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 2ast_1_A DATA FIRST_RESID 1002 DATA SEQUENCE ASIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDPVPL PNVNAAILKK DATA SEQUENCE VIQWCTHHKD DPPXXXXXXX XXXXXXXXXX TDDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQWC 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 1002 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.591 177.584 0.011 0.000 1.274 1002 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1002 A CB 0.000 19.003 19.000 0.004 0.000 0.831 1003 S N 0.145 115.854 115.700 0.015 0.000 2.536 1003 S HA 0.801 5.271 4.470 0.000 0.000 0.298 1003 S C -1.153 173.463 174.600 0.026 0.000 1.083 1003 S CA -0.368 57.846 58.200 0.023 0.000 0.995 1003 S CB 1.194 64.409 63.200 0.023 0.000 1.058 1003 S HN 0.798 nan 8.310 nan 0.000 0.488 1004 I N 2.482 123.073 120.570 0.036 0.000 2.913 1004 I HA 0.489 4.660 4.170 0.000 0.000 0.302 1004 I C -1.524 174.628 176.117 0.058 0.000 1.246 1004 I CA -0.747 60.577 61.300 0.040 0.000 1.010 1004 I CB 2.299 40.319 38.000 0.034 0.000 1.259 1004 I HN 0.718 nan 8.210 nan 0.000 0.434 1005 K N 6.700 127.136 120.400 0.059 0.000 2.221 1005 K HA 0.702 5.022 4.320 0.000 0.000 0.258 1005 K C -1.462 175.194 176.600 0.094 0.000 0.944 1005 K CA -0.688 55.647 56.287 0.080 0.000 0.823 1005 K CB 2.429 34.965 32.500 0.060 0.000 1.113 1005 K HN 0.407 nan 8.250 nan 0.000 0.431 1006 L N 2.250 123.560 121.223 0.144 0.000 2.385 1006 L HA 0.402 4.743 4.340 0.000 0.000 0.273 1006 L C -0.558 176.441 176.870 0.215 0.000 0.990 1006 L CA -0.858 54.075 54.840 0.154 0.000 0.821 1006 L CB 2.022 44.166 42.059 0.141 0.000 1.279 1006 L HN 0.546 nan 8.230 nan 0.000 0.412 1007 Q N 2.134 122.033 119.800 0.164 0.000 2.307 1007 Q HA 0.433 4.773 4.340 0.000 0.000 0.262 1007 Q C -0.154 175.953 176.000 0.179 0.000 0.961 1007 Q CA -0.543 55.360 55.803 0.167 0.000 0.882 1007 Q CB 1.784 30.582 28.738 0.100 0.000 1.264 1007 Q HN 0.794 nan 8.270 nan 0.000 0.446 1008 S N 1.856 117.697 115.700 0.234 0.000 2.626 1008 S HA 0.077 4.548 4.470 0.000 0.000 0.257 1008 S C 1.202 175.873 174.600 0.118 0.000 1.288 1008 S CA 0.019 58.332 58.200 0.188 0.000 0.980 1008 S CB 1.083 64.439 63.200 0.259 0.000 0.975 1008 S HN 0.821 nan 8.310 nan 0.000 0.577 1009 S N 0.591 116.339 115.700 0.080 0.000 2.382 1009 S HA -0.177 4.293 4.470 0.000 0.000 0.228 1009 S C 0.992 175.618 174.600 0.044 0.000 1.027 1009 S CA 1.195 59.420 58.200 0.041 0.000 0.991 1009 S CB -1.063 62.140 63.200 0.004 0.000 0.823 1009 S HN 0.893 nan 8.310 nan 0.000 0.469 1010 D N 0.128 120.562 120.400 0.058 0.000 2.328 1010 D HA 0.363 5.003 4.640 0.000 0.000 0.226 1010 D C 1.372 177.701 176.300 0.049 0.000 1.066 1010 D CA 0.562 54.591 54.000 0.049 0.000 0.861 1010 D CB -0.352 40.478 40.800 0.050 0.000 0.912 1010 D HN 0.628 nan 8.370 nan 0.000 0.521 1011 G N -0.133 108.704 108.800 0.061 0.000 2.238 1011 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 1011 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 1011 G C 0.032 174.952 174.900 0.033 0.000 0.996 1011 G CA -0.323 44.803 45.100 0.044 0.000 0.632 1011 G HN 0.373 nan 8.290 nan 0.000 0.503 1012 E N 0.485 120.709 120.200 0.041 0.000 2.413 1012 E HA 0.414 4.764 4.350 0.000 0.000 0.263 1012 E C 0.052 176.604 176.600 -0.079 0.000 1.015 1012 E CA 0.279 56.639 56.400 -0.066 0.000 0.916 1012 E CB 1.069 30.706 29.700 -0.105 0.000 0.947 1012 E HN 0.436 nan 8.360 nan 0.000 0.440 1013 I N 3.256 123.684 120.570 -0.236 0.000 2.404 1013 I HA 0.288 4.458 4.170 0.000 0.000 0.293 1013 I C -0.668 175.264 176.117 -0.308 0.000 0.992 1013 I CA -0.574 60.654 61.300 -0.121 0.000 1.149 1013 I CB 0.711 38.680 38.000 -0.051 0.000 1.315 1013 I HN 0.304 nan 8.210 nan 0.000 0.446 1014 F N 3.852 123.826 119.950 0.039 0.000 2.507 1014 F HA 0.398 4.925 4.527 0.000 0.000 0.325 1014 F C 0.291 176.114 175.800 0.038 0.000 1.116 1014 F CA -0.700 57.325 58.000 0.043 0.000 0.930 1014 F CB 1.636 40.668 39.000 0.053 0.000 1.146 1014 F HN 0.389 nan 8.300 nan 0.000 0.447 1015 E N 3.187 123.499 120.200 0.188 0.000 2.174 1015 E HA 0.623 4.973 4.350 0.000 0.000 0.282 1015 E C -1.347 175.331 176.600 0.129 0.000 0.992 1015 E CA -0.624 55.850 56.400 0.123 0.000 0.803 1015 E CB 1.339 31.082 29.700 0.071 0.000 1.090 1015 E HN 0.538 nan 8.360 nan 0.000 0.396 1016 V N 1.000 120.975 119.914 0.101 0.000 3.078 1016 V HA 0.421 4.541 4.120 0.000 0.000 0.311 1016 V C -0.252 175.873 176.094 0.052 0.000 1.138 1016 V CA -1.227 61.121 62.300 0.080 0.000 1.007 1016 V CB 1.793 33.664 31.823 0.081 0.000 1.045 1016 V HN 0.689 nan 8.190 nan 0.000 0.432 1017 D N 1.042 121.465 120.400 0.038 0.000 2.443 1017 D HA 0.106 4.746 4.640 0.000 0.000 0.239 1017 D C 1.415 177.728 176.300 0.021 0.000 1.136 1017 D CA 0.640 54.653 54.000 0.023 0.000 0.879 1017 D CB 2.145 42.951 40.800 0.010 0.000 1.195 1017 D HN 0.832 nan 8.370 nan 0.000 0.443 1018 V N 1.784 121.707 119.914 0.016 0.000 2.490 1018 V HA -0.172 3.948 4.120 0.000 0.000 0.250 1018 V C 1.977 178.076 176.094 0.009 0.000 1.061 1018 V CA 