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 2nph_1_B DATA FIRST_RESID 1001 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGMTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1001 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1001 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1001 P CB 0.000 31.709 31.700 0.015 0.000 0.726 1002 Q N 0.807 120.614 119.800 0.013 0.000 2.395 1002 Q HA 0.435 4.758 4.340 -0.029 0.000 0.271 1002 Q C -1.109 174.905 176.000 0.023 0.000 1.026 1002 Q CA 0.014 55.828 55.803 0.018 0.000 0.900 1002 Q CB 0.660 29.416 28.738 0.029 0.000 1.266 1002 Q HN 0.310 nan 8.270 nan 0.000 0.430 1003 V N 3.732 123.660 119.914 0.023 0.000 2.567 1003 V HA 0.239 4.341 4.120 -0.029 0.000 0.298 1003 V C -0.149 175.968 176.094 0.039 0.000 1.047 1003 V CA -0.618 61.700 62.300 0.031 0.000 0.880 1003 V CB 1.800 33.629 31.823 0.010 0.000 1.009 1003 V HN 1.049 nan 8.190 nan 0.000 0.429 1004 T N 2.712 117.317 114.554 0.085 0.000 2.816 1004 T HA 0.615 4.947 4.350 -0.029 0.000 0.282 1004 T C 0.399 175.111 174.700 0.021 0.000 0.993 1004 T CA -0.439 61.720 62.100 0.097 0.000 0.994 1004 T CB 1.092 70.159 68.868 0.332 0.000 1.025 1004 T HN 0.385 nan 8.240 nan 0.000 0.529 1005 L N -0.398 120.730 121.223 -0.158 0.000 3.066 1005 L HA 0.337 4.660 4.340 -0.029 0.000 0.265 1005 L C 0.839 177.576 176.870 -0.222 0.000 1.232 1005 L CA -0.551 54.178 54.840 -0.185 0.000 1.031 1005 L CB -0.209 41.708 42.059 -0.237 0.000 1.379 1005 L HN 0.745 nan 8.230 nan 0.000 0.563 1006 W N 0.111 121.407 121.300 -0.006 0.000 2.525 1006 W HA -0.007 4.635 4.660 -0.029 0.000 0.259 1006 W C 1.170 177.685 176.519 -0.008 0.000 1.253 1006 W CA 0.250 57.592 57.345 -0.006 0.000 1.262 1006 W CB 0.153 29.611 29.460 -0.003 0.000 1.122 1006 W HN 0.159 nan 8.180 nan 0.000 0.607 1007 Q N -0.400 119.498 119.800 0.164 0.000 2.484 1007 Q HA 0.332 4.655 4.340 -0.029 0.000 0.285 1007 Q C -0.147 175.875 176.000 0.037 0.000 1.097 1007 Q CA -1.139 54.721 55.803 0.095 0.000 0.802 1007 Q CB 1.299 30.093 28.738 0.094 0.000 1.444 1007 Q HN -0.004 nan 8.270 nan 0.000 0.429 1008 R N 2.084 122.595 120.500 0.020 0.000 2.538 1008 R HA 0.072 4.395 4.340 -0.029 0.000 0.282 1008 R C -1.791 174.510 176.300 0.002 0.000 1.009 1008 R CA -0.828 55.272 56.100 -0.001 0.000 1.063 1008 R CB -0.166 30.132 30.300 -0.003 0.000 0.945 1008 R HN 0.228 nan 8.270 nan 0.000 0.414 1009 P HA 0.067 nan 4.420 nan 0.000 0.237 1009 P C -0.602 176.692 177.300 -0.010 0.000 1.788 1009 P CA 0.194 63.288 63.100 -0.009 0.000 1.061 1009 P CB 0.139 31.826 31.700 -0.022 0.000 1.967 1010 L N 2.907 124.129 121.223 -0.003 0.000 2.350 1010 L HA 0.471 4.794 4.340 -0.029 0.000 0.275 1010 L C 0.842 177.710 176.870 -0.003 0.000 1.099 1010 L CA -0.699 54.138 54.840 -0.004 0.000 0.808 1010 L CB 1.515 43.573 42.059 -0.001 0.000 1.149 1010 L HN 0.126 nan 8.230 nan 0.000 0.442 1011 V N -0.841 119.070 119.914 -0.006 0.000 3.130 1011 V HA 0.592 4.694 4.120 -0.029 0.000 0.310 1011 V C -0.276 175.817 176.094 -0.001 0.000 1.158 1011 V CA -0.693 61.605 62.300 -0.003 0.000 1.029 1011 V CB 1.875 33.693 31.823 -0.008 0.000 1.057 1011 V HN 0.626 nan 8.190 nan 0.000 0.436 1012 T N 3.674 118.230 114.554 0.004 0.000 2.837 1012 T HA 0.750 5.083 4.350 -0.029 0.000 0.285 1012 T C -0.122 174.581 174.700 0.005 0.000 0.984 1012 T CA -0.054 62.048 62.100 0.003 0.000 1.049 1012 T CB 0.730 69.603 68.868 0.007 0.000 0.947 1012 T HN 0.938 nan 8.240 nan 0.000 0.472 1013 I N -0.277 120.293 120.570 -0.000 0.000 2.785 1013 I HA 0.755 4.908 