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 1sfn_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MKHLGQTRSA LHGSHAVITP ETFVRTALAE WPGSAIVLHI APVVGLGARF DATA SEQUENCE VQFTAEMPAG AQATESVYQR FAFVLSGEVD VAVGGETRTL REYDYVYLPA DATA SEQUENCE GEKHMLTAKT DARVSVFEKP YQTVEGVQAP GVYWGNEREN PGYPFEGDDH DATA SEQUENCE LIARKLLPDE PAFDFMVSTM SFAPGASLPY AEVHYMEHGL LMLEGEGLYK DATA SEQUENCE LEENYYPVTA GDIIWMGAHC PQWYGALGRN WSKYLLYKDM NRHPL 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.215 176.300 -0.142 0.000 1.140 1001 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1001 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 1002 K N 0.151 120.569 120.400 0.030 0.000 2.113 1002 K HA -0.100 4.220 4.320 0.001 0.000 0.208 1002 K C 1.627 178.242 176.600 0.025 0.000 1.047 1002 K CA 2.123 58.432 56.287 0.037 0.000 0.928 1002 K CB -0.685 31.862 32.500 0.078 0.000 0.716 1002 K HN 0.670 nan 8.250 nan 0.000 0.446 1003 H N -0.472 118.601 119.070 0.005 0.000 2.559 1003 H HA 0.036 4.592 4.556 0.001 0.000 0.273 1003 H C 0.929 176.261 175.328 0.006 0.000 1.000 1003 H CA 0.719 56.770 56.048 0.006 0.000 1.195 1003 H CB -0.239 29.526 29.762 0.005 0.000 1.368 1003 H HN 0.167 nan 8.280 nan 0.000 0.592 1004 L N 0.007 121.012 121.223 -0.364 0.000 2.910 1004 L HA 0.322 4.662 4.340 0.001 0.000 0.252 1004 L C 1.244 178.046 176.870 -0.114 0.000 1.195 1004 L CA 0.309 55.011 54.840 -0.230 0.000 1.003 1004 L CB 0.688 42.569 42.059 -0.297 0.000 1.328 1004 L HN 0.528 nan 8.230 nan 0.000 0.540 1005 G N 0.212 108.967 108.800 -0.076 0.000 2.194 1005 G HA2 -0.305 3.655 3.960 0.001 0.000 0.236 1005 G HA3 -0.305 3.655 3.960 0.001 0.000 0.236 1005 G C 0.282 175.169 174.900 -0.023 0.000 0.987 1005 G CA 0.079 45.159 45.100 -0.034 0.000 0.635 1005 G HN 0.426 nan 8.290 nan 0.000 0.520 1006 Q N 1.284 121.062 119.800 -0.037 0.000 2.332 1006 Q HA 0.541 4.881 4.340 0.001 0.000 0.263 1006 Q C 0.380 176.383 176.000 0.006 0.000 0.979 1006 Q CA 0.936 56.731 55.803 -0.014 0.000 0.885 1006 Q CB 0.497 29.221 28.738 -0.024 0.000 1.218 1006 Q HN 0.735 nan 8.270 nan 0.000 0.405 1007 T N 0.562 115.131 114.554 0.024 0.000 2.749 1007 T HA 0.404 4.755 4.350 0.001 0.000 0.310 1007 T C -0.044 174.693 174.700 0.061 0.000 1.496 1007 T CA -1.027 61.093 62.100 0.034 0.000 1.006 1007 T CB 1.024 69.912 68.868 0.034 0.000 1.457 1007 T HN 0.717 nan 8.240 nan 0.000 0.497 1008 R N -0.140 120.401 120.500 0.067 0.000 2.397 1008 R HA 0.365 4.705 4.340 0.001 0.000 0.241 1008 R C 0.324 176.700 176.300 0.127 0.000 0.914 1008 R CA -0.316 55.852 56.100 0.113 0.000 1.071 1008 R CB 0.582 30.941 30.300 0.099 0.000 1.116 1008 R HN 0.530 nan 8.270 nan 0.000 0.524 1009 S N 0.776 116.528 115.700 0.086 0.000 2.603 1009 S HA 0.609 5.079 4.470 0.001 0.000 0.268 1009 S C -0.082 174.578 174.600 0.100 0.000 1.317 1009 S CA -0.395 57.847 58.200 0.069 0.000 1.012 1009 S CB 1.601 64.835 63.200 0.057 0.000 0.926 1009 S HN 0.383 nan 8.310 nan 0.000 0.539 1010 A N 1.700 124.563 122.820 0.073 0.000 2.594 1010 A HA 0.633 4.953 4.320 0.001 0.000 0.296 1010 A C -1.785 175.828 177.584 0.048 0.000 1.061 1010 A CA -0.551 51.552 52.037 0.111 0.000 0.689 1010 A CB 1.145 20.335 19.000 0.317 0.000 1.280 1010 A HN 0.653 nan 8.150 nan 0.000 0.406 1011 L N 2.278 123.470 121.223 -0.051 0.000 2.385 1011 L HA 0.819 5.159 4.340 0.001 0.000 0.273 1011 L C -1.247 175.430 176.870 -0.322 0.000 0.990 1011 L CA -0.103 54.682 54.840 -0.091 0.000 0.821 1011 L CB 1.501 43.513 42.059 -0.078 0.000 1.279 1011 L HN 1.031 nan 8.230 nan 0.000 0.412 1012 H N 1.629 120.616 119.070 -0.139 0.000 2.941 1012 H HA 0.468 5.025 4.556 0.000 0.000 0.344 1012 H C 0.941 176.257 175.328 -0.020 0.000 1.235 1012 H CA 0.164 56.112 56.048 -0.166 0.000 1.149 1012 H CB 1.914 31.401 29.762 -0.459 0.000 1.885 1012 H HN 0.651 nan 8.280 nan 0.000 0.558 1013 G N -0.422 108.467 108.800 0.147 0.000 2.476 1013 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 1013 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 1013 G C 0.697 175.747 174.900 0.250 0.000 1.164 1013 G CA 1.309 46.510 45.100 0.169 0.000 0.768 1013 G HN 0.455 nan 8.290 nan 0.000 0.560 1014 S N -0.225 115.544 115.700 0.115 0.000 2.602 1014 S HA 0.370 4.840 4.470 0.001 0.000 0.240 1014 S C -0.307 174.060 174.600 -0.388 0.000 0.992 1014 S CA -0.093 58.049 58.200 -0.095 0.000 0.971 1014 S CB 0.162 63.336 63.200 -0.043 0.000 0.855 1014 S HN 0.918 nan 8.310 nan 0.000 0.481 1015 H N -1.940 117.013 119.070 -0.194 0.000 3.005 1015 H HA 0.745 5.302 4.556 0.000 0.000 0.311 1015 H C -1.289 174.146 175.328 0.178 0.000 1.366 1015 H CA -0.906 55.016 56.048 -0.210 0.000 1.210 1015 H CB 0.417 30.029 29.762 -0.250 0.000 1.894 1015 H HN 0.048 nan 8.280 nan 0.000 0.520 1016 A N 1.380 124.363 122.820 0.272 0.000 2.547 1016 A HA 0.606 4.926 4.320 0.001 0.000 0.297 1016 A C -1.656 175.956 177.584 0.047 0.000 1.056 1016 A CA -0.517 51.624 52.037 0.173 0.000 0.688 1016 A CB 1.786 20.930 19.000 0.239 0.000 1.282 1016 A HN 0.682 nan 8.150 nan 0.000 0.400 1017 V N 3.117 122.988 119.914 -0.072 0.000 2.334 1017 V HA 0.401 4.522 4.120 0.001 0.000 0.281 1017 V C -0.541 175.535 176.094 -0.029 0.000 1.016 1017 V CA -0.022 62.187 62.300 -0.151 0.000 0.832 1017 V CB 0.763 32.372 31.823 -0.358 0.000 0.999 1017 V HN 0.652 nan 8.190 nan 0.000 0.439 1018 I N 5.099 125.679 120.570 0.016 0.000 2.328 1018 I HA 0.418 4.588 4.170 0.001 0.000 0.287 1018 I C 0.605 176.801 176.117 0.131 0.000 1.012 1018 I CA -0.150 61.213 61.300 0.106 0.000 1.195 1018 I CB 1.761 39.856 38.000 0.158 0.000 1.350 1018 I HN 0.661 nan 8.210 nan 0.000 0.464 1019 T N 2.377 116.975 114.554 0.074 0.000 2.929 1019 T HA 0.400 4.750 4.350 0.001 0.000 0.284 1019 T C -2.023 172.451 174.700 -0.376 0.000 1.014 1019 T CA -2.130 59.928 62.100 -0.069 0.000 1.051 1019 T CB 1.867 70.702 68.868 -0.056 0.000 1.028 1019 T HN 0.181 nan 8.240 nan 0.000 0.485 1020 P HA -0.208 nan 4.420 nan 0.000 0.216 1020 P C 1.141 177.953 177.300 -0.812 0.000 1.154 1020 P CA 1.445 63.645 63.100 -1.500 0.000 0.865 1020 P CB -0.034 31.198 31.700 -0.780 0.000 0.789 1021 E N -0.958 119.030 120.200 -0.353 0.000 2.333 1021 E HA -0.144 4.206 4.350 0.001 0.000 0.198 1021 E C 1.598 178.159 176.600 -0.065 0.000 1.007 1021 E CA 1.708 58.015 56.400 -0.155 0.000 0.845 1021 E CB -1.906 27.749 29.700 -0.074 0.000 0.766 1021 E HN 0.370 nan 8.360 nan 0.000 0.507 1022 T N -2.225 112.302 114.554 -0.044 0.000 3.081 1022 T HA 0.114 4.464 4.350 0.001 0.000 0.250 1022 T C 0.512 175.349 174.700 0.228 0.000 1.100 1022 T CA -0.519 61.631 62.100 0.083 0.000 1.038 1022 T CB -0.623 68.302 68.868 0.096 0.000 0.962 1022 T HN 0.123 nan 8.240 nan 0.000 0.516 1023 F N 1.659 121.634 119.950 0.041 0.000 2.628 1023 F HA 0.268 4.796 4.527 0.001 0.000 0.362 1023 F C 0.154 175.956 175.800 0.004 0.000 1.148 1023 F CA -0.781 57.243 58.000 0.039 0.000 1.352 1023 F CB 0.539 39.577 39.000 0.063 0.000 1.081 1023 F HN -0.043 nan 8.300 nan 0.000 0.605 1024 V N 3.658 123.648 119.914 0.127 0.000 2.525 1024 V HA 0.321 4.441 4.120 0.001 0.000 0.299 1024 V C -0.468 175.600 176.094 -0.044 0.000 1.034 1024 V CA -0.965 61.355 62.300 0.034 0.000 0.863 1024 V CB 1.951 33.774 31.823 -0.001 0.000 0.999 1024 V HN 0.553 nan 8.190 nan 0.000 0.423 1025 R N 2.825 123.307 120.500 -0.029 0.000 2.267 1025 R HA 0.638 4.979 4.340 0.001 0.000 0.319 1025 R C 0.521 176.768 176.300 -0.088 0.000 1.067 1025 R CA -0.003 56.055 56.100 -0.070 0.000 0.936 1025 R CB 1.068 31.350 30.300 -0.030 0.000 1.006 1025 R HN 0.988 nan 8.270 nan 0.000 0.452 1026 T N -0.952 113.520 114.554 -0.137 0.000 2.718 1026 T HA 0.898 5.248 4.350 0.001 0.000 0.267 1026 T C -0.436 174.177 174.700 -0.145 0.000 0.957 1026 T CA -0.820 61.201 62.100 -0.131 0.000 1.025 1026 T CB 1.618 70.392 68.868 -0.156 0.000 1.355 1026 T HN 0.460 nan 8.240 nan 0.000 0.572 1027 A N -0.208 122.530 122.820 -0.136 0.000 2.527 1027 A HA 0.825 5.146 4.320 0.001 0.000 0.293 1027 A C -1.542 175.964 177.584 -0.130 0.000 1.117 1027 A CA -0.985 50.981 52.037 -0.119 0.000 0.723 1027 A CB 1.254 20.221 19.000 -0.054 0.000 1.313 1027 A HN 0.841 nan 8.150 nan 0.000 0.411 1028 L N 0.824 121.997 121.223 -0.083 0.000 2.386 1028 L HA 0.543 4.883 4.340 0.001 0.000 0.271 1028 L C 1.423 178.347 176.870 0.090 0.000 0.993 1028 L CA -0.614 54.212 54.840 -0.023 0.000 0.819 1028 L CB 2.102 44.125 42.059 -0.060 0.000 1.294 1028 L HN 0.981 nan 8.230 nan 0.000 0.414 1029 A N 1.996 124.853 122.820 0.062 0.000 1.917 1029 A HA -0.178 4.143 4.320 0.001 0.000 0.219 1029 A C 1.726 179.340 177.584 0.050 0.000 1.182 1029 A CA 1.899 53.964 52.037 0.045 0.000 0.633 1029 A CB -0.356 18.658 19.000 0.024 0.000 0.819 1029 A HN 0.859 nan 8.150 nan 0.000 0.448 1030 E N -1.910 118.340 120.200 