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 1d1z_1_A DATA FIRST_RESID 1004 DATA SEQUENCE VAVYHGKISR ETGEKLLLAT GLDGSYLLRD SESVPGVYCL CVLYHGYIYT DATA SEQUENCE YRVSQTETGS WSAETAPGVH KRYFRKIKNL ISAFQKPDQG IVIPLQYPVE DATA SEQUENCE K 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 1004 V HA 0.000 nan 4.120 nan 0.000 0.244 1004 V C 0.000 176.046 176.094 -0.079 0.000 1.182 1004 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 1004 V CB 0.000 31.708 31.823 -0.191 0.000 1.184 1005 A N 3.576 126.351 122.820 -0.076 0.000 2.019 1005 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 1005 A C 1.802 179.286 177.584 -0.167 0.000 1.164 1005 A CA 2.153 54.141 52.037 -0.081 0.000 0.644 1005 A CB -0.101 18.876 19.000 -0.039 0.000 0.805 1005 A HN 1.861 nan 8.150 nan 0.000 0.449 1006 V N -4.090 115.726 119.914 -0.164 0.000 3.573 1006 V HA 0.136 4.256 4.120 -0.001 0.000 0.270 1006 V C 0.822 176.688 176.094 -0.380 0.000 1.221 1006 V CA 0.111 62.281 62.300 -0.216 0.000 1.163 1006 V CB -1.544 30.180 31.823 -0.165 0.000 0.847 1006 V HN 0.426 nan 8.190 nan 0.000 0.468 1007 Y N 2.835 122.829 120.300 -0.511 0.000 2.359 1007 Y HA 0.483 5.033 4.550 -0.000 0.000 0.334 1007 Y C -0.036 175.450 175.900 -0.689 0.000 1.058 1007 Y CA -1.117 56.719 58.100 -0.440 0.000 1.244 1007 Y CB 0.146 38.435 38.460 -0.284 0.000 1.187 1007 Y HN 0.358 nan 8.280 nan 0.000 0.510 1008 H N 5.460 124.135 119.070 -0.659 0.000 2.866 1008 H HA 0.337 4.893 4.556 -0.000 0.000 0.287 1008 H C 0.284 175.195 175.328 -0.695 0.000 1.106 1008 H CA -0.456 55.257 56.048 -0.559 0.000 1.396 1008 H CB 0.889 30.508 29.762 -0.239 0.000 1.469 1008 H HN 0.958 nan 8.280 nan 0.000 0.500 1009 G N 1.339 109.668 108.800 -0.784 0.000 2.537 1009 G HA2 0.200 4.159 3.960 -0.001 0.000 0.273 1009 G HA3 0.200 4.159 3.960 -0.001 0.000 0.273 1009 G C 0.179 175.022 174.900 -0.095 0.000 1.189 1009 G CA -0.599 44.280 45.100 -0.368 0.000 0.881 1009 G HN 0.488 nan 8.290 nan 0.000 0.535 1010 K N -1.800 118.602 120.400 0.003 0.000 3.130 1010 K HA -0.232 4.088 4.320 -0.001 0.000 0.282 1010 K C 0.366 176.965 176.600 -0.003 0.000 1.145 1010 K CA 1.407 57.702 56.287 0.013 0.000 0.831 1010 K CB -2.356 30.153 32.500 0.015 0.000 1.226 1010 K HN 0.830 nan 8.250 nan 0.000 0.478 1011 I N -2.486 118.080 120.570 -0.007 0.000 2.646 1011 I HA 0.496 4.666 4.170 -0.001 0.000 0.299 1011 I C 0.749 176.870 176.117 0.005 0.000 1.036 1011 I CA -0.901 60.394 61.300 -0.008 0.000 1.074 1011 I CB 2.246 40.233 38.000 -0.021 0.000 1.258 1011 I HN 0.076 nan 8.210 nan 0.000 0.430 1012 S N 4.560 120.260 115.700 0.001 0.000 2.624 1012 S HA 0.307 4.776 4.470 -0.001 0.000 0.263 1012 S C 1.100 175.704 174.600 0.007 0.000 1.287 1012 S CA -0.342 57.860 58.200 0.004 0.000 0.990 1012 S CB 1.361 64.560 63.200 -0.003 0.000 0.950 1012 S HN 0.949 nan 8.310 nan 0.000 0.561 1013 R N 0.598 121.103 120.500 0.009 0.000 2.096 1013 R HA -0.197 4.143 4.340 -0.001 0.000 0.240 1013 R C 2.309 178.607 176.300 -0.002 0.000 1.139 1013 R CA 2.064 58.169 56.100 0.008 0.000 0.952 1013 R CB -0.630 29.671 30.300 0.003 0.000 0.854 1013 R HN 0.944 nan 8.270 nan 0.000 0.436 1014 E N -0.749 119.446 120.200 -0.009 0.000 2.058 1014 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 1014 E C 1.528 178.116 176.600 -0.019 0.000 0.997 1014 E CA 2.003 58.393 56.400 -0.016 0.000 0.801 1014 E CB -0.020 29.669 29.700 -0.017 0.000 0.746 1014 E HN 0.365 nan 8.360 nan 0.000 0.450 1015 T N -0.329 114.214 114.554 -0.018 0.000 2.708 1015 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 1015 T C 1.709 176.393 174.700 -0.028 0.000 1.037 1015 T CA 1.216 63.300 62.100 -0.026 0.000 1.146 1015 T CB -0.609 68.242 68.868 -0.027 