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 1w6m_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ASGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDDGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.607 177.584 0.038 0.000 1.274 1001 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1001 A CB 0.000 19.015 19.000 0.026 0.000 0.831 1002 S N 0.049 115.778 115.700 0.049 0.000 2.404 1002 S HA 0.443 4.913 4.470 -0.000 0.000 0.191 1002 S C 1.046 175.685 174.600 0.065 0.000 1.254 1002 S CA 1.641 59.881 58.200 0.066 0.000 1.821 1002 S CB -0.122 63.125 63.200 0.078 0.000 0.822 1002 S HN 1.843 nan 8.310 nan 0.000 0.370 1003 G N -0.527 108.314 108.800 0.068 0.000 2.677 1003 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 1003 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 1003 G C -1.322 173.603 174.900 0.042 0.000 1.435 1003 G CA -0.828 44.306 45.100 0.058 0.000 0.826 1003 G HN 0.768 nan 8.290 nan 0.000 0.491 1004 L N 0.812 122.047 121.223 0.020 0.000 2.615 1004 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 1004 L C -0.607 176.262 176.870 -0.002 0.000 1.237 1004 L CA 0.036 54.880 54.840 0.007 0.000 0.905 1004 L CB 0.343 42.396 42.059 -0.009 0.000 1.149 1004 L HN 0.197 nan 8.230 nan 0.000 0.499 1005 V N 5.162 125.070 119.914 -0.010 0.000 2.531 1005 V HA 0.763 4.883 4.120 -0.000 0.000 0.301 1005 V C -0.102 175.961 176.094 -0.052 0.000 1.034 1005 V CA -0.296 61.969 62.300 -0.058 0.000 0.865 1005 V CB 1.468 33.300 31.823 0.015 0.000 0.995 1005 V HN 0.933 nan 8.190 nan 0.000 0.424 1006 A N 3.620 126.370 122.820 -0.117 0.000 2.393 1006 A HA 0.963 5.283 4.320 -0.000 0.000 0.306 1006 A C -0.209 177.347 177.584 -0.046 0.000 1.050 1006 A CA -0.336 51.676 52.037 -0.041 0.000 0.724 1006 A CB 1.922 20.938 19.000 0.027 0.000 1.248 1006 A HN 1.042 nan 8.150 nan 0.000 0.424 1007 S N 0.908 116.620 115.700 0.020 0.000 2.709 1007 S HA 0.656 5.125 4.470 -0.000 0.000 0.302 1007 S C 0.138 174.747 174.600 0.015 0.000 1.127 1007 S CA -0.381 57.860 58.200 0.068 0.000 0.905 1007 S CB 0.917 64.193 63.200 0.127 0.000 1.151 1007 S HN 0.947 nan 8.310 nan 0.000 0.510 1008 N N -0.706 118.007 118.700 0.022 0.000 2.741 1008 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 1008 N C 0.111 175.581 175.510 -0.067 0.000 1.115 1008 N CA 0.491 53.531 53.050 -0.016 0.000 0.724 1008 N CB -1.267 37.206 38.487 -0.025 0.000 1.090 1008 N HN 0.433 nan 8.380 nan 0.000 0.558 1009 L N 0.655 121.838 121.223 -0.067 0.000 2.093 1009 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 1009 L C 1.260 178.066 176.870 -0.107 0.000 1.085 1009 L CA 1.485 56.237 54.840 -0.147 0.000 0.755 1009 L CB -0.662 41.371 42.059 -0.043 0.000 0.904 1009 L HN 0.414 nan 8.230 nan 0.000 0.435 1010 N N -0.302 118.380 118.700 -0.030 0.000 2.705 1010 N HA -0.252 4.488 4.740 -0.000 0.000 0.255 1010 N C -0.405 175.128 175.510 0.037 0.000 1.008 1010 N CA 0.217 53.270 53.050 0.005 0.000 0.742 1010 N CB -1.016 37.465 38.487 -0.010 0.000 0.906 1010 N HN 0.176 nan 8.380 nan 0.000 0.541 1011 L N 0.607 121.872 121.223 0.070 0.000 2.313 1011 L HA 0.392 4.731 4.340 -0.000 0.000 0.282 1011 L C 0.596 177.616 176.870 0.251 0.000 1.092 1011 L CA 0.003 54.931 54.840 0.146 0.000 0.831 1011 L CB 0.519 42.673 42.059 0.159 0.000 1.159 1011 L HN 0.133 nan 8.230 nan 0.000 0.442 1012 K N 5.852 126.392 120.400 0.234 0.000 2.109 1012 K HA 0.526 4.846 4.320 -0.000 0.000 0.243 1012 K C -2.452 174.277 176.600 0.215 0.000 1.006 1012 K CA -1.981 54.450 56.287 0.241 0.000 0.917 1012 K CB 0.736 33.302 32.500 0.110 0.000 1.081 1012 K HN 0.292 nan 8.250 nan 0.000 0.468 1013 P HA 0.044 nan 4.420 nan 0.000 0.264 1013 P C 0.078 177.301 177.300 -0.128 0.000 1.193 1013 P CA 1.007 63.890 63.100 -0.362 0.000 0.763 1013 P CB 0.548 32.000 31.700 -0.414 0.000 0.810 1014 G N 1.675 110.416 108.800 -0.098 0.000 2.213 1014 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.236 1014 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.236 1014 G C 0.201 175.117 174.900 0.027 0.000 0.991 1014 G CA -0.280 44.800 45.100 -0.032 0.000 0.629 1014 G HN 0.525 nan 8.290 nan 0.000 0.517 1018 R N 4.324 124.701 120.500 -0.205 0.000 2.343 1018 R HA 0.863 5.203 4.340 -0.000 0.000 0.320 1018 R C -1.766 174.438 176.300 -0.161 0.000 0.956 1018 R CA -0.541 55.471 56.100 -0.147 0.000 0.836 1018 R CB 1.549 31.780 30.300 -0.115 0.000 1.151 1018 R HN 0.520 nan 8.270 nan 0.000 0.450 1019 V N 5.433 125.299 119.914 -0.079 0.000 2.444 1019 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 1019 V C -0.283 175.850 176.094 0.066 0.000 1.022 1019 V CA -0.800 61.486 62.300 -0.023 0.000 0.850 1019 V CB 1.553 33.403 31.823 0.046 0.000 0.992 1019 V HN 0.708 nan 8.190 nan 0.000 0.426 1020 R N 