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 2ovp_1_A DATA FIRST_RESID 1002 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDXXXX XXPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHXXXXXX XXXXXXXXXX XXDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQW 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 0.000 177.309 177.300 0.015 0.000 1.155 1002 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1002 P CB 0.000 31.706 31.700 0.010 0.000 0.726 1003 S N -0.686 115.026 115.700 0.020 0.000 2.608 1003 S HA 0.645 5.115 4.470 -0.000 0.000 0.285 1003 S C -2.162 172.458 174.600 0.033 0.000 1.108 1003 S CA -0.547 57.669 58.200 0.028 0.000 0.858 1003 S CB 0.369 63.588 63.200 0.031 0.000 1.077 1003 S HN 0.688 nan 8.310 nan 0.000 0.450 1004 I N 0.694 121.289 120.570 0.042 0.000 2.934 1004 I HA 0.767 4.937 4.170 -0.000 0.000 0.306 1004 I C -0.983 175.174 176.117 0.066 0.000 1.110 1004 I CA -0.822 60.506 61.300 0.046 0.000 1.019 1004 I CB 1.952 39.975 38.000 0.039 0.000 1.227 1004 I HN 0.652 nan 8.210 nan 0.000 0.434 1005 K N 4.137 124.578 120.400 0.068 0.000 2.206 1005 K HA 0.784 5.104 4.320 -0.000 0.000 0.264 1005 K C -1.354 175.307 176.600 0.101 0.000 0.967 1005 K CA -0.722 55.621 56.287 0.093 0.000 0.844 1005 K CB 1.727 34.272 32.500 0.075 0.000 1.099 1005 K HN 0.692 nan 8.250 nan 0.000 0.441 1006 L N -1.151 120.160 121.223 0.146 0.000 2.401 1006 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 1006 L C -0.713 176.277 176.870 0.200 0.000 0.991 1006 L CA -0.907 54.012 54.840 0.132 0.000 0.818 1006 L CB 1.889 43.999 42.059 0.085 0.000 1.321 1006 L HN 0.801 nan 8.230 nan 0.000 0.413 1007 Q N 1.906 121.800 119.800 0.157 0.000 2.340 1007 Q HA 0.581 4.921 4.340 -0.000 0.000 0.259 1007 Q C -0.158 175.938 176.000 0.160 0.000 0.964 1007 Q CA -0.432 55.480 55.803 0.182 0.000 0.900 1007 Q CB 1.374 30.184 28.738 0.120 0.000 1.228 1007 Q HN 1.009 nan 8.270 nan 0.000 0.449 1008 S N 2.357 118.189 115.700 0.220 0.000 2.606 1008 S HA 0.032 4.502 4.470 -0.000 0.000 0.257 1008 S C 1.187 175.848 174.600 0.101 0.000 1.327 1008 S CA 0.123 58.405 58.200 0.136 0.000 0.984 1008 S CB 1.003 64.328 63.200 0.208 0.000 0.941 1008 S HN 0.813 nan 8.310 nan 0.000 0.576 1009 S N 0.303 116.035 115.700 0.053 0.000 2.368 1009 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 1009 S C 1.260 175.886 174.600 0.043 0.000 1.030 1009 S CA 1.198 59.413 58.200 0.025 0.000 0.999 1009 S CB -1.004 62.185 63.200 -0.018 0.000 0.844 1009 S HN 0.764 nan 8.310 nan 0.000 0.459 1010 D N 2.001 122.440 120.400 0.064 0.000 2.203 1010 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 1010 D C 1.606 177.944 176.300 0.063 0.000 0.997 1010 D CA 1.798 55.837 54.000 0.065 0.000 0.863 1010 D CB -0.698 40.158 40.800 0.093 0.000 0.928 1010 D HN 0.731 nan 8.370 nan 0.000 0.458 1011 G N 0.755 109.605 108.800 0.083 0.000 2.175 1011 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.182 1011 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.182 1011 G C 0.062 175.009 174.900 0.079 0.000 1.003 1011 G CA 0.059 45.201 45.100 0.070 0.000 0.666 1011 G HN 0.376 nan 8.290 nan 0.000 0.506 1012 E N 0.648 120.921 120.200 0.122 0.000 2.152 1012 E HA 0.497 4.847 4.350 -0.000 0.000 0.285 1012 E C 0.072 176.766 176.600 0.158 0.000 1.043 1012 E CA -0.827 55.622 56.400 0.081 0.000 0.839 1012 E CB 0.347 30.078 29.700 0.053 0.000 1.069 1012 E HN 0.172 nan 8.360 nan 0.000 0.399 1013 I N 4.546 125.146 120.570 0.050 0.000 2.634 1013 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 1013 I C -0.531 175.609 176.117 0.038 0.000 1.124 1013 I CA 0.518 61.885 61.300 0.111 0.000 1.417 1013 I CB 0.285 38.315 38.000 0.049 0.000 1.396 1013 I HN 0.433 nan 8.210 nan 0.000 0.571 1014 F N 4.798 124.773 119.950 0.042 0.000 2.460 1014 F HA 0.338 4.865 4.527 -0.000 0.000 0.341 1014 F C 0.370 176.196 175.800 0.043 0.000 1.130 1014 F CA -0.784 57.244 58.000 0.047 0.000 0.962 1014 F CB 1.121 40.156 39.000 0.058 0.000 1.171 1014 F HN 0.305 nan 8.300 nan 0.000 0.436 1015 E N 4.118 124.414 120.200 0.160 0.000 1.865 1015 E HA 0.237 4.587 4.350 -0.000 0.000 0.269 1015 E C -0.672 176.011 176.600 0.138 0.000 1.177 1015 E CA -0.101 56.367 56.400 0.114 0.000 0.932 1015 E CB 0.914 30.651 29.700 0.061 0.000 1.066 1015 E HN 0.393 nan 8.360 nan 0.000 0.405 1016 V N 0.272 120.270 119.914 0.141 0.000 2.448 1016 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 1016 V C 0.036 176.177 176.094 0.078 0.000 1.025 1016 V CA -1.341 61.032 62.300 0.122 0.000 0.859 1016 V CB 1.785 33.687 31.823 0.132 0.000 0.988 1016 V HN 0.173 nan 8.190 nan 0.000 0.431 1017 D N 2.950 123.387 120.400 0.061 0.000 2.583 1017 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 1017 D C 0.522 176.843 176.300 0.035 0.000 1.128 1017 D CA 0.584 