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 2ovr_1_A DATA FIRST_RESID 1002 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDXXXX XXPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHXXXXXX XXXXXXXXXX XDDIPVWDQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1002 P C 0.000 177.310 177.300 0.016 0.000 1.155 1002 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1002 P CB 0.000 31.706 31.700 0.010 0.000 0.726 1003 S N 0.150 115.862 115.700 0.020 0.000 2.605 1003 S HA 0.664 5.133 4.470 -0.002 0.000 0.279 1003 S C -1.204 173.416 174.600 0.032 0.000 1.166 1003 S CA -0.671 57.546 58.200 0.028 0.000 0.975 1003 S CB -0.003 63.215 63.200 0.030 0.000 1.111 1003 S HN 0.551 nan 8.310 nan 0.000 0.465 1004 I N 2.029 122.622 120.570 0.039 0.000 2.822 1004 I HA 0.764 4.933 4.170 -0.002 0.000 0.312 1004 I C -0.576 175.576 176.117 0.060 0.000 1.011 1004 I CA -0.676 60.650 61.300 0.042 0.000 1.105 1004 I CB 1.294 39.316 38.000 0.036 0.000 1.291 1004 I HN 0.600 nan 8.210 nan 0.000 0.474 1005 K N 3.614 124.051 120.400 0.062 0.000 2.292 1005 K HA 0.768 5.087 4.320 -0.002 0.000 0.257 1005 K C -1.557 175.096 176.600 0.089 0.000 0.940 1005 K CA -0.760 55.578 56.287 0.085 0.000 0.811 1005 K CB 1.847 34.391 32.500 0.073 0.000 1.120 1005 K HN 0.661 nan 8.250 nan 0.000 0.428 1006 L N -0.947 120.350 121.223 0.123 0.000 2.381 1006 L HA 0.471 4.810 4.340 -0.002 0.000 0.268 1006 L C -0.527 176.435 176.870 0.153 0.000 0.997 1006 L CA -0.921 53.982 54.840 0.104 0.000 0.818 1006 L CB 1.744 43.840 42.059 0.062 0.000 1.310 1006 L HN 0.784 nan 8.230 nan 0.000 0.416 1007 Q N 1.869 121.740 119.800 0.119 0.000 2.340 1007 Q HA 0.532 4.871 4.340 -0.002 0.000 0.259 1007 Q C -0.067 176.000 176.000 0.111 0.000 0.964 1007 Q CA -0.422 55.464 55.803 0.138 0.000 0.900 1007 Q CB 1.252 30.049 28.738 0.099 0.000 1.228 1007 Q HN 0.994 nan 8.270 nan 0.000 0.449 1008 S N 2.205 117.991 115.700 0.143 0.000 2.612 1008 S HA -0.001 4.468 4.470 -0.002 0.000 0.253 1008 S C 1.184 175.825 174.600 0.070 0.000 1.346 1008 S CA 0.128 58.373 58.200 0.077 0.000 0.976 1008 S CB 0.928 64.198 63.200 0.117 0.000 0.949 1008 S HN 0.802 nan 8.310 nan 0.000 0.584 1009 S N -0.248 115.474 115.700 0.037 0.000 2.428 1009 S HA -0.098 4.371 4.470 -0.002 0.000 0.230 1009 S C 1.084 175.703 174.600 0.033 0.000 1.014 1009 S CA 0.892 59.104 58.200 0.020 0.000 0.957 1009 S CB -0.687 62.503 63.200 -0.016 0.000 0.784 1009 S HN 0.733 nan 8.310 nan 0.000 0.499 1010 D N 1.740 122.172 120.400 0.053 0.000 2.219 1010 D HA 0.101 4.740 4.640 -0.002 0.000 0.205 1010 D C 1.591 177.927 176.300 0.059 0.000 0.970 1010 D CA 1.365 55.399 54.000 0.056 0.000 0.851 1010 D CB -0.346 40.501 40.800 0.079 0.000 0.943 1010 D HN 0.685 nan 8.370 nan 0.000 0.488 1011 G N 1.252 110.098 108.800 0.076 0.000 2.168 1011 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.197 1011 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.197 1011 G C 0.111 175.061 174.900 0.084 0.000 0.997 1011 G CA 0.006 45.147 45.100 0.068 0.000 0.658 1011 G HN 0.367 nan 8.290 nan 0.000 0.513 1012 E N 0.452 120.730 120.200 0.131 0.000 2.194 1012 E HA 0.515 4.864 4.350 -0.002 0.000 0.284 1012 E C -0.144 176.583 176.600 0.211 0.000 1.035 1012 E CA -0.854 55.623 56.400 0.128 0.000 0.836 1012 E CB 0.384 30.176 29.700 0.154 0.000 1.070 1012 E HN 0.118 nan 8.360 nan 0.000 0.401 1013 I N 4.964 125.588 120.570 0.091 0.000 2.441 1013 I HA 0.166 4.335 4.170 -0.002 0.000 0.287 1013 I C -0.645 175.518 176.117 0.076 0.000 1.049 1013 I CA 0.235 61.616 61.300 0.135 0.000 1.381 1013 I CB 0.304 38.341 38.000 0.061 0.000 1.409 1013 I HN 0.430 nan 8.210 nan 0.000 0.523 1014 F N 4.803 124.776 119.950 0.037 0.000 2.495 1014 F HA 0.453 4.979 4.527 -0.002 0.000 0.327 1014 F C 0.450 176.272 175.800 0.038 0.000 1.103 1014 F CA -0.742 57.283 58.000 0.041 0.000 0.949 1014 F CB 1.420 40.450 39.000 0.051 0.000 1.142 1014 F HN 0.298 nan 8.300 nan 0.000 0.457 1015 E N 3.325 123.632 120.200 0.180 0.000 2.092 1015 E HA 0.454 4.803 4.350 -0.002 0.000 0.271 1015 E C -1.061 175.619 176.600 0.133 0.000 0.919 1015 E CA -0.350 56.122 56.400 0.120 0.000 0.760 1015 E CB 1.903 31.640 29.700 0.062 0.000 1.106 1015 E HN 0.450 nan 8.360 nan 0.000 0.408 1016 V N 0.007 119.994 119.914 0.122 0.000 2.735 1016 V HA 0.449 4.568 4.120 -0.002 0.000 0.310 1016 V C -0.183 175.953 176.094 0.069 0.000 1.061 1016 V CA -1.227 61.136 62.300 0.105 0.000 0.913 1016 V CB 2.129 34.021 31.823 0.115 0.000 1.005 1016 V HN 0.252 nan 8.190 nan 0.000 0.428 1017 D N 2.692 123.125 120.400 0.056 0.000 2.450 1017 D HA 0.182 4.821 4.640 -0.002 0.000 0.247 1017 D C 0.437 176.757 176.300 0.033 0.000 1.162 1017 D CA 0.455 54.477 54.000 0.037 0.000 0.879 1017 D CB 1.615 42.431 40.800 0.026 0.000 1.163 1017 D HN 0.716 nan 8.370 nan 0.000 0.472 1018 V N 3.605 