0.083 0.000 2.502 1030 E HA -0.115 4.235 4.350 0.001 0.000 0.194 1030 E C -0.406 176.084 176.600 -0.183 0.000 1.062 1030 E CA 0.176 56.542 56.400 -0.056 0.000 0.867 1030 E CB -0.265 29.377 29.700 -0.097 0.000 0.888 1030 E HN 0.828 nan 8.360 nan 0.000 0.510 1031 W N 3.116 124.399 121.300 -0.028 0.000 1.770 1031 W HA 0.326 4.987 4.660 0.000 0.000 0.299 1031 W C -2.293 174.213 176.519 -0.021 0.000 0.803 1031 W CA -2.536 54.801 57.345 -0.013 0.000 2.429 1031 W CB 0.526 29.978 29.460 -0.014 0.000 2.381 1031 W HN -0.122 nan 8.180 nan 0.000 0.496 1032 P HA 0.091 nan 4.420 nan 0.000 0.264 1032 P C 1.081 178.426 177.300 0.076 0.000 1.193 1032 P CA 1.522 64.661 63.100 0.066 0.000 0.763 1032 P CB 1.349 33.059 31.700 0.018 0.000 0.810 1033 G N 2.182 111.022 108.800 0.065 0.000 2.253 1033 G HA2 -0.221 3.739 3.960 0.001 0.000 0.251 1033 G HA3 -0.221 3.739 3.960 0.001 0.000 0.251 1033 G C 0.306 175.254 174.900 0.081 0.000 0.998 1033 G CA 0.156 45.292 45.100 0.061 0.000 0.621 1033 G HN 0.637 nan 8.290 nan 0.000 0.524 1034 S N 0.304 116.078 115.700 0.123 0.000 2.654 1034 S HA 0.782 5.253 4.470 0.001 0.000 0.283 1034 S C 0.407 175.039 174.600 0.053 0.000 1.180 1034 S CA 0.205 58.481 58.200 0.127 0.000 1.021 1034 S CB 1.781 65.132 63.200 0.253 0.000 1.018 1034 S HN 1.502 nan 8.310 nan 0.000 0.532 1035 A N 2.414 125.245 122.820 0.017 0.000 2.290 1035 A HA 0.686 5.007 4.320 0.001 0.000 0.310 1035 A C -0.642 176.878 177.584 -0.108 0.000 1.202 1035 A CA -0.506 51.511 52.037 -0.034 0.000 0.837 1035 A CB 0.110 19.104 19.000 -0.011 0.000 1.139 1035 A HN 0.625 nan 8.150 nan 0.000 0.509 1036 I N 2.999 123.458 120.570 -0.185 0.000 2.433 1036 I HA 0.316 4.487 4.170 0.001 0.000 0.292 1036 I C -0.505 175.419 176.117 -0.320 0.000 1.001 1036 I CA -0.660 60.450 61.300 -0.317 0.000 1.119 1036 I CB 1.579 39.277 38.000 -0.503 0.000 1.289 1036 I HN 0.273 nan 8.210 nan 0.000 0.438 1037 V N 7.428 127.111 119.914 -0.385 0.000 2.266 1037 V HA 0.298 4.418 4.120 0.001 0.000 0.271 1037 V C 0.182 175.783 176.094 -0.823 0.000 1.032 1037 V CA -0.534 61.423 62.300 -0.572 0.000 0.806 1037 V CB 1.492 32.908 31.823 -0.678 0.000 1.052 1037 V HN 0.469 nan 8.190 nan 0.000 0.449 1038 L N 4.463 125.340 121.223 -0.576 0.000 2.385 1038 L HA 0.304 4.644 4.340 0.001 0.000 0.285 1038 L C 1.340 177.943 176.870 -0.445 0.000 1.125 1038 L CA 0.114 54.690 54.840 -0.439 0.000 0.890 1038 L CB 0.242 42.100 42.059 -0.334 0.000 1.251 1038 L HN 0.705 nan 8.230 nan 0.000 0.445 1039 H N 3.595 122.553 119.070 -0.187 0.000 2.343 1039 H HA 0.147 4.703 4.556 0.000 0.000 0.303 1039 H C -0.036 175.189 175.328 -0.171 0.000 1.068 1039 H CA 0.742 56.679 56.048 -0.185 0.000 1.359 1039 H CB 0.159 29.818 29.762 -0.172 0.000 1.402 1039 H HN 0.395 nan 8.280 nan 0.000 0.515 1040 I N 0.956 121.471 120.570 -0.092 0.000 2.418 1040 I HA 0.523 4.693 4.170 0.001 0.000 0.287 1040 I C -0.668 175.203 176.117 -0.410 0.000 1.008 1040 I CA -0.860 60.263 61.300 -0.295 0.000 1.104 1040 I CB 1.905 39.696 38.000 -0.348 0.000 1.264 1040 I HN 0.150 nan 8.210 nan 0.000 0.438 1041 A N 6.999 129.557 122.820 -0.436 0.000 2.384 1041 A HA 0.748 5.069 4.320 0.001 0.000 0.312 1041 A C -2.204 175.105 177.584 -0.459 0.000 1.113 1041 A CA -1.758 50.044 52.037 -0.391 0.000 0.779 1041 A CB 1.156 19.989 19.000 -0.278 0.000 1.307 1041 A HN 0.498 nan 8.150 nan 0.000 0.436 1042 P HA -0.170 nan 4.420 nan 0.000 0.218 1042 P C 1.179 178.301 177.300 -0.297 0.000 1.147 1042 P CA 1.997 64.908 63.100 -0.315 0.000 0.827 1042 P CB -0.153 31.426 31.700 -0.201 0.000 0.778 1043 V N -4.111 115.635 119.914 -0.280 0.000 3.636 1043 V HA 0.026 4.146 4.120 0.001 0.000 0.279 1043 V C 0.768 176.682 176.094 -0.301 0.000 1.263 1043 V CA -0.206 61.951 62.300 -0.238 0.000 1.182 1043 V CB -1.684 30.035 31.823 -0.174 0.000 0.955 1043 V HN -0.139 nan 8.190 nan 0.000 0.443 1044 V N -0.461 119.159 119.914 -0.490 0.000 2.715 1044 V HA 0.749 4.870 4.120 0.001 0.000 0.299 1044 V C 1.715 177.491 176.094 -0.530 0.000 1.054 1044 V CA 0.133 62.067 62.300 -0.609 0.000 1.077 1044 V CB -0.300 30.842 31.823 -1.135 0.000 0.972 1044 V HN 0.756 nan 8.190 nan 0.000 0.484 1045 G N 2.779 111.438 108.800 -0.235 0.000 2.667 1045 G HA2 -0.352 3.608 3.960 0.001 0.000 0.379 1045 G HA3 -0.352 3.608 3.960 0.001 0.000 0.379 1045 G C 0.737 175.660 174.900 0.039 0.000 1.236 1045 G CA 1.119 46.226 45.100 0.012 0.000 0.946 1045 G HN 0.864 nan 8.290 nan 0.000 0.573 1046 L N 2.370 123.719 121.223 0.209 0.000 2.610 1046 L HA 0.440 4.780 4.340 0.001 0.000 0.232 1046 L C 1.379 178.337 176.870 0.146 0.000 1.149 1046 L CA 0.703 55.649 54.840 0.176 0.000 0.872 1046 L CB -0.654 41.537 42.059 0.220 0.000 0.992 1046 L HN 1.383 nan 8.230 nan 0.000 0.447 1047 G N -0.559 108.291 108.800 0.083 0.000 2.535 1047 G HA2 0.352 4.312 3.960 0.001 0.000 0.662 1047 G HA3 0.352 4.312 3.960 0.001 0.000 0.662 1047 G C -1.436 173.507 174.900 0.072 0.000 1.417 1047 G CA -0.466 44.647 45.100 0.022 0.000 0.866 1047 G HN 0.215 nan 8.290 nan 0.000 0.647 1048 A N 0.958 123.724 122.820 -0.090 0.000 2.539 1048 A HA 0.926 5.246 4.320 0.001 0.000 0.296 1048 A C 0.074 177.646 177.584 -0.019 0.000 1.073 1048 A CA -0.773 51.236 52.037 -0.046 0.000 0.700 1048 A CB 1.766 20.448 19.000 -0.529 0.000 1.296 1048 A HN 0.970 nan 8.150 nan 0.000 0.405 1049 R N 0.300 120.918 120.500 0.196 0.000 2.767 1049 R HA 0.502 4.842 4.340 0.001 0.000 0.377 1049 R C -0.851 175.599 176.300 0.249 0.000 1.151 1049 R CA 0.149 56.359 56.100 0.183 0.000 1.046 1049 R CB -0.190 30.245 30.300 0.225 0.000 1.404 1049 R HN 0.668 nan 8.270 nan 0.000 0.580 1050 F N -3.178 116.694 119.950 -0.129 0.000 3.122 1050 F HA 0.693 5.220 4.527 0.000 0.000 0.325 1050 F C -1.424 174.242 175.800 -0.223 0.000 1.162 1050 F CA -1.867 55.996 58.000 -0.228 0.000 0.876 1050 F CB 0.781 39.525 39.000 -0.425 0.000 1.429 1050 F HN -0.223 nan 8.300 nan 0.000 0.484 1051 V N -0.404 119.389 119.914 -0.202 0.000 2.925 1051 V HA 0.776 4.896 4.120 0.001 0.000 0.311 1051 V C -1.488 174.623 176.094 0.028 0.000 1.104 1051 V CA -0.569 61.601 62.300 -0.218 0.000 0.954 1051 V CB 1.582 33.385 31.823 -0.033 0.000 1.022 1051 V HN 1.247 nan 8.190 nan 0.000 0.427 1052 Q N 3.467 123.264 119.800 -0.006 0.000 2.304 1052 Q HA 0.759 5.099 4.340 0.001 0.000 0.270 1052 Q C -1.846 174.154 176.000 -0.001 0.000 1.035 1052 Q CA -0.631 55.176 55.803 0.007 0.000 0.781 1052 Q CB 2.279 31.153 28.738 0.227 0.000 1.261 1052 Q HN 1.034 nan 8.270 nan 0.000 0.444 1053 F N -0.821 119.030 119.950 -0.164 0.000 2.686 1053 F HA 0.710 5.238 4.527 0.000 0.000 0.311 1053 F C -1.230 174.423 175.800 -0.244 0.000 1.128 1053 F CA -0.936 56.888 58.000 -0.294 0.000 0.946 1053 F CB 1.352 40.106 39.000 -0.410 0.000 1.336 1053 F HN 0.329 nan 8.300 nan 0.000 0.457 1054 T N -0.135 114.415 114.554 -0.008 0.000 2.807 1054 T HA 0.846 5.196 4.350 0.001 0.000 0.279 1054 T C -0.693 173.989 174.700 -0.030 0.000 0.993 1054 T CA -0.447 61.648 62.100 -0.008 0.000 0.970 1054 T CB 1.371 70.305 68.868 0.109 0.000 0.950 1054 T HN 1.248 nan 8.240 nan 0.000 0.441 1055 A N 2.974 125.747 122.820 -0.079 0.000 2.260 1055 A HA 0.574 4.895 4.320 0.001 0.000 0.314 1055 A C 0.086 177.672 177.584 0.002 0.000 1.257 1055 A CA -0.876 51.072 52.037 -0.149 0.000 0.871 1055 A CB 0.305 19.050 19.000 -0.424 0.000 1.166 1055 A HN 0.891 nan 8.150 nan 0.000 0.522 1056 E N 3.252 123.461 120.200 0.015 0.000 1.993 1056 E HA 0.297 4.647 4.350 0.001 0.000 0.271 1056 E C -0.891 175.761 176.600 0.087 0.000 1.008 1056 E CA 0.030 56.468 56.400 0.062 0.000 0.814 1056 E CB 0.836 30.568 29.700 0.053 0.000 1.098 1056 E HN 0.682 nan 8.360 nan 0.000 0.407 1057 M N 4.458 124.132 119.600 0.123 0.000 2.080 1057 M HA 0.315 4.795 4.480 0.001 0.000 0.350 1057 M C -2.384 173.978 176.300 0.103 0.000 1.173 1057 M CA -2.048 53.338 55.300 0.144 0.000 1.052 1057 M CB 0.776 33.495 32.600 0.199 0.000 1.577 1057 M HN 0.065 nan 8.290 nan 0.000 0.455 1058 P HA 0.199 nan 4.420 nan 0.000 0.275 1058 P C -0.658 176.679 177.300 0.062 0.000 1.228 1058 P CA -0.416 62.723 63.100 0.065 0.000 0.786 1058 P CB 0.606 32.339 31.700 0.055 0.000 0.927 1059 A N 2.627 125.477 122.820 0.050 0.000 2.584 1059 A HA 0.358 4.678 4.320 0.001 0.000 0.239 1059 A C 1.585 179.192 177.584 0.039 0.000 1.043 1059 A CA 1.120 53.183 52.037 0.044 0.000 0.756 1059 A CB -1.597 17.423 19.000 0.034 0.000 0.963 1059 A HN 0.886 nan 8.150 nan 0.000 0.511 1060 G N 1.047 109.869 108.800 0.037 0.000 2.258 1060 G HA2 0.138 4.098 3.960 0.001 0.000 0.233 1060 G HA3 0.138 4.098 3.960 0.001 0.000 0.233 1060 G C 0.734 175.652 174.900 0.031 0.000 1.006 1060 G CA 0.504 45.621 45.100 0.029 0.000 0.620 1060 G HN 2.306 nan 8.290 nan 0.000 0.511 1061 A N 0.312 123.160 122.820 0.046 0.000 2.483 