54.608 54.000 0.040 0.000 0.859 1017 D CB 1.447 42.264 40.800 0.028 0.000 1.169 1017 D HN 0.709 nan 8.370 nan 0.000 0.481 1018 V N 3.404 123.334 119.914 0.027 0.000 3.332 1018 V HA -0.108 4.012 4.120 -0.000 0.000 0.305 1018 V C 1.089 177.192 176.094 0.015 0.000 1.114 1018 V CA 0.542 62.855 62.300 0.021 0.000 1.194 1018 V CB 0.602 32.435 31.823 0.016 0.000 1.027 1018 V HN 0.787 nan 8.190 nan 0.000 0.492 1019 E N 1.574 121.781 120.200 0.012 0.000 4.625 1019 E HA -0.296 4.054 4.350 -0.000 0.000 0.165 1019 E C 1.119 177.726 176.600 0.012 0.000 1.173 1019 E CA 2.292 58.696 56.400 0.006 0.000 2.452 1019 E CB -1.591 28.108 29.700 -0.002 0.000 1.745 1019 E HN 0.756 nan 8.360 nan 0.000 0.486 1020 I N 1.300 121.879 120.570 0.014 0.000 2.286 1020 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 1020 I C 2.533 178.676 176.117 0.044 0.000 1.115 1020 I CA 1.671 62.984 61.300 0.022 0.000 1.392 1020 I CB -0.316 37.700 38.000 0.026 0.000 1.065 1020 I HN 0.286 nan 8.210 nan 0.000 0.418 1021 A N 0.313 123.157 122.820 0.040 0.000 2.030 1021 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 1021 A C 2.054 179.653 177.584 0.025 0.000 1.164 1021 A CA 0.470 52.530 52.037 0.039 0.000 0.697 1021 A CB -0.208 18.815 19.000 0.037 0.000 0.827 1021 A HN 0.222 nan 8.150 nan 0.000 0.457 1022 K N 0.326 120.738 120.400 0.020 0.000 2.616 1022 K HA -0.062 4.258 4.320 -0.000 0.000 0.192 1022 K C 1.318 177.927 176.600 0.014 0.000 1.031 1022 K CA 0.487 56.780 56.287 0.009 0.000 1.004 1022 K CB -0.088 32.416 32.500 0.006 0.000 0.810 1022 K HN 0.595 nan 8.250 nan 0.000 0.497 1023 Q N -0.140 119.681 119.800 0.035 0.000 2.435 1023 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 1023 Q C 0.479 176.499 176.000 0.034 0.000 0.956 1023 Q CA 0.393 56.231 55.803 0.059 0.000 0.917 1023 Q CB 0.415 29.228 28.738 0.124 0.000 0.997 1023 Q HN -0.006 nan 8.270 nan 0.000 0.497 1024 S N 0.400 116.102 115.700 0.003 0.000 2.488 1024 S HA 0.134 4.604 4.470 -0.000 0.000 0.310 1024 S C 0.727 175.292 174.600 -0.058 0.000 1.093 1024 S CA -0.474 57.701 58.200 -0.043 0.000 1.129 1024 S CB 1.225 64.392 63.200 -0.056 0.000 0.989 1024 S HN 0.205 nan 8.310 nan 0.000 0.479 1025 V N 5.483 125.361 119.914 -0.059 0.000 2.660 1025 V HA -0.131 3.989 4.120 -0.000 0.000 0.257 1025 V C 1.911 177.954 176.094 -0.085 0.000 1.088 1025 V CA 2.850 65.116 62.300 -0.058 0.000 1.106 1025 V CB -1.005 30.788 31.823 -0.050 0.000 0.686 1025 V HN 0.957 nan 8.190 nan 0.000 0.481 1026 T N 0.868 115.341 114.554 -0.136 0.000 2.668 1026 T HA -0.091 4.259 4.350 -0.000 0.000 0.262 1026 T C 1.733 176.352 174.700 -0.135 0.000 1.045 1026 T CA 2.132 64.117 62.100 -0.191 0.000 1.152 1026 T CB -0.293 68.348 68.868 -0.378 0.000 0.864 1026 T HN 0.516 nan 8.240 nan 0.000 0.419 1027 I N 0.996 121.496 120.570 -0.116 0.000 2.208 1027 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 1027 I C 2.650 178.745 176.117 -0.036 0.000 1.097 1027 I CA 1.400 62.664 61.300 -0.059 0.000 1.363 1027 I CB -0.410 37.569 38.000 -0.037 0.000 1.051 1027 I HN 0.223 nan 8.210 nan 0.000 0.413 1028 K N 0.819 121.196 120.400 -0.037 0.000 2.009 1028 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 1028 K C 2.122 178.708 176.600 -0.024 0.000 1.049 1028 K CA 2.264 58.537 56.287 -0.023 0.000 0.929 1028 K CB -0.167 32.319 32.500 -0.022 0.000 0.714 1028 K HN 0.218 nan 8.250 nan 0.000 0.440 1029 T N 1.399 115.931 114.554 -0.037 0.000 2.720 1029 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 1029 T C 1.794 176.480 174.700 -0.024 0.000 1.037 1029 T CA 1.827 63.908 62.100 -0.032 0.000 1.144 1029 T CB -0.109 68.732 68.868 -0.045 0.000 0.864 1029 T HN 0.284 nan 8.240 nan 0.000 0.444 1030 M N 0.020 119.603 119.600 -0.027 0.000 2.394 1030 M HA 0.106 4.586 4.480 -0.000 0.000 0.264 1030 M C 1.951 178.250 176.300 -0.002 0.000 1.073 1030 M CA 1.059 56.352 55.300 -0.012 0.000 1.111 1030 M CB -0.292 32.303 32.600 -0.009 0.000 1.401 1030 M HN 0.215 nan 8.290 nan 0.000 0.448 1031 L N -0.625 120.596 121.223 -0.003 0.000 2.168 1031 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 1031 L C 1.961 178.833 176.870 0.002 0.000 1.078 1031 L CA 1.086 55.928 54.840 0.004 0.000 0.780 1031 L CB -0.171 41.892 42.059 0.005 0.000 0.939 1031 L HN 0.255 nan 8.230 nan 0.000 0.451 1032 E N -0.633 119.565 120.200 -0.002 0.000 2.340 1032 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 1032 E C 0.846 177.445 176.600 -0.003 0.000 0.996 1032 E CA 0.472 56.871 56.400 -0.002 0.000 0.869 1032 E CB 0.379 30.076 29.700 -0.004 0.000 0.835 1032 E HN 0.430 nan 8.360 nan 0.000 0.493 1033 D N -0.074 120.324 120.400 -0.005 0.000 2.943 1033 D HA 0.017 4.657 4.640 -0.000 0.000 0.282 1033 D C 1.722 178.021 176.300 -0.001 0.000 1.148 1033 D CA 0.267 54.265 54.000 -0.004 0.000 1.006 1033 D CB 