123.535 119.914 0.027 0.000 3.178 1018 V HA -0.099 4.020 4.120 -0.002 0.000 0.306 1018 V C 0.989 177.093 176.094 0.017 0.000 1.107 1018 V CA 0.665 62.978 62.300 0.022 0.000 1.195 1018 V CB 0.558 32.391 31.823 0.017 0.000 0.993 1018 V HN 0.761 nan 8.190 nan 0.000 0.493 1019 E N 1.929 122.138 120.200 0.015 0.000 4.646 1019 E HA -0.246 4.103 4.350 -0.002 0.000 0.164 1019 E C 0.987 177.597 176.600 0.016 0.000 0.971 1019 E CA 2.040 58.446 56.400 0.011 0.000 2.508 1019 E CB -1.503 28.198 29.700 0.002 0.000 1.645 1019 E HN 0.762 nan 8.360 nan 0.000 0.567 1020 I N 1.031 121.615 120.570 0.022 0.000 2.500 1020 I HA -0.045 4.124 4.170 -0.002 0.000 0.252 1020 I C 2.480 178.627 176.117 0.050 0.000 1.142 1020 I CA 1.181 62.501 61.300 0.033 0.000 1.451 1020 I CB -0.196 37.828 38.000 0.039 0.000 1.093 1020 I HN 0.222 nan 8.210 nan 0.000 0.430 1021 A N 0.634 123.480 122.820 0.042 0.000 1.975 1021 A HA -0.065 4.254 4.320 -0.002 0.000 0.215 1021 A C 2.067 179.667 177.584 0.027 0.000 1.170 1021 A CA 0.797 52.858 52.037 0.039 0.000 0.656 1021 A CB -0.221 18.800 19.000 0.035 0.000 0.821 1021 A HN 0.238 nan 8.150 nan 0.000 0.449 1022 K N 0.184 120.598 120.400 0.023 0.000 2.555 1022 K HA -0.017 4.302 4.320 -0.002 0.000 0.193 1022 K C 1.040 177.652 176.600 0.021 0.000 1.032 1022 K CA 0.375 56.670 56.287 0.014 0.000 1.004 1022 K CB -0.027 32.479 32.500 0.010 0.000 0.804 1022 K HN 0.587 nan 8.250 nan 0.000 0.496 1023 Q N 0.343 120.167 119.800 0.041 0.000 2.482 1023 Q HA -0.003 4.336 4.340 -0.002 0.000 0.209 1023 Q C 0.184 176.213 176.000 0.049 0.000 0.961 1023 Q CA 0.219 56.062 55.803 0.066 0.000 0.945 1023 Q CB 0.431 29.243 28.738 0.123 0.000 1.012 1023 Q HN -0.021 nan 8.270 nan 0.000 0.515 1024 S N -0.023 115.685 115.700 0.014 0.000 2.594 1024 S HA 0.182 4.651 4.470 -0.002 0.000 0.322 1024 S C 0.676 175.250 174.600 -0.043 0.000 1.085 1024 S CA -0.668 57.516 58.200 -0.028 0.000 1.116 1024 S CB 1.505 64.680 63.200 -0.042 0.000 0.979 1024 S HN 0.202 nan 8.310 nan 0.000 0.465 1025 V N 4.828 124.712 119.914 -0.051 0.000 2.594 1025 V HA -0.050 4.069 4.120 -0.002 0.000 0.253 1025 V C 1.811 177.861 176.094 -0.074 0.000 1.069 1025 V CA 2.531 64.801 62.300 -0.050 0.000 1.082 1025 V CB -1.390 30.407 31.823 -0.043 0.000 0.680 1025 V HN 0.880 nan 8.190 nan 0.000 0.469 1026 T N 1.482 115.964 114.554 -0.119 0.000 2.643 1026 T HA -0.080 4.269 4.350 -0.002 0.000 0.264 1026 T C 1.822 176.453 174.700 -0.116 0.000 1.045 1026 T CA 2.392 64.395 62.100 -0.163 0.000 1.155 1026 T CB -0.396 68.281 68.868 -0.319 0.000 0.863 1026 T HN 0.538 nan 8.240 nan 0.000 0.420 1027 I N 0.962 121.472 120.570 -0.101 0.000 2.208 1027 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 1027 I C 2.650 178.748 176.117 -0.033 0.000 1.097 1027 I CA 1.333 62.600 61.300 -0.055 0.000 1.363 1027 I CB -0.408 37.571 38.000 -0.035 0.000 1.051 1027 I HN 0.225 nan 8.210 nan 0.000 0.413 1028 K N 0.902 121.282 120.400 -0.032 0.000 2.009 1028 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 1028 K C 2.097 178.685 176.600 -0.020 0.000 1.049 1028 K CA 2.208 58.483 56.287 -0.019 0.000 0.929 1028 K CB -0.148 32.341 32.500 -0.017 0.000 0.714 1028 K HN 0.219 nan 8.250 nan 0.000 0.440 1029 T N 1.474 116.010 114.554 -0.030 0.000 2.720 1029 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 1029 T C 1.819 176.508 174.700 -0.019 0.000 1.037 1029 T CA 1.804 63.889 62.100 -0.026 0.000 1.144 1029 T CB -0.103 68.744 68.868 -0.035 0.000 0.864 1029 T HN 0.282 nan 8.240 nan 0.000 0.444 1030 M N 0.078 119.665 119.600 -0.022 0.000 2.254 1030 M HA 0.081 4.560 4.480 -0.002 0.000 0.265 1030 M C 2.124 178.423 176.300 -0.003 0.000 1.066 1030 M CA 1.151 56.445 55.300 -0.011 0.000 1.123 1030 M CB -0.461 32.132 32.600 -0.011 0.000 1.388 1030 M HN 0.213 nan 8.290 nan 0.000 0.425 1031 L N 0.002 121.223 121.223 -0.003 0.000 1.993 1031 L HA -0.169 4.170 4.340 -0.002 0.000 0.206 1031 L C 2.341 179.212 176.870 0.002 0.000 1.074 1031 L CA 1.455 56.297 54.840 0.003 0.000 0.746 1031 L CB -0.507 41.554 42.059 0.005 0.000 0.896 1031 L HN 0.281 nan 8.230 nan 0.000 0.435 1032 E N -0.062 120.137 120.200 -0.001 0.000 2.106 1032 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 1032 E C 1.417 178.016 176.600 -0.001 0.000 0.984 1032 E CA 1.516 57.916 56.400 -0.001 0.000 0.806 1032 E CB 0.004 29.702 29.700 -0.002 0.000 0.750 1032 E HN 0.564 nan 8.360 nan 0.000 0.458 1033 D N -0.282 120.116 120.400 -0.003 0.000 2.369 1033 D HA -0.016 4.623 4.640 -0.002 0.000 0.231 1033 D C 1.399 177.699 176.300 -0.000 0.000 0.967 1033 D CA 0.303 54.301 54.000 -0.002 0.000 0.905 1033 D CB 0.195 40.992 40.800 -0.005 0.000 1.044 1033 D HN -0.032 nan 8.370 nan 0.000 0.487 1034 L N 0.055 121.279 121.223 0.000 0.000 2.446 1034 L HA 0.317 4.656 4.340 -0.002 0.000 0.219 1034 L C 1.126 178.000 176.870 