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 1w6q_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ACGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN HLNLEAINYM 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 0.000 177.613 177.584 0.048 0.000 1.274 1001 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1001 A CB 0.000 19.029 19.000 0.048 0.000 0.831 1002 C N -1.101 118.232 119.300 0.055 0.000 4.197 1002 C HA 0.782 5.242 4.460 -0.001 0.000 0.295 1002 C C 1.418 176.439 174.990 0.052 0.000 4.338 1002 C CA -0.195 58.861 59.018 0.064 0.000 1.690 1002 C CB 0.472 28.265 27.740 0.088 0.000 5.072 1002 C HN 1.007 nan 8.230 nan 0.000 0.532 1003 G N -0.079 108.758 108.800 0.063 0.000 2.525 1003 G HA2 0.501 4.460 3.960 -0.001 0.000 0.287 1003 G HA3 0.501 4.460 3.960 -0.001 0.000 0.287 1003 G C -0.678 174.240 174.900 0.030 0.000 1.350 1003 G CA -0.279 44.846 45.100 0.042 0.000 1.039 1003 G HN 0.660 nan 8.290 nan 0.000 0.513 1004 L N -0.161 121.068 121.223 0.009 0.000 2.578 1004 L HA 0.318 4.658 4.340 -0.001 0.000 0.279 1004 L C -0.146 176.721 176.870 -0.004 0.000 1.227 1004 L CA 0.406 55.247 54.840 0.002 0.000 0.900 1004 L CB 0.539 42.591 42.059 -0.012 0.000 1.144 1004 L HN 0.097 nan 8.230 nan 0.000 0.496 1005 V N 5.516 125.427 119.914 -0.006 0.000 2.487 1005 V HA 0.842 4.962 4.120 -0.001 0.000 0.298 1005 V C 0.006 176.080 176.094 -0.033 0.000 1.028 1005 V CA -0.134 62.139 62.300 -0.045 0.000 0.860 1005 V CB 1.209 33.055 31.823 0.039 0.000 0.991 1005 V HN 1.047 nan 8.190 nan 0.000 0.427 1006 A N 3.758 126.518 122.820 -0.100 0.000 2.374 1006 A HA 0.922 5.242 4.320 -0.001 0.000 0.305 1006 A C -0.210 177.373 177.584 -0.001 0.000 1.053 1006 A CA -0.341 51.688 52.037 -0.013 0.000 0.726 1006 A CB 1.860 20.886 19.000 0.044 0.000 1.229 1006 A HN 1.013 nan 8.150 nan 0.000 0.431 1007 S N 1.166 116.907 115.700 0.069 0.000 2.677 1007 S HA 0.666 5.136 4.470 -0.001 0.000 0.304 1007 S C 0.171 174.796 174.600 0.042 0.000 1.108 1007 S CA -0.245 58.026 58.200 0.117 0.000 0.944 1007 S CB 0.923 64.222 63.200 0.165 0.000 1.127 1007 S HN 0.978 nan 8.310 nan 0.000 0.511 1008 N N -0.473 118.249 118.700 0.036 0.000 2.782 1008 N HA -0.138 4.602 4.740 -0.001 0.000 0.251 1008 N C 0.708 176.171 175.510 -0.078 0.000 1.101 1008 N CA 0.710 53.752 53.050 -0.013 0.000 0.764 1008 N CB -1.518 36.956 38.487 -0.021 0.000 1.122 1008 N HN 0.579 nan 8.380 nan 0.000 0.561 1009 L N 0.058 121.234 121.223 -0.077 0.000 2.127 1009 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 1009 L C 1.275 178.041 176.870 -0.173 0.000 1.089 1009 L CA 1.329 56.052 54.840 -0.195 0.000 0.757 1009 L CB -0.465 41.563 42.059 -0.051 0.000 0.899 1009 L HN 0.404 nan 8.230 nan 0.000 0.434 1010 N N 0.151 118.818 118.700 -0.056 0.000 2.716 1010 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 1010 N C -0.358 175.169 175.510 0.029 0.000 1.033 1010 N CA 0.267 53.309 53.050 -0.013 0.000 0.727 1010 N CB -1.124 37.340 38.487 -0.038 0.000 0.950 1010 N HN 0.192 nan 8.380 nan 0.000 0.541 1011 L N 0.333 121.607 121.223 0.086 0.000 2.367 1011 L HA 0.353 4.693 4.340 -0.001 0.000 0.275 1011 L C 0.445 177.483 176.870 0.280 0.000 1.129 1011 L CA 0.340 55.289 54.840 0.181 0.000 0.839 1011 L CB 0.551 42.759 42.059 0.247 0.000 1.133 1011 L HN 0.140 nan 8.230 nan 0.000 0.453 1012 K N 4.965 125.497 120.400 0.221 0.000 2.258 1012 K HA 0.563 4.882 4.320 -0.001 0.000 0.236 1012 K C -2.463 174.091 176.600 -0.077 0.000 1.008 1012 K CA -1.878 54.513 56.287 0.174 0.000 0.869 1012 K CB 0.825 33.367 32.500 0.069 0.000 1.171 1012 K HN 0.375 nan 8.250 nan 0.000 0.447 1013 P HA -0.121 nan 4.420 nan 0.000 0.263 1013 P C 0.538 177.595 177.300 -0.405 0.000 1.175 1013 P CA 1.366 63.970 63.100 -0.826 0.000 0.761 1013 P CB 0.379 31.779 31.700 -0.501 0.000 0.794 1014 G N 1.852 110.422 108.800 -0.383 0.000 2.396 1014 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.242 1014 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.242 1014 G C 0.363 175.215 174.900 -0.081 0.000 1.069 1014 G CA -0.015 44.982 45.100 -0.171 0.000 0.633 1014 G HN 0.554 nan 8.290 nan 0.000 0.517 1018 R N 4.074 124.545 120.500 -0.049 0.000 2.445 1018 R HA 0.891 5.230 4.340 -0.001 0.000 0.308 1018 R C -1.330 174.933 176.300 -0.063 0.000 0.961 1018 R CA -0.954 55.121 56.100 -0.041 0.000 0.862 1018 R CB 2.410 32.684 30.300 -0.044 0.000 1.144 1018 R HN 0.392 nan 8.270 nan 0.000 0.447 1019 V N 3.446 123.362 119.914 0.003 0.000 2.531 1019 V HA 0.442 4.562 4.120 -0.001 0.000 0.301 1019 V C -0.241 175.917 176.094 0.107 0.000 1.034 1019 V CA -0.836 61.489 62.300 0.042 0.000 0.865 1019 V CB 2.019 33.908 31.823 0.110 0.000 0.995 1019 V HN 0.649 nan 8.190 nan 0.000 0.424 1020 