.127 4.740 -0.000 0.000 0.289 1137 N C -1.386 174.132 175.510 0.012 0.000 1.066 1137 N CA -0.616 52.445 53.050 0.019 0.000 0.841 1137 N CB 0.757 39.260 38.487 0.027 0.000 1.599 1137 N HN 0.261 nan 8.380 nan 0.000 0.476 1138 Y N 1.320 121.759 120.300 0.231 0.000 2.425 1138 Y HA 0.192 4.742 4.550 -0.000 0.000 0.331 1138 Y C 1.970 177.980 175.900 0.183 0.000 1.157 1138 Y CA 0.109 58.313 58.100 0.172 0.000 1.372 1138 Y CB 0.724 39.262 38.460 0.129 0.000 1.253 1138 Y HN 0.748 nan 8.280 nan 0.000 0.536 1139 N N 2.004 120.863 118.700 0.264 0.000 2.244 1139 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 1139 N C -0.130 175.467 175.510 0.144 0.000 1.016 1139 N CA 1.190 54.336 53.050 0.159 0.000 0.866 1139 N CB 0.208 38.776 38.487 0.136 0.000 0.980 1139 N HN 0.534 nan 8.380 nan 0.000 0.430 1140 M N 0.301 119.996 119.600 0.159 0.000 2.520 1140 M HA 0.411 4.891 4.480 -0.000 0.000 0.280 1140 M C -1.709 174.544 176.300 -0.078 0.000 1.232 1140 M CA -0.418 54.880 55.300 -0.003 0.000 0.892 1140 M CB 3.231 35.714 32.600 -0.195 0.000 1.728 1140 M HN -0.200 nan 8.290 nan 0.000 0.475 1141 I N 1.448 121.890 120.570 -0.214 0.000 2.465 1141 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 1141 I C -1.464 174.415 176.117 -0.396 0.000 1.014 1141 I CA -0.504 60.638 61.300 -0.264 0.000 1.093 1141 I CB 1.860 39.721 38.000 -0.230 0.000 1.267 1141 I HN 0.468 nan 8.210 nan 0.000 0.431 1142 F N 6.283 126.195 119.950 -0.063 0.000 2.388 1142 F HA 0.526 5.053 4.527 -0.000 0.000 0.358 1142 F C 0.069 175.843 175.800 -0.044 0.000 1.122 1142 F CA -0.584 57.396 58.000 -0.034 0.000 1.056 1142 F CB 1.698 40.679 39.000 -0.031 0.000 1.155 1142 F HN 0.312 nan 8.300 nan 0.000 0.461 1143 M N 4.015 123.683 119.600 0.112 0.000 2.134 1143 M HA 0.326 4.806 4.480 -0.000 0.000 0.310 1143 M C -1.022 175.320 176.300 0.071 0.000 0.966 1143 M CA -0.520 54.813 55.300 0.056 0.000 0.922 1143 M CB 0.877 33.484 32.600 0.013 0.000 1.537 1143 M HN 0.385 nan 8.290 nan 0.000 0.424 1144 D N 3.421 123.853 120.400 0.054 0.000 2.425 1144 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 1144 D C 0.630 176.958 176.300 0.047 0.000 1.147 1144 D CA 0.141 54.170 54.000 0.048 0.000 0.879 1144 D CB 1.215 42.031 40.800 0.027 0.000 1.179 1144 D HN 0.524 nan 8.370 nan 0.000 0.456 1145 V N 3.392 123.343 119.914 0.060 0.000 2.331 1145 V HA -0.129 3.991 4.120 -0.000 0.000 0.242 1145 V C 1.085 177.212 176.094 0.056 0.000 1.034 1145 V CA 1.116 63.453 62.300 0.062 0.000 1.027 1145 V CB -0.457 31.416 31.823 0.084 0.000 0.667 1145 V HN 0.659 nan 8.190 nan 0.000 0.457 1146 Q N 1.295 121.137 119.800 0.070 0.000 2.490 1146 Q HA 0.454 4.794 4.340 -0.000 0.000 0.226 1146 Q C -0.784 175.239 176.000 0.039 0.000 1.132 1146 Q CA 0.252 56.096 55.803 0.067 0.000 0.928 1146 Q CB 0.713 29.521 28.738 0.118 0.000 1.299 1146 Q HN 0.498 