1.431 63.739 62.300 0.013 0.000 1.064 1018 V CB -0.594 31.235 31.823 0.010 0.000 0.670 1018 V HN 0.428 nan 8.190 nan 0.000 0.461 1019 E N 0.609 120.812 120.200 0.004 0.000 2.112 1019 E HA 0.070 4.420 4.350 0.000 0.000 0.190 1019 E C 1.935 178.538 176.600 0.005 0.000 0.979 1019 E CA 1.177 57.577 56.400 -0.000 0.000 0.814 1019 E CB -0.338 29.356 29.700 -0.009 0.000 0.762 1019 E HN 0.703 nan 8.360 nan 0.000 0.460 1020 I N 0.079 120.654 120.570 0.008 0.000 2.252 1020 I HA -0.221 3.949 4.170 0.000 0.000 0.245 1020 I C 2.156 178.294 176.117 0.035 0.000 1.102 1020 I CA 1.077 62.388 61.300 0.019 0.000 1.385 1020 I CB -0.268 37.742 38.000 0.018 0.000 1.064 1020 I HN 0.102 nan 8.210 nan 0.000 0.414 1021 A N 0.332 123.169 122.820 0.028 0.000 2.121 1021 A HA -0.183 4.137 4.320 0.000 0.000 0.218 1021 A C 2.344 179.936 177.584 0.013 0.000 1.154 1021 A CA 1.098 53.149 52.037 0.024 0.000 0.679 1021 A CB -0.406 18.608 19.000 0.023 0.000 0.795 1021 A HN 0.252 nan 8.150 nan 0.000 0.458 1022 K N 0.230 120.637 120.400 0.013 0.000 2.211 1022 K HA -0.145 4.175 4.320 0.000 0.000 0.203 1022 K C 1.751 178.358 176.600 0.010 0.000 1.050 1022 K CA 1.442 57.732 56.287 0.006 0.000 0.945 1022 K CB -0.238 32.264 32.500 0.004 0.000 0.732 1022 K HN 0.661 nan 8.250 nan 0.000 0.451 1023 Q N 0.405 120.223 119.800 0.029 0.000 2.297 1023 Q HA -0.077 4.263 4.340 0.000 0.000 0.208 1023 Q C 0.649 176.665 176.000 0.027 0.000 0.981 1023 Q CA 0.711 56.544 55.803 0.051 0.000 0.876 1023 Q CB -0.024 28.780 28.738 0.111 0.000 0.921 1023 Q HN 0.072 nan 8.270 nan 0.000 0.446 1024 S N -0.128 115.573 115.700 0.003 0.000 2.439 1024 S HA 0.152 4.622 4.470 0.000 0.000 0.282 1024 S C 1.037 175.607 174.600 -0.051 0.000 1.170 1024 S CA -0.636 57.540 58.200 -0.039 0.000 1.054 1024 S CB 1.140 64.305 63.200 -0.058 0.000 0.956 1024 S HN 0.065 nan 8.310 nan 0.000 0.490 1025 V N 5.448 125.327 119.914 -0.060 0.000 2.427 1025 V HA -0.112 4.008 4.120 0.000 0.000 0.248 1025 V C 2.555 178.602 176.094 -0.079 0.000 1.051 1025 V CA 2.283 64.549 62.300 -0.056 0.000 1.048 1025 V CB -1.296 30.497 31.823 -0.049 0.000 0.666 1025 V HN 0.892 nan 8.190 nan 0.000 0.456 1026 T N 0.631 115.109 114.554 -0.127 0.000 2.684 1026 T HA -0.155 4.195 4.350 0.000 0.000 0.267 1026 T C 1.840 176.460 174.700 -0.133 0.000 1.036 1026 T CA 1.922 63.918 62.100 -0.173 0.000 1.148 1026 T CB -0.302 68.361 68.868 -0.342 0.000 0.863 1026 T HN 0.364 nan 8.240 nan 0.000 0.436 1027 I N 0.764 121.263 120.570 -0.118 0.000 2.315 1027 I HA -0.136 4.034 4.170 0.000 0.000 0.248 1027 I C 2.642 178.734 176.117 -0.041 0.000 1.117 1027 I CA 1.132 62.391 61.300 -0.069 0.000 1.404 1027 I CB -0.318 37.653 38.000 -0.048 0.000 1.071 1027 I HN 0.187 nan 8.210 nan 0.000 0.419 1028 K N 0.365 120.741 120.400 -0.040 0.000 2.057 1028 K HA -0.225 4.095 4.320 0.000 0.000 0.207 1028 K C 2.147 178.733 176.600 -0.025 0.000 1.049 1028 K CA 1.914 58.185 56.287 -0.026 0.000 0.931 1028 K CB -0.151 32.335 32.500 -0.023 0.000 0.714 1028 K HN 0.143 nan 8.250 nan 0.000 0.440 1029 T N 0.051 114.584 114.554 -0.034 0.000 3.055 1029 T HA 0.066 4.416 4.350 0.000 0.000 0.265 1029 T C 1.516 176.202 174.700 -0.023 0.000 1.111 1029 T CA 0.516 62.599 62.100 -0.028 0.000 1.118 1029 T CB 0.021 68.870 68.868 -0.033 0.000 0.909 1029 T HN 0.210 nan 8.240 nan 0.000 0.501 1030 M N -0.151 119.433 119.600 -0.027 0.000 2.541 1030 M HA 0.279 4.759 4.480 0.000 0.000 0.252 1030 M C 1.509 177.806 176.300 -0.005 0.000 1.125 1030 M CA 0.572 55.863 55.300 -0.015 0.000 1.091 1030 M CB 0.185 32.773 32.600 -0.019 0.000 1.420 1030 M HN 0.222 nan 8.290 nan 0.000 0.486 1031 L N -0.059 121.160 121.223 -0.007 0.000 2.477 1031 L HA -0.059 4.281 4.340 0.000 0.000 0.220 1031 L C 2.389 179.259 176.870 -0.000 0.000 1.106 1031 L CA 0.446 55.286 54.840 -0.001 0.000 0.851 1031 L CB -0.268 41.791 42.059 -0.001 0.000 0.994 1031 L HN 0.350 nan 8.230 nan 0.000 0.462 1032 E N 0.645 120.844 120.200 -0.003 0.000 2.051 1032 E HA -0.098 4.252 4.350 0.000 0.000 0.189 1032 E C 0.068 176.669 176.600 0.001 0.000 0.979 1032 E CA 0.615 57.014 56.400 -0.001 0.000 0.803 1032 E CB -0.242 29.456 29.700 -0.003 0.000 0.761 1032 E HN 0.464 nan 8.360 nan 0.000 0.451 1033 D N 1.225 121.626 120.400 0.001 0.000 2.217 1033 D HA 0.320 4.960 4.640 0.000 0.000 0.248 1033 D C 0.168 176.471 176.300 0.006 0.000 1.008 1033 D CA -0.730 53.272 54.000 0.003 0.000 0.914 1033 D CB 1.935 42.736 40.800 0.003 0.000 1.182 1033 D HN 0.145 nan 8.370 nan 0.000 0.451 1034 L N -0.401 120.826 121.223 0.007 0.000 2.768 1034 L HA -0.095 4.245 4.340 0.000 0.000 0.566 1034 L C 0.361 177.237 176.870 0.011 0.000 1.001 1034 L CA 0.139 54.985 54.840 0.010 0.000 1.287 1034 L CB -1.355 40.711 42.059 0.013 0.000 1.674 1034 L HN 0.819 nan 8.230 nan 0.000 0.827 1035 G N 3.062 111.869 108.800 0.011 0.000 2.601 1035 G HA2 0.797 4.757 3.960 0.000 0.000 0.317 1035 G HA3 0.797 4.757 3.960 0.000 0.000 0.317 1035 G C -0.293 174.615 174.900 0.014 0.000 1.246 1035 G CA -0.475 44.632 45.100 0.011 0.000 1.012 1035 G HN 0.891 nan 