0.000 0.865 1015 T HN 0.423 nan 8.240 nan 0.000 0.435 1016 G N 1.102 109.894 108.800 -0.014 0.000 2.422 1016 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.218 1016 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.218 1016 G C 1.474 176.374 174.900 0.001 0.000 1.146 1016 G CA 0.563 45.661 45.100 -0.004 0.000 0.769 1016 G HN 0.507 nan 8.290 nan 0.000 0.547 1017 E N 0.335 120.535 120.200 -0.001 0.000 2.106 1017 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 1017 E C 2.503 179.093 176.600 -0.016 0.000 0.984 1017 E CA 0.678 57.076 56.400 -0.003 0.000 0.806 1017 E CB -0.053 29.637 29.700 -0.016 0.000 0.750 1017 E HN 0.367 nan 8.360 nan 0.000 0.458 1018 K N 0.600 120.984 120.400 -0.026 0.000 2.097 1018 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 1018 K C 2.255 178.836 176.600 -0.032 0.000 1.049 1018 K CA 0.749 57.016 56.287 -0.033 0.000 0.933 1018 K CB -0.170 32.309 32.500 -0.035 0.000 0.717 1018 K HN 0.049 nan 8.250 nan 0.000 0.442 1019 L N 1.563 122.764 121.223 -0.036 0.000 2.017 1019 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 1019 L C 1.900 178.753 176.870 -0.027 0.000 1.073 1019 L CA 1.530 56.342 54.840 -0.046 0.000 0.745 1019 L CB -0.475 41.540 42.059 -0.074 0.000 0.894 1019 L HN 0.108 nan 8.230 nan 0.000 0.432 1020 L N -1.065 120.156 121.223 -0.003 0.000 2.012 1020 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 1020 L C 2.590 179.476 176.870 0.027 0.000 1.073 1020 L CA 1.511 56.368 54.840 0.030 0.000 0.748 1020 L CB -0.562 41.538 42.059 0.068 0.000 0.891 1020 L HN 0.322 nan 8.230 nan 0.000 0.431 1021 L N -0.562 120.666 121.223 0.008 0.000 2.131 1021 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 1021 L C 2.790 179.653 176.870 -0.011 0.000 1.092 1021 L CA 1.018 55.856 54.840 -0.003 0.000 0.759 1021 L CB -0.635 41.404 42.059 -0.033 0.000 0.903 1021 L HN 0.251 nan 8.230 nan 0.000 0.435 1022 A N -0.038 122.770 122.820 -0.019 0.000 1.972 1022 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 1022 A C 2.446 180.016 177.584 -0.023 0.000 1.169 1022 A CA 2.070 54.092 52.037 -0.026 0.000 0.635 1022 A CB -0.905 18.075 19.000 -0.033 0.000 0.810 1022 A HN 0.530 nan 8.150 nan 0.000 0.446 1023 T N -3.406 111.139 114.554 -0.015 0.000 2.867 1023 T HA 0.210 4.560 4.350 -0.001 0.000 0.268 1023 T C 1.649 176.337 174.700 -0.020 0.000 1.057 1023 T CA 1.388 63.476 62.100 -0.021 0.000 1.136 1023 T CB -0.851 68.013 68.868 -0.008 0.000 0.874 1023 T HN 1.747 nan 8.240 nan 0.000 0.466 1024 G N 1.290 110.091 108.800 0.002 0.000 2.203 1024 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.263 1024 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.263 1024 G C -0.114 174.794 174.900 0.014 0.000 1.012 1024 G CA 0.531 45.635 45.100 0.006 0.000 0.749 1024 G HN 0.695 nan 8.290 nan 0.000 0.512 1025 L N 0.364 121.604 121.223 0.029 0.000 2.333 1025 L HA 0.403 4.743 4.340 -0.001 0.000 0.280 1025 L C -0.502 176.475 176.870 0.177 0.000 1.004 1025 L CA -1.266 53.595 54.840 0.034 0.000 0.820 1025 L CB 1.498 43.485 42.059 -0.120 0.000 1.247 1025 L HN -0.100 nan 8.230 nan 0.000 0.416 1026 D N 2.537 123.069 120.400 0.219 0.000 2.450 1026 D HA 0.285 4.924 4.640 -0.001 0.000 0.247 1026 D C 1.110 177.637 176.300 0.379 0.000 1.162 1026 D CA 1.405 55.587 54.000 0.303 0.000 0.879 1026 D CB 1.340 42.326 40.800 0.310 0.000 1.163 1026 D HN 0.846 nan 8.370 nan 0.000 0.472 1027 G N 1.841 110.845 108.800 0.340 0.000 2.175 1027 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 1027 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 1027 G C 0.555 175.709 174.900 0.423 0.000 0.982 1027 G CA 0.168 45.446 45.100 0.298 0.000 0.641 1027 G HN 0.527 nan 8.290 nan 