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 2ovq_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 0.000 177.311 177.300 0.018 0.000 1.155 1002 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1002 P CB 0.000 31.707 31.700 0.012 0.000 0.726 1003 S N -0.174 115.539 115.700 0.022 0.000 2.563 1003 S HA 0.677 5.146 4.470 -0.002 0.000 0.279 1003 S C -1.545 173.075 174.600 0.034 0.000 1.155 1003 S CA -0.666 57.552 58.200 0.030 0.000 0.928 1003 S CB 0.196 63.415 63.200 0.032 0.000 1.107 1003 S HN 0.587 nan 8.310 nan 0.000 0.462 1004 I N 1.716 122.311 120.570 0.041 0.000 2.750 1004 I HA 0.781 4.950 4.170 -0.002 0.000 0.308 1004 I C -0.701 175.453 176.117 0.062 0.000 1.016 1004 I CA -0.710 60.616 61.300 0.044 0.000 1.098 1004 I CB 1.542 39.566 38.000 0.039 0.000 1.279 1004 I HN 0.622 nan 8.210 nan 0.000 0.454 1005 K N 4.394 124.832 120.400 0.063 0.000 2.221 1005 K HA 0.793 5.112 4.320 -0.002 0.000 0.258 1005 K C -1.521 175.134 176.600 0.092 0.000 0.944 1005 K CA -0.789 55.549 56.287 0.085 0.000 0.823 1005 K CB 1.766 34.308 32.500 0.070 0.000 1.113 1005 K HN 0.649 nan 8.250 nan 0.000 0.431 1006 L N -0.992 120.309 121.223 0.130 0.000 2.408 1006 L HA 0.450 4.789 4.340 -0.002 0.000 0.268 1006 L C -0.630 176.342 176.870 0.170 0.000 0.986 1006 L CA -0.900 54.010 54.840 0.117 0.000 0.820 1006 L CB 1.788 43.894 42.059 0.079 0.000 1.303 1006 L HN 0.790 nan 8.230 nan 0.000 0.411 1007 Q N 1.982 121.862 119.800 0.132 0.000 2.314 1007 Q HA 0.572 4.911 4.340 -0.002 0.000 0.259 1007 Q C -0.031 176.043 176.000 0.124 0.000 0.951 1007 Q CA -0.395 55.497 55.803 0.148 0.000 0.909 1007 Q CB 1.348 30.148 28.738 0.102 0.000 1.236 1007 Q HN 0.997 nan 8.270 nan 0.000 0.444 1008 S N 2.286 118.080 115.700 0.158 0.000 2.617 1008 S HA 0.039 4.507 4.470 -0.002 0.000 0.255 1008 S C 1.187 175.831 174.600 0.074 0.000 1.318 1008 S CA 0.122 58.376 58.200 0.091 0.000 0.978 1008 S CB 0.928 64.199 63.200 0.119 0.000 0.961 1008 S HN 0.805 nan 8.310 nan 0.000 0.582 1009 S N -0.121 115.602 115.700 0.040 0.000 2.406 1009 S HA -0.120 4.349 4.470 -0.002 0.000 0.228 1009 S C 1.256 175.876 174.600 0.034 0.000 1.020 1009 S CA 1.009 59.221 58.200 0.021 0.000 0.965 1009 S CB -0.874 62.317 63.200 -0.015 0.000 0.798 1009 S HN 0.731 nan 8.310 nan 0.000 0.488 1010 D N 1.966 122.397 120.400 0.051 0.000 2.158 1010 D HA 0.007 4.646 4.640 -0.002 0.000 0.197 1010 D C 1.627 177.960 176.300 0.056 0.000 0.995 1010 D CA 1.816 55.849 54.000 0.055 0.000 0.846 1010 D CB -0.549 40.299 40.800 0.080 0.000 0.941 1010 D HN 0.708 nan 8.370 nan 0.000 0.456 1011 G N 0.799 109.643 108.800 0.073 0.000 2.205 1011 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.180 1011 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.180 1011 G C 0.108 175.054 174.900 0.076 0.000 1.004 1011 G CA 0.070 45.208 45.100 0.063 0.000 0.670 1011 G HN 0.368 nan 8.290 nan 0.000 0.496 1012 E N 0.474 120.744 120.200 0.117 0.000 2.259 1012 E HA 0.532 4.881 4.350 -0.002 0.000 0.281 1012 E C -0.280 176.427 176.600 0.179 0.000 1.027 1012 E CA -0.779 55.686 56.400 0.109 0.000 0.838 1012 E CB 0.463 30.242 29.700 0.132 0.000 1.066 1012 E HN 0.097 nan 8.360 nan 0.000 0.401 1013 I N 4.648 125.254 120.570 0.060 0.000 2.365 1013 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 1013 I C -0.694 175.433 176.117 0.017 0.000 1.004 1013 I CA 0.052 61.416 61.300 0.106 0.000 1.311 1013 I CB 0.536 38.563 38.000 0.046 0.000 1.401 1013 I HN 0.427 nan 8.210 nan 0.000 0.491 1014 F N 4.514 124.487 119.950 0.038 0.000 2.495 1014 F HA 0.462 4.988 4.527 -0.002 0.000 0.327 1014 F C 0.451 176.274 175.800 0.039 0.000 1.103 1014 F CA -0.756 57.269 58.000 0.042 0.000 0.949 1014 F CB 1.441 40.472 39.000 0.052 0.000 1.142 1014 F HN 0.296 nan 8.300 nan 0.000 0.457 1015 E N 3.024 123.329 120.200 0.176 0.000 2.156 1015 E HA 0.545 4.894 4.350 -0.002 0.000 0.279 1015 E C -1.045 175.639 176.600 0.140 0.000 0.965 1015 E CA -0.361 56.111 56.400 0.119 0.000 0.789 1015 E CB 2.040 31.777 29.700 0.062 0.000 1.098 1015 E HN 0.455 nan 8.360 nan 0.000 0.397 1016 V N -0.090 119.894 119.914 0.117 0.000 2.808 1016 V HA 0.400 4.519 4.120 -0.002 0.000 0.308 1016 V C -0.508 175.628 176.094 0.070 0.000 1.099 1016 V CA -1.270 61.092 62.300 0.104 0.000 0.920 1016 V CB 2.144 34.036 31.823 0.115 0.000 1.014 1016 V HN 0.284 nan 8.190 nan 0.000 0.425 1017 D N 2.751 123.185 120.400 0.057 0.000 2.450 1017 D HA 0.237 4.876 4.640 -0.002 0.000 0.247 1017 D C 0.525 176.846 176.300 0.036 0.000 1.162 1017 D CA 0.460 54.483 54.000 0.039 0.000 0.879 1017 D CB 1.638 42.456 40.800 0.029 0.000 1.163 1017 D HN 0.748 nan 8.370 nan 0.000 0.472 1018 V N 3.579 123.510 119.914 0.030 0.000 3.367 1018 V HA -0.112 4.007 4.120 -0.002 0.000 