2.933 123.434 120.500 0.003 0.000 2.494 1020 R HA 0.783 5.123 4.340 -0.000 0.000 0.305 1020 R C -0.160 176.047 176.300 -0.156 0.000 0.959 1020 R CA -0.156 55.951 56.100 0.011 0.000 0.864 1020 R CB 1.925 32.210 30.300 -0.025 0.000 1.159 1020 R HN 0.914 nan 8.270 nan 0.000 0.446 1021 G N 2.007 110.657 108.800 -0.250 0.000 2.727 1021 G HA2 0.300 4.260 3.960 -0.000 0.000 0.289 1021 G HA3 0.300 4.260 3.960 -0.000 0.000 0.289 1021 G C -1.512 173.095 174.900 -0.489 0.000 1.418 1021 G CA -0.630 43.953 45.100 -0.863 0.000 0.818 1021 G HN 0.544 nan 8.290 nan 0.000 0.486 1022 E N -0.194 119.699 120.200 -0.512 0.000 2.133 1022 E HA 0.441 4.791 4.350 -0.000 0.000 0.274 1022 E C -0.644 175.933 176.600 -0.039 0.000 0.930 1022 E CA -0.591 55.713 56.400 -0.161 0.000 0.770 1022 E CB 2.606 32.227 29.700 -0.132 0.000 1.104 1022 E HN 0.179 nan 8.360 nan 0.000 0.403 1023 V N 2.912 122.910 119.914 0.140 0.000 2.488 1023 V HA 0.192 4.312 4.120 -0.000 0.000 0.277 1023 V C 0.642 176.761 176.094 0.042 0.000 1.046 1023 V CA -0.473 61.932 62.300 0.175 0.000 0.986 1023 V CB 0.896 32.876 31.823 0.261 0.000 0.989 1023 V HN 0.817 nan 8.190 nan 0.000 0.475 1024 A N 8.723 131.550 122.820 0.012 0.000 2.583 1024 A HA 0.196 4.515 4.320 -0.000 0.000 0.231 1024 A C -0.495 177.046 177.584 -0.072 0.000 1.065 1024 A CA -0.319 51.700 52.037 -0.030 0.000 0.760 1024 A CB -0.237 18.749 19.000 -0.023 0.000 1.001 1024 A HN 0.757 nan 8.150 nan 0.000 0.509 1025 P HA -0.103 nan 4.420 nan 0.000 0.220 1025 P C -0.066 177.182 177.300 -0.087 0.000 1.148 1025 P CA 1.666 64.731 63.100 -0.058 0.000 0.803 1025 P CB -0.115 31.564 31.700 -0.035 0.000 0.782 1026 D N -1.274 119.070 120.400 -0.094 0.000 2.957 1026 D HA 0.396 5.035 4.640 -0.000 0.000 0.352 1026 D C -0.058 176.161 176.300 -0.134 0.000 1.352 1026 D CA -0.956 52.984 54.000 -0.101 0.000 0.831 1026 D CB -0.296 40.470 40.800 -0.057 0.000 1.147 1026 D HN 0.026 nan 8.370 nan 0.000 0.467 1027 A N 0.784 123.455 122.820 -0.249 0.000 2.462 1027 A HA 0.309 4.629 4.320 -0.000 0.000 0.243 1027 A C 1.227 178.669 177.584 -0.237 0.000 1.076 1027 A CA -0.308 51.563 52.037 -0.277 0.000 0.773 1027 A CB 0.759 19.481 19.000 -0.463 0.000 1.010 1027 A HN 0.102 nan 8.150 nan 0.000 0.493 1028 K N 0.274 120.688 120.400 0.023 0.000 2.365 1028 K HA 0.162 4.482 4.320 -0.000 0.000 0.195 1028 K C 0.221 177.025 176.600 0.340 0.000 1.079 1028 K CA 1.248 57.613 56.287 0.131 0.000 0.979 1028 K CB 0.241 32.766 32.500 0.041 0.000 0.929 1028 K HN 1.103 nan 8.250 nan 0.000 0.523 1029 S N -0.426 115.508 115.700 0.389 0.000 2.710 1029 S HA 0.458 4.928 4.470 -0.000 0.000 0.274 1029 S C -1.297 173.472 174.600 0.283 0.000 1.029 1029 S CA -1.190 57.192 58.200 0.304 0.000 0.864 1029 S CB 0.268 63.496 63.200 0.046 0.000 1.103 1029 S HN 0.127 nan 8.310 nan 0.000 0.460 1030 F N -0.446 119.514 119.950 0.016 0.000 2.662 1030 F HA 0.946 5.473 4.527 -0.000 0.000 0.312 1030 F C -1.757 173.959 175.800 -0.140 0.000 1.113 1030 F CA -1.141 56.850 58.000 -0.015 0.000 0.951 1030 F CB 1.042 40.053 39.000 0.018 0.000 1.344 1030 F HN 0.599 nan 8.300 nan 0.000 0.462 1031 V N 2.258 122.302 119.914 0.216 0.000 2.962 1031 V HA 0.668 4.788 4.120 -0.000 0.000 0.313 1031 V C -1.527 174.723 176.094 0.260 0.000 1.099 1031 V CA -0.727 61.594 62.300 0.036 0.000 0.971 1031 V CB 2.029 33.890 31.823 0.062 0.000 1.028 1031 V HN 0.795 nan 8.190 nan 0.000 0.430 1032 L N 4.035 125.371 121.223 0.187 0.000 2.457 1032 L HA 0.588 4.927 4.340 -0.000 0.000 0.266 1032 L C -0.616 176.369 176.870 0.193 0.000 0.979 1032 L CA -0.141 54.849 54.840 0.249 0.000 0.857 1032 L CB 1.622 43.872 42.059 0.318 0.000 1.213 1032 L HN 0.573 nan 8.230 nan 0.000 0.418 1033 N N 5.434 124.255 118.700 0.202 0.000 2.421 1033 N HA 0.678 5.418 4.740 -0.000 0.000 0.285 1033 N C -1.155 174.462 175.510 0.178 0.000 1.027 1033 N CA -0.274 52.930 53.050 0.256 0.000 0.918 1033 N CB 2.266 40.977 38.487 0.373 0.000 1.152 1033 N HN 0.447 nan 8.380 nan 0.000 0.485 1034 L N 0.610 121.947 121.223 0.191 0.000 2.388 1034 L HA 0.849 5.188 4.340 -0.000 0.000 0.264 1034 L C 0.726 177.697 176.870 0.169 0.000 0.998 1034 L CA -0.728 54.193 54.840 0.136 0.000 0.817 1034 L CB 2.213 44.301 42.059 0.048 0.000 1.338 1034 L HN 0.684 nan 8.230 nan 0.000 0.414 1035 G N 1.131 110.028 108.800 0.161 0.000 2.399 1035 G HA2 0.033 3.993 3.960 -0.000 0.000 0.256 1035 G HA3 0.033 3.993 3.960 -0.000 0.000 0.256 1035 G C -0.413 174.538 174.900 0.085 0.000 1.236 1035 G CA -0.032 45.126 45.100 0.097 0.000 0.914 1035 G HN 0.537 nan 8.290 nan 0.000 0.482 1036 K N -0.072 120.343 120.400 0.026 0.000 2.128 1036 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 1036 K C 0.438 177.010 176.600 -0.046 0.000 1.050 1036 K CA 1.982 58.270 56.287 