4.170 -0.029 0.000 0.302 1013 I C -0.816 175.298 176.117 -0.004 0.000 1.069 1013 I CA -1.212 60.088 61.300 0.000 0.000 1.045 1013 I CB 2.350 40.347 38.000 -0.006 0.000 1.236 1013 I HN 0.366 nan 8.210 nan 0.000 0.429 1014 K N 5.368 125.766 120.400 -0.003 0.000 2.426 1014 K HA 0.705 5.008 4.320 -0.029 0.000 0.254 1014 K C -1.933 174.659 176.600 -0.014 0.000 0.936 1014 K CA -0.691 55.591 56.287 -0.008 0.000 0.801 1014 K CB 2.355 34.852 32.500 -0.004 0.000 1.139 1014 K HN 0.847 nan 8.250 nan 0.000 0.424 1015 I N 2.426 122.981 120.570 -0.025 0.000 2.680 1015 I HA 0.311 4.464 4.170 -0.029 0.000 0.291 1015 I C 0.226 176.314 176.117 -0.047 0.000 1.244 1015 I CA 0.056 61.334 61.300 -0.036 0.000 1.042 1015 I CB 1.864 39.836 38.000 -0.047 0.000 1.277 1015 I HN 0.886 nan 8.210 nan 0.000 0.423 1016 G N 4.639 113.409 108.800 -0.049 0.000 2.283 1016 G HA2 -0.142 3.801 3.960 -0.029 0.000 0.280 1016 G HA3 -0.142 3.801 3.960 -0.029 0.000 0.280 1016 G C 1.043 175.922 174.900 -0.036 0.000 1.029 1016 G CA 0.587 45.655 45.100 -0.053 0.000 0.840 1016 G HN 2.112 nan 8.290 nan 0.000 0.505 1017 G N -2.125 106.660 108.800 -0.026 0.000 2.189 1017 G HA2 -0.258 3.685 3.960 -0.029 0.000 0.267 1017 G HA3 -0.258 3.685 3.960 -0.029 0.000 0.267 1017 G C 0.246 175.134 174.900 -0.019 0.000 0.975 1017 G CA 1.353 46.442 45.100 -0.018 0.000 0.644 1017 G HN 1.181 nan 8.290 nan 0.000 0.537 1018 Q N -0.816 118.970 119.800 -0.025 0.000 2.301 1018 Q HA 0.753 5.076 4.340 -0.029 0.000 0.267 1018 Q C 0.050 176.037 176.000 -0.020 0.000 1.035 1018 Q CA -0.834 54.955 55.803 -0.023 0.000 0.856 1018 Q CB 1.851 30.570 28.738 -0.031 0.000 1.337 1018 Q HN 0.312 nan 8.270 nan 0.000 0.450 1019 L N 1.870 123.083 121.223 -0.016 0.000 2.295 1019 L HA 0.571 4.894 4.340 -0.029 0.000 0.285 1019 L C -0.308 176.553 176.870 -0.015 0.000 1.035 1019 L CA -0.408 54.425 54.840 -0.013 0.000 0.806 1019 L CB 0.877 42.931 42.059 -0.008 0.000 1.214 1019 L HN 0.447 nan 8.230 nan 0.000 0.426 1020 K N 2.190 122.581 120.400 -0.015 0.000 2.509 1020 K HA 0.531 4.834 4.320 -0.029 0.000 0.266 1020 K C -1.281 175.311 176.600 -0.012 0.000 0.987 1020 K CA -0.975 55.303 56.287 -0.016 0.000 0.868 1020 K CB 2.680 35.166 32.500 -0.023 0.000 1.421 1020 K HN 0.466 nan 8.250 nan 0.000 0.444 1021 E N 0.424 120.617 120.200 -0.012 0.000 2.202 1021 E HA 0.653 4.986 4.350 -0.029 0.000 0.272 1021 E C -1.142 175.450 176.600 -0.013 0.000 0.951 1021 E CA -0.934 55.461 56.400 -0.010 0.000 0.813 1021 E CB 2.007 31.702 29.700 -0.008 0.000 1.151 1021 E HN 0.569 nan 8.360 nan 0.000 0.398 1022 A N 1.942 124.755 122.820 -0.012 0.000 2.587 1022 A HA 0.557 4.860 4.320 -0.029 0.000 0.293 1022 A C -1.756 175.819 177.584 -0.015 0.000 1.087 1022 A CA -0.704 51.324 52.037 -0.015 0.000 0.692 1022 A CB 1.268 20.258 19.000 -0.016 0.000 1.291 1022 A HN 0.445 nan 8.150 nan 0.000 0.407 1023 L N 1.185 122.397 121.223 -0.018 0.000 2.295 1023 L HA 0.582 4.904 4.340 -0.029 0.000 0.285 1023 L C -0.798 176.057 176.870 -0.024 0.000 1.035 1023 L CA -0.327 54.501 54.840 -0.021 0.000 0.806 1023 L CB 0.908 42.953 42.059 -0.023 0.000 1.214 1023 L HN 0.600 nan 8.230 nan 0.000 0.426 1024 L N 4.858 126.066 121.223 -0.026 0.000 2.325 1024 L HA 0.272 4.595 4.340 -0.029 0.000 0.284 1024 L C -0.556 176.293 176.870 -0.034 0.000 1.089 1024 L CA -0.047 54.775 54.840 -0.030 0.000 0.836 1024 L CB 0.445 42.485 42.059 -0.032 0.000 1.184 1024 L HN 0.608 nan 8.230 nan 0.000 0.444 1025 D N 1.918 122.298 120.400 -0.034 0.000 2.454 1025 D HA 0.115 4.737 4.640 -0.029 0.000 0.247 1025 