0.304 1018 V C 1.042 177.148 176.094 0.020 0.000 1.131 1018 V CA 0.661 62.976 62.300 0.025 0.000 1.233 1018 V CB 0.572 32.407 31.823 0.019 0.000 1.021 1018 V HN 0.778 nan 8.190 nan 0.000 0.497 1019 E N 1.352 121.563 120.200 0.018 0.000 4.646 1019 E HA -0.254 4.095 4.350 -0.002 0.000 0.164 1019 E C 0.988 177.600 176.600 0.021 0.000 0.971 1019 E CA 2.142 58.550 56.400 0.014 0.000 2.508 1019 E CB -1.519 28.185 29.700 0.006 0.000 1.645 1019 E HN 0.757 nan 8.360 nan 0.000 0.567 1020 I N 1.100 121.686 120.570 0.027 0.000 2.333 1020 I HA -0.064 4.105 4.170 -0.002 0.000 0.246 1020 I C 2.587 178.735 176.117 0.053 0.000 1.106 1020 I CA 1.266 62.588 61.300 0.038 0.000 1.411 1020 I CB -0.277 37.749 38.000 0.043 0.000 1.082 1020 I HN 0.222 nan 8.210 nan 0.000 0.420 1021 A N 0.857 123.705 122.820 0.046 0.000 1.929 1021 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 1021 A C 2.120 179.723 177.584 0.031 0.000 1.176 1021 A CA 1.095 53.157 52.037 0.043 0.000 0.628 1021 A CB -0.350 18.674 19.000 0.040 0.000 0.816 1021 A HN 0.271 nan 8.150 nan 0.000 0.444 1022 K N 0.059 120.474 120.400 0.026 0.000 2.574 1022 K HA -0.053 4.265 4.320 -0.002 0.000 0.193 1022 K C 1.513 178.127 176.600 0.023 0.000 1.035 1022 K CA 0.507 56.804 56.287 0.017 0.000 0.982 1022 K CB -0.073 32.435 32.500 0.013 0.000 0.795 1022 K HN 0.605 nan 8.250 nan 0.000 0.491 1023 Q N 0.162 119.987 119.800 0.041 0.000 2.369 1023 Q HA -0.029 4.310 4.340 -0.002 0.000 0.206 1023 Q C 0.558 176.586 176.000 0.046 0.000 0.963 1023 Q CA 0.432 56.272 55.803 0.063 0.000 0.894 1023 Q CB 0.338 29.144 28.738 0.113 0.000 0.965 1023 Q HN 0.008 nan 8.270 nan 0.000 0.475 1024 S N 0.245 115.958 115.700 0.021 0.000 2.410 1024 S HA 0.140 4.609 4.470 -0.002 0.000 0.304 1024 S C 0.722 175.301 174.600 -0.035 0.000 1.095 1024 S CA -0.539 57.650 58.200 -0.018 0.000 1.089 1024 S CB 1.532 64.713 63.200 -0.031 0.000 0.968 1024 S HN 0.209 nan 8.310 nan 0.000 0.480 1025 V N 5.523 125.410 119.914 -0.045 0.000 2.626 1025 V HA -0.065 4.054 4.120 -0.002 0.000 0.252 1025 V C 1.869 177.920 176.094 -0.071 0.000 1.067 1025 V CA 2.641 64.913 62.300 -0.046 0.000 1.081 1025 V CB -1.113 30.686 31.823 -0.040 0.000 0.686 1025 V HN 0.962 nan 8.190 nan 0.000 0.468 1026 T N 1.089 115.573 114.554 -0.115 0.000 2.737 1026 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 1026 T C 1.777 176.409 174.700 -0.115 0.000 1.038 1026 T CA 2.214 64.217 62.100 -0.161 0.000 1.144 1026 T CB -0.302 68.376 68.868 -0.316 0.000 0.866 1026 T HN 0.520 nan 8.240 nan 0.000 0.434 1027 I N 0.868 121.382 120.570 -0.095 0.000 2.226 1027 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 1027 I C 2.656 178.756 176.117 -0.029 0.000 1.100 1027 I CA 1.245 62.515 61.300 -0.049 0.000 1.374 1027 I CB -0.388 37.595 38.000 -0.028 0.000 1.057 1027 I HN 0.216 nan 8.210 nan 0.000 0.413 1028 K N 0.884 121.267 120.400 -0.028 0.000 2.032 1028 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 1028 K C 2.080 178.670 176.600 -0.018 0.000 1.048 1028 K CA 2.224 58.501 56.287 -0.016 0.000 0.927 1028 K CB -0.130 32.361 32.500 -0.015 0.000 0.712 1028 K HN 0.243 nan 8.250 nan 0.000 0.441 1029 T N 1.514 116.051 114.554 -0.028 0.000 2.684 1029 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 1029 T C 1.868 176.558 174.700 -0.017 0.000 1.036 1029 T CA 1.879 63.964 62.100 -0.025 0.000 1.148 1029 T CB -0.131 68.716 68.868 -0.035 0.000 0.863 1029 T HN 0.278 nan 8.240 nan 0.000 0.436 1030 M N 0.201 119.789 119.600 -0.020 0.000 2.229 1030 M HA 0.053 4.532 4.480 -0.002 0.000 0.264 1030 M C 2.135 178.435 176.300 -0.000 0.000 1.063 1030 M CA 1.232 56.527 55.300 -0.008 0.000 1.114 1030 M CB -0.482 32.113 32.600 -0.007 0.000 1.387 1030 M HN 0.198 nan 8.290 nan 0.000 0.420 1031 L N -0.227 120.996 121.223 -0.001 0.000 2.007 1031 L HA -0.162 4.177 4.340 -0.002 0.000 0.205 1031 L C 2.244 179.116 176.870 0.004 0.000 1.073 1031 L CA 1.415 56.258 54.840 0.005 0.000 0.744 1031 L CB -0.435 41.628 42.059 0.007 0.000 0.898 1031 L HN 0.289 nan 8.230 nan 0.000 0.435 1032 E N -0.507 119.694 120.200 0.001 0.000 2.216 1032 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 1032 E C 1.238 177.838 176.600 0.000 0.000 0.988 1032 E CA 0.785 57.185 56.400 0.001 0.000 0.834 1032 E CB 0.183 29.883 29.700 -0.001 0.000 0.772 1032 E HN 0.482 nan 8.360 nan 0.000 0.479 1033 D N 0.049 120.448 120.400 -0.002 0.000 2.652 1033 D HA -0.008 4.631 4.640 -0.002 0.000 0.261 1033 D C 1.789 178.089 176.300 0.001 0.000 1.024 1033 D CA 0.430 54.429 54.000 -0.001 0.000 0.958 1033 D CB 0.072 40.869 40.800 -0.005 0.000 1.113 1033 D HN 0.016 nan 8.370 nan 0.000 0.471 1034 L N 0.239 121.462 121.223 0.001 0.000 2.270 1034 L HA 0.231 4.570 4.340 -0.002 0.000 0.210 