0.006 0.000 1.116 1034 L CA 0.720 55.562 54.840 0.003 0.000 0.844 1034 L CB -1.210 40.851 42.059 0.004 0.000 0.970 1034 L HN 0.220 nan 8.230 nan 0.000 0.457 1035 G N 0.986 109.790 108.800 0.006 0.000 2.351 1035 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.297 1035 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.297 1035 G C 0.206 175.113 174.900 0.012 0.000 1.054 1035 G CA -0.004 45.101 45.100 0.009 0.000 1.123 1035 G HN 0.092 nan 8.290 nan 0.000 0.512 1036 M N 0.742 120.350 119.600 0.014 0.000 2.108 1036 M HA 0.513 4.992 4.480 -0.002 0.000 0.354 1036 M C 0.107 176.420 176.300 0.023 0.000 1.229 1036 M CA -0.366 54.945 55.300 0.019 0.000 1.081 1036 M CB 1.144 33.756 32.600 0.020 0.000 1.606 1036 M HN 0.450 nan 8.290 nan 0.000 0.467 1045 V N 2.457 122.401 119.914 0.049 0.000 2.353 1045 V HA 0.330 4.449 4.120 -0.002 0.000 0.264 1045 V C -2.032 174.096 176.094 0.057 0.000 1.049 1045 V CA -1.112 61.215 62.300 0.045 0.000 0.896 1045 V CB 0.885 32.729 31.823 0.034 0.000 1.025 1045 V HN 0.408 nan 8.190 nan 0.000 0.475 1046 P HA 0.236 nan 4.420 nan 0.000 0.276 1046 P C -0.657 176.701 177.300 0.097 0.000 1.243 1046 P CA -0.054 63.087 63.100 0.069 0.000 0.768 1046 P CB 1.044 32.778 31.700 0.057 0.000 0.856 1047 L N 6.554 127.839 121.223 0.103 0.000 2.679 1047 L HA 0.250 4.589 4.340 -0.002 0.000 0.238 1047 L C -1.047 175.866 176.870 0.072 0.000 1.330 1047 L CA -1.836 53.105 54.840 0.168 0.000 0.935 1047 L CB 1.316 43.467 42.059 0.153 0.000 1.243 1047 L HN 0.190 nan 8.230 nan 0.000 0.484 1048 P HA -0.207 nan 4.420 nan 0.000 0.217 1048 P C 0.543 177.728 177.300 -0.191 0.000 1.148 1048 P CA 1.569 64.630 63.100 -0.064 0.000 0.834 1048 P CB 0.221 31.895 31.700 -0.043 0.000 0.783 1049 N N -1.110 117.313 118.700 -0.462 0.000 2.336 1049 N HA 0.084 4.823 4.740 -0.002 0.000 0.189 1049 N C -0.369 174.944 175.510 -0.328 0.000 1.113 1049 N CA 0.153 52.862 53.050 -0.570 0.000 0.858 1049 N CB 0.271 38.061 38.487 -1.162 0.000 0.970 1049 N HN 0.040 nan 8.380 nan 0.000 0.471 1050 V N 1.471 121.288 119.914 -0.161 0.000 2.483 1050 V HA 0.323 4.442 4.120 -0.002 0.000 0.297 1050 V C -0.559 175.518 176.094 -0.030 0.000 1.027 1050 V CA -1.320 60.951 62.300 -0.049 0.000 0.855 1050 V CB 1.465 33.307 31.823 0.031 0.000 0.995 1050 V HN 0.241 nan 8.190 nan 0.000 0.424 1051 N N 3.828 122.518 118.700 -0.016 0.000 2.495 1051 N HA 0.526 5.265 4.740 -0.002 0.000 0.280 1051 N C 1.140 176.668 175.510 0.030 0.000 1.168 1051 N CA -0.080 52.978 53.050 0.015 0.000 0.978 1051 N CB 1.368 39.868 38.487 0.021 0.000 1.191 1051 N HN 0.607 nan 8.380 nan 0.000 0.497 1052 A N 0.868 123.754 122.820 0.110 0.000 1.971 1052 A HA -0.225 4.094 4.320 -0.002 0.000 0.222 1052 A C 2.148 179.857 177.584 0.208 0.000 1.182 1052 A CA 2.560 54.749 52.037 0.253 0.000 0.649 1052 A CB -1.624 17.583 19.000 0.346 0.000 0.818 1052 A HN 0.919 nan 8.150 nan 0.000 0.458 1053 A N -0.563 122.330 122.820 0.123 0.000 1.873 1053 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 1053 A C 2.065 179.687 177.584 0.064 0.000 1.186 1053 A CA 1.642 53.736 52.037 0.095 0.000 0.616 1053 A CB -0.394 18.640 19.000 0.056 0.000 0.823 1053 A HN 0.420 nan 8.150 nan 0.000 0.442 1054 I N -0.413 120.176 120.570 0.031 0.000 2.333 1054 I HA -0.113 4.056 4.170 -0.002 0.000 0.246 1054 I C 2.456 178.572 176.117 -0.002 0.000 1.106 1054 I CA 0.830 62.142 61.300 0.020 0.000 1.411 1054 I CB -1.117 36.891 38.000 0.014 0.000 1.082 1054 I HN 0.353 nan 8.210 nan 0.000 0.420 1055 L N 0.930 122.104 121.223 -0.081 0.000 2.043 1055 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 1055 L C 2.669 179.409 176.870 -0.217 0.000 1.075 1055 L CA 1.660 56.366 54.840 -0.223 0.000 0.752 1055 L CB -0.360 41.404 42.059 -0.490 0.000 0.891 1055 L HN 0.219 nan 8.230 nan 0.000 0.432 1056 K N 0.360 120.702 120.400 -0.098 0.000 2.147 1056 K HA -0.255 4.064 4.320 -0.002 0.000 0.205 1056 K C 2.055 178.770 176.600 0.192 0.000 1.049 1056 K CA 1.476 57.863 56.287 0.167 0.000 0.936 1056 K CB 0.086 32.803 32.500 0.362 0.000 0.722 1056 K HN 0.137 nan 8.250 nan 0.000 0.446 1057 K N 0.475 120.972 120.400 0.162 0.000 2.076 1057 K HA 0.016 4.335 4.320 -0.002 0.000 0.204 1057 K C 1.971 178.795 176.600 0.374 0.000 1.051 1057 K CA 0.794 57.233 56.287 0.253 0.000 0.949 1057 K CB -0.199 32.382 32.500 0.135 0.000 0.726 1057 K HN -0.072 nan 8.250 nan 0.000 0.443 1058 V N 1.374 121.419 119.914 0.217 0.000 2.295 1058 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 1058 V C 2.168 178.407 176.094 0.241 0.000 1.049 1058 V CA 1.460 63.875 62.300 0.193 0.000 1.024 1058 V CB -0.442 31.417 31.823 0.060 0.000 0.648 1058 V HN 0.266 nan 8.190 nan 0.000 0.447 1059 I N 0.103 120.775 120.570 0.170 0.000 2.264 1059 I HA -0.310 3.858 4.170 -0.002 0.000 0.248 1059 I C 2.527 178.790 176.117 0.243 0.000 1.111 