0.002 40.797 40.800 -0.008 0.000 1.168 1033 D HN -0.026 nan 8.370 nan 0.000 0.450 1034 L N 0.618 121.841 121.223 -0.001 0.000 2.313 1034 L HA 0.221 4.561 4.340 -0.000 0.000 0.214 1034 L C 0.936 177.810 176.870 0.007 0.000 1.119 1034 L CA 0.931 55.773 54.840 0.004 0.000 0.809 1034 L CB -1.665 40.396 42.059 0.005 0.000 0.933 1034 L HN 0.216 nan 8.230 nan 0.000 0.449 1035 G N 1.631 110.435 108.800 0.007 0.000 2.387 1035 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.270 1035 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.270 1035 G C 0.063 174.972 174.900 0.015 0.000 0.957 1035 G CA -0.066 45.040 45.100 0.010 0.000 1.352 1035 G HN 0.095 nan 8.290 nan 0.000 0.457 1036 M N 1.775 121.386 119.600 0.018 0.000 2.063 1036 M HA 0.266 4.746 4.480 -0.000 0.000 0.348 1036 M C 0.622 176.939 176.300 0.028 0.000 1.180 1036 M CA -1.069 54.246 55.300 0.025 0.000 1.059 1036 M CB 0.268 32.886 32.600 0.030 0.000 1.544 1036 M HN 0.377 nan 8.290 nan 0.000 0.447 1045 V N 4.468 124.420 119.914 0.064 0.000 2.381 1045 V HA 0.258 4.378 4.120 -0.000 0.000 0.257 1045 V C -1.803 174.337 176.094 0.077 0.000 1.057 1045 V CA -0.888 61.448 62.300 0.059 0.000 1.013 1045 V CB 0.450 32.301 31.823 0.047 0.000 1.069 1045 V HN 0.476 nan 8.190 nan 0.000 0.484 1046 P HA 0.143 nan 4.420 nan 0.000 0.271 1046 P C -0.535 176.841 177.300 0.128 0.000 1.233 1046 P CA 0.105 63.258 63.100 0.088 0.000 0.764 1046 P CB 0.790 32.532 31.700 0.071 0.000 0.825 1047 L N 6.927 128.231 121.223 0.135 0.000 2.709 1047 L HA 0.246 4.586 4.340 -0.000 0.000 0.236 1047 L C -0.945 175.951 176.870 0.044 0.000 1.266 1047 L CA -1.899 53.075 54.840 0.223 0.000 0.987 1047 L CB 1.158 43.350 42.059 0.221 0.000 1.306 1047 L HN 0.189 nan 8.230 nan 0.000 0.467 1048 P HA -0.238 nan 4.420 nan 0.000 0.218 1048 P C 0.662 177.804 177.300 -0.264 0.000 1.154 1048 P CA 1.667 64.698 63.100 -0.115 0.000 0.872 1048 P CB 0.237 31.886 31.700 -0.085 0.000 0.790 1049 N N -0.970 117.344 118.700 -0.644 0.000 2.550 1049 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 1049 N C -0.082 175.212 175.510 -0.361 0.000 1.110 1049 N CA 0.432 53.066 53.050 -0.694 0.000 0.912 1049 N CB -0.081 37.562 38.487 -1.407 0.000 0.968 1049 N HN 0.103 nan 8.380 nan 0.000 0.448 1050 V N 1.579 121.370 119.914 -0.204 0.000 2.443 1050 V HA 0.286 4.406 4.120 -0.000 0.000 0.293 1050 V C -0.513 175.570 176.094 -0.020 0.000 1.021 1050 V CA -1.373 60.897 62.300 -0.050 0.000 0.848 1050 V CB 1.367 33.210 31.823 0.034 0.000 0.998 1050 V HN 0.217 nan 8.190 nan 0.000 0.424 1051 N N 4.002 122.702 118.700 -0.000 0.000 2.483 1051 N HA 0.473 5.213 4.740 -0.000 0.000 0.269 1051 N C 1.189 176.744 175.510 0.076 0.000 1.209 1051 N CA 0.007 53.081 53.050 0.041 0.000 0.969 1051 N CB 1.180 39.690 38.487 0.039 0.000 1.173 1051 N HN 0.584 nan 8.380 nan 0.000 0.475 1052 A N 1.119 124.049 122.820 0.183 0.000 1.927 1052 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 1052 A C 2.216 179.974 177.584 0.289 0.000 1.185 1052 A CA 2.587 54.861 52.037 0.395 0.000 0.639 1052 A CB -1.690 17.561 19.000 0.418 0.000 0.820 1052 A HN 0.940 nan 8.150 nan 0.000 0.451 1053 A N -0.030 122.891 122.820 0.168 0.000 1.859 1053 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 1053 A C 2.050 179.692 177.584 0.097 0.000 1.209 1053 A CA 2.070 54.179 52.037 0.120 0.000 0.639 1053 A CB -0.616 18.425 19.000 0.068 0.000 0.835 1053 A HN 0.453 nan 8.150 nan 0.000 0.450 1054 I N -0.591 120.015 120.570 0.060 0.000 2.286 1054 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 1054 I C 2.512 178.639 176.117 0.015 0.000 1.104 1054 I CA 0.963 62.289 61.300 0.044 0.000 1.397 1054 I CB -1.338 36.683 38.000 0.034 0.000 1.072 1054 I HN 0.406 nan 8.210 nan 0.000 0.417 1055 L N 0.886 122.064 121.223 -0.075 0.000 2.079 1055 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 1055 L C 2.658 179.343 176.870 -0.308 0.000 1.081 1055 L CA 1.551 56.231 54.840 -0.267 0.000 0.752 1055 L CB -0.299 41.433 42.059 -0.544 0.000 0.896 1055 L HN 0.171 nan 8.230 nan 0.000 0.433 1056 K N 0.304 120.635 120.400 -0.114 0.000 2.211 1056 K HA -0.239 4.081 4.320 -0.000 0.000 0.203 1056 K C 2.056 178.786 176.600 0.218 0.000 1.050 1056 K CA 1.381 57.793 56.287 0.209 0.000 0.945 1056 K CB 0.119 32.878 32.500 0.431 0.000 0.732 1056 K HN 0.153 nan 8.250 nan 0.000 0.451 1057 K N 0.670 121.187 120.400 0.196 0.000 2.076 1057 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 1057 K C 2.010 178.895 176.600 0.475 0.000 1.051 1057 K CA 1.209 57.697 56.287 0.334 0.000 0.949 1057 K CB -0.334 32.288 32.500 0.202 0.000 0.726 1057 K HN 0.062 nan 8.250 nan 0.000 0.443 1058 V N -0.596 119.476 119.914 0.263 0.000 2.295 1058 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 1058 V C 2.044 178.293 176.094 0.259 0.000 1.049 1058 V CA 