nan 8.270 nan 0.000 0.528 1147 M N 3.161 122.775 119.600 0.024 0.000 2.591 1147 M HA 0.534 5.014 4.480 -0.000 0.000 0.306 1147 M C -2.405 173.898 176.300 0.004 0.000 1.190 1147 M CA -2.091 53.215 55.300 0.009 0.000 0.889 1147 M CB 2.584 35.186 32.600 0.003 0.000 1.728 1147 M HN 0.268 nan 8.290 nan 0.000 0.458 1148 P HA 0.363 nan 4.420 nan 0.000 0.276 1148 P C 0.224 177.519 177.300 -0.008 0.000 1.244 1148 P CA 0.255 63.352 63.100 -0.005 0.000 0.801 1148 P CB 0.921 32.617 31.700 -0.007 0.000 1.006 1149 K N -0.177 120.217 120.400 -0.010 0.000 11.112 1149 K HA -0.207 4.113 4.320 -0.000 0.000 0.520 1149 K C 0.491 177.081 176.600 -0.017 0.000 0.409 1149 K CA 1.982 58.260 56.287 -0.015 0.000 1.888 1149 K CB -2.707 29.784 32.500 -0.015 0.000 0.791 1149 K HN 0.428 nan 8.250 nan 0.000 1.246 1150 V N 3.679 123.584 119.914 -0.016 0.000 2.313 1150 V HA 0.454 4.574 4.120 -0.000 0.000 0.278 1150 V C -0.036 176.053 176.094 -0.008 0.000 1.017 1150 V CA -0.280 62.009 62.300 -0.018 0.000 0.823 1150 V CB 0.791 32.600 31.823 -0.024 0.000 1.010 1150 V HN 0.888 nan 8.190 nan 0.000 0.443 1151 D N 4.009 124.406 120.400 -0.005 0.000 2.414 1151 D HA 0.202 4.842 4.640 -0.000 0.000 0.251 1151 D C 1.526 177.830 176.300 0.008 0.000 1.252 1151 D CA 0.184 54.187 54.000 0.004 0.000 0.999 1151 D CB 1.048 41.851 40.800 0.006 0.000 1.093 1151 D HN 0.384 nan 8.370 nan 0.000 0.515 1152 G N -0.875 107.935 108.800 0.016 0.000 2.443 1152 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 1152 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 1152 G C 1.569 176.479 174.900 0.016 0.000 1.131 1152 G CA 0.621 45.732 45.100 0.018 0.000 0.775 1152 G HN 0.458 nan 8.290 nan 0.000 0.547 1153 L N -0.209 121.022 121.223 0.013 0.000 1.988 1153 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 1153 L C 2.731 179.604 176.870 0.006 0.000 1.071 1153 L CA 0.680 55.525 54.840 0.009 0.000 0.744 1153 L CB -0.707 41.354 42.059 0.004 0.000 0.893 1153 L HN 0.118 nan 8.230 nan 0.000 0.433 1154 L N -0.491 120.731 121.223 -0.001 0.000 2.046 1154 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 1154 L C 2.863 179.732 176.870 -0.002 0.000 1.077 1154 L CA 1.625 56.459 54.840 -0.010 0.000 0.747 1154 L CB -0.154 41.891 42.059 -0.023 0.000 0.896 1154 L HN 0.330 nan 8.230 nan 0.000 0.432 1155 S N -0.973 114.732 115.700 0.008 0.000 2.353 1155 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 1155 S C 1.871 176.503 174.600 0.053 0.000 1.035 1155 S CA 2.188 60.408 58.200 0.034 0.000 1.025 1155 S CB -0.240 62.978 63.200 0.030 0.000 0.902 1155 S HN 0.549 nan 8.310 nan 0.000 0.440 1156 T N 1.603 116.175 114.554 0.031 0.000 2.635 1156 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 1156 T C 1.893 176.627 174.700 0.057 0.000 1.040 1156 T CA 1.825 63.946 62.100 0.035 0.000 1.156 1156 T CB -0.358 68.525 