1034 L C 1.215 178.089 176.870 0.007 0.000 1.104 1034 L CA 0.932 55.775 54.840 0.004 0.000 0.804 1034 L CB -1.422 40.640 42.059 0.005 0.000 0.937 1034 L HN 0.228 nan 8.230 nan 0.000 0.450 1035 G N 0.793 109.598 108.800 0.007 0.000 2.326 1035 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.286 1035 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.286 1035 G C 0.150 175.058 174.900 0.013 0.000 1.096 1035 G CA -0.112 44.994 45.100 0.010 0.000 1.003 1035 G HN 0.090 nan 8.290 nan 0.000 0.503 1036 M N 1.549 121.159 119.600 0.015 0.000 2.143 1036 M HA 0.232 4.711 4.480 -0.002 0.000 0.348 1036 M C 0.675 176.989 176.300 0.023 0.000 1.375 1036 M CA -0.683 54.629 55.300 0.020 0.000 1.124 1036 M CB -0.244 32.370 32.600 0.023 0.000 1.669 1036 M HN 0.391 nan 8.290 nan 0.000 0.469 1045 V N 4.293 124.240 119.914 0.054 0.000 2.387 1045 V HA 0.312 4.431 4.120 -0.002 0.000 0.260 1045 V C -1.883 174.248 176.094 0.063 0.000 1.054 1045 V CA -0.978 61.352 62.300 0.050 0.000 0.967 1045 V CB 0.691 32.539 31.823 0.042 0.000 1.036 1045 V HN 0.468 nan 8.190 nan 0.000 0.481 1046 P HA 0.224 nan 4.420 nan 0.000 0.276 1046 P C -0.644 176.717 177.300 0.102 0.000 1.243 1046 P CA -0.041 63.103 63.100 0.073 0.000 0.768 1046 P CB 0.934 32.671 31.700 0.061 0.000 0.856 1047 L N 6.658 127.945 121.223 0.107 0.000 2.679 1047 L HA 0.255 4.594 4.340 -0.002 0.000 0.238 1047 L C -1.045 175.866 176.870 0.069 0.000 1.330 1047 L CA -1.850 53.091 54.840 0.168 0.000 0.935 1047 L CB 1.326 43.480 42.059 0.158 0.000 1.243 1047 L HN 0.179 nan 8.230 nan 0.000 0.484 1048 P HA -0.202 nan 4.420 nan 0.000 0.217 1048 P C 0.544 177.736 177.300 -0.181 0.000 1.148 1048 P CA 1.531 64.596 63.100 -0.058 0.000 0.834 1048 P CB 0.244 31.922 31.700 -0.035 0.000 0.783 1049 N N -1.105 117.338 118.700 -0.429 0.000 2.336 1049 N HA 0.099 4.838 4.740 -0.002 0.000 0.189 1049 N C -0.459 174.857 175.510 -0.322 0.000 1.113 1049 N CA 0.073 52.799 53.050 -0.541 0.000 0.858 1049 N CB 0.390 38.206 38.487 -1.119 0.000 0.970 1049 N HN 0.020 nan 8.380 nan 0.000 0.471 1050 V N 1.396 121.213 119.914 -0.161 0.000 2.577 1050 V HA 0.332 4.451 4.120 -0.002 0.000 0.303 1050 V C -0.658 175.419 176.094 -0.029 0.000 1.042 1050 V CA -1.319 60.949 62.300 -0.054 0.000 0.872 1050 V CB 1.516 33.352 31.823 0.021 0.000 0.998 1050 V HN 0.239 nan 8.190 nan 0.000 0.423 1051 N N 3.677 122.366 118.700 -0.017 0.000 2.508 1051 N HA 0.562 5.301 4.740 -0.002 0.000 0.285 1051 N C 1.135 176.663 175.510 0.030 0.000 1.144 1051 N CA -0.077 52.981 53.050 0.013 0.000 0.978 1051 N CB 1.505 40.002 38.487 0.016 0.000 1.180 1051 N HN 0.640 nan 8.380 nan 0.000 0.484 1052 A N 1.337 124.222 122.820 0.107 0.000 1.954 1052 A HA -0.285 4.034 4.320 -0.002 0.000 0.222 1052 A C 2.172 179.869 177.584 0.188 0.000 1.199 1052 A CA 2.826 55.010 52.037 0.245 0.000 0.657 1052 A CB -1.701 17.488 19.000 0.315 0.000 0.823 1052 A HN 0.948 nan 8.150 nan 0.000 0.463 1053 A N -0.345 122.544 122.820 0.115 0.000 1.841 1053 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 1053 A C 2.081 179.696 177.584 0.053 0.000 1.199 1053 A CA 1.789 53.878 52.037 0.086 0.000 0.621 1053 A CB -0.554 18.476 19.000 0.049 0.000 0.835 1053 A HN 0.441 nan 8.150 nan 0.000 0.445 1054 I N -0.218 120.364 120.570 0.021 0.000 2.202 1054 I HA -0.184 3.985 4.170 -0.002 0.000 0.242 1054 I C 2.534 178.641 176.117 -0.017 0.000 1.091 1054 I CA 1.035 62.340 61.300 0.009 0.000 1.368 1054 I CB -1.287 36.716 38.000 0.005 0.000 1.058 1054 I HN 0.377 nan 8.210 nan 0.000 0.410 1055 L N 0.856 122.025 121.223 -0.090 0.000 2.043 1055 L HA -0.274 4.064 4.340 -0.002 0.000 0.212 1055 L C 2.696 179.410 176.870 -0.260 0.000 1.075 1055 L CA 1.720 56.422 54.840 -0.229 0.000 0.752 1055 L CB -0.394 41.393 42.059 -0.453 0.000 0.891 1055 L HN 0.237 nan 8.230 nan 0.000 0.432 1056 K N 0.412 120.701 120.400 -0.184 0.000 2.211 1056 K HA -0.262 4.057 4.320 -0.002 0.000 0.204 1056 K C 2.040 178.729 176.600 0.148 0.000 1.047 1056 K CA 1.561 57.894 56.287 0.076 0.000 0.935 1056 K CB 0.052 32.741 32.500 0.316 0.000 0.728 1056 K HN 0.168 nan 8.250 nan 0.000 0.452 1057 K N 0.583 121.061 120.400 0.130 0.000 2.044 1057 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 1057 K C 2.012 178.821 176.600 0.348 0.000 1.049 1057 K CA 1.246 57.674 56.287 0.236 0.000 0.945 1057 K CB -0.316 32.267 32.500 0.139 0.000 0.724 1057 K HN 0.076 nan 8.250 nan 0.000 0.440 1058 V N -0.685 119.352 119.914 0.204 0.000 2.343 1058 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 1058 V C 1.996 178.233 176.094 0.239 0.000 1.051 1058 V CA 1.413 63.832 62.300 0.198 0.000 1.036 1058 V CB -0.638 31.222 31.823 0.063 0.000 0.654 1058 V HN 0.112 nan 8.190 nan 0.000 0.451 1059 I N 0.848 121.512 