R N 2.374 122.910 120.500 0.061 0.000 2.494 1020 R HA 0.774 5.113 4.340 -0.001 0.000 0.305 1020 R C -0.196 176.090 176.300 -0.025 0.000 0.959 1020 R CA -0.192 55.950 56.100 0.069 0.000 0.864 1020 R CB 1.962 32.266 30.300 0.007 0.000 1.159 1020 R HN 0.953 nan 8.270 nan 0.000 0.446 1021 G N 1.979 110.764 108.800 -0.026 0.000 2.708 1021 G HA2 0.323 4.282 3.960 -0.001 0.000 0.289 1021 G HA3 0.323 4.282 3.960 -0.001 0.000 0.289 1021 G C -1.529 173.160 174.900 -0.351 0.000 1.416 1021 G CA -0.656 44.080 45.100 -0.608 0.000 0.829 1021 G HN 0.539 nan 8.290 nan 0.000 0.480 1022 E N -0.006 119.905 120.200 -0.481 0.000 2.133 1022 E HA 0.440 4.789 4.350 -0.001 0.000 0.274 1022 E C -0.636 175.880 176.600 -0.140 0.000 0.930 1022 E CA -0.664 55.620 56.400 -0.193 0.000 0.770 1022 E CB 2.647 32.251 29.700 -0.160 0.000 1.104 1022 E HN 0.191 nan 8.360 nan 0.000 0.403 1023 V N 2.664 122.596 119.914 0.030 0.000 2.488 1023 V HA 0.235 4.355 4.120 -0.001 0.000 0.277 1023 V C 0.677 176.757 176.094 -0.023 0.000 1.046 1023 V CA -0.570 61.761 62.300 0.051 0.000 0.986 1023 V CB 0.888 32.791 31.823 0.134 0.000 0.989 1023 V HN 0.816 nan 8.190 nan 0.000 0.475 1024 A N 8.445 131.236 122.820 -0.049 0.000 2.507 1024 A HA 0.270 4.590 4.320 -0.001 0.000 0.235 1024 A C -0.548 176.984 177.584 -0.088 0.000 1.070 1024 A CA -0.530 51.468 52.037 -0.063 0.000 0.768 1024 A CB -0.176 18.792 19.000 -0.052 0.000 1.011 1024 A HN 0.749 nan 8.150 nan 0.000 0.502 1025 P HA -0.111 nan 4.420 nan 0.000 0.223 1025 P C 0.168 177.422 177.300 -0.078 0.000 1.151 1025 P CA 1.500 64.566 63.100 -0.057 0.000 0.787 1025 P CB 0.025 31.705 31.700 -0.033 0.000 0.788 1026 D N -0.831 119.519 120.400 -0.084 0.000 2.559 1026 D HA 0.204 4.843 4.640 -0.001 0.000 0.234 1026 D C 0.206 176.428 176.300 -0.129 0.000 1.226 1026 D CA -0.911 53.039 54.000 -0.083 0.000 0.830 1026 D CB -0.694 40.078 40.800 -0.047 0.000 1.028 1026 D HN -0.042 nan 8.370 nan 0.000 0.492 1027 A N 0.893 123.567 122.820 -0.244 0.000 2.553 1027 A HA -0.014 4.305 4.320 -0.001 0.000 0.258 1027 A C 1.241 178.615 177.584 -0.350 0.000 1.069 1027 A CA 0.169 51.974 52.037 -0.388 0.000 0.767 1027 A CB 0.206 18.721 19.000 -0.810 0.000 0.997 1027 A HN 0.220 nan 8.150 nan 0.000 0.512 1028 K N 0.777 121.147 120.400 -0.050 0.000 2.308 1028 K HA 0.115 4.435 4.320 -0.001 0.000 0.197 1028 K C 0.298 177.096 176.600 0.330 0.000 1.049 1028 K CA 1.148 57.501 56.287 0.110 0.000 0.991 1028 K CB 0.119 32.665 32.500 0.076 0.000 0.836 1028 K HN 1.019 nan 8.250 nan 0.000 0.500 1029 S N -0.562 115.348 115.700 0.351 0.000 2.686 1029 S HA 0.409 4.878 4.470 -0.001 0.000 0.273 1029 S C -1.437 173.370 174.600 0.345 0.000 1.060 1029 S CA -1.224 57.205 58.200 0.381 0.000 0.845 1029 S CB 0.527 63.806 63.200 0.132 0.000 1.086 1029 S HN 0.158 nan 8.310 nan 0.000 0.461 1030 F N -0.796 119.203 119.950 0.082 0.000 2.668 1030 F HA 0.925 5.451 4.527 -0.001 0.000 0.309 1030 F C -1.914 173.816 175.800 -0.116 0.000 1.117 1030 F CA -1.122 56.892 58.000 0.023 0.000 0.951 1030 F CB 1.052 40.096 39.000 0.073 0.000 1.323 1030 F HN 0.588 nan 8.300 nan 0.000 0.451 1031 V N 2.837 122.885 119.914 0.222 0.000 2.789 1031 V HA 0.569 4.689 4.120 -0.001 0.000 0.311 1031 V C -1.033 175.188 176.094 0.212 0.000 1.073 1031 V CA -0.802 61.520 62.300 0.037 0.000 0.921 1031 V CB 2.081 33.956 31.823 0.087 0.000 1.009 1031 V HN 0.872 nan 8.190 nan 0.000 0.426 1032 L N 4.065 125.371 121.223 0.139 0.000 2.404 1032 L HA 0.581 4.920 4.340 -0.001 0.000 0.272 1032 L C -0.922 176.047 176.870 0.165 0.000 0.980 1032 L CA -0.412 54.542 54.840 0.190 0.000 0.836 1032 L CB 1.827 44.009 42.059 0.206 0.000 1.238 1032 L HN 0.614 nan 8.230 nan 0.000 0.408 1033 N N 5.366 124.171 118.700 0.176 0.000 2.400 1033 N HA 0.661 5.401 4.740 -0.001 0.000 0.288 1033 N C -1.126 174.476 175.510 0.154 0.000 1.024 1033 N CA -0.303 52.885 53.050 0.231 0.000 0.894 1033 N CB 2.508 41.192 38.487 0.328 0.000 1.173 1033 N HN 0.421 nan 8.380 nan 0.000 0.487 1034 L N 0.894 122.226 121.223 0.181 0.000 2.408 1034 L HA 0.837 5.177 4.340 -0.001 0.000 0.268 1034 L C 0.681 177.654 176.870 0.171 0.000 0.986 1034 L CA -0.642 54.284 54.840 0.143 0.000 0.820 1034 L CB 2.146 44.254 42.059 0.083 0.000 1.303 1034 L HN 0.673 nan 8.230 nan 0.000 0.411 1035 G N 1.407 110.320 108.800 0.189 0.000 2.392 1035 G HA2 0.080 4.039 3.960 -0.001 0.000 0.260 1035 G HA3 0.080 4.039 3.960 -0.001 0.000 0.260 1035 G C -0.389 174.568 174.900 0.095 0.000 1.226 1035 G CA -0.183 44.982 45.100 0.108 0.000 0.913 1035 G HN 0.493 nan 8.290 nan 0.000 0.483 1036 K N -0.223 120.188 120.400 0.018 0.000 2.067 1036 K HA 0.183 4.502 4.320 -0.001 0.000 0.203 1036 K C 0.358 176.924 176.600 -0.056 0.000 1.048 1036 K