68.868 0.025 0.000 0.863 1156 T HN 0.462 nan 8.240 nan 0.000 0.430 1157 K N 0.290 120.715 120.400 0.042 0.000 2.057 1157 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 1157 K C 2.413 179.051 176.600 0.064 0.000 1.049 1157 K CA 1.247 57.560 56.287 0.043 0.000 0.931 1157 K CB -0.176 32.335 32.500 0.019 0.000 0.714 1157 K HN 0.312 nan 8.250 nan 0.000 0.440 1158 M N 0.284 119.921 119.600 0.061 0.000 2.117 1158 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 1158 M C 2.129 178.600 176.300 0.285 0.000 1.065 1158 M CA 1.553 56.906 55.300 0.088 0.000 1.114 1158 M CB -0.284 32.283 32.600 -0.055 0.000 1.361 1158 M HN 0.171 nan 8.290 nan 0.000 0.408 1159 I N -0.345 120.392 120.570 0.277 0.000 2.142 1159 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 1159 I C 2.688 178.904 176.117 0.166 0.000 1.078 1159 I CA 1.392 62.811 61.300 0.199 0.000 1.343 1159 I CB -0.390 37.630 38.000 0.034 0.000 1.046 1159 I HN 0.272 nan 8.210 nan 0.000 0.405 1160 R N 0.178 120.768 120.500 0.150 0.000 2.066 1160 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 1160 R C 2.438 178.806 176.300 0.114 0.000 1.131 1160 R CA 0.974 57.160 56.100 0.145 0.000 0.955 1160 R CB -0.304 30.060 30.300 0.108 0.000 0.851 1160 R HN 0.316 nan 8.270 nan 0.000 0.432 1161 R N 0.547 121.108 120.500 0.102 0.000 2.062 1161 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 1161 R C 1.746 178.103 176.300 0.095 0.000 1.125 1161 R CA 1.287 57.435 56.100 0.080 0.000 0.966 1161 R CB -0.591 29.744 30.300 0.057 0.000 0.861 1161 R HN 0.232 nan 8.270 nan 0.000 0.433 1162 D N -0.218 120.267 120.400 0.142 0.000 2.194 1162 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 1162 D C 1.109 177.498 176.300 0.149 0.000 0.964 1162 D CA 0.607 54.707 54.000 0.167 0.000 0.846 1162 D CB 0.312 41.282 40.800 0.284 0.000 0.962 1162 D HN -0.027 nan 8.370 nan 0.000 0.490 1163 L N -0.839 120.468 121.223 0.139 0.000 2.638 1163 L HA 0.400 4.740 4.340 -0.000 0.000 0.232 1163 L C 1.735 178.658 176.870 0.088 0.000 1.099 1163 L CA 0.712 55.598 54.840 0.077 0.000 0.883 1163 L CB -0.032 42.028 42.059 0.001 0.000 1.136 1163 L HN 0.215 nan 8.230 nan 0.000 0.492 1164 G N -0.626 108.233 108.800 0.099 0.000 2.168 1164 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.257 1164 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.257 1164 G C 0.270 175.227 174.900 0.095 0.000 0.997 1164 G CA 0.364 45.510 45.100 0.077 0.000 0.708 1164 G HN 0.350 nan 8.290 nan 0.000 0.520 1165 Y N 1.818 122.121 120.300 0.006 0.000 2.496 1165 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 1165 Y C 1.762 177.661 175.900 -0.001 0.000 1.080 1165 Y CA 1.165 59.267 58.100 0.003 0.000 1.355 1165 Y CB 0.928 39.394 38.460 0.009 0.000 1.193 1165 Y HN 0.270 nan 8.280 nan 0.000 0.523 1166 T N 0.009 114.367 114.554 -0.326 0.000 3.044 1166 