0.001 0.000 0.966 1036 K CB 0.031 32.517 32.500 -0.024 0.000 0.759 1036 K HN 0.661 nan 8.250 nan 0.000 0.454 1037 D N -2.495 117.778 120.400 -0.211 0.000 2.838 1037 D HA -0.022 4.617 4.640 -0.000 0.000 0.334 1037 D C 0.302 176.089 176.300 -0.855 0.000 1.315 1037 D CA -0.264 53.381 54.000 -0.591 0.000 0.917 1037 D CB 0.665 41.260 40.800 -0.342 0.000 1.435 1037 D HN -0.094 nan 8.370 nan 0.000 0.517 1038 S N -1.138 113.972 115.700 -0.983 0.000 2.500 1038 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 1038 S C 0.677 175.105 174.600 -0.286 0.000 0.989 1038 S CA 0.727 58.592 58.200 -0.559 0.000 0.951 1038 S CB -0.593 62.423 63.200 -0.306 0.000 0.759 1038 S HN 0.475 nan 8.310 nan 0.000 0.523 1039 N N 1.414 119.948 118.700 -0.277 0.000 2.184 1039 N HA 0.177 4.917 4.740 -0.000 0.000 0.206 1039 N C -0.770 174.612 175.510 -0.214 0.000 1.151 1039 N CA 0.029 52.937 53.050 -0.238 0.000 0.878 1039 N CB 0.317 38.688 38.487 -0.194 0.000 1.014 1039 N HN 0.421 nan 8.380 nan 0.000 0.512 1040 N N 1.183 119.778 118.700 -0.176 0.000 2.664 1040 N HA 0.280 5.020 4.740 -0.000 0.000 0.257 1040 N C -1.073 174.409 175.510 -0.046 0.000 1.108 1040 N CA -0.112 52.874 53.050 -0.106 0.000 0.822 1040 N CB 1.801 40.238 38.487 -0.083 0.000 1.199 1040 N HN -0.009 nan 8.380 nan 0.000 0.529 1041 L N 1.286 122.505 121.223 -0.007 0.000 2.296 1041 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 1041 L C 1.752 178.714 176.870 0.153 0.000 1.023 1041 L CA -0.863 54.037 54.840 0.099 0.000 0.812 1041 L CB 1.500 43.655 42.059 0.159 0.000 1.223 1041 L HN 0.544 nan 8.230 nan 0.000 0.421 1042 C N 1.633 121.021 119.300 0.148 0.000 2.514 1042 C HA 0.371 4.831 4.460 -0.000 0.000 0.271 1042 C C 0.337 175.512 174.990 0.309 0.000 1.399 1042 C CA -0.254 58.883 59.018 0.198 0.000 1.765 1042 C CB -0.617 27.183 27.740 0.099 0.000 1.893 1042 C HN 0.641 nan 8.230 nan 0.000 0.531 1043 L N 0.608 121.971 121.223 0.233 0.000 2.580 1043 L HA 0.481 4.820 4.340 -0.000 0.000 0.266 1043 L C -1.230 175.763 176.870 0.204 0.000 0.955 1043 L CA -0.434 54.509 54.840 0.172 0.000 0.886 1043 L CB 0.958 43.086 42.059 0.114 0.000 1.263 1043 L HN 0.378 nan 8.230 nan 0.000 0.406 1044 H N 4.922 124.030 119.070 0.065 0.000 2.690 1044 H HA 0.396 4.951 4.556 -0.000 0.000 0.280 1044 H C -1.646 173.683 175.328 0.002 0.000 1.138 1044 H CA -0.469 55.649 56.048 0.115 0.000 1.241 1044 H CB 0.490 30.390 29.762 0.229 0.000 1.394 1044 H HN 0.498 nan 8.280 nan 0.000 0.489 1045 F N 5.250 125.005 119.950 -0.325 0.000 2.404 1045 F HA 0.263 4.789 4.527 -0.001 0.000 0.359 1045 F C -0.306 175.156 175.800 -0.563 0.000 1.134 1045 F CA -0.291 57.502 58.000 -0.345 0.000 1.160 1045 F CB 0.188 39.083 39.000 -0.177 0.000 1.186 1045 F HN 0.655 nan 8.300 nan 0.000 0.526 1046 N N 7.889 125.983 118.700 -1.011 0.000 2.804 1046 N HA 0.345 5.084 4.740 -0.000 0.000 0.251 1046 N C -2.958 171.965 175.510 -0.979 0.000 1.250 1046 N CA -1.867 50.602 53.050 -0.967 0.000 0.820 1046 N CB 1.076 39.120 38.487 -0.739 0.000 1.156 1046 N HN 0.207 nan 8.380 nan 0.000 0.512 1047 P HA 0.141 nan 4.420 nan 0.000 0.276 1047 P C -1.052 175.820 177.300 -0.713 0.000 1.253 1047 P CA 0.148 62.598 63.100 -1.083 0.000 0.766 1047 P CB 0.544 31.178 31.700 -1.775 0.000 0.845 1048 R N 3.404 123.669 120.500 -0.392 0.000 2.288 1048 R HA 0.346 4.685 4.340 -0.000 0.000 0.326 1048 R C 0.379 176.435 176.300 -0.407 0.000 0.959 1048 R CA -0.408 55.506 56.100 -0.310 0.000 0.834 1048 R CB 0.534 30.704 30.300 -0.217 0.000 1.157 1048 R HN 0.405 nan 8.270 nan 0.000 0.470 1049 F N 0.854 120.748 119.950 -0.093 0.000 2.128 1049 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 1049 F C 1.086 176.759 175.800 -0.211 0.000 1.100 1049 F CA 0.671 58.570 58.000 -0.169 0.000 1.260 1049 F CB 0.144 39.158 39.000 0.023 0.000 1.009 1049 F HN 0.404 nan 8.300 nan 0.000 0.476 1050 N N 0.006 118.741 118.700 0.059 0.000 2.793 1050 N HA 0.499 5.239 4.740 -0.000 0.000 0.251 1050 N C -1.701 173.766 175.510 -0.071 0.000 1.308 1050 N CA 0.092 53.122 53.050 -0.034 0.000 0.781 1050 N CB 0.865 39.345 38.487 -0.011 0.000 1.439 1050 N HN 0.209 nan 8.380 nan 0.000 0.562 1051 A N 1.951 124.696 122.820 -0.125 0.000 2.582 1051 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 1051 A C -0.642 176.820 177.584 -0.202 0.000 1.059 1051 A CA -0.583 51.305 52.037 -0.248 0.000 0.705 1051 A CB 0.604 19.442 19.000 -0.270 0.000 1.279 1051 A HN 0.668 nan 8.150 nan 0.000 0.404 1052 H N 0.658 119.691 119.070 -0.061 0.000 2.741 1052 H HA -0.239 4.317 4.556 -0.000 0.000 0.305 1052 H C 1.496 176.778 175.328 -0.076 0.000 1.169 1052 H CA 2.147 58.154 56.048 -0.069 0.000 1.144 1052 H CB -1.431 28.278 29.762 -0.088 0.000 1.397 1052 H HN 2.577 nan 8.280 nan 0.000 0.409 1053 G N -0.481 108.312 108.800 -0.011 0.000 2.199 1053 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 1053 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 1053 G C -0.053 174.812 174.900 -0.059 0.000 0.982 1053 G CA 0.405 45.487 45.100 -0.031 0.000 0.632 1053 G HN 0.538 nan 8.290 nan 0.000 0.529 1054 D N 1.040 121.397 120.400 -0.073 0.000 2.177 1054 D HA 0.617 5.257 4.640 -0.000 0.000 0.247 1054 D C 0.204 176.405 176.300 -0.166 0.000 1.063 1054 D CA 0.682 54.608 54.000 -0.123 0.000 0.867 1054 D CB 1.618 42.336 40.800 -0.137 0.000 1.168 1054 D HN 0.621 nan 8.370 nan 0.000 0.445 1055 A N 2.725 125.423 122.820 -0.203 0.000 2.311 1055 A HA 0.399 4.719 4.320 -0.000 0.000 0.306 1055 A C -0.062 177.269 177.584 -0.422 0.000 1.189 1055 A CA -0.680 51.211 52.037 -0.243 0.000 0.791 1055 A CB 0.318 19.219 19.000 -0.165 0.000 1.172 1055 A HN 0.543 nan 8.150 nan 0.000 0.481 1056 N N 0.941 119.208 118.700 -0.723 0.000 2.667 1056 N HA -0.125 4.614 4.740 -0.000 0.000 0.263 1056 N C -0.594 174.216 175.510 -1.168 0.000 1.038 1056 N CA 1.826 53.907 53.050 -1.615 0.000 0.749 1056 N CB -0.908 36.949 38.487 -1.051 0.000 0.892 1056 N HN 0.671 nan 8.380 nan 0.000 0.546 1057 T N 0.654 114.759 114.554 -0.747 0.000 2.879 1057 T HA 0.529 4.878 4.350 -0.000 0.000 0.290 1057 T C 0.622 175.249 174.700 -0.123 0.000 0.993 1057 T CA -0.549 61.391 62.100 -0.267 0.000 0.975 1057 T CB 1.571 70.300 68.868 -0.232 0.000 0.981 1057 T HN 0.113 nan 8.240 nan 0.000 0.439 1058 I N 3.252 123.781 120.570 -0.068 0.000 2.352 1058 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 1058 I C -0.348 175.574 176.117 -0.325 0.000 1.036 1058 I CA -0.630 60.499 61.300 -0.286 0.000 1.336 1058 I CB 0.949 38.771 38.000 -0.296 0.000 1.407 1058 I HN 0.243 nan 8.210 nan 0.000 0.497 1059 V N 6.248 125.927 119.914 -0.393 0.000 2.495 1059 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 1059 V C -0.286 175.609 176.094 -0.331 0.000 1.031 1059 V CA -0.472 61.650 62.300 -0.296 0.000 0.871 1059 V CB 1.726 33.400 31.823 -0.250 0.000 0.988 1059 V HN 0.805 nan 8.190 nan 0.000 0.432 1060 C N 4.310 123.471 119.300 -0.233 0.000 2.561 1060 C HA 0.812 5.271 4.460 -0.000 0.000 0.319 1060 C C 0.027 174.866 174.990 -0.252 0.000 1.198 1060 C CA -0.534 58.290 59.018 -0.324 0.000 1.665 1060 C CB 1.653 29.131 27.740 -0.437 0.000 2.258 1060 C HN 0.951 nan 8.230 nan 0.000 0.493 1061 N N 0.008 118.592 118.700 -0.193 0.000 2.927 1061 N HA 0.574 5.313 4.740 -0.000 0.000 0.248 1061 N C -1.009 174.752 175.510 0.418 0.000 1.443 1061 N CA -0.169 53.015 53.050 0.222 0.000 0.870 1061 N CB 2.251 40.847 38.487 0.182 0.000 1.444 1061 N HN 0.805 nan 8.380 nan 0.000 0.519 1062 S N -0.106 115.961 115.700 0.613 0.000 2.664 1062 S HA 0.695 5.165 4.470 -0.000 0.000 0.304 1062 S C -0.693 174.135 174.600 0.379 0.000 1.099 1062 S CA -0.668 57.835 58.200 0.504 0.000 1.003 1062 S CB 2.172 65.635 63.200 0.440 0.000 1.092 1062 S HN 0.544 nan 8.310 nan 0.000 0.525 1063 K N 0.771 121.256 120.400 0.141 0.000 2.668 1063 K HA 0.257 4.576 4.320 -0.000 0.000 0.246 1063 K C -2.155 174.375 176.600 -0.117 0.000 0.976 1063 K CA -0.283 55.909 56.287 -0.158 0.000 0.902 1063 K CB 1.191 33.357 32.500 -0.557 0.000 1.172 1063 K HN 0.723 nan 8.250 nan 0.000 0.452 1064 D N 4.008 124.352 120.400 -0.093 0.000 2.427 1064 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 1064 D C -0.499 175.739 176.300 -0.104 0.000 1.076 1064 D CA 0.236 54.196 54.000 -0.066 0.000 0.849 1064 D CB 0.955 41.745 40.800 -0.017 0.000 1.052 1064 D HN 0.759 nan 8.370 nan 0.000 0.515 1065 D N 3.412 123.744 120.400 -0.113 0.000 2.723 1065 D HA -0.203 4.436 4.640 -0.000 0.000 0.236 1065 D C 1.020 177.229 176.300 -0.152 0.000 1.138 1065 D CA 1.997 55.929 54.000 -0.114 0.000 0.676 1065 D CB -1.144 39.610 40.800 -0.076 0.000 1.069 1065 D HN 0.854 nan 8.370 nan 0.000 0.430 1066 G N -1.729 106.933 108.800 -0.230 0.000 2.241 1066 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.244 1066 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.244 1066 G C 0.482 175.160 174.900 -0.370 0.000 0.998 1066 G CA 0.667 45.590 45.100 -0.294 0.000 0.621 1066 G HN 1.520 nan 8.290 nan 0.000 0.519 1067 A N 0.003 122.663 122.820 -0.267 0.000 2.289 1067 A HA 0.610 4.929 4.320 -0.000 0.000 0.298 1067 A C 0.094 177.573 177.584 -0.175 0.000 1.208 1067 A CA -0.371 51.550 52.037 -0.193 0.000 0.845 1067 A CB 0.245 19.203 19.000 -0.070 0.000 1.125 1067 A HN 0.532 nan 8.150 nan 0.000 0.517 1068 W N 1.944 123.231 121.300 -0.023 0.000 2.158 1068 W HA 0.427 5.087 4.660 -0.000 0.000 0.339 1068 W C 1.039 177.567 176.519 0.015 0.000 1.294 1068 W CA 0.609 57.943 57.345 -0.017 0.000 1.231 1068 W CB 0.978 30.412 29.460 -0.045 0.000 1.143 1068 W HN 0.910 nan 8.180 nan 