1059 I CA 1.922 63.327 61.300 0.174 0.000 1.382 1059 I CB -1.170 36.918 38.000 0.147 0.000 1.060 1059 I HN 0.518 nan 8.210 nan 0.000 0.418 1060 Q N -0.018 119.975 119.800 0.322 0.000 2.050 1060 Q HA -0.271 4.068 4.340 -0.002 0.000 0.202 1060 Q C 2.402 178.644 176.000 0.405 0.000 0.980 1060 Q CA 2.061 58.098 55.803 0.390 0.000 0.840 1060 Q CB -0.376 28.676 28.738 0.524 0.000 0.898 1060 Q HN 0.547 nan 8.270 nan 0.000 0.424 1061 W N 0.283 121.675 121.300 0.154 0.000 2.363 1061 W HA -0.203 4.455 4.660 -0.002 0.000 0.296 1061 W C 2.034 178.543 176.519 -0.017 0.000 1.212 1061 W CA 1.276 58.580 57.345 -0.068 0.000 1.260 1061 W CB -0.303 28.923 29.460 -0.389 0.000 1.131 1061 W HN 0.259 nan 8.180 nan 0.000 0.530 1062 C N -0.014 119.469 119.300 0.305 0.000 2.466 1062 C HA -0.170 4.289 4.460 -0.002 0.000 0.278 1062 C C 2.938 177.924 174.990 -0.007 0.000 1.288 1062 C CA 1.973 61.070 59.018 0.132 0.000 1.722 1062 C CB -1.555 26.320 27.740 0.226 0.000 2.017 1062 C HN 0.562 nan 8.230 nan 0.000 0.488 1063 T N -1.876 112.704 114.554 0.043 0.000 2.881 1063 T HA -0.254 4.095 4.350 -0.002 0.000 0.270 1063 T C 1.392 176.031 174.700 -0.102 0.000 1.068 1063 T CA 1.905 64.001 62.100 -0.005 0.000 1.131 1063 T CB -0.759 68.133 68.868 0.041 0.000 0.871 1063 T HN 0.714 nan 8.240 nan 0.000 0.479 1064 H N 0.882 119.796 119.070 -0.260 0.000 2.556 1064 H HA 0.242 4.797 4.556 -0.001 0.000 0.268 1064 H C 0.062 175.096 175.328 -0.490 0.000 0.996 1064 H CA 0.291 56.032 56.048 -0.511 0.000 1.157 1064 H CB -0.092 29.046 29.762 -1.040 0.000 1.355 1064 H HN 0.556 nan 8.280 nan 0.000 0.597 1084 D N -0.542 119.894 120.400 0.061 0.000 2.299 1084 D HA 0.574 5.213 4.640 -0.002 0.000 0.243 1084 D C -0.623 175.730 176.300 0.088 0.000 0.982 1084 D CA -0.421 53.618 54.000 0.065 0.000 0.924 1084 D CB 1.489 42.322 40.800 0.056 0.000 1.238 1084 D HN 0.295 nan 8.370 nan 0.000 0.484 1085 I N 3.170 123.793 120.570 0.089 0.000 2.307 1085 I HA 0.287 4.455 4.170 -0.002 0.000 0.289 1085 I C -1.831 174.361 176.117 0.125 0.000 1.021 1085 I CA -1.748 59.622 61.300 0.117 0.000 1.224 1085 I CB 1.165 39.227 38.000 0.103 0.000 1.376 1085 I HN 0.245 nan 8.210 nan 0.000 0.470 1086 P HA -0.102 nan 4.420 nan 0.000 0.272 1086 P C 1.040 178.437 177.300 0.163 0.000 1.239 1086 P CA -0.147 63.052 63.100 0.166 0.000 0.807 1086 P CB 0.531 32.364 31.700 0.221 0.000 0.951 1087 V N -3.269 116.743 119.914 0.163 0.000 2.951 1087 V HA -0.039 4.080 4.120 -0.002 0.000 0.255 1087 V C 1.764 177.960 176.094 0.169 0.000 1.088 1087 V CA 0.672 63.056 62.300 0.139 0.000 1.109 1087 V CB -1.517 30.378 31.823 0.120 0.000 0.724 1087 V HN 0.562 nan 8.190 nan 0.000 0.471 1088 W N 2.026 123.356 121.300 0.050 0.000 2.443 1088 W HA 0.054 4.714 4.660 -0.000 0.000 0.296 1088 W C 1.796 178.352 176.519 0.062 0.000 1.202 1088 W CA 1.687 59.037 57.345 0.008 0.000 1.312 1088 W CB 0.012 29.408 29.460 -0.106 0.000 1.120 1088 W HN 0.294 nan 8.180 nan 0.000 0.536 1089 D N -0.356 120.179 120.400 0.225 0.000 2.144 1089 D HA -0.246 4.393 4.640 -0.002 0.000 0.200 1089 D C 1.975 178.333 176.300 0.096 0.000 0.978 1089 D CA 1.589 55.692 54.000 0.172 0.000 0.833 1089 D CB -0.598 40.418 40.800 0.360 0.000 0.961 1089 D HN 0.272 nan 8.370 nan 0.000 0.470 1090 Q N -0.161 119.687 119.800 0.081 0.000 2.124 1090 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 1090 Q C 1.801 177.793 176.000 -0.014 0.000 0.977 1090 Q CA 1.334 57.165 55.803 0.046 0.000 0.850 1090 Q CB 0.132 28.902 28.738 0.053 0.000 0.901 1090 Q HN 0.110 nan 8.270 nan 0.000 0.429 1091 E N -0.404 119.752 120.200 -0.074 0.000 2.051 1091 E HA -0.143 4.206 4.350 -0.002 0.000 0.189 1091 E C 1.474 177.960 176.600 -0.191 0.000 0.979 1091 E CA 0.939 57.263 56.400 -0.127 0.000 0.803 1091 E CB -0.394 29.217 29.700 -0.147 0.000 0.761 1091 E HN 0.403 nan 8.360 nan 0.000 0.451 1092 F N 0.631 120.267 119.950 -0.524 0.000 2.202 1092 F HA -0.064 4.462 4.527 -0.001 0.000 0.301 1092 F C 1.285 176.924 175.800 -0.268 0.000 1.082 1092 F CA 1.258 58.924 58.000 -0.557 0.000 1.313 1092 F CB 0.086 38.478 39.000 -1.013 0.000 1.024 1092 F HN 0.035 nan 8.300 nan 0.000 0.495 1093 L N 0.496 121.714 121.223 -0.008 0.000 2.653 1093 L HA 0.086 4.425 4.340 -0.002 0.000 0.231 1093 L C 1.536 178.352 176.870 -0.091 0.000 1.153 1093 L CA 0.078 54.894 54.840 -0.039 0.000 0.933 1093 L CB -0.476 41.646 42.059 0.106 0.000 1.175 1093 L HN 0.012 nan 8.230 nan 0.000 0.473 1094 K N 0.751 121.077 120.400 -0.124 0.000 2.632 1094 K HA 0.059 4.378 4.320 -0.002 0.000 0.196 1094 K C 0.560 177.091 176.600 -0.116 0.000 1.023 1094 K CA -0.130 56.098 56.287 -0.099 0.000 1.098 1094 K CB 0.057 32.501 32.500 -0.092 0.000 0.862 1094 K HN 0.094 nan 8.250 nan 0.000 0.504 1095 V N 1.373 121.199 119.914 -0.145 0.000 3.799 1095 V HA -0.056 4.063 4.120 -0.002 0.000 0.273 1095 V C 