1061 A HA 0.595 4.915 4.320 0.001 0.000 0.238 1061 A C 0.446 178.054 177.584 0.039 0.000 1.070 1061 A CA 0.856 52.924 52.037 0.052 0.000 0.770 1061 A CB 0.197 19.248 19.000 0.085 0.000 1.008 1061 A HN 0.618 nan 8.150 nan 0.000 0.497 1062 Q N -0.250 119.556 119.800 0.011 0.000 2.377 1062 Q HA 0.656 4.996 4.340 0.001 0.000 0.271 1062 Q C -0.727 175.212 176.000 -0.102 0.000 1.077 1062 Q CA -0.678 55.101 55.803 -0.039 0.000 0.820 1062 Q CB 2.407 31.114 28.738 -0.052 0.000 1.347 1062 Q HN 0.924 nan 8.270 nan 0.000 0.444 1063 A N 1.169 123.848 122.820 -0.234 0.000 2.393 1063 A HA 0.775 5.095 4.320 0.001 0.000 0.306 1063 A C -0.345 176.917 177.584 -0.535 0.000 1.050 1063 A CA -0.533 51.184 52.037 -0.533 0.000 0.724 1063 A CB 1.409 19.753 19.000 -1.094 0.000 1.248 1063 A HN 0.724 nan 8.150 nan 0.000 0.424 1064 T N -0.499 113.731 114.554 -0.541 0.000 2.844 1064 T HA 0.689 5.039 4.350 0.001 0.000 0.274 1064 T C -0.108 174.214 174.700 -0.631 0.000 0.991 1064 T CA -0.716 61.067 62.100 -0.528 0.000 0.983 1064 T CB 0.346 69.010 68.868 -0.339 0.000 1.310 1064 T HN 0.625 nan 8.240 nan 0.000 0.596 1065 E N 1.012 120.808 120.200 -0.673 0.000 2.404 1065 E HA 0.464 4.814 4.350 0.001 0.000 0.261 1065 E C 0.348 176.849 176.600 -0.165 0.000 1.074 1065 E CA -0.658 55.478 56.400 -0.440 0.000 0.917 1065 E CB 0.300 29.821 29.700 -0.297 0.000 0.965 1065 E HN 0.781 nan 8.360 nan 0.000 0.433 1066 S N 0.211 115.903 115.700 -0.013 0.000 2.776 1066 S HA 0.341 4.811 4.470 0.001 0.000 0.306 1066 S C 0.601 175.122 174.600 -0.131 0.000 1.114 1066 S CA -0.843 57.351 58.200 -0.010 0.000 0.973 1066 S CB 0.812 64.130 63.200 0.197 0.000 1.250 1066 S HN 0.267 nan 8.310 nan 0.000 0.549 1067 V N 0.538 120.209 119.914 -0.404 0.000 3.623 1067 V HA 0.203 4.323 4.120 0.001 0.000 0.271 1067 V C -0.483 175.315 176.094 -0.493 0.000 1.248 1067 V CA 0.561 62.560 62.300 -0.501 0.000 1.156 1067 V CB -1.640 29.809 31.823 -0.623 0.000 0.870 1067 V HN 0.659 nan 8.190 nan 0.000 0.453 1068 Y N -1.093 119.286 120.300 0.131 0.000 2.654 1068 Y HA 0.547 5.097 4.550 0.000 0.000 0.327 1068 Y C 0.666 176.663 175.900 0.162 0.000 1.122 1068 Y CA -1.380 56.815 58.100 0.158 0.000 1.227 1068 Y CB 0.445 39.009 38.460 0.174 0.000 1.370 1068 Y HN -0.072 nan 8.280 nan 0.000 0.528 1069 Q N 1.388 121.421 119.800 0.388 0.000 2.352 1069 Q HA 0.259 4.599 4.340 0.001 0.000 0.260 1069 Q C -0.540 175.652 176.000 0.320 0.000 0.976 1069 Q CA -0.124 55.858 55.803 0.298 0.000 0.881 1069 Q CB 1.040 30.091 28.738 0.521 0.000 1.235 1069 Q HN 0.453 nan 8.270 nan 0.000 0.419 1070 R N 2.507 123.127 120.500 0.201 0.000 2.502 1070 R HA 0.346 4.686 4.340 0.001 0.000 0.300 1070 R C -1.972 174.513 176.300 0.309 0.000 0.984 1070 R CA -0.514 55.751 56.100 0.275 0.000 0.882 1070 R CB 0.848 31.291 30.300 0.238 0.000 1.180 1070 R HN 0.581 nan 8.270 nan 0.000 0.444 1071 F N 3.950 124.118 119.950 0.363 0.000 2.375 1071 F HA 0.651 5.178 4.527 0.000 0.000 0.361 1071 F C -1.071 174.917 175.800 0.313 0.000 1.117 1071 F CA -0.422 57.850 58.000 0.453 0.000 1.037 1071 F CB 1.563 41.012 39.000 0.748 0.000 1.192 1071 F HN 0.639 nan 8.300 nan 0.000 0.452 1072 A N 6.581 129.282 122.820 -0.198 0.000 2.303 1072 A HA 0.655 4.975 4.320 0.001 0.000 0.320 1072 A C -1.954 175.575 177.584 -0.091 0.000 1.192 1072 A CA -0.473 51.537 52.037 -0.046 0.000 0.821 1072 A CB 0.443 19.483 19.000 0.066 0.000 1.188 1072 A HN 0.741 nan 8.150 nan 0.000 0.492 1073 F N 3.420 123.339 119.950 -0.052 0.000 2.477 1073 F HA 0.511 5.038 4.527 0.000 0.000 0.335 1073 F C -0.408 175.466 175.800 0.124 0.000 1.130 1073 F CA -0.590 57.461 58.000 0.085 0.000 0.948 1073 F CB 1.734 40.862 39.000 0.213 0.000 1.154 1073 F HN 0.340 nan 8.300 nan 0.000 0.439 1074 V N 8.116 127.998 119.914 -0.053 0.000 2.470 1074 V HA 0.051 4.171 4.120 0.001 0.000 0.276 1074 V C 0.926 177.108 176.094 0.147 0.000 1.040 1074 V CA 0.132 62.466 62.300 0.055 0.000 1.008 1074 V CB 0.924 32.755 31.823 0.012 0.000 0.990 1074 V HN 0.872 nan 8.190 nan 0.000 0.477 1075 L N 3.702 125.072 121.223 0.245 0.000 2.253 1075 L HA 0.191 4.532 4.340 0.001 0.000 0.205 1075 L C 0.923 177.904 176.870 0.186 0.000 1.078 1075 L CA 0.647 55.675 54.840 0.314 0.000 0.805 1075 L CB 0.048 42.278 42.059 0.285 0.000 0.963 1075 L HN 0.825 nan 8.230 nan 0.000 0.459 1076 S N -1.649 114.126 115.700 0.126 0.000 2.588 1076 S HA 0.724 5.194 4.470 0.001 0.000 0.269 1076 S C -0.204 174.435 174.600 0.065 0.000 1.157 1076 S CA -0.256 57.989 58.200 0.076 0.000 0.824 1076 S CB 1.813 65.060 63.200 0.077 0.000 1.126 1076 S HN 0.439 nan 8.310 nan 0.000 0.464 1077 G N 0.876 109.702 108.800 0.042 0.000 2.642 1077 G HA2 0.025 3.985 3.960 0.001 0.000 0.231 1077 G HA3 0.025 3.985 3.960 0.001 0.000 0.231 1077 G C -1.085 173.836 174.900 0.034 0.000 1.338 1077 G CA -0.084 45.041 45.100 0.041 0.000 0.883 1077 G HN 1.040 nan 8.290 nan 0.000 0.570 1078 E N -1.242 118.980 120.200 0.038 0.000 2.246 1078 E HA 0.545 4.895 4.350 0.001 0.000 0.266 1078 E C -0.961 175.667 176.600 0.048 0.000 0.880 1078 E CA -0.779 55.640 56.400 0.032 0.000 0.762 1078 E CB 2.559 32.270 29.700 0.019 0.000 1.180 1078 E HN 0.525 nan 8.360 nan 0.000 0.416 1079 V N 2.851 122.798 119.914 0.054 0.000 2.483 1079 V HA 0.227 4.347 4.120 0.001 0.000 0.297 1079 V C -0.687 175.448 176.094 0.069 0.000 1.027 1079 V CA -1.006 61.337 62.300 0.072 0.000 0.855 1079 V CB 1.897 33.779 31.823 0.099 0.000 0.995 1079 V HN 0.635 nan 8.190 nan 0.000 0.424 1080 D N 3.171 123.608 120.400 0.063 0.000 2.277 1080 D HA 0.381 5.022 4.640 0.001 0.000 0.249 1080 D C -0.379 175.978 176.300 0.096 0.000 1.134 1080 D CA 0.091 54.130 54.000 0.065 0.000 0.863 1080 D CB 2.135 42.959 40.800 0.041 0.000 1.143 1080 D HN 0.263 nan 8.370 nan 0.000 0.458 1081 V N 2.201 122.206 119.914 0.153 0.000 2.328 1081 V HA 0.518 4.638 4.120 0.001 0.000 0.278 1081 V C 0.197 176.430 176.094 0.231 0.000 1.021 1081 V CA -0.825 61.592 62.300 0.195 0.000 0.838 1081 V CB 1.236 33.209 31.823 0.250 0.000 0.999 1081 V HN 0.632 nan 8.190 nan 0.000 0.447 1082 A N 5.847 128.764 122.820 0.161 0.000 2.256 1082 A HA 0.769 5.089 4.320 0.001 0.000 0.317 1082 A C 0.098 177.775 177.584 0.154 0.000 1.318 1082 A CA -0.367 51.754 52.037 0.140 0.000 0.894 1082 A CB 0.920 19.966 19.000 0.075 0.000 1.165 1082 A HN 0.951 nan 8.150 nan 0.000 0.525 1083 V N 1.243 121.266 119.914 0.181 0.000 4.813 1083 V HA 0.875 4.995 4.120 0.001 0.000 0.275 1083 V C 0.885 177.044 176.094 0.107 0.000 1.377 1083 V CA -0.330 62.059 62.300 0.149 0.000 0.774 1083 V CB -0.370 31.554 31.823 0.169 0.000 1.308 1083 V HN 0.999 nan 8.190 nan 0.000 0.426 1084 G N -0.471 108.385 108.800 0.093 0.000 2.372 1084 G HA2 0.479 4.440 3.960 0.001 0.000 0.286 1084 G HA3 0.479 4.440 3.960 0.001 0.000 0.286 1084 G C 1.057 175.992 174.900 0.058 0.000 1.153 1084 G CA 0.561 45.699 45.100 0.063 0.000 0.985 1084 G HN 2.061 nan 8.290 nan 0.000 0.429 1085 G N 2.019 110.843 108.800 0.040 0.000 2.855 1085 G HA2 -0.337 3.623 3.960 0.001 0.000 0.231 1085 G HA3 -0.337 3.623 3.960 0.001 0.000 0.231 1085 G C 0.629 175.544 174.900 0.024 0.000 1.242 1085 G CA 0.924 46.040 45.100 0.027 0.000 0.789 1085 G HN 0.979 nan 8.290 nan 0.000 0.517 1086 E N 1.010 121.235 120.200 0.042 0.000 2.242 1086 E HA 0.588 4.938 4.350 0.001 0.000 0.275 1086 E C -0.274 176.358 176.600 0.053 0.000 1.002 1086 E CA 0.126 56.538 56.400 0.021 0.000 0.841 1086 E CB 1.347 31.050 29.700 0.006 0.000 1.109 1086 E HN 0.519 nan 8.360 nan 0.000 0.394 1087 T N 2.506 117.057 114.554 -0.005 0.000 2.993 1087 T HA 0.531 4.881 4.350 0.001 0.000 0.312 1087 T C -1.002 173.647 174.700 -0.084 0.000 1.115 1087 T CA -0.867 61.249 62.100 0.027 0.000 1.027 1087 T CB 1.174 70.066 68.868 0.040 0.000 1.116 1087 T HN 0.530 nan 8.240 nan 0.000 0.464 1088 R N 1.396 121.838 120.500 -0.096 0.000 2.807 1088 R HA 0.663 5.003 4.340 0.001 0.000 0.276 1088 R C -0.657 175.618 176.300 -0.042 0.000 0.979 1088 R CA -1.053 54.930 56.100 -0.196 0.000 0.928 1088 R CB 2.099 32.074 30.300 -0.542 0.000 1.191 1088 R HN 0.700 nan 8.270 nan 0.000 0.471 1089 T N 2.891 117.410 114.554 -0.059 0.000 2.753 1089 T HA 0.396 4.746 4.350 0.001 0.000 0.297 1089 T C -0.197 174.498 174.700 -0.008 0.000 0.981 1089 T CA -0.600 61.493 62.100 -0.012 0.000 0.956 1089 T CB 0.096 68.952 68.868 -0.021 0.000 0.936 1089 T HN 0.281 nan 8.240 nan 0.000 0.463 1090 L N 5.437 126.679 121.223 0.032 0.000 2.312 1090 L HA 0.626 4.966 4.340 0.001 0.000 0.281 1090 L C 0.926 177.801 176.870 0.008 0.000 1.070 1090 L CA -0.929 53.926 54.840 0.025 0.000 0.805 1090 L CB 1.279 43.373 42.059 0.059 0.000 1.174 1090 L HN 0.583 nan 8.230 nan 0.000 0.434 1091 R N 0.442 120.935 120.500 -0.012 0.000 3.112 1091 R HA 0.292 4.633 4.340 0.001 0.000 0.227 1091 R