8.290 nan 0.000 0.494 1036 M N 0.150 119.758 119.600 0.014 0.000 4.045 1036 M HA -0.143 4.338 4.480 0.000 0.000 0.157 1036 M C -1.047 175.265 176.300 0.019 0.000 1.532 1036 M CA -0.270 55.039 55.300 0.015 0.000 1.097 1036 M CB -0.552 32.056 32.600 0.014 0.000 1.346 1036 M HN 0.633 nan 8.290 nan 0.000 0.192 1037 D N 6.530 126.943 120.400 0.021 0.000 2.354 1037 D HA 0.390 5.031 4.640 0.000 0.000 0.238 1037 D C -1.826 174.491 176.300 0.027 0.000 1.250 1037 D CA -0.167 53.849 54.000 0.027 0.000 0.911 1037 D CB 0.263 41.080 40.800 0.028 0.000 1.163 1037 D HN 0.453 nan 8.370 nan 0.000 0.456 1038 P HA 0.150 nan 4.420 nan 0.000 0.277 1038 P C -0.707 176.624 177.300 0.051 0.000 1.271 1038 P CA -0.537 62.593 63.100 0.050 0.000 0.795 1038 P CB 0.505 32.243 31.700 0.064 0.000 1.101 1039 V N 2.650 122.599 119.914 0.058 0.000 2.439 1039 V HA 0.117 4.237 4.120 0.000 0.000 0.271 1039 V C -1.977 174.161 176.094 0.073 0.000 1.040 1039 V CA -1.097 61.236 62.300 0.055 0.000 1.002 1039 V CB 0.094 31.944 31.823 0.045 0.000 1.000 1039 V HN 0.554 nan 8.190 nan 0.000 0.477 1040 P HA 0.284 nan 4.420 nan 0.000 0.276 1040 P C -0.631 176.740 177.300 0.117 0.000 1.235 1040 P CA -0.049 63.102 63.100 0.086 0.000 0.772 1040 P CB 0.446 32.188 31.700 0.069 0.000 0.871 1041 L N 5.750 127.059 121.223 0.143 0.000 2.495 1041 L HA 0.300 4.640 4.340 0.000 0.000 0.248 1041 L C -1.509 175.450 176.870 0.147 0.000 1.229 1041 L CA -1.620 53.358 54.840 0.230 0.000 0.942 1041 L CB 1.648 43.853 42.059 0.243 0.000 1.242 1041 L HN 0.225 nan 8.230 nan 0.000 0.484 1042 P HA -0.098 nan 4.420 nan 0.000 0.231 1042 P C 0.464 177.673 177.300 -0.151 0.000 1.158 1042 P CA 1.099 64.187 63.100 -0.021 0.000 0.763 1042 P CB 0.348 32.040 31.700 -0.014 0.000 0.805 1043 N N -0.869 117.617 118.700 -0.357 0.000 2.220 1043 N HA 0.092 4.832 4.740 0.000 0.000 0.195 1043 N C -0.134 175.180 175.510 -0.326 0.000 1.123 1043 N CA 0.219 52.925 53.050 -0.575 0.000 0.874 1043 N CB 1.387 39.060 38.487 -1.357 0.000 0.995 1043 N HN 0.036 nan 8.380 nan 0.000 0.498 1044 V N 2.840 122.688 119.914 -0.109 0.000 2.540 1044 V HA 0.248 4.368 4.120 0.000 0.000 0.302 1044 V C 0.161 176.268 176.094 0.022 0.000 1.035 1044 V CA -1.231 61.066 62.300 -0.004 0.000 0.873 1044 V CB 1.891 33.765 31.823 0.084 0.000 0.992 1044 V HN 0.212 nan 8.190 nan 0.000 0.428 1045 N N 3.756 122.468 118.700 0.020 0.000 2.379 1045 N HA 0.372 5.112 4.740 0.000 0.000 0.260 1045 N C 1.155 176.717 175.510 0.085 0.000 1.254 1045 N CA -0.044 53.039 53.050 0.055 0.000 0.958 1045 N CB 1.963 40.477 38.487 0.045 0.000 1.208 1045 N HN 0.567 nan 8.380 nan 0.000 0.532 1046 A N 0.408 123.324 122.820 0.159 0.000 1.933 1046 A HA -0.092 4.228 4.320 0.000 0.000 0.218 1046 A C 2.311 180.012 177.584 0.196 0.000 1.175 1046 A CA 1.962 54.177 52.037 0.297 0.000 0.628 1046 A CB -1.272 17.937 19.000 0.349 0.000 0.814 1046 A HN 0.852 nan 8.150 nan 0.000 0.444 1047 A N 0.030 122.924 122.820 0.123 0.000 1.877 1047 A HA -0.071 4.249 4.320 0.000 0.000 0.216 1047 A C 1.992 179.600 177.584 0.040 0.000 1.186 1047 A CA 1.736 53.823 52.037 0.084 0.000 0.620 1047 A CB -0.465 18.570 19.000 0.058 0.000 0.822 1047 A HN 0.413 nan 8.150 nan 0.000 0.443 1048 I N -0.351 120.231 120.570 0.019 0.000 2.286 1048 I HA -0.130 4.041 4.170 0.000 0.000 0.245 1048 I C 2.456 178.558 176.117 -0.026 0.000 1.104 1048 I CA 0.794 62.094 61.300 0.000 0.000 1.397 1048 I CB -1.355 36.642 38.000 -0.004 0.000 1.072 1048 I HN 0.306 nan 8.210 nan 0.000 0.417 1049 L N 0.809 121.975 121.223 -0.095 0.000 2.083 1049 L HA -0.247 4.093 4.340 0.000 0.000 0.209 1049 L C 2.657 179.323 176.870 -0.340 0.000 1.083 1049 L CA 1.553 56.250 54.840 -0.240 0.000 0.752 1049 L CB -0.300 41.519 42.059 -0.400 0.000 0.899 1049 L HN 0.284 nan 8.230 nan 0.000 0.433 1050 K N -0.200 120.008 120.400 -0.320 0.000 2.063 1050 K HA -0.215 4.105 4.320 0.000 0.000 0.208 1050 K C 2.124 178.765 176.600 0.069 0.000 1.048 1050 K CA 1.224 57.433 56.287 -0.130 0.000 0.928 1050 K CB 0.139 32.697 32.500 0.097 0.000 0.713 1050 K HN 0.166 nan 8.250 nan 0.000 0.442 1051 K N 0.488 120.960 120.400 0.122 0.000 2.026 1051 K HA -0.097 4.223 4.320 0.000 0.000 0.208 1051 K C 2.193 179.056 176.600 0.438 0.000 1.048 1051 K CA 1.078 57.553 56.287 0.313 0.000 0.929 1051 K CB -0.536 32.071 32.500 0.178 0.000 0.713 1051 K HN 0.051 nan 8.250 nan 0.000 0.439 1052 V N 2.004 122.056 119.914 0.230 0.000 2.287 1052 V HA -0.244 3.876 4.120 0.000 0.000 0.248 1052 V C 2.396 178.615 176.094 0.208 0.000 1.053 1052 V CA 1.637 64.050 62.300 0.189 0.000 1.027 1052 V CB -0.422 31.431 31.823 0.050 0.000 0.646 1052 V HN 0.200 nan 8.190 nan 0.000 0.447 1053 I N -0.505 120.130 120.570 0.108 0.000 2.252 1053 I HA -0.285 3.886 4.170 0.000 0.000 0.245 1053 I C 2.640 178.856 176.117 0.164 0.000 1.102 1053 I CA 1.679 63.037 61.300 0.097 0.000 1.385 1053 I CB -0.419 37.585 38.000 0.007 0.000 1.064 1053 I HN 0.384 nan 8.210 nan 0.000 0.414 1054 Q N 0.307 120.243 119.800 0.227 0.000 2.061 1054 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 