T HA 0.257 4.607 4.350 -0.000 0.000 0.260 1166 T C 0.497 174.977 174.700 -0.366 0.000 1.019 1166 T CA -0.232 61.721 62.100 -0.244 0.000 0.921 1166 T CB -0.040 68.735 68.868 -0.156 0.000 1.053 1166 T HN 0.408 nan 8.240 nan 0.000 0.533 1167 S N 3.164 118.388 115.700 -0.793 0.000 2.624 1167 S HA 0.454 4.924 4.470 -0.000 0.000 0.263 1167 S C -2.539 171.937 174.600 -0.207 0.000 1.287 1167 S CA -0.913 56.959 58.200 -0.547 0.000 0.990 1167 S CB 0.554 63.362 63.200 -0.653 0.000 0.950 1167 S HN 0.213 nan 8.310 nan 0.000 0.561 1168 P HA 0.278 nan 4.420 nan 0.000 0.271 1168 P C -1.023 176.254 177.300 -0.038 0.000 1.220 1168 P CA 0.206 63.239 63.100 -0.113 0.000 0.768 1168 P CB 0.151 31.748 31.700 -0.173 0.000 0.848 1169 I N 3.280 123.813 120.570 -0.061 0.000 2.410 1169 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 1169 I C -0.472 175.579 176.117 -0.111 0.000 1.009 1169 I CA -0.962 60.296 61.300 -0.070 0.000 1.111 1169 I CB 1.844 39.847 38.000 0.006 0.000 1.262 1169 I HN -0.047 nan 8.210 nan 0.000 0.443 1170 V N 5.779 125.595 119.914 -0.164 0.000 2.370 1170 V HA 0.484 4.604 4.120 -0.000 0.000 0.283 1170 V C 0.657 176.792 176.094 0.068 0.000 1.023 1170 V CA -0.639 61.625 62.300 -0.060 0.000 0.857 1170 V CB 1.553 33.312 31.823 -0.106 0.000 0.985 1170 V HN 0.832 nan 8.190 nan 0.000 0.443 1171 A N 6.345 129.237 122.820 0.120 0.000 2.477 1171 A HA 0.581 4.901 4.320 -0.000 0.000 0.246 1171 A C -0.262 177.436 177.584 0.191 0.000 1.078 1171 A CA -0.101 52.023 52.037 0.145 0.000 0.770 1171 A CB 0.008 19.098 19.000 0.150 0.000 1.011 1171 A HN 0.822 nan 8.150 nan 0.000 0.494 1172 L N 2.735 124.049 121.223 0.153 0.000 2.262 1172 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 1172 L C 0.390 177.325 176.870 0.108 0.000 1.035 1172 L CA -0.145 54.775 54.840 0.133 0.000 0.820 1172 L CB 1.239 43.357 42.059 0.099 0.000 1.204 1172 L HN 0.765 nan 8.230 nan 0.000 0.424 1173 T N 1.084 115.710 114.554 0.119 0.000 2.906 1173 T HA 0.596 4.946 4.350 -0.000 0.000 0.295 1173 T C 0.557 175.260 174.700 0.005 0.000 1.061 1173 T CA 0.103 62.255 62.100 0.086 0.000 1.000 1173 T CB 1.979 70.918 68.868 0.118 0.000 1.103 1173 T HN 0.580 nan 8.240 nan 0.000 0.486 1174 A N 2.795 125.547 122.820 -0.113 0.000 2.147 1174 A HA 0.416 4.736 4.320 -0.000 0.000 0.211 1174 A C -0.009 177.228 177.584 -0.578 0.000 1.160 1174 A CA 0.291 52.093 52.037 -0.393 0.000 0.781 1174 A CB -0.072 18.554 19.000 -0.623 0.000 0.842 1174 A HN 0.635 nan 8.150 nan 0.000 0.475 1175 F N -0.473 119.478 119.950 0.001 0.000 2.359 1175 F HA 0.546 5.073 4.527 -0.000 0.000 0.370 1175 F C 0.956 176.720 175.800 -0.060 0.000 1.077 1175 F CA -0.455 57.532 58.000 -0.022 0.000 1.136 1175 F CB 1.237 40.220 39.000 -0.027 0.000 1.387 1175 F HN 0.080 nan 8.300 nan 0.000 0.468 1176 A N 1.045 123.892 122.820 0.045 0.000 2.327 1176 