D C 1.134 177.410 176.300 -0.040 0.000 1.129 1025 D CA -0.429 53.547 54.000 -0.039 0.000 0.877 1025 D CB 1.472 42.249 40.800 -0.037 0.000 1.082 1025 D HN 0.559 nan 8.370 nan 0.000 0.537 1026 T N -0.114 114.412 114.554 -0.047 0.000 3.007 1026 T HA 0.027 4.360 4.350 -0.029 0.000 0.270 1026 T C 1.700 176.372 174.700 -0.047 0.000 1.107 1026 T CA 0.628 62.700 62.100 -0.046 0.000 1.118 1026 T CB 0.047 68.883 68.868 -0.054 0.000 0.889 1026 T HN 0.319 nan 8.240 nan 0.000 0.506 1027 G N 0.637 109.406 108.800 -0.051 0.000 2.985 1027 G HA2 0.489 4.432 3.960 -0.029 0.000 0.209 1027 G HA3 0.489 4.432 3.960 -0.029 0.000 0.209 1027 G C 0.423 175.295 174.900 -0.046 0.000 1.165 1027 G CA 0.011 45.081 45.100 -0.051 0.000 0.776 1027 G HN 0.804 nan 8.290 nan 0.000 0.541 1028 A N 0.375 123.171 122.820 -0.041 0.000 2.260 1028 A HA 0.540 4.842 4.320 -0.029 0.000 0.314 1028 A C 0.649 178.217 177.584 -0.027 0.000 1.257 1028 A CA -0.493 51.522 52.037 -0.037 0.000 0.871 1028 A CB 0.908 19.887 19.000 -0.034 0.000 1.166 1028 A HN 0.036 nan 8.150 nan 0.000 0.522 1029 D N 0.933 121.318 120.400 -0.025 0.000 2.117 1029 D HA -0.043 4.579 4.640 -0.029 0.000 0.198 1029 D C -0.113 176.183 176.300 -0.007 0.000 0.982 1029 D CA 1.559 55.550 54.000 -0.014 0.000 0.828 1029 D CB 0.200 40.994 40.800 -0.010 0.000 0.967 1029 D HN 0.607 nan 8.370 nan 0.000 0.464 1030 D N -0.552 119.843 120.400 -0.007 0.000 2.299 1030 D HA 0.267 4.890 4.640 -0.029 0.000 0.243 1030 D C -0.326 175.973 176.300 -0.002 0.000 0.982 1030 D CA -0.303 53.698 54.000 0.002 0.000 0.924 1030 D CB 1.437 42.242 40.800 0.009 0.000 1.238 1030 D HN -0.277 nan 8.370 nan 0.000 0.484 1031 T N 0.582 115.139 114.554 0.006 0.000 2.771 1031 T HA 0.462 4.794 4.350 -0.029 0.000 0.291 1031 T C -0.181 174.522 174.700 0.005 0.000 0.954 1031 T CA -0.453 61.648 62.100 0.002 0.000 1.045 1031 T CB 0.679 69.550 68.868 0.005 0.000 0.917 1031 T HN 0.033 nan 8.240 nan 0.000 0.484 1032 V N 5.483 125.394 119.914 -0.005 0.000 2.525 1032 V HA 0.517 4.619 4.120 -0.029 0.000 0.299 1032 V C -0.407 175.677 176.094 -0.016 0.000 1.034 1032 V CA -0.888 61.408 62.300 -0.006 0.000 0.863 1032 V CB 1.553 33.369 31.823 -0.011 0.000 0.999 1032 V HN 0.725 nan 8.190 nan 0.000 0.423 1033 L N 2.795 124.005 121.223 -0.021 0.000 2.342 1033 L HA 0.600 4.923 4.340 -0.029 0.000 0.271 1033 L C 0.482 177.329 176.870 -0.038 0.000 1.008 1033 L CA -0.765 54.055 54.840 -0.033 0.000 0.818 1033 L CB 2.075 44.106 42.059 -0.047 0.000 1.296 1033 L HN 0.602 nan 8.230 nan 0.000 0.427 1034 E N 0.694 120.871 120.200 -0.038 0.000 2.442 1034 E HA -0.045 4.288 4.350 -0.029 0.000 0.260 1034 E C -0.419 176.150 176.600 -0.050 0.000 1.148 1034 E CA -0.207 56.170 56.400 -0.038 0.000 0.976 1034 E CB 0.497 30.177 29.700 -0.033 0.000 0.967 1034 E HN 0.355 nan 8.360 nan 0.000 0.454 1035 E N 1.810 121.980 120.200 -0.051 0.000 2.652 1035 E HA -0.052 4.281 4.350 -0.029 0.000 0.255 1035 E C -0.561 176.001 176.600 -0.064 0.000 0.952 1035 E CA 0.914 57.277 56.400 -0.062 0.000 0.947 1035 E CB 0.058 29.726 29.700 -0.053 0.000 0.912 1035 E HN 0.413 nan 8.360 nan 0.000 0.489 1036 M N 1.238 120.788 119.600 -0.082 0.000 2.732 1036 M HA 0.367 4.830 4.480 -0.029 0.000 0.272 1036 M C -0.972 175.267 176.300 -0.101 0.000 1.203 1036 M CA -0.905 54.345 55.300 -0.083 0.000 0.841 1036 M CB 1.706 34.251 32.600 -0.092 0.000 1.685 1036 M HN 0.189 nan 8.290 nan 0.000 0.492 1037 S N 1.613 117.263 115.700 -0.083 0.000 2.439 1037 S HA 0.688 5.141 4.470 -0.029 0.000 0.282 1037 S C -1.027 173.503 174.600 -0.116 