C -0.521 175.762 176.300 -0.028 0.000 1.519 1091 R CA -1.001 55.089 56.100 -0.017 0.000 1.051 1091 R CB 0.850 31.133 30.300 -0.027 0.000 1.652 1091 R HN 0.530 nan 8.270 nan 0.000 0.517 1092 E N 1.139 121.314 120.200 -0.042 0.000 2.652 1092 E HA -0.202 4.148 4.350 0.001 0.000 0.255 1092 E C -0.766 175.824 176.600 -0.016 0.000 0.952 1092 E CA 0.576 56.938 56.400 -0.063 0.000 0.947 1092 E CB 0.140 29.730 29.700 -0.183 0.000 0.912 1092 E HN 0.475 nan 8.360 nan 0.000 0.489 1093 Y N 0.755 120.900 120.300 -0.259 0.000 4.841 1093 Y HA -0.260 4.290 4.550 0.001 0.000 0.242 1093 Y C -0.283 175.378 175.900 -0.398 0.000 1.002 1093 Y CA 0.848 58.670 58.100 -0.464 0.000 2.011 1093 Y CB -1.934 36.508 38.460 -0.031 0.000 1.554 1093 Y HN 0.580 nan 8.280 nan 0.000 0.618 1094 D N 0.290 120.588 120.400 -0.170 0.000 2.253 1094 D HA 0.583 5.224 4.640 0.001 0.000 0.249 1094 D C 0.228 176.452 176.300 -0.128 0.000 1.049 1094 D CA 0.163 54.097 54.000 -0.110 0.000 0.929 1094 D CB 1.221 41.981 40.800 -0.067 0.000 1.176 1094 D HN 0.233 nan 8.370 nan 0.000 0.437 1095 Y N -2.230 118.008 120.300 -0.103 0.000 2.655 1095 Y HA 0.709 5.259 4.550 0.000 0.000 0.336 1095 Y C -1.467 174.357 175.900 -0.126 0.000 1.154 1095 Y CA -1.126 56.870 58.100 -0.174 0.000 1.055 1095 Y CB 0.929 39.303 38.460 -0.143 0.000 1.295 1095 Y HN 0.083 nan 8.280 nan 0.000 0.465 1096 V N 1.365 121.192 119.914 -0.144 0.000 2.888 1096 V HA 0.348 4.468 4.120 0.001 0.000 0.309 1096 V C -1.761 174.252 176.094 -0.136 0.000 1.114 1096 V CA -0.953 61.190 62.300 -0.262 0.000 0.940 1096 V CB 2.132 33.638 31.823 -0.530 0.000 1.021 1096 V HN 0.858 nan 8.190 nan 0.000 0.426 1097 Y N 4.651 124.919 120.300 -0.055 0.000 2.335 1097 Y HA 0.813 5.363 4.550 0.000 0.000 0.338 1097 Y C -1.208 174.680 175.900 -0.020 0.000 0.977 1097 Y CA -0.750 57.454 58.100 0.175 0.000 1.114 1097 Y CB 1.477 40.197 38.460 0.433 0.000 1.182 1097 Y HN 0.561 nan 8.280 nan 0.000 0.463 1098 L N 9.209 129.968 121.223 -0.773 0.000 2.349 1098 L HA 0.546 4.886 4.340 0.001 0.000 0.278 1098 L C -2.401 174.018 176.870 -0.752 0.000 0.996 1098 L CA -2.188 52.251 54.840 -0.669 0.000 0.825 1098 L CB 1.834 43.558 42.059 -0.557 0.000 1.243 1098 L HN 0.565 nan 8.230 nan 0.000 0.412 1099 P HA -0.008 nan 4.420 nan 0.000 0.269 1099 P C -0.502 176.711 177.300 -0.145 0.000 1.217 1099 P CA -0.225 62.693 63.100 -0.303 0.000 0.783 1099 P CB 0.564 32.167 31.700 -0.161 0.000 0.898 1100 A N 2.318 125.112 122.820 -0.044 0.000 2.524 1100 A HA 0.406 4.726 4.320 0.001 0.000 0.250 1100 A C 1.579 179.164 177.584 0.002 0.000 1.078 1100 A CA 0.889 52.952 52.037 0.044 0.000 0.761 1100 A CB -1.540 17.538 19.000 0.130 0.000 1.012 1100 A HN 0.853 nan 8.150 nan 0.000 0.500 1101 G N 1.208 110.010 108.800 0.002 0.000 2.284 1101 G HA2 -0.216 3.744 3.960 0.001 0.000 0.247 1101 G HA3 -0.216 3.744 3.960 0.001 0.000 0.247 1101 G C 0.270 175.173 174.900 0.004 0.000 1.012 1101 G CA 0.261 45.353 45.100 -0.013 0.000 0.618 1101 G HN 0.845 nan 8.290 nan 0.000 0.521 1102 E N 1.610 121.818 120.200 0.013 0.000 2.694 1102 E HA 0.080 4.430 4.350 0.001 0.000 0.250 1102 E C 0.764 177.428 176.600 0.107 0.000 0.963 1102 E CA 0.475 56.894 56.400 0.033 0.000 0.949 1102 E CB 0.467 30.158 29.700 -0.016 0.000 0.911 1102 E HN 0.524 nan 8.360 nan 0.000 0.500 1103 K N 3.022 123.452 120.400 0.049 0.000 2.368 1103 K HA 0.066 4.387 4.320 0.001 0.000 0.282 1103 K C -0.192 176.461 176.600 0.087 0.000 1.035 1103 K CA 0.159 56.452 56.287 0.010 0.000 0.973 1103 K CB 0.308 32.800 32.500 -0.014 0.000 0.957 1103 K HN 0.609 nan 8.250 nan 0.000 0.474 1104 H N 0.988 120.020 119.070 -0.064 0.000 2.950 1104 H HA 0.409 4.965 4.556 0.000 0.000 0.307 1104 H C -1.648 173.629 175.328 -0.086 0.000 1.403 1104 H CA -1.132 54.879 56.048 -0.061 0.000 1.145 1104 H CB 0.798 30.516 29.762 -0.073 0.000 1.844 1104 H HN 0.474 nan 8.280 nan 0.000 0.515 1105 M N 2.010 121.625 119.600 0.024 0.000 2.433 1105 M HA 0.547 5.027 4.480 0.001 0.000 0.290 1105 M C -2.117 174.206 176.300 0.038 0.000 1.173 1105 M CA -0.889 54.370 55.300 -0.068 0.000 0.905 1105 M CB 2.178 34.737 32.600 -0.068 0.000 1.692 1105 M HN 0.651 nan 8.290 nan 0.000 0.462 1106 L N 3.487 124.685 121.223 -0.041 0.000 2.325 1106 L HA 0.589 4.929 4.340 0.001 0.000 0.281 1106 L C -0.802 176.064 176.870 -0.007 0.000 1.004 1106 L CA -0.540 54.301 54.840 0.002 0.000 0.823 1106 L CB 2.095 44.135 42.059 -0.032 0.000 1.236 1106 L HN 0.679 nan 8.230 nan 0.000 0.415 1107 T N 2.020 116.592 114.554 0.031 0.000 2.824 1107 T HA 0.548 4.899 4.350 0.001 0.000 0.282 1107 T C -0.000 174.732 174.700 0.054 0.000 0.993 1107 T CA -0.492 61.627 62.100 0.031 0.000 0.967 1107 T CB 1.831 70.711 68.868 0.021 0.000 0.960 1107 T HN 0.612 nan 8.240 nan 0.000 0.441 1108 A N 3.121 125.979 122.820 0.064 0.000 2.350 1108 A HA 0.319 4.639 4.320 0.001 0.000 0.293 1108 A C 1.239 178.853 177.584 0.050 0.000 1.231 1108 A CA -0.352 51.728 52.037 0.071 0.000 0.883 1108 A CB 0.120 19.172 19.000 0.088 0.000 1.133 1108 A HN 0.907 nan 8.150 nan 0.000 0.533 1109 K N 0.877 121.302 120.400 0.043 0.000 2.296 1109 K HA 0.005 4.325 4.320 0.001 0.000 0.200 1109 K C 0.609 177.227 176.600 0.029 0.000 1.048 1109 K CA 1.263 57.568 56.287 0.030 0.000 0.966 1109 K CB 0.144 32.657 32.500 0.023 0.000 0.754 1109 K HN 0.677 nan 8.250 nan 0.000 0.466 1110 T N 0.135 114.712 114.554 0.037 0.000 2.840 1110 T HA 0.078 4.429 4.350 0.001 0.000 0.317 1110 T C -1.908 172.821 174.700 0.047 0.000 1.401 1110 T CA -0.988 61.133 62.100 0.035 0.000 1.028 1110 T CB 1.362 70.248 68.868 0.028 0.000 1.317 1110 T HN -0.115 nan 8.240 nan 0.000 0.495 1111 D N 2.098 122.526 120.400 0.046 0.000 2.662 1111 D HA 0.427 5.068 4.640 0.001 0.000 0.233 1111 D C 0.067 176.405 176.300 0.064 0.000 1.129 1111 D CA 0.936 54.969 54.000 0.055 0.000 0.851 1111 D CB 0.463 41.293 40.800 0.049 0.000 1.152 1111 D HN 0.812 nan 8.370 nan 0.000 0.507 1112 A N 3.453 126.321 122.820 0.080 0.000 2.532 1112 A HA 0.803 5.124 4.320 0.001 0.000 0.290 1112 A C -0.486 177.161 177.584 0.106 0.000 1.143 1112 A CA -0.861 51.230 52.037 0.090 0.000 0.728 1112 A CB 1.692 20.749 19.000 0.096 0.000 1.317 1112 A HN 0.460 nan 8.150 nan 0.000 0.414 1113 R N -0.087 120.481 120.500 0.112 0.000 2.513 1113 R HA 0.623 4.964 4.340 0.001 0.000 0.301 1113 R C -1.737 174.644 176.300 0.135 0.000 0.968 1113 R CA -0.553 55.618 56.100 0.119 0.000 0.872 1113 R CB 2.306 32.679 30.300 0.123 0.000 1.177 1113 R HN 0.448 nan 8.270 nan 0.000 0.444 1114 V N 1.327 121.314 119.914 0.122 0.000 2.588 1114 V HA 0.323 4.443 4.120 0.001 0.000 0.304 1114 V C -0.200 175.921 176.094 0.046 0.000 1.042 1114 V CA -0.809 61.568 62.300 0.129 0.000 0.877 1114 V CB 1.927 33.859 31.823 0.182 0.000 0.996 1114 V HN 0.734 nan 8.190 nan 0.000 0.425 1115 S N 3.462 119.203 115.700 0.069 0.000 2.489 1115 S HA 0.696 5.167 4.470 0.001 0.000 0.277 1115 S C -0.604 173.854 174.600 -0.237 0.000 1.230 1115 S CA -0.323 57.815 58.200 -0.103 0.000 1.053 1115 S CB 0.795 63.963 63.200 -0.054 0.000 0.955 1115 S HN 0.544 nan 8.310 nan 0.000 0.488 1116 V N 6.052 125.621 119.914 -0.576 0.000 2.656 1116 V HA 0.559 4.679 4.120 0.001 0.000 0.307 1116 V C -1.028 174.597 176.094 -0.782 0.000 1.051 1116 V CA -0.720 61.200 62.300 -0.634 0.000 0.893 1116 V CB 1.554 32.833 31.823 -0.907 0.000 0.999 1116 V HN 0.875 nan 8.190 nan 0.000 0.426 1117 F N 2.064 121.976 119.950 -0.063 0.000 2.482 1117 F HA 0.594 5.122 4.527 0.001 0.000 0.331 1117 F C 0.464 176.255 175.800 -0.016 0.000 1.115 1117 F CA -0.456 57.493 58.000 -0.085 0.000 0.955 1117 F CB 1.827 40.806 39.000 -0.035 0.000 1.136 1117 F HN 0.401 nan 8.300 nan 0.000 0.452 1118 E N 3.496 123.787 120.200 0.150 0.000 2.224 1118 E HA 0.386 4.737 4.350 0.001 0.000 0.265 1118 E C -1.123 175.512 176.600 0.059 0.000 0.878 1118 E CA -1.004 55.507 56.400 0.185 0.000 0.759 1118 E CB 3.070 32.949 29.700 0.300 0.000 1.164 1118 E HN 0.473 nan 8.360 nan 0.000 0.414 1119 K N 3.487 123.945 120.400 0.096 0.000 2.527 1119 K HA 0.452 4.772 4.320 0.001 0.000 0.260 1119 K C -2.872 173.874 176.600 0.244 0.000 0.937 1119 K CA -2.049 54.277 56.287 0.065 0.000 0.826 1119 K CB 2.369 34.840 32.500 -0.049 0.000 1.359 1119 K HN 0.186 nan 8.250 nan 0.000 0.434 1120 P HA 0.051 nan 4.420 nan 0.000 0.276 1120 P C -1.389 176.125 177.300 0.356 0.000 1.244 1120 P CA -0.234 63.087 63.100 0.370 0.000 0.801 1120 P CB 0.450 32.325 31.700 0.292 0.000 1.006 1121 Y N 1.115 121.555 120.300 0.233 0.000 2.326 1121 Y HA 0.194 4.744 4.550 0.000 0.000 0.337 1121 Y C 0.488 176.484 175.900 0.160 0.000 1.023 1121 Y CA -0.215 58.011 58.100 0.210 0.000 1.143 1121 Y CB 1.156 39.730 38.460 0.191 0.000 1.183 1121 Y HN 0.276 nan 8.280 nan 0.000 0.485 1122 Q N 5.566 125.077 119.800 -0.481 