0.715 176.752 176.094 -0.094 0.000 0.973 1095 V CA -0.202 62.015 62.300 -0.139 0.000 0.979 1095 V CB 0.401 32.121 31.823 -0.172 0.000 1.242 1095 V HN 0.448 nan 8.190 nan 0.000 0.426 1096 D N -0.654 119.697 120.400 -0.082 0.000 2.326 1096 D HA 0.240 4.879 4.640 -0.002 0.000 0.251 1096 D C -0.549 175.722 176.300 -0.048 0.000 1.023 1096 D CA -0.709 53.251 54.000 -0.066 0.000 0.966 1096 D CB 1.255 42.017 40.800 -0.064 0.000 1.156 1096 D HN 0.530 nan 8.370 nan 0.000 0.494 1097 Q N -0.839 118.933 119.800 -0.048 0.000 2.395 1097 Q HA 0.344 4.683 4.340 -0.002 0.000 0.271 1097 Q C 0.905 176.901 176.000 -0.008 0.000 1.026 1097 Q CA 0.948 56.742 55.803 -0.016 0.000 0.900 1097 Q CB 0.840 29.552 28.738 -0.043 0.000 1.266 1097 Q HN 0.901 nan 8.270 nan 0.000 0.430 1098 G N 0.934 109.769 108.800 0.057 0.000 2.659 1098 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.212 1098 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.212 1098 G C 1.054 176.007 174.900 0.088 0.000 1.226 1098 G CA 0.342 45.452 45.100 0.017 0.000 0.739 1098 G HN 0.585 nan 8.290 nan 0.000 0.528 1099 T N 1.354 115.927 114.554 0.032 0.000 2.812 1099 T HA 0.058 4.407 4.350 -0.002 0.000 0.264 1099 T C 2.274 176.997 174.700 0.039 0.000 1.042 1099 T CA 1.665 63.774 62.100 0.015 0.000 1.140 1099 T CB -0.150 68.693 68.868 -0.042 0.000 0.870 1099 T HN 0.316 nan 8.240 nan 0.000 0.445 1100 L N 0.726 121.976 121.223 0.045 0.000 2.046 1100 L HA 0.092 4.431 4.340 -0.002 0.000 0.208 1100 L C 1.982 178.904 176.870 0.088 0.000 1.077 1100 L CA 1.504 56.372 54.840 0.046 0.000 0.747 1100 L CB -0.884 41.201 42.059 0.043 0.000 0.896 1100 L HN 0.230 nan 8.230 nan 0.000 0.432 1101 F N 0.200 120.139 119.950 -0.017 0.000 2.171 1101 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 1101 F C 2.363 178.152 175.800 -0.018 0.000 1.090 1101 F CA 1.640 59.634 58.000 -0.009 0.000 1.293 1101 F CB -0.078 38.919 39.000 -0.004 0.000 1.013 1101 F HN 0.162 nan 8.300 nan 0.000 0.486 1102 E N 0.372 120.726 120.200 0.257 0.000 2.107 1102 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 1102 E C 2.454 179.073 176.600 0.032 0.000 0.982 1102 E CA 1.049 57.536 56.400 0.146 0.000 0.809 1102 E CB -0.572 29.191 29.700 0.106 0.000 0.756 1102 E HN 0.452 nan 8.360 nan 0.000 0.459 1103 L N 0.604 121.834 121.223 0.012 0.000 2.093 1103 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 1103 L C 2.504 179.327 176.870 -0.078 0.000 1.085 1103 L CA 0.758 55.583 54.840 -0.026 0.000 0.755 1103 L CB -0.308 41.743 42.059 -0.013 0.000 0.904 1103 L HN 0.085 nan 8.230 nan 0.000 0.435 1104 I N -0.421 120.088 120.570 -0.101 0.000 2.226 1104 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 1104 I C 2.340 178.371 176.117 -0.144 0.000 1.100 1104 I CA 1.444 62.656 61.300 -0.147 0.000 1.374 1104 I CB -0.210 37.669 38.000 -0.203 0.000 1.057 1104 I HN 0.237 nan 8.210 nan 0.000 0.413 1105 L N 0.304 121.438 121.223 -0.149 0.000 2.072 1105 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 1105 L C 2.816 179.687 176.870 0.001 0.000 1.079 1105 L CA 1.169 55.952 54.840 -0.095 0.000 0.752 1105 L CB -0.645 41.356 42.059 -0.096 0.000 0.906 1105 L HN 0.193 nan 8.230 nan 0.000 0.436 1106 A N 0.019 122.844 122.820 0.008 0.000 1.930 1106 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 1106 A C 2.516 180.120 177.584 0.034 0.000 1.175 1106 A CA 1.611 53.689 52.037 0.069 0.000 0.627 1106 A CB -0.644 18.376 19.000 0.033 0.000 0.815 1106 A HN 0.380 nan 8.150 nan 0.000 0.443 1107 A N 0.277 123.064 122.820 -0.054 0.000 1.898 1107 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 1107 A C 1.969 179.502 177.584 -0.085 0.000 1.181 1107 A CA 2.055 54.022 52.037 -0.117 0.000 0.620 1107 A CB -0.730 18.154 19.000 -0.193 0.000 0.819 1107 A HN 0.634 nan 8.150 nan 0.000 0.442 1108 N N -1.608 117.059 118.700 -0.055 0.000 2.106 1108 N HA -0.210 4.529 4.740 -0.002 0.000 0.188 1108 N C 1.667 177.175 175.510 -0.003 0.000 1.029 1108 N CA 1.917 54.944 53.050 -0.039 0.000 0.848 1108 N CB -0.443 38.022 38.487 -0.037 0.000 1.007 1108 N HN 0.503 nan 8.380 nan 0.000 0.423 1109 Y N 0.847 121.106 120.300 -0.068 0.000 2.145 1109 Y HA -0.045 4.504 4.550 -0.002 0.000 0.286 1109 Y C 1.764 177.637 175.900 -0.045 0.000 1.145 1109 Y CA 1.562 59.633 58.100 -0.050 0.000 1.148 1109 Y CB -0.460 37.974 38.460 -0.044 0.000 0.981 1109 Y HN 0.122 nan 8.280 nan 0.000 0.507 1110 L N -0.063 121.012 121.223 -0.246 0.000 2.291 1110 L HA -0.082 4.257 4.340 -0.002 0.000 0.214 1110 L C 0.335 177.080 176.870 -0.209 0.000 1.120 1110 L CA 1.317 55.977 54.840 -0.300 0.000 0.799 1110 L CB -0.476 41.510 42.059 -0.123 0.000 0.925 1110 L HN 0.227 nan 8.230 nan 0.000 0.446 1111 D N 0.743 121.052 120.400 -0.151 0.000 3.026 1111 D HA -0.193 4.446 4.640 -0.002 0.000 0.248 1111 D C -0.551 175.697 176.300 -0.086 0.000 1.100 