0.000 0.571 1069 G N 0.395 109.414 108.800 0.366 0.000 2.702 1069 G HA2 0.413 4.372 3.960 -0.000 0.000 0.254 1069 G HA3 0.413 4.372 3.960 -0.000 0.000 0.254 1069 G C -0.885 174.140 174.900 0.209 0.000 1.380 1069 G CA -0.765 44.476 45.100 0.235 0.000 1.042 1069 G HN 0.258 nan 8.290 nan 0.000 0.557 1070 T N 1.593 116.245 114.554 0.164 0.000 2.814 1070 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 1070 T C 0.152 174.957 174.700 0.176 0.000 0.956 1070 T CA 0.117 62.294 62.100 0.128 0.000 1.123 1070 T CB 0.766 69.687 68.868 0.088 0.000 0.902 1070 T HN 0.407 nan 8.240 nan 0.000 0.528 1071 E N 2.383 122.651 120.200 0.113 0.000 2.404 1071 E HA 0.161 4.511 4.350 -0.000 0.000 0.261 1071 E C 0.073 176.754 176.600 0.134 0.000 1.074 1071 E CA -0.235 56.226 56.400 0.102 0.000 0.917 1071 E CB 0.738 30.430 29.700 -0.013 0.000 0.965 1071 E HN 0.524 nan 8.360 nan 0.000 0.433 1072 Q N 1.995 121.894 119.800 0.165 0.000 2.365 1072 Q HA 0.388 4.728 4.340 -0.000 0.000 0.269 1072 Q C -1.184 174.827 176.000 0.018 0.000 1.061 1072 Q CA -0.734 55.165 55.803 0.160 0.000 0.816 1072 Q CB 1.370 30.334 28.738 0.377 0.000 1.325 1072 Q HN 0.389 nan 8.270 nan 0.000 0.446 1073 R N 2.009 122.494 120.500 -0.026 0.000 2.599 1073 R HA 0.398 4.738 4.340 -0.000 0.000 0.295 1073 R C -0.887 175.330 176.300 -0.138 0.000 0.963 1073 R CA -0.928 55.109 56.100 -0.105 0.000 0.883 1073 R CB 1.661 31.907 30.300 -0.089 0.000 1.171 1073 R HN 0.573 nan 8.270 nan 0.000 0.450 1074 E N 0.789 120.854 120.200 -0.225 0.000 2.280 1074 E HA 0.279 4.629 4.350 -0.000 0.000 0.264 1074 E C 0.157 176.656 176.600 -0.168 0.000 1.064 1074 E CA -0.444 55.805 56.400 -0.251 0.000 0.900 1074 E CB 1.486 30.918 29.700 -0.447 0.000 1.123 1074 E HN 0.729 nan 8.360 nan 0.000 0.418 1075 A N 0.401 123.122 122.820 -0.165 0.000 2.308 1075 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 1075 A C 0.526 177.982 177.584 -0.212 0.000 1.216 1075 A CA 0.131 52.080 52.037 -0.147 0.000 0.864 1075 A CB -0.053 18.897 19.000 -0.084 0.000 0.902 1075 A HN 0.272 nan 8.150 nan 0.000 0.499 1076 V N -5.446 114.284 119.914 -0.307 0.000 3.040 1076 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 1076 V C -0.834 175.218 176.094 -0.068 0.000 1.115 1076 V CA -1.114 61.020 62.300 -0.276 0.000 0.998 1076 V CB 1.778 33.244 31.823 -0.594 0.000 1.042 1076 V HN 0.255 nan 8.190 nan 0.000 0.433 1077 F N 4.059 123.909 119.950 -0.167 0.000 2.872 1077 F HA 0.593 5.119 4.527 -0.001 0.000 0.363 1077 F C -2.360 173.409 175.800 -0.053 0.000 1.357 1077 F CA -1.396 56.561 58.000 -0.070 0.000 1.174 1077 F CB 2.015 40.965 39.000 -0.083 0.000 1.860 1077 F HN 0.510 nan 8.300 nan 0.000 0.615 1078 P HA 0.192 nan 4.420 nan 0.000 0.220 1078 P C -1.101 175.794 177.300 -0.674 0.000 1.778 1078 P CA 0.392 63.256 63.100 -0.392 0.000 0.912 1078 P CB -0.549 30.931 31.700 -0.367 0.000 1.861 1079 F N 0.117 119.919 119.950 -0.247 0.000 2.565 1079 F HA 0.471 4.997 4.527 -0.001 0.000 0.313 1079 F C 0.179 176.148 175.800 0.281 0.000 1.091 1079 F CA -0.823 57.129 58.000 -0.080 0.000 0.915 1079 F CB 2.428 41.194 39.000 -0.389 0.000 1.208 1079 F HN -0.175 nan 8.300 nan 0.000 0.453 1080 Q N 2.757 122.867 119.800 0.517 0.000 2.305 1080 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 1080 Q C -2.807 173.351 176.000 0.263 0.000 1.046 1080 Q CA -2.239 53.805 55.803 0.401 0.000 0.798 1080 Q CB 2.179 31.050 28.738 0.222 0.000 1.286 1080 Q HN 0.170 nan 8.270 nan 0.000 0.435 1081 P HA 0.111 nan 4.420 nan 0.000 0.265 1081 P C 0.208 177.500 177.300 -0.013 0.000 1.193 1081 P CA 0.902 63.930 63.100 -0.121 0.000 0.765 1081 P CB 0.502 32.075 31.700 -0.211 0.000 0.823 1082 G N 1.737 110.530 108.800 -0.012 0.000 2.298 1082 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.287 1082 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.287 1082 G C -0.128 174.795 174.900 0.038 0.000 1.075 1082 G CA 0.188 45.293 45.100 0.008 0.000 0.960 1082 G HN 0.853 nan 8.290 nan 0.000 0.502 1083 S N -2.415 113.329 115.700 0.074 0.000 2.537 1083 S HA 0.671 5.140 4.470 -0.000 0.000 0.271 1083 S C -0.377 174.292 174.600 0.115 0.000 1.148 1083 S CA -0.441 57.809 58.200 0.084 0.000 0.868 1083 S CB 2.296 65.556 63.200 0.099 0.000 1.115 1083 S HN 1.243 nan 8.310 nan 0.000 0.461 1084 V N 1.682 121.645 119.914 0.081 0.000 2.655 1084 V HA 0.563 4.683 4.120 -0.000 0.000 0.300 1084 V C 0.703 176.887 176.094 0.151 0.000 1.044 1084 V CA 0.717 63.070 62.300 0.087 0.000 1.095 1084 V CB 0.439 32.284 31.823 0.037 0.000 0.952 1084 V HN 1.274 nan 8.190 nan 0.000 0.485 1085 A N 4.636 127.604 122.820 0.246 0.000 2.398 1085 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 1085 A C -0.597 177.180 177.584 0.323 0.000 1.041 1085 A CA -0.651 51.575 52.037 0.314 