CA 2.048 58.329 56.287 -0.010 0.000 0.954 1036 K CB -0.000 32.474 32.500 -0.043 0.000 0.737 1036 K HN 0.646 nan 8.250 nan 0.000 0.444 1037 D N -2.619 117.645 120.400 -0.227 0.000 2.768 1037 D HA -0.031 4.609 4.640 -0.001 0.000 0.327 1037 D C 0.372 176.125 176.300 -0.912 0.000 1.302 1037 D CA -0.205 53.424 54.000 -0.618 0.000 0.897 1037 D CB 0.654 41.236 40.800 -0.363 0.000 1.420 1037 D HN -0.079 nan 8.370 nan 0.000 0.494 1038 S N -0.926 114.110 115.700 -1.106 0.000 2.465 1038 S HA -0.162 4.308 4.470 -0.001 0.000 0.241 1038 S C 0.715 175.118 174.600 -0.328 0.000 1.000 1038 S CA 0.919 58.738 58.200 -0.635 0.000 0.964 1038 S CB -0.635 62.363 63.200 -0.337 0.000 0.763 1038 S HN 0.485 nan 8.310 nan 0.000 0.512 1039 N N 1.588 120.103 118.700 -0.308 0.000 2.254 1039 N HA 0.151 4.890 4.740 -0.001 0.000 0.190 1039 N C -0.630 174.738 175.510 -0.238 0.000 1.107 1039 N CA 0.094 52.987 53.050 -0.262 0.000 0.869 1039 N CB 0.153 38.517 38.487 -0.205 0.000 0.983 1039 N HN 0.445 nan 8.380 nan 0.000 0.487 1040 N N 1.224 119.802 118.700 -0.203 0.000 2.664 1040 N HA 0.284 5.024 4.740 -0.001 0.000 0.257 1040 N C -1.069 174.400 175.510 -0.068 0.000 1.108 1040 N CA -0.111 52.862 53.050 -0.128 0.000 0.822 1040 N CB 1.761 40.187 38.487 -0.102 0.000 1.199 1040 N HN 0.001 nan 8.380 nan 0.000 0.529 1041 L N 1.391 122.592 121.223 -0.037 0.000 2.305 1041 L HA 0.384 4.724 4.340 -0.001 0.000 0.284 1041 L C 1.718 178.668 176.870 0.133 0.000 1.013 1041 L CA -0.880 54.002 54.840 0.071 0.000 0.819 1041 L CB 1.421 43.542 42.059 0.103 0.000 1.227 1041 L HN 0.530 nan 8.230 nan 0.000 0.417 1042 C N 1.638 121.016 119.300 0.129 0.000 2.514 1042 C HA 0.351 4.810 4.460 -0.001 0.000 0.271 1042 C C 0.365 175.537 174.990 0.303 0.000 1.399 1042 C CA -0.229 58.898 59.018 0.182 0.000 1.765 1042 C CB -0.669 27.097 27.740 0.043 0.000 1.893 1042 C HN 0.650 nan 8.230 nan 0.000 0.531 1043 L N 0.496 121.854 121.223 0.225 0.000 2.562 1043 L HA 0.520 4.859 4.340 -0.001 0.000 0.266 1043 L C -1.261 175.731 176.870 0.202 0.000 0.949 1043 L CA -0.522 54.426 54.840 0.180 0.000 0.879 1043 L CB 1.195 43.337 42.059 0.139 0.000 1.278 1043 L HN 0.394 nan 8.230 nan 0.000 0.404 1044 H N 4.860 123.958 119.070 0.047 0.000 2.718 1044 H HA 0.449 5.004 4.556 -0.001 0.000 0.295 1044 H C -1.874 173.433 175.328 -0.035 0.000 1.051 1044 H CA -0.494 55.612 56.048 0.097 0.000 1.260 1044 H CB 0.676 30.583 29.762 0.242 0.000 1.403 1044 H HN 0.502 nan 8.280 nan 0.000 0.488 1045 F N 5.349 125.055 119.950 -0.406 0.000 2.371 1045 F HA 0.297 4.824 4.527 -0.001 0.000 0.363 1045 F C -0.311 175.071 175.800 -0.697 0.000 1.122 1045 F CA -0.447 57.259 58.000 -0.490 0.000 1.129 1045 F CB 0.411 39.230 39.000 -0.301 0.000 1.173 1045 F HN 0.707 nan 8.300 nan 0.000 0.489 1046 N N 7.788 125.794 118.700 -1.157 0.000 2.841 1046 N HA 0.338 5.078 4.740 -0.001 0.000 0.257 1046 N C -2.935 171.934 175.510 -1.068 0.000 1.396 1046 N CA -1.828 50.589 53.050 -1.055 0.000 0.823 1046 N CB 0.997 38.973 38.487 -0.851 0.000 1.162 1046 N HN 0.203 nan 8.380 nan 0.000 0.503 1047 P HA 0.114 nan 4.420 nan 0.000 0.271 1047 P C -0.999 175.902 177.300 -0.666 0.000 1.226 1047 P CA 0.209 62.655 63.100 -1.091 0.000 0.765 1047 P CB 0.524 31.239 31.700 -1.642 0.000 0.835 1048 R N 3.393 123.680 120.500 -0.355 0.000 2.288 1048 R HA 0.335 4.675 4.340 -0.001 0.000 0.326 1048 R C 0.387 176.496 176.300 -0.317 0.000 0.959 1048 R CA -0.384 55.573 56.100 -0.239 0.000 0.834 1048 R CB 0.463 30.622 30.300 -0.235 0.000 1.157 1048 R HN 0.411 nan 8.270 nan 0.000 0.470 1049 F N 0.617 120.525 119.950 -0.071 0.000 2.128 1049 F HA -0.013 4.513 4.527 -0.001 0.000 0.295 1049 F C 1.382 177.062 175.800 -0.199 0.000 1.100 1049 F CA 0.753 58.647 58.000 -0.176 0.000 1.260 1049 F CB 0.221 39.259 39.000 0.064 0.000 1.009 1049 F HN 0.393 nan 8.300 nan 0.000 0.476 1050 N N 0.030 118.809 118.700 0.131 0.000 2.805 1050 N HA 0.342 5.081 4.740 -0.001 0.000 0.216 1050 N C -1.715 173.836 175.510 0.069 0.000 1.447 1050 N CA 0.211 53.288 53.050 0.045 0.000 0.785 1050 N CB 0.512 39.026 38.487 0.044 0.000 1.458 1050 N HN 0.083 nan 8.380 nan 0.000 0.547 1051 A N 1.465 124.337 122.820 0.087 0.000 2.414 1051 A HA 0.814 5.134 4.320 -0.001 0.000 0.306 1051 A C -0.358 177.399 177.584 0.289 0.000 1.054 1051 A CA -0.038 52.113 52.037 0.190 0.000 0.724 1051 A CB 0.865 20.036 19.000 0.285 0.000 1.267 1051 A HN 0.689 nan 8.150 nan 0.000 0.418 1052 H N -0.100 118.943 119.070 -0.046 0.000 1.452 1052 H HA -0.230 4.325 4.556 -0.001 0.000 0.090 1052 H C 1.473 176.766 175.328 -0.059 0.000 2.539 1052 H CA 1.408 57.423 56.048 -0.056 0.000 1.901 1052 H CB -1.005 28.713 29.762 -0.074 0.000 2.257 1052 H HN 1.265 nan 8.280 nan 0.000 0.961 1053 G