1111 D CA 0.443 54.378 54.000 -0.109 0.000 0.855 1111 D CB -1.052 39.683 40.800 -0.109 0.000 1.011 1111 D HN 0.221 nan 8.370 nan 0.000 0.423 1112 I N 2.242 122.751 120.570 -0.100 0.000 2.555 1112 I HA 0.157 4.326 4.170 -0.002 0.000 0.275 1112 I C 1.388 177.434 176.117 -0.120 0.000 1.082 1112 I CA -0.913 60.329 61.300 -0.097 0.000 1.167 1112 I CB 1.233 39.142 38.000 -0.152 0.000 1.312 1112 I HN -0.088 nan 8.210 nan 0.000 0.493 1113 K N 3.289 123.658 120.400 -0.052 0.000 2.077 1113 K HA -0.196 4.123 4.320 -0.002 0.000 0.213 1113 K C 1.982 178.562 176.600 -0.033 0.000 1.051 1113 K CA 2.161 58.428 56.287 -0.034 0.000 0.929 1113 K CB -0.472 32.031 32.500 0.005 0.000 0.715 1113 K HN 0.725 nan 8.250 nan 0.000 0.451 1114 G N 0.443 109.263 108.800 0.032 0.000 2.459 1114 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.217 1114 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.217 1114 G C 1.535 176.344 174.900 -0.152 0.000 1.183 1114 G CA 0.924 46.106 45.100 0.137 0.000 0.776 1114 G HN 0.302 nan 8.290 nan 0.000 0.552 1115 L N -0.319 120.446 121.223 -0.764 0.000 2.046 1115 L HA -0.047 4.292 4.340 -0.002 0.000 0.208 1115 L C 2.757 179.344 176.870 -0.471 0.000 1.077 1115 L CA 1.073 55.245 54.840 -1.113 0.000 0.747 1115 L CB -0.243 41.033 42.059 -1.305 0.000 0.896 1115 L HN 0.283 nan 8.230 nan 0.000 0.432 1116 L N 0.213 121.252 121.223 -0.306 0.000 1.989 1116 L HA -0.285 4.054 4.340 -0.002 0.000 0.211 1116 L C 2.042 178.842 176.870 -0.117 0.000 1.071 1116 L CA 2.060 56.792 54.840 -0.179 0.000 0.749 1116 L CB -0.920 41.061 42.059 -0.129 0.000 0.890 1116 L HN 0.264 nan 8.230 nan 0.000 0.431 1117 D N -0.713 119.639 120.400 -0.080 0.000 2.092 1117 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 1117 D C 2.321 178.617 176.300 -0.006 0.000 0.994 1117 D CA 1.844 55.829 54.000 -0.025 0.000 0.828 1117 D CB -0.488 40.320 40.800 0.014 0.000 0.963 1117 D HN 0.280 nan 8.370 nan 0.000 0.450 1118 V N 1.206 121.122 119.914 0.003 0.000 2.332 1118 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 1118 V C 2.665 178.772 176.094 0.021 0.000 1.055 1118 V CA 2.308 64.639 62.300 0.051 0.000 1.038 1118 V CB -1.260 30.637 31.823 0.123 0.000 0.651 1118 V HN 0.392 nan 8.190 nan 0.000 0.450 1119 T N -2.968 111.562 114.554 -0.040 0.000 2.812 1119 T HA -0.186 4.163 4.350 -0.002 0.000 0.264 1119 T C 1.933 176.625 174.700 -0.013 0.000 1.042 1119 T CA 1.559 63.643 62.100 -0.027 0.000 1.140 1119 T CB -0.969 67.856 68.868 -0.071 0.000 0.870 1119 T HN 0.443 nan 8.240 nan 0.000 0.445 1120 C N 1.459 120.741 119.300 -0.031 0.000 2.429 1120 C HA 0.072 4.531 4.460 -0.002 0.000 0.277 1120 C C 2.873 177.867 174.990 0.007 0.000 1.262 1120 C CA 0.887 59.893 59.018 -0.020 0.000 1.733 1120 C CB -0.951 26.767 27.740 -0.036 0.000 2.010 1120 C HN 0.665 nan 8.230 nan 0.000 0.483 1121 K N 0.467 120.874 120.400 0.013 0.000 2.032 1121 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 1121 K C 1.902 178.525 176.600 0.039 0.000 1.048 1121 K CA 1.951 58.254 56.287 0.027 0.000 0.927 1121 K CB -0.308 32.214 32.500 0.037 0.000 0.712 1121 K HN 0.447 nan 8.250 nan 0.000 0.441 1122 T N 0.589 115.168 114.554 0.043 0.000 2.803 1122 T HA -0.126 4.223 4.350 -0.002 0.000 0.269 1122 T C 1.784 176.521 174.700 0.061 0.000 1.052 1122 T CA 1.440 63.569 62.100 0.048 0.000 1.136 1122 T CB -0.116 68.779 68.868 0.044 0.000 0.864 1122 T HN 0.017 nan 8.240 nan 0.000 0.467 1123 V N 1.481 121.438 119.914 0.073 0.000 2.379 1123 V HA -0.086 4.033 4.120 -0.002 0.000 0.245 1123 V C 2.887 179.074 176.094 0.155 0.000 1.044 1123 V CA 1.419 63.800 62.300 0.136 0.000 1.036 1123 V CB -1.239 30.665 31.823 0.134 0.000 0.664 1123 V HN 0.510 nan 8.190 nan 0.000 0.453 1124 A N 0.806 123.675 122.820 0.082 0.000 1.883 1124 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 1124 A C 2.021 179.648 177.584 0.071 0.000 1.186 1124 A CA 2.144 54.214 52.037 0.056 0.000 0.624 1124 A CB -0.795 18.218 19.000 0.023 0.000 0.822 1124 A HN 0.583 nan 8.150 nan 0.000 0.444 1125 N N -0.312 118.426 118.700 0.063 0.000 2.430 1125 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 1125 N C 1.496 177.049 175.510 0.071 0.000 1.032 1125 N CA 1.475 54.557 53.050 0.053 0.000 0.893 1125 N CB -0.436 38.077 38.487 0.042 0.000 0.957 1125 N HN 0.621 nan 8.380 nan 0.000 0.442 1126 M N -0.433 119.239 119.600 0.120 0.000 2.492 1126 M HA 0.065 4.544 4.480 -0.002 0.000 0.262 1126 M C 1.501 177.940 176.300 0.233 0.000 1.090 1126 M CA 0.805 56.190 55.300 0.141 0.000 1.110 1126 M CB 0.112 32.796 32.600 0.140 0.000 1.407 1126 M HN 0.059 nan 8.290 nan 0.000 0.470 1127 I N -0.732 119.962 120.570 0.206 0.000 2.927 1127 I HA -0.031 4.138 4.170 -0.002 0.000 0.268 1127 I C 0.514 176.663 176.117 0.053 0.000 1.153 1127 I CA 0.149 61.532 61.300 0.139 0.000 1.459 1127 I CB -0.039 37.979 38.000 