A HA 0.284 4.604 4.320 -0.000 0.000 0.228 1176 A C 0.884 178.398 177.584 -0.117 0.000 1.275 1176 A CA 0.349 52.323 52.037 -0.106 0.000 0.875 1176 A CB -1.584 17.393 19.000 -0.037 0.000 0.925 1176 A HN 0.725 nan 8.150 nan 0.000 0.493 1177 D N -0.753 119.641 120.400 -0.010 0.000 2.488 1177 D HA 0.337 4.977 4.640 -0.000 0.000 0.238 1177 D C 0.991 177.242 176.300 -0.081 0.000 1.138 1177 D CA 0.504 54.493 54.000 -0.019 0.000 0.873 1177 D CB -0.347 40.464 40.800 0.019 0.000 1.183 1177 D HN 0.617 nan 8.370 nan 0.000 0.458 1178 D N 0.035 120.391 120.400 -0.075 0.000 2.172 1178 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 1178 D C 2.599 178.854 176.300 -0.076 0.000 0.999 1178 D CA 3.023 56.972 54.000 -0.086 0.000 0.856 1178 D CB -0.887 39.885 40.800 -0.047 0.000 0.934 1178 D HN 0.889 nan 8.370 nan 0.000 0.453 1179 S N 0.162 115.828 115.700 -0.057 0.000 2.353 1179 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 1179 S C 2.377 176.941 174.600 -0.060 0.000 1.035 1179 S CA 2.742 60.910 58.200 -0.053 0.000 1.025 1179 S CB -1.427 61.743 63.200 -0.050 0.000 0.902 1179 S HN 0.956 nan 8.310 nan 0.000 0.440 1180 N N 1.010 119.672 118.700 -0.063 0.000 2.120 1180 N HA 0.084 4.824 4.740 -0.000 0.000 0.188 1180 N C 2.302 177.770 175.510 -0.070 0.000 1.024 1180 N CA 2.987 56.005 53.050 -0.053 0.000 0.852 1180 N CB -1.573 36.905 38.487 -0.015 0.000 1.003 1180 N HN 1.071 nan 8.380 nan 0.000 0.424 1181 I N 0.645 121.139 120.570 -0.128 0.000 2.185 1181 I HA -0.074 4.096 4.170 -0.000 0.000 0.246 1181 I C 2.894 178.959 176.117 -0.087 0.000 1.088 1181 I CA 3.273 64.463 61.300 -0.182 0.000 1.347 1181 I CB -2.022 35.801 38.000 -0.295 0.000 1.041 1181 I HN 0.893 nan 8.210 nan 0.000 0.415 1182 K N -0.023 120.339 120.400 -0.063 0.000 2.103 1182 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 1182 K C 2.087 178.671 176.600 -0.025 0.000 1.052 1182 K CA 1.410 57.677 56.287 -0.034 0.000 0.945 1182 K CB -0.973 31.509 32.500 -0.030 0.000 0.722 1182 K HN 0.868 nan 8.250 nan 0.000 0.443 1183 E N -0.269 119.913 120.200 -0.030 0.000 2.204 1183 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 1183 E C 1.934 178.527 176.600 -0.012 0.000 0.990 1183 E CA 1.297 57.683 56.400 -0.022 0.000 0.821 1183 E CB -0.375 29.308 29.700 -0.029 0.000 0.750 1183 E HN 0.623 nan 8.360 nan 0.000 0.477 1184 C N 0.251 119.545 119.300 -0.009 0.000 2.466 1184 C HA 0.010 4.470 4.460 -0.000 0.000 0.278 1184 C C 2.547 177.541 174.990 0.007 0.000 1.288 1184 C CA 0.136 59.158 59.018 0.007 0.000 1.722 1184 C CB -0.895 26.858 27.740 0.021 0.000 2.017 1184 C HN 0.468 nan 8.230 nan 0.000 0.488 1185 L N 1.343 122.568 121.223 0.003 0.000 2.079 1185 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 1185 L C 3.016 179.885 176.870 -0.002 0.000 1.081 1185 L CA 2.213 57.054 54.840 0.002 0.000 0.752 1185 