0.000 0.711 1085 A CB 1.458 20.799 19.000 0.568 0.000 1.240 1085 A HN 0.828 nan 8.150 nan 0.000 0.420 1086 E N 1.703 122.020 120.200 0.196 0.000 2.222 1086 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 1086 E C -1.677 174.996 176.600 0.122 0.000 0.884 1086 E CA -0.538 55.953 56.400 0.153 0.000 0.764 1086 E CB 1.927 31.664 29.700 0.062 0.000 1.169 1086 E HN 0.433 nan 8.360 nan 0.000 0.413 1087 V N 3.390 123.365 119.914 0.101 0.000 2.709 1087 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 1087 V C -0.743 175.312 176.094 -0.065 0.000 1.062 1087 V CA -0.861 61.443 62.300 0.007 0.000 0.901 1087 V CB 1.787 33.579 31.823 -0.051 0.000 1.003 1087 V HN 0.851 nan 8.190 nan 0.000 0.425 1088 C N 5.696 124.939 119.300 -0.096 0.000 2.319 1088 C HA 0.689 5.148 4.460 -0.000 0.000 0.323 1088 C C -0.056 174.851 174.990 -0.139 0.000 1.277 1088 C CA -0.675 58.283 59.018 -0.100 0.000 1.517 1088 C CB 0.001 27.700 27.740 -0.070 0.000 2.206 1088 C HN 0.698 nan 8.230 nan 0.000 0.486 1089 I N 3.004 123.498 120.570 -0.127 0.000 2.389 1089 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 1089 I C 0.125 176.220 176.117 -0.036 0.000 0.999 1089 I CA 0.237 61.464 61.300 -0.121 0.000 1.129 1089 I CB 1.669 39.586 38.000 -0.139 0.000 1.288 1089 I HN 0.553 nan 8.210 nan 0.000 0.444 1090 T N 6.080 120.625 114.554 -0.015 0.000 2.859 1090 T HA 0.416 4.766 4.350 -0.000 0.000 0.281 1090 T C -0.727 174.064 174.700 0.151 0.000 1.005 1090 T CA -0.346 61.785 62.100 0.052 0.000 1.025 1090 T CB 1.230 70.104 68.868 0.010 0.000 0.977 1090 T HN 0.315 nan 8.240 nan 0.000 0.458 1091 F N 2.924 122.874 119.950 0.000 0.000 2.420 1091 F HA 0.572 5.099 4.527 -0.000 0.000 0.342 1091 F C -0.273 175.536 175.800 0.016 0.000 1.113 1091 F CA -0.680 57.331 58.000 0.019 0.000 1.059 1091 F CB 0.950 39.972 39.000 0.036 0.000 1.128 1091 F HN 0.481 nan 8.300 nan 0.000 0.475 1092 D N 3.585 123.803 120.400 -0.303 0.000 2.570 1092 D HA 0.143 4.783 4.640 -0.000 0.000 0.244 1092 D C 0.308 176.331 176.300 -0.462 0.000 1.178 1092 D CA -0.383 53.367 54.000 -0.417 0.000 0.881 1092 D CB 2.202 42.916 40.800 -0.144 0.000 1.453 1092 D HN 0.539 nan 8.370 nan 0.000 0.447 1093 Q N 1.729 121.319 119.800 -0.350 0.000 2.084 1093 Q HA -0.005 4.334 4.340 -0.000 0.000 0.202 1093 Q C 1.435 177.405 176.000 -0.050 0.000 0.978 1093 Q CA 2.627 58.316 55.803 -0.189 0.000 0.844 1093 Q CB -0.317 28.342 28.738 -0.132 0.000 0.898 1093 Q HN 0.506 nan 8.270 nan 0.000 0.426 1094 A N -0.464 122.328 122.820 -0.047 0.000 1.911 1094 A HA 0.111 4.430 4.320 -0.000 0.000 0.212 1094 A C 0.637 178.231 177.584 0.017 0.000 1.189 1094 A CA 0.715 52.745 52.037 -0.011 0.000 0.639 1094 A CB 0.094 19.082 19.000 -0.020 0.000 0.839 1094 A HN 0.394 nan 8.150 nan 0.000 0.449 1095 N N -1.575 117.141 118.700 0.027 0.000 2.525 1095 N HA 0.539 5.278 4.740 -0.000 0.000 0.270 1095 N C -1.940 173.646 175.510 0.126 0.000 1.321 1095 N CA -0.471 52.621 53.050 0.070 0.000 0.797 1095 N CB 1.592 40.105 38.487 0.044 0.000 1.529 1095 N HN 0.052 nan 8.380 nan 0.000 0.491 1096 L N 0.799 122.128 121.223 0.176 0.000 2.309 1096 L HA 0.448 4.788 4.340 -0.000 0.000 0.282 1096 L C 0.245 177.146 176.870 0.052 0.000 1.036 1096 L CA -0.098 54.849 54.840 0.178 0.000 0.806 1096 L CB 1.606 43.798 42.059 0.221 0.000 1.220 1096 L HN 0.423 nan 8.230 nan 0.000 0.429 1097 T N 2.479 117.022 114.554 -0.019 0.000 2.779 1097 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 1097 T C -0.545 174.013 174.700 -0.235 0.000 0.987 1097 T CA -0.424 61.602 62.100 -0.123 0.000 0.966 1097 T CB 1.393 70.213 68.868 -0.080 0.000 0.933 1097 T HN 0.179 nan 8.240 nan 0.000 0.442 1098 V N 4.150 123.778 119.914 -0.477 0.000 2.448 1098 V HA 0.492 4.611 4.120 -0.000 0.000 0.295 1098 V C 0.054 175.926 176.094 -0.369 0.000 1.025 1098 V CA -0.875 61.096 62.300 -0.549 0.000 0.859 1098 V CB 1.689 32.928 31.823 -0.973 0.000 0.988 1098 V HN 0.710 nan 8.190 nan 0.000 0.431 1099 K N 5.295 125.581 120.400 -0.191 0.000 2.235 1099 K HA 0.663 4.983 4.320 -0.000 0.000 0.266 1099 K C -0.948 175.647 176.600 -0.009 0.000 0.980 1099 K CA -0.594 55.653 56.287 -0.067 0.000 0.849 1099 K CB 1.193 33.657 32.500 -0.061 0.000 1.098 1099 K HN 0.591 nan 8.250 nan 0.000 0.445 1100 L N 5.353 126.633 121.223 0.094 0.000 2.454 1100 L HA 0.306 4.646 4.340 -0.000 0.000 0.256 1100 L C -1.524 175.328 176.870 -0.030 0.000 1.136 1100 L CA -2.304 52.576 54.840 0.067 0.000 0.804 1100 L CB 0.608 42.748 42.059 0.136 0.000 1.181 1100 L HN 0.560 nan 8.230 nan 0.000 0.469 1101 P HA -0.226 nan 4.420 nan 0.000 0.218 1101 P C 0.556 177.810 177.300 -0.078 0.000 1.154 1101 P CA 1.512 64.534 63.100 -0.130 0.000 0.872 1101 P CB -0.014 31.529 31.700 -0.262 0.000 0.790 1102 D N -2.491 117.863 