120.570 0.155 0.000 2.208 1059 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 1059 I C 2.820 179.070 176.117 0.221 0.000 1.097 1059 I CA 2.539 63.933 61.300 0.155 0.000 1.363 1059 I CB -1.380 36.691 38.000 0.117 0.000 1.051 1059 I HN 0.581 nan 8.210 nan 0.000 0.413 1060 Q N -0.181 119.788 119.800 0.281 0.000 2.084 1060 Q HA -0.269 4.070 4.340 -0.002 0.000 0.202 1060 Q C 2.395 178.591 176.000 0.327 0.000 0.978 1060 Q CA 2.012 58.014 55.803 0.331 0.000 0.844 1060 Q CB -0.341 28.656 28.738 0.432 0.000 0.898 1060 Q HN 0.554 nan 8.270 nan 0.000 0.426 1061 W N 0.299 121.639 121.300 0.068 0.000 2.381 1061 W HA -0.187 4.471 4.660 -0.002 0.000 0.301 1061 W C 2.154 178.675 176.519 0.002 0.000 1.205 1061 W CA 1.355 58.607 57.345 -0.155 0.000 1.285 1061 W CB -0.452 28.783 29.460 -0.374 0.000 1.133 1061 W HN 0.236 nan 8.180 nan 0.000 0.521 1062 C N 0.143 119.625 119.300 0.303 0.000 2.453 1062 C HA -0.197 4.262 4.460 -0.002 0.000 0.277 1062 C C 2.793 177.792 174.990 0.015 0.000 1.262 1062 C CA 2.074 61.175 59.018 0.139 0.000 1.718 1062 C CB -1.632 26.245 27.740 0.230 0.000 2.031 1062 C HN 0.544 nan 8.230 nan 0.000 0.480 1063 T N -2.222 112.373 114.554 0.068 0.000 3.077 1063 T HA -0.226 4.123 4.350 -0.002 0.000 0.269 1063 T C 1.238 175.915 174.700 -0.038 0.000 1.146 1063 T CA 1.844 63.962 62.100 0.029 0.000 1.091 1063 T CB -0.691 68.220 68.868 0.071 0.000 0.892 1063 T HN 0.769 nan 8.240 nan 0.000 0.533 1064 H N 0.171 119.135 119.070 -0.176 0.000 2.575 1064 H HA 0.307 4.862 4.556 -0.001 0.000 0.267 1064 H C 0.251 175.334 175.328 -0.407 0.000 0.966 1064 H CA 0.070 55.900 56.048 -0.363 0.000 1.165 1064 H CB 0.226 29.634 29.762 -0.590 0.000 1.433 1064 H HN 0.494 nan 8.280 nan 0.000 0.544 1085 I N 3.946 124.568 120.570 0.086 0.000 2.421 1085 I HA 0.245 4.414 4.170 -0.002 0.000 0.291 1085 I C -1.540 174.654 176.117 0.128 0.000 1.089 1085 I CA -1.359 60.010 61.300 0.115 0.000 1.354 1085 I CB 0.355 38.419 38.000 0.105 0.000 1.413 1085 I HN 0.240 nan 8.210 nan 0.000 0.513 1086 P HA -0.042 nan 4.420 nan 0.000 0.269 1086 P C -0.622 176.789 177.300 0.186 0.000 1.211 1086 P CA -0.291 62.910 63.100 0.167 0.000 0.781 1086 P CB 0.319 32.142 31.700 0.206 0.000 0.877 1087 V N -0.050 119.969 119.914 0.175 0.000 2.372 1087 V HA 0.436 4.555 4.120 -0.002 0.000 0.261 1087 V C 0.155 176.439 176.094 0.317 0.000 1.055 1087 V CA -0.036 62.375 62.300 0.184 0.000 0.930 1087 V CB -0.576 31.328 31.823 0.135 0.000 1.031 1087 V HN 0.997 nan 8.190 nan 0.000 0.479 1088 W N 3.022 124.363 121.300 0.067 0.000 1.670 1088 W HA -0.096 4.564 4.660 -0.001 0.000 0.140 1088 W C 1.132 177.713 176.519 0.104 0.000 0.759 1088 W CA 1.002 58.375 57.345 0.047 0.000 0.738 1088 W CB -0.677 28.769 29.460 -0.023 0.000 0.574 1088 W HN 0.546 nan 8.180 nan 0.000 0.562 1089 D N 0.981 121.570 120.400 0.315 0.000 2.218 1089 D HA -0.174 4.465 4.640 -0.002 0.000 0.204 1089 D C 1.792 178.194 176.300 0.171 0.000 0.976 1089 D CA 1.866 56.030 54.000 0.273 0.000 0.853 1089 D CB -0.317 40.740 40.800 0.429 0.000 0.939 1089 D HN 0.412 nan 8.370 nan 0.000 0.481 1090 Q N -0.164 119.710 119.800 0.124 0.000 2.172 1090 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 1090 Q C 1.707 177.709 176.000 0.004 0.000 0.964 1090 Q CA 0.981 56.827 55.803 0.073 0.000 0.855 1090 Q CB 0.233 29.018 28.738 0.078 0.000 0.918 1090 Q HN 0.100 nan 8.270 nan 0.000 0.444 1091 E N -0.403 119.762 120.200 -0.057 0.000 2.102 1091 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 1091 E C 1.411 177.889 176.600 -0.203 0.000 0.971 1091 E CA 0.670 56.993 56.400 -0.128 0.000 0.821 1091 E CB -0.359 29.249 29.700 -0.154 0.000 0.777 1091 E HN 0.395 nan 8.360 nan 0.000 0.460 1092 F N 0.576 120.218 119.950 -0.513 0.000 2.269 1092 F HA 0.015 4.542 4.527 -0.001 0.000 0.301 1092 F C 1.137 176.790 175.800 -0.246 0.000 1.082 1092 F CA 1.129 58.808 58.000 -0.534 0.000 1.360 1092 F CB 0.197 38.674 39.000 -0.872 0.000 1.041 1092 F HN 0.027 nan 8.300 nan 0.000 0.512 1093 L N 0.454 121.643 121.223 -0.058 0.000 2.741 1093 L HA 0.120 4.459 4.340 -0.002 0.000 0.237 1093 L C 1.507 178.311 176.870 -0.110 0.000 1.178 1093 L CA 0.025 54.813 54.840 -0.086 0.000 0.973 1093 L CB -0.409 41.691 42.059 0.068 0.000 1.255 1093 L HN -0.022 nan 8.230 nan 0.000 0.498 1094 K N 0.808 121.126 120.400 -0.137 0.000 2.632 1094 K HA 0.062 4.381 4.320 -0.002 0.000 0.196 1094 K C 0.483 177.011 176.600 -0.121 0.000 1.023 1094 K CA -0.093 56.130 56.287 -0.106 0.000 1.098 1094 K CB 0.081 32.522 32.500 -0.098 0.000 0.862 1094 K HN 0.106 nan 8.250 nan 0.000 0.504 1095 V N 1.598 121.421 119.914 -0.152 0.000 3.697 1095 V HA -0.040 4.079 4.120 -0.002 0.000 0.285 1095 V C 0.620 176.656 176.094 -0.097 0.000 1.041 1095 V CA -0.508 