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 2pc0_1_A DATA FIRST_RESID 1001 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.302 177.300 0.003 0.000 1.155 1001 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1001 P CB 0.000 31.711 31.700 0.018 0.000 0.726 1002 Q N 0.876 120.687 119.800 0.018 0.000 2.325 1002 Q HA 0.675 5.006 4.340 -0.014 0.000 0.262 1002 Q C -1.127 174.890 176.000 0.028 0.000 0.968 1002 Q CA -0.624 55.191 55.803 0.020 0.000 0.877 1002 Q CB 0.953 29.709 28.738 0.030 0.000 1.253 1002 Q HN 0.399 nan 8.270 nan 0.000 0.448 1003 I N 4.149 124.732 120.570 0.023 0.000 2.382 1003 I HA 0.266 4.428 4.170 -0.014 0.000 0.286 1003 I C 0.419 176.556 176.117 0.033 0.000 1.002 1003 I CA -0.732 60.586 61.300 0.030 0.000 1.135 1003 I CB 1.797 39.805 38.000 0.014 0.000 1.288 1003 I HN 0.708 nan 8.210 nan 0.000 0.448 1004 T N 3.561 118.155 114.554 0.066 0.000 2.816 1004 T HA 0.481 4.822 4.350 -0.014 0.000 0.282 1004 T C 0.410 175.123 174.700 0.022 0.000 0.993 1004 T CA -0.514 61.622 62.100 0.059 0.000 0.994 1004 T CB 1.329 70.319 68.868 0.203 0.000 1.025 1004 T HN 0.493 nan 8.240 nan 0.000 0.529 1005 L N -0.279 120.874 121.223 -0.116 0.000 3.168 1005 L HA 0.332 4.663 4.340 -0.014 0.000 0.277 1005 L C 1.063 177.835 176.870 -0.163 0.000 1.245 1005 L CA -0.595 54.164 54.840 -0.135 0.000 1.035 1005 L CB -0.118 41.835 42.059 -0.177 0.000 1.399 1005 L HN 0.761 nan 8.230 nan 0.000 0.580 1006 W N 0.966 122.259 121.300 -0.012 0.000 2.363 1006 W HA -0.094 4.570 4.660 0.006 0.000 0.296 1006 W C 1.289 177.802 176.519 -0.011 0.000 1.212 1006 W CA 0.624 57.962 57.345 -0.012 0.000 1.260 1006 W CB 0.109 29.564 29.460 -0.008 0.000 1.131 1006 W HN -0.057 nan 8.180 nan 0.000 0.530 1007 K N 0.516 121.040 120.400 0.208 0.000 2.258 1007 K HA 0.398 4.710 4.320 -0.014 0.000 0.236 1007 K C -0.160 176.475 176.600 0.058 0.000 1.008 1007 K CA -1.109 55.247 56.287 0.114 0.000 0.869 1007 K CB 0.781 33.341 32.500 0.099 0.000 1.171 1007 K HN -0.180 nan 8.250 nan 0.000 0.447 1008 R N 2.061 122.584 120.500 0.038 0.000 2.489 1008 R HA 0.061 4.393 4.340 -0.014 0.000 0.287 1008 R C -1.903 174.409 176.300 0.019 0.000 1.053 1008 R CA -1.212 54.899 56.100 0.018 0.000 1.036 1008 R CB -0.067 30.241 30.300 0.013 0.000 0.966 1008 R HN 0.265 nan 8.270 nan 0.000 0.432 1009 P HA 0.035 nan 4.420 nan 0.000 0.237 1009 P C -0.678 176.627 177.300 0.008 0.000 1.788 1009 P CA 0.227 63.333 63.100 0.010 0.000 1.061 1009 P CB 0.047 