1.432 63.861 62.300 0.215 0.000 1.024 1058 V CB -0.689 31.166 31.823 0.055 0.000 0.648 1058 V HN 0.080 nan 8.190 nan 0.000 0.447 1059 I N 0.848 121.520 120.570 0.169 0.000 2.127 1059 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 1059 I C 2.878 179.136 176.117 0.235 0.000 1.075 1059 I CA 2.556 63.956 61.300 0.166 0.000 1.334 1059 I CB -1.571 36.504 38.000 0.126 0.000 1.040 1059 I HN 0.572 nan 8.210 nan 0.000 0.405 1060 Q N -0.191 119.791 119.800 0.304 0.000 2.133 1060 Q HA -0.293 4.047 4.340 -0.000 0.000 0.208 1060 Q C 2.395 178.583 176.000 0.313 0.000 0.991 1060 Q CA 2.592 58.610 55.803 0.359 0.000 0.867 1060 Q CB -0.441 28.606 28.738 0.515 0.000 0.911 1060 Q HN 0.591 nan 8.270 nan 0.000 0.417 1061 W N 0.188 121.480 121.300 -0.014 0.000 2.379 1061 W HA -0.196 4.464 4.660 -0.000 0.000 0.307 1061 W C 2.228 178.698 176.519 -0.082 0.000 1.200 1061 W CA 1.443 58.601 57.345 -0.311 0.000 1.297 1061 W CB -0.494 28.585 29.460 -0.635 0.000 1.140 1061 W HN 0.259 nan 8.180 nan 0.000 0.507 1062 C N 0.075 119.558 119.300 0.304 0.000 2.453 1062 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 1062 C C 2.728 177.714 174.990 -0.007 0.000 1.262 1062 C CA 1.973 61.078 59.018 0.145 0.000 1.718 1062 C CB -1.707 26.182 27.740 0.248 0.000 2.031 1062 C HN 0.537 nan 8.230 nan 0.000 0.480 1063 T N -2.268 112.311 114.554 0.043 0.000 3.139 1063 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 1063 T C 0.983 175.633 174.700 -0.084 0.000 1.164 1063 T CA 1.655 63.757 62.100 0.004 0.000 1.075 1063 T CB -0.737 68.168 68.868 0.062 0.000 0.904 1063 T HN 0.764 nan 8.240 nan 0.000 0.540 1064 H N 0.092 118.987 119.070 -0.291 0.000 2.592 1064 H HA 0.395 4.951 4.556 -0.000 0.000 0.279 1064 H C -0.156 174.773 175.328 -0.665 0.000 1.089 1064 H CA -0.462 55.236 56.048 -0.582 0.000 1.150 1064 H CB 0.188 29.316 29.762 -1.057 0.000 1.575 1064 H HN 0.526 nan 8.280 nan 0.000 0.547 1085 I N 4.349 124.983 120.570 0.107 0.000 2.483 1085 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 1085 I C -1.654 174.559 176.117 0.161 0.000 1.112 1085 I CA -1.251 60.135 61.300 0.142 0.000 1.350 1085 I CB 0.216 38.293 38.000 0.129 0.000 1.419 1085 I HN 0.286 nan 8.210 nan 0.000 0.523 1086 P HA -0.132 nan 4.420 nan 0.000 0.266 1086 P C 0.244 177.681 177.300 0.228 0.000 1.180 1086 P CA -0.019 63.213 63.100 0.220 0.000 0.765 1086 P CB 0.275 32.155 31.700 0.299 0.000 0.806 1087 V N 0.094 120.129 119.914 0.201 0.000 2.670 1087 V HA 0.208 4.328 4.120 -0.000 0.000 0.344 1087 V C 0.428 176.702 176.094 0.300 0.000 1.648 1087 V CA 0.282 62.695 62.300 0.190 0.000 1.673 1087 V CB -1.871 30.033 31.823 0.134 0.000 1.382 1087 V HN 0.899 nan 8.190 nan 0.000 0.503 1088 W N 0.757 122.105 121.300 0.080 0.000 3.389 1088 W HA 0.118 4.778 4.660 -0.000 0.000 0.148 1088 W C 1.234 177.810 176.519 0.096 0.000 0.718 1088 W CA 0.691 58.063 57.345 0.046 0.000 1.341 1088 W CB -0.019 29.441 29.460 -0.001 0.000 0.521 1088 W HN 0.300 nan 8.180 nan 0.000 0.896 1089 D N 1.032 121.794 120.400 0.603 0.000 2.149 1089 D HA -0.240 4.400 4.640 -0.000 0.000 0.198 1089 D C 1.811 178.305 176.300 0.324 0.000 0.990 1089 D CA 2.054 56.398 54.000 0.573 0.000 0.839 1089 D CB -0.368 40.819 40.800 0.645 0.000 0.948 1089 D HN 0.361 nan 8.370 nan 0.000 0.460 1090 Q N -0.067 119.863 119.800 0.217 0.000 2.124 1090 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 1090 Q C 1.849 177.869 176.000 0.033 0.000 0.977 1090 Q CA 1.361 57.238 55.803 0.124 0.000 0.850 1090 Q CB 0.117 28.916 28.738 0.102 0.000 0.901 1090 Q HN 0.142 nan 8.270 nan 0.000 0.429 1091 E N -0.242 119.928 120.200 -0.050 0.000 2.028 1091 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 1091 E C 1.508 177.987 176.600 -0.202 0.000 0.984 1091 E CA 1.151 57.462 56.400 -0.150 0.000 0.800 1091 E CB -0.485 29.070 29.700 -0.240 0.000 0.758 1091 E HN 0.436 nan 8.360 nan 0.000 0.448 1092 F N 0.655 120.301 119.950 -0.507 0.000 2.236 1092 F HA -0.095 4.432 4.527 -0.000 0.000 0.302 1092 F C 1.215 176.916 175.800 -0.165 0.000 1.073 1092 F CA 1.217 58.934 58.000 -0.472 0.000 1.336 1092 F CB 0.118 38.683 39.000 -0.726 0.000 1.040 1092 F HN 0.060 nan 8.300 nan 0.000 0.507 1093 L N 0.165 121.373 121.223 -0.025 0.000 2.667 1093 L HA 0.082 4.422 4.340 -0.000 0.000 0.232 1093 L C 1.945 178.756 176.870 -0.098 0.000 1.138 1093 L CA 0.052 54.856 54.840 -0.059 0.000 0.921 1093 L CB -0.455 41.682 42.059 0.129 0.000 1.180 1093 L HN 0.042 nan 8.230 nan 0.000 0.487 1094 K N 0.777 121.103 120.400 -0.124 0.000 2.442 1094 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 1094 K C 0.760 177.291 176.600 -0.115 0.000 1.044 1094 K CA 0.187 56.413 56.287 -0.101 0.000 0.948 1094 K CB 0.118 32.555 32.500 -0.105 0.000 0.762 1094 K HN 0.096 nan 8.250 nan 0.000 0.472 1095 V N 2.883 122.701 119.914 -0.161 0.000 3.524 1095 V HA -0.142 3.978 4.120 -0.000 0.000 0.303 1095 V C 0.700 176.736 176.094 -0.098 0.000 1.130 1095 V CA -0.008 62.204 62.300 -0.148 0.000 1.225 1095 V CB 0.161 31.866 31.823 -0.197 0.000 1.056 1095 V HN 0.436 nan 8.190 nan 0.000 0.495 1096 D N 1.183 121.533 120.400 -0.082 0.000 2.371 1096 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 1096 D C 0.806 177.081 176.300 -0.041 0.000 1.218 1096 D CA -0.462 53.500 54.000 -0.064 0.000 0.945 1096 D CB 0.897 41.660 40.800 -0.061 0.000 1.137 1096 D HN 0.593 nan 8.370 nan 0.000 0.464 1097 Q N 0.566 120.345 119.800 -0.033 0.000 2.077 1097 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 1097 Q C 2.188 178.217 176.000 0.049 0.000 0.989 1097 Q CA 1.901 57.713 55.803 0.015 0.000 0.853 1097 Q CB -0.649 28.090 28.738 0.002 0.000 0.907 1097 Q HN 0.804 nan 8.270 nan 0.000 0.418 1098 G N 0.892 109.687 108.800 -0.008 0.000 2.574 1098 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 1098 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 1098 G C 1.426 176.351 174.900 0.041 0.000 1.173 1098 G CA 1.755 46.840 45.100 -0.026 0.000 0.772 1098 G HN 0.367 nan 8.290 nan 0.000 0.585 1099 T N 1.147 115.709 114.554 0.013 0.000 2.708 1099 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 1099 T C 2.240 176.965 174.700 0.043 0.000 1.037 1099 T CA 1.127 63.233 62.100 0.009 0.000 1.146 1099 T CB -0.392 68.443 68.868 -0.056 0.000 0.865 1099 T HN 0.094 nan 8.240 nan 0.000 0.435 1100 L N 0.925 122.172 121.223 0.040 0.000 1.963 1100 L HA -0.092 4.248 4.340 -0.000 0.000 0.220 1100 L C 2.126 179.061 176.870 0.109 0.000 1.076 1100 L CA 1.769 56.642 54.840 0.056 0.000 0.772 1100 L CB -1.223 40.873 42.059 0.062 0.000 0.892 1100 L HN 0.247 nan 8.230 nan 0.000 0.435 1101 F N 0.470 120.419 119.950 -0.003 0.000 2.087 1101 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 1101 F C 2.457 178.251 175.800 -0.010 0.000 1.100 1101 F CA 2.114 60.115 58.000 0.003 0.000 1.226 1101 F CB -0.376 38.629 39.000 0.009 0.000 0.983 1101 F HN 0.232 nan 8.300 nan 0.000 0.479 1102 E N 0.512 120.921 120.200 0.349 0.000 2.085 1102 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 1102 E C 2.425 179.071 176.600 0.077 0.000 0.994 1102 E CA 1.610 58.135 56.400 0.210 0.000 0.801 1102 E CB -0.704 29.069 29.700 0.121 0.000 0.743 1102 E HN 0.478 nan 8.360 nan 0.000 0.453 1103 L N 0.445 121.693 121.223 0.041 0.000 2.109 1103 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 1103 L C 2.391 179.220 176.870 -0.067 0.000 1.086 1103 L CA 0.393 55.229 54.840 -0.007 0.000 0.760 1103 L CB -0.289 41.775 42.059 0.008 0.000 0.910 1103 L HN 0.118 nan 8.230 nan 0.000 0.437 1104 I N 0.104 120.618 120.570 -0.093 0.000 2.151 1104 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 1104 I C 2.442 178.466 176.117 -0.156 0.000 1.080 1104 I CA 1.923 63.130 61.300 -0.156 0.000 1.339 1104 I CB -0.953 36.898 38.000 -0.248 0.000 1.039 1104 I HN 0.286 nan 8.210 nan 0.000 0.409 1105 L N 0.368 121.498 121.223 -0.155 0.000 2.044 1105 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 1105 L C 2.900 179.773 176.870 0.005 0.000 1.075 1105 L CA 1.156 55.944 54.840 -0.088 0.000 0.747 1105 L CB -0.849 41.171 42.059 -0.065 0.000 0.903 1105 L HN 0.149 nan 8.230 nan 0.000 0.435 1106 A N 0.529 123.356 122.820 0.011 0.000 1.884 1106 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 1106 A C 2.533 180.128 177.584 0.019 0.000 1.197 1106 A CA 2.362 54.429 52.037 0.050 0.000 0.637 1106 A CB -0.922 18.090 19.000 0.020 0.000 0.827 1106 A HN 0.428 nan 8.150 nan 0.000 0.450 1107 A N 0.122 122.900 122.820 -0.070 0.000 1.845 1107 A HA -0.244 4.077 4.320 -0.000 0.000 0.215 1107 A C 1.995 179.521 177.584 -0.097 0.000 1.195 1107 A CA 2.320 54.272 52.037 -0.141 0.000 0.616 1107 A CB -0.916 17.949 19.000 -0.226 0.000 0.832 1107 A HN 0.662 nan 8.150 nan 0.000 0.443 1108 N N -1.388 117.267 118.700 -0.074 0.000 2.061 1108 N HA -0.255 4.485 4.740 -0.000 0.000 0.193 1108 N C 1.628 177.132 175.510 -0.010 0.000 1.030 1108 N CA 2.353 55.372 53.050 -0.052 0.000 0.856 1108 N CB -0.547 37.908 38.487 -0.054 0.000 1.023 1108 N HN 0.541 nan 8.380 nan 0.000 0.424 1109 Y N 0.727 120.983 120.300 -0.074 0.000 2.145 1109 Y HA 0.010 4.560 4.550 -0.000 0.000 0.286 1109 Y C 1.850 177.719 175.900 -0.050 0.000 1.145 1109 Y CA 1.526 59.594 58.100 -0.053 0.000 1.148 1109 Y CB -0.464 37.970 38.460 -0.043 0.000 0.981 1109 Y HN 0.133 nan 8.280 nan 0.000 0.507 1110 L N 0.329 121.436 121.223 -0.193 0.000 2.465 1110 L HA -0.085 4.255 4.340 -0.000 0.000 0.224 1110 L C 0.331 177.076 176.870 -0.208 0.000 1.145 1110 L CA 1.208 55.891 54.840 -0.261 0.000 0.834 1110 L CB -0.679 41.320 42.059 -0.100 0.000 0.944 1110 L HN 0.218 nan 8.230 nan 0.000 0.451 1111 D N 1.244 121.544 120.400 -0.167 