61.708 62.300 -0.141 0.000 1.045 1095 V CB 0.564 32.280 31.823 -0.178 0.000 1.227 1095 V HN 0.415 nan 8.190 nan 0.000 0.448 1096 D N -0.122 120.228 120.400 -0.083 0.000 2.312 1096 D HA 0.124 4.763 4.640 -0.002 0.000 0.248 1096 D C 0.677 176.948 176.300 -0.048 0.000 1.086 1096 D CA -0.550 53.410 54.000 -0.067 0.000 0.948 1096 D CB 1.348 42.110 40.800 -0.063 0.000 1.162 1096 D HN 0.554 nan 8.370 nan 0.000 0.446 1097 Q N 1.056 120.830 119.800 -0.042 0.000 2.096 1097 Q HA -0.190 4.149 4.340 -0.002 0.000 0.208 1097 Q C 2.124 178.145 176.000 0.037 0.000 0.993 1097 Q CA 2.045 57.847 55.803 -0.002 0.000 0.862 1097 Q CB -0.663 28.065 28.738 -0.017 0.000 0.915 1097 Q HN 0.815 nan 8.270 nan 0.000 0.416 1098 G N 0.610 109.402 108.800 -0.012 0.000 2.513 1098 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.219 1098 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.219 1098 G C 1.406 176.324 174.900 0.031 0.000 1.160 1098 G CA 1.579 46.664 45.100 -0.025 0.000 0.767 1098 G HN 0.315 nan 8.290 nan 0.000 0.571 1099 T N 0.899 115.455 114.554 0.005 0.000 2.737 1099 T HA -0.079 4.270 4.350 -0.002 0.000 0.265 1099 T C 2.261 176.978 174.700 0.028 0.000 1.038 1099 T CA 1.062 63.161 62.100 -0.002 0.000 1.144 1099 T CB -0.279 68.554 68.868 -0.059 0.000 0.866 1099 T HN 0.088 nan 8.240 nan 0.000 0.434 1100 L N 0.797 122.037 121.223 0.029 0.000 2.013 1100 L HA -0.043 4.296 4.340 -0.002 0.000 0.212 1100 L C 2.034 178.951 176.870 0.079 0.000 1.073 1100 L CA 1.659 56.520 54.840 0.034 0.000 0.753 1100 L CB -0.995 41.085 42.059 0.035 0.000 0.890 1100 L HN 0.241 nan 8.230 nan 0.000 0.432 1101 F N 0.229 120.166 119.950 -0.021 0.000 2.161 1101 F HA -0.225 4.301 4.527 -0.002 0.000 0.300 1101 F C 2.426 178.212 175.800 -0.023 0.000 1.089 1101 F CA 1.781 59.774 58.000 -0.013 0.000 1.282 1101 F CB -0.165 38.831 39.000 -0.007 0.000 1.010 1101 F HN 0.189 nan 8.300 nan 0.000 0.485 1102 E N 0.422 120.782 120.200 0.267 0.000 2.047 1102 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 1102 E C 2.468 179.093 176.600 0.043 0.000 0.987 1102 E CA 1.373 57.865 56.400 0.153 0.000 0.799 1102 E CB -0.689 29.065 29.700 0.089 0.000 0.752 1102 E HN 0.450 nan 8.360 nan 0.000 0.449 1103 L N 0.841 122.070 121.223 0.011 0.000 2.083 1103 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 1103 L C 2.457 179.280 176.870 -0.078 0.000 1.083 1103 L CA 0.550 55.370 54.840 -0.033 0.000 0.752 1103 L CB -0.383 41.657 42.059 -0.032 0.000 0.899 1103 L HN 0.133 nan 8.230 nan 0.000 0.433 1104 I N 0.016 120.527 120.570 -0.099 0.000 2.127 1104 I HA -0.316 3.853 4.170 -0.002 0.000 0.241 1104 I C 2.504 178.542 176.117 -0.131 0.000 1.075 1104 I CA 1.887 63.099 61.300 -0.147 0.000 1.334 1104 I CB -0.973 36.888 38.000 -0.233 0.000 1.040 1104 I HN 0.276 nan 8.210 nan 0.000 0.405 1105 L N 0.598 121.747 121.223 -0.124 0.000 2.056 1105 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 1105 L C 2.840 179.720 176.870 0.017 0.000 1.078 1105 L CA 1.298 56.101 54.840 -0.063 0.000 0.749 1105 L CB -0.711 41.321 42.059 -0.046 0.000 0.901 1105 L HN 0.177 nan 8.230 nan 0.000 0.433 1106 A N 0.068 122.898 122.820 0.016 0.000 1.902 1106 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 1106 A C 2.533 180.139 177.584 0.037 0.000 1.181 1106 A CA 1.821 53.897 52.037 0.066 0.000 0.623 1106 A CB -0.773 18.243 19.000 0.026 0.000 0.818 1106 A HN 0.395 nan 8.150 nan 0.000 0.443 1107 A N 0.256 123.045 122.820 -0.050 0.000 1.877 1107 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 1107 A C 1.985 179.523 177.584 -0.077 0.000 1.186 1107 A CA 2.168 54.138 52.037 -0.111 0.000 0.620 1107 A CB -0.797 18.090 19.000 -0.189 0.000 0.822 1107 A HN 0.651 nan 8.150 nan 0.000 0.443 1108 N N -1.588 117.082 118.700 -0.050 0.000 2.084 1108 N HA -0.225 4.514 4.740 -0.002 0.000 0.190 1108 N C 1.681 177.192 175.510 0.002 0.000 1.030 1108 N CA 2.027 55.057 53.050 -0.034 0.000 0.849 1108 N CB -0.474 37.994 38.487 -0.032 0.000 1.012 1108 N HN 0.507 nan 8.380 nan 0.000 0.423 1109 Y N 0.764 121.028 120.300 -0.060 0.000 2.128 1109 Y HA -0.047 4.502 4.550 -0.002 0.000 0.284 1109 Y C 1.746 177.622 175.900 -0.040 0.000 1.154 1109 Y CA 1.573 59.647 58.100 -0.043 0.000 1.149 1109 Y CB -0.408 38.030 38.460 -0.037 0.000 0.976 1109 Y HN 0.138 nan 8.280 nan 0.000 0.505 1110 L N -0.000 121.093 121.223 -0.217 0.000 2.395 1110 L HA -0.058 4.281 4.340 -0.002 0.000 0.218 1110 L C 0.281 177.035 176.870 -0.192 0.000 1.130 1110 L CA 1.147 55.824 54.840 -0.271 0.000 0.826 1110 L CB -0.476 41.523 42.059 -0.100 0.000 0.941 1110 L HN 0.190 nan 8.230 nan 0.000 0.451 1111 D N 1.078 121.392 120.400 -0.142 0.000 3.187 1111 D HA -0.206 4.433 4.640 -0.002 0.000 0.244 1111 D C -0.527 175.724 176.300 -0.082 