120.400 -0.077 0.000 2.328 1102 D HA 0.072 4.712 4.640 -0.000 0.000 0.226 1102 D C 1.360 177.678 176.300 0.030 0.000 1.066 1102 D CA 0.693 54.679 54.000 -0.022 0.000 0.861 1102 D CB -0.699 40.084 40.800 -0.027 0.000 0.912 1102 D HN 0.285 nan 8.370 nan 0.000 0.521 1103 G N 0.022 108.845 108.800 0.039 0.000 2.175 1103 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 1103 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 1103 G C -0.068 174.886 174.900 0.090 0.000 0.982 1103 G CA 0.072 45.200 45.100 0.047 0.000 0.641 1103 G HN 0.479 nan 8.290 nan 0.000 0.527 1104 Y N 2.285 122.596 120.300 0.018 0.000 2.511 1104 Y HA 0.512 5.062 4.550 -0.000 0.000 0.332 1104 Y C 0.563 176.528 175.900 0.108 0.000 1.177 1104 Y CA 0.426 58.563 58.100 0.062 0.000 1.422 1104 Y CB 0.538 39.040 38.460 0.070 0.000 1.271 1104 Y HN 0.325 nan 8.280 nan 0.000 0.550 1105 E N 5.903 125.886 120.200 -0.362 0.000 2.256 1105 E HA 0.470 4.820 4.350 -0.000 0.000 0.267 1105 E C -1.591 174.926 176.600 -0.140 0.000 0.892 1105 E CA -0.879 55.416 56.400 -0.175 0.000 0.775 1105 E CB 2.001 31.603 29.700 -0.164 0.000 1.207 1105 E HN 0.511 nan 8.360 nan 0.000 0.420 1106 F N -0.981 118.928 119.950 -0.068 0.000 2.686 1106 F HA 0.610 5.136 4.527 -0.001 0.000 0.311 1106 F C -1.328 174.522 175.800 0.082 0.000 1.128 1106 F CA -1.152 56.861 58.000 0.023 0.000 0.946 1106 F CB 1.131 40.239 39.000 0.179 0.000 1.336 1106 F HN 0.095 nan 8.300 nan 0.000 0.457 1107 K N 1.296 121.841 120.400 0.241 0.000 2.267 1107 K HA 0.648 4.968 4.320 -0.000 0.000 0.246 1107 K C -2.140 174.684 176.600 0.373 0.000 0.954 1107 K CA -0.823 55.556 56.287 0.153 0.000 0.824 1107 K CB 2.784 35.343 32.500 0.099 0.000 1.167 1107 K HN 0.663 nan 8.250 nan 0.000 0.431 1108 F N 3.941 123.970 119.950 0.130 0.000 2.536 1108 F HA 0.304 4.831 4.527 -0.000 0.000 0.322 1108 F C -2.404 173.475 175.800 0.131 0.000 1.144 1108 F CA -2.375 55.734 58.000 0.182 0.000 0.924 1108 F CB 1.434 40.569 39.000 0.225 0.000 1.181 1108 F HN 0.317 nan 8.300 nan 0.000 0.438 1109 P HA -0.055 nan 4.420 nan 0.000 0.264 1109 P C -0.651 176.553 177.300 -0.161 0.000 1.183 1109 P CA 0.140 63.100 63.100 -0.233 0.000 0.763 1109 P CB 0.638 32.173 31.700 -0.274 0.000 0.807 1110 N N 2.845 121.551 118.700 0.010 0.000 3.178 1110 N HA 0.031 4.771 4.740 -0.000 0.000 0.300 1110 N C 1.251 176.797 175.510 0.061 0.000 1.242 1110 N CA -0.153 52.963 53.050 0.110 0.000 1.192 1110 N CB -0.408 38.191 38.487 0.187 0.000 1.463 1110 N HN 0.198 nan 8.380 nan 0.000 0.539 1111 R N 0.205 120.714 120.500 0.015 0.000 2.103 1111 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 1111 R C 0.891 177.218 176.300 0.046 0.000 1.142 1111 R CA 1.220 57.328 56.100 0.013 0.000 0.960 1111 R CB -0.157 30.145 30.300 0.004 0.000 0.858 1111 R HN 0.320 nan 8.270 nan 0.000 0.439 1112 L N 1.145 122.412 121.223 0.073 0.000 2.552 1112 L HA -0.005 4.334 4.340 -0.000 0.000 0.227 1112 L C 0.032 176.944 176.870 0.069 0.000 1.146 1112 L CA 0.751 55.629 54.840 0.063 0.000 0.858 1112 L CB -0.698 41.400 42.059 0.064 0.000 0.969 1112 L HN 0.238 nan 8.230 nan 0.000 0.451 1113 N N 0.013 118.765 118.700 0.088 0.000 2.738 1113 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 1113 N C -0.350 175.237 175.510 0.129 0.000 1.047 1113 N CA 0.310 53.418 53.050 0.096 0.000 0.707 1113 N CB -1.182 37.340 38.487 0.058 0.000 0.937 1113 N HN 0.106 nan 8.380 nan 0.000 0.545 1114 L N 1.104 122.437 121.223 0.183 0.000 2.426 1114 L HA 0.082 4.421 4.340 -0.000 0.000 0.271 1114 L C 1.791 178.895 176.870 0.390 0.000 1.169 1114 L CA 0.716 55.678 54.840 0.204 0.000 0.836 1114 L CB 0.427 42.550 42.059 0.106 0.000 1.112 1114 L HN 0.136 nan 8.230 nan 0.000 0.465 1115 E N 1.827 122.201 120.200 0.289 0.000 2.472 1115 E HA 0.409 4.758 4.350 -0.000 0.000 0.196 1115 E C -0.289 176.578 176.600 0.446 0.000 1.033 1115 E CA 0.165 56.738 56.400 0.288 0.000 0.886 1115 E CB 0.568 30.349 29.700 0.135 0.000 0.944 1115 E HN 0.645 nan 8.360 nan 0.000 0.492 1116 A N 0.923 123.988 122.820 0.408 0.000 2.594 1116 A HA 0.471 4.791 4.320 -0.000 0.000 0.296 1116 A C -1.413 176.131 177.584 -0.067 0.000 1.056 1116 A CA -0.714 51.500 52.037 0.295 0.000 0.693 1116 A CB 0.898 20.005 19.000 0.178 0.000 1.278 1116 A HN 0.076 nan 8.150 nan 0.000 0.408 1117 I N 1.863 122.302 120.570 -0.220 0.000 2.312 1117 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 1117 I C 0.385 176.480 176.117 -0.037 0.000 1.008 1117 I CA -0.247 60.921 61.300 -0.219 0.000 1.226 1117 I CB 1.501 39.306 38.000 -0.325 0.000 1.371 1117 I HN 0.834 nan 8.210 nan 0.000 0.468 1118 N N 3.950 122.662 118.700 0.019 0.000 2.197 1118 N HA 0.079 4.818 4.740 -0.000 0.000 0.201 1118 N C -0.800 174.787 175.510 0.129 0.000 1.148 1118 N CA -0.161 