0.000 0.527 1028 S N 0.191 116.152 115.700 0.435 0.000 2.560 1028 S HA 0.582 5.051 4.470 -0.001 0.000 0.284 1028 S C -0.148 174.684 174.600 0.387 0.000 1.327 1028 S CA 0.720 59.145 58.200 0.376 0.000 1.055 1028 S CB 0.373 63.708 63.200 0.225 0.000 0.868 1028 S HN 1.219 nan 8.310 nan 0.000 0.506 1029 Y N 0.454 120.840 120.300 0.142 0.000 2.609 1029 Y HA 0.758 5.308 4.550 -0.000 0.000 0.336 1029 Y C -1.314 174.654 175.900 0.114 0.000 1.129 1029 Y CA -1.661 56.510 58.100 0.119 0.000 1.040 1029 Y CB 0.687 39.201 38.460 0.089 0.000 1.310 1029 Y HN 0.495 nan 8.280 nan 0.000 0.460 1030 L N 0.628 121.965 121.223 0.190 0.000 2.491 1030 L HA 0.851 5.191 4.340 -0.001 0.000 0.254 1030 L C -2.184 174.807 176.870 0.202 0.000 1.048 1030 L CA -1.231 53.689 54.840 0.133 0.000 0.855 1030 L CB 1.807 43.972 42.059 0.176 0.000 1.466 1030 L HN 0.780 nan 8.230 nan 0.000 0.409 1031 L N 1.390 122.714 121.223 0.169 0.000 2.341 1031 L HA 0.866 5.206 4.340 -0.001 0.000 0.278 1031 L C -0.376 176.660 176.870 0.276 0.000 1.005 1031 L CA -0.051 54.917 54.840 0.213 0.000 0.818 1031 L CB 1.241 43.397 42.059 0.161 0.000 1.259 1031 L HN 0.953 nan 8.230 nan 0.000 0.418 1032 R N 1.530 122.214 120.500 0.307 0.000 2.888 1032 R HA 0.638 4.977 4.340 -0.001 0.000 0.264 1032 R C -1.301 175.237 176.300 0.397 0.000 1.045 1032 R CA -1.025 55.242 56.100 0.279 0.000 0.962 1032 R CB 0.904 31.293 30.300 0.148 0.000 1.210 1032 R HN 0.342 nan 8.270 nan 0.000 0.479 1033 D N 1.188 121.776 120.400 0.313 0.000 2.424 1033 D HA 0.017 4.656 4.640 -0.001 0.000 0.244 1033 D C -0.237 176.096 176.300 0.056 0.000 1.134 1033 D CA 0.288 54.387 54.000 0.165 0.000 0.881 1033 D CB 1.433 42.304 40.800 0.119 0.000 1.191 1033 D HN 0.452 nan 8.370 nan 0.000 0.445 1034 S N 1.235 116.917 115.700 -0.031 0.000 2.533 1034 S HA -0.019 4.451 4.470 -0.001 0.000 0.282 1034 S C 1.007 175.595 174.600 -0.019 0.000 1.304 1034 S CA -0.231 57.960 58.200 -0.015 0.000 1.063 1034 S CB 0.402 63.579 63.200 -0.037 0.000 0.881 1034 S HN 0.274 nan 8.310 nan 0.000 0.493 1035 E N 2.882 123.080 120.200 -0.003 0.000 2.478 1035 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 1035 E C 1.315 177.910 176.600 -0.009 0.000 1.045 1035 E CA 0.180 56.578 56.400 -0.005 0.000 0.868 1035 E CB 0.208 29.909 29.700 0.001 0.000 0.885 1035 E HN 0.571 nan 8.360 nan 0.000 0.505 1036 S N 0.139 115.833 115.700 -0.010 0.000 2.441 1036 S HA 0.054 4.523 4.470 -0.001 0.000 0.224 1036 S C 0.594 175.186 174.600 -0.014 0.000 1.043 1036 S CA 0.218 58.412 58.200 -0.009 0.000 0.948 1036 S CB 0.822 64.019 63.200 -0.005 0.000 0.810 1036 S HN -0.074 nan 8.310 nan 0.000 0.504 1037 V N 3.554 123.455 119.914 -0.023 0.000 2.419 1037 V HA 0.360 4.480 4.120 -0.001 0.000 0.287 1037 V C -2.877 173.184 176.094 -0.055 0.000 1.017 1037 V CA -2.204 60.078 62.300 -0.030 0.000 0.844 1037 V CB 1.321 33.131 31.823 -0.022 0.000 1.011 1037 V HN 0.041 nan 8.190 nan 0.000 0.429 1038 P HA 0.242 nan 4.420 nan 0.000 0.262 1038 P C 1.079 178.323 177.300 -0.093 0.000 1.182 1038 P CA 1.528 64.588 63.100 -0.066 0.000 0.761 1038 P CB 0.665 32.342 31.700 -0.038 0.000 0.795 1039 G N 0.916 109.620 108.800 -0.160 0.000 2.213 1039 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.236 1039 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.236 1039 G C 0.068 174.805 174.900 -0.272 0.000 0.991 1039 G CA -0.115 44.877 45.100 -0.179 0.000 0.629 1039 G HN 0.539 nan 8.290 nan 0.000 0.517 1040 V N 0.436 120.183 119.914 -0.279 0.000 2.834 1040 V HA 0.803 4.923 4.120 -0.001 0.000 0.313 1040 V C 0.011 175.868 176.094 -0.396 0.000 1.060 1040 V CA -0.848 61.343 62.300 -0.182 0.000 0.989 1040 V CB 1.528 33.328 31.823 -0.038 0.000 1.041 1040 