0.000 1.170 1037 S CA -0.513 57.643 58.200 -0.074 0.000 1.054 1037 S CB -0.186 62.990 63.200 -0.040 0.000 0.956 1037 S HN 0.585 nan 8.310 nan 0.000 0.490 1038 L N 6.650 127.775 121.223 -0.164 0.000 2.401 1038 L HA 0.592 4.914 4.340 -0.029 0.000 0.266 1038 L C -1.821 175.000 176.870 -0.081 0.000 0.991 1038 L CA -1.929 52.764 54.840 -0.244 0.000 0.818 1038 L CB 2.368 44.026 42.059 -0.669 0.000 1.321 1038 L HN 0.563 nan 8.230 nan 0.000 0.413 1039 P HA 0.420 nan 4.420 nan 0.000 0.277 1039 P C -0.013 177.410 177.300 0.205 0.000 1.271 1039 P CA 0.140 63.292 63.100 0.086 0.000 0.795 1039 P CB 0.936 32.665 31.700 0.049 0.000 1.101 1040 G N 0.145 109.067 108.800 0.203 0.000 2.828 1040 G HA2 -0.124 3.819 3.960 -0.029 0.000 0.463 1040 G HA3 -0.124 3.819 3.960 -0.029 0.000 0.463 1040 G C -0.393 174.678 174.900 0.286 0.000 1.394 1040 G CA -0.155 45.081 45.100 0.227 0.000 0.862 1040 G HN 1.013 nan 8.290 nan 0.000 0.540 1041 R N -0.442 120.150 120.500 0.153 0.000 2.549 1041 R HA 0.822 5.145 4.340 -0.029 0.000 0.267 1041 R C 0.435 176.681 176.300 -0.089 0.000 1.045 1041 R CA -0.373 55.741 56.100 0.025 0.000 1.115 1041 R CB 1.172 31.420 30.300 -0.088 0.000 1.121 1041 R HN 1.258 nan 8.270 nan 0.000 0.543 1042 W N -0.690 120.390 121.300 -0.367 0.000 3.040 1042 W HA 0.591 5.246 4.660 -0.008 0.000 0.344 1042 W C -1.647 174.702 176.519 -0.283 0.000 1.201 1042 W CA -1.312 55.690 57.345 -0.572 0.000 1.119 1042 W CB 1.000 29.864 29.460 -0.994 0.000 1.478 1042 W HN 0.468 nan 8.180 nan 0.000 0.586 1043 K N 1.243 121.675 120.400 0.052 0.000 2.535 1043 K HA 0.373 4.676 4.320 -0.029 0.000 0.250 1043 K C -2.686 174.054 176.600 0.233 0.000 0.948 1043 K CA -1.706 54.571 56.287 -0.017 0.000 0.796 1043 K CB 2.802 35.270 32.500 -0.053 0.000 1.216 1043 K HN -0.107 nan 8.250 nan 0.000 0.432 1044 P HA -0.041 nan 4.420 nan 0.000 0.269 1044 P C -1.004 176.388 177.300 0.153 0.000 1.205 1044 P CA 0.187 63.459 63.100 0.287 0.000 0.780 1044 P CB 0.497 32.323 31.700 0.210 0.000 0.858 1045 K N 0.989 121.468 120.400 0.132 0.000 2.685 1045 K HA 0.468 4.771 4.320 -0.029 0.000 0.290 1045 K C -1.762 174.897 176.600 0.099 0.000 1.018 1045 K CA -0.621 55.725 56.287 0.099 0.000 0.860 1045 K CB 1.107 33.662 32.500 0.091 0.000 1.498 1045 K HN 0.340 nan 8.250 nan 0.000 0.390 1046 M N 4.362 124.029 119.600 0.112 0.000 2.327 1046 M HA 0.453 4.916 4.480 -0.029 0.000 0.298 1046 M C -0.493 175.927 176.300 0.200 0.000 1.065 1046 M CA -0.932 54.464 55.300 0.160 0.000 0.916 1046 M CB 1.605 34.309 32.600 0.172 0.000 1.630 1046 M HN 0.527 nan 8.290 nan 0.000 0.442 1047 I N -0.636 120.027 120.570 0.155 0.000 2.693 1047 I HA 1.005 5.158 4.170 -0.029 0.000 0.303 1047 I C 0.048 176.092 176.117 -0.122 0.000 1.025 1047 I CA -0.829 60.503 61.300 0.054 0.000 1.086 1047 I CB 1.982 39.982 38.000 -0.001 0.000 1.268 1047 I HN 0.656 nan 8.210 nan 0.000 0.440 1048 G N 1.643 110.207 108.800 -0.394 0.000 2.441 1048 G HA2 0.759 4.701 3.960 -0.029 0.000 0.334 1048 G HA3 0.759 4.701 3.960 -0.029 0.000 0.334 1048 G C -0.617 173.990 174.900 -0.488 0.000 1.161 1048 G CA -0.608 43.923 45.100 -0.949 0.000 0.935 1048 G HN 1.091 nan 8.290 nan 0.000 0.488 1049 G N -0.789 107.736 108.800 -0.458 0.000 2.827 1049 G HA2 0.416 4.359 3.960 -0.029 0.000 0.296 1049 G HA3 0.416 4.359 3.960 -0.029 0.000 0.296 1049 G C 0.615 175.402 174.900 -0.189 0.000 1.362 1049 G CA -0.486 44.470 45.100 -0.240 0.000 0.809 1049 G HN 0.652 nan 8.290 nan 0.000 0.522 1050 I N 0.036 120.537 120.570 -0.115 0.000 2.361 1050 I HA 0.019 4.172 4.170 -0.029 