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 1orj_1_A DATA FIRST_RESID 1002 DATA SEQUENCE RNIAEAYFQN MVETATPLEQ IILLYDKAIE CLERAIEIYD QVNELEKRKE DATA SEQUENCE FVENIDRVYD IISALKSFLD HEKGKEIAKN LDTIYTIILN TLVKVDKTKE DATA SEQUENCE ELQKILEILK DLREAWEEVK KKVHHH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1002 R C 0.000 176.230 176.300 -0.117 0.000 0.893 1002 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 1002 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 1003 N N 3.250 121.882 118.700 -0.114 0.000 1.552 1003 N HA -0.212 4.529 4.740 0.002 0.000 0.350 1003 N C 0.642 176.042 175.510 -0.184 0.000 1.219 1003 N CA 0.631 53.602 53.050 -0.131 0.000 0.832 1003 N CB 0.216 38.658 38.487 -0.075 0.000 1.073 1003 N HN 0.741 nan 8.380 nan 0.000 0.518 1004 I N 2.799 123.174 120.570 -0.326 0.000 2.830 1004 I HA -0.177 3.994 4.170 0.002 0.000 0.263 1004 I C 1.770 177.646 176.117 -0.400 0.000 1.230 1004 I CA 1.015 62.045 61.300 -0.450 0.000 1.480 1004 I CB -0.153 37.389 38.000 -0.763 0.000 1.095 1004 I HN 0.666 nan 8.210 nan 0.000 0.455 1005 A N 0.346 123.010 122.820 -0.261 0.000 2.076 1005 A HA -0.214 4.107 4.320 0.002 0.000 0.220 1005 A C 2.070 179.812 177.584 0.264 0.000 1.160 1005 A CA 1.385 53.564 52.037 0.237 0.000 0.653 1005 A CB -0.485 18.698 19.000 0.305 0.000 0.801 1005 A HN 0.470 nan 8.150 nan 0.000 0.455 1006 E N -0.243 120.001 120.200 0.074 0.000 2.338 1006 E HA -0.069 4.282 4.350 0.002 0.000 0.197 1006 E C 2.189 178.775 176.600 -0.025 0.000 1.007 1006 E CA 0.795 57.224 56.400 0.048 0.000 0.849 1006 E CB -0.294 29.402 29.700 -0.006 0.000 0.774 1006 E HN 0.633 nan 8.360 nan 0.000 0.506 1007 A N -0.016 122.758 122.820 -0.076 0.000 1.902 1007 A HA -0.182 4.139 4.320 0.002 0.000 0.217 1007 A C 1.529 178.812 177.584 -0.503 0.000 1.181 1007 A CA 1.341 53.208 52.037 -0.283 0.000 0.623 1007 A CB -0.353 18.470 19.000 -0.295 0.000 0.818 1007 A HN 0.237 nan 8.150 nan 0.000 0.443 1008 Y N -3.146 117.071 120.300 -0.139 0.000 2.581 1008 Y HA 0.398 4.954 4.550 0.010 0.000 0.271 1008 Y C 0.130 175.683 175.900 -0.579 0.000 1.100 1008 Y CA -0.498 57.274 58.100 -0.547 0.000 1.281 1008 Y CB 0.326 38.049 38.460 -1.227 0.000 1.237 1008 Y HN 0.182 nan 8.280 nan 0.000 0.514 1009 F N 0.489 120.598 119.950 0.264 0.000 2.598 1009 F HA 0.415 4.948 4.527 0.010 0.000 0.327 1009 F C 0.058 175.922 175.800 0.107 0.000 1.057 1009 F CA -1.959 56.146 58.000 0.175 0.000 0.957 1009 F CB 0.905 40.024 39.000 0.197 0.000 1.278 1009 F HN -0.243 nan 8.300 nan 0.000 0.484 1010 Q N 1.294 121.278 119.800 0.307 0.000 2.259 1010 Q HA 0.268 4.609 4.340 0.002 0.000 0.246 1010 Q C 0.555 176.640 176.000 0.142 0.000 0.920 1010 Q CA -0.694 55.209 55.803 0.168 0.000 0.895 1010 Q CB 1.219 30.031 28.738 0.122 0.000 1.220 1010 Q HN 0.658 nan 8.270 nan 0.000 0.439 1011 N N 2.271 121.028 118.700 0.095 0.000 2.051 1011 N HA -0.183 4.558 4.740 0.002 0.000 0.199 1011 N C 0.853 176.399 175.510 0.061 0.000 1.045 1011 N CA 1.849 54.939 53.050 0.067 0.000 0.884 1011 N CB -0.084 38.429 38.487 0.043 0.000 1.082 1011 N HN 0.717 nan 8.380 nan 0.000 0.495 1012 M N 1.674 121.306 119.600 0.054 0.000 2.752 1012 M HA 0.128 4.609 4.480 0.002 0.000 0.216 1012 M C -0.516 175.816 176.300 0.054 0.000 1.261 1012 M CA -0.101 55.231 55.300 0.053 0.000 1.020 1012 M CB -0.653 31.977 32.600 0.051 0.000 1.686 1012 M HN -0.149 nan 8.290 nan 0.000 0.447 1013 V N 1.033 120.977 119.914 0.050 0.000 2.583 1013 V HA 0.092 4.213 4.120 0.002 0.000 0.287 1013 V C 1.259 177.367 176.094 0.024 0.000 1.051 1013 V CA -0.039 62.277 62.300 0.026 0.000 1.010 1013 V CB 1.182 33.005 31.823 0.001 0.000 0.988 1013 V HN 0.448 nan 8.190 nan 0.000 0.478 1014 E N 1.018 121.231 120.200 0.022 0.000 2.539 1014 E HA 0.091 4.442 4.350 0.002 0.000 0.215 1014 E C 0.074 176.685 176.600 0.019 0.000 0.965 1014 E CA -0.024 56.401 56.400 0.042 0.000 1.019 1014 E CB 0.861 30.594 29.700 0.056 0.000 1.059 1014 E HN 0.704 nan 8.360 nan 0.000 0.496 1015 T N 1.364 115.906 114.554 -0.020 0.000 2.769 1015 T HA 0.224 4.575 4.350 0.002 0.000 0.293 1015 T C 0.842 175.499 174.700 -0.072 0.000 0.931 1015 T CA 0.054 62.132 62.100 -0.038 0.000 1.139 1015 T CB 1.328 70.167 68.868 -0.048 0.000 0.881 1015 T HN 0.066 nan 8.240 nan 0.000 0.532 1016 A N 3.192 126.001 122.820 -0.018 0.000 2.308 1016 A HA 0.153 4.474 4.320 0.002 0.000 0.217 1016 A C 2.229 179.785 177.584 -0.047 0.000 1.216 1016 A CA 0.070 52.101 52.037 -0.010 0.000 0.864 1016 A CB -0.414 18.695 19.000 0.181 0.000 0.902 1016 A HN 0.734 nan 8.150 nan 0.000 0.499 1017 T N 1.702 116.226 114.554 -0.050 0.000 2.708 1017 T HA -0.087 4.264 4.350 0.002 0.000 0.266 1017 T C -0.358 174.305 174.700 -0.063 0.000 1.037 1017 T CA 2.030 64.106 62.100 -0.041 0.000 1.146 1017 T CB -0.967 67.882 68.868 -0.031 0.000 0.865 1017 T HN 0.406 nan 8.240 nan 0.000 0.435 1018 P HA 0.019 nan 4.420 nan 0.000 0.217 1018 P C 1.610 178.889 177.300 -0.034 0.000 1.151 1018 P CA 0.439 63.504 63.100 -0.058 0.000 0.828 1018 P CB -0.173 31.486 31.700 -0.067 0.000 0.788 1019 L N 0.684 121.763 121.223 -0.240 0.000 2.083 1019 L HA -0.124 4.217 4.340 0.002 0.000 0.209 1019 L C 1.809 178.663 176.870 -0.026 0.000 1.083 1019 L CA 1.924 56.714 54.840 -0.084 0.000 0.752 1019 L CB -1.471 40.514 42.059 -0.125 0.000 0.899 1019 L HN -0.055 nan 8.230 nan 0.000 0.433 1020 E N -0.905 119.275 120.200 -0.033 0.000 2.150 1020 E HA -0.193 4.158 4.350 0.002 0.000 0.193 1020 E C 2.032 178.620 176.600 -0.019 0.000 0.985 1020 E CA 1.014 57.406 56.400 -0.014 0.000 0.814 1020 E CB -0.122 29.579 29.700 0.003 0.000 0.752 1020 E HN 0.637 nan 8.360 nan 0.000 0.466 1021 Q N 0.402 120.190 119.800 -0.020 0.000 2.079 1021 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 1021 Q C 2.310 178.275 176.000 -0.058 0.000 0.974 1021 Q CA 0.836 56.627 55.803 -0.019 0.000 0.840 1021 Q CB -0.147 28.593 28.738 0.003 0.000 0.898 1021 Q HN 0.316 nan 8.270 nan 0.000 0.430 1022 I N 1.279 121.777 120.570 -0.121 0.000 2.163 1022 I HA -0.246 3.925 4.170 0.002 0.000 0.243 1022 I C 2.475 178.519 176.117 -0.122 0.000 1.085 1022 I CA 1.136 62.273 61.300 -0.272 0.000 1.347 1022 I CB -1.129 36.483 38.000 -0.646 0.000 1.044 1022 I HN 0.142 nan 8.210 nan 0.000 0.408 1023 I N -0.071 120.431 120.570 -0.113 0.000 2.361 1023 I HA -0.287 3.884 4.170 0.002 0.000 0.251 1023 I C 2.579 178.727 176.117 0.051 0.000 1.133 1023 I CA 0.848 62.139 61.300 -0.014 0.000 1.413 1023 I CB -0.207 37.792 38.000 -0.002 0.000 1.073 1023 I HN 0.205 nan 8.210 nan 0.000 0.424 1024 L N 0.235 121.465 121.223 0.012 0.000 2.046 1024 L HA -0.220 4.121 4.340 0.002 0.000 0.208 1024 L C 2.527 179.396 176.870 -0.001 0.000 1.077 1024 L CA 1.797 56.643 54.840 0.010 0.000 0.747 1024 L CB -0.470 41.585 42.059 -0.006 0.000 0.896 1024 L HN 0.323 nan 8.230 nan 0.000 0.432 1025 L N -1.871 119.331 121.223 -0.035 0.000 2.017 1025 L HA -0.285 4.056 4.340 0.002 0.000 0.208 1025 L C 2.570 179.373 176.870 -0.111 0.000 1.073 1025 L CA 1.432 56.203 54.840 -0.114 0.000 0.745 1025 L CB -0.726 41.206 42.059 -0.213 0.000 0.894 1025 L HN 0.164 nan 8.230 nan 0.000 0.432 1026 Y N 0.569 120.807 120.300 -0.103 0.000 2.128 1026 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 1026 Y C 2.501 178.391 175.900 -0.016 0.000 1.154 1026 Y CA 1.709 59.785 58.100 -0.041 0.000 1.149 1026 Y CB -0.407 38.050 38.460 -0.006 0.000 0.976 1026 Y HN 0.230 nan 8.280 nan 0.000 0.505 1027 D N -0.082 120.408 120.400 0.150 0.000 2.126 1027 D HA -0.218 4.424 4.640 0.002 0.000 0.190 1027 D C 2.113 178.437 176.300 0.039 0.000 1.001 1027 D CA 1.714 55.764 54.000 0.083 0.000 0.841 1027 D CB -0.284 40.550 40.800 0.056 0.000 0.949 1027 D HN 0.110 nan 8.370 nan 0.000 0.446 1028 K N 0.744 121.147 120.400 0.006 0.000 2.097 1028 K HA 0.044 4.365 4.320 0.002 0.000 0.205 1028 K C 1.748 178.330 176.600 -0.031 0.000 1.050 1028 K CA 1.401 57.677 56.287 -0.018 0.000 0.938 1028 K CB -0.460 32.016 32.500 -0.039 0.000 0.718 1028 K HN 0.038 nan 8.250 nan 0.000 0.442 1029 A N 0.342 123.130 122.820 -0.054 0.000 1.930 1029 A HA -0.036 4.285 4.320 0.002 0.000 0.217 1029 A C 2.223 179.796 177.584 -0.018 0.000 1.175 1029 A CA 1.467 53.463 52.037 -0.068 0.000 0.627 1029 A CB -0.533 18.385 19.000 -0.137 0.000 0.815 1029 A HN 0.330 nan 8.150 nan 0.000 0.443 1030 I N -0.520 120.063 120.570 0.022 0.000 2.233 1030 I HA -0.218 3.953 4.170 0.002 0.000 0.243 1030 I C 2.546 178.682 176.117 0.032 0.000 1.093 1030 I CA 1.603 62.931 61.300 0.047 0.000 1.380 1030 I CB -0.184 37.867 38.000 0.085 0.000 1.067 1030 I HN 0.535 nan 8.210 nan 0.000 0.413 1031 E N 0.476 120.691 120.200 0.025 0.000 2.118 1031 E HA -0.262 4.089 4.350 0.002 0.000 0.195 1031 E C 2.219 178.825 176.600 0.009 0.000 0.992 1031 E CA 1.733 58.145 56.400 0.019 0.000 0.804 1031 E CB -0.038 29.672 29.700 0.016 0.000 0.741 1031 E HN 0.557 nan 8.360 nan 0.000 0.458 1032 C N 0.713 120.010 119.300 -0.006 0.000 2.464 1032 C HA 0.070 4.531 4.460 0.002 0.000 0.278 1032 C C 2.585 177.560 174.990 -0.025 0.000 1.375 1032 C CA -0.055 58.951 59.018 -0.021 0.000 1.761 1032 C CB -0.877 26.839 27.740 -0.040 0.000 1.944 1032 C HN 0.520 nan 8.230 nan 0.000 0.509 1033 L N 0.856 122.070 121.223 -0.014 0.000 2.109 1033 L HA -0.122 4.219 4.340 0.002 0.000 0.207 1033 L C 2.587 179.473 176.870 0.027 0.000 1.086 1033 L CA 1.652 56.490 54.840 -0.004 0.000 0.760 1033 L CB -0.471 41.594 42.059 0.011 0.000 0.910 1033 L HN 0.450 nan 8.230 nan 0.000 0.437 1034 E N -0.486 119.734 120.200 0.033 0.000 2.051 1034 E HA -0.295 4.056 4.350 0.002 0.000 0.192 1034 E C 2.128 178.763 176.600 0.060 0.000 0.991 1034 E CA 1.114 57.542 56.400 0.046 0.000 0.799 1034 E CB -0.040 29.683 29.700 0.039 0.000 0.748 1034 E HN 0.237 nan 8.360 nan 0.000 0.449 1035 R N 1.376 121.905 120.500 0.048 0.000 2.080 1035 R HA -0.135 4.206 4.340 0.002 0.000 0.236 1035 R C 2.037 178.403 176.300 0.111 0.000 1.137 1035 R CA 1.950 58.087 56.100 0.062 0.000 0.943 1035 R CB -0.867 29.456 30.300 0.038 0.000 0.846 1035 R HN 0.144 nan 8.270 nan 0.000 0.431 1036 A N 0.223 123.095 122.820 0.087 0.000 1.972 1036 A HA -0.081 4.240 4.320 0.002 0.000 0.219 1036 A C 2.362 180.184 177.584 0.397 0.000 1.169 1036 A CA 1.669 53.811 52.037 0.174 0.000 0.635 1036 A CB -0.588 18.296 19.000 -0.193 0.000 0.810 1036 A HN 0.415 nan 8.150 nan 0.000 0.446 1037 I N -0.996 119.713 120.570 0.231 0.000 2.252 1037 I HA -0.216 3.955 4.170 0.002 0.000 0.245 1037 I C 2.487 178.724 176.117 0.200 0.000 1.102 1037 I CA 1.485 62.917 61.300 0.221 0.000 1.385 1037 I CB -0.314 37.750 38.000 0.106 0.000 1.064 1037 I HN 0.444 nan 8.210 nan 0.000 0.414 1038 E N 1.163 121.454 120.200 0.152 0.000 2.130 1038 E HA -0.223 4.128 4.350 0.002 0.000 0.196 1038 E C 1.766 178.443 176.600 0.129 0.000 0.998 1038 E CA 1.353 57.821 56.400 0.114 0.000 0.806 1038 E CB 0.032 29.784 29.700 0.088 0.000 0.738 1038 E HN 0.635 nan 8.360 nan 0.000 0.459 1039 I N -1.991 118.686 120.570 0.179 0.000 3.927 1039 I HA 0.104 4.275 4.170 0.002 0.000 0.332 1039 I C 1.260 177.441 176.117 0.107 0.000 1.485 1039 I CA -0.332 61.052 61.300 0.140 0.000 1.131 1039 I CB -0.248 37.836 38.000 0.139 0.000 1.092 1039 I HN 0.004 nan 8.210 nan 0.000 0.410 1040 Y N 2.654 122.961 120.300 0.012 0.000 2.165 1040 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 1040 Y C 1.900 177.657 175.900 -0.239 0.000 1.155 1040 Y CA 2.030 60.000 58.100 -0.216 0.000 1.164 1040 Y CB 0.018 38.440 38.460 -0.064 0.000 0.978 1040 Y HN 0.270 nan 8.280 nan 0.000 0.513 1041 D N -0.302 120.136 120.400 0.063 0.000 2.363 1041 D HA -0.089 4.552 4.640 0.002 0.000 0.220 1041 D C 0.807 177.057 176.300 -0.083 0.000 0.994 1041 D CA 0.924 54.932 54.000 0.013 0.000 0.890 1041 D CB -0.047 40.799 40.800 0.077 0.000 0.906 1041 D HN 0.628 nan 8.370 nan 0.000 0.530 1042 Q N 0.245 119.982 119.800 -0.105 0.000 2.189 1042 Q HA 0.098 4.439 4.340 0.002 0.000 0.221 1042 Q C 1.414 177.336 176.000 -0.130 0.000 0.848 1042 Q CA -0.066 55.685 55.803 -0.087 0.000 1.007 1042 Q CB 0.897 29.613 28.738 -0.036 0.000 1.116 1042 Q HN 0.106 nan 8.270 nan 0.000 0.481 1043 V N -2.713 117.059 119.914 -0.236 0.000 3.630 1043 V HA -0.068 4.053 4.120 0.002 0.000 0.273 1043 V C 1.539 177.533 176.094 -0.166 0.000 1.248 1043 V CA 1.018 63.169 62.300 -0.247 0.000 1.170 1043 V CB -0.768 30.775 31.823 -0.465 0.000 0.899 1043 V HN 0.441 nan 8.190 nan 0.000 0.457 1044 N N 1.440 120.063 118.700 -0.129 0.000 2.135 1044 N HA -0.163 4.578 4.740 0.002 0.000 0.186 1044 N C 0.808 176.281 175.510 -0.062 0.000 1.027 1044 N CA 0.601 53.598 53.050 -0.088 0.000 0.849 1044 N CB -0.051 38.393 38.487 -0.071 0.000 1.002 1044 N HN 0.647 nan 8.380 nan 0.000 0.425 1045 E N 1.457 121.625 120.200 -0.054 0.000 2.786 1045 E HA -0.148 4.204 4.350 0.002 0.000 0.229 1045 E C 1.036 177.618 176.600 -0.030 0.000 1.181 1045 E CA -0.167 56.212 56.400 -0.036 0.000 0.945 1045 E CB 0.016 29.698 29.700 -0.030 0.000 1.004 1045 E HN 0.363 nan 8.360 nan 0.000 0.515 1046 L N 3.693 124.902 121.223 -0.024 0.000 2.263 1046 L HA -0.244 4.097 4.340 0.002 0.000 0.216 1046 L C 1.772 178.639 176.870 -0.005 0.000 1.111 1046 L CA 1.698 56.528 54.840 -0.017 0.000 0.773 1046 L CB 0.078 42.129 42.059 -0.013 0.000 0.906 1046 L HN 0.489 nan 8.230 nan 0.000 0.439 1047 E N -0.497 119.702 120.200 -0.002 0.000 2.033 1047 E HA -0.158 4.194 4.350 0.002 0.000 0.189 1047 E C 2.095 178.706 176.600 0.019 0.000 0.979 1047 E CA 0.948 57.353 56.400 0.008 0.000 0.802 1047 E CB 0.053 29.757 29.700 0.007 0.000 0.763 1047 E HN 0.314 nan 8.360 nan 0.000 0.449 1048 K N 0.291 120.700 120.400 0.014 0.000 2.103 1048 K HA -0.192 4.129 4.320 0.002 0.000 0.207 1048 K C 2.264 178.896 176.600 0.054 0.000 1.048 1048 K CA 1.133 57.439 56.287 0.031 0.000 0.930 1048 K CB -0.202 32.303 32.500 0.008 0.000 0.716 