L CB -1.067 40.993 42.059 0.003 0.000 0.896 1185 L HN 0.525 nan 8.230 nan 0.000 0.433 1186 E N 0.118 120.316 120.200 -0.004 0.000 2.204 1186 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 1186 E C 2.205 178.805 176.600 -0.000 0.000 0.989 1186 E CA 1.331 57.729 56.400 -0.004 0.000 0.824 1186 E CB -0.670 29.026 29.700 -0.007 0.000 0.756 1186 E HN 0.650 nan 8.360 nan 0.000 0.477 1187 S N -1.914 113.787 115.700 0.002 0.000 2.562 1187 S HA 0.375 4.845 4.470 -0.000 0.000 0.221 1187 S C 1.886 176.493 174.600 0.012 0.000 0.975 1187 S CA 1.114 59.318 58.200 0.006 0.000 0.918 1187 S CB 0.183 63.387 63.200 0.007 0.000 0.772 1187 S HN 1.614 nan 8.310 nan 0.000 0.531 1188 G N 0.584 109.388 108.800 0.008 0.000 2.175 1188 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.182 1188 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.182 1188 G C -0.036 174.866 174.900 0.003 0.000 1.003 1188 G CA -0.102 45.004 45.100 0.010 0.000 0.666 1188 G HN 0.453 nan 8.290 nan 0.000 0.506 1189 M N 1.168 120.767 119.600 -0.000 0.000 2.255 1189 M HA 0.346 4.826 4.480 -0.000 0.000 0.336 1189 M C 1.110 177.386 176.300 -0.039 0.000 1.135 1189 M CA 0.046 55.339 55.300 -0.011 0.000 1.145 1189 M CB 0.628 33.235 32.600 0.012 0.000 1.473 1189 M HN 0.330 nan 8.290 nan 0.000 0.462 1190 N N -0.046 118.597 118.700 -0.094 0.000 2.241 1190 N HA 0.299 5.039 4.740 -0.000 0.000 0.238 1190 N C -0.214 175.168 175.510 -0.212 0.000 1.244 1190 N CA -0.204 52.746 53.050 -0.167 0.000 0.880 1190 N CB 1.407 39.734 38.487 -0.267 0.000 1.179 1190 N HN 0.807 nan 8.380 nan 0.000 0.513 1191 G N 0.662 109.427 108.800 -0.059 0.000 2.466 1191 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 1191 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 1191 G C -2.111 172.917 174.900 0.213 0.000 1.460 1191 G CA -0.926 44.214 45.100 0.066 0.000 0.791 1191 G HN 0.212 nan 8.290 nan 0.000 0.505 1192 F N -1.004 118.998 119.950 0.085 0.000 2.613 1192 F HA 0.882 5.409 4.527 -0.000 0.000 0.310 1192 F C -1.740 174.126 175.800 0.111 0.000 1.085 1192 F CA -1.557 56.496 58.000 0.087 0.000 0.945 1192 F CB 1.715 40.754 39.000 0.066 0.000 1.298 1192 F HN 0.454 nan 8.300 nan 0.000 0.455 1193 L N 3.226 124.539 121.223 0.149 0.000 2.381 1193 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 1193 L C -0.410 176.583 176.870 0.205 0.000 0.988 1193 L CA -0.959 53.919 54.840 0.063 0.000 0.824 1193 L CB 2.482 44.585 42.059 0.074 0.000 1.263 1193 L HN 0.920 nan 8.230 nan 0.000 0.410 1194 S N 1.853 117.673 115.700 0.200 0.000 2.562 1194 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 1194 S C -0.374 174.264 174.600 0.062 0.000 1.281 1194 S CA -0.962 57.340 58.200 0.170 0.000 1.045 1194 S CB 1.336 64.645 63.200 0.183 0.000 0.962 1194 S HN 0.462 nan 8.310 nan 0.000 0.503 1195 K N 2.208 122.620 120.400 0.019 0.000 2.174 