0.000 1.114 1111 D CA 0.517 54.456 54.000 -0.103 0.000 0.920 1111 D CB -0.929 39.809 40.800 -0.103 0.000 0.970 1111 D HN 0.230 nan 8.370 nan 0.000 0.418 1112 I N 2.559 123.073 120.570 -0.094 0.000 2.621 1112 I HA 0.141 4.310 4.170 -0.002 0.000 0.276 1112 I C 1.353 177.402 176.117 -0.113 0.000 1.118 1112 I CA -0.932 60.314 61.300 -0.089 0.000 1.159 1112 I CB 1.204 39.121 38.000 -0.138 0.000 1.357 1112 I HN -0.089 nan 8.210 nan 0.000 0.513 1113 K N 3.056 123.425 120.400 -0.052 0.000 2.107 1113 K HA -0.188 4.131 4.320 -0.002 0.000 0.211 1113 K C 1.958 178.537 176.600 -0.035 0.000 1.049 1113 K CA 2.009 58.273 56.287 -0.037 0.000 0.927 1113 K CB -0.445 32.055 32.500 -0.001 0.000 0.714 1113 K HN 0.727 nan 8.250 nan 0.000 0.452 1114 G N 0.494 109.306 108.800 0.020 0.000 2.511 1114 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 1114 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 1114 G C 1.508 176.313 174.900 -0.158 0.000 1.218 1114 G CA 0.863 46.031 45.100 0.113 0.000 0.788 1114 G HN 0.289 nan 8.290 nan 0.000 0.560 1115 L N -0.206 120.568 121.223 -0.749 0.000 2.013 1115 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 1115 L C 2.804 179.388 176.870 -0.477 0.000 1.073 1115 L CA 1.457 55.624 54.840 -1.122 0.000 0.753 1115 L CB -0.294 40.952 42.059 -1.354 0.000 0.890 1115 L HN 0.302 nan 8.230 nan 0.000 0.432 1116 L N 0.186 121.223 121.223 -0.310 0.000 1.990 1116 L HA -0.302 4.036 4.340 -0.002 0.000 0.213 1116 L C 2.080 178.877 176.870 -0.121 0.000 1.072 1116 L CA 2.128 56.859 54.840 -0.181 0.000 0.755 1116 L CB -0.956 41.025 42.059 -0.130 0.000 0.889 1116 L HN 0.280 nan 8.230 nan 0.000 0.432 1117 D N -0.649 119.700 120.400 -0.084 0.000 2.092 1117 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 1117 D C 2.304 178.598 176.300 -0.010 0.000 0.994 1117 D CA 1.941 55.924 54.000 -0.029 0.000 0.828 1117 D CB -0.477 40.329 40.800 0.010 0.000 0.963 1117 D HN 0.308 nan 8.370 nan 0.000 0.450 1118 V N 1.204 121.117 119.914 -0.001 0.000 2.332 1118 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 1118 V C 2.704 178.810 176.094 0.020 0.000 1.055 1118 V CA 2.334 64.663 62.300 0.049 0.000 1.038 1118 V CB -1.322 30.573 31.823 0.120 0.000 0.651 1118 V HN 0.385 nan 8.190 nan 0.000 0.450 1119 T N -2.697 111.833 114.554 -0.040 0.000 2.770 1119 T HA -0.191 4.158 4.350 -0.002 0.000 0.263 1119 T C 1.918 176.606 174.700 -0.020 0.000 1.039 1119 T CA 1.634 63.716 62.100 -0.031 0.000 1.142 1119 T CB -1.001 67.822 68.868 -0.075 0.000 0.868 1119 T HN 0.451 nan 8.240 nan 0.000 0.435 1120 C N 1.401 120.678 119.300 -0.039 0.000 2.425 1120 C HA 0.105 4.564 4.460 -0.002 0.000 0.277 1120 C C 2.858 177.847 174.990 -0.002 0.000 1.280 1120 C CA 0.787 59.787 59.018 -0.031 0.000 1.744 1120 C CB -0.978 26.734 27.740 -0.047 0.000 1.989 1120 C HN 0.645 nan 8.230 nan 0.000 0.491 1121 K N 0.444 120.848 120.400 0.007 0.000 2.097 1121 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 1121 K C 1.889 178.510 176.600 0.036 0.000 1.050 1121 K CA 1.539 57.840 56.287 0.023 0.000 0.938 1121 K CB -0.184 32.337 32.500 0.034 0.000 0.718 1121 K HN 0.434 nan 8.250 nan 0.000 0.442 1122 T N 0.467 115.045 114.554 0.039 0.000 2.833 1122 T HA -0.093 4.256 4.350 -0.002 0.000 0.269 1122 T C 1.737 176.471 174.700 0.056 0.000 1.054 1122 T CA 1.193 63.320 62.100 0.045 0.000 1.135 1122 T CB 0.008 68.901 68.868 0.041 0.000 0.869 1122 T HN -0.005 nan 8.240 nan 0.000 0.466 1123 V N 1.456 121.410 119.914 0.066 0.000 2.407 1123 V HA -0.051 4.068 4.120 -0.002 0.000 0.245 1123 V C 2.879 179.058 176.094 0.142 0.000 1.041 1123 V CA 1.375 63.751 62.300 0.126 0.000 1.040 1123 V CB -1.189 30.706 31.823 0.119 0.000 0.671 1123 V HN 0.488 nan 8.190 nan 0.000 0.455 1124 A N 0.762 123.626 122.820 0.072 0.000 1.883 1124 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 1124 A C 2.034 179.657 177.584 0.064 0.000 1.186 1124 A CA 2.172 54.238 52.037 0.048 0.000 0.624 1124 A CB -0.818 18.193 19.000 0.018 0.000 0.822 1124 A HN 0.582 nan 8.150 nan 0.000 0.444 1125 N N -0.366 118.369 118.700 0.058 0.000 2.348 1125 N HA -0.134 4.605 4.740 -0.002 0.000 0.185 1125 N C 1.542 177.092 175.510 0.067 0.000 1.019 1125 N CA 1.523 54.603 53.050 0.050 0.000 0.880 1125 N CB -0.396 38.116 38.487 0.041 0.000 0.965 1125 N HN 0.619 nan 8.380 nan 0.000 0.437 1126 M N -0.344 119.323 119.600 0.110 0.000 2.476 1126 M HA 0.039 4.518 4.480 -0.002 0.000 0.262 1126 M C 1.611 178.037 176.300 0.211 0.000 1.079 1126 M CA 0.846 56.224 55.300 0.131 0.000 1.104 1126 M CB 0.105 32.792 32.600 0.145 0.000 1.409 1126 M HN 0.067 nan 8.290 nan 0.000 0.467 1127 I N -0.608 120.078 120.570 0.193 0.000 2.628 1127 I HA -0.047 4.122 4.170 -0.002 0.000 0.255 1127 I C 0.520 176.671 176.117 