1048 K HN 0.027 nan 8.250 nan 0.000 0.444 1049 R N 1.810 122.317 120.500 0.013 0.000 2.083 1049 R HA -0.152 4.189 4.340 0.002 0.000 0.237 1049 R C 2.047 178.408 176.300 0.101 0.000 1.137 1049 R CA 1.781 57.896 56.100 0.026 0.000 0.951 1049 R CB 0.001 30.286 30.300 -0.025 0.000 0.851 1049 R HN 0.012 nan 8.270 nan 0.000 0.434 1050 K N 0.078 120.513 120.400 0.059 0.000 2.057 1050 K HA -0.154 4.167 4.320 0.002 0.000 0.206 1050 K C 2.044 178.680 176.600 0.060 0.000 1.050 1050 K CA 1.663 57.980 56.287 0.050 0.000 0.935 1050 K CB -0.063 32.452 32.500 0.025 0.000 0.715 1050 K HN 0.286 nan 8.250 nan 0.000 0.439 1051 E N -0.223 120.019 120.200 0.070 0.000 2.204 1051 E HA -0.189 4.162 4.350 0.002 0.000 0.194 1051 E C 1.647 178.301 176.600 0.090 0.000 0.989 1051 E CA 0.699 57.137 56.400 0.064 0.000 0.824 1051 E CB 0.015 29.753 29.700 0.063 0.000 0.756 1051 E HN 0.254 nan 8.360 nan 0.000 0.477 1052 F N 0.209 120.153 119.950 -0.009 0.000 2.163 1052 F HA -0.130 4.399 4.527 0.003 0.000 0.297 1052 F C 1.981 177.779 175.800 -0.004 0.000 1.094 1052 F CA 0.920 58.918 58.000 -0.003 0.000 1.290 1052 F CB -0.226 38.760 39.000 -0.023 0.000 1.017 1052 F HN -0.160 nan 8.300 nan 0.000 0.483 1053 V N 0.443 120.405 119.914 0.079 0.000 2.407 1053 V HA -0.275 3.846 4.120 0.002 0.000 0.248 1053 V C 2.190 178.231 176.094 -0.088 0.000 1.055 1053 V CA 2.274 64.563 62.300 -0.018 0.000 1.049 1053 V CB -0.569 31.285 31.823 0.052 0.000 0.662 1053 V HN 0.363 nan 8.190 nan 0.000 0.455 1054 E N -0.243 119.923 120.200 -0.056 0.000 2.107 1054 E HA -0.147 4.204 4.350 0.002 0.000 0.191 1054 E C 2.124 178.674 176.600 -0.084 0.000 0.982 1054 E CA 0.945 57.312 56.400 -0.054 0.000 0.809 1054 E CB -0.126 29.559 29.700 -0.025 0.000 0.756 1054 E HN 0.579 nan 8.360 nan 0.000 0.459 1055 N N 0.666 119.294 118.700 -0.121 0.000 2.216 1055 N HA -0.106 4.636 4.740 0.002 0.000 0.183 1055 N C 1.726 177.130 175.510 -0.178 0.000 1.017 1055 N CA 0.759 53.729 53.050 -0.134 0.000 0.861 1055 N CB 0.113 38.521 38.487 -0.132 0.000 0.986 1055 N HN 0.140 nan 8.380 nan 0.000 0.428 1056 I N 1.803 122.200 120.570 -0.288 0.000 2.394 1056 I HA -0.172 3.999 4.170 0.002 0.000 0.251 1056 I C 1.574 177.628 176.117 -0.104 0.000 1.136 1056 I CA 1.116 62.267 61.300 -0.247 0.000 1.425 1056 I CB -0.964 36.807 38.000 -0.381 0.000 1.079 1056 I HN 0.012 nan 8.210 nan 0.000 0.425 1057 D N 0.806 121.150 120.400 -0.094 0.000 2.123 1057 D HA -0.174 4.467 4.640 0.002 0.000 0.196 1057 D C 2.366 178.675 176.300 0.015 0.000 0.992 1057 D CA 1.159 55.140 54.000 -0.031 0.000 0.833 1057 D CB -0.089 40.685 40.800 -0.043 0.000 0.954 1057 D HN 0.318 nan 8.370 nan 0.000 0.455 1058 R N 0.102 120.583 120.500 -0.031 0.000 2.090 1058 R HA -0.030 4.311 4.340 0.002 0.000 0.228 1058 R C 2.425 178.693 176.300 -0.053 0.000 1.110 1058 R CA 0.494 56.570 56.100 -0.040 0.000 0.973 1058 R CB -0.162 30.108 30.300 -0.051 0.000 0.869 1058 R HN 0.069 nan 8.270 nan 0.000 0.440 1059 V N 0.081 119.966 119.914 -0.048 0.000 2.343 1059 V HA -0.275 3.846 4.120 0.002 0.000 0.247 1059 V C 1.909 177.972 176.094 -0.052 0.000 1.051 1059 V CA 1.691 63.955 62.300 -0.059 0.000 1.036 1059 V CB -0.630 31.166 31.823 -0.045 0.000 0.654 1059 V HN 0.303 nan 8.190 nan 0.000 0.451 1060 Y N 1.508 121.738 120.300 -0.117 0.000 2.181 1060 Y HA -0.228 4.325 4.550 0.005 0.000 0.288 1060 Y C 2.379 178.200 175.900 -0.132 0.000 1.146 1060 Y CA 2.039 60.073 58.100 -0.109 0.000 1.164 1060 Y CB -0.230 38.180 38.460 -0.084 0.000 0.982 1060 Y HN 0.312 nan 8.280 nan 0.000 0.515 1061 D N 0.217 120.601 120.400 -0.026 0.000 2.117 1061 D HA -0.171 4.470 4.640 0.002 0.000 0.198 1061 D C 2.246 178.395 176.300 -0.251 0.000 0.982 1061 D CA 1.804 55.728 54.000 -0.126 0.000 0.828 1061 D CB -0.316 40.455 40.800 -0.048 0.000 0.967 1061 D HN 0.456 nan 8.370 nan 0.000 0.464 1062 I N 0.757 121.183 120.570 -0.239 0.000 2.353 1062 I HA -0.178 3.993 4.170 0.002 0.000 0.248 1062 I C 2.107 177.954 176.117 -0.450 0.000 1.119 1062 I CA 0.478 61.587 61.300 -0.319 0.000 1.417 1062 I CB 0.061 37.906 38.000 -0.258 0.000 1.078 1062 I HN -0.041 nan 8.210 nan 0.000 0.421 1063 I N 0.081 120.389 120.570 -0.436 0.000 2.439 1063 I HA -0.167 4.004 4.170 0.002 0.000 0.251 1063 I C 2.549 178.294 176.117 -0.620 0.000 1.139 1063 I CA 1.219 62.183 61.300 -0.561 0.000 1.438 1063 I CB -1.103 36.666 38.000 -0.385 0.000 1.085 1063 I HN 0.145 nan 8.210 nan 0.000 0.427 1064 S N 1.289 116.653 115.700 -0.560 0.000 2.368 1064 S HA -0.103 4.368 4.470 0.002 0.000 0.225 1064 S C 2.281 176.608 174.600 -0.455 0.000 1.030 1064 S CA 1.317 59.212 