0.029 0.000 1.149 1127 I HN 0.041 nan 8.210 nan 0.000 0.443 1128 K N 2.491 122.909 120.400 0.031 0.000 2.405 1128 K HA 0.121 4.440 4.320 -0.002 0.000 0.273 1128 K C 0.695 177.291 176.600 -0.005 0.000 1.116 1128 K CA 0.957 57.242 56.287 -0.004 0.000 1.155 1128 K CB -0.146 32.354 32.500 -0.001 0.000 0.858 1128 K HN 0.538 nan 8.250 nan 0.000 0.477 1129 G N 2.299 111.082 108.800 -0.028 0.000 2.200 1129 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.145 1129 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.145 1129 G C 0.336 175.229 174.900 -0.012 0.000 1.021 1129 G CA 0.016 45.105 45.100 -0.017 0.000 0.720 1129 G HN 0.671 nan 8.290 nan 0.000 0.494 1130 K N -1.865 118.521 120.400 -0.024 0.000 8.616 1130 K HA -0.199 4.120 4.320 -0.002 0.000 0.323 1130 K C 0.754 177.347 176.600 -0.013 0.000 1.244 1130 K CA 1.355 57.625 56.287 -0.029 0.000 1.244 1130 K CB -1.886 30.588 32.500 -0.043 0.000 0.594 1130 K HN 0.723 nan 8.250 nan 0.000 0.795 1131 T N 3.971 118.525 114.554 -0.001 0.000 2.872 1131 T HA -0.057 4.292 4.350 -0.002 0.000 0.292 1131 T C -1.738 172.975 174.700 0.022 0.000 1.036 1131 T CA -0.018 62.088 62.100 0.010 0.000 1.136 1131 T CB 0.602 69.480 68.868 0.017 0.000 1.052 1131 T HN 0.306 nan 8.240 nan 0.000 0.512 1132 P HA -0.095 nan 4.420 nan 0.000 0.217 1132 P C 1.054 178.387 177.300 0.056 0.000 1.150 1132 P CA 1.125 64.248 63.100 0.039 0.000 0.832 1132 P CB 0.262 31.987 31.700 0.041 0.000 0.787 1133 E N 0.500 120.729 120.200 0.048 0.000 2.110 1133 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 1133 E C 2.031 178.662 176.600 0.051 0.000 0.988 1133 E CA 1.191 57.620 56.400 0.049 0.000 0.804 1133 E CB -0.580 29.143 29.700 0.038 0.000 0.745 1133 E HN 0.483 nan 8.360 nan 0.000 0.458 1134 E N 0.149 120.377 120.200 0.048 0.000 2.216 1134 E HA -0.030 4.319 4.350 -0.002 0.000 0.192 1134 E C 1.977 178.627 176.600 0.084 0.000 0.988 1134 E CA 0.431 56.861 56.400 0.050 0.000 0.834 1134 E CB -0.008 29.714 29.700 0.037 0.000 0.772 1134 E HN 0.295 nan 8.360 nan 0.000 0.479 1135 I N 1.105 121.737 120.570 0.103 0.000 2.361 1135 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 1135 I C 2.333 178.600 176.117 0.251 0.000 1.133 1135 I CA 1.070 62.479 61.300 0.181 0.000 1.413 1135 I CB -0.196 37.864 38.000 0.102 0.000 1.073 1135 I HN 0.046 nan 8.210 nan 0.000 0.424 1136 R N 0.821 121.410 120.500 0.149 0.000 2.057 1136 R HA -0.062 4.277 4.340 -0.002 0.000 0.229 1136 R C 2.242 178.610 176.300 0.113 0.000 1.136 1136 R CA 0.798 56.980 56.100 0.137 0.000 0.952 1136 R CB -0.281 30.070 30.300 0.084 0.000 0.848 1136 R HN 0.113 nan 8.270 nan 0.000 0.430 1137 K N 0.317 120.758 120.400 0.069 0.000 2.228 1137 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 1137 K C 1.824 178.422 176.600 -0.003 0.000 1.045 1137 K CA 1.630 57.935 56.287 0.029 0.000 0.931 1137 K CB -0.321 32.190 32.500 0.018 0.000 0.727 1137 K HN 0.275 nan 8.250 nan 0.000 0.458 1138 T N -0.515 114.043 114.554 0.008 0.000 3.009 1138 T HA 0.064 4.413 4.350 -0.002 0.000 0.258 1138 T C 1.116 175.606 174.700 -0.350 0.000 1.063 1138 T CA 0.619 62.620 62.100 -0.164 0.000 1.139 1138 T CB -0.021 68.738 68.868 -0.183 0.000 0.890 1138 T HN 0.105 nan 8.240 nan 0.000 0.471 1139 F N 1.009 120.958 119.950 -0.000 0.000 2.661 1139 F HA 0.381 4.908 4.527 -0.001 0.000 0.306 1139 F C 1.382 177.179 175.800 -0.006 0.000 1.094 1139 F CA -0.578 57.422 58.000 0.001 0.000 1.254 1139 F CB -0.048 38.956 39.000 0.008 0.000 1.040 1139 F HN 0.034 nan 8.300 nan 0.000 0.562 1140 N N 1.298 120.065 118.700 0.112 0.000 3.794 1140 N HA -0.305 4.434 4.740 -0.002 0.000 0.224 1140 N C 0.079 175.636 175.510 0.078 0.000 0.354 1140 N CA 1.748 54.837 53.050 0.064 0.000 2.448 1140 N CB -1.024 37.487 38.487 0.040 0.000 1.499 1140 N HN 0.104 nan 8.380 nan 0.000 0.344 1141 I N 0.489 121.101 120.570 0.070 0.000 8.627 1141 I HA -0.308 3.861 4.170 -0.002 0.000 0.126 1141 I C 0.281 176.409 176.117 0.018 0.000 1.766 1141 I CA 1.234 62.559 61.300 0.041 0.000 2.166 1141 I CB -0.398 37.634 38.000 0.054 0.000 3.699 1141 I HN 0.562 nan 8.210 nan 0.000 0.207 1142 K N 5.334 125.726 120.400 -0.013 0.000 2.259 1142 K HA 0.303 4.622 4.320 -0.002 0.000 0.252 1142 K C -0.020 176.551 176.600 -0.048 0.000 0.936 1142 K CA -0.839 55.436 56.287 -0.021 0.000 0.810 1142 K CB 1.357 33.840 32.500 -0.029 0.000 1.143 1142 K HN 0.578 nan 8.250 nan 0.000 0.427 1143 N N 4.033 122.724 118.700 -0.015 0.000 2.498 1143 N HA -0.056 4.683 4.740 -0.002 0.000 0.277 1143 N C -0.609 174.861 175.510 -0.067 0.000 1.208 1143 N CA 0.048 53.096 53.050 -0.002 0.000 1.029 1143 N CB 0.324 38.862 38.487 0.086 0.000 1.403 1143 N HN 0.591 nan 8.380 nan 0.000 0.500 1144 D N 2.304 122.564 120.400 -0.234 0.000 2.413 1144 D HA -0.026 4.613 4.640 -0.002 0.000 0.237 1144 D C -0.179 175.969 176.300 -0.252 