0.000 3.082 1111 D HA -0.222 4.418 4.640 -0.000 0.000 0.234 1111 D C -0.419 175.817 176.300 -0.105 0.000 1.159 1111 D CA 0.573 54.498 54.000 -0.125 0.000 0.875 1111 D CB -0.920 39.804 40.800 -0.126 0.000 0.946 1111 D HN 0.278 nan 8.370 nan 0.000 0.411 1112 I N 2.508 123.005 120.570 -0.122 0.000 2.697 1112 I HA 0.134 4.304 4.170 -0.000 0.000 0.279 1112 I C 1.377 177.400 176.117 -0.155 0.000 1.171 1112 I CA -0.919 60.302 61.300 -0.131 0.000 1.135 1112 I CB 1.067 38.944 38.000 -0.204 0.000 1.445 1112 I HN -0.097 nan 8.210 nan 0.000 0.541 1113 K N 2.798 123.150 120.400 -0.080 0.000 2.097 1113 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 1113 K C 1.973 178.537 176.600 -0.061 0.000 1.052 1113 K CA 2.040 58.293 56.287 -0.057 0.000 0.932 1113 K CB -0.541 31.950 32.500 -0.015 0.000 0.716 1113 K HN 0.709 nan 8.250 nan 0.000 0.455 1114 G N 0.673 109.468 108.800 -0.009 0.000 2.701 1114 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.215 1114 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.215 1114 G C 1.487 176.267 174.900 -0.201 0.000 1.297 1114 G CA 1.047 46.205 45.100 0.097 0.000 0.807 1114 G HN 0.317 nan 8.290 nan 0.000 0.608 1115 L N -0.325 120.308 121.223 -0.983 0.000 2.034 1115 L HA -0.168 4.172 4.340 -0.000 0.000 0.217 1115 L C 2.805 179.361 176.870 -0.524 0.000 1.077 1115 L CA 1.534 55.572 54.840 -1.337 0.000 0.769 1115 L CB -0.260 40.865 42.059 -1.557 0.000 0.890 1115 L HN 0.306 nan 8.230 nan 0.000 0.435 1116 L N -0.083 120.932 121.223 -0.347 0.000 2.012 1116 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 1116 L C 2.169 178.970 176.870 -0.115 0.000 1.073 1116 L CA 2.059 56.784 54.840 -0.192 0.000 0.748 1116 L CB -0.930 41.041 42.059 -0.145 0.000 0.891 1116 L HN 0.316 nan 8.230 nan 0.000 0.431 1117 D N -0.817 119.536 120.400 -0.077 0.000 2.097 1117 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 1117 D C 2.248 178.557 176.300 0.016 0.000 0.989 1117 D CA 1.863 55.854 54.000 -0.015 0.000 0.827 1117 D CB -0.202 40.611 40.800 0.021 0.000 0.966 1117 D HN 0.306 nan 8.370 nan 0.000 0.456 1118 V N 1.662 121.598 119.914 0.036 0.000 2.233 1118 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 1118 V C 2.854 178.989 176.094 0.068 0.000 1.050 1118 V CA 2.568 64.931 62.300 0.105 0.000 1.010 1118 V CB -1.460 30.490 31.823 0.213 0.000 0.637 1118 V HN 0.351 nan 8.190 nan 0.000 0.444 1119 T N -1.571 112.987 114.554 0.008 0.000 2.622 1119 T HA -0.293 4.057 4.350 -0.000 0.000 0.266 1119 T C 1.924 176.632 174.700 0.013 0.000 1.047 1119 T CA 2.016 64.123 62.100 0.012 0.000 1.159 1119 T CB -1.286 67.558 68.868 -0.039 0.000 0.863 1119 T HN 0.462 nan 8.240 nan 0.000 0.422 1120 C N 1.713 121.002 119.300 -0.017 0.000 2.398 1120 C HA -0.034 4.426 4.460 -0.000 0.000 0.276 1120 C C 2.892 177.893 174.990 0.018 0.000 1.222 1120 C CA 1.065 60.074 59.018 -0.014 0.000 1.746 1120 C CB -1.095 26.623 27.740 -0.037 0.000 2.039 1120 C HN 0.697 nan 8.230 nan 0.000 0.470 1121 K N 0.472 120.889 120.400 0.027 0.000 2.032 1121 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 1121 K C 1.931 178.567 176.600 0.059 0.000 1.048 1121 K CA 2.048 58.361 56.287 0.043 0.000 0.927 1121 K CB -0.372 32.160 32.500 0.054 0.000 0.712 1121 K HN 0.482 nan 8.250 nan 0.000 0.441 1122 T N 0.829 115.423 114.554 0.067 0.000 2.685 1122 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 1122 T C 1.856 176.607 174.700 0.085 0.000 1.034 1122 T CA 1.669 63.813 62.100 0.072 0.000 1.149 1122 T CB -0.270 68.642 68.868 0.072 0.000 0.860 1122 T HN 0.030 nan 8.240 nan 0.000 0.449 1123 V N 1.711 121.686 119.914 0.102 0.000 2.270 1123 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 1123 V C 2.939 179.151 176.094 0.197 0.000 1.043 1123 V CA 1.554 63.964 62.300 0.184 0.000 1.014 1123 V CB -1.433 30.490 31.823 0.166 0.000 0.645 1123 V HN 0.540 nan 8.190 nan 0.000 0.447 1124 A N 0.909 123.790 122.820 0.102 0.000 1.884 1124 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 1124 A C 2.062 179.699 177.584 0.088 0.000 1.197 1124 A CA 2.450 54.528 52.037 0.069 0.000 0.637 1124 A CB -0.936 18.083 19.000 0.032 0.000 0.827 1124 A HN 0.620 nan 8.150 nan 0.000 0.450 1125 N N -0.280 118.467 118.700 0.079 0.000 2.192 1125 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 1125 N C 1.670 177.228 175.510 0.079 0.000 1.013 1125 N CA 1.819 54.908 53.050 0.065 0.000 0.863 1125 N CB -0.471 38.048 38.487 0.054 0.000 0.990 1125 N HN 0.642 nan 8.380 nan 0.000 0.430 1126 M N -0.009 119.664 119.600 0.122 0.000 2.374 1126 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 1126 M C 1.675 178.106 176.300 0.218 0.000 1.067 1126 M CA 1.079 56.445 55.300 0.111 0.000 1.103 1126 M CB -0.130 32.513 32.600 0.071 0.000 1.402 1126 M HN 0.087 nan 8.290 nan 0.000 0.444 1127 I N -0.637 120.088 120.570 