58.200 -0.510 0.000 0.999 1064 S CB -0.208 62.669 63.200 -0.538 0.000 0.844 1064 S HN 0.537 nan 8.310 nan 0.000 0.459 1065 A N 1.707 124.209 122.820 -0.531 0.000 1.858 1065 A HA -0.011 4.310 4.320 0.002 0.000 0.216 1065 A C 2.128 179.146 177.584 -0.943 0.000 1.190 1065 A CA 1.199 52.785 52.037 -0.751 0.000 0.617 1065 A CB -0.917 17.610 19.000 -0.789 0.000 0.827 1065 A HN 0.429 nan 8.150 nan 0.000 0.443 1066 L N -0.529 120.209 121.223 -0.808 0.000 2.043 1066 L HA -0.267 4.074 4.340 0.002 0.000 0.212 1066 L C 2.704 179.338 176.870 -0.393 0.000 1.075 1066 L CA 2.184 56.635 54.840 -0.648 0.000 0.752 1066 L CB -0.387 41.175 42.059 -0.828 0.000 0.891 1066 L HN 0.539 nan 8.230 nan 0.000 0.432 1067 K N -0.122 119.946 120.400 -0.553 0.000 2.155 1067 K HA -0.143 4.178 4.320 0.002 0.000 0.203 1067 K C 2.172 178.818 176.600 0.078 0.000 1.052 1067 K CA 1.525 57.738 56.287 -0.124 0.000 0.948 1067 K CB 0.057 32.496 32.500 -0.100 0.000 0.728 1067 K HN 0.347 nan 8.250 nan 0.000 0.448 1068 S N -0.564 115.129 115.700 -0.012 0.000 2.501 1068 S HA 0.021 4.493 4.470 0.002 0.000 0.220 1068 S C 1.469 176.265 174.600 0.327 0.000 0.997 1068 S CA -0.190 58.098 58.200 0.147 0.000 0.919 1068 S CB -0.217 63.025 63.200 0.070 0.000 0.778 1068 S HN 0.162 nan 8.310 nan 0.000 0.523 1069 F N 2.138 122.146 119.950 0.096 0.000 2.546 1069 F HA 0.374 4.897 4.527 -0.006 0.000 0.298 1069 F C 1.011 176.940 175.800 0.215 0.000 1.120 1069 F CA -1.146 56.936 58.000 0.137 0.000 1.456 1069 F CB -1.107 37.943 39.000 0.083 0.000 1.088 1069 F HN 0.196 nan 8.300 nan 0.000 0.572 1070 L N 0.767 122.162 121.223 0.287 0.000 2.490 1070 L HA -0.046 4.295 4.340 0.002 0.000 0.274 1070 L C 0.649 177.376 176.870 -0.240 0.000 1.201 1070 L CA -0.016 54.717 54.840 -0.178 0.000 0.869 1070 L CB 0.139 41.940 42.059 -0.431 0.000 1.123 1070 L HN -0.140 nan 8.230 nan 0.000 0.484 1071 D N 1.737 121.965 120.400 -0.286 0.000 2.517 1071 D HA 0.055 4.696 4.640 0.002 0.000 0.220 1071 D C 1.025 177.211 176.300 -0.191 0.000 1.158 1071 D CA -0.003 53.908 54.000 -0.148 0.000 0.992 1071 D CB 0.332 41.079 40.800 -0.088 0.000 1.058 1071 D HN 0.405 nan 8.370 nan 0.000 0.516 1072 H N 1.076 120.137 119.070 -0.014 0.000 2.389 1072 H HA -0.045 4.514 4.556 0.005 0.000 0.299 1072 H C 1.736 177.059 175.328 -0.008 0.000 1.081 1072 H CA 1.308 57.349 56.048 -0.013 0.000 1.345 1072 H CB 0.423 30.185 29.762 0.000 0.000 1.393 1072 H HN 0.454 nan 8.280 nan 0.000 0.520 1073 E N 0.692 120.959 120.200 0.113 0.000 2.072 1073 E HA -0.144 4.208 4.350 0.002 0.000 0.191 1073 E C 0.871 177.493 176.600 0.036 0.000 0.985 1073 E CA 0.939 57.379 56.400 0.067 0.000 0.801 1073 E CB 0.314 30.048 29.700 0.058 0.000 0.750 1073 E HN 0.265 nan 8.360 nan 0.000 0.452 1074 K N -0.900 119.513 120.400 0.022 0.000 2.374 1074 K HA 0.165 4.487 4.320 0.002 0.000 0.202 1074 K C 1.224 177.820 176.600 -0.007 0.000 1.040 1074 K CA 0.453 56.748 56.287 0.013 0.000 1.085 1074 K CB 1.312 33.826 32.500 0.023 0.000 0.873 1074 K HN 0.102 nan 8.250 nan 0.000 0.539 1075 G N 1.289 110.068 108.800 -0.035 0.000 3.042 1075 G HA2 0.015 3.976 3.960 0.002 0.000 0.212 1075 G HA3 0.015 3.976 3.960 0.002 0.000 0.212 1075 G C -0.057 174.806 174.900 -0.062 0.000 1.166 1075 G CA -0.131 44.926 45.100 -0.073 0.000 0.767 1075 G HN 0.175 nan 8.290 nan 0.000 0.546 1076 K N -0.616 119.764 120.400 -0.033 0.000 1.443 1076 K HA -0.226 4.096 4.320 0.002 0.000 0.676 1076 K C 1.572 178.153 176.600 -0.033 0.000 1.943 1076 K CA 1.140 57.411 56.287 -0.026 0.000 1.018 1076 K CB -0.635 31.848 32.500 -0.028 0.000 1.829 1076 K HN 0.234 nan 8.250 nan 0.000 0.539 1077 E N 1.709 121.889 120.200 -0.033 0.000 2.268 1077 E HA -0.154 4.197 4.350 0.002 0.000 0.195 1077 E C 1.612 178.177 176.600 -0.059 0.000 0.995 1077 E CA 2.067 58.446 56.400 -0.036 0.000 0.836 1077 E CB -0.113 29.567 29.700 -0.033 0.000 0.763 1077 E HN 0.560 nan 8.360 nan 0.000 0.491 1078 I N 1.436 121.961 120.570 -0.075 0.000 2.252 1078 I HA -0.167 4.005 4.170 0.002 0.000 0.245 1078 I C 2.742 178.777 176.117 -0.137 0.000 1.102 1078 I CA 1.105 62.343 61.300 -0.104 0.000 1.385 1078 I CB -0.419 37.518 38.000 -0.105 0.000 1.064 1078 I HN 0.117 nan 8.210 nan 0.000 0.414 1079 A N 1.061 123.789 122.820 -0.153 0.000 1.898 1079 A HA -0.233 4.089 4.320 0.002 0.000 0.216 1079 A C 2.288 179.776 177.584 -0.159 0.000 1.181 1079 A CA 1.854 53.752 52.037 -0.232 0.000 0.620 1079 A CB -0.413 18.399 19.000 -0.312 0.000 0.819 1079 A HN 0.251 nan 8.150 nan 0.000 0.442 1080 K N 0.818 121.175 120.400 -0.071 0.000 2.057 1080 K HA -0.139 4.182 4.320 0.002 0.000 0.207 