0.000 0.251 1050 I C 2.223 178.307 176.117 -0.056 0.000 1.133 1050 I CA 1.949 63.202 61.300 -0.078 0.000 1.413 1050 I CB 0.144 38.110 38.000 -0.057 0.000 1.073 1050 I HN 0.512 nan 8.210 nan 0.000 0.424 1051 G N -0.441 108.328 108.800 -0.053 0.000 3.042 1051 G HA2 0.479 4.422 3.960 -0.029 0.000 0.212 1051 G HA3 0.479 4.422 3.960 -0.029 0.000 0.212 1051 G C 0.571 175.474 174.900 0.005 0.000 1.166 1051 G CA 0.458 45.546 45.100 -0.020 0.000 0.767 1051 G HN 0.684 nan 8.290 nan 0.000 0.546 1052 G N -0.690 108.096 108.800 -0.023 0.000 2.225 1052 G HA2 0.179 4.122 3.960 -0.029 0.000 0.203 1052 G HA3 0.179 4.122 3.960 -0.029 0.000 0.203 1052 G C -1.252 173.634 174.900 -0.023 0.000 1.335 1052 G CA -0.955 44.197 45.100 0.086 0.000 1.183 1052 G HN 0.182 nan 8.290 nan 0.000 0.488 1053 F N 0.871 120.821 119.950 -0.001 0.000 2.561 1053 F HA 0.849 5.360 4.527 -0.028 0.000 0.321 1053 F C 0.729 176.529 175.800 0.001 0.000 1.065 1053 F CA -0.610 57.390 58.000 0.001 0.000 0.934 1053 F CB 2.030 41.032 39.000 0.003 0.000 1.215 1053 F HN 0.664 nan 8.300 nan 0.000 0.471 1054 I N -0.718 119.955 120.570 0.171 0.000 2.828 1054 I HA 0.574 4.726 4.170 -0.029 0.000 0.302 1054 I C -1.150 175.027 176.117 0.100 0.000 1.101 1054 I CA -1.094 60.266 61.300 0.100 0.000 1.031 1054 I CB 2.275 40.299 38.000 0.041 0.000 1.231 1054 I HN 0.513 nan 8.210 nan 0.000 0.427 1055 K N 4.224 124.666 120.400 0.069 0.000 2.174 1055 K HA 0.735 5.037 4.320 -0.029 0.000 0.275 1055 K C -0.923 175.695 176.600 0.030 0.000 1.015 1055 K CA -0.516 55.808 56.287 0.061 0.000 0.933 1055 K CB 1.636 34.167 32.500 0.051 0.000 1.025 1055 K HN 0.745 nan 8.250 nan 0.000 0.463 1056 V N 0.168 120.102 119.914 0.033 0.000 3.188 1056 V HA 0.587 4.690 4.120 -0.029 0.000 0.305 1056 V C -1.324 174.765 176.094 -0.008 0.000 1.232 1056 V CA -1.281 61.018 62.300 -0.002 0.000 1.043 1056 V CB 1.771 33.606 31.823 0.020 0.000 1.068 1056 V HN 0.843 nan 8.190 nan 0.000 0.439 1057 R N 1.595 122.045 120.500 -0.083 0.000 2.368 1057 R HA 0.564 4.886 4.340 -0.029 0.000 0.302 1057 R C -0.713 175.631 176.300 0.073 0.000 1.002 1057 R CA -0.503 55.528 56.100 -0.115 0.000 0.929 1057 R CB 1.844 31.774 30.300 -0.617 0.000 1.073 1057 R HN 0.905 nan 8.270 nan 0.000 0.464 1058 Q N 2.914 122.773 119.800 0.097 0.000 2.307 1058 Q HA 0.270 4.592 4.340 -0.029 0.000 0.262 1058 Q C -1.597 174.407 176.000 0.007 0.000 0.961 1058 Q CA -0.535 55.331 55.803 0.106 0.000 0.882 1058 Q CB 0.920 29.713 28.738 0.092 0.000 1.264 1058 Q HN 0.520 nan 8.270 nan 0.000 0.446 1059 Y N 2.123 122.489 120.300 0.109 0.000 2.376 1059 Y HA 0.371 4.908 4.550 -0.022 0.000 0.340 1059 Y C -0.637 175.303 175.900 0.068 0.000 0.965 1059 Y CA -0.780 57.382 58.100 0.104 0.000 1.078 1059 Y CB 1.975 40.483 38.460 0.080 0.000 1.193 1059 Y HN 0.678 nan 8.280 nan 0.000 0.452 1060 D N 1.184 121.702 120.400 0.198 0.000 2.384 1060 D HA 0.307 4.930 4.640 -0.029 0.000 0.250 1060 D C -0.628 175.741 176.300 0.114 0.000 1.029 1060 D CA -0.215 53.860 54.000 0.126 0.000 0.990 1060 D CB 0.815 41.662 40.800 0.079 0.000 1.175 1060 D HN 0.386 nan 8.370 nan 0.000 0.532 1061 Q N -0.321 119.527 119.800 0.079 0.000 2.461 1061 Q HA -0.174 4.149 4.340 -0.029 0.000 0.273 1061 Q C -0.570 175.468 176.000 0.063 0.000 1.163 1061 Q CA 0.628 56.469 55.803 0.062 0.000 0.929 1061 Q CB -1.581 27.191 28.738 0.057 0.000 1.334 1061 Q HN 0.385 nan 8.270 nan 0.000 0.499 1062 I N 1.295 121.905 120.570 0.066 0.000 2.371 1062 I HA 0.183 4.336 4.170 -0.029 0.000 0.290 1062 I C 0.776 176.907 176.117 0.022 0.000 1.028 