1195 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 1195 K C -2.322 174.257 176.600 -0.035 0.000 1.015 1195 K CA -1.710 54.565 56.287 -0.019 0.000 0.933 1195 K CB 0.213 32.687 32.500 -0.043 0.000 1.025 1195 K HN 0.525 nan 8.250 nan 0.000 0.463 1196 P HA 0.102 nan 4.420 nan 0.000 0.276 1196 P C -0.354 176.932 177.300 -0.023 0.000 1.235 1196 P CA -0.442 62.641 63.100 -0.029 0.000 0.772 1196 P CB 0.414 32.097 31.700 -0.029 0.000 0.871 1197 I N 1.347 121.899 120.570 -0.030 0.000 2.826 1197 I HA 0.014 4.184 4.170 -0.000 0.000 0.295 1197 I C 1.304 177.397 176.117 -0.041 0.000 1.213 1197 I CA 0.218 61.495 61.300 -0.039 0.000 1.436 1197 I CB -1.278 36.680 38.000 -0.069 0.000 1.348 1197 I HN 0.471 nan 8.210 nan 0.000 0.570 1198 K N 6.137 126.514 120.400 -0.037 0.000 2.235 1198 K HA 0.309 4.629 4.320 -0.000 0.000 0.266 1198 K C 0.990 177.562 176.600 -0.047 0.000 0.980 1198 K CA -0.636 55.629 56.287 -0.036 0.000 0.849 1198 K CB 0.756 33.241 32.500 -0.024 0.000 1.098 1198 K HN 0.673 nan 8.250 nan 0.000 0.445 1199 R N 2.007 122.480 120.500 -0.045 0.000 2.096 1199 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 1199 R C -0.794 175.481 176.300 -0.042 0.000 1.139 1199 R CA 2.494 58.564 56.100 -0.049 0.000 0.952 1199 R CB -0.718 29.559 30.300 -0.038 0.000 0.854 1199 R HN 0.624 nan 8.270 nan 0.000 0.436 1200 P HA -0.162 nan 4.420 nan 0.000 0.216 1200 P C 0.463 177.739 177.300 -0.039 0.000 1.150 1200 P CA 1.318 64.401 63.100 -0.027 0.000 0.837 1200 P CB 0.024 31.712 31.700 -0.021 0.000 0.786 1201 K N -0.402 119.970 120.400 -0.047 0.000 2.097 1201 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 1201 K C 1.978 178.541 176.600 -0.062 0.000 1.050 1201 K CA 0.728 56.977 56.287 -0.063 0.000 0.938 1201 K CB -1.287 31.171 32.500 -0.070 0.000 0.718 1201 K HN 0.195 nan 8.250 nan 0.000 0.442 1202 L N 1.824 123.010 121.223 -0.061 0.000 2.046 1202 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 1202 L C 2.485 179.316 176.870 -0.065 0.000 1.077 1202 L CA 2.450 57.252 54.840 -0.065 0.000 0.747 1202 L CB -0.782 41.202 42.059 -0.125 0.000 0.896 1202 L HN 0.132 nan 8.230 nan 0.000 0.432 1203 K N -0.699 119.664 120.400 -0.062 0.000 2.097 1203 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 1203 K C 1.885 178.448 176.600 -0.060 0.000 1.049 1203 K CA 1.951 58.207 56.287 -0.052 0.000 0.933 1203 K CB -1.690 30.813 32.500 0.006 0.000 0.717 1203 K HN 0.501 nan 8.250 nan 0.000 0.442 1204 T N 1.144 115.661 114.554 -0.063 0.000 2.708 1204 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 1204 T C 1.905 176.511 174.700 -0.156 0.000 1.037 1204 T CA 1.219 63.263 62.100 -0.093 0.000 1.146 1204 T CB -0.205 68.609 68.868 -0.091 0.000 0.865 1204 T HN 0.327 nan 8.240 nan 0.000 0.435 1205 I N 1.035 121.539 120.570 -0.110 0.000 2.208 1205 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 