1080 K C 1.541 178.124 176.600 -0.028 0.000 1.049 1080 K CA 2.063 58.352 56.287 0.003 0.000 0.931 1080 K CB -0.478 32.032 32.500 0.017 0.000 0.714 1080 K HN 0.431 nan 8.250 nan 0.000 0.440 1081 N N 0.309 118.970 118.700 -0.065 0.000 2.188 1081 N HA -0.117 4.624 4.740 0.002 0.000 0.184 1081 N C 1.580 177.014 175.510 -0.128 0.000 1.018 1081 N CA 0.996 53.999 53.050 -0.079 0.000 0.858 1081 N CB -0.300 38.137 38.487 -0.083 0.000 0.989 1081 N HN 0.100 nan 8.380 nan 0.000 0.426 1082 L N 1.273 122.389 121.223 -0.179 0.000 2.083 1082 L HA -0.143 4.198 4.340 0.002 0.000 0.209 1082 L C 1.864 178.518 176.870 -0.359 0.000 1.083 1082 L CA 1.533 56.176 54.840 -0.329 0.000 0.752 1082 L CB -0.648 41.219 42.059 -0.319 0.000 0.899 1082 L HN 0.134 nan 8.230 nan 0.000 0.433 1083 D N -2.142 118.193 120.400 -0.109 0.000 2.144 1083 D HA -0.192 4.449 4.640 0.002 0.000 0.199 1083 D C 1.960 178.292 176.300 0.053 0.000 0.984 1083 D CA 1.505 55.553 54.000 0.080 0.000 0.834 1083 D CB 0.195 41.105 40.800 0.185 0.000 0.955 1083 D HN 0.231 nan 8.370 nan 0.000 0.465 1084 T N -0.319 114.231 114.554 -0.006 0.000 2.708 1084 T HA -0.115 4.236 4.350 0.002 0.000 0.266 1084 T C 1.941 176.638 174.700 -0.004 0.000 1.037 1084 T CA 1.088 63.189 62.100 0.001 0.000 1.146 1084 T CB -0.234 68.626 68.868 -0.014 0.000 0.865 1084 T HN 0.152 nan 8.240 nan 0.000 0.435 1085 I N -0.153 120.380 120.570 -0.062 0.000 2.202 1085 I HA -0.158 4.014 4.170 0.002 0.000 0.242 1085 I C 2.136 178.270 176.117 0.027 0.000 1.091 1085 I CA 1.262 62.530 61.300 -0.053 0.000 1.368 1085 I CB -0.403 37.524 38.000 -0.122 0.000 1.058 1085 I HN 0.191 nan 8.210 nan 0.000 0.410 1086 Y N 0.958 121.276 120.300 0.030 0.000 2.114 1086 Y HA -0.280 4.266 4.550 -0.006 0.000 0.282 1086 Y C 2.902 178.799 175.900 -0.005 0.000 1.165 1086 Y CA 1.566 59.669 58.100 0.005 0.000 1.148 1086 Y CB -1.790 36.666 38.460 -0.007 0.000 0.972 1086 Y HN 0.171 nan 8.280 nan 0.000 0.504 1087 T N 0.483 115.139 114.554 0.169 0.000 2.720 1087 T HA -0.192 4.159 4.350 0.002 0.000 0.268 1087 T C 2.131 176.880 174.700 0.082 0.000 1.037 1087 T CA 1.691 63.851 62.100 0.100 0.000 1.144 1087 T CB -0.551 68.363 68.868 0.075 0.000 0.864 1087 T HN 0.245 nan 8.240 nan 0.000 0.444 1088 I N 0.426 121.040 120.570 0.074 0.000 2.202 1088 I HA -0.122 4.050 4.170 0.002 0.000 0.242 1088 I C 2.228 178.389 176.117 0.074 0.000 1.091 1088 I CA 1.180 62.517 61.300 0.062 0.000 1.368 1088 I CB -0.324 37.703 38.000 0.045 0.000 1.058 1088 I HN 0.222 nan 8.210 nan 0.000 0.410 1089 I N 0.388 121.012 120.570 0.089 0.000 2.127 1089 I HA -0.344 3.827 4.170 0.002 0.000 0.241 1089 I C 2.479 178.650 176.117 0.091 0.000 1.075 1089 I CA 1.633 62.988 61.300 0.090 0.000 1.334 1089 I CB -0.414 37.654 38.000 0.114 0.000 1.040 1089 I HN 0.215 nan 8.210 nan 0.000 0.405 1090 L N 0.453 121.727 121.223 0.085 0.000 2.012 1090 L HA -0.248 4.093 4.340 0.002 0.000 0.210 1090 L C 2.291 179.261 176.870 0.167 0.000 1.073 1090 L CA 1.399 56.305 54.840 0.111 0.000 0.748 1090 L CB -0.772 41.301 42.059 0.023 0.000 0.891 1090 L HN 0.337 nan 8.230 nan 0.000 0.431 1091 N N -0.752 118.016 118.700 0.114 0.000 2.289 1091 N HA -0.132 4.609 4.740 0.002 0.000 0.184 1091 N C 1.784 177.345 175.510 0.086 0.000 1.016 1091 N CA 1.568 54.675 53.050 0.096 0.000 0.872 1091 N CB -0.370 38.159 38.487 0.070 0.000 0.973 1091 N HN 0.300 nan 8.380 nan 0.000 0.433 1092 T N 1.228 115.833 114.554 0.086 0.000 2.809 1092 T HA 0.095 4.446 4.350 0.002 0.000 0.260 1092 T C 2.074 176.826 174.700 0.087 0.000 1.039 1092 T CA 0.427 62.573 62.100 0.077 0.000 1.141 1092 T CB -0.126 68.784 68.868 0.069 0.000 0.869 1092 T HN 0.122 nan 8.240 nan 0.000 0.437 1093 L N 0.927 122.212 121.223 0.104 0.000 2.131 1093 L HA -0.042 4.300 4.340 0.002 0.000 0.210 1093 L C 2.365 179.264 176.870 0.049 0.000 1.092 1093 L CA 0.750 55.647 54.840 0.095 0.000 0.759 1093 L CB -0.521 41.627 42.059 0.148 0.000 0.903 1093 L HN 0.146 nan 8.230 nan 0.000 0.435 1094 V N -1.181 118.761 119.914 0.047 0.000 3.235 1094 V HA -0.057 4.064 4.120 0.002 0.000 0.259 1094 V C 1.226 177.323 176.094 0.005 0.000 1.133 1094 V CA 0.423 62.707 62.300 -0.027 0.000 1.128 1094 V CB -0.431 31.378 31.823 -0.022 0.000 0.757 1094 V HN 0.258 nan 8.190 nan 0.000 0.469 1095 K N 0.886 121.310 120.400 0.040 0.000 2.472 1095 K HA 0.017 4.338 4.320 0.002 0.000 0.280 1095 K C 1.308 177.940 176.600 0.053 0.000 1.028 1095 K CA 0.165 56.479 56.287 0.046 0.000 1.045 1095 K CB 1.505 34.041 32.500 0.059 0.000 0.902 1095 K HN 0.274 nan 8.250 nan 0.000 0.478 1096 V N -0.252 119.685 119.914 0.038 0.000 2.667 