N 0.046 108.898 108.800 0.086 0.000 2.956 1053 G HA2 0.045 4.005 3.960 -0.001 0.000 0.207 1053 G HA3 0.045 4.005 3.960 -0.001 0.000 0.207 1053 G C -0.450 174.439 174.900 -0.019 0.000 1.162 1053 G CA 0.669 45.776 45.100 0.011 0.000 0.796 1053 G HN 0.441 nan 8.290 nan 0.000 0.527 1054 D N 0.407 120.794 120.400 -0.021 0.000 2.175 1054 D HA 0.595 5.235 4.640 -0.001 0.000 0.248 1054 D C -0.225 176.008 176.300 -0.112 0.000 1.047 1054 D CA -0.012 53.935 54.000 -0.088 0.000 0.883 1054 D CB 1.882 42.600 40.800 -0.138 0.000 1.180 1054 D HN 0.096 nan 8.370 nan 0.000 0.438 1055 A N 2.426 125.145 122.820 -0.167 0.000 2.353 1055 A HA 0.437 4.757 4.320 -0.001 0.000 0.299 1055 A C 0.107 177.454 177.584 -0.395 0.000 1.089 1055 A CA -0.656 51.252 52.037 -0.215 0.000 0.736 1055 A CB 0.552 19.467 19.000 -0.141 0.000 1.195 1055 A HN 0.572 nan 8.150 nan 0.000 0.447 1056 N N 0.533 118.802 118.700 -0.718 0.000 2.725 1056 N HA -0.145 4.595 4.740 -0.001 0.000 0.251 1056 N C -0.284 174.589 175.510 -1.062 0.000 1.031 1056 N CA 1.765 53.923 53.050 -1.486 0.000 0.720 1056 N CB -0.568 37.414 38.487 -0.841 0.000 0.930 1056 N HN 0.986 nan 8.380 nan 0.000 0.543 1057 T N -0.173 113.960 114.554 -0.701 0.000 2.952 1057 T HA 0.620 4.969 4.350 -0.001 0.000 0.305 1057 T C -0.250 174.366 174.700 -0.140 0.000 1.064 1057 T CA -0.626 61.340 62.100 -0.223 0.000 1.008 1057 T CB 1.290 70.028 68.868 -0.216 0.000 1.078 1057 T HN 0.147 nan 8.240 nan 0.000 0.459 1058 I N 4.354 124.830 120.570 -0.156 0.000 2.331 1058 I HA 0.474 4.643 4.170 -0.001 0.000 0.292 1058 I C -0.314 175.548 176.117 -0.426 0.000 0.998 1058 I CA -0.916 60.122 61.300 -0.437 0.000 1.267 1058 I CB 1.688 39.294 38.000 -0.657 0.000 1.386 1058 I HN 0.305 nan 8.210 nan 0.000 0.476 1059 V N 6.056 125.662 119.914 -0.515 0.000 2.417 1059 V HA 0.383 4.503 4.120 -0.001 0.000 0.291 1059 V C -0.287 175.524 176.094 -0.472 0.000 1.024 1059 V CA -0.378 61.678 62.300 -0.405 0.000 0.861 1059 V CB 1.676 33.277 31.823 -0.370 0.000 0.985 1059 V HN 0.834 nan 8.190 nan 0.000 0.436 1060 C N 4.447 123.536 119.300 -0.352 0.000 2.707 1060 C HA 0.718 5.177 4.460 -0.001 0.000 0.313 1060 C C 0.163 174.929 174.990 -0.373 0.000 1.209 1060 C CA -0.725 58.019 59.018 -0.458 0.000 1.635 1060 C CB 1.369 28.757 27.740 -0.585 0.000 2.206 1060 C HN 1.064 nan 8.230 nan 0.000 0.485 1061 N N -0.666 117.808 118.700 -0.377 0.000 3.179 1061 N HA 0.603 5.343 4.740 -0.001 0.000 0.250 1061 N C -1.252 174.417 175.510 0.264 0.000 1.507 1061 N CA -0.231 52.857 53.050 0.063 0.000 0.883 1061 N CB 1.801 40.362 38.487 0.124 0.000 1.435 1061 N HN 0.832 nan 8.380 nan 0.000 0.532 1062 S N 0.059 116.073 115.700 0.523 0.000 2.709 1062 S HA 0.614 5.084 4.470 -0.001 0.000 0.302 1062 S C -1.254 173.531 174.600 0.308 0.000 1.127 1062 S CA -0.726 57.750 58.200 0.460 0.000 0.905 1062 S CB 2.306 65.805 63.200 0.500 0.000 1.151 1062 S HN 0.553 nan 8.310 nan 0.000 0.510 1063 K N 0.360 120.796 120.400 0.061 0.000 2.565 1063 K HA 0.353 4.673 4.320 -0.001 0.000 0.249 1063 K C -2.357 174.159 176.600 -0.140 0.000 0.958 1063 K CA -0.307 55.845 56.287 -0.225 0.000 0.806 1063 K CB 1.545 33.662 32.500 -0.637 0.000 1.194 1063 K HN 0.717 nan 8.250 nan 0.000 0.434 1064 D N 2.617 122.944 120.400 -0.122 0.000 2.425 1064 D HA 0.299 4.938 4.640 -0.001 0.000 0.240 1064 D C 0.454 176.689 176.300 -0.108 0.000 1.080 1064 D CA 0.421 54.372 54.000 -0.082 0.000 0.836 1064 D CB 1.417 42.197 40.800 -0.034 0.000 1.125 1064 D HN 0.806 nan 8.370 nan 0.000 0.525 1065 G N 2.811 111.544 108.800 -0.111 0.000 2.321 1065 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.287 1065 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.287 1065 G C 1.088 175.904 174.900 -0.140 0.000 1.018 1065 G CA 0.798 45.833 45.100 -0.108 0.000 0.855 1065 G HN 1.440 nan 8.290 nan 0.000 0.507 1066 G N -2.199 106.476 108.800 -0.209 0.000 2.217 1066 G HA2 0.186 4.145 3.960 -0.001 0.000 0.246 1066 G HA3 0.186 4.145 3.960 -0.001 0.000 0.246 1066 G C 0.683 175.393 174.900 -0.315 0.000 0.990 1066 G CA 1.173 46.113 45.100 -0.266 0.000 0.627 1066 G HN 2.313 nan 8.290 nan 0.000 0.522 1067 A N -0.103 122.578 122.820 -0.231 0.000 2.274 1067 A HA 0.618 4.937 4.320 -0.001 0.000 0.309 1067 A C 0.067 177.565 177.584 -0.144 0.000 1.226 1067 A CA -0.447 51.496 52.037 -0.157 0.000 0.853 1067 A CB 0.316 19.279 19.000 -0.062 0.000 1.146 1067 A HN 0.531 nan 8.150 nan 0.000 0.518 1068 W N 2.073 123.346 121.300 -0.045 0.000 2.181 1068 W HA 0.411 5.070 4.660 -0.001 0.000 0.335 1068 W C 1.099 177.595 176.519 -0.039 0.000 1.310 1068 W CA 0.702 58.017 57.345 -0.050 0.000 1.226 1068 W CB 0.961 30.381 29.460 -0.067 0.000 1.155 1068 W HN 0.928 nan 8.180 nan 0.000 0.565 1069 G N 0.819 