1062 I CA -1.100 60.225 61.300 0.042 0.000 1.345 1062 I CB 0.725 38.742 38.000 0.027 0.000 1.407 1062 I HN 0.186 nan 8.210 nan 0.000 0.501 1063 L N 8.836 130.067 121.223 0.013 0.000 2.331 1063 L HA 0.460 4.783 4.340 -0.029 0.000 0.278 1063 L C -0.389 176.482 176.870 0.002 0.000 1.106 1063 L CA 0.539 55.385 54.840 0.010 0.000 0.824 1063 L CB 0.191 42.255 42.059 0.008 0.000 1.142 1063 L HN 0.353 nan 8.230 nan 0.000 0.443 1064 I N 4.251 124.826 120.570 0.007 0.000 2.686 1064 I HA 0.376 4.529 4.170 -0.029 0.000 0.295 1064 I C -0.709 175.417 176.117 0.016 0.000 1.114 1064 I CA -0.718 60.585 61.300 0.005 0.000 1.038 1064 I CB 2.185 40.186 38.000 0.002 0.000 1.238 1064 I HN 0.551 nan 8.210 nan 0.000 0.420 1065 E N 6.045 126.255 120.200 0.016 0.000 2.129 1065 E HA 0.541 4.874 4.350 -0.029 0.000 0.268 1065 E C -1.082 175.540 176.600 0.036 0.000 0.900 1065 E CA -0.515 55.903 56.400 0.030 0.000 0.755 1065 E CB 2.555 32.268 29.700 0.021 0.000 1.117 1065 E HN 0.402 nan 8.360 nan 0.000 0.410 1066 I N 2.284 122.889 120.570 0.060 0.000 2.355 1066 I HA 0.134 4.287 4.170 -0.029 0.000 0.288 1066 I C 0.093 176.256 176.117 0.076 0.000 0.999 1066 I CA -0.744 60.583 61.300 0.045 0.000 1.163 1066 I CB 1.249 39.262 38.000 0.021 0.000 1.316 1066 I HN 0.721 nan 8.210 nan 0.000 0.454 1067 C N 5.639 124.974 119.300 0.059 0.000 4.114 1067 C HA -0.178 4.265 4.460 -0.029 0.000 0.300 1067 C C 1.656 176.751 174.990 0.175 0.000 1.423 1067 C CA 0.822 59.890 59.018 0.082 0.000 2.034 1067 C CB -2.508 25.260 27.740 0.046 0.000 1.299 1067 C HN 1.296 nan 8.230 nan 0.000 0.727 1068 G N -1.335 107.540 108.800 0.124 0.000 2.253 1068 G HA2 -0.250 3.693 3.960 -0.029 0.000 0.251 1068 G HA3 -0.250 3.693 3.960 -0.029 0.000 0.251 1068 G C -0.273 174.651 174.900 0.039 0.000 0.998 1068 G CA 0.629 45.780 45.100 0.085 0.000 0.621 1068 G HN 0.829 nan 8.290 nan 0.000 0.524 1069 H N 1.492 120.563 119.070 0.001 0.000 2.552 1069 H HA 0.583 5.122 4.556 -0.029 0.000 0.311 1069 H C 0.563 175.892 175.328 0.001 0.000 1.071 1069 H CA -0.154 55.896 56.048 0.002 0.000 1.307 1069 H CB 0.901 30.665 29.762 0.003 0.000 1.416 1069 H HN 0.300 nan 8.280 nan 0.000 0.464 1070 K N 1.883 122.320 120.400 0.061 0.000 2.185 1070 K HA 0.714 5.017 4.320 -0.029 0.000 0.271 1070 K C -0.440 176.191 176.600 0.051 0.000 1.013 1070 K CA -0.577 55.735 56.287 0.041 0.000 0.943 1070 K CB 1.211 33.717 32.500 0.011 0.000 0.998 1070 K HN 0.674 nan 8.250 nan 0.000 0.468 1071 A N 2.585 125.428 122.820 0.039 0.000 2.604 1071 A HA 0.632 4.935 4.320 -0.029 0.000 0.295 1071 A C -1.334 176.266 177.584 0.026 0.000 1.067 1071 A CA -0.757 51.301 52.037 0.035 0.000 0.683 1071 A CB 1.087 20.109 19.000 0.037 0.000 1.281 1071 A HN 0.630 nan 8.150 nan 0.000 0.407 1072 I N 0.930 121.516 120.570 0.026 0.000 2.545 1072 I HA 0.728 4.881 4.170 -0.029 0.000 0.292 1072 I C 0.535 176.670 176.117 0.030 0.000 1.040 1072 I CA -0.189 61.127 61.300 0.027 0.000 1.068 1072 I CB 2.385 40.401 38.000 0.026 0.000 1.251 1072 I HN 1.084 nan 8.210 nan 0.000 0.424 1073 G N 3.144 111.965 108.800 0.035 0.000 2.341 1073 G HA2 0.268 4.211 3.960 -0.029 0.000 0.299 1073 G HA3 0.268 4.211 3.960 -0.029 0.000 0.299 1073 G C -1.333 173.599 174.900 0.054 0.000 1.274 1073 G CA -0.507 44.617 45.100 0.040 0.000 0.853 1073 G HN 0.352 nan 8.290 nan 0.000 0.493 1074 T N 0.079 114.668 114.554 0.057 0.000 2.897 1074 T HA 0.548 4.881 4.350 -0.029 0.000 0.294 1074 T C -0.313 174.431 174.700 0.074 0.000 1.004 1074 T CA -0.004 62.144 62.100 0.079 0.000 1.106 1074 T CB 1.398 70.308 