0.000 1.171 1144 D CA -0.232 53.635 54.000 -0.222 0.000 0.839 1144 D CB -0.728 39.929 40.800 -0.238 0.000 0.950 1144 D HN 0.245 nan 8.370 nan 0.000 0.499 1145 F N 1.509 121.461 119.950 0.003 0.000 2.394 1145 F HA 0.211 4.736 4.527 -0.003 0.000 0.340 1145 F C 1.632 177.434 175.800 0.003 0.000 1.105 1145 F CA -0.928 57.073 58.000 0.003 0.000 1.124 1145 F CB 1.470 40.472 39.000 0.003 0.000 1.145 1145 F HN -0.194 nan 8.300 nan 0.000 0.505 1146 T N -0.759 113.925 114.554 0.217 0.000 2.849 1146 T HA 0.128 4.477 4.350 -0.002 0.000 0.284 1146 T C 1.158 175.919 174.700 0.102 0.000 1.004 1146 T CA -0.788 61.383 62.100 0.117 0.000 1.021 1146 T CB 1.217 70.135 68.868 0.083 0.000 1.013 1146 T HN 0.607 nan 8.240 nan 0.000 0.527 1147 E N 1.189 121.426 120.200 0.063 0.000 2.082 1147 E HA -0.263 4.086 4.350 -0.002 0.000 0.215 1147 E C 1.932 178.548 176.600 0.026 0.000 1.048 1147 E CA 2.394 58.819 56.400 0.040 0.000 0.869 1147 E CB -0.312 29.405 29.700 0.028 0.000 0.773 1147 E HN 0.864 nan 8.360 nan 0.000 0.466 1148 E N 0.427 120.642 120.200 0.025 0.000 2.031 1148 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 1148 E C 2.196 178.794 176.600 -0.002 0.000 0.994 1148 E CA 1.120 57.526 56.400 0.010 0.000 0.800 1148 E CB -0.153 29.555 29.700 0.015 0.000 0.752 1148 E HN 0.317 nan 8.360 nan 0.000 0.447 1149 E N 0.676 120.894 120.200 0.029 0.000 2.070 1149 E HA -0.296 4.052 4.350 -0.002 0.000 0.197 1149 E C 2.186 178.697 176.600 -0.149 0.000 1.004 1149 E CA 1.399 57.809 56.400 0.017 0.000 0.805 1149 E CB -0.100 29.710 29.700 0.183 0.000 0.744 1149 E HN 0.288 nan 8.360 nan 0.000 0.451 1150 E N 0.555 120.676 120.200 -0.133 0.000 2.085 1150 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 1150 E C 2.019 178.484 176.600 -0.225 0.000 0.994 1150 E CA 1.131 57.349 56.400 -0.303 0.000 0.801 1150 E CB -0.090 29.563 29.700 -0.079 0.000 0.743 1150 E HN 0.238 nan 8.360 nan 0.000 0.453 1151 A N 0.838 123.590 122.820 -0.113 0.000 1.851 1151 A HA -0.320 3.999 4.320 -0.002 0.000 0.216 1151 A C 2.206 179.732 177.584 -0.096 0.000 1.195 1151 A CA 2.076 54.065 52.037 -0.080 0.000 0.622 1151 A CB -1.001 17.973 19.000 -0.043 0.000 0.831 1151 A HN 0.398 nan 8.150 nan 0.000 0.444 1152 Q N -0.065 119.678 119.800 -0.095 0.000 2.077 1152 Q HA -0.156 4.183 4.340 -0.002 0.000 0.206 1152 Q C 1.826 177.756 176.000 -0.118 0.000 0.989 1152 Q CA 2.579 58.331 55.803 -0.084 0.000 0.853 1152 Q CB -0.741 27.959 28.738 -0.063 0.000 0.907 1152 Q HN 0.347 nan 8.270 nan 0.000 0.418 1153 V N 0.688 120.473 119.914 -0.215 0.000 2.407 1153 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 1153 V C 2.370 178.360 176.094 -0.173 0.000 1.055 1153 V CA 2.221 64.369 62.300 -0.252 0.000 1.049 1153 V CB -0.575 30.914 31.823 -0.557 0.000 0.662 1153 V HN 0.372 nan 8.190 nan 0.000 0.455 1154 R N 0.078 120.480 120.500 -0.164 0.000 2.092 1154 R HA -0.172 4.167 4.340 -0.002 0.000 0.231 1154 R C 2.403 178.676 176.300 -0.045 0.000 1.119 1154 R CA 1.572 57.617 56.100 -0.091 0.000 0.970 1154 R CB -0.307 29.946 30.300 -0.078 0.000 0.864 1154 R HN 0.481 nan 8.270 nan 0.000 0.440 1155 K N 1.411 121.782 120.400 -0.048 0.000 1.984 1155 K HA -0.169 4.150 4.320 -0.002 0.000 0.209 1155 K C 1.881 178.473 176.600 -0.014 0.000 1.046 1155 K CA 1.467 57.739 56.287 -0.025 0.000 0.934 1155 K CB 0.038 32.521 32.500 -0.028 0.000 0.717 1155 K HN 0.086 nan 8.250 nan 0.000 0.438 1156 E N 0.192 120.378 120.200 -0.024 0.000 2.097 1156 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 1156 E C 0.638 177.246 176.600 0.013 0.000 1.000 1156 E CA 1.152 57.546 56.400 -0.009 0.000 0.804 1156 E CB 0.039 29.727 29.700 -0.019 0.000 0.740 1156 E HN 0.357 nan 8.360 nan 0.000 0.454 1157 N N 1.283 119.990 118.700 0.012 0.000 2.376 1157 N HA -0.015 4.724 4.740 -0.002 0.000 0.249 1157 N C -0.445 175.118 175.510 0.089 0.000 1.140 1157 N CA -0.004 53.075 53.050 0.048 0.000 0.870 1157 N CB 0.647 39.146 38.487 0.020 0.000 1.124 1157 N HN 0.120 nan 8.380 nan 0.000 0.505 1158 Q N 0.981 120.827 119.800 0.078 0.000 2.289 1158 Q HA -0.014 4.325 4.340 -0.002 0.000 0.273 1158 Q C -0.887 175.222 176.000 0.183 0.000 1.029 1158 Q CA 0.069 55.931 55.803 0.098 0.000 0.896 1158 Q CB 0.645 29.408 28.738 0.042 0.000 1.182 1158 Q HN 0.289 nan 8.270 nan 0.000 0.385 1159 W N 6.026 127.319 121.300 -0.012 0.000 2.551 1159 W HA 0.517 5.176 4.660 -0.002 0.000 0.330 1159 W C -0.612 175.903 176.519 -0.006 0.000 1.063 1159 W CA -0.390 56.950 57.345 -0.007 0.000 1.222 1159 W CB 0.871 30.328 29.460 -0.005 0.000 1.349 1159 W HN 0.890 nan 8.180 nan 0.000 0.536 1160 C N 0.000 118.964 119.300 -0.560 0.000 2.653 1160 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 1160 C CA 0.000 58.789 59.018 -0.381 0.000 1.963 1160 C CB 0.000 27.662 27.740 -0.130 0.000 2.134 1160 C HN 0.000 nan 8.230 nan 0.000 0.568