1054 Q C 2.213 178.365 176.000 0.253 0.000 0.984 1054 Q CA 2.348 58.318 55.803 0.279 0.000 0.846 1054 Q CB -0.300 28.691 28.738 0.421 0.000 0.902 1054 Q HN 0.585 nan 8.270 nan 0.000 0.421 1055 W N 0.464 121.783 121.300 0.032 0.000 2.333 1055 W HA -0.258 4.402 4.660 0.000 0.000 0.316 1055 W C 2.350 178.893 176.519 0.040 0.000 1.215 1055 W CA 1.652 58.933 57.345 -0.108 0.000 1.278 1055 W CB -0.580 28.706 29.460 -0.291 0.000 1.154 1055 W HN 0.243 nan 8.180 nan 0.000 0.486 1056 C N 0.107 119.640 119.300 0.389 0.000 2.419 1056 C HA -0.170 4.290 4.460 0.000 0.000 0.281 1056 C C 2.547 177.532 174.990 -0.008 0.000 1.336 1056 C CA 1.766 60.926 59.018 0.237 0.000 1.770 1056 C CB -1.489 26.402 27.740 0.253 0.000 1.929 1056 C HN 0.415 nan 8.230 nan 0.000 0.509 1057 T N -0.916 113.626 114.554 -0.020 0.000 2.777 1057 T HA -0.194 4.156 4.350 0.000 0.000 0.266 1057 T C 1.609 176.163 174.700 -0.243 0.000 1.040 1057 T CA 1.862 63.910 62.100 -0.087 0.000 1.141 1057 T CB -0.457 68.397 68.868 -0.024 0.000 0.868 1057 T HN 0.715 nan 8.240 nan 0.000 0.444 1058 H N 0.641 119.411 119.070 -0.501 0.000 2.387 1058 H HA -0.052 4.504 4.556 0.000 0.000 0.299 1058 H C 1.233 176.006 175.328 -0.925 0.000 1.090 1058 H CA 1.514 57.025 56.048 -0.895 0.000 1.332 1058 H CB -0.053 28.701 29.762 -1.679 0.000 1.386 1058 H HN 0.448 nan 8.280 nan 0.000 0.516 1059 H N -0.506 118.125 119.070 -0.732 0.000 2.507 1059 H HA 0.125 4.681 4.556 0.000 0.000 0.294 1059 H C 1.599 176.693 175.328 -0.390 0.000 1.064 1059 H CA 0.126 55.783 56.048 -0.652 0.000 1.138 1059 H CB 0.300 29.492 29.762 -0.950 0.000 1.515 1059 H HN 0.511 nan 8.280 nan 0.000 0.547 1060 K N -0.330 119.917 120.400 -0.255 0.000 2.211 1060 K HA -0.077 4.243 4.320 0.000 0.000 0.203 1060 K C 0.260 176.781 176.600 -0.133 0.000 1.050 1060 K CA 1.543 57.741 56.287 -0.149 0.000 0.945 1060 K CB 0.361 32.782 32.500 -0.132 0.000 0.732 1060 K HN 0.124 nan 8.250 nan 0.000 0.451 1061 D N 1.020 121.311 120.400 -0.183 0.000 2.395 1061 D HA 0.061 4.701 4.640 0.000 0.000 0.213 1061 D C -0.710 175.513 176.300 -0.129 0.000 1.110 1061 D CA 0.012 53.924 54.000 -0.146 0.000 0.835 1061 D CB 0.239 40.939 40.800 -0.167 0.000 0.965 1061 D HN 0.213 nan 8.370 nan 0.000 0.505 1062 D N 1.442 121.766 120.400 -0.128 0.000 2.390 1062 D HA 0.086 4.726 4.640 0.000 0.000 0.249 1062 D C -0.947 175.333 176.300 -0.034 0.000 1.144 1062 D CA -0.928 53.025 54.000 -0.078 0.000 0.880 1062 D CB 1.288 42.066 40.800 -0.037 0.000 1.182 1062 D HN -0.017 nan 8.370 nan 0.000 0.451 1063 P HA 0.141 nan 4.420 nan 0.000 0.213 1063 P C -1.248 176.058 177.300 0.010 0.000 1.170 1063 P CA 1.067 64.161 63.100 -0.010 0.000 0.889 1063 P CB -1.132 30.561 31.700 -0.011 0.000 0.782 1083 D N 2.840 123.265 120.400 0.041 0.000 5.148 1083 D HA 0.037 4.677 4.640 0.000 0.000 0.234 1083 D C -0.909 175.423 176.300 0.054 0.000 1.348 1083 D CA 1.668 55.694 54.000 0.043 0.000 1.228 1083 D CB -0.311 40.511 40.800 0.037 0.000 0.664 1083 D HN 0.847 nan 8.370 nan 0.000 0.328 1084 D N 0.866 121.301 120.400 0.059 0.000 5.500 1084 D HA -0.121 4.519 4.640 0.000 0.000 0.227 1084 D C -0.439 175.915 176.300 0.090 0.000 1.663 1084 D CA 0.031 54.072 54.000 0.067 0.000 1.378 1084 D CB -0.376 40.462 40.800 0.063 0.000 0.536 1084 D HN 0.382 nan 8.370 nan 0.000 0.273 1085 I N 3.487 124.116 120.570 0.099 0.000 2.406 1085 I HA 0.153 4.323 4.170 0.000 0.000 0.293 1085 I C -1.672 174.533 176.117 0.145 0.000 1.101 1085 I CA -1.296 60.082 61.300 0.131 0.000 1.334 1085 I CB 0.122 38.196 38.000 0.123 0.000 1.421 1085 I HN 0.000 nan 8.210 nan 0.000 0.513 1086 P HA -0.060 nan 4.420 nan 0.000 0.267 1086 P C 1.132 178.550 177.300 0.197 0.000 1.195 1086 P CA -0.115 63.100 63.100 0.192 0.000 0.773 1086 P CB 0.573 32.424 31.700 0.251 0.000 0.837 1087 V N 0.651 120.667 119.914 0.169 0.000 2.332 1087 V HA -0.232 3.888 4.120 0.000 0.000 0.248 1087 V C 1.898 178.091 176.094 0.164 0.000 1.055 1087 V CA 1.770 64.155 62.300 0.142 0.000 1.038 1087 V CB -1.476 30.418 31.823 0.119 0.000 0.651 1087 V HN 0.694 nan 8.190 nan 0.000 0.450 1088 W N 1.610 122.927 121.300 0.028 0.000 2.358 1088 W HA -0.161 4.499 4.660 0.000 0.000 0.303 1088 W C 1.990 178.527 176.519 0.029 0.000 1.208 1088 W CA 1.921 59.236 57.345 -0.051 0.000 1.274 1088 W CB -0.209 29.092 29.460 -0.265 0.000 1.138 1088 W HN 0.331 nan 8.180 nan 0.000 0.515 1089 D N -0.506 120.106 120.400 0.353 0.000 2.219 1089 D HA -0.202 4.438 4.640 0.000 0.000 0.205 1089 D C 2.062 178.477 176.300 0.192 0.000 0.970 1089 D CA 1.293 55.509 54.000 0.361 0.000 0.851 1089 D CB -0.427 40.676 40.800 0.505 0.000 0.943 1089 D HN 0.356 nan 8.370 nan 0.000 0.488 1090 Q N -0.011 119.856 119.800 0.112 0.000 2.046 1090 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 1090 Q C 2.028 178.018 176.000 -0.015 0.000 0.975 1090 Q CA 1.448 57.286 55.803 0.057 0.000 0.836 1090 Q CB -0.069 28.702 28.738 0.054 0.000 0.896 1090 Q HN 0.436 nan 8.270 nan 0.000 0.428 1091 E N 0.267 120.414 120.200 -0.089 0.000 2.107 1091 E HA -0.177 4.173 4.350 0.000 