109.798 108.800 0.298 0.000 2.574 1069 G HA2 0.385 4.344 3.960 -0.001 0.000 0.248 1069 G HA3 0.385 4.344 3.960 -0.001 0.000 0.248 1069 G C -0.815 174.152 174.900 0.112 0.000 1.422 1069 G CA -0.676 44.495 45.100 0.119 0.000 1.051 1069 G HN 0.281 nan 8.290 nan 0.000 0.560 1070 T N 1.332 115.915 114.554 0.048 0.000 2.806 1070 T HA 0.330 4.680 4.350 -0.001 0.000 0.290 1070 T C 0.028 174.802 174.700 0.123 0.000 0.966 1070 T CA -0.072 62.064 62.100 0.059 0.000 1.060 1070 T CB 1.085 69.973 68.868 0.033 0.000 0.927 1070 T HN 0.432 nan 8.240 nan 0.000 0.485 1071 E N 2.183 122.422 120.200 0.065 0.000 2.390 1071 E HA 0.206 4.556 4.350 -0.001 0.000 0.261 1071 E C -0.016 176.647 176.600 0.105 0.000 1.076 1071 E CA -0.344 56.088 56.400 0.054 0.000 0.905 1071 E CB 0.784 30.446 29.700 -0.063 0.000 0.984 1071 E HN 0.498 nan 8.360 nan 0.000 0.427 1072 Q N 1.863 121.738 119.800 0.125 0.000 2.356 1072 Q HA 0.353 4.693 4.340 -0.001 0.000 0.270 1072 Q C -1.185 174.830 176.000 0.025 0.000 1.058 1072 Q CA -0.695 55.196 55.803 0.148 0.000 0.802 1072 Q CB 1.333 30.282 28.738 0.352 0.000 1.303 1072 Q HN 0.374 nan 8.270 nan 0.000 0.444 1073 R N 2.145 122.652 120.500 0.012 0.000 2.562 1073 R HA 0.414 4.753 4.340 -0.001 0.000 0.298 1073 R C -0.796 175.498 176.300 -0.009 0.000 0.961 1073 R CA -0.829 55.245 56.100 -0.043 0.000 0.881 1073 R CB 1.644 31.911 30.300 -0.055 0.000 1.159 1073 R HN 0.555 nan 8.270 nan 0.000 0.450 1074 E N 0.701 120.875 120.200 -0.044 0.000 2.222 1074 E HA 0.330 4.680 4.350 -0.001 0.000 0.267 1074 E C 0.037 176.647 176.600 0.018 0.000 0.963 1074 E CA -0.342 56.068 56.400 0.017 0.000 0.837 1074 E CB 2.046 31.738 29.700 -0.014 0.000 1.183 1074 E HN 0.724 nan 8.360 nan 0.000 0.403 1075 A N 1.756 124.615 122.820 0.066 0.000 1.924 1075 A HA 0.036 4.355 4.320 -0.001 0.000 0.211 1075 A C 0.885 178.514 177.584 0.074 0.000 1.198 1075 A CA 0.517 52.586 52.037 0.053 0.000 0.657 1075 A CB -0.395 18.642 19.000 0.061 0.000 0.852 1075 A HN 0.381 nan 8.150 nan 0.000 0.454 1076 V N -2.906 117.078 119.914 0.117 0.000 2.655 1076 V HA 0.455 4.574 4.120 -0.001 0.000 0.300 1076 V C -0.181 175.950 176.094 0.062 0.000 1.044 1076 V CA 0.082 62.426 62.300 0.073 0.000 1.095 1076 V CB 0.248 32.121 31.823 0.084 0.000 0.952 1076 V HN 0.364 nan 8.190 nan 0.000 0.485 1077 F N 7.136 126.971 119.950 -0.192 0.000 2.769 1077 F HA 0.536 5.063 4.527 -0.001 0.000 0.358 1077 F C -1.980 173.665 175.800 -0.257 0.000 1.285 1077 F CA -1.906 55.980 58.000 -0.191 0.000 1.199 1077 F CB 1.814 40.718 39.000 -0.161 0.000 1.558 1077 F HN 0.526 nan 8.300 nan 0.000 0.583 1078 P HA 0.143 nan 4.420 nan 0.000 0.237 1078 P C -1.083 175.666 177.300 -0.919 0.000 1.723 1078 P CA 0.461 63.120 63.100 -0.735 0.000 0.882 1078 P CB -0.487 30.679 31.700 -0.890 0.000 1.810 1079 F N -0.350 119.384 119.950 -0.359 0.000 2.588 1079 F HA 0.571 5.098 4.527 -0.001 0.000 0.314 1079 F C 0.299 176.246 175.800 0.246 0.000 1.069 1079 F CA -0.832 57.076 58.000 -0.153 0.000 0.931 1079 F CB 2.381 41.084 39.000 -0.494 0.000 1.260 1079 F HN -0.129 nan 8.300 nan 0.000 0.465 1080 Q N 2.346 122.510 119.800 0.606 0.000 2.345 1080 Q HA 0.506 4.845 4.340 -0.001 0.000 0.275 1080 Q C -2.921 173.299 176.000 0.367 0.000 1.063 1080 Q CA -2.271 53.830 55.803 0.497 0.000 0.819 1080 Q CB 3.105 32.009 28.738 0.277 0.000 1.356 1080 Q HN 0.202 nan 8.270 nan 0.000 0.418 1081 P HA 0.112 nan 4.420 nan 0.000 0.269 1081 P C -0.359 176.947 177.300 0.010 0.000 1.215 1081 P CA 0.773 63.828 63.100 -0.075 0.000 0.780 1081 P CB 0.527 32.145 31.700 -0.136 0.000 0.898 1082 G N 0.838 109.623 108.800 -0.025 0.000 2.393 1082 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.299 1082 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.299 1082 G C -0.012 174.910 174.900 0.035 0.000 0.990 1082 G CA 0.524 45.623 45.100 -0.000 0.000 1.118 1082 G HN 0.808 nan 8.290 nan 0.000 0.513 1083 S N -2.505 113.234 115.700 0.065 0.000 2.607 1083 S HA 0.717 5.186 4.470 -0.001 0.000 0.273 1083 S C -0.515 174.147 174.600 0.104 0.000 1.148 1083 S CA -0.573 57.681 58.200 0.089 0.000 0.833 1083 S CB 2.467 65.745 63.200 0.130 0.000 1.130 1083 S HN 1.025 nan 8.310 nan 0.000 0.470 1084 V N 1.637 121.607 119.914 0.093 0.000 2.488 1084 V HA 0.668 4.787 4.120 -0.001 0.000 0.277 1084 V C 0.629 176.826 176.094 0.171 0.000 1.046 1084 V CA 0.202 62.560 62.300 0.097 0.000 0.986 1084 V CB 0.414 32.270 31.823 0.055 0.000 0.989 1084 V HN 1.169 nan 8.190 nan 0.000 0.475 1085 A N 5.062 128.038 122.820 0.261 0.000 2.350 1085 A HA 0.831 5.151 4.320 -0.001 0.000 0.324 1085 A C -0.401 177.363 177.584 0.299 0.000 1.118 1085 A CA -0.696 51.543 52.037 0.337 0.000 0.783 1085 A CB 1.046 20.326 19.000 0.466 0.000 1.236 