0.000 2.566 1122 Q HA 0.167 4.507 4.340 0.001 0.000 0.221 1122 Q C 0.097 175.715 176.000 -0.637 0.000 1.195 1122 Q CA -0.583 55.001 55.803 -0.366 0.000 0.967 1122 Q CB 0.349 28.981 28.738 -0.176 0.000 1.337 1122 Q HN 0.798 nan 8.270 nan 0.000 0.553 1123 T N -1.892 112.420 114.554 -0.403 0.000 2.791 1123 T HA 0.228 4.578 4.350 0.001 0.000 0.323 1123 T C 0.317 174.969 174.700 -0.080 0.000 1.082 1123 T CA -0.559 61.450 62.100 -0.151 0.000 1.084 1123 T CB 0.769 69.712 68.868 0.124 0.000 0.992 1123 T HN 0.194 nan 8.240 nan 0.000 0.547 1124 V N 2.611 122.532 119.914 0.012 0.000 2.483 1124 V HA 0.261 4.381 4.120 0.001 0.000 0.297 1124 V C 1.320 177.440 176.094 0.044 0.000 1.027 1124 V CA -0.778 61.533 62.300 0.019 0.000 0.855 1124 V CB 1.431 33.269 31.823 0.025 0.000 0.995 1124 V HN 1.002 nan 8.190 nan 0.000 0.424 1125 E N 4.178 124.397 120.200 0.032 0.000 2.181 1125 E HA -0.270 4.081 4.350 0.001 0.000 0.225 1125 E C 1.897 178.520 176.600 0.039 0.000 1.073 1125 E CA 2.462 58.882 56.400 0.033 0.000 0.916 1125 E CB -0.169 29.544 29.700 0.022 0.000 0.793 1125 E HN 0.939 nan 8.360 nan 0.000 0.472 1126 G N -0.624 108.197 108.800 0.036 0.000 3.233 1126 G HA2 0.258 4.218 3.960 0.001 0.000 0.234 1126 G HA3 0.258 4.218 3.960 0.001 0.000 0.234 1126 G C -0.047 174.879 174.900 0.044 0.000 1.137 1126 G CA -0.048 45.074 45.100 0.036 0.000 0.763 1126 G HN 0.061 nan 8.290 nan 0.000 0.549 1127 V N 0.557 120.506 119.914 0.058 0.000 2.435 1127 V HA 0.336 4.456 4.120 0.001 0.000 0.290 1127 V C -0.096 176.049 176.094 0.086 0.000 1.030 1127 V CA -0.874 61.467 62.300 0.069 0.000 0.881 1127 V CB 1.799 33.669 31.823 0.078 0.000 0.983 1127 V HN 0.320 nan 8.190 nan 0.000 0.445 1128 Q N 2.937 122.774 119.800 0.061 0.000 2.261 1128 Q HA 0.629 4.969 4.340 0.001 0.000 0.252 1128 Q C 0.168 176.177 176.000 0.016 0.000 0.915 1128 Q CA -0.521 55.308 55.803 0.044 0.000 0.915 1128 Q CB 1.401 30.154 28.738 0.024 0.000 1.204 1128 Q HN 0.947 nan 8.270 nan 0.000 0.421 1129 A N 5.707 128.506 122.820 -0.034 0.000 2.531 1129 A HA 0.271 4.591 4.320 0.001 0.000 0.236 1129 A C -2.048 175.403 177.584 -0.222 0.000 1.062 1129 A CA -0.949 50.947 52.037 -0.235 0.000 0.760 1129 A CB -0.358 18.354 19.000 -0.479 0.000 0.995 1129 A HN 0.680 nan 8.150 nan 0.000 0.501 1130 P HA 0.249 nan 4.420 nan 0.000 0.271 1130 P C 0.460 177.712 177.300 -0.079 0.000 1.218 1130 P CA 0.213 63.137 63.100 -0.293 0.000 0.780 1130 P CB 0.790 31.950 31.700 -0.900 0.000 0.901 1131 G N 1.128 109.958 108.800 0.050 0.000 2.535 1131 G HA2 0.338 4.299 3.960 0.001 0.000 0.282 1131 G HA3 0.338 4.299 3.960 0.001 0.000 0.282 1131 G C -0.307 174.726 174.900 0.222 0.000 1.350 1131 G CA -0.709 44.454 45.100 0.105 0.000 1.039 1131 G HN 0.387 nan 8.290 nan 0.000 0.509 1132 V N -0.180 119.813 119.914 0.132 0.000 2.788 1132 V HA 0.150 4.271 4.120 0.001 0.000 0.307 1132 V C -0.427 175.772 176.094 0.175 0.000 1.069 1132 V CA 0.591 62.924 62.300 0.056 0.000 1.173 1132 V CB 0.418 32.171 31.823 -0.117 0.000 0.925 1132 V HN 0.550 nan 8.190 nan 0.000 0.492 1133 Y N 3.917 124.224 120.300 0.011 0.000 2.386 1133 Y HA 0.586 5.136 4.550 0.001 0.000 0.334 1133 Y C -0.978 174.853 175.900 -0.115 0.000 1.002 1133 Y CA -1.174 56.981 58.100 0.091 0.000 1.068 1133 Y CB 1.399 40.031 38.460 0.286 0.000 1.203 1133 Y HN 0.677 nan 8.280 nan 0.000 0.443 1134 W N 3.938 124.970 121.300 -0.447 0.000 2.647 1134 W HA 0.841 5.501 4.660 0.000 0.000 0.353 1134 W C 0.014 176.132 176.519 -0.669 0.000 1.080 1134 W CA -0.709 56.384 57.345 -0.420 0.000 1.208 1134 W CB 1.932 31.195 29.460 -0.328 0.000 1.396 1134 W HN 0.858 nan 8.180 nan 0.000 0.573 1135 G N 0.815 109.249 108.800 -0.610 0.000 2.466 1135 G HA2 0.376 4.337 3.960 0.001 0.000 0.291 1135 G HA3 0.376 4.337 3.960 0.001 0.000 0.291 1135 G C -2.345 172.077 174.900 -0.797 0.000 1.460 1135 G CA -1.076 43.581 45.100 -0.738 0.000 0.791 1135 G HN 0.489 nan 8.290 nan 0.000 0.505 1136 N N -0.481 118.138 118.700 -0.135 0.000 2.295 1136 N HA 0.314 5.054 4.740 0.001 0.000 0.293 1136 N C 0.866 176.601 175.510 0.375 0.000 1.040 1136 N CA -0.590 52.529 53.050 0.115 0.000 0.840 1136 N CB 2.327 40.846 38.487 0.054 0.000 1.468 1136 N HN 0.443 nan 8.380 nan 0.000 0.478 1137 E N 2.752 123.241 120.200 0.481 0.000 2.058 1137 E HA -0.172 4.178 4.350 0.001 0.000 0.194 1137 E C 0.823 177.588 176.600 0.275 0.000 0.997 1137 E CA 1.442 58.091 56.400 0.414 0.000 0.801 1137 E CB 0.199 30.129 29.700 0.384 0.000 0.746 1137 E HN 0.617 nan 8.360 nan 0.000 0.450 1138 R N 0.117 120.777 120.500 0.267 0.000 2.115 1138 R HA -0.069 4.271 4.340 0.001 0.000 0.230 1138 R C 2.265 178.634 176.300 0.115 0.000 1.111 1138 R CA 1.060 57.267 56.100 0.179 0.000 0.976 1138 R CB -0.158 30.240 30.300 0.164 0.000 0.870 1138 R HN 0.293 nan 8.270 nan 0.000 0.445 1139 E N 0.788 121.058 120.200 0.116 0.000 2.204 1139 E HA -0.084 4.267 4.350 0.001 0.000 0.194 1139 E C 0.565 177.220 176.600 0.091 0.000 0.989 1139 E CA 0.110 56.559 56.400 0.082 0.000 0.824 1139 E CB -0.081 29.660 29.700 0.068 0.000 0.756 1139 E HN 0.156 nan 8.360 nan 0.000 0.477 1140 N N 2.187 120.963 118.700 0.128 0.000 2.438 1140 N HA 0.005 4.746 4.740 0.001 0.000 0.267 1140 N C -2.381 173.182 175.510 0.088 0.000 1.222 1140 N CA -1.065 52.060 53.050 0.126 0.000 0.930 1140 N CB 0.795 39.384 38.487 0.169 0.000 1.083 1140 N HN -0.081 nan 8.380 nan 0.000 0.476 1141 P HA 0.184 nan 4.420 nan 0.000 0.251 1141 P C 0.541 177.888 177.300 0.079 0.000 1.718 1141 P CA -0.369 62.766 63.100 0.059 0.000 1.119 1141 P CB -0.004 31.728 31.700 0.053 0.000 1.762 1142 G N 3.322 112.156 108.800 0.057 0.000 2.608 1142 G HA2 0.106 4.066 3.960 0.001 0.000 0.291 1142 G HA3 0.106 4.066 3.960 0.001 0.000 0.291 1142 G C -0.604 174.367 174.900 0.119 0.000 1.306 1142 G CA -0.095 45.039 45.100 0.057 0.000 1.085 1142 G HN 0.528 nan 8.290 nan 0.000 0.619 1143 Y N -3.324 116.985 120.300 0.015 0.000 2.524 1143 Y HA 0.669 5.219 4.550 0.001 0.000 0.344 1143 Y C -2.741 173.181 175.900 0.037 0.000 1.012 1143 Y CA -3.848 54.263 58.100 0.018 0.000 1.068 1143 Y CB 0.749 39.211 38.460 0.002 0.000 1.249 1143 Y HN 0.217 nan 8.280 nan 0.000 0.468 1144 P HA 0.002 nan 4.420 nan 0.000 0.265 1144 P C 0.530 177.876 177.300 0.077 0.000 1.222 1144 P CA 0.194 63.327 63.100 0.055 0.000 0.767 1144 P CB 0.085 31.833 31.700 0.079 0.000 0.801 1145 F N 4.497 124.326 119.950 -0.202 0.000 2.117 1145 F HA -0.270 4.257 4.527 0.001 0.000 0.297 1145 F C 1.129 176.958 175.800 0.049 0.000 1.185 1145 F CA 1.904 59.802 58.000 -0.170 0.000 1.242 1145 F CB -0.280 38.584 39.000 -0.227 0.000 0.931 1145 F HN 0.360 nan 8.300 nan 0.000 0.540 1146 E N -0.734 119.319 120.200 -0.245 0.000 3.269 1146 E HA 0.338 4.688 4.350 0.001 0.000 0.221 1146 E C 0.719 177.282 176.600 -0.061 0.000 1.113 1146 E CA 0.423 56.662 56.400 -0.270 0.000 1.385 1146 E CB -0.062 29.452 29.700 -0.311 0.000 1.345 1146 E HN 0.735 nan 8.360 nan 0.000 0.435 1147 G N 1.665 110.460 108.800 -0.008 0.000 2.213 1147 G HA2 -0.237 3.723 3.960 0.001 0.000 0.236 1147 G HA3 -0.237 3.723 3.960 0.001 0.000 0.236 1147 G C 0.144 175.057 174.900 0.022 0.000 0.991 1147 G CA 0.002 45.110 45.100 0.014 0.000 0.629 1147 G HN 0.418 nan 8.290 nan 0.000 0.517 1148 D N 1.826 122.246 120.400 0.034 0.000 2.325 1148 D HA 0.353 4.994 4.640 0.001 0.000 0.251 1148 D C 1.361 177.686 176.300 0.043 0.000 1.196 1148 D CA 0.055 54.071 54.000 0.027 0.000 0.866 1148 D CB 0.640 41.470 40.800 0.050 0.000 1.101 1148 D HN 0.360 nan 8.370 nan 0.000 0.476 1149 D N 2.559 122.978 120.400 0.032 0.000 2.349 1149 D HA -0.138 4.502 4.640 0.001 0.000 0.224 1149 D C 0.507 176.995 176.300 0.312 0.000 1.029 1149 D CA 0.288 54.361 54.000 0.122 0.000 0.879 1149 D CB 0.001 40.860 40.800 0.098 0.000 0.906 1149 D HN 0.391 nan 8.370 nan 0.000 0.528 1150 H N 0.023 119.107 119.070 0.023 0.000 2.594 1150 H HA 0.421 4.977 4.556 0.001 0.000 0.279 1150 H C -0.191 175.010 175.328 -0.211 0.000 1.042 1150 H CA -0.322 55.673 56.048 -0.088 0.000 1.177 1150 H CB 0.726 30.398 29.762 -0.150 0.000 1.524 1150 H HN 0.118 nan 8.280 nan 0.000 0.537 1151 L N 1.721 122.928 121.223 -0.026 0.000 2.490 1151 L HA 0.288 4.629 4.340 0.001 0.000 0.256 1151 L C -1.363 175.381 176.870 -0.210 0.000 1.089 1151 L CA -0.517 54.153 54.840 -0.284 0.000 0.916 1151 L CB 0.643 42.512 42.059 -0.316 0.000 1.188 1151 L HN -0.069 nan 8.230 nan 0.000 0.476 1152 I N 3.109 123.592 120.570 -0.145 0.000 2.325 1152 I HA 0.399 4.570 4.170 0.001 0.000 0.291 1152 I C 0.711 176.627 176.117 -0.336 0.000 1.019 1152 I CA -0.117 61.088 61.300 -0.159 0.000 1.302 1152 I CB 1.309 39.300 38.000 -0.014 0.000 1.401 1152 I HN 0.480 nan 8.210 nan 0.000 0.485 1153 A N 8.062 130.579 122.820 -0.506 0.000 2.324 1153 A HA 0.790 5.110 4.320 0.001 0.000 