0.000 0.191 1091 E C 1.614 178.091 176.600 -0.204 0.000 0.982 1091 E CA 0.867 57.176 56.400 -0.151 0.000 0.809 1091 E CB -0.775 28.816 29.700 -0.182 0.000 0.756 1091 E HN 0.304 nan 8.360 nan 0.000 0.459 1092 F N 1.274 120.941 119.950 -0.472 0.000 2.161 1092 F HA 0.037 4.564 4.527 0.000 0.000 0.300 1092 F C 1.540 177.229 175.800 -0.185 0.000 1.089 1092 F CA 1.295 59.019 58.000 -0.460 0.000 1.282 1092 F CB 0.100 38.679 39.000 -0.701 0.000 1.010 1092 F HN -0.001 nan 8.300 nan 0.000 0.485 1093 L N 0.305 121.466 121.223 -0.103 0.000 2.592 1093 L HA 0.070 4.410 4.340 0.000 0.000 0.227 1093 L C 0.609 177.406 176.870 -0.123 0.000 1.127 1093 L CA -0.000 54.767 54.840 -0.121 0.000 0.884 1093 L CB -0.389 41.696 42.059 0.045 0.000 1.065 1093 L HN -0.230 nan 8.230 nan 0.000 0.457 1094 K N 2.405 122.724 120.400 -0.135 0.000 2.199 1094 K HA 0.175 4.495 4.320 0.000 0.000 0.226 1094 K C -0.339 176.186 176.600 -0.126 0.000 1.237 1094 K CA 0.119 56.342 56.287 -0.106 0.000 1.170 1094 K CB -0.246 32.199 32.500 -0.093 0.000 1.418 1094 K HN 0.085 nan 8.250 nan 0.000 0.255 1095 V N -1.799 118.046 119.914 -0.116 0.000 3.160 1095 V HA 0.409 4.530 4.120 0.000 0.000 0.310 1095 V C -0.348 175.703 176.094 -0.072 0.000 1.181 1095 V CA -1.604 60.629 62.300 -0.111 0.000 1.047 1095 V CB 1.677 33.410 31.823 -0.151 0.000 1.068 1095 V HN 0.455 nan 8.190 nan 0.000 0.441 1096 D N 0.078 120.442 120.400 -0.060 0.000 2.361 1096 D HA 0.156 4.797 4.640 0.000 0.000 0.239 1096 D C 0.860 177.144 176.300 -0.026 0.000 1.200 1096 D CA -0.121 53.851 54.000 -0.046 0.000 0.915 1096 D CB 0.583 41.358 40.800 -0.041 0.000 1.170 1096 D HN 0.635 nan 8.370 nan 0.000 0.444 1097 Q N 0.593 120.376 119.800 -0.029 0.000 2.181 1097 Q HA -0.128 4.212 4.340 0.000 0.000 0.205 1097 Q C 2.176 178.214 176.000 0.064 0.000 0.980 1097 Q CA 1.485 57.291 55.803 0.004 0.000 0.862 1097 Q CB -0.345 28.361 28.738 -0.052 0.000 0.905 1097 Q HN 0.799 nan 8.270 nan 0.000 0.429 1098 G N 0.419 109.239 108.800 0.035 0.000 2.433 1098 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 1098 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 1098 G C 1.390 176.369 174.900 0.133 0.000 1.186 1098 G CA 1.417 46.566 45.100 0.083 0.000 0.779 1098 G HN 0.295 nan 8.290 nan 0.000 0.543 1099 T N 1.257 115.843 114.554 0.054 0.000 2.652 1099 T HA -0.157 4.193 4.350 0.000 0.000 0.267 1099 T C 2.290 177.004 174.700 0.023 0.000 1.039 1099 T CA 1.272 63.383 62.100 0.018 0.000 1.153 1099 T CB -0.360 68.483 68.868 -0.042 0.000 0.863 1099 T HN 0.094 nan 8.240 nan 0.000 0.428 1100 L N 0.537 121.780 121.223 0.032 0.000 2.042 1100 L HA 0.012 4.352 4.340 0.000 0.000 0.210 1100 L C 2.105 179.028 176.870 0.088 0.000 1.076 1100 L CA 1.570 56.433 54.840 0.040 0.000 0.749 1100 L CB -0.731 41.361 42.059 0.054 0.000 0.893 1100 L HN 0.304 nan 8.230 nan 0.000 0.432 1101 F N -0.065 119.888 119.950 0.004 0.000 2.161 1101 F HA -0.222 4.305 4.527 0.000 0.000 0.300 1101 F C 2.321 178.120 175.800 -0.002 0.000 1.089 1101 F CA 1.701 59.709 58.000 0.013 0.000 1.282 1101 F CB -0.026 38.988 39.000 0.024 0.000 1.010 1101 F HN 0.136 nan 8.300 nan 0.000 0.485 1102 E N 0.677 120.844 120.200 -0.055 0.000 2.107 1102 E HA -0.132 4.218 4.350 0.000 0.000 0.191 1102 E C 2.407 178.923 176.600 -0.139 0.000 0.982 1102 E CA 1.046 57.358 56.400 -0.146 0.000 0.809 1102 E CB -0.568 29.125 29.700 -0.010 0.000 0.756 1102 E HN 0.487 nan 8.360 nan 0.000 0.459 1103 L N 0.667 121.840 121.223 -0.084 0.000 2.042 1103 L HA -0.178 4.162 4.340 0.000 0.000 0.210 1103 L C 2.529 179.333 176.870 -0.109 0.000 1.076 1103 L CA 0.960 55.754 54.840 -0.076 0.000 0.749 1103 L CB -0.376 41.651 42.059 -0.053 0.000 0.893 1103 L HN 0.096 nan 8.230 nan 0.000 0.432 1104 I N -0.549 119.944 120.570 -0.128 0.000 2.179 1104 I HA -0.315 3.855 4.170 0.000 0.000 0.242 1104 I C 2.423 178.447 176.117 -0.155 0.000 1.088 1104 I CA 1.359 62.578 61.300 -0.135 0.000 1.357 1104 I CB -0.208 37.721 38.000 -0.117 0.000 1.051 1104 I HN 0.212 nan 8.210 nan 0.000 0.409 1105 L N 0.482 121.567 121.223 -0.230 0.000 2.046 1105 L HA -0.215 4.125 4.340 0.000 0.000 0.208 1105 L C 2.830 179.655 176.870 -0.076 0.000 1.077 1105 L CA 1.435 56.155 54.840 -0.199 0.000 0.747 1105 L CB -0.668 41.195 42.059 -0.327 0.000 0.896 1105 L HN 0.241 nan 8.230 nan 0.000 0.432 1106 A N -0.119 122.659 122.820 -0.069 0.000 1.877 1106 A HA -0.187 4.133 4.320 0.000 0.000 0.216 1106 A C 2.531 180.113 177.584 -0.003 0.000 1.186 1106 A CA 1.744 53.790 52.037 0.015 0.000 0.620 1106 A CB -0.819 18.175 19.000 -0.010 0.000 0.822 1106 A HN 0.401 nan 8.150 nan 0.000 0.443 1107 A N 0.131 122.905 122.820 -0.077 0.000 1.908 1107 A HA -0.250 4.071 4.320 0.000 0.000 0.218 1107 A C 1.985 179.517 177.584 -0.088 0.000 1.181 1107 A CA 2.282 54.246 52.037 -0.121 0.000 0.627 1107 A CB -0.757 18.138 19.000 -0.175 0.000 0.818 1107 A HN 0.631 nan 8.150 nan 0.000 0.445 1108 N N -1.743 116.923 118.700 -0.058 0.000 2.171 1108 N HA -0.174 4.566 4.740 0.000 0.000 0.184 1108 N C 1.630 177.147 175.510 0.011 0.000 1.021 1108 