0.258 0.000 2.628 1127 I HA -0.061 4.109 4.170 -0.000 0.000 0.255 1127 I C 0.614 176.780 176.117 0.081 0.000 1.119 1127 I CA 0.281 61.704 61.300 0.205 0.000 1.448 1127 I CB -0.227 37.826 38.000 0.089 0.000 1.133 1127 I HN 0.052 nan 8.210 nan 0.000 0.438 1128 K N 2.760 123.190 120.400 0.050 0.000 2.161 1128 K HA 0.117 4.437 4.320 -0.000 0.000 0.260 1128 K C 0.577 177.181 176.600 0.007 0.000 1.158 1128 K CA 0.560 56.852 56.287 0.008 0.000 1.172 1128 K CB -0.316 32.190 32.500 0.010 0.000 0.917 1128 K HN 0.546 nan 8.250 nan 0.000 0.410 1129 G N 2.434 111.229 108.800 -0.009 0.000 4.660 1129 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 1129 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 1129 G C -0.154 174.734 174.900 -0.020 0.000 0.646 1129 G CA -0.253 44.842 45.100 -0.007 0.000 0.852 1129 G HN 0.507 nan 8.290 nan 0.000 0.640 1130 K N -0.469 119.903 120.400 -0.046 0.000 1.550 1130 K HA -0.189 4.131 4.320 -0.000 0.000 0.655 1130 K C 0.260 176.847 176.600 -0.021 0.000 1.846 1130 K CA 1.416 57.664 56.287 -0.065 0.000 1.076 1130 K CB -1.337 31.110 32.500 -0.089 0.000 1.876 1130 K HN 1.117 nan 8.250 nan 0.000 0.594 1131 T N -0.545 113.997 114.554 -0.019 0.000 1.247 1131 T HA -0.086 4.264 4.350 -0.000 0.000 0.692 1131 T C -2.208 172.507 174.700 0.026 0.000 0.971 1131 T CA 0.266 62.370 62.100 0.007 0.000 3.665 1131 T CB -0.614 68.262 68.868 0.014 0.000 2.085 1131 T HN 0.474 nan 8.240 nan 0.000 0.386 1132 P HA -0.110 nan 4.420 nan 0.000 0.214 1132 P C 1.483 178.826 177.300 0.072 0.000 1.163 1132 P CA 1.336 64.472 63.100 0.059 0.000 0.883 1132 P CB 0.155 31.898 31.700 0.071 0.000 0.788 1133 E N 0.032 120.269 120.200 0.061 0.000 2.070 1133 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 1133 E C 1.927 178.558 176.600 0.053 0.000 1.004 1133 E CA 1.483 57.917 56.400 0.056 0.000 0.805 1133 E CB -0.977 28.748 29.700 0.043 0.000 0.744 1133 E HN 0.457 nan 8.360 nan 0.000 0.451 1134 E N 0.107 120.335 120.200 0.046 0.000 2.072 1134 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 1134 E C 2.167 178.808 176.600 0.070 0.000 0.985 1134 E CA 0.735 57.159 56.400 0.041 0.000 0.801 1134 E CB -0.167 29.550 29.700 0.028 0.000 0.750 1134 E HN 0.276 nan 8.360 nan 0.000 0.452 1135 I N 1.091 121.723 120.570 0.103 0.000 2.335 1135 I HA -0.301 3.869 4.170 -0.000 0.000 0.251 1135 I C 2.382 178.665 176.117 0.277 0.000 1.129 1135 I CA 1.204 62.623 61.300 0.199 0.000 1.402 1135 I CB -0.232 37.860 38.000 0.154 0.000 1.069 1135 I HN 0.064 nan 8.210 nan 0.000 0.424 1136 R N 0.746 121.345 120.500 0.165 0.000 2.057 1136 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 1136 R C 2.136 178.495 176.300 0.100 0.000 1.136 1136 R CA 0.761 56.950 56.100 0.148 0.000 0.952 1136 R CB -0.310 30.043 30.300 0.088 0.000 0.848 1136 R HN 0.140 nan 8.270 nan 0.000 0.430 1137 K N 0.366 120.797 120.400 0.052 0.000 2.444 1137 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 1137 K C 1.569 178.144 176.600 -0.043 0.000 1.045 1137 K CA 1.341 57.632 56.287 0.006 0.000 0.934 1137 K CB -0.194 32.306 32.500 0.000 0.000 0.756 1137 K HN 0.251 nan 8.250 nan 0.000 0.477 1138 T N -0.698 113.817 114.554 -0.064 0.000 3.039 1138 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 1138 T C 0.747 175.140 174.700 -0.512 0.000 1.052 1138 T CA 0.358 62.279 62.100 -0.298 0.000 1.125 1138 T CB 0.064 68.698 68.868 -0.390 0.000 0.908 1138 T HN 0.084 nan 8.240 nan 0.000 0.473 1139 F N 1.360 121.309 119.950 -0.001 0.000 2.698 1139 F HA 0.418 4.945 4.527 -0.000 0.000 0.304 1139 F C 1.260 177.056 175.800 -0.008 0.000 1.108 1139 F CA -0.710 57.291 58.000 0.001 0.000 1.263 1139 F CB -0.216 38.790 39.000 0.009 0.000 1.013 1139 F HN -0.006 nan 8.300 nan 0.000 0.532 1140 N N 1.454 120.210 118.700 0.093 0.000 3.788 1140 N HA -0.323 4.417 4.740 -0.000 0.000 0.214 1140 N C 0.114 175.665 175.510 0.068 0.000 0.294 1140 N CA 1.985 55.067 53.050 0.053 0.000 2.466 1140 N CB -0.943 37.565 38.487 0.035 0.000 1.407 1140 N HN 0.166 nan 8.380 nan 0.000 0.362 1141 I N 0.566 121.175 120.570 0.065 0.000 7.699 1141 I HA -0.270 3.900 4.170 -0.000 0.000 0.126 1141 I C -0.082 176.035 176.117 0.001 0.000 1.644 1141 I CA 0.652 61.971 61.300 0.031 0.000 2.307 1141 I CB -0.485 37.547 38.000 0.055 0.000 3.328 1141 I HN 0.371 nan 8.210 nan 0.000 0.244 1142 K N 5.397 125.778 120.400 -0.033 0.000 2.205 1142 K HA 0.210 4.530 4.320 -0.000 0.000 0.279 1142 K C 0.572 177.120 176.600 -0.087 0.000 1.027 1142 K CA -0.516 55.744 56.287 -0.044 0.000 0.932 1142 K CB 0.482 32.952 32.500 -0.050 0.000 1.032 1142 K HN 0.411 nan 8.250 nan 0.000 0.466 1143 N N 3.779 122.446 118.700 -0.055 0.000 2.549 1143 N HA -0.067 4.673 4.740 -0.000 0.000 0.267 1143 N C -0.744 174.681 175.510 -0.142 0.000 1.182 1143 N CA -0.013 52.995 53.050 -0.071 0.000 