0.330 1153 A C -0.027 177.308 177.584 -0.415 0.000 1.165 1153 A CA -0.719 50.976 52.037 -0.571 0.000 0.813 1153 A CB 0.929 19.462 19.000 -0.778 0.000 1.197 1153 A HN 0.724 nan 8.150 nan 0.000 0.484 1154 R N 1.999 122.376 120.500 -0.205 0.000 2.473 1154 R HA 0.262 4.602 4.340 0.001 0.000 0.303 1154 R C -1.159 175.128 176.300 -0.022 0.000 1.002 1154 R CA -0.507 55.566 56.100 -0.044 0.000 0.884 1154 R CB 2.077 32.365 30.300 -0.020 0.000 1.173 1154 R HN 0.678 nan 8.270 nan 0.000 0.464 1155 K N 3.573 124.004 120.400 0.053 0.000 2.316 1155 K HA 0.160 4.480 4.320 0.001 0.000 0.289 1155 K C 0.973 177.547 176.600 -0.044 0.000 1.070 1155 K CA -0.092 56.174 56.287 -0.036 0.000 0.928 1155 K CB 1.012 33.495 32.500 -0.030 0.000 1.039 1155 K HN 0.447 nan 8.250 nan 0.000 0.480 1156 L N 3.228 124.379 121.223 -0.119 0.000 2.418 1156 L HA 0.094 4.434 4.340 0.001 0.000 0.218 1156 L C 0.454 177.314 176.870 -0.017 0.000 1.125 1156 L CA 0.539 55.359 54.840 -0.034 0.000 0.835 1156 L CB -0.149 41.719 42.059 -0.318 0.000 0.953 1156 L HN 0.454 nan 8.230 nan 0.000 0.454 1157 L N -0.686 120.331 121.223 -0.343 0.000 2.341 1157 L HA 0.467 4.807 4.340 0.001 0.000 0.267 1157 L C -2.356 173.996 176.870 -0.863 0.000 1.009 1157 L CA -2.128 52.256 54.840 -0.760 0.000 0.819 1157 L CB 1.715 43.189 42.059 -0.975 0.000 1.323 1157 L HN -0.323 nan 8.230 nan 0.000 0.425 1158 P HA -0.071 nan 4.420 nan 0.000 0.262 1158 P C -0.864 176.044 177.300 -0.652 0.000 1.182 1158 P CA 0.059 62.724 63.100 -0.725 0.000 0.761 1158 P CB 0.339 31.672 31.700 -0.613 0.000 0.795 1159 D N 4.012 124.196 120.400 -0.359 0.000 2.558 1159 D HA 0.062 4.702 4.640 0.001 0.000 0.221 1159 D C -0.451 175.755 176.300 -0.157 0.000 1.143 1159 D CA 0.116 53.959 54.000 -0.261 0.000 1.010 1159 D CB -0.320 40.365 40.800 -0.192 0.000 1.068 1159 D HN 0.314 nan 8.370 nan 0.000 0.511 1160 E N 1.946 122.077 120.200 -0.115 0.000 2.314 1160 E HA 0.221 4.571 4.350 0.001 0.000 0.272 1160 E C -1.742 174.912 176.600 0.089 0.000 0.884 1160 E CA -1.863 54.547 56.400 0.017 0.000 0.753 1160 E CB 2.199 31.945 29.700 0.077 0.000 1.213 1160 E HN 0.016 nan 8.360 nan 0.000 0.432 1161 P HA -0.264 nan 4.420 nan 0.000 0.220 1161 P C 0.923 178.282 177.300 0.098 0.000 1.144 1161 P CA 1.216 64.357 63.100 0.069 0.000 0.800 1161 P CB 0.226 31.954 31.700 0.047 0.000 0.772 1162 A N -0.971 121.920 122.820 0.118 0.000 2.015 1162 A HA -0.046 4.274 4.320 0.001 0.000 0.219 1162 A C 1.029 178.666 177.584 0.089 0.000 1.163 1162 A CA 0.482 52.576 52.037 0.096 0.000 0.646 1162 A CB -1.181 17.838 19.000 0.032 0.000 0.806 1162 A HN 0.080 nan 8.150 nan 0.000 0.448 1163 F N -0.201 119.750 119.950 0.001 0.000 2.429 1163 F HA 0.213 4.740 4.527 0.001 0.000 0.348 1163 F C 1.314 177.133 175.800 0.032 0.000 1.109 1163 F CA 0.067 58.036 58.000 -0.052 0.000 1.232 1163 F CB 0.714 39.533 39.000 -0.301 0.000 1.157 1163 F HN 0.111 nan 8.300 nan 0.000 0.564 1164 D N 1.157 121.740 120.400 0.304 0.000 2.213 1164 D HA 0.017 4.657 4.640 0.001 0.000 0.205 1164 D C -0.259 176.254 176.300 0.356 0.000 0.961 1164 D CA 1.139 55.339 54.000 0.333 0.000 0.853 1164 D CB 0.234 41.379 40.800 0.574 0.000 0.967 1164 D HN 0.248 nan 8.370 nan 0.000 0.496 1165 F N -1.724 118.258 119.950 0.052 0.000 2.950 1165 F HA 0.651 5.178 4.527 0.000 0.000 0.327 1165 F C -1.051 174.585 175.800 -0.274 0.000 1.197 1165 F CA -1.614 56.260 58.000 -0.210 0.000 0.954 1165 F CB 0.812 39.598 39.000 -0.357 0.000 1.442 1165 F HN -0.265 nan 8.300 nan 0.000 0.509 1166 M N 1.451 120.836 119.600 -0.359 0.000 2.484 1166 M HA 0.793 5.273 4.480 0.001 0.000 0.289 1166 M C -2.328 173.669 176.300 -0.504 0.000 1.206 1166 M CA -0.811 54.191 55.300 -0.497 0.000 0.892 1166 M CB 2.401 34.754 32.600 -0.412 0.000 1.712 1166 M HN 0.525 nan 8.290 nan 0.000 0.462 1167 V N 3.041 122.624 119.914 -0.552 0.000 2.577 1167 V HA 0.923 5.043 4.120 0.001 0.000 0.303 1167 V C -0.785 175.042 176.094 -0.445 0.000 1.042 1167 V CA -0.284 61.659 62.300 -0.594 0.000 0.872 1167 V CB 1.635 32.853 31.823 -1.009 0.000 0.998 1167 V HN 1.026 nan 8.190 nan 0.000 0.423 1168 S N 2.300 117.789 115.700 -0.351 0.000 2.671 1168 S HA 0.895 5.365 4.470 0.001 0.000 0.277 1168 S C -0.510 173.950 174.600 -0.233 0.000 1.165 1168 S CA -0.428 57.619 58.200 -0.255 0.000 0.822 1168 S CB 2.387 65.462 63.200 -0.209 0.000 1.150 1168 S HN 0.993 nan 8.310 nan 0.000 0.479 1169 T N -0.723 113.701 114.554 -0.218 0.000 2.887 1169 T HA 0.743 5.093 4.350 0.001 0.000 0.288 1169 T C -0.703 173.790 174.700 -0.344 0.000 1.021 1169 T CA -0.873 61.080 62.100 -0.246 0.000 1.000 1169 T CB 1.232 69.978 68.868 -0.202 0.000 1.034 1169 T HN 0.581 nan 8.240 nan 0.000 0.467 1170 M N 2.389 121.668 119.600 -0.535 0.000 2.253 1170 M HA 0.465 4.945 4.480 0.001 0.000 0.314 1170 M C -0.815 175.141 176.300 -0.573 0.000 1.019 1170 M CA -0.559 54.299 55.300 -0.736 0.000 0.932 1170 M CB 1.924 33.883 32.600 -1.068 0.000 1.606 1170 M HN 0.759 nan 8.290 nan 0.000 0.430 1171 S N 3.435 118.875 115.700 -0.433 0.000 2.478 1171 S HA 0.799 5.269 4.470 0.001 0.000 0.312 1171 S C -1.046 173.486 174.600 -0.113 0.000 1.094 1171 S CA -0.476 57.714 58.200 -0.017 0.000 1.081 1171 S CB 0.833 64.153 63.200 0.200 0.000 1.007 1171 S HN 0.408 nan 8.310 nan 0.000 0.475 1172 F N 1.672 121.596 119.950 -0.042 0.000 2.493 1172 F HA 0.655 5.182 4.527 0.001 0.000 0.329 1172 F C 0.591 175.897 175.800 -0.824 0.000 1.126 1172 F CA -1.060 56.738 58.000 -0.337 0.000 0.937 1172 F CB 1.008 39.885 39.000 -0.205 0.000 1.146 1172 F HN 0.631 nan 8.300 nan 0.000 0.442 1173 A N 3.878 125.864 122.820 -1.389 0.000 2.366 1173 A HA 0.545 4.865 4.320 0.001 0.000 0.249 1173 A C -2.513 174.609 177.584 -0.770 0.000 1.084 1173 A CA -1.483 49.398 52.037 -1.927 0.000 0.794 1173 A CB -0.324 17.606 19.000 -1.783 0.000 1.034 1173 A HN 0.505 nan 8.150 nan 0.000 0.491 1174 P HA 0.226 nan 4.420 nan 0.000 0.261 1174 P C 0.956 178.132 177.300 -0.206 0.000 1.183 1174 P CA 2.078 65.020 63.100 -0.263 0.000 0.761 1174 P CB 0.515 32.121 31.700 -0.156 0.000 0.785 1175 G N 2.102 110.802 108.800 -0.167 0.000 2.217 1175 G HA2 -0.182 3.779 3.960 0.001 0.000 0.246 1175 G HA3 -0.182 3.779 3.960 0.001 0.000 0.246 1175 G C 0.450 175.303 174.900 -0.077 0.000 0.990 1175 G CA -0.007 45.031 45.100 -0.103 0.000 0.627 1175 G HN 0.835 nan 8.290 nan 0.000 0.522 1176 A N -0.121 122.634 122.820 -0.108 0.000 2.304 1176 A HA 0.899 5.220 4.320 0.001 0.000 0.271 1176 A C 0.665 178.244 177.584 -0.007 0.000 1.091 1176 A CA 1.023 53.054 52.037 -0.010 0.000 0.812 1176 A CB 0.865 19.853 19.000 -0.020 0.000 1.056 1176 A HN 2.140 nan 8.150 nan 0.000 0.489 1177 S N 0.360 116.113 115.700 0.089 0.000 2.565 1177 S HA 0.554 5.024 4.470 0.001 0.000 0.269 1177 S C -0.735 173.921 174.600 0.093 0.000 1.153 1177 S CA -0.844 57.329 58.200 -0.044 0.000 0.835 1177 S CB 0.191 63.413 63.200 0.037 0.000 1.122 1177 S HN 0.711 nan 8.310 nan 0.000 0.462 1178 L N 1.812 122.988 121.223 -0.078 0.000 2.543 1178 L HA 0.165 4.506 4.340 0.001 0.000 0.285 1178 L C -1.358 175.600 176.870 0.146 0.000 1.236 1178 L CA -1.307 53.516 54.840 -0.028 0.000 0.871 1178 L CB 0.239 42.192 42.059 -0.176 0.000 1.121 1178 L HN 0.611 nan 8.230 nan 0.000 0.501 1179 P HA -0.126 nan 4.420 nan 0.000 0.219 1179 P C -1.192 176.247 177.300 0.232 0.000 1.146 1179 P CA 1.310 64.486 63.100 0.128 0.000 0.808 1179 P CB 0.136 31.892 31.700 0.095 0.000 0.779 1180 Y N -5.266 115.240 120.300 0.344 0.000 2.713 1180 Y HA 0.701 5.252 4.550 0.001 0.000 0.335 1180 Y C -1.204 174.895 175.900 0.332 0.000 1.222 1180 Y CA -2.875 55.387 58.100 0.271 0.000 1.061 1180 Y CB 0.091 38.653 38.460 0.170 0.000 1.314 1180 Y HN -0.242 nan 8.280 nan 0.000 0.453 1181 A N 1.401 124.507 122.820 0.476 0.000 2.454 1181 A HA 0.413 4.734 4.320 0.001 0.000 0.260 1181 A C -0.242 177.600 177.584 0.430 0.000 1.106 1181 A CA -0.458 51.795 52.037 0.359 0.000 0.780 1181 A CB -0.230 18.868 19.000 0.164 0.000 1.044 1181 A HN 0.651 nan 8.150 nan 0.000 0.498 1182 E N 0.992 121.394 120.200 0.337 0.000 2.313 1182 E HA 0.494 4.845 4.350 0.001 0.000 0.272 1182 E C -1.142 175.504 176.600 0.077 0.000 1.038 1182 E CA -0.520 56.086 56.400 0.342 0.000 0.863 1182 E CB 1.749 31.674 29.700 0.374 0.000 1.060 1182 E HN 0.324 nan 8.360 nan 0.000 0.402 1183 V N 4.461 124.413 119.914 0.062 0.000 2.498 1183 V HA 0.205 4.325 4.120 0.001 0.000 0.283 1183 V C -0.667 175.413 176.094 -0.023 0.000 1.015 1183 V CA -0.697 61.560 62.300 -0.071 0.000 0.867 1183 V CB 0.902 32.744 31.823 0.031 0.000 1.025 1183 V HN 0.697 nan 8.190 nan 0.000 0.441 1184 H N 2.616 121.632 119.070 -0.091 0.000 2.980 1184 H HA 0.334 4.891 4.556 0.000 0.000 0.367 1184 H C 0.329 175.363 175.328 -0.491 0.000 1.206 1184 H CA -0.660 55.291 56.048 -0.161 