N CA 1.768 54.798 53.050 -0.032 0.000 0.854 1108 N CB -0.434 38.033 38.487 -0.032 0.000 0.994 1108 N HN 0.512 nan 8.380 nan 0.000 0.426 1109 Y N 0.772 121.025 120.300 -0.077 0.000 2.145 1109 Y HA 0.016 4.566 4.550 0.000 0.000 0.286 1109 Y C 1.612 177.483 175.900 -0.048 0.000 1.145 1109 Y CA 1.500 59.564 58.100 -0.058 0.000 1.148 1109 Y CB -0.344 38.080 38.460 -0.059 0.000 0.981 1109 Y HN 0.103 nan 8.280 nan 0.000 0.507 1110 L N 0.070 121.154 121.223 -0.231 0.000 2.492 1110 L HA -0.004 4.336 4.340 0.000 0.000 0.223 1110 L C 0.338 177.092 176.870 -0.194 0.000 1.132 1110 L CA 0.983 55.642 54.840 -0.302 0.000 0.850 1110 L CB -0.448 41.520 42.059 -0.153 0.000 0.966 1110 L HN 0.132 nan 8.230 nan 0.000 0.454 1111 D N 1.308 121.624 120.400 -0.140 0.000 2.828 1111 D HA -0.212 4.428 4.640 0.000 0.000 0.241 1111 D C -0.453 175.794 176.300 -0.088 0.000 1.142 1111 D CA 0.553 54.492 54.000 -0.102 0.000 0.755 1111 D CB -0.936 39.806 40.800 -0.096 0.000 1.014 1111 D HN 0.229 nan 8.370 nan 0.000 0.420 1112 I N 1.578 122.085 120.570 -0.104 0.000 2.337 1112 I HA 0.155 4.325 4.170 0.000 0.000 0.285 1112 I C 1.490 177.531 176.117 -0.127 0.000 1.041 1112 I CA -0.843 60.394 61.300 -0.104 0.000 1.199 1112 I CB 1.438 39.351 38.000 -0.144 0.000 1.370 1112 I HN -0.039 nan 8.210 nan 0.000 0.470 1113 K N 5.239 125.602 120.400 -0.062 0.000 2.001 1113 K HA -0.169 4.151 4.320 0.000 0.000 0.214 1113 K C 1.910 178.476 176.600 -0.057 0.000 1.050 1113 K CA 2.307 58.567 56.287 -0.045 0.000 0.934 1113 K CB -0.522 31.975 32.500 -0.005 0.000 0.718 1113 K HN 0.687 nan 8.250 nan 0.000 0.443 1114 G N 0.959 109.758 108.800 -0.002 0.000 2.432 1114 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 1114 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 1114 G C 1.430 176.214 174.900 -0.193 0.000 1.135 1114 G CA 0.777 45.921 45.100 0.073 0.000 0.767 1114 G HN 0.301 nan 8.290 nan 0.000 0.550 1115 L N 0.095 120.898 121.223 -0.701 0.000 2.095 1115 L HA 0.209 4.549 4.340 0.000 0.000 0.204 1115 L C 2.750 179.357 176.870 -0.438 0.000 1.080 1115 L CA 1.026 55.248 54.840 -1.030 0.000 0.759 1115 L CB -0.584 40.693 42.059 -1.305 0.000 0.914 1115 L HN 0.206 nan 8.230 nan 0.000 0.439 1116 L N 0.079 121.131 121.223 -0.285 0.000 2.079 1116 L HA -0.300 4.040 4.340 0.000 0.000 0.210 1116 L C 2.214 179.024 176.870 -0.100 0.000 1.081 1116 L CA 1.871 56.617 54.840 -0.157 0.000 0.752 1116 L CB -0.335 41.656 42.059 -0.113 0.000 0.896 1116 L HN 0.374 nan 8.230 nan 0.000 0.433 1117 D N -0.452 119.900 120.400 -0.081 0.000 2.078 1117 D HA -0.188 4.452 4.640 0.000 0.000 0.193 1117 D C 2.082 178.384 176.300 0.002 0.000 0.990 1117 D CA 1.970 55.958 54.000 -0.020 0.000 0.827 1117 D CB 0.063 40.873 40.800 0.016 0.000 0.975 1117 D HN 0.184 nan 8.370 nan 0.000 0.451 1118 V N -1.063 118.858 119.914 0.011 0.000 2.515 1118 V HA -0.133 3.987 4.120 0.000 0.000 0.250 1118 V C 2.326 178.444 176.094 0.041 0.000 1.058 1118 V CA 2.139 64.480 62.300 0.067 0.000 1.064 1118 V CB -1.654 30.271 31.823 0.169 0.000 0.675 1118 V HN 0.404 nan 8.190 nan 0.000 0.461 1119 T N -2.514 112.029 114.554 -0.018 0.000 2.812 1119 T HA -0.185 4.165 4.350 0.000 0.000 0.264 1119 T C 1.956 176.659 174.700 0.006 0.000 1.042 1119 T CA 1.666 63.760 62.100 -0.010 0.000 1.140 1119 T CB -1.213 67.622 68.868 -0.055 0.000 0.870 1119 T HN 0.521 nan 8.240 nan 0.000 0.445 1120 C N 1.632 120.926 119.300 -0.010 0.000 2.429 1120 C HA 0.046 4.506 4.460 0.000 0.000 0.277 1120 C C 2.947 177.947 174.990 0.016 0.000 1.262 1120 C CA 0.687 59.704 59.018 -0.002 0.000 1.733 1120 C CB -0.903 26.828 27.740 -0.015 0.000 2.010 1120 C HN 0.610 nan 8.230 nan 0.000 0.483 1121 K N 0.144 120.559 120.400 0.026 0.000 2.057 1121 K HA -0.145 4.175 4.320 0.000 0.000 0.207 1121 K C 2.007 178.637 176.600 0.050 0.000 1.049 1121 K CA 1.826 58.136 56.287 0.039 0.000 0.931 1121 K CB -0.418 32.112 32.500 0.050 0.000 0.714 1121 K HN 0.486 nan 8.250 nan 0.000 0.440 1122 T N 0.976 115.564 114.554 0.057 0.000 2.708 1122 T HA -0.115 4.235 4.350 0.000 0.000 0.266 1122 T C 1.978 176.729 174.700 0.085 0.000 1.037 1122 T CA 1.323 63.463 62.100 0.067 0.000 1.146 1122 T CB -0.162 68.744 68.868 0.064 0.000 0.865 1122 T HN -0.044 nan 8.240 nan 0.000 0.435 1123 V N 1.610 121.578 119.914 0.091 0.000 2.427 1123 V HA -0.112 4.008 4.120 0.000 0.000 0.248 1123 V C 2.849 179.005 176.094 0.104 0.000 1.051 1123 V CA 1.516 63.898 62.300 0.137 0.000 1.048 1123 V CB -1.164 30.717 31.823 0.097 0.000 0.666 1123 V HN 0.517 nan 8.190 nan 0.000 0.456 1124 A N 0.260 123.111 122.820 0.052 0.000 1.930 1124 A HA -0.228 4.092 4.320 0.000 0.000 0.217 1124 A C 2.045 179.662 177.584 0.054 0.000 1.175 1124 A CA 2.000 54.056 52.037 0.033 0.000 0.627 1124 A CB -0.792 18.219 19.000 0.018 0.000 0.815 1124 A HN 0.675 nan 8.150 nan 0.000 0.443 1125 N N -0.889 117.849 118.700 0.063 0.000 2.309 1125 N HA -0.082 4.658 4.740 0.000 0.000 0.182 1125 N C 1.710 177.265 175.510 0.074 0.000 1.018 1125 N CA 1.240 54.325 53.050 0.060 0.000 0.876 1125 N CB -0.200 38.319 38.487 