1096 V HA -0.142 3.979 4.120 0.002 0.000 0.252 1096 V C 0.900 177.027 176.094 0.054 0.000 1.065 1096 V CA 1.403 63.726 62.300 0.038 0.000 1.083 1096 V CB -0.430 31.404 31.823 0.018 0.000 0.692 1096 V HN 0.763 nan 8.190 nan 0.000 0.468 1097 D N 0.697 121.132 120.400 0.058 0.000 2.738 1097 D HA 0.116 4.757 4.640 0.002 0.000 0.246 1097 D C 0.460 176.823 176.300 0.104 0.000 1.270 1097 D CA -0.516 53.526 54.000 0.070 0.000 0.833 1097 D CB -0.394 40.435 40.800 0.048 0.000 1.040 1097 D HN 0.735 nan 8.370 nan 0.000 0.487 1098 K N 0.002 120.484 120.400 0.137 0.000 2.414 1098 K HA 0.242 4.563 4.320 0.002 0.000 0.272 1098 K C 0.350 177.070 176.600 0.201 0.000 0.993 1098 K CA -0.306 56.073 56.287 0.152 0.000 0.964 1098 K CB 0.201 32.805 32.500 0.172 0.000 0.925 1098 K HN 0.097 nan 8.250 nan 0.000 0.487 1099 T N -1.573 113.034 114.554 0.090 0.000 2.944 1099 T HA 0.171 4.522 4.350 0.002 0.000 0.284 1099 T C 0.939 175.475 174.700 -0.274 0.000 1.010 1099 T CA -0.940 61.143 62.100 -0.028 0.000 1.025 1099 T CB 1.694 70.539 68.868 -0.037 0.000 1.079 1099 T HN 0.772 nan 8.240 nan 0.000 0.516 1100 K N 0.099 120.092 120.400 -0.678 0.000 2.148 1100 K HA -0.139 4.182 4.320 0.002 0.000 0.204 1100 K C 2.129 178.558 176.600 -0.286 0.000 1.050 1100 K CA 1.252 57.081 56.287 -0.763 0.000 0.942 1100 K CB -0.092 31.898 32.500 -0.850 0.000 0.724 1100 K HN 0.821 nan 8.250 nan 0.000 0.446 1101 E N 1.620 121.703 120.200 -0.196 0.000 2.031 1101 E HA -0.246 4.105 4.350 0.002 0.000 0.193 1101 E C 1.613 178.179 176.600 -0.057 0.000 0.994 1101 E CA 1.790 58.133 56.400 -0.095 0.000 0.800 1101 E CB -0.139 29.522 29.700 -0.065 0.000 0.752 1101 E HN 0.552 nan 8.360 nan 0.000 0.447 1102 E N 0.775 120.947 120.200 -0.046 0.000 2.150 1102 E HA -0.153 4.198 4.350 0.002 0.000 0.193 1102 E C 2.557 179.160 176.600 0.004 0.000 0.985 1102 E CA 0.735 57.130 56.400 -0.007 0.000 0.814 1102 E CB -0.474 29.234 29.700 0.013 0.000 0.752 1102 E HN 0.340 nan 8.360 nan 0.000 0.466 1103 L N 0.656 121.876 121.223 -0.005 0.000 2.141 1103 L HA -0.161 4.181 4.340 0.002 0.000 0.209 1103 L C 2.754 179.633 176.870 0.015 0.000 1.094 1103 L CA 1.298 56.151 54.840 0.022 0.000 0.763 1103 L CB -0.410 41.679 42.059 0.050 0.000 0.908 1103 L HN 0.175 nan 8.230 nan 0.000 0.437 1104 Q N -0.075 119.719 119.800 -0.010 0.000 2.119 1104 Q HA -0.193 4.148 4.340 0.002 0.000 0.201 1104 Q C 2.238 178.245 176.000 0.012 0.000 0.972 1104 Q CA 1.327 57.130 55.803 -0.001 0.000 0.847 1104 Q CB 0.083 28.809 28.738 -0.019 0.000 0.903 1104 Q HN 0.428 nan 8.270 nan 0.000 0.433 1105 K N 0.491 120.896 120.400 0.009 0.000 2.002 1105 K HA -0.121 4.200 4.320 0.002 0.000 0.209 1105 K C 2.061 178.680 176.600 0.031 0.000 1.048 1105 K CA 1.093 57.390 56.287 0.017 0.000 0.930 1105 K CB -0.173 32.334 32.500 0.012 0.000 0.714 1105 K HN 0.193 nan 8.250 nan 0.000 0.438 1106 I N 1.276 121.868 120.570 0.037 0.000 2.248 1106 I HA -0.306 3.865 4.170 0.002 0.000 0.248 1106 I C 2.407 178.561 176.117 0.062 0.000 1.107 1106 I CA 0.844 62.175 61.300 0.053 0.000 1.373 1106 I CB -0.195 37.838 38.000 0.055 0.000 1.055 1106 I HN 0.158 nan 8.210 nan 0.000 0.418 1107 L N 0.531 121.785 121.223 0.052 0.000 2.093 1107 L HA -0.186 4.156 4.340 0.002 0.000 0.208 1107 L C 2.380 179.288 176.870 0.063 0.000 1.085 1107 L CA 1.850 56.725 54.840 0.058 0.000 0.755 1107 L CB -0.568 41.518 42.059 0.045 0.000 0.904 1107 L HN 0.078 nan 8.230 nan 0.000 0.435 1108 E N 0.209 120.438 120.200 0.049 0.000 2.077 1108 E HA -0.192 4.159 4.350 0.002 0.000 0.193 1108 E C 2.269 178.904 176.600 0.059 0.000 0.989 1108 E CA 1.813 58.240 56.400 0.046 0.000 0.800 1108 E CB -0.370 29.348 29.700 0.030 0.000 0.746 1108 E HN 0.617 nan 8.360 nan 0.000 0.452 1109 I N 0.524 121.133 120.570 0.065 0.000 2.226 1109 I HA -0.274 3.897 4.170 0.002 0.000 0.245 1109 I C 2.408 178.605 176.117 0.134 0.000 1.100 1109 I CA 0.847 62.195 61.300 0.080 0.000 1.374 1109 I CB -0.330 37.714 38.000 0.074 0.000 1.057 1109 I HN 0.078 nan 8.210 nan 0.000 0.413 1110 L N 0.549 121.868 121.223 0.159 0.000 2.083 1110 L HA -0.220 4.121 4.340 0.002 0.000 0.209 1110 L C 2.584 179.598 176.870 0.241 0.000 1.083 1110 L CA 1.558 56.553 54.840 0.258 0.000 0.752 1110 L CB -0.506 41.676 42.059 0.206 0.000 0.899 1110 L HN 0.222 nan 8.230 nan 0.000 0.433 1111 K N -0.039 120.449 120.400 0.145 0.000 2.097 1111 K HA -0.194 4.127 4.320 0.002 0.000 0.205 1111 K C 1.803 178.446 176.600 0.073 0.000 1.050 1111 K CA 1.586 57.935 56.287 0.103 0.000 0.938 1111 K CB -0.226 32.316 32.500 0.071 0.000 0.718 1111 K HN 0.449 nan 8.250 nan 0.000 0.442 1112 