V HN 0.245 nan 8.190 nan 0.000 0.459 1041 Y N -0.073 120.307 120.300 0.134 0.000 2.587 1041 Y HA 0.612 5.162 4.550 -0.001 0.000 0.337 1041 Y C -0.038 175.929 175.900 0.112 0.000 1.065 1041 Y CA -0.727 57.456 58.100 0.139 0.000 1.126 1041 Y CB 1.761 40.307 38.460 0.144 0.000 1.279 1041 Y HN 0.486 nan 8.280 nan 0.000 0.489 1042 C N 2.724 122.185 119.300 0.269 0.000 2.340 1042 C HA 0.483 4.943 4.460 -0.001 0.000 0.323 1042 C C -0.597 174.502 174.990 0.182 0.000 1.260 1042 C CA -0.885 58.237 59.018 0.174 0.000 1.464 1042 C CB 0.174 27.983 27.740 0.115 0.000 2.156 1042 C HN 0.614 nan 8.230 nan 0.000 0.476 1043 L N 4.374 125.692 121.223 0.159 0.000 2.278 1043 L HA 0.551 4.891 4.340 -0.001 0.000 0.287 1043 L C -0.463 176.527 176.870 0.200 0.000 1.072 1043 L CA 0.388 55.323 54.840 0.158 0.000 0.819 1043 L CB -0.069 42.026 42.059 0.060 0.000 1.176 1043 L HN 0.792 nan 8.230 nan 0.000 0.435 1044 C N 4.942 124.365 119.300 0.205 0.000 2.345 1044 C HA 0.766 5.226 4.460 -0.001 0.000 0.323 1044 C C -0.253 174.892 174.990 0.258 0.000 1.276 1044 C CA -0.971 58.160 59.018 0.189 0.000 1.543 1044 C CB 0.938 28.762 27.740 0.140 0.000 2.211 1044 C HN 0.619 nan 8.230 nan 0.000 0.493 1045 V N 4.369 124.458 119.914 0.291 0.000 2.588 1045 V HA 0.463 4.583 4.120 -0.001 0.000 0.304 1045 V C -0.405 175.907 176.094 0.364 0.000 1.042 1045 V CA -0.553 61.944 62.300 0.329 0.000 0.877 1045 V CB 1.681 33.691 31.823 0.312 0.000 0.996 1045 V HN 0.692 nan 8.190 nan 0.000 0.425 1046 L N 4.967 126.389 121.223 0.331 0.000 2.305 1046 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 1046 L C -1.045 176.078 176.870 0.421 0.000 1.085 1046 L CA 0.059 55.105 54.840 0.344 0.000 0.813 1046 L CB 0.652 42.858 42.059 0.244 0.000 1.157 1046 L HN 0.719 nan 8.230 nan 0.000 0.436 1047 Y N 4.308 124.807 120.300 0.331 0.000 2.362 1047 Y HA 0.278 4.827 4.550 -0.000 0.000 0.326 1047 Y C -0.100 176.017 175.900 0.362 0.000 1.083 1047 Y CA -0.681 57.544 58.100 0.208 0.000 1.073 1047 Y CB 0.593 39.011 38.460 -0.071 0.000 1.211 1047 Y HN 0.847 nan 8.280 nan 0.000 0.433 1048 H N 4.173 123.070 119.070 -0.288 0.000 2.692 1048 H HA -0.231 4.325 4.556 -0.001 0.000 0.316 1048 H C 1.267 176.652 175.328 0.095 0.000 1.176 1048 H CA 0.892 56.797 56.048 -0.239 0.000 1.142 1048 H CB -0.933 28.515 29.762 -0.524 0.000 1.475 1048 H HN 1.241 nan 8.280 nan 0.000 0.423 1049 G N -1.314 107.622 108.800 0.228 0.000 2.179 1049 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 1049 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 1049 G C -0.328 174.616 174.900 0.074 0.000 0.977 1049 G CA 0.620 45.802 45.100 0.137 0.000 0.641 1049 G HN 0.513 nan 8.290 nan 0.000 0.533 1050 Y N -0.450 119.938 120.300 0.146 0.000 2.536 1050 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 1050 Y C 0.340 176.292 175.900 0.086 0.000 1.000 1050 Y CA -1.567 56.564 58.100 0.052 0.000 1.051 1050 Y CB 1.311 39.736 38.460 -0.058 0.000 1.259 1050 Y HN 0.001 nan 8.280 nan 0.000 0.468 1051 I N 2.817 123.424 120.570 0.061 0.000 2.353 1051 I HA 0.181 4.351 4.170 -0.001 0.000 0.293 1051 I C -0.926 175.108 176.117 -0.138 0.000 0.992 1051 I CA -1.271 60.072 61.300 0.073 0.000 1.268 1051 I CB 0.218 38.236 38.000 0.029 0.000 1.387 1051 I HN 0.502 nan 8.210 nan 0.000 0.478 1052 Y N 3.761 124.098 120.300 0.062 0.000 2.331 1052 Y HA 0.427 4.976 4.550 -0.001 0.000 0.338 1052 Y C 0.567 176.285 175.900 -0.303 0.000 0.992 1052 Y CA -0.517 57.514 58.100 -0.116 0.000 1.121 1052 Y CB 1.735 40.187 38.460 -0.013 0.000 1.184 1052 Y HN 0.411 nan 8.280 nan 0.000 0.469 1053 T N 3.985 118.300 114.554 -0.399 0.000 2.792 1053 T HA 0.493 4.843 4.350 -0.001 0.000 0.280 1053 T C -1.317 173.053 174.700 -0.550 0.000 0.990 1053 T CA -0.780 61.124 62.100 -0.327 0.000 0.960 1053 T CB 0.249 69.034 68.868 -0.139 0.000 0.939 1053 T HN 0.313 nan 8.240 nan 0.000 0.439 1054 Y N 1.622 121.941 120.300 0.031 0.000 2.376 1054 Y HA 0.497 5.046 4.550 -0.001 0.000 0.340 1054 Y C 0.680 176.581 175.900 0.001 0.000 0.965 1054 Y CA -1.470 56.626 58.100 -0.006 0.000 1.078 1054 Y CB 1.162 39.569 38.460 -0.088 0.000 1.193 1054 Y HN 0.237 nan 8.280 nan 0.000 0.452 1055 R N 2.088 122.671 120.500 0.137 0.000 2.491 1055 R HA 0.408 4.747 4.340 -0.001 0.000 0.283 1055 R C -0.994 175.385 176.300 0.131 0.000 1.072 1055 R CA -0.436 55.734 56.100 0.118 0.000 1.048 1055 R CB 1.003 31.355 30.300 0.087 0.000 0.983 1055 R HN 0.442 nan 8.270 nan 0.000 0.450 1056 V N 2.347 122.371 119.914 0.183 0.000 2.531 1056 V HA 0.383 4.502 4.120 -0.001 0.000 0.301 1056 V C -0.113 176.202 176.094 0.368 0.000 1.034 1056 V CA -0.534 61.908 62.300 0.237 0.000 0.865 1056 V CB 1.828 33.770 31.823 0.198 0.000 0.995 1056 V HN 1.000 nan 8.190 nan 0.000 0.424 1057 S N 3.686 119.583 115.700 0.328 0.000 2.618 1057 S HA 0.715 5.185 4.470 -0.001 0.000 0.277 1057 S C -1.083 173.535 174.600 0.029 0.000 1.138 1057 S CA -0.826 57.519 58.200 0.242 0.000 0.844 1057 S CB 2.235 65.502 63.200 0.111 0.000 1.127 1057 S HN 0.694 nan 8.310 nan 0.000 0.474 1058 Q N 1.145 120.727 119.800 -0.363 0.000 2.282 1058 Q HA 0.543 4.883 4.340 -0.001 0.000 0.260 1058 Q C 0.053 175.845 176.000 -0.346 0.000 0.964 1058 Q CA -0.642 54.676 55.803 -0.808 0.000 0.880 1058 Q CB 1.496 29.317 28.738 -1.529 0.000 1.286 1058 Q HN 0.922 nan 8.270 nan 0.000 0.445 1059 T N -0.509 113.903 114.554 -0.237 0.000 2.770 1059 T HA 0.063 4.413 4.350 -0.001 0.000 0.281 1059 T C 1.220 175.836 174.700 -0.140 0.000 0.981 1059 T CA -0.056 61.973 62.100 -0.118 0.000 0.955 1059 T CB 0.724 69.559 68.868 -0.055 0.000 1.060 1059 T HN 0.795 nan 8.240 nan 0.000 0.531 1060 E N -0.342 119.803 120.200 -0.092 0.000 2.265 1060 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 1060 E C 1.623 178.176 176.600 -0.079 0.000 0.996 1060 E CA 1.493 57.846 56.400 -0.078 0.000 0.832 1060 E CB -0.806 28.860 29.700 -0.056 0.000 0.756 1060 E HN 0.685 nan 8.360 nan 0.000 0.491 1061 T N -1.060 113.441 114.554 -0.089 0.000 3.107 1061 T HA 0.324 4.674 4.350 -0.001 0.000 0.249 1061 T C 1.119 175.774 174.700 -0.075 0.000 1.096 1061 T CA 1.001 63.056 62.100 -0.075 0.000 1.012 1061 T CB -0.270 68.551 68.868 -0.079 0.000 0.977 1061 T HN 0.520 nan 8.240 nan 0.000 0.527 1062 G N 1.192 109.917 108.800 -0.124 0.000 2.213 1062 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.236 1062 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.236 1062 G C 0.399 175.182 174.900 -0.196 0.000 0.991 1062 G CA 0.386 45.398 45.100 -0.146 0.000 0.629 1062 G HN 1.018 nan 8.290 nan 0.000 0.517 1063 S N -0.782 114.849 115.700 -0.116 0.000 2.614 1063 S HA 0.636 5.106 4.470 -0.001 0.000 0.265 1063 S C -0.277 174.280 174.600 -0.071 0.000 1.303 1063 S CA -0.054 58.167 58.200 0.036 0.000 1.000 1063 S CB 1.135 64.404 63.200 0.116 0.000 0.935 1063 S HN 0.561 nan 8.310 nan 0.000 0.551 1064 W N 0.414 121.869 121.300 0.260 0.000 2.736 1064 W HA 0.637 5.297 4.660 -0.000 0.000 0.335 1064 W C -0.096 176.560 176.519 0.229 0.000 1.059 1064 W CA -0.295 57.181 57.345 0.217 0.000 1.226 1064 W CB 2.209 31.767 29.460 0.163 0.000 1.416 1064 W HN 1.053 nan 8.180 nan 0.000 0.505 1065 S N 1.030 116.933 115.700 0.340 0.000 2.596 1065 S HA 0.916 5.386 4.470 -0.001 0.000 0.270 1065 S C -1.200 173.474 174.600 0.124 0.000 1.155 1065 S CA -1.102 57.162 58.200 0.107 0.000 0.827 1065 S CB 1.607 64.528 63.200 -0.465 0.000 1.130 1065 S HN 0.851 nan 8.310 nan 0.000 