1085 A HN 0.822 nan 8.150 nan 0.000 0.457 1086 E N 0.499 120.839 120.200 0.234 0.000 2.234 1086 E HA 0.527 4.876 4.350 -0.001 0.000 0.266 1086 E C -1.077 175.616 176.600 0.155 0.000 0.877 1086 E CA -0.814 55.688 56.400 0.169 0.000 0.758 1086 E CB 2.393 32.153 29.700 0.099 0.000 1.170 1086 E HN 0.673 nan 8.360 nan 0.000 0.415 1087 V N -1.042 118.946 119.914 0.123 0.000 2.876 1087 V HA 0.685 4.805 4.120 -0.001 0.000 0.312 1087 V C -0.768 175.344 176.094 0.029 0.000 1.085 1087 V CA -0.794 61.550 62.300 0.073 0.000 0.945 1087 V CB 1.597 33.437 31.823 0.028 0.000 1.017 1087 V HN 0.810 nan 8.190 nan 0.000 0.428 1088 C N 4.988 124.294 119.300 0.010 0.000 2.322 1088 C HA 0.760 5.220 4.460 -0.001 0.000 0.324 1088 C C -0.079 174.916 174.990 0.008 0.000 1.249 1088 C CA -0.452 58.571 59.018 0.009 0.000 1.453 1088 C CB -0.253 27.491 27.740 0.006 0.000 2.145 1088 C HN 0.823 nan 8.230 nan 0.000 0.466 1089 I N 2.568 123.154 120.570 0.027 0.000 2.474 1089 I HA 0.705 4.875 4.170 -0.001 0.000 0.294 1089 I C 0.286 176.470 176.117 0.112 0.000 1.005 1089 I CA 0.200 61.532 61.300 0.053 0.000 1.113 1089 I CB 2.113 40.138 38.000 0.042 0.000 1.289 1089 I HN 0.625 nan 8.210 nan 0.000 0.436 1090 T N 4.864 119.504 114.554 0.145 0.000 2.787 1090 T HA 0.800 5.150 4.350 -0.001 0.000 0.297 1090 T C -1.598 173.279 174.700 0.295 0.000 1.221 1090 T CA -0.427 61.784 62.100 0.185 0.000 1.006 1090 T CB 1.536 70.445 68.868 0.069 0.000 1.328 1090 T HN 0.471 nan 8.240 nan 0.000 0.509 1091 F N 0.441 120.419 119.950 0.046 0.000 2.741 1091 F HA 0.841 5.368 4.527 -0.000 0.000 0.313 1091 F C -1.656 174.164 175.800 0.034 0.000 1.153 1091 F CA -0.972 57.057 58.000 0.047 0.000 0.931 1091 F CB 0.853 39.891 39.000 0.063 0.000 1.335 1091 F HN 0.737 nan 8.300 nan 0.000 0.460 1092 D N -0.770 119.621 120.400 -0.014 0.000 2.838 1092 D HA 0.164 4.804 4.640 -0.001 0.000 0.334 1092 D C 0.449 176.797 176.300 0.080 0.000 1.315 1092 D CA -0.006 53.922 54.000 -0.119 0.000 0.917 1092 D CB 0.512 41.255 40.800 -0.095 0.000 1.435 1092 D HN 0.749 nan 8.370 nan 0.000 0.517 1093 Q N -0.485 119.335 119.800 0.034 0.000 2.197 1093 Q HA -0.157 4.182 4.340 -0.001 0.000 0.207 1093 Q C 1.453 177.479 176.000 0.044 0.000 0.984 1093 Q CA 2.111 57.949 55.803 0.057 0.000 0.869 1093 Q CB -0.345 28.407 28.738 0.024 0.000 0.906 1093 Q HN 0.454 nan 8.270 nan 0.000 0.426 1094 A N 0.891 123.726 122.820 0.025 0.000 1.862 1094 A HA 0.107 4.426 4.320 -0.001 0.000 0.211 1094 A C 0.778 178.353 177.584 -0.014 0.000 1.220 1094 A CA 0.827 52.862 52.037 -0.004 0.000 0.616 1094 A CB 0.133 19.128 19.000 -0.009 0.000 0.878 1094 A HN 0.414 nan 8.150 nan 0.000 0.453 1095 N N -1.865 116.854 118.700 0.032 0.000 2.774 1095 N HA 0.568 5.308 4.740 -0.001 0.000 0.264 1095 N C -1.852 173.750 175.510 0.153 0.000 1.415 1095 N CA -0.487 52.593 53.050 0.050 0.000 0.815 1095 N CB 1.167 39.679 38.487 0.040 0.000 1.514 1095 N HN 0.078 nan 8.380 nan 0.000 0.523 1096 L N 0.640 121.979 121.223 0.192 0.000 2.317 1096 L HA 0.503 4.843 4.340 -0.001 0.000 0.281 1096 L C 0.144 177.137 176.870 0.206 0.000 1.024 1096 L CA -0.096 54.895 54.840 0.251 0.000 0.810 1096 L CB 1.626 43.849 42.059 0.274 0.000 1.240 1096 L HN 0.440 nan 8.230 nan 0.000 0.427 1097 T N 2.213 116.867 114.554 0.166 0.000 2.792 1097 T HA 0.604 4.954 4.350 -0.001 0.000 0.280 1097 T C -0.675 174.079 174.700 0.090 0.000 0.990 1097 T CA -0.454 61.718 62.100 0.120 0.000 0.960 1097 T CB 1.546 70.457 68.868 0.073 0.000 0.939 1097 T HN 0.176 nan 8.240 nan 0.000 0.439 1098 V N 4.687 124.657 119.914 0.093 0.000 2.378 1098 V HA 0.458 4.577 4.120 -0.001 0.000 0.288 1098 V C -0.022 176.079 176.094 0.010 0.000 1.016 1098 V CA -0.835 61.484 62.300 0.033 0.000 0.840 1098 V CB 1.254 33.064 31.823 -0.021 0.000 0.994 1098 V HN 0.724 nan 8.190 nan 0.000 0.431 1099 K N 4.315 124.701 120.400 -0.022 0.000 2.208 1099 K HA 0.804 5.123 4.320 -0.001 0.000 0.247 1099 K C -1.431 175.156 176.600 -0.022 0.000 0.953 1099 K CA -0.870 55.382 56.287 -0.059 0.000 0.837 1099 K CB 2.311 34.782 32.500 -0.047 0.000 1.131 1099 K HN 0.301 nan 8.250 nan 0.000 0.431 1100 L N 2.367 123.568 121.223 -0.037 0.000 2.323 1100 L HA 0.381 4.721 4.340 -0.001 0.000 0.265 1100 L C -1.548 175.317 176.870 -0.008 0.000 1.012 1100 L CA -1.902 52.942 54.840 0.006 0.000 0.820 1100 L CB 1.386 43.452 42.059 0.012 0.000 1.334 1100 L HN 0.489 nan 8.230 nan 0.000 0.427 1101 P HA -0.141 nan 4.420 nan 0.000 0.217 1101 P C 0.384 177.671 177.300 -0.023 0.000 1.150 1101 P CA 1.290 64.387 63.100 -0.006 0.000 0.832 1101 P CB 0.163 31.869 31.700 0.010 0.000 0.787 1102 D N -0.427 119.972 120.400 -0.002 0.000 2.228 1102 D HA -0.122 4.518 4.640 -0.001 0.000 0.203 1102 D C 1.715 177.924 