0.054 0.000 0.972 1125 N HN 0.498 nan 8.380 nan 0.000 0.434 1126 M N 0.228 119.897 119.600 0.115 0.000 2.200 1126 M HA -0.034 4.446 4.480 0.000 0.000 0.265 1126 M C 1.848 178.255 176.300 0.179 0.000 1.066 1126 M CA 1.142 56.532 55.300 0.149 0.000 1.127 1126 M CB -0.011 32.733 32.600 0.241 0.000 1.379 1126 M HN 0.112 nan 8.290 nan 0.000 0.420 1127 I N -0.196 120.478 120.570 0.175 0.000 2.394 1127 I HA -0.175 3.995 4.170 0.000 0.000 0.251 1127 I C 0.649 176.809 176.117 0.071 0.000 1.136 1127 I CA 0.738 62.113 61.300 0.125 0.000 1.425 1127 I CB -0.173 37.850 38.000 0.038 0.000 1.079 1127 I HN 0.129 nan 8.210 nan 0.000 0.425 1128 K N 1.602 122.035 120.400 0.055 0.000 2.395 1128 K HA 0.147 4.467 4.320 0.000 0.000 0.283 1128 K C 0.884 177.502 176.600 0.031 0.000 1.068 1128 K CA 0.783 57.091 56.287 0.034 0.000 1.039 1128 K CB 0.306 32.823 32.500 0.029 0.000 0.924 1128 K HN 0.440 nan 8.250 nan 0.000 0.468 1129 G N 3.397 112.209 108.800 0.021 0.000 2.475 1129 G HA2 -0.263 3.697 3.960 0.000 0.000 0.209 1129 G HA3 -0.263 3.697 3.960 0.000 0.000 0.209 1129 G C -0.259 174.652 174.900 0.018 0.000 1.127 1129 G CA -0.559 44.550 45.100 0.015 0.000 0.681 1129 G HN 0.523 nan 8.290 nan 0.000 0.517 1130 K N 2.777 123.197 120.400 0.032 0.000 2.448 1130 K HA 0.404 4.724 4.320 0.000 0.000 0.278 1130 K C 1.032 177.651 176.600 0.032 0.000 1.009 1130 K CA 0.640 56.949 56.287 0.037 0.000 0.995 1130 K CB 0.601 33.139 32.500 0.063 0.000 0.917 1130 K HN 0.590 nan 8.250 nan 0.000 0.481 1131 T N -0.143 114.424 114.554 0.022 0.000 2.860 1131 T HA 0.092 4.442 4.350 0.000 0.000 0.299 1131 T C -1.424 173.291 174.700 0.025 0.000 1.045 1131 T CA -1.621 60.489 62.100 0.015 0.000 1.071 1131 T CB 0.759 69.632 68.868 0.008 0.000 0.985 1131 T HN 0.360 nan 8.240 nan 0.000 0.537 1132 P HA -0.094 nan 4.420 nan 0.000 0.222 1132 P C 0.804 178.121 177.300 0.029 0.000 1.142 1132 P CA 1.055 64.166 63.100 0.020 0.000 0.788 1132 P CB 0.151 31.854 31.700 0.006 0.000 0.767 1133 E N 0.084 120.299 120.200 0.025 0.000 2.122 1133 E HA -0.078 4.272 4.350 0.000 0.000 0.190 1133 E C 2.012 178.631 176.600 0.032 0.000 0.977 1133 E CA 0.792 57.207 56.400 0.025 0.000 0.820 1133 E CB -0.519 29.191 29.700 0.016 0.000 0.770 1133 E HN 0.399 nan 8.360 nan 0.000 0.462 1134 E N 0.278 120.499 120.200 0.035 0.000 2.150 1134 E HA -0.121 4.230 4.350 0.000 0.000 0.193 1134 E C 1.687 178.335 176.600 0.080 0.000 0.985 1134 E CA 0.497 56.920 56.400 0.038 0.000 0.814 1134 E CB 0.037 29.754 29.700 0.029 0.000 0.752 1134 E HN 0.201 nan 8.360 nan 0.000 0.466 1135 I N 1.553 122.192 120.570 0.115 0.000 2.202 1135 I HA -0.238 3.932 4.170 0.000 0.000 0.242 1135 I C 2.451 178.696 176.117 0.213 0.000 1.091 1135 I CA 1.446 62.874 61.300 0.213 0.000 1.368 1135 I CB -1.027 37.047 38.000 0.124 0.000 1.058 1135 I HN 0.157 nan 8.210 nan 0.000 0.410 1136 R N 1.000 121.566 120.500 0.111 0.000 2.328 1136 R HA -0.078 4.262 4.340 0.000 0.000 0.207 1136 R C 1.733 178.076 176.300 0.073 0.000 1.056 1136 R CA 0.883 57.034 56.100 0.085 0.000 1.016 1136 R CB -0.196 30.134 30.300 0.050 0.000 0.872 1136 R HN 0.322 nan 8.270 nan 0.000 0.471 1137 K N 0.516 120.955 120.400 0.065 0.000 2.216 1137 K HA 0.034 4.355 4.320 0.000 0.000 0.207 1137 K C 1.991 178.583 176.600 -0.013 0.000 1.041 1137 K CA 1.189 57.489 56.287 0.021 0.000 0.966 1137 K CB 0.100 32.602 32.500 0.003 0.000 0.955 1137 K HN 0.238 nan 8.250 nan 0.000 0.468 1138 T N -0.699 113.827 114.554 -0.046 0.000 2.977 1138 T HA -0.084 4.266 4.350 0.000 0.000 0.271 1138 T C 1.293 175.738 174.700 -0.424 0.000 1.105 1138 T CA 1.100 63.063 62.100 -0.229 0.000 1.116 1138 T CB -0.225 68.464 68.868 -0.298 0.000 0.878 1138 T HN 0.037 nan 8.240 nan 0.000 0.509 1139 F N 0.743 120.677 119.950 -0.027 0.000 2.682 1139 F HA 0.411 4.938 4.527 0.000 0.000 0.308 1139 F C 0.703 176.473 175.800 -0.050 0.000 1.093 1139 F CA -0.960 57.018 58.000 -0.037 0.000 1.244 1139 F CB -0.157 38.829 39.000 -0.022 0.000 1.052 1139 F HN 0.052 nan 8.300 nan 0.000 0.573 1140 N N 2.056 120.810 118.700 0.090 0.000 2.608 1140 N HA -0.213 4.527 4.740 0.000 0.000 0.273 1140 N C -1.152 174.387 175.510 0.048 0.000 1.133 1140 N CA 0.318 53.392 53.050 0.039 0.000 0.726 1140 N CB -1.005 37.478 38.487 -0.006 0.000 0.890 1140 N HN 0.333 nan 8.380 nan 0.000 0.548 1141 I N 0.543 121.148 120.570 0.059 0.000 2.474 1141 I HA 0.266 4.436 4.170 0.000 0.000 0.294 1141 I C 0.738 176.873 176.117 0.029 0.000 1.005 1141 I CA -0.980 60.345 61.300 0.042 0.000 1.113 1141 I CB 1.811 39.838 38.000 0.046 0.000 1.289 1141 I HN 0.143 nan 8.210 nan 0.000 0.436 1142 K N 4.577 124.989 120.400 0.021 0.000 2.379 1142 K HA 0.090 4.410 4.320 0.000 0.000 0.284 1142 K C -0.283 176.333 176.600 0.027 0.000 1.044 1142 K CA -0.213 56.086 56.287 0.020 0.000 0.974 1142 K CB 0.472 32.981 32.500 0.015 0.000 0.962 1142 K HN 0.523 nan 8.250 nan 0.000 0.474 1143 N N 4.681 123.399 118.700 0.030 0.000 2.462 1143 N HA 0.032 4.772 4.740 0.000 0.000 0.242 1143 N C -1.414 174.127 175.510 0.051 0.000 1.010 1143 N CA -0.392 52.682 