0.467 1066 A N 0.929 123.799 122.820 0.082 0.000 2.350 1066 A HA 0.746 5.066 4.320 -0.001 0.000 0.324 1066 A C -0.363 177.234 177.584 0.021 0.000 1.118 1066 A CA -0.717 51.323 52.037 0.006 0.000 0.783 1066 A CB 0.807 19.662 19.000 -0.241 0.000 1.236 1066 A HN 0.752 nan 8.150 nan 0.000 0.457 1067 E N 1.916 122.146 120.200 0.049 0.000 2.180 1067 E HA 0.336 4.686 4.350 -0.001 0.000 0.283 1067 E C 0.307 176.982 176.600 0.125 0.000 1.061 1067 E CA 0.155 56.599 56.400 0.073 0.000 0.861 1067 E CB 1.124 30.873 29.700 0.082 0.000 1.056 1067 E HN 0.800 nan 8.360 nan 0.000 0.407 1068 T N -1.154 113.460 114.554 0.100 0.000 2.644 1068 T HA 0.656 5.005 4.350 -0.001 0.000 0.253 1068 T C 0.334 175.109 174.700 0.125 0.000 0.910 1068 T CA -0.777 61.383 62.100 0.100 0.000 1.066 1068 T CB 0.708 69.604 68.868 0.047 0.000 1.484 1068 T HN 0.371 nan 8.240 nan 0.000 0.560 1069 A N 1.960 124.840 122.820 0.100 0.000 2.531 1069 A HA 0.527 4.847 4.320 -0.001 0.000 0.236 1069 A C -2.297 175.325 177.584 0.063 0.000 1.062 1069 A CA -0.898 51.192 52.037 0.088 0.000 0.760 1069 A CB -1.216 17.820 19.000 0.060 0.000 0.995 1069 A HN 0.666 nan 8.150 nan 0.000 0.501 1070 P HA 0.299 nan 4.420 nan 0.000 0.270 1070 P C 1.136 178.459 177.300 0.039 0.000 1.223 1070 P CA 1.454 64.582 63.100 0.046 0.000 0.785 1070 P CB 0.543 32.268 31.700 0.042 0.000 0.923 1071 G N -0.288 108.535 108.800 0.038 0.000 2.245 1071 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.264 1071 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.264 1071 G C 0.085 175.011 174.900 0.043 0.000 0.985 1071 G CA 0.099 45.221 45.100 0.036 0.000 0.625 1071 G HN 0.540 nan 8.290 nan 0.000 0.536 1072 V N 1.774 121.714 119.914 0.043 0.000 2.530 1072 V HA 0.433 4.553 4.120 -0.001 0.000 0.282 1072 V C 0.874 177.007 176.094 0.065 0.000 1.048 1072 V CA -0.287 62.042 62.300 0.049 0.000 0.997 1072 V CB 1.158 33.002 31.823 0.035 0.000 0.987 1072 V HN 0.555 nan 8.190 nan 0.000 0.477 1073 H N 4.864 123.930 119.070 -0.007 0.000 3.046 1073 H HA 0.129 4.684 4.556 -0.000 0.000 0.303 1073 H C 0.250 175.571 175.328 -0.012 0.000 1.002 1073 H CA 0.326 56.370 56.048 -0.006 0.000 1.460 1073 H CB 0.265 30.016 29.762 -0.018 0.000 1.493 1073 H HN 0.652 nan 8.280 nan 0.000 0.559 1074 K N 5.577 125.710 120.400 -0.445 0.000 2.297 1074 K HA 0.193 4.513 4.320 -0.001 0.000 0.286 1074 K C -0.448 175.756 176.600 -0.660 0.000 1.053 1074 K CA -0.552 55.483 56.287 -0.419 0.000 0.940 1074 K CB 0.411 32.747 32.500 -0.273 0.000 1.019 1074 K HN 0.724 nan 8.250 nan 0.000 0.475 1075 R N 3.348 123.580 120.500 -0.446 0.000 2.368 1075 R HA 0.238 4.578 4.340 -0.001 0.000 0.302 1075 R C -0.983 175.024 176.300 -0.489 0.000 1.002 1075 R CA -0.580 55.267 56.100 -0.422 0.000 0.929 1075 R CB 0.846 30.957 30.300 -0.315 0.000 1.073 1075 R HN 0.496 nan 8.270 nan 0.000 0.464 1076 Y N 1.723 121.785 120.300 -0.397 0.000 2.409 1076 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 1076 Y C -0.382 175.216 175.900 -0.504 0.000 1.033 1076 Y CA -0.536 57.426 58.100 -0.231 0.000 1.094 1076 Y CB 1.363 39.760 38.460 -0.105 0.000 1.210 1076 Y HN 0.382 nan 8.280 nan 0.000 0.456 1077 F N 0.679 120.800 119.950 0.284 0.000 2.563 1077 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 1077 F C 1.008 176.968 175.800 0.266 0.000 1.076 1077 F CA -1.163 56.970 58.000 0.222 0.000 0.921 1077 F CB 1.918 41.026 39.000 0.180 0.000 1.209 1077 F HN 0.401 nan 8.300 nan 0.000 0.462 1078 R N 0.402 121.115 120.500 0.354 0.000 2.120 1078 R HA 0.017 4.356 4.340 -0.001 0.000 0.234 1078 R C -0.170 176.376 176.300 0.410 0.000 1.123 1078 R CA 1.008 57.286 56.100 0.297 0.000 0.975 1078 R CB 0.048 30.460 30.300 0.186 0.000 0.866 1078 