176.300 -0.152 0.000 0.988 1102 D CA 1.758 55.744 54.000 -0.025 0.000 0.864 1102 D CB -0.714 40.148 40.800 0.103 0.000 0.928 1102 D HN 0.395 nan 8.370 nan 0.000 0.469 1103 G N -0.560 108.146 108.800 -0.157 0.000 2.296 1103 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.188 1103 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.188 1103 G C -0.110 174.608 174.900 -0.302 0.000 1.000 1103 G CA -0.436 44.522 45.100 -0.238 0.000 0.672 1103 G HN 0.295 nan 8.290 nan 0.000 0.483 1104 Y N 1.964 122.138 120.300 -0.210 0.000 2.411 1104 Y HA 0.476 5.026 4.550 -0.000 0.000 0.333 1104 Y C 0.872 176.461 175.900 -0.518 0.000 1.186 1104 Y CA 0.719 58.607 58.100 -0.352 0.000 1.381 1104 Y CB 0.776 39.014 38.460 -0.370 0.000 1.273 1104 Y HN 0.447 nan 8.280 nan 0.000 0.546 1105 E N 2.236 122.134 120.200 -0.503 0.000 2.321 1105 E HA 0.518 4.868 4.350 -0.001 0.000 0.278 1105 E C -2.116 174.122 176.600 -0.603 0.000 0.902 1105 E CA -0.816 55.261 56.400 -0.538 0.000 0.758 1105 E CB 1.149 30.719 29.700 -0.217 0.000 1.213 1105 E HN 0.345 nan 8.360 nan 0.000 0.426 1106 F N 1.414 121.422 119.950 0.097 0.000 2.492 1106 F HA 0.558 5.084 4.527 -0.000 0.000 0.327 1106 F C 0.265 176.139 175.800 0.124 0.000 1.079 1106 F CA -0.917 57.160 58.000 0.127 0.000 0.967 1106 F CB 1.877 40.987 39.000 0.183 0.000 1.169 1106 F HN 0.253 nan 8.300 nan 0.000 0.472 1107 K N 2.049 122.634 120.400 0.309 0.000 2.345 1107 K HA 0.535 4.855 4.320 -0.001 0.000 0.255 1107 K C -1.840 174.952 176.600 0.320 0.000 0.934 1107 K CA -0.741 55.691 56.287 0.241 0.000 0.801 1107 K CB 2.489 35.072 32.500 0.139 0.000 1.137 1107 K HN 0.523 nan 8.250 nan 0.000 0.424 1108 F N 4.032 124.052 119.950 0.118 0.000 2.529 1108 F HA 0.401 4.928 4.527 -0.001 0.000 0.320 1108 F C -2.506 173.305 175.800 0.018 0.000 1.118 1108 F CA -2.531 55.527 58.000 0.097 0.000 0.915 1108 F CB 1.584 40.667 39.000 0.138 0.000 1.161 1108 F HN 0.320 nan 8.300 nan 0.000 0.445 1109 P HA -0.031 nan 4.420 nan 0.000 0.265 1109 P C -0.771 176.095 177.300 -0.723 0.000 1.187 1109 P CA 0.228 62.895 63.100 -0.723 0.000 0.766 1109 P CB 0.413 31.525 31.700 -0.981 0.000 0.820 1110 N N 2.615 121.109 118.700 -0.342 0.000 2.968 1110 N HA -0.021 4.719 4.740 -0.001 0.000 0.271 1110 N C 0.959 176.377 175.510 -0.153 0.000 1.174 1110 N CA 0.205 53.175 53.050 -0.132 0.000 1.096 1110 N CB -0.501 38.003 38.487 0.028 0.000 1.403 1110 N HN 0.362 nan 8.380 nan 0.000 0.522 1111 H N 1.496 120.538 119.070 -0.047 0.000 2.353 1111 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 1111 H C 1.094 176.428 175.328 0.011 0.000 1.090 1111 H CA 1.130 57.163 56.048 -0.025 0.000 1.327 1111 H CB 0.408 30.163 29.762 -0.011 0.000 1.383 1111 H HN 0.360 nan 8.280 nan 0.000 0.508 1112 L N 0.510 121.822 121.223 0.147 0.000 2.395 1112 L HA -0.036 4.303 4.340 -0.001 0.000 0.218 1112 L C 0.382 177.286 176.870 0.056 0.000 1.130 1112 L CA 0.578 55.468 54.840 0.084 0.000 0.826 1112 L CB -0.774 41.322 42.059 0.062 0.000 0.941 1112 L HN 0.220 nan 8.230 nan 0.000 0.451 1113 N N -0.996 117.739 118.700 0.058 0.000 2.721 1113 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 1113 N C -0.366 175.188 175.510 0.073 0.000 1.072 1113 N CA 0.120 53.210 53.050 0.068 0.000 0.710 1113 N CB -1.124 37.396 38.487 0.055 0.000 0.993 1113 N HN 0.036 nan 8.380 nan 0.000 0.547 1114 L N 0.666 121.914 121.223 0.042 0.000 2.467 1114 L HA 0.089 4.429 4.340 -0.001 0.000 0.270 1114 L C 1.449 178.394 176.870 0.124 0.000 1.205 1114 L CA 0.865 55.721 54.840 0.027 0.000 0.828 1114 L CB 0.513 42.535 42.059 -0.061 0.000 1.101 1114 L HN 0.172 nan 8.230 nan 0.000 0.479 1115 E N 1.192 121.481 120.200 0.148 0.000 2.558 1115 E HA 0.500 4.850 4.350 -0.001 0.000 0.205 1115 E C -0.692 176.108 176.600 0.333 0.000 1.006 1115 E CA -0.084 56.477 56.400 0.267 0.000 0.961 1115 E CB 0.671 30.461 29.700 0.151 0.000 1.044 1115 E HN 0.602 nan 8.360 nan 0.000 0.465 1116 A N 0.920 123.871 122.820 0.218 0.000 2.582 1116 A HA 0.481 4.801 4.320 -0.001 0.000 0.297 1116 A C -1.441 176.122 177.584 -0.034 0.000 1.059 1116 A CA -0.675 51.475 52.037 0.188 0.000 0.705 1116 A CB 0.914 19.990 19.000 0.125 0.000 1.279 1116 A HN 0.133 nan 8.150 nan 0.000 0.404 1117 I N 2.032 122.588 120.570 -0.024 0.000 2.328 1117 I HA 0.268 4.437 4.170 -0.001 0.000 0.287 1117 I C 0.406 176.547 176.117 0.040 0.000 1.012 1117 I CA -0.238 61.026 61.300 -0.061 0.000 1.195 1117 I CB 1.473 39.428 38.000 -0.075 0.000 1.350 1117 I HN 0.838 nan 8.210 nan 0.000 0.464 1118 N N 4.023 122.758 118.700 0.059 0.000 2.220 1118 N HA 0.073 4.813 4.740 -0.001 0.000 0.195 1118 N C -0.769 174.830 175.510 0.149 0.000 1.123 1118 N CA -0.090 53.005 53.050 0.075 0.000 0.874 1118 N CB 0.636 39.158 38.487 