31.747 31.700 -0.000 0.000 1.967 1010 L N 2.609 123.840 121.223 0.012 0.000 2.305 1010 L HA 0.420 4.751 4.340 -0.014 0.000 0.281 1010 L C 0.943 177.820 176.870 0.011 0.000 1.085 1010 L CA -0.677 54.169 54.840 0.010 0.000 0.813 1010 L CB 1.294 43.359 42.059 0.011 0.000 1.157 1010 L HN 0.096 nan 8.230 nan 0.000 0.436 1011 V N -0.668 119.252 119.914 0.009 0.000 3.102 1011 V HA 0.590 4.702 4.120 -0.014 0.000 0.312 1011 V C -0.056 176.045 176.094 0.011 0.000 1.135 1011 V CA -0.695 61.612 62.300 0.012 0.000 1.022 1011 V CB 1.868 33.697 31.823 0.010 0.000 1.056 1011 V HN 0.630 nan 8.190 nan 0.000 0.436 1012 T N 4.250 118.813 114.554 0.014 0.000 2.832 1012 T HA 0.648 4.990 4.350 -0.014 0.000 0.296 1012 T C 0.012 174.721 174.700 0.014 0.000 0.968 1012 T CA 0.164 62.271 62.100 0.012 0.000 1.107 1012 T CB 0.387 69.263 68.868 0.013 0.000 0.916 1012 T HN 0.934 nan 8.240 nan 0.000 0.517 1013 I N -0.384 120.192 120.570 0.009 0.000 2.740 1013 I HA 0.684 4.846 4.170 -0.014 0.000 0.303 1013 I C -0.672 175.448 176.117 0.005 0.000 1.044 1013 I CA -1.215 60.091 61.300 0.010 0.000 1.064 1013 I CB 1.953 39.957 38.000 0.006 0.000 1.249 1013 I HN 0.258 nan 8.210 nan 0.000 0.433 1014 K N 5.900 126.303 120.400 0.006 0.000 2.274 1014 K HA 0.719 5.031 4.320 -0.014 0.000 0.262 1014 K C -1.240 175.357 176.600 -0.006 0.000 0.961 1014 K CA -0.632 55.654 56.287 -0.000 0.000 0.833 1014 K CB 2.486 34.987 32.500 0.002 0.000 1.102 1014 K HN 0.696 nan 8.250 nan 0.000 0.436 1015 I N -0.476 120.084 120.570 -0.015 0.000 2.743 1015 I HA 0.247 4.409 4.170 -0.014 0.000 0.292 1015 I C 0.163 176.257 176.117 -0.038 0.000 1.343 1015 I CA 0.029 61.314 61.300 -0.026 0.000 1.038 1015 I CB 1.926 39.908 38.000 -0.030 0.000 1.311 1015 I HN 0.808 nan 8.210 nan 0.000 0.426 1016 G N 4.484 113.257 108.800 -0.046 0.000 2.283 1016 G HA2 -0.099 3.853 3.960 -0.014 0.000 0.280 1016 G HA3 -0.099 3.853 3.960 -0.014 0.000 0.280 1016 G C 1.057 175.933 174.900 -0.040 0.000 1.029 1016 G CA 0.677 45.744 45.100 -0.056 0.000 0.840 1016 G HN 2.216 nan 8.290 nan 0.000 0.505 1017 G N -2.183 106.601 108.800 -0.027 0.000 2.148 1017 G HA2 -0.211 3.740 3.960 -0.014 0.000 0.254 1017 G HA3 -0.211 3.740 3.960 -0.014 0.000 0.254 1017 G C 0.155 175.044 174.900 -0.019 0.000 0.981 1017 G CA 1.215 46.303 45.100 -0.020 0.000 0.670 1017 G HN 1.202 nan 8.290 nan 0.000 0.528 1018 Q N -1.091 118.696 119.800 -0.022 0.000 2.458 1018 Q HA 0.761 5.093 4.340 -0.014 0.000 0.282 1018 Q C -0.341 175.650 176.000 -0.015 0.000 1.106 1018 Q CA -0.957 54.835 55.803 -0.019 0.000 0.814 1018 Q CB 2.111 30.834 28.738 -0.026 0.000 1.425 1018 Q HN 0.251 nan 8.270 nan 0.000 0.437 1019 L N 1.435 122.651 121.223 -0.011 0.000 2.307 1019 L HA 0.559 4.890 4.340 -0.014 0.000 0.284 1019 L C -0.395 176.470 176.870 -0.008 0.000 1.023 1019 L CA -0.356 54.480 54.840 -0.007 0.000 0.810 1019 L CB 1.146 43.203 42.059 -0.004 0.000 1.231 1019 L HN 0.422 nan 8.230 nan 0.000 0.423 1020 K N 2.107 122.503 120.400 -0.007 0.000 2.466 1020 K HA 0.526 4.837 4.320 -0.014 0.000 0.260 1020 K C -1.329 175.270 176.600 -0.002 0.000 1.011 1020 K CA -1.067 55.216 56.287 -0.007 0.000 0.871 1020 K CB 2.399 34.892 32.500 -0.011 0.000 1.404 1020 K HN 0.330 nan 8.250 nan 0.000 0.450 1021 E N 0.680 120.878 120.200 -0.002 0.000 2.179 1021 E HA 0.611 4.953 4.350 -0.014 0.000 0.275 1021 E C -1.141 175.460 176.600 0.000 0.000 0.945 1021 E CA -0.629 55.772 56.400 0.001 0.000 0.792 1021 E CB 2.061 31.762 29.700 0.002 0.000 1.125 1021 E HN 0.666 nan 8.360 nan 0.000 0.397 1022 A N 2.325 125.147 122.820 0.002 0.000 2.556 1022 A HA 0.572 4.883 4.320 -0.014 0.000 0.294 1022 A C -1.516 176.070 177.584 0.002 0.000 1.091 1022 A CA -0.721 51.317 52.037 0.001 0.000 0.704 1022 A CB 1.281 20.282 19.000 0.001 0.000 1.300 1022 A HN 0.431 nan 8.150 nan 0.000 0.406 1023 L N 1.281 122.505 121.223 0.001 0.000 2.275 1023 L HA 0.547 4.879 4.340 -0.014 0.000 0.288 1023 L C -0.708 176.161 176.870 -0.001 0.000 1.046 1023 L CA -0.253 54.587 54.840 0.000 0.000 0.805 1023 L CB 0.739 42.798 42.059 -0.001 0.000 1.193 1023 L HN 0.574 nan 8.230 nan 0.000 0.426 1024 L N 5.132 126.353 121.223 -0.003 0.000 2.407 1024 L HA 0.256 4.588 4.340 -0.014 0.000 0.282 1024 L C -0.404 176.461 176.870 -0.007 0.000 1.110 1024 L CA 0.013 54.849 54.840 -0.006 0.000 0.863 1024 L CB 0.122 42.175 42.059 -0.010 0.000 1.207 1024 L HN 0.589 nan 8.230 nan 0.000 0.454 1025 D N 2.135 122.532 120.400 -0.005 0.000 2.438 1025 D HA 0.090 4.722 4.640 -0.014 0.000 0.257 1025 D C 1.221 177.519 176.300 -0.005 0.000 1.148 1025 D CA -0.367 53.629 54.000 -0.006 0.000 0.902 1025 D CB 1.371 42.169 40.800 -0.003 0.000 1.062 1025 D HN 0.562 nan 8.370 nan 0.000 0.518 1026 T N -0.416 114.133 114.554 -0.007 0.000 3.072 1026 T HA 0.027 4.368 4.350 -0.014 0.000 0.266 1026 T C 1.627 176.325 174.700 -0.003 0.000 1.127 1026 T CA 0.623 62.721 62.100 -0.004 0.000 1.107 1026 T CB 0.096 68.962 68.868 -0.003 0.000 