R HN 0.322 nan 8.270 nan 0.000 0.446 1079 K N 0.126 120.737 120.400 0.351 0.000 2.427 1079 K HA 0.114 4.434 4.320 -0.001 0.000 0.252 1079 K C 0.379 176.880 176.600 -0.164 0.000 0.931 1079 K CA -0.495 55.884 56.287 0.152 0.000 0.793 1079 K CB 2.220 34.751 32.500 0.052 0.000 1.211 1079 K HN -0.153 nan 8.250 nan 0.000 0.426 1080 I N 3.506 123.633 120.570 -0.738 0.000 2.361 1080 I HA -0.276 3.894 4.170 -0.001 0.000 0.251 1080 I C 2.022 177.813 176.117 -0.544 0.000 1.133 1080 I CA 1.865 62.547 61.300 -1.028 0.000 1.413 1080 I CB -0.044 36.955 38.000 -1.667 0.000 1.073 1080 I HN 0.661 nan 8.210 nan 0.000 0.424 1081 K N -0.321 119.859 120.400 -0.367 0.000 2.209 1081 K HA -0.149 4.170 4.320 -0.001 0.000 0.204 1081 K C 1.555 178.023 176.600 -0.219 0.000 1.048 1081 K CA 1.677 57.819 56.287 -0.241 0.000 0.940 1081 K CB -0.601 31.807 32.500 -0.154 0.000 0.729 1081 K HN 0.324 nan 8.250 nan 0.000 0.451 1082 N N 1.208 119.779 118.700 -0.215 0.000 2.333 1082 N HA -0.054 4.686 4.740 -0.001 0.000 0.178 1082 N C 1.803 176.974 175.510 -0.565 0.000 1.018 1082 N CA 0.640 53.572 53.050 -0.196 0.000 0.882 1082 N CB -0.114 38.386 38.487 0.022 0.000 0.984 1082 N HN 0.216 nan 8.380 nan 0.000 0.434 1083 L N 0.954 121.682 121.223 -0.825 0.000 1.989 1083 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 1083 L C 1.867 178.443 176.870 -0.490 0.000 1.071 1083 L CA 1.207 55.316 54.840 -1.220 0.000 0.749 1083 L CB -0.202 41.475 42.059 -0.637 0.000 0.890 1083 L HN -0.028 nan 8.230 nan 0.000 0.431 1084 I N -0.231 120.140 120.570 -0.331 0.000 2.163 1084 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 1084 I C 2.656 178.680 176.117 -0.155 0.000 1.085 1084 I CA 1.599 62.787 61.300 -0.187 0.000 1.347 1084 I CB -1.470 36.453 38.000 -0.129 0.000 1.044 1084 I HN 0.295 nan 8.210 nan 0.000 0.408 1085 S N 1.066 116.663 115.700 -0.171 0.000 2.383 1085 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 1085 S C 2.226 176.739 174.600 -0.145 0.000 1.030 1085 S CA 1.318 59.442 58.200 -0.128 0.000 1.002 1085 S CB -0.360 62.782 63.200 -0.098 0.000 0.829 1085 S HN 0.570 nan 8.310 nan 0.000 0.467 1086 A N 0.617 123.307 122.820 -0.217 0.000 1.933 1086 A HA 0.006 4.326 4.320 -0.001 0.000 0.218 1086 A C 1.662 179.066 177.584 -0.300 0.000 1.175 1086 A CA 1.160 53.063 52.037 -0.224 0.000 0.628 1086 A CB -0.758 18.098 19.000 -0.240 0.000 0.814 1086 A HN 0.509 nan 8.150 nan 0.000 0.444 1087 F N 0.046 119.847 119.950 -0.247 0.000 2.811 1087 F HA 0.025 4.552 4.527 -0.000 0.000 0.301 1087 F C 2.211 177.846 175.800 -0.275 0.000 1.151 1087 F CA 0.685 58.533 58.000 -0.254 0.000 1.412 1087 F CB 0.037 38.854 39.000 -0.305 0.000 1.113 1087 F HN 0.316 nan 8.300 nan 0.000 0.579 1088 Q N -0.090 119.631 119.800 -0.131 0.000 2.432 1088 Q HA 0.008 4.348 4.340 -0.001 0.000 0.205 1088 Q C 0.416 176.338 176.000 -0.130 0.000 0.945 1088 Q CA 0.524 56.236 55.803 -0.153 0.000 0.924 1088 Q CB 0.232 28.892 28.738 -0.131 0.000 1.016 1088 Q HN 0.273 nan 8.270 nan 0.000 0.503 1089 K N 1.406 121.723 120.400 -0.139 0.000 2.090 1089 K HA 0.342 4.661 4.320 -0.001 0.000 0.249 1089 K C -2.450 174.072 176.600 -0.131 0.000 0.995 1089 K CA -1.954 54.259 56.287 -0.124 0.000 0.914 1089 K CB 0.429 32.857 32.500 -0.120 0.000 1.057 1089 K HN -0.149 nan 8.250 nan 0.000 0.462 1090 P HA 0.011 nan 4.420 nan 0.000 0.274 1090 P C -0.562 176.669 177.300 -0.114 0.000 1.246 1090 P CA 0.104 63.143 63.100 -0.102 0.000 0.795 1090 P CB 0.214 31.867 31.700 -0.077 0.000 1.006 1091 D N -0.074 120.262 120.400 -0.108 0.000 2.718 1091 D HA -0.130 4.510 4.640 -0.001 0.000 0.242 1091 D C 0.185 176.413 176.300 -0.120 0.000 1.123 1091 D CA 0.723 54.664 54.000 -0.098 0.000 0.690 1091 