0.056 0.000 1.119 1127 I CA 0.192 61.576 61.300 0.141 0.000 1.448 1127 I CB -0.062 37.963 38.000 0.042 0.000 1.133 1127 I HN 0.056 nan 8.210 nan 0.000 0.438 1128 K N 2.505 122.924 120.400 0.030 0.000 2.366 1128 K HA 0.093 4.412 4.320 -0.002 0.000 0.272 1128 K C 0.623 177.225 176.600 0.004 0.000 1.151 1128 K CA 0.786 57.072 56.287 -0.001 0.000 1.173 1128 K CB -0.122 32.379 32.500 0.001 0.000 0.853 1128 K HN 0.551 nan 8.250 nan 0.000 0.473 1129 G N 2.503 111.295 108.800 -0.013 0.000 4.362 1129 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.220 1129 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.220 1129 G C -0.237 174.654 174.900 -0.015 0.000 0.795 1129 G CA -0.209 44.887 45.100 -0.006 0.000 0.920 1129 G HN 0.544 nan 8.290 nan 0.000 0.715 1130 K N -0.696 119.684 120.400 -0.033 0.000 0.841 1130 K HA -0.085 4.234 4.320 -0.002 0.000 0.809 1130 K C 0.048 176.642 176.600 -0.011 0.000 2.059 1130 K CA 1.246 57.507 56.287 -0.044 0.000 1.442 1130 K CB -1.153 31.312 32.500 -0.060 0.000 2.678 1130 K HN 1.360 nan 8.250 nan 0.000 0.259 1131 T N -0.665 113.882 114.554 -0.010 0.000 1.004 1131 T HA -0.069 4.280 4.350 -0.002 0.000 0.725 1131 T C -2.274 172.440 174.700 0.023 0.000 0.981 1131 T CA 0.070 62.176 62.100 0.009 0.000 3.835 1131 T CB -0.594 68.284 68.868 0.016 0.000 2.176 1131 T HN 0.495 nan 8.240 nan 0.000 0.393 1132 P HA -0.091 nan 4.420 nan 0.000 0.214 1132 P C 1.452 178.786 177.300 0.058 0.000 1.163 1132 P CA 1.355 64.482 63.100 0.045 0.000 0.883 1132 P CB 0.147 31.878 31.700 0.051 0.000 0.788 1133 E N -0.128 120.102 120.200 0.050 0.000 2.118 1133 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 1133 E C 1.879 178.508 176.600 0.050 0.000 0.992 1133 E CA 1.286 57.715 56.400 0.049 0.000 0.804 1133 E CB -0.787 28.936 29.700 0.038 0.000 0.741 1133 E HN 0.466 nan 8.360 nan 0.000 0.458 1134 E N 0.036 120.264 120.200 0.047 0.000 2.158 1134 E HA -0.044 4.305 4.350 -0.002 0.000 0.191 1134 E C 2.001 178.648 176.600 0.078 0.000 0.982 1134 E CA 0.564 56.993 56.400 0.047 0.000 0.823 1134 E CB -0.056 29.665 29.700 0.035 0.000 0.766 1134 E HN 0.311 nan 8.360 nan 0.000 0.468 1135 I N 0.937 121.568 120.570 0.103 0.000 2.493 1135 I HA -0.226 3.943 4.170 -0.002 0.000 0.254 1135 I C 2.310 178.579 176.117 0.254 0.000 1.160 1135 I CA 0.907 62.320 61.300 0.189 0.000 1.445 1135 I CB -0.187 37.889 38.000 0.126 0.000 1.086 1135 I HN 0.025 nan 8.210 nan 0.000 0.433 1136 R N 0.941 121.530 120.500 0.149 0.000 2.057 1136 R HA -0.063 4.276 4.340 -0.002 0.000 0.229 1136 R C 2.245 178.609 176.300 0.107 0.000 1.136 1136 R CA 0.854 57.034 56.100 0.134 0.000 0.952 1136 R CB -0.258 30.091 30.300 0.082 0.000 0.848 1136 R HN 0.133 nan 8.270 nan 0.000 0.430 1137 K N 0.273 120.711 120.400 0.062 0.000 2.228 1137 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 1137 K C 1.840 178.431 176.600 -0.015 0.000 1.045 1137 K CA 1.632 57.931 56.287 0.021 0.000 0.931 1137 K CB -0.309 32.198 32.500 0.011 0.000 0.727 1137 K HN 0.275 nan 8.250 nan 0.000 0.458 1138 T N -0.389 114.154 114.554 -0.017 0.000 3.009 1138 T HA 0.052 4.401 4.350 -0.002 0.000 0.258 1138 T C 1.075 175.535 174.700 -0.400 0.000 1.063 1138 T CA 0.655 62.631 62.100 -0.206 0.000 1.139 1138 T CB -0.027 68.692 68.868 -0.250 0.000 0.890 1138 T HN 0.102 nan 8.240 nan 0.000 0.471 1139 F N 1.076 121.026 119.950 0.000 0.000 2.683 1139 F HA 0.386 4.912 4.527 -0.001 0.000 0.306 1139 F C 1.317 177.115 175.800 -0.004 0.000 1.102 1139 F CA -0.642 57.359 58.000 0.002 0.000 1.244 1139 F CB -0.136 38.869 39.000 0.008 0.000 1.029 1139 F HN 0.029 nan 8.300 nan 0.000 0.545 1140 N N 1.407 120.171 118.700 0.107 0.000 2.805 1140 N HA -0.311 4.428 4.740 -0.002 0.000 0.199 1140 N C 0.026 175.582 175.510 0.077 0.000 0.547 1140 N CA 1.782 54.869 53.050 0.063 0.000 1.738 1140 N CB -0.989 37.523 38.487 0.042 0.000 1.508 1140 N HN 0.111 nan 8.380 nan 0.000 0.380 1141 I N -0.032 120.578 120.570 0.066 0.000 8.880 1141 I HA -0.269 3.900 4.170 -0.002 0.000 0.126 1141 I C -0.214 175.912 176.117 0.015 0.000 1.837 1141 I CA 0.805 62.128 61.300 0.038 0.000 2.080 1141 I CB -0.407 37.625 38.000 0.053 0.000 3.865 1141 I HN 0.474 nan 8.210 nan 0.000 0.182 1142 K N 4.745 125.137 120.400 -0.014 0.000 2.182 1142 K HA 0.316 4.635 4.320 -0.002 0.000 0.262 1142 K C 0.193 176.766 176.600 -0.046 0.000 0.957 1142 K CA -0.736 55.539 56.287 -0.021 0.000 0.842 1142 K CB 0.872 33.355 32.500 -0.028 0.000 1.099 1142 K HN 0.418 nan 8.250 nan 0.000 0.438 1143 N N 3.509 122.200 118.700 -0.015 0.000 2.498 1143 N HA -0.067 4.672 4.740 -0.002 0.000 0.277 1143 N C -0.680 174.796 175.510 -0.056 0.000 1.208 1143 N CA 0.085 53.133 53.050 -0.003 0.000 1.029 1143 N CB 0.244 38.777 38.487 0.077 0.000 1.403 1143 