1.019 1143 N CB 0.280 38.802 38.487 0.058 0.000 1.380 1143 N HN 0.508 nan 8.380 nan 0.000 0.505 1144 D N 2.580 122.775 120.400 -0.342 0.000 2.504 1144 D HA -0.028 4.612 4.640 -0.000 0.000 0.243 1144 D C -0.252 175.875 176.300 -0.287 0.000 1.203 1144 D CA -0.170 53.658 54.000 -0.285 0.000 0.847 1144 D CB -0.777 39.857 40.800 -0.278 0.000 0.973 1144 D HN 0.282 nan 8.370 nan 0.000 0.490 1145 F N 1.628 121.581 119.950 0.004 0.000 2.410 1145 F HA 0.181 4.708 4.527 -0.000 0.000 0.349 1145 F C 1.746 177.548 175.800 0.005 0.000 1.117 1145 F CA -1.086 56.917 58.000 0.004 0.000 1.104 1145 F CB 1.340 40.343 39.000 0.005 0.000 1.122 1145 F HN -0.189 nan 8.300 nan 0.000 0.483 1146 T N -0.641 114.037 114.554 0.206 0.000 2.667 1146 T HA 0.045 4.395 4.350 -0.000 0.000 0.305 1146 T C 1.249 176.008 174.700 0.099 0.000 1.022 1146 T CA -0.722 61.446 62.100 0.113 0.000 0.995 1146 T CB 0.800 69.717 68.868 0.080 0.000 1.026 1146 T HN 0.542 nan 8.240 nan 0.000 0.527 1147 E N 1.027 121.263 120.200 0.061 0.000 2.019 1147 E HA -0.194 4.156 4.350 -0.000 0.000 0.208 1147 E C 2.134 178.753 176.600 0.032 0.000 1.030 1147 E CA 2.035 58.461 56.400 0.043 0.000 0.856 1147 E CB -0.666 29.052 29.700 0.029 0.000 0.781 1147 E HN 0.820 nan 8.360 nan 0.000 0.471 1148 E N 0.958 121.173 120.200 0.025 0.000 2.070 1148 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 1148 E C 2.102 178.700 176.600 -0.003 0.000 1.004 1148 E CA 1.422 57.827 56.400 0.009 0.000 0.805 1148 E CB -0.162 29.544 29.700 0.011 0.000 0.744 1148 E HN 0.318 nan 8.360 nan 0.000 0.451 1149 E N 0.419 120.631 120.200 0.021 0.000 2.019 1149 E HA -0.329 4.021 4.350 -0.000 0.000 0.208 1149 E C 2.222 178.741 176.600 -0.134 0.000 1.030 1149 E CA 1.603 58.004 56.400 0.001 0.000 0.856 1149 E CB -0.235 29.552 29.700 0.144 0.000 0.781 1149 E HN 0.308 nan 8.360 nan 0.000 0.471 1150 E N 0.541 120.685 120.200 -0.092 0.000 2.108 1150 E HA -0.319 4.031 4.350 -0.000 0.000 0.203 1150 E C 1.944 178.426 176.600 -0.197 0.000 1.022 1150 E CA 1.623 57.884 56.400 -0.233 0.000 0.823 1150 E CB -0.185 29.526 29.700 0.018 0.000 0.744 1150 E HN 0.291 nan 8.360 nan 0.000 0.456 1151 A N 0.597 123.362 122.820 -0.092 0.000 1.849 1151 A HA -0.347 3.973 4.320 -0.000 0.000 0.217 1151 A C 2.229 179.757 177.584 -0.094 0.000 1.202 1151 A CA 2.252 54.248 52.037 -0.069 0.000 0.629 1151 A CB -1.140 17.840 19.000 -0.034 0.000 0.834 1151 A HN 0.441 nan 8.150 nan 0.000 0.447 1152 Q N -0.083 119.660 119.800 -0.094 0.000 2.133 1152 Q HA -0.163 4.177 4.340 -0.000 0.000 0.208 1152 Q C 1.823 177.744 176.000 -0.131 0.000 0.991 1152 Q CA 2.560 58.308 55.803 -0.091 0.000 0.867 1152 Q CB -0.807 27.887 28.738 -0.074 0.000 0.911 1152 Q HN 0.381 nan 8.270 nan 0.000 0.417 1153 V N 0.515 120.285 119.914 -0.240 0.000 2.407 1153 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 1153 V C 2.324 178.306 176.094 -0.188 0.000 1.055 1153 V CA 2.287 64.409 62.300 -0.298 0.000 1.049 1153 V CB -0.579 30.842 31.823 -0.671 0.000 0.662 1153 V HN 0.363 nan 8.190 nan 0.000 0.455 1154 R N 0.130 120.533 120.500 -0.162 0.000 2.090 1154 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 1154 R C 2.421 178.698 176.300 -0.039 0.000 1.110 1154 R CA 1.311 57.362 56.100 -0.081 0.000 0.973 1154 R CB -0.305 29.957 30.300 -0.063 0.000 0.869 1154 R HN 0.426 nan 8.270 nan 0.000 0.440 1155 K N 1.283 121.656 120.400 -0.045 0.000 2.097 1155 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 1155 K C 1.720 178.312 176.600 -0.012 0.000 1.050 1155 K CA 1.386 57.660 56.287 -0.022 0.000 0.938 1155 K CB 0.180 32.664 32.500 -0.026 0.000 0.718 1155 K HN 0.174 nan 8.250 nan 0.000 0.442 1156 E N -0.080 120.104 120.200 -0.027 0.000 2.152 1156 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 1156 E C 0.463 177.071 176.600 0.013 0.000 0.983 1156 E CA 0.579 56.971 56.400 -0.012 0.000 0.818 1156 E CB 0.184 29.867 29.700 -0.029 0.000 0.758 1156 E HN 0.302 nan 8.360 nan 0.000 0.467 1157 N N 1.502 120.209 118.700 0.011 0.000 2.380 1157 N HA 0.017 4.757 4.740 -0.000 0.000 0.255 1157 N C -0.120 175.451 175.510 0.102 0.000 1.158 1157 N CA -0.014 53.067 53.050 0.051 0.000 0.878 1157 N CB 0.757 39.251 38.487 0.012 0.000 1.138 1157 N HN 0.115 nan 8.380 nan 0.000 0.509 1158 Q N 0.340 120.198 119.800 0.097 0.000 2.614 1158 Q HA 0.062 4.402 4.340 -0.000 0.000 0.244 1158 Q C -0.637 175.520 176.000 0.263 0.000 1.097 1158 Q CA 0.472 56.349 55.803 0.123 0.000 0.986 1158 Q CB 1.108 29.883 28.738 0.062 0.000 1.308 1158 Q HN 0.336 nan 8.270 nan 0.000 0.546 1159 W N 0.000 121.294 121.300 -0.009 0.000 2.388 1159 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1159 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 1159 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 1159 W HN 0.000 nan 8.180 nan 0.000 0.535