52.923 53.050 0.057 0.000 0.883 1118 N CB 0.655 39.174 38.487 0.052 0.000 1.012 1118 N HN 0.512 nan 8.380 nan 0.000 0.507 1119 Y N 1.299 121.597 120.300 -0.002 0.000 2.391 1119 Y HA 0.573 5.122 4.550 -0.000 0.000 0.341 1119 Y C -1.317 174.611 175.900 0.046 0.000 0.965 1119 Y CA -1.099 57.015 58.100 0.022 0.000 1.067 1119 Y CB 1.101 39.570 38.460 0.015 0.000 1.199 1119 Y HN -0.227 nan 8.280 nan 0.000 0.450 1120 M N 5.853 125.116 119.600 -0.560 0.000 2.326 1120 M HA 0.857 5.337 4.480 -0.000 0.000 0.292 1120 M C -2.125 173.828 176.300 -0.577 0.000 1.081 1120 M CA -0.545 54.519 55.300 -0.393 0.000 0.919 1120 M CB 1.862 34.403 32.600 -0.099 0.000 1.634 1120 M HN 0.847 nan 8.290 nan 0.000 0.451 1121 A N 3.285 125.907 122.820 -0.331 0.000 2.459 1121 A HA 0.922 5.241 4.320 -0.000 0.000 0.296 1121 A C -1.586 176.028 177.584 0.051 0.000 1.039 1121 A CA -0.484 51.457 52.037 -0.159 0.000 0.698 1121 A CB 1.550 20.492 19.000 -0.097 0.000 1.261 1121 A HN 1.047 nan 8.150 nan 0.000 0.405 1122 A N 2.109 124.981 122.820 0.088 0.000 2.340 1122 A HA 0.934 5.254 4.320 -0.000 0.000 0.331 1122 A C -0.888 176.804 177.584 0.179 0.000 1.140 1122 A CA -0.031 52.114 52.037 0.181 0.000 0.801 1122 A CB 0.918 20.029 19.000 0.185 0.000 1.234 1122 A HN 1.345 nan 8.150 nan 0.000 0.469 1123 D N -0.852 119.689 120.400 0.235 0.000 2.685 1123 D HA 0.622 5.261 4.640 -0.000 0.000 0.236 1123 D C -0.104 176.345 176.300 0.249 0.000 1.233 1123 D CA 0.296 54.418 54.000 0.204 0.000 0.760 1123 D CB 0.554 41.464 40.800 0.183 0.000 1.410 1123 D HN 1.837 nan 8.370 nan 0.000 0.439 1124 G N 0.434 109.359 108.800 0.207 0.000 2.396 1124 G HA2 0.013 3.973 3.960 -0.000 0.000 0.254 1124 G HA3 0.013 3.973 3.960 -0.000 0.000 0.254 1124 G C -1.228 173.806 174.900 0.223 0.000 1.248 1124 G CA -0.378 44.858 45.100 0.227 0.000 1.033 1124 G HN 0.654 nan 8.290 nan 0.000 0.502 1125 D N 0.646 121.200 120.400 0.256 0.000 3.032 1125 D HA 0.387 5.026 4.640 -0.000 0.000 0.241 1125 D C -0.509 175.920 176.300 0.215 0.000 1.196 1125 D CA 0.602 54.713 54.000 0.186 0.000 0.927 1125 D CB -0.049 40.828 40.800 0.129 0.000 1.129 1125 D HN 0.252 nan 8.370 nan 0.000 0.458 1126 F N 1.581 121.487 119.950 -0.073 0.000 2.659 1126 F HA 0.252 4.779 4.527 -0.000 0.000 0.342 1126 F C -0.439 175.261 175.800 -0.167 0.000 1.168 1126 F CA -1.425 56.401 58.000 -0.290 0.000 1.003 1126 F CB 1.373 39.949 39.000 -0.707 0.000 1.267 1126 F HN -0.352 nan 8.300 nan 0.000 0.463 1127 K N 7.282 127.442 120.400 -0.401 0.000 2.250 1127 K HA 0.419 4.739 4.320 -0.000 0.000 0.280 1127 K C -0.438 175.825 176.600 -0.562 0.000 1.098 1127 K CA -0.168 55.906 56.287 -0.354 0.000 0.916 1127 K CB -0.081 32.295 32.500 -0.206 0.000 1.209 1127 K HN 0.648 nan 8.250 nan 0.000 0.461 1128 I N 5.361 125.628 120.570 -0.506 0.000 2.668 1128 I HA -0.076 4.093 4.170 -0.000 0.000 0.285 1128 I C 1.032 176.979 176.117 -0.283 0.000 1.168 1128 I CA 0.155 61.180 61.300 -0.457 0.000 1.424 1128 I CB 0.624 38.470 38.000 -0.255 0.000 1.377 1128 I HN 0.554 nan 8.210 nan 0.000 0.560 1129 K N 5.018 125.262 120.400 -0.259 0.000 2.335 1129 K HA 0.201 4.520 4.320 -0.000 0.000 0.195 1129 K C -0.008 176.525 176.600 -0.112 0.000 1.058 1129 K CA 0.437 56.629 56.287 -0.159 0.000 0.988 1129 K CB 0.145 32.560 32.500 -0.141 0.000 0.880 1129 K HN 0.842 nan 8.250 nan 0.000 0.513 1130 C N -2.218 117.012 119.300 -0.116 0.000 3.292 1130 C HA 0.688 5.147 4.460 -0.000 0.000 0.368 1130 C C -0.888 174.037 174.990 -0.108 0.000 1.141 1130 C CA -1.162 57.803 59.018 -0.088 0.000 1.194 1130 C CB 0.857 28.556 27.740 -0.068 0.000 1.533 1130 C HN -0.110 nan 8.230 nan 0.000 0.532 1131 V N 1.686 121.526 119.914 -0.122 0.000 2.709 1131 V HA 0.935 5.054 4.120 -0.000 0.000 0.308 1131 V C 0.303 176.201 176.094 -0.326 0.000 1.062 1131 V CA 0.229 62.384 62.300 -0.243 0.000 0.901 1131 V CB 1.761 33.433 31.823 -0.250 0.000 1.003 1131 V HN 1.631 nan 8.190 nan 0.000 0.425 1132 A N 3.963 126.501 122.820 -0.471 0.000 2.414 1132 A HA 0.983 5.302 4.320 -0.000 0.000 0.306 1132 A C -1.440 175.798 177.584 -0.576 0.000 1.054 1132 A CA -0.386 51.432 52.037 -0.365 0.000 0.724 1132 A CB 1.285 20.198 19.000 -0.145 0.000 1.267 1132 A HN 0.591 nan 8.150 nan 0.000 0.418 1133 F N 0.854 120.805 119.950 0.002 0.000 2.561 1133 F HA 0.691 5.218 4.527 -0.000 0.000 0.321 1133 F C 0.185 175.990 175.800 0.009 0.000 1.065 1133 F CA -0.374 57.631 58.000 0.007 0.000 0.934 1133 F CB 2.233 41.238 39.000 0.008 0.000 1.215 1133 F HN 0.544 nan 8.300 nan 0.000 0.471 1134 D N 0.000 120.514 120.400 0.190 0.000 6.856 1134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1134 D CA 0.000 54.067 54.000 0.112 0.000 0.868 1134 D CB 0.000 40.837 40.800 0.061 0.000 0.688 1134 D HN 0.000 nan 8.370 nan 0.000 0.683