0.910 1026 T HN 0.277 nan 8.240 nan 0.000 0.513 1027 G N 0.436 109.232 108.800 -0.007 0.000 2.985 1027 G HA2 0.528 4.479 3.960 -0.014 0.000 0.209 1027 G HA3 0.528 4.479 3.960 -0.014 0.000 0.209 1027 G C 0.354 175.253 174.900 -0.002 0.000 1.165 1027 G CA 0.009 45.105 45.100 -0.006 0.000 0.776 1027 G HN 0.812 nan 8.290 nan 0.000 0.541 1028 A N 0.222 123.043 122.820 0.002 0.000 2.303 1028 A HA 0.566 4.877 4.320 -0.014 0.000 0.320 1028 A C 0.538 178.129 177.584 0.011 0.000 1.192 1028 A CA -0.522 51.519 52.037 0.007 0.000 0.821 1028 A CB 1.129 20.134 19.000 0.007 0.000 1.188 1028 A HN 0.018 nan 8.150 nan 0.000 0.492 1029 D N 0.785 121.195 120.400 0.016 0.000 2.149 1029 D HA -0.028 4.603 4.640 -0.014 0.000 0.201 1029 D C -0.126 176.187 176.300 0.022 0.000 0.972 1029 D CA 1.521 55.532 54.000 0.019 0.000 0.835 1029 D CB 0.251 41.066 40.800 0.024 0.000 0.966 1029 D HN 0.612 nan 8.370 nan 0.000 0.476 1030 D N -0.379 120.036 120.400 0.025 0.000 2.419 1030 D HA 0.248 4.880 4.640 -0.014 0.000 0.234 1030 D C -0.361 175.955 176.300 0.027 0.000 1.014 1030 D CA -0.313 53.705 54.000 0.030 0.000 0.919 1030 D CB 1.762 42.585 40.800 0.038 0.000 1.366 1030 D HN -0.260 nan 8.370 nan 0.000 0.490 1031 T N 0.570 115.142 114.554 0.030 0.000 2.771 1031 T HA 0.442 4.783 4.350 -0.014 0.000 0.291 1031 T C 0.079 174.798 174.700 0.032 0.000 0.954 1031 T CA -0.552 61.564 62.100 0.027 0.000 1.045 1031 T CB 0.709 69.593 68.868 0.027 0.000 0.917 1031 T HN 0.266 nan 8.240 nan 0.000 0.484 1032 V N 3.130 123.058 119.914 0.024 0.000 2.577 1032 V HA 0.792 4.903 4.120 -0.014 0.000 0.303 1032 V C -1.008 175.093 176.094 0.013 0.000 1.042 1032 V CA -0.958 61.356 62.300 0.023 0.000 0.872 1032 V CB 1.184 33.020 31.823 0.022 0.000 0.998 1032 V HN 0.753 nan 8.190 nan 0.000 0.423 1033 L N 3.660 124.888 121.223 0.009 0.000 2.354 1033 L HA 0.633 4.964 4.340 -0.014 0.000 0.264 1033 L C 0.409 177.273 176.870 -0.011 0.000 1.008 1033 L CA -0.903 53.934 54.840 -0.005 0.000 0.819 1033 L CB 2.363 44.414 42.059 -0.014 0.000 1.339 1033 L HN 0.966 nan 8.230 nan 0.000 0.420 1034 E N 0.306 120.496 120.200 -0.016 0.000 2.442 1034 E HA -0.036 4.305 4.350 -0.014 0.000 0.260 1034 E C -0.400 176.181 176.600 -0.033 0.000 1.148 1034 E CA -0.609 55.779 56.400 -0.021 0.000 0.976 1034 E CB 0.565 30.253 29.700 -0.019 0.000 0.967 1034 E HN 0.429 nan 8.360 nan 0.000 0.454 1035 E N 1.738 121.917 120.200 -0.035 0.000 2.652 1035 E HA -0.026 4.316 4.350 -0.014 0.000 0.255 