68.868 0.070 0.000 0.949 1074 T HN 0.600 nan 8.240 nan 0.000 0.520 1075 V N 4.487 124.465 119.914 0.106 0.000 2.638 1075 V HA 0.458 4.561 4.120 -0.029 0.000 0.306 1075 V C -0.418 175.758 176.094 0.136 0.000 1.052 1075 V CA -0.881 61.467 62.300 0.081 0.000 0.885 1075 V CB 1.805 33.647 31.823 0.032 0.000 0.999 1075 V HN 0.697 nan 8.190 nan 0.000 0.424 1076 L N 4.719 125.996 121.223 0.090 0.000 2.334 1076 L HA 0.786 5.109 4.340 -0.029 0.000 0.275 1076 L C -0.797 176.111 176.870 0.063 0.000 1.036 1076 L CA -0.924 53.978 54.840 0.103 0.000 0.807 1076 L CB 1.915 44.011 42.059 0.062 0.000 1.231 1076 L HN 0.319 nan 8.230 nan 0.000 0.438 1077 V N 1.235 121.189 119.914 0.066 0.000 2.577 1077 V HA 0.922 5.025 4.120 -0.029 0.000 0.303 1077 V C 0.210 176.281 176.094 -0.038 0.000 1.042 1077 V CA -0.227 62.072 62.300 -0.003 0.000 0.872 1077 V CB 1.376 33.188 31.823 -0.018 0.000 0.998 1077 V HN 1.033 nan 8.190 nan 0.000 0.423 1078 G N 4.714 113.488 108.800 -0.043 0.000 2.428 1078 G HA2 0.457 4.400 3.960 -0.029 0.000 0.305 1078 G HA3 0.457 4.400 3.960 -0.029 0.000 0.305 1078 G C -2.936 171.943 174.900 -0.035 0.000 1.260 1078 G CA -0.350 44.721 45.100 -0.047 0.000 0.853 1078 G HN 0.393 nan 8.290 nan 0.000 0.480 1079 P HA 0.151 nan 4.420 nan 0.000 0.246 1079 P C 0.357 177.647 177.300 -0.016 0.000 1.686 1079 P CA 0.394 63.483 63.100 -0.018 0.000 0.867 1079 P CB -0.357 31.337 31.700 -0.010 0.000 1.733 1080 T N 2.024 116.566 114.554 -0.020 0.000 2.884 1080 T HA 0.178 4.510 4.350 -0.029 0.000 0.298 1080 T C -0.945 173.743 174.700 -0.021 0.000 0.998 1080 T CA -1.732 60.355 62.100 -0.021 0.000 1.124 1080 T CB 0.590 69.444 68.868 -0.024 0.000 0.931 1080 T HN 0.049 nan 8.240 nan 0.000 0.531 1081 P HA -0.019 nan 4.420 nan 0.000 0.218 1081 P C 0.293 177.582 177.300 -0.019 0.000 1.148 1081 P CA 0.995 64.084 63.100 -0.019 0.000 0.822 1081 P CB -0.150 31.539 31.700 -0.019 0.000 0.784 1082 V N -4.875 115.026 119.914 -0.022 0.000 3.188 1082 V HA 0.495 4.597 4.120 -0.029 0.000 0.305 1082 V C -0.830 175.250 176.094 -0.023 0.000 1.232 1082 V CA -1.478 60.809 62.300 -0.021 0.000 1.043 1082 V CB 1.573 33.384 31.823 -0.020 0.000 1.068 1082 V HN -0.216 nan 8.190 nan 0.000 0.439 1083 N N 1.698 120.384 118.700 -0.023 0.000 2.470 1083 N HA 0.567 5.289 4.740 -0.029 0.000 0.268 1083 N C -0.848 174.648 175.510 -0.022 0.000 1.136 1083 N CA 0.209 53.245 53.050 -0.024 0.000 0.961 1083 N CB 1.206 39.679 38.487 -0.023 0.000 1.067 1083 N HN 0.711 nan 8.380 nan 0.000 0.468 1084 I N 3.022 123.579 120.570 -0.022 0.000 2.465 1084 I HA 0.308 4.461 4.170 -0.029 0.000 0.291 1084 I C -0.265 175.840 176.117 -0.019 0.000 1.014 1084 I CA -0.740 60.546 61.300 -0.023 0.000 1.093 1084 I CB 1.808 39.792 38.000 -0.026 0.000 1.267 1084 I HN 0.165 nan 8.210 nan 0.000 0.431 1085 I N 5.364 125.922 120.570 -0.020 0.000 2.312 1085 I HA 0.381 4.534 4.170 -0.029 0.000 0.290 1085 I C 0.783 176.889 176.117 -0.018 0.000 1.008 1085 I CA -0.005 61.285 61.300 -0.016 0.000 1.226 1085 I CB 0.648 38.638 38.000 -0.017 0.000 1.371 1085 I HN 0.610 nan 8.210 nan 0.000 0.468 1086 G N 5.559 114.351 108.800 -0.014 0.000 2.531 1086 G HA2 0.399 4.342 3.960 -0.029 0.000 0.313 1086 G HA3 0.399 4.342 3.960 -0.029 0.000 0.313 1086 G C 0.840 175.733 174.900 -0.012 0.000 1.238 1086 G CA -0.544 44.547 45.100 -0.015 0.000 0.994 1086 G HN 0.576 nan 8.290 nan 0.000 0.493 1087 R N 0.134 120.627 120.500 -0.012 0.000 2.159 1087 R HA -0.134 4.189 4.340 -0.029 0.000 0.237 1087 R C 2.382 178.681 176.300 -0.002 0.000 1.131 1087 R CA 1.372 