1205 I C 2.352 178.411 176.117 -0.097 0.000 1.097 1205 I CA 1.424 62.683 61.300 -0.068 0.000 1.363 1205 I CB -0.974 37.103 38.000 0.129 0.000 1.051 1205 I HN 0.289 nan 8.210 nan 0.000 0.413 1206 L N -0.086 121.060 121.223 -0.129 0.000 2.017 1206 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 1206 L C 2.563 179.303 176.870 -0.217 0.000 1.073 1206 L CA 1.586 56.245 54.840 -0.302 0.000 0.745 1206 L CB -0.887 40.703 42.059 -0.782 0.000 0.894 1206 L HN 0.213 nan 8.230 nan 0.000 0.432 1207 T N -0.848 113.648 114.554 -0.096 0.000 2.746 1207 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 1207 T C 1.760 176.424 174.700 -0.060 0.000 1.039 1207 T CA 1.382 63.535 62.100 0.088 0.000 1.142 1207 T CB -0.111 68.798 68.868 0.068 0.000 0.866 1207 T HN 0.377 nan 8.240 nan 0.000 0.444 1208 E N -0.218 119.811 120.200 -0.285 0.000 2.072 1208 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 1208 E C 1.352 177.679 176.600 -0.455 0.000 0.982 1208 E CA 1.034 57.108 56.400 -0.544 0.000 0.803 1208 E CB -0.028 28.975 29.700 -1.163 0.000 0.755 1208 E HN 0.579 nan 8.360 nan 0.000 0.453 1209 F N -1.319 118.630 119.950 -0.002 0.000 2.746 1209 F HA 0.224 4.751 4.527 0.000 0.000 0.313 1209 F C 0.808 176.600 175.800 -0.013 0.000 1.095 1209 F CA -0.835 57.155 58.000 -0.017 0.000 1.224 1209 F CB 0.898 39.870 39.000 -0.046 0.000 1.060 1209 F HN -0.047 nan 8.300 nan 0.000 0.584 1210 C N 3.226 122.609 119.300 0.139 0.000 2.289 1210 C HA 0.748 5.208 4.460 -0.000 0.000 0.340 1210 C C 1.037 176.114 174.990 0.144 0.000 1.152 1210 C CA -1.069 58.019 59.018 0.115 0.000 1.650 1210 C CB -1.760 26.010 27.740 0.050 0.000 2.203 1210 C HN 0.343 nan 8.230 nan 0.000 0.511 1211 A N 5.015 127.903 122.820 0.113 0.000 2.531 1211 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 1211 A C 1.397 179.050 177.584 0.114 0.000 1.062 1211 A CA 0.810 52.904 52.037 0.096 0.000 0.760 1211 A CB -0.100 18.935 19.000 0.059 0.000 0.995 1211 A HN 2.610 nan 8.150 nan 0.000 0.501 1212 A N 0.304 123.181 122.820 0.096 0.000 3.601 1212 A HA -0.230 4.090 4.320 -0.000 0.000 0.266 1212 A C 0.425 178.077 177.584 0.114 0.000 1.077 1212 A CA 1.253 53.340 52.037 0.082 0.000 1.228 1212 A CB -2.683 16.360 19.000 0.071 0.000 1.099 1212 A HN 2.226 nan 8.150 nan 0.000 0.916 1213 Y N 1.529 121.849 120.300 0.033 0.000 2.632 1213 Y HA 0.427 4.977 4.550 -0.000 0.000 0.329 1213 Y C 0.938 176.850 175.900 0.020 0.000 1.174 1213 Y CA 1.415 59.536 58.100 0.034 0.000 1.469 1213 Y CB -0.279 38.206 38.460 0.042 0.000 1.242 1213 Y HN 1.252 nan 8.280 nan 0.000 0.540 1214 Q N 0.000 119.478 119.800 -0.536 0.000 2.315 1214 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1214 Q CA 0.000 55.498 55.803 -0.508 0.000 1.022 1214 Q CB 0.000 nan 28.738 nan 0.000 1.108 1214 Q HN 0.000 nan 8.270 nan 0.000 0.481