0.000 1.126 1184 H CB 1.726 31.410 29.762 -0.131 0.000 1.838 1184 H HN 0.508 nan 8.280 nan 0.000 0.552 1185 Y N 0.884 120.932 120.300 -0.419 0.000 2.497 1185 Y HA 0.145 4.695 4.550 0.001 0.000 0.292 1185 Y C 0.338 176.116 175.900 -0.205 0.000 1.137 1185 Y CA -0.148 57.565 58.100 -0.646 0.000 1.285 1185 Y CB -0.291 38.041 38.460 -0.213 0.000 0.991 1185 Y HN 0.298 nan 8.280 nan 0.000 0.556 1186 M N 3.066 122.249 119.600 -0.694 0.000 2.228 1186 M HA 0.091 4.571 4.480 0.001 0.000 0.351 1186 M C 0.191 176.446 176.300 -0.075 0.000 1.233 1186 M CA 0.149 55.202 55.300 -0.412 0.000 1.129 1186 M CB 0.610 32.979 32.600 -0.384 0.000 1.604 1186 M HN 0.368 nan 8.290 nan 0.000 0.457 1187 E N 1.648 121.867 120.200 0.031 0.000 2.283 1187 E HA 0.352 4.702 4.350 0.001 0.000 0.267 1187 E C -1.082 175.706 176.600 0.313 0.000 1.045 1187 E CA -0.755 55.722 56.400 0.129 0.000 0.884 1187 E CB 0.974 30.879 29.700 0.342 0.000 1.106 1187 E HN 0.547 nan 8.360 nan 0.000 0.408 1188 H N -0.211 118.880 119.070 0.035 0.000 2.670 1188 H HA 0.662 5.219 4.556 0.000 0.000 0.361 1188 H C -0.477 174.996 175.328 0.241 0.000 1.169 1188 H CA -0.724 55.350 56.048 0.043 0.000 1.198 1188 H CB 2.184 31.911 29.762 -0.058 0.000 1.700 1188 H HN 0.716 nan 8.280 nan 0.000 0.542 1189 G N 1.408 110.379 108.800 0.285 0.000 2.744 1189 G HA2 0.508 4.468 3.960 0.001 0.000 0.286 1189 G HA3 0.508 4.468 3.960 0.001 0.000 0.286 1189 G C -1.681 173.331 174.900 0.186 0.000 1.497 1189 G CA -0.588 44.748 45.100 0.392 0.000 1.070 1189 G HN 0.511 nan 8.290 nan 0.000 0.539 1190 L N 1.229 122.505 121.223 0.088 0.000 2.376 1190 L HA 0.992 5.332 4.340 0.001 0.000 0.258 1190 L C -1.710 175.121 176.870 -0.065 0.000 1.013 1190 L CA -1.704 53.112 54.840 -0.041 0.000 0.822 1190 L CB 2.051 43.913 42.059 -0.329 0.000 1.388 1190 L HN 0.481 nan 8.230 nan 0.000 0.413 1191 L N 2.608 123.797 121.223 -0.057 0.000 2.381 1191 L HA 0.656 4.996 4.340 0.001 0.000 0.274 1191 L C -1.003 175.846 176.870 -0.035 0.000 0.988 1191 L CA -0.532 54.265 54.840 -0.070 0.000 0.824 1191 L CB 1.950 43.967 42.059 -0.071 0.000 1.263 1191 L HN 0.700 nan 8.230 nan 0.000 0.410 1192 M N 6.050 125.630 119.600 -0.033 0.000 2.194 1192 M HA 0.190 4.670 4.480 0.001 0.000 0.347 1192 M C 0.694 177.040 176.300 0.077 0.000 1.439 1192 M CA 0.312 55.631 55.300 0.031 0.000 1.131 1192 M CB 1.019 33.625 32.600 0.009 0.000 1.733 1192 M HN 0.764 nan 8.290 nan 0.000 0.467 1193 L N 1.537 122.828 121.223 0.112 0.000 2.200 1193 L HA 0.088 4.429 4.340 0.001 0.000 0.200 1193 L C 0.390 177.377 176.870 0.195 0.000 1.072 1193 L CA 0.914 55.846 54.840 0.154 0.000 0.787 1193 L CB 0.194 42.328 42.059 0.126 0.000 0.957 1193 L HN 0.639 nan 8.230 nan 0.000 0.459 1194 E N -1.395 118.919 120.200 0.190 0.000 2.340 1194 E HA 0.526 4.876 4.350 0.001 0.000 0.273 1194 E C -0.378 176.332 176.600 0.183 0.000 0.891 1194 E CA -0.162 56.354 56.400 0.193 0.000 0.757 1194 E CB 2.316 32.152 29.700 0.226 0.000 1.231 1194 E HN 0.159 nan 8.360 nan 0.000 0.439 1195 G N 1.752 110.649 108.800 0.163 0.000 2.681 1195 G HA2 -0.174 3.787 3.960 0.001 0.000 0.220 1195 G HA3 -0.174 3.787 3.960 0.001 0.000 0.220 1195 G C -0.728 174.259 174.900 0.145 0.000 1.353 1195 G CA 0.075 45.268 45.100 0.155 0.000 0.872 1195 G HN 0.766 nan 8.290 nan 0.000 0.557 1196 E N -1.587 118.701 120.200 0.148 0.000 2.437 1196 E HA 0.745 5.096 4.350 0.001 0.000 0.280 1196 E C 0.064 176.754 176.600 0.150 0.000 1.044 1196 E CA -0.549 55.943 56.400 0.153 0.000 0.826 1196 E CB 1.556 31.314 29.700 0.097 0.000 1.358 1196 E HN 2.374 nan 8.360 nan 0.000 0.459 1197 G N -0.001 108.895 108.800 0.161 0.000 2.335 1197 G HA2 0.354 4.314 3.960 0.001 0.000 0.291 1197 G HA3 0.354 4.314 3.960 0.001 0.000 0.291 1197 G C -1.866 173.095 174.900 0.102 0.000 1.261 1197 G CA -1.004 44.090 45.100 -0.011 0.000 0.871 1197 G HN 0.385 nan 8.290 nan 0.000 0.491 1198 L N 0.434 121.633 121.223 -0.040 0.000 2.333 1198 L HA 0.544 4.884 4.340 0.001 0.000 0.280 1198 L C -1.230 175.798 176.870 0.263 0.000 1.004 1198 L CA -0.772 54.179 54.840 0.185 0.000 0.820 1198 L CB 2.017 44.202 42.059 0.210 0.000 1.247 1198 L HN 0.583 nan 8.230 nan 0.000 0.416 1199 Y N 3.579 124.085 120.300 0.343 0.000 2.331 1199 Y HA 0.309 4.860 4.550 0.000 0.000 0.338 1199 Y C 0.027 176.078 175.900 0.253 0.000 0.976 1199 Y CA -0.421 57.861 58.100 0.303 0.000 1.137 1199 Y CB 1.539 40.090 38.460 0.151 0.000 1.172 1199 Y HN 0.437 nan 8.280 nan 0.000 0.478 1200 K N 6.364 126.916 120.400 0.253 0.000 2.183 1200 K HA 0.590 4.910 4.320 0.001 0.000 0.274 1200 K C -1.826 174.805 176.600 0.051 0.000 1.009 1200 K CA -0.448 55.816 56.287 -0.038 0.000 0.888 1200 K CB 0.597 32.876 32.500 -0.370 0.000 1.078 1200 K HN 0.726 nan 8.250 nan 0.000 0.459 1201 L N 4.515 125.682 121.223 -0.092 0.000 2.439 1201 L HA 0.288 4.628 4.340 0.001 0.000 0.270 1201 L C 0.105 176.771 176.870 -0.340 0.000 0.972 1201 L CA -0.546 54.115 54.840 -0.298 0.000 0.836 1201 L CB 1.811 43.464 42.059 -0.677 0.000 1.255 1201 L HN 0.979 nan 8.230 nan 0.000 0.404 1202 E N 1.090 121.156 120.200 -0.224 0.000 3.229 1202 E HA -0.340 4.010 4.350 0.001 0.000 0.354 1202 E C 0.316 176.829 176.600 -0.144 0.000 1.487 1202 E CA 1.602 57.926 56.400 -0.128 0.000 1.617 1202 E CB -0.306 29.369 29.700 -0.042 0.000 1.768 1202 E HN 0.726 nan 8.360 nan 0.000 0.497 1203 E N 1.074 121.210 120.200 -0.108 0.000 2.442 1203 E HA 0.121 4.472 4.350 0.001 0.000 0.195 1203 E C -0.313 176.198 176.600 -0.148 0.000 1.030 1203 E CA 0.224 56.559 56.400 -0.109 0.000 0.869 1203 E CB 0.178 29.848 29.700 -0.050 0.000 0.857 1203 E HN 0.155 nan 8.360 nan 0.000 0.505 1204 N N -0.245 118.339 118.700 -0.193 0.000 2.430 1204 N HA 0.192 4.932 4.740 0.001 0.000 0.298 1204 N C -1.039 174.244 175.510 -0.377 0.000 1.130 1204 N CA -0.375 52.516 53.050 -0.265 0.000 0.894 1204 N CB 0.905 39.167 38.487 -0.374 0.000 1.209 1204 N HN -0.054 nan 8.380 nan 0.000 0.503 1205 Y N 0.589 120.725 120.300 -0.274 0.000 2.360 1205 Y HA 0.382 4.932 4.550 0.001 0.000 0.337 1205 Y C -0.599 175.148 175.900 -0.255 0.000 1.039 1205 Y CA -0.460 57.576 58.100 -0.107 0.000 1.109 1205 Y CB 1.089 39.528 38.460 -0.035 0.000 1.201 1205 Y HN 0.377 nan 8.280 nan 0.000 0.458 1206 Y N 3.695 124.147 120.300 0.253 0.000 2.391 1206 Y HA 0.397 4.947 4.550 0.001 0.000 0.341 1206 Y C -2.477 173.538 175.900 0.192 0.000 0.965 1206 Y CA -2.903 55.312 58.100 0.191 0.000 1.067 1206 Y CB 1.841 40.392 38.460 0.152 0.000 1.199 1206 Y HN 0.373 nan 8.280 nan 0.000 0.450 1207 P HA 0.237 nan 4.420 nan 0.000 0.282 1207 P C -0.959 176.463 177.300 0.203 0.000 1.262 1207 P CA -0.120 63.103 63.100 0.205 0.000 0.773 1207 P CB 1.594 33.374 31.700 0.133 0.000 0.879 1208 V N 0.718 120.753 119.914 0.201 0.000 2.962 1208 V HA 0.900 5.021 4.120 0.001 0.000 0.313 1208 V C -0.321 175.851 176.094 0.131 0.000 1.099 1208 V CA -0.700 61.690 62.300 0.150 0.000 0.971 1208 V CB 1.899 33.803 31.823 0.135 0.000 1.028 1208 V HN 0.667 nan 8.190 nan 0.000 0.430 1209 T N -0.164 114.441 114.554 0.084 0.000 2.838 1209 T HA 0.858 5.208 4.350 0.001 0.000 0.292 1209 T C 0.159 174.897 174.700 0.063 0.000 1.113 1209 T CA -0.351 61.797 62.100 0.081 0.000 1.008 1209 T CB 1.365 70.271 68.868 0.063 0.000 1.259 1209 T HN 1.891 nan 8.240 nan 0.000 0.520 1210 A N -0.218 122.649 122.820 0.079 0.000 2.567 1210 A HA 0.497 4.817 4.320 0.001 0.000 0.240 1210 A C 1.585 179.205 177.584 0.061 0.000 1.053 1210 A CA 0.755 52.842 52.037 0.084 0.000 0.755 1210 A CB -1.354 17.709 19.000 0.106 0.000 0.978 1210 A HN 2.292 nan 8.150 nan 0.000 0.507 1211 G N 2.177 111.012 108.800 0.059 0.000 2.307 1211 G HA2 -0.161 3.799 3.960 0.001 0.000 0.210 1211 G HA3 -0.161 3.799 3.960 0.001 0.000 0.210 1211 G C -0.070 174.855 174.900 0.041 0.000 1.005 1211 G CA 0.180 45.315 45.100 0.057 0.000 0.634 1211 G HN 0.784 nan 8.290 nan 0.000 0.496 1212 D N 0.715 121.118 120.400 0.004 0.000 2.339 1212 D HA 0.603 5.243 4.640 0.001 0.000 0.245 1212 D C 0.233 176.496 176.300 -0.061 0.000 1.115 1212 D CA 0.261 54.250 54.000 -0.018 0.000 0.917 1212 D CB 1.523 42.303 40.800 -0.034 0.000 1.192 1212 D HN 0.230 nan 8.370 nan 0.000 0.428 1213 I N 1.220 121.748 120.570 -0.070 0.000 2.603 1213 I HA 0.398 4.569 4.170 0.001 0.000 0.300 1213 I C -0.267 175.789 176.117 -0.101 0.000 1.017 1213 I CA -0.470 60.757 61.300 -0.120 0.000 1.098 1213 I CB 1.632 39.511 38.000 -0.202 0.000 1.279 1213 I HN 0.157 nan 8.210 nan 0.000 0.437 1214 I N 3.845 124.342 120.570 -0.122 0.000 2.533 1214 I HA 0.247 4.417 4.170 0.001 0.000 0.290 1214 I C -1.638 174.495 176.117 0.026 0.000 1.056 1214 I CA -0.613 60.601 61.300 -0.144 0.000 1.057 1214 I CB 1.907 39.650 38.000 -0.430 0.000 1.240 1214 I HN 0.587 nan 8.210 nan 0.000 0.423 1215 W N 8.630 129.890 121.300 -0.067 0.000 2.376 1215 W HA 0.639 5.299 4.660 0.000 0.000 0.312 1215 W C -1.411 175.127 176.519 0.031 0.000 1.060 1215 W CA -1.102 56.256 57.345 0.020 0.000 1.221 1215 W CB 1.233 30.701 29.460 0.013 0.000 1.281 1215 W HN 0.309 nan 8.180 nan 0.000 0.456 1216 M N 7.085 126.308 119.600 -0.628 0.000 2.043 1216 M HA 0.347 4.827 4.480 0.001 0.000 0.322 1216 M C 0.828 176.550 176.300 -0.963 0.000 0.962 1216 M CA -0.578 54.293 55.300 -0.714 0.000 0.927 1216 M CB 1.292 33.656 32.600 -0.394 0.000 1.466 1216 M HN 0.648 nan 8.290 nan 0.000 0.412 1217 G N 2.020 110.061 108.800 -1.265 0.000 2.699 1217 G HA2 0.468 4.429 3.960 0.001 0.000 0.246 1217 G HA3 0.468 4.429 3.960 0.001 0.000 0.246 1217 G C -0.007 174.707 174.900 -0.309 0.000 1.219 1217 G CA -0.592 44.046 45.100 -0.770 0.000 0.866 1217 G HN 0.870 nan 8.290 nan 0.000 0.572 1218 A N -0.301 122.480 122.820 -0.065 0.000 2.540 1218 A HA 0.408 4.728 4.320 0.001 0.000 0.239 1218 A C 0.802 178.368 177.584 -0.031 0.000 1.061 1218 A CA 0.778 52.770 52.037 -0.074 0.000 0.758 1218 A CB -0.511 18.558 19.000 0.115 0.000 0.991 1218 A HN 1.384 nan 8.150 nan 0.000 0.502 1219 H N -1.385 117.595 119.070 -0.150 0.000 3.080 1219 H HA -0.181 4.375 4.556 0.000 0.000 0.254 1219 H C 0.312 175.532 175.328 -0.180 0.000 1.179 1219 H CA 0.861 56.824 56.048 -0.142 0.000 1.144 1219 H CB -2.193 27.546 29.762 -0.039 0.000 1.261 1219 H HN 0.846 nan 8.280 nan 0.000 0.333 1220 C N 2.465 121.648 119.300 -0.196 0.000 2.442 1220 C HA 0.277 4.738 4.460 0.001 0.000 0.362 1220 C C -1.785 173.086 174.990 -0.199 0.000 1.242 1220 C CA -1.737 57.168 59.018 -0.188 0.000 1.741 1220 C CB -0.408 27.172 27.740 -0.266 0.000 2.378 1220 C HN 0.183 nan 8.230 nan 0.000 0.549 1221 P HA 0.120 nan 4.420 nan 0.000 0.262 1221 P C -1.094 176.159 177.300 -0.079 0.000 1.182 1221 P CA 0.801 63.855 63.100 -0.077 0.000 0.761 1221 P CB 0.234 31.902 31.700 -0.054 0.000 0.795 1222 Q N 2.382 122.176 119.800 -0.011 0.000 2.309 1222 Q HA 0.669 5.009 4.340 0.001 0.000 0.273 1222 Q C -1.786 174.311 176.000 0.161 0.000 1.040 1222 Q CA -0.970 54.878 55.803 0.075 0.000 0.834 1222 Q CB 2.060 30.830 28.738 0.054 0.000 1.345 1222 Q HN 0.446 nan 8.270 nan 0.000 0.414 1223 W N 2.713 123.931 121.300 -0.137 0.000 3.118 1223 W HA 0.681 5.341 4.660 0.000 0.000 0.328 1223 W C -2.356 173.856 176.519 -0.511 0.000 1.239 1223 W CA -0.805 56.410 57.345 -0.217 0.000 1.176 1223 W CB 1.745 31.128 29.460 -0.129 0.000 1.433 1223 W HN 0.744 nan 8.180 nan 0.000 0.562 1224 Y N 2.578 121.735 120.300 -1.905 0.000 2.544 1224 Y HA 0.670 5.220 4.550 0.001 0.000 0.342 1224 Y C -0.508 174.066 175.900 -2.211 0.000 1.062 1224 Y CA -0.875 56.073 58.100 -1.920 0.000 1.023 1224 Y CB 2.252 39.781 38.460 -1.550 0.000 1.308 1224 Y HN 0.703 nan 8.280 nan 0.000 0.457 1225 G N 2.635 110.060 108.800 -2.292 0.000 2.643 1225 G HA2 0.635 4.595 3.960 0.001 0.000 0.305 1225 G HA3 0.635 4.595 3.960 0.001 0.000 0.305 1225 G C -1.687 172.331 174.900 -1.470 0.000 1.387 1225 G CA -0.602 43.629 45.100 -1.448 0.000 0.982 1225 G HN 0.856 nan 8.290 nan 0.000 0.501 1226 A N 2.492 124.711 122.820 -1.001 0.000 2.301 1226 A HA 0.819 5.139 4.320 0.001 0.000 0.298 1226 A C -0.019 177.378 177.584 -0.311 0.000 1.185 1226 A CA -0.340 51.328 52.037 -0.614 0.000 0.830 1226 A CB 0.505 19.302 19.000 -0.338 0.000 1.112 1226 A HN 0.658 nan 8.150 nan 0.000 0.508 1227 L N 1.721 122.826 121.223 -0.195 0.000 2.271 1227 L HA 0.843 5.184 4.340 0.001 0.000 0.265 1227 L C 0.899 177.741 176.870 -0.046 0.000 1.013 1227 L CA -0.188 54.589 54.840 -0.105 0.000 0.820 1227 L CB 1.700 43.712 42.059 -0.078 0.000 1.352 1227 L HN 1.214 nan 8.230 nan 0.000 0.443 1228 G N 0.337 109.121 108.800 -0.027 0.000 2.698 1228 G HA2 -0.210 3.751 3.960 0.001 0.000 0.225 1228 G HA3 -0.210 3.751 3.960 0.001 0.000 0.225 1228 G C -0.010 174.892 174.900 0.004 0.000 1.345 1228 G CA -0.070 45.031 45.100 0.001 0.000 0.871 1228 G HN 0.665 nan 8.290 nan 0.000 0.540 1229 R N 0.231 120.749 120.500 0.029 0.000 2.254 1229 R HA 0.140 4.480 4.340 0.001 0.000 0.195 1229 R C 0.733 177.083 176.300 0.083 0.000 0.957 1229 R CA 0.283 56.408 56.100 0.043 0.000 1.024 1229 R CB 0.012 30.339 30.300 0.045 0.000 0.952 1229 R HN 0.499 nan 8.270 nan 0.000 0.484 1230 N N -0.353 118.407 118.700 0.100 0.000 2.482 1230 N HA 0.072 4.812 4.740 0.001 0.000 0.279 1230 N C -0.804 174.836 175.510 0.217 0.000 1.182 1230 N CA -0.335 52.821 53.050 0.177 0.000 0.969 1230 N CB 0.605 39.185 38.487 0.155 0.000 1.201 1230 N HN -0.093 nan 8.380 nan 0.000 0.523 1231 W N 0.598 121.923 121.300 0.042 0.000 2.218 1231 W HA 0.196 4.856 4.660 0.000 0.000 0.326 1231 W C 0.678 177.259 176.519 0.103 0.000 1.276 1231 W CA 0.105 57.485 57.345 0.058 0.000 1.210 1231 W CB 0.395 29.879 29.460 0.040 0.000 1.143 1231 W HN 0.201 nan 8.180 nan 0.000 0.563 1232 S N 2.644 118.532 115.700 0.315 0.000 2.585 1232 S HA 0.515 4.985 4.470 0.001 0.000 0.277 1232 S C -0.505 174.296 174.600 0.336 0.000 1.241 1232 S CA -0.770 57.614 58.200 0.307 0.000 1.041 1232 S CB 1.234 64.626 63.200 0.319 0.000 0.987 1232 S HN 0.349 nan 8.310 nan 0.000 0.512 1233 K N 2.022 122.562 120.400 0.234 0.000 2.553 1233 K HA 0.429 4.749 4.320 0.001 0.000 0.250 1233 K C -2.100 174.565 176.600 0.108 0.000 0.953 1233 K CA -0.637 55.724 56.287 0.123 0.000 0.800 1233 K CB 1.199 33.779 32.500 0.134 0.000 1.243 1233 K HN 0.709 nan 8.250 nan 0.000 0.435 1234 Y N 1.992 122.296 120.300 0.006 0.000 2.492 1234 Y HA 0.486 5.036 4.550 0.000 0.000 0.346 1234 Y C -1.585 174.227 175.900 -0.147 0.000 0.997 1234 Y CA -1.422 56.629 58.100 -0.080 0.000 1.025 1234 Y CB 1.032 39.425 38.460 -0.112 0.000 1.263 1234 Y HN 0.407 nan 8.280 nan 0.000 0.454 1235 L N 4.767 126.028 121.223 0.063 0.000 2.326 1235 L HA 0.553 4.893 4.340 0.001 0.000 0.278 1235 L C -1.369 175.529 176.870 0.048 0.000 1.092 1235 L CA -0.839 53.936 54.840 -0.108 0.000 0.810 1235 L CB 1.444 43.323 42.059 -0.300 0.000 1.153 1235 L HN 0.871 nan 8.230 nan 0.000 0.439 1236 L N 5.473 126.667 121.223 -0.048 0.000 2.436 1236 L HA 0.427 4.767 4.340 0.001 0.000 0.268 1236 L C -1.309 175.339 176.870 -0.370 0.000 0.974 1236 L CA -0.348 54.408 54.840 -0.141 0.000 0.826 1236 L CB 1.888 43.879 42.059 -0.113 0.000 1.291 1236 L HN 0.473 nan 8.230 nan 0.000 0.406 1237 Y N 4.737 124.631 120.300 -0.677 0.000 2.446 1237 Y HA 0.761 5.312 4.550 0.001 0.000 0.338 1237 Y C -1.093 174.364 175.900 -0.739 0.000 1.055 1237 Y CA -0.708 56.812 58.100 -0.967 0.000 1.101 1237 Y CB 1.366 38.763 38.460 -1.772 0.000 1.221 1237 Y HN 0.656 nan 8.280 nan 0.000 0.460 1238 K N 4.299 123.810 120.400 -1.482 0.000 2.587 1238 K HA 0.246 4.566 4.320 0.001 0.000 0.256 1238 K C -1.892 174.118 176.600 -0.983 0.000 0.974 1238 K CA -0.838 54.829 56.287 -1.034 0.000 0.855 1238 K CB 1.295 33.444 32.500 -0.585 0.000 1.292 1238 K HN 0.706 nan 8.250 nan 0.000 0.444 1239 D N 4.639 124.593 120.400 -0.744 0.000 2.419 1239 D HA 0.080 4.720 4.640 0.001 0.000 0.236 1239 D C 0.027 176.200 176.300 -0.212 0.000 1.165 1239 D CA 0.257 54.059 54.000 -0.330 0.000 0.882 1239 D CB 0.609 41.367 40.800 -0.069 0.000 1.201 1239 D HN 0.443 nan 8.370 nan 0.000 0.443 1240 M N 0.153 119.712 119.600 -0.070 0.000 2.773 1240 M HA 0.142 4.622 4.480 0.001 0.000 0.270 1240 M C -0.237 176.087 176.300 0.040 0.000 1.238 1240 M CA -0.699 54.577 55.300 -0.040 0.000 0.832 1240 M CB 1.544 34.080 32.600 -0.107 0.000 1.672 1240 M HN 0.455 nan 8.290 nan 0.000 0.480 1241 N N 0.262 118.993 118.700 0.052 0.000 2.681 1241 N HA -0.187 4.553 4.740 0.001 0.000 0.250 1241 N C -0.717 174.832 175.510 0.064 0.000 1.133 1241 N CA 0.909 53.993 53.050 0.057 0.000 0.732 1241 N CB -0.952 37.563 38.487 0.046 0.000 1.107 1241 N HN 0.516 nan 8.380 nan 0.000 0.559 1242 R N 0.317 120.868 120.500 0.086 0.000 2.686 1242 R HA 0.277 4.617 4.340 0.001 0.000 0.286 1242 R C -0.274 176.073 176.300 0.079 0.000 0.969 1242 R CA -0.735 55.412 56.100 0.079 0.000 0.898 1242 R CB 1.018 31.359 30.300 0.068 0.000 1.183 1242 R HN 0.264 nan 8.270 nan 0.000 0.456 1243 H N 3.281 122.351 119.070 0.000 0.000 2.964 1243 H HA 0.073 4.629 4.556 0.001 0.000 0.328 1243 H C -1.212 174.094 175.328 -0.038 0.000 1.030 1243 H CA -0.695 55.331 56.048 -0.037 0.000 1.445 1243 H CB 0.957 30.701 29.762 -0.030 0.000 1.449 1243 H HN 0.248 nan 8.280 nan 0.000 0.581 1244 P HA -0.075 nan 4.420 nan 0.000 0.234 1244 P C -0.467 176.892 177.300 0.100 0.000 1.162 1244 P CA 0.963 64.017 63.100 -0.076 0.000 0.759 1244 P CB 0.162 31.680 31.700 -0.303 0.000 0.813 1245 L N 0.000 121.388 121.223 0.276 0.000 2.949 1245 L HA 0.000 4.340 4.340 0.001 0.000 0.249 1245 L CA 0.000 54.949 54.840 0.182 0.000 0.813 1245 L CB 0.000 42.167 42.059 0.181 0.000 0.961 1245 L HN 0.000 nan 8.230 nan 0.000 0.502