57.466 56.100 -0.009 0.000 0.982 1087 R CB -0.152 30.142 30.300 -0.010 0.000 0.868 1087 R HN 0.723 nan 8.270 nan 0.000 0.453 1088 N N 1.131 119.833 118.700 0.002 0.000 2.272 1088 N HA -0.201 4.521 4.740 -0.029 0.000 0.185 1088 N C 1.501 177.017 175.510 0.010 0.000 1.014 1088 N CA 1.429 54.484 53.050 0.009 0.000 0.870 1088 N CB -0.137 38.358 38.487 0.014 0.000 0.975 1088 N HN 0.311 nan 8.380 nan 0.000 0.433 1089 L N -0.156 121.071 121.223 0.007 0.000 2.425 1089 L HA 0.214 4.536 4.340 -0.029 0.000 0.215 1089 L C 2.461 179.333 176.870 0.002 0.000 1.065 1089 L CA -0.025 54.819 54.840 0.008 0.000 0.842 1089 L CB -0.108 41.956 42.059 0.007 0.000 1.033 1089 L HN -0.017 nan 8.230 nan 0.000 0.474 1090 L N 0.243 121.463 121.223 -0.006 0.000 2.079 1090 L HA -0.220 4.102 4.340 -0.029 0.000 0.210 1090 L C 2.760 179.624 176.870 -0.010 0.000 1.081 1090 L CA 2.045 56.877 54.840 -0.015 0.000 0.752 1090 L CB -1.016 41.031 42.059 -0.019 0.000 0.896 1090 L HN 0.463 nan 8.230 nan 0.000 0.433 1091 T N -3.890 110.663 114.554 -0.002 0.000 2.867 1091 T HA -0.229 4.104 4.350 -0.029 0.000 0.268 1091 T C 1.780 176.487 174.700 0.011 0.000 1.057 1091 T CA 0.957 63.059 62.100 0.004 0.000 1.136 1091 T CB -0.231 68.641 68.868 0.007 0.000 0.874 1091 T HN 0.192 nan 8.240 nan 0.000 0.466 1092 Q N 1.145 120.954 119.800 0.015 0.000 2.224 1092 Q HA 0.174 4.496 4.340 -0.029 0.000 0.203 1092 Q C 2.008 178.033 176.000 0.041 0.000 0.970 1092 Q CA 1.033 56.853 55.803 0.028 0.000 0.865 1092 Q CB -0.479 28.277 28.738 0.030 0.000 0.922 1092 Q HN 0.929 nan 8.270 nan 0.000 0.445 1093 I N -5.049 115.535 120.570 0.023 0.000 3.914 1093 I HA 0.447 4.599 4.170 -0.029 0.000 0.333 1093 I C 0.710 176.813 176.117 -0.024 0.000 1.449 1093 I CA 0.262 61.572 61.300 0.017 0.000 1.135 1093 I CB -0.002 37.968 38.000 -0.050 0.000 1.073 1093 I HN 0.109 nan 8.210 nan 0.000 0.401 1094 G N 1.657 110.457 108.800 -0.001 0.000 2.249 1094 G HA2 -0.293 3.649 3.960 -0.029 0.000 0.273 1094 G HA3 -0.293 3.649 3.960 -0.029 0.000 0.273 1094 G C 0.224 175.108 174.900 -0.026 0.000 1.036 1094 G CA 0.622 45.719 45.100 -0.005 0.000 0.824 1094 G HN 0.811 nan 8.290 nan 0.000 0.504 1095 M N -0.395 119.184 119.600 -0.036 0.000 2.243 1095 M HA 0.805 5.268 4.480 -0.029 0.000 0.341 1095 M C 0.887 177.177 176.300 -0.017 0.000 1.130 1095 M CA 0.909 56.186 55.300 -0.038 0.000 1.162 1095 M CB 0.298 32.873 32.600 -0.042 0.000 1.497 1095 M HN 1.875 nan 8.290 nan 0.000 0.456 1096 T N 0.083 114.631 114.554 -0.010 0.000 2.868 1096 T HA 0.798 5.131 4.350 -0.029 0.000 0.306 1096 T C -0.915 173.793 174.700 0.013 0.000 1.224 1096 T CA -0.790 61.313 62.100 0.006 0.000 1.012 1096 T CB 0.855 69.733 68.868 0.016 0.000 1.221 1096 T HN 0.880 nan 8.240 nan 0.000 0.499 1097 L N 1.801 123.043 121.223 0.032 0.000 2.322 1097 L HA 0.596 4.919 4.340 -0.029 0.000 0.279 1097 L C -0.120 176.821 176.870 0.119 0.000 1.036 1097 L CA -0.966 53.901 54.840 0.045 0.000 0.807 1097 L CB 1.242 43.311 42.059 0.017 0.000 1.226 1097 L HN 0.681 nan 8.230 nan 0.000 0.433 1098 N N 3.726 122.507 118.700 0.136 0.000 2.352 1098 N HA 0.590 5.313 4.740 -0.029 0.000 0.291 1098 N C -1.206 174.458 175.510 0.256 0.000 1.040 1098 N CA -0.288 52.862 53.050 0.166 0.000 0.864 1098 N CB 2.660 41.193 38.487 0.077 0.000 1.440 1098 N HN 0.467 nan 8.380 nan 0.000 0.483 1099 F N 0.000 119.940 119.950 -0.017 0.000 2.286 1099 F HA 0.000 4.510 4.527 -0.029 0.000 0.279 1099 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 1099 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574