D CB -1.047 39.707 40.800 -0.076 0.000 1.059 1091 D HN 0.236 nan 8.370 nan 0.000 0.429 1092 Q N -0.311 119.401 119.800 -0.147 0.000 2.217 1092 Q HA 0.386 4.726 4.340 -0.001 0.000 0.217 1092 Q C 1.805 177.767 176.000 -0.063 0.000 0.844 1092 Q CA 0.787 56.456 55.803 -0.223 0.000 0.957 1092 Q CB 1.001 29.421 28.738 -0.529 0.000 1.127 1092 Q HN 0.656 nan 8.270 nan 0.000 0.503 1093 G N 1.745 110.518 108.800 -0.044 0.000 2.163 1093 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.213 1093 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.213 1093 G C 0.284 175.127 174.900 -0.095 0.000 0.991 1093 G CA 0.348 45.434 45.100 -0.023 0.000 0.653 1093 G HN 0.385 nan 8.290 nan 0.000 0.518 1094 I N -2.735 117.736 120.570 -0.165 0.000 3.100 1094 I HA 0.803 4.973 4.170 -0.001 0.000 0.312 1094 I C 1.529 177.514 176.117 -0.219 0.000 1.063 1094 I CA -1.022 60.061 61.300 -0.361 0.000 1.031 1094 I CB 1.561 39.156 38.000 -0.674 0.000 1.243 1094 I HN -0.038 nan 8.210 nan 0.000 0.483 1095 V N 2.474 122.262 119.914 -0.210 0.000 2.515 1095 V HA 0.143 4.262 4.120 -0.001 0.000 0.250 1095 V C 0.673 176.408 176.094 -0.598 0.000 1.058 1095 V CA 1.621 63.635 62.300 -0.477 0.000 1.064 1095 V CB 0.047 31.353 31.823 -0.861 0.000 0.675 1095 V HN 0.638 nan 8.190 nan 0.000 0.461 1096 I N -1.152 119.167 120.570 -0.419 0.000 2.841 1096 I HA 0.471 4.641 4.170 -0.001 0.000 0.298 1096 I C -2.755 173.255 176.117 -0.179 0.000 1.304 1096 I CA -2.347 58.764 61.300 -0.315 0.000 1.019 1096 I CB 2.408 40.229 38.000 -0.299 0.000 1.282 1096 I HN -0.018 nan 8.210 nan 0.000 0.432 1097 P HA 0.190 nan 4.420 nan 0.000 0.269 1097 P C -0.943 176.260 177.300 -0.161 0.000 1.209 1097 P CA -0.109 62.909 63.100 -0.136 0.000 0.776 1097 P CB 0.401 32.026 31.700 -0.124 0.000 0.876 1098 L N 2.500 123.564 121.223 -0.265 0.000 2.513 1098 L HA 0.004 4.344 4.340 -0.001 0.000 0.272 1098 L C 1.496 178.196 176.870 -0.284 0.000 1.187 1098 L CA 0.741 55.279 54.840 -0.505 0.000 0.895 1098 L CB -0.145 41.249 42.059 -1.108 0.000 1.147 1098 L HN 0.604 nan 8.230 nan 0.000 0.483 1099 Q N 2.473 122.221 119.800 -0.086 0.000 2.445 1099 Q HA 0.138 4.478 4.340 -0.001 0.000 0.257 1099 Q C -0.663 175.130 176.000 -0.345 0.000 0.806 1099 Q CA -0.025 55.606 55.803 -0.286 0.000 0.987 1099 Q CB 0.802 29.209 28.738 -0.551 0.000 1.248 1099 Q HN 0.640 nan 8.270 nan 0.000 0.542 1100 Y N 2.528 123.027 120.300 0.332 0.000 2.686 1100 Y HA 0.420 4.969 4.550 -0.000 0.000 0.331 1100 Y C -2.309 173.563 175.900 -0.047 0.000 0.996 1100 Y CA -2.651 55.537 58.100 0.147 0.000 1.293 1100 Y CB 1.225 39.743 38.460 0.097 0.000 1.092 1100 Y HN 0.102 nan 8.280 nan 0.000 0.524 1101 P HA 0.021 nan 4.420 nan 0.000 0.271 1101 P C -0.278 176.867 177.300 -0.258 0.000 1.220 1101 P CA 0.065 62.795 63.100 -0.616 0.000 0.768 1101 P CB 1.701 33.195 31.700 -0.342 0.000 0.848 1102 V N 4.735 124.495 119.914 -0.257 0.000 2.353 1102 V HA 0.099 4.219 4.120 -0.001 0.000 0.264 1102 V C 1.349 177.491 176.094 0.080 0.000 1.049 1102 V CA 0.393 62.650 62.300 -0.072 0.000 0.896 1102 V CB 0.153 31.939 31.823 -0.062 0.000 1.025 1102 V HN 0.563 nan 8.190 nan 0.000 0.475 1103 E N 3.932 124.164 120.200 0.054 0.000 2.473 1103 E HA 0.175 4.525 4.350 -0.001 0.000 0.204 1103 E C 0.404 177.096 176.600 0.153 0.000 0.994 1103 E CA 0.062 56.539 56.400 0.128 0.000 0.945 1103 E CB 0.695 30.415 29.700 0.034 0.000 0.990 1103 E HN 0.825 nan 8.360 nan 0.000 0.493 1104 K N 0.000 120.401 120.400 0.002 0.000 2.780 1104 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 1104 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1104 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 1104 K HN 0.000 nan 8.250 nan 0.000 0.543