D N 1.346 121.783 120.400 0.061 0.000 2.117 1112 D HA -0.191 4.450 4.640 0.002 0.000 0.198 1112 D C 1.912 178.216 176.300 0.006 0.000 0.982 1112 D CA 1.170 55.184 54.000 0.024 0.000 0.828 1112 D CB -0.510 40.298 40.800 0.013 0.000 0.967 1112 D HN 0.167 nan 8.370 nan 0.000 0.464 1113 L N 0.006 121.260 121.223 0.051 0.000 1.989 1113 L HA -0.127 4.214 4.340 0.002 0.000 0.211 1113 L C 3.072 179.910 176.870 -0.054 0.000 1.071 1113 L CA 1.273 56.130 54.840 0.028 0.000 0.749 1113 L CB -0.628 41.585 42.059 0.256 0.000 0.890 1113 L HN 0.024 nan 8.230 nan 0.000 0.431 1114 R N 0.128 120.588 120.500 -0.066 0.000 2.139 1114 R HA -0.209 4.132 4.340 0.002 0.000 0.243 1114 R C 2.131 178.431 176.300 0.001 0.000 1.145 1114 R CA 1.481 57.522 56.100 -0.098 0.000 0.976 1114 R CB -0.167 30.154 30.300 0.035 0.000 0.866 1114 R HN 0.428 nan 8.270 nan 0.000 0.449 1115 E N -0.225 119.969 120.200 -0.010 0.000 2.112 1115 E HA -0.086 4.265 4.350 0.002 0.000 0.190 1115 E C 1.717 178.285 176.600 -0.055 0.000 0.979 1115 E CA 0.893 57.283 56.400 -0.016 0.000 0.814 1115 E CB 0.036 29.726 29.700 -0.017 0.000 0.762 1115 E HN 0.375 nan 8.360 nan 0.000 0.460 1116 A N 0.199 122.946 122.820 -0.121 0.000 1.940 1116 A HA -0.187 4.134 4.320 0.002 0.000 0.219 1116 A C 1.892 179.316 177.584 -0.268 0.000 1.176 1116 A CA 1.345 53.239 52.037 -0.238 0.000 0.631 1116 A CB -1.075 17.708 19.000 -0.361 0.000 0.814 1116 A HN 0.389 nan 8.150 nan 0.000 0.446 1117 W N 0.164 121.385 121.300 -0.131 0.000 2.443 1117 W HA -0.023 4.634 4.660 -0.005 0.000 0.296 1117 W C 2.331 178.804 176.519 -0.077 0.000 1.202 1117 W CA 0.762 58.045 57.345 -0.104 0.000 1.312 1117 W CB 0.034 29.378 29.460 -0.192 0.000 1.120 1117 W HN 0.333 nan 8.180 nan 0.000 0.536 1118 E N 0.532 120.814 120.200 0.137 0.000 2.204 1118 E HA -0.250 4.101 4.350 0.002 0.000 0.195 1118 E C 1.695 178.304 176.600 0.016 0.000 0.990 1118 E CA 1.550 57.988 56.400 0.063 0.000 0.821 1118 E CB -0.476 29.245 29.700 0.035 0.000 0.750 1118 E HN 0.583 nan 8.360 nan 0.000 0.477 1119 E N 1.076 121.273 120.200 -0.005 0.000 2.442 1119 E HA -0.040 4.311 4.350 0.002 0.000 0.195 1119 E C 1.876 178.452 176.600 -0.040 0.000 1.030 1119 E CA 0.195 56.574 56.400 -0.035 0.000 0.869 1119 E CB 0.307 29.974 29.700 -0.055 0.000 0.857 1119 E HN -0.043 nan 8.360 nan 0.000 0.505 1120 V N 1.553 121.455 119.914 -0.020 0.000 2.346 1120 V HA -0.182 3.940 4.120 0.002 0.000 0.244 1120 V C 2.535 178.633 176.094 0.007 0.000 1.037 1120 V CA 1.696 63.995 62.300 -0.003 0.000 1.029 1120 V CB -0.402 31.452 31.823 0.052 0.000 0.663 1120 V HN 0.265 nan 8.190 nan 0.000 0.454 1121 K N 0.501 120.908 120.400 0.012 0.000 2.059 1121 K HA -0.286 4.035 4.320 0.002 0.000 0.212 1121 K C 2.330 178.805 176.600 -0.208 0.000 1.050 1121 K CA 1.964 58.182 56.287 -0.116 0.000 0.927 1121 K CB -0.288 32.155 32.500 -0.096 0.000 0.714 1121 K HN 0.325 nan 8.250 nan 0.000 0.447 1122 K N 1.516 121.856 120.400 -0.100 0.000 2.063 1122 K HA -0.189 4.132 4.320 0.002 0.000 0.208 1122 K C 1.843 178.445 176.600 0.004 0.000 1.048 1122 K CA 1.700 57.954 56.287 -0.055 0.000 0.928 1122 K CB -0.092 32.389 32.500 -0.031 0.000 0.713 1122 K HN 0.066 nan 8.250 nan 0.000 0.442 1123 K N 0.235 120.635 120.400 -0.001 0.000 2.148 1123 K HA -0.048 4.273 4.320 0.002 0.000 0.204 1123 K C 1.985 178.647 176.600 0.102 0.000 1.050 1123 K CA 1.040 57.350 56.287 0.039 0.000 0.942 1123 K CB 0.139 32.634 32.500 -0.007 0.000 0.724 1123 K HN -0.023 nan 8.250 nan 0.000 0.446 1124 V N 0.289 120.246 119.914 0.072 0.000 2.649 1124 V HA -0.155 3.966 4.120 0.002 0.000 0.248 1124 V C 1.773 178.028 176.094 0.268 0.000 1.054 1124 V CA 1.386 63.769 62.300 0.138 0.000 1.073 1124 V CB -0.430 31.446 31.823 0.087 0.000 0.699 1124 V HN 0.295 nan 8.190 nan 0.000 0.463 1125 H N -0.423 118.709 119.070 0.103 0.000 2.357 1125 H HA -0.124 4.433 4.556 0.002 0.000 0.301 1125 H C 2.232 177.624 175.328 0.106 0.000 1.082 1125 H CA 1.856 57.956 56.048 0.086 0.000 1.342 1125 H CB -0.527 29.279 29.762 0.072 0.000 1.389 1125 H HN 0.588 nan 8.280 nan 0.000 0.511 1126 H N -0.412 118.772 119.070 0.191 0.000 2.567 1126 H HA -0.029 4.528 4.556 0.001 0.000 0.276 1126 H C 0.437 175.852 175.328 0.145 0.000 1.016 1126 H CA 0.488 56.613 56.048 0.128 0.000 1.186 1126 H CB -0.012 29.810 29.762 0.100 0.000 1.351 1126 H HN 0.273 nan 8.280 nan 0.000 0.605 1127 H N 0.000 119.114 119.070 0.073 0.000 2.539 1127 H HA 0.000 4.558 4.556 0.003 0.000 0.296 1127 H CA 0.000 56.061 56.048 0.022 0.000 1.023 1127 H CB 0.000 29.800 29.762 0.063 0.000 1.292 1127 H HN 0.000 nan 8.280 nan 0.000 0.496