0.057 0.000 0.995 1118 N HN 0.491 nan 8.380 nan 0.000 0.498 1119 Y N 1.168 121.476 120.300 0.013 0.000 2.442 1119 Y HA 0.576 5.125 4.550 -0.001 0.000 0.344 1119 Y C -1.373 174.563 175.900 0.059 0.000 0.976 1119 Y CA -1.147 56.972 58.100 0.032 0.000 1.040 1119 Y CB 1.179 39.650 38.460 0.018 0.000 1.228 1119 Y HN -0.237 nan 8.280 nan 0.000 0.451 1120 M N 5.638 124.916 119.600 -0.537 0.000 2.322 1120 M HA 0.838 5.318 4.480 -0.001 0.000 0.286 1120 M C -2.193 173.766 176.300 -0.568 0.000 1.111 1120 M CA -0.477 54.586 55.300 -0.394 0.000 0.941 1120 M CB 1.837 34.388 32.600 -0.082 0.000 1.671 1120 M HN 0.860 nan 8.290 nan 0.000 0.470 1121 A N 3.198 125.795 122.820 -0.372 0.000 2.486 1121 A HA 0.970 5.290 4.320 -0.001 0.000 0.300 1121 A C -1.565 176.039 177.584 0.033 0.000 1.048 1121 A CA -0.484 51.441 52.037 -0.186 0.000 0.696 1121 A CB 1.737 20.654 19.000 -0.138 0.000 1.278 1121 A HN 1.061 nan 8.150 nan 0.000 0.405 1122 A N 1.282 124.153 122.820 0.084 0.000 2.350 1122 A HA 0.836 5.156 4.320 -0.001 0.000 0.324 1122 A C -0.932 176.756 177.584 0.174 0.000 1.118 1122 A CA -0.351 51.796 52.037 0.184 0.000 0.783 1122 A CB 1.300 20.424 19.000 0.207 0.000 1.236 1122 A HN 0.843 nan 8.150 nan 0.000 0.457 1123 D N -0.658 119.877 120.400 0.225 0.000 2.583 1123 D HA 0.631 5.270 4.640 -0.001 0.000 0.248 1123 D C 0.375 176.813 176.300 0.229 0.000 1.209 1123 D CA 1.080 55.195 54.000 0.192 0.000 0.848 1123 D CB 1.855 42.766 40.800 0.185 0.000 1.431 1123 D HN 1.615 nan 8.370 nan 0.000 0.436 1124 G N 1.173 110.083 108.800 0.182 0.000 2.584 1124 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.229 1124 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.229 1124 G C -0.488 174.526 174.900 0.191 0.000 1.320 1124 G CA 0.044 45.262 45.100 0.196 0.000 0.891 1124 G HN 0.546 nan 8.290 nan 0.000 0.573 1125 D N 0.591 121.124 120.400 0.223 0.000 2.856 1125 D HA 0.423 5.062 4.640 -0.001 0.000 0.242 1125 D C -0.249 176.145 176.300 0.157 0.000 1.226 1125 D CA 0.606 54.693 54.000 0.145 0.000 0.855 1125 D CB -0.228 40.620 40.800 0.080 0.000 1.065 1125 D HN 0.338 nan 8.370 nan 0.000 0.462 1126 F N 1.184 121.092 119.950 -0.070 0.000 2.612 1126 F HA 0.259 4.786 4.527 -0.001 0.000 0.332 1126 F C -0.551 175.158 175.800 -0.151 0.000 1.167 1126 F CA -1.114 56.725 58.000 -0.268 0.000 0.970 1126 F CB 1.331 39.962 39.000 -0.616 0.000 1.234 1126 F HN -0.352 nan 8.300 nan 0.000 0.453 1127 K N 8.175 128.216 120.400 -0.599 0.000 2.281 1127 K HA 0.443 4.763 4.320 -0.001 0.000 0.272 1127 K C -0.502 175.672 176.600 -0.709 0.000 1.048 1127 K CA -0.467 55.534 56.287 -0.477 0.000 0.898 1127 K CB 0.644 32.978 32.500 -0.277 0.000 1.128 1127 K HN 0.741 nan 8.250 nan 0.000 0.460 1128 I N 5.381 125.625 120.570 -0.543 0.000 2.598 1128 I HA -0.054 4.116 4.170 -0.001 0.000 0.284 1128 I C 1.151 177.108 176.117 -0.266 0.000 1.140 1128 I CA 0.145 61.190 61.300 -0.426 0.000 1.420 1128 I CB 0.664 38.553 38.000 -0.185 0.000 1.387 1128 I HN 0.529 nan 8.210 nan 0.000 0.553 1129 K N 4.099 124.358 120.400 -0.236 0.000 2.370 1129 K HA 0.256 4.575 4.320 -0.001 0.000 0.194 1129 K C -0.265 176.272 176.600 -0.104 0.000 1.070 1129 K CA 0.361 56.558 56.287 -0.150 0.000 0.998 1129 K CB 0.504 32.920 32.500 -0.139 0.000 0.911 1129 K HN 0.621 nan 8.250 nan 0.000 0.533 1130 C N 0.403 119.642 119.300 -0.101 0.000 3.181 1130 C HA 0.586 5.046 4.460 -0.001 0.000 0.362 1130 C C -1.673 173.250 174.990 -0.112 0.000 1.125 1130 C CA -0.550 58.413 59.018 -0.091 0.000 1.265 1130 C CB 1.203 28.899 27.740 -0.074 0.000 1.632 1130 C HN 0.031 nan 8.230 nan 0.000 0.525 1131 V N 4.052 123.863 119.914 -0.173 0.000 2.668 1131 V HA 0.858 4.977 4.120 -0.001 0.000 0.304 1131 V C 0.062 175.845 176.094 -0.518 0.000 1.071 1131 V CA -0.141 61.976 62.300 -0.306 0.000 0.894 1131 V CB 1.613 33.254 31.823 -0.303 0.000 1.008 1131 V HN 1.244 nan 8.190 nan 0.000 0.425 1132 A N 4.390 126.895 122.820 -0.524 0.000 2.365 1132 A HA 0.967 5.286 4.320 -0.001 0.000 0.318 1132 A C -1.328 175.915 177.584 -0.569 0.000 1.091 1132 A CA -0.380 51.365 52.037 -0.487 0.000 0.763 1132 A CB 1.043 19.924 19.000 -0.197 0.000 1.248 1132 A HN 0.600 nan 8.150 nan 0.000 0.442 1133 F N 1.710 121.676 119.950 0.026 0.000 2.427 1133 F HA 0.472 4.998 4.527 -0.001 0.000 0.346 1133 F C 0.723 176.540 175.800 0.028 0.000 1.120 1133 F CA -0.305 57.715 58.000 0.032 0.000 1.033 1133 F CB 1.047 40.066 39.000 0.033 0.000 1.126 1133 F HN 0.840 nan 8.300 nan 0.000 0.462 1134 D N 0.000 120.514 120.400 0.190 0.000 6.856 1134 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 1134 D CA 0.000 54.068 54.000 0.114 0.000 0.868 1134 D CB 0.000 40.867 40.800 0.112 0.000 0.688 1134 D HN 0.000 nan 8.370 nan 0.000 0.683