53.050 0.040 0.000 0.939 1143 N CB 0.615 39.124 38.487 0.038 0.000 1.127 1143 N HN 0.583 nan 8.380 nan 0.000 0.509 1144 D N 2.733 123.173 120.400 0.067 0.000 2.185 1144 D HA 0.212 4.852 4.640 0.000 0.000 0.247 1144 D C 0.055 176.469 176.300 0.190 0.000 1.027 1144 D CA -0.515 53.538 54.000 0.090 0.000 0.861 1144 D CB 0.857 41.700 40.800 0.070 0.000 1.202 1144 D HN 0.525 nan 8.370 nan 0.000 0.453 1145 F N 0.504 120.455 119.950 0.003 0.000 2.267 1145 F HA -0.258 4.269 4.527 0.000 0.000 0.352 1145 F C -0.630 175.172 175.800 0.004 0.000 1.111 1145 F CA 0.203 58.205 58.000 0.003 0.000 1.207 1145 F CB -0.524 38.478 39.000 0.004 0.000 1.743 1145 F HN 0.384 nan 8.300 nan 0.000 0.776 1146 T N 4.036 118.788 114.554 0.330 0.000 2.937 1146 T HA 0.371 4.721 4.350 0.000 0.000 0.283 1146 T C 0.691 175.512 174.700 0.202 0.000 1.012 1146 T CA -0.055 62.159 62.100 0.191 0.000 0.997 1146 T CB 1.966 70.896 68.868 0.102 0.000 1.136 1146 T HN 0.566 nan 8.240 nan 0.000 0.551 1147 E N -0.613 119.652 120.200 0.109 0.000 4.205 1147 E HA -0.281 4.069 4.350 0.000 0.000 0.310 1147 E C 0.960 177.604 176.600 0.073 0.000 0.654 1147 E CA 2.308 58.758 56.400 0.082 0.000 1.279 1147 E CB -0.666 29.087 29.700 0.089 0.000 1.720 1147 E HN 0.899 nan 8.360 nan 0.000 0.403 1148 E N -0.339 119.915 120.200 0.090 0.000 2.564 1148 E HA 0.000 4.351 4.350 0.000 0.000 0.203 1148 E C 1.693 178.226 176.600 -0.111 0.000 0.867 1148 E CA 0.495 56.923 56.400 0.047 0.000 1.250 1148 E CB 0.230 30.027 29.700 0.163 0.000 1.215 1148 E HN 0.022 nan 8.360 nan 0.000 0.566 1149 E N 1.512 121.545 120.200 -0.278 0.000 2.107 1149 E HA -0.125 4.225 4.350 0.000 0.000 0.191 1149 E C 1.636 178.114 176.600 -0.203 0.000 0.982 1149 E CA 1.359 57.474 56.400 -0.474 0.000 0.809 1149 E CB 0.111 29.222 29.700 -0.981 0.000 0.756 1149 E HN 0.260 nan 8.360 nan 0.000 0.459 1150 E N -0.408 119.736 120.200 -0.094 0.000 2.153 1150 E HA -0.177 4.173 4.350 0.000 0.000 0.194 1150 E C 1.857 178.433 176.600 -0.040 0.000 0.988 1150 E CA 0.929 57.303 56.400 -0.043 0.000 0.811 1150 E CB -0.110 29.589 29.700 -0.002 0.000 0.746 1150 E HN 0.360 nan 8.360 nan 0.000 0.466 1151 A N 0.801 123.599 122.820 -0.037 0.000 1.970 1151 A HA -0.167 4.153 4.320 0.000 0.000 0.216 1151 A C 2.005 179.566 177.584 -0.037 0.000 1.170 1151 A CA 0.932 52.952 52.037 -0.028 0.000 0.645 1151 A CB -0.217 18.774 19.000 -0.015 0.000 0.816 1151 A HN 0.150 nan 8.150 nan 0.000 0.447 1152 Q N -0.401 119.360 119.800 -0.064 0.000 2.230 1152 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 1152 Q C 1.765 177.734 176.000 -0.052 0.000 0.963 1152 Q CA 1.292 57.055 55.803 -0.066 0.000 0.866 1152 Q CB -0.053 28.617 28.738 -0.113 0.000 0.931 1152 Q HN 0.428 nan 8.270 nan 0.000 0.452 1153 V N 0.488 120.366 119.914 -0.060 0.000 2.379 1153 V HA -0.208 3.912 4.120 0.000 0.000 0.245 1153 V C 2.375 178.458 176.094 -0.020 0.000 1.044 1153 V CA 1.850 64.128 62.300 -0.037 0.000 1.036 1153 V CB -0.541 31.256 31.823 -0.044 0.000 0.664 1153 V HN 0.352 nan 8.190 nan 0.000 0.453 1154 R N 0.388 120.872 120.500 -0.026 0.000 2.096 1154 R HA -0.208 4.132 4.340 0.000 0.000 0.235 1154 R C 2.419 178.712 176.300 -0.013 0.000 1.127 1154 R CA 1.892 57.976 56.100 -0.026 0.000 0.968 1154 R CB -0.228 30.057 30.300 -0.025 0.000 0.861 1154 R HN 0.445 nan 8.270 nan 0.000 0.440 1155 K N 0.692 121.091 120.400 -0.002 0.000 2.057 1155 K HA -0.168 4.152 4.320 0.000 0.000 0.207 1155 K C 1.635 178.268 176.600 0.055 0.000 1.049 1155 K CA 1.733 58.031 56.287 0.018 0.000 0.931 1155 K CB 0.008 32.514 32.500 0.009 0.000 0.714 1155 K HN 0.281 nan 8.250 nan 0.000 0.440 1156 E N -0.019 120.216 120.200 0.058 0.000 2.268 1156 E HA -0.112 4.238 4.350 0.000 0.000 0.195 1156 E C 0.899 177.635 176.600 0.226 0.000 0.995 1156 E CA 0.722 57.194 56.400 0.119 0.000 0.836 1156 E CB 0.133 29.880 29.700 0.078 0.000 0.763 1156 E HN 0.336 nan 8.360 nan 0.000 0.491 1157 N N -0.054 118.700 118.700 0.091 0.000 2.205 1157 N HA 0.001 4.741 4.740 0.000 0.000 0.201 1157 N C 1.180 176.539 175.510 -0.252 0.000 1.128 1157 N CA 0.044 53.050 53.050 -0.073 0.000 0.867 1157 N CB 0.400 38.823 38.487 -0.106 0.000 0.996 1157 N HN 0.073 nan 8.380 nan 0.000 0.503 1158 Q N 0.466 120.230 119.800 -0.060 0.000 2.112 1158 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 1158 Q C 1.800 177.752 176.000 -0.080 0.000 0.987 1158 Q CA 1.208 56.978 55.803 -0.055 0.000 0.858 1158 Q CB -0.340 28.418 28.738 0.032 0.000 0.905 1158 Q HN 0.682 nan 8.270 nan 0.000 0.420 1159 W N 0.166 121.462 121.300 -0.008 0.000 2.331 1159 W HA -0.138 4.522 4.660 0.000 0.000 0.291 1159 W C 1.329 177.846 176.519 -0.005 0.000 1.214 1159 W CA 0.254 57.595 57.345 -0.006 0.000 1.228 1159 W CB -1.301 28.155 29.460 -0.007 0.000 1.135 1159 W HN 0.080 nan 8.180 nan 0.000 0.537 1160 C N 0.000 118.703 119.300 -0.996 0.000 2.653 1160 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1160 C CA 0.000 58.416 59.018 -1.004 0.000 1.963 1160 C CB 0.000 26.887 27.740 -1.421 0.000 2.134 1160 C HN 0.000 nan 8.230 nan 0.000 0.568