N HN 0.525 nan 8.380 nan 0.000 0.500 1144 D N 2.269 122.544 120.400 -0.210 0.000 2.413 1144 D HA -0.035 4.603 4.640 -0.002 0.000 0.237 1144 D C -0.204 175.957 176.300 -0.232 0.000 1.171 1144 D CA -0.199 53.675 54.000 -0.210 0.000 0.839 1144 D CB -0.749 39.908 40.800 -0.238 0.000 0.950 1144 D HN 0.258 nan 8.370 nan 0.000 0.499 1145 F N 1.470 121.421 119.950 0.003 0.000 2.404 1145 F HA 0.211 4.736 4.527 -0.002 0.000 0.339 1145 F C 1.521 177.323 175.800 0.003 0.000 1.105 1145 F CA -0.979 57.022 58.000 0.003 0.000 1.087 1145 F CB 1.526 40.528 39.000 0.003 0.000 1.143 1145 F HN -0.198 nan 8.300 nan 0.000 0.491 1146 T N -0.376 114.311 114.554 0.222 0.000 2.882 1146 T HA 0.147 4.495 4.350 -0.002 0.000 0.287 1146 T C 1.137 175.894 174.700 0.094 0.000 1.014 1146 T CA -0.835 61.336 62.100 0.118 0.000 1.049 1146 T CB 1.306 70.224 68.868 0.083 0.000 1.001 1146 T HN 0.591 nan 8.240 nan 0.000 0.525 1147 E N 1.587 121.822 120.200 0.059 0.000 2.164 1147 E HA -0.305 4.044 4.350 -0.002 0.000 0.233 1147 E C 1.851 178.464 176.600 0.021 0.000 1.073 1147 E CA 2.528 58.949 56.400 0.036 0.000 0.941 1147 E CB -0.485 29.230 29.700 0.026 0.000 0.820 1147 E HN 0.893 nan 8.360 nan 0.000 0.486 1148 E N 0.545 120.756 120.200 0.019 0.000 2.077 1148 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 1148 E C 2.165 178.757 176.600 -0.014 0.000 0.989 1148 E CA 1.190 57.592 56.400 0.003 0.000 0.800 1148 E CB -0.129 29.576 29.700 0.008 0.000 0.746 1148 E HN 0.342 nan 8.360 nan 0.000 0.452 1149 E N 0.570 120.777 120.200 0.012 0.000 2.049 1149 E HA -0.287 4.062 4.350 -0.002 0.000 0.198 1149 E C 2.190 178.672 176.600 -0.198 0.000 1.007 1149 E CA 1.386 57.776 56.400 -0.017 0.000 0.809 1149 E CB -0.102 29.691 29.700 0.155 0.000 0.749 1149 E HN 0.311 nan 8.360 nan 0.000 0.450 1150 E N 0.528 120.627 120.200 -0.168 0.000 2.077 1150 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 1150 E C 2.045 178.521 176.600 -0.206 0.000 0.989 1150 E CA 1.065 57.287 56.400 -0.297 0.000 0.800 1150 E CB -0.088 29.568 29.700 -0.074 0.000 0.746 1150 E HN 0.226 nan 8.360 nan 0.000 0.452 1151 A N 0.778 123.535 122.820 -0.106 0.000 1.883 1151 A HA -0.302 4.017 4.320 -0.002 0.000 0.217 1151 A C 2.173 179.704 177.584 -0.089 0.000 1.186 1151 A CA 2.014 54.007 52.037 -0.074 0.000 0.624 1151 A CB -0.819 18.157 19.000 -0.040 0.000 0.822 1151 A HN 0.380 nan 8.150 nan 0.000 0.444 1152 Q N -0.070 119.670 119.800 -0.099 0.000 2.084 1152 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 1152 Q C 1.797 177.723 176.000 -0.124 0.000 0.978 1152 Q CA 2.276 58.026 55.803 -0.090 0.000 0.844 1152 Q CB -0.668 28.026 28.738 -0.072 0.000 0.898 1152 Q HN 0.321 nan 8.270 nan 0.000 0.426 1153 V N 0.920 120.701 119.914 -0.221 0.000 2.490 1153 V HA -0.253 3.866 4.120 -0.002 0.000 0.250 1153 V C 2.309 178.304 176.094 -0.164 0.000 1.061 1153 V CA 2.232 64.377 62.300 -0.259 0.000 1.064 1153 V CB -0.555 30.929 31.823 -0.565 0.000 0.670 1153 V HN 0.370 nan 8.190 nan 0.000 0.461 1154 R N -0.107 120.307 120.500 -0.143 0.000 2.115 1154 R HA -0.119 4.220 4.340 -0.002 0.000 0.226 1154 R C 2.383 178.661 176.300 -0.037 0.000 1.100 1154 R CA 1.197 57.252 56.100 -0.075 0.000 0.980 1154 R CB -0.242 30.022 30.300 -0.060 0.000 0.875 1154 R HN 0.453 nan 8.270 nan 0.000 0.445 1155 K N 1.308 121.681 120.400 -0.044 0.000 2.025 1155 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 1155 K C 1.803 178.396 176.600 -0.012 0.000 1.049 1155 K CA 1.363 57.636 56.287 -0.023 0.000 0.933 1155 K CB 0.152 32.636 32.500 -0.028 0.000 0.714 1155 K HN 0.119 nan 8.250 nan 0.000 0.438 1156 E N 0.148 120.335 120.200 -0.022 0.000 2.077 1156 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 1156 E C 0.588 177.197 176.600 0.016 0.000 0.989 1156 E CA 0.824 57.220 56.400 -0.007 0.000 0.800 1156 E CB 0.121 29.809 29.700 -0.019 0.000 0.746 1156 E HN 0.320 nan 8.360 nan 0.000 0.452 1157 N N 1.566 120.274 118.700 0.014 0.000 2.378 1157 N HA -0.007 4.732 4.740 -0.002 0.000 0.243 1157 N C -0.291 175.274 175.510 0.091 0.000 1.137 1157 N CA 0.025 53.105 53.050 0.049 0.000 0.862 1157 N CB 0.599 39.097 38.487 0.019 0.000 1.116 1157 N HN 0.128 nan 8.380 nan 0.000 0.499 1158 Q N 0.491 120.343 119.800 0.086 0.000 2.392 1158 Q HA 0.059 4.398 4.340 -0.002 0.000 0.262 1158 Q C -0.707 175.425 176.000 0.219 0.000 1.003 1158 Q CA 0.136 56.006 55.803 0.112 0.000 0.888 1158 Q CB 1.154 29.925 28.738 0.055 0.000 1.260 1158 Q HN 0.328 nan 8.270 nan 0.000 0.435 1159 W N 0.000 121.294 121.300 -0.010 0.000 2.388 1159 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 1159 W CA 0.000 57.341 57.345 -0.006 0.000 1.226 1159 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 1159 W HN 0.000 nan 8.180 nan 0.000 0.535