1035 E C -0.433 176.133 176.600 -0.056 0.000 0.952 1035 E CA 0.906 57.277 56.400 -0.048 0.000 0.947 1035 E CB 0.105 29.779 29.700 -0.044 0.000 0.912 1035 E HN 0.547 nan 8.360 nan 0.000 0.489 1036 M N 1.947 121.500 119.600 -0.079 0.000 2.833 1036 M HA 0.500 4.971 4.480 -0.014 0.000 0.270 1036 M C -1.291 174.933 176.300 -0.127 0.000 1.209 1036 M CA -1.116 54.130 55.300 -0.092 0.000 0.826 1036 M CB 1.426 33.967 32.600 -0.098 0.000 1.657 1036 M HN 0.032 nan 8.290 nan 0.000 0.492 1037 N N 1.729 120.357 118.700 -0.119 0.000 2.422 1037 N HA 0.728 5.460 4.740 -0.014 0.000 0.266 1037 N C -1.535 173.848 175.510 -0.211 0.000 1.007 1037 N CA -0.139 52.833 53.050 -0.130 0.000 0.941 1037 N CB 1.438 39.887 38.487 -0.064 0.000 1.115 1037 N HN 0.581 nan 8.380 nan 0.000 0.492 1038 L N 2.634 123.636 121.223 -0.368 0.000 2.354 1038 L HA 0.608 4.939 4.340 -0.014 0.000 0.264 1038 L C -2.057 174.689 176.870 -0.207 0.000 1.008 1038 L CA -1.821 52.752 54.840 -0.446 0.000 0.819 1038 L CB 2.433 43.925 42.059 -0.945 0.000 1.339 1038 L HN 0.291 nan 8.230 nan 0.000 0.420 1039 P HA 0.472 nan 4.420 nan 0.000 0.276 1039 P C -0.111 177.326 177.300 0.227 0.000 1.244 1039 P CA 0.162 63.315 63.100 0.088 0.000 0.801 1039 P CB 1.524 33.252 31.700 0.048 0.000 1.006 1040 G N 0.446 109.384 108.800 0.231 0.000 2.566 1040 G HA2 -0.121 3.830 3.960 -0.014 0.000 0.599 1040 G HA3 -0.121 3.830 3.960 -0.014 0.000 0.599 1040 G C -1.007 174.040 174.900 0.245 0.000 1.292 1040 G CA -0.793 44.436 45.100 0.216 0.000 0.922 1040 G HN 0.808 nan 8.290 nan 0.000 0.514 1041 R N 0.500 121.069 120.500 0.116 0.000 2.340 1041 R HA 0.488 4.819 4.340 -0.014 0.000 0.300 1041 R C 0.580 176.850 176.300 -0.050 0.000 1.069 1041 R CA -0.473 55.612 56.100 -0.025 0.000 0.984 1041 R CB 0.271 30.523 30.300 -0.079 0.000 1.003 1041 R HN 0.744 nan 8.270 nan 0.000 0.459 1042 W N 3.781 124.927 121.300 -0.257 0.000 2.762 1042 W HA 0.530 5.181 4.660 -0.014 0.000 0.355 1042 W C -1.392 174.972 176.519 -0.258 0.000 1.124 1042 W CA -1.195 55.870 57.345 -0.466 0.000 1.141 1042 W CB 0.526 29.387 29.460 -0.998 0.000 1.432 1042 W HN 0.495 nan 8.180 nan 0.000 0.586 1043 K N 0.896 121.340 120.400 0.073 0.000 2.508 1043 K HA 0.551 4.863 4.320 -0.014 0.000 0.260 1043 K C -2.943 173.814 176.600 0.261 0.000 0.949 1043 K CA -1.894 54.405 56.287 0.021 0.000 0.834 1043 K CB 2.308 34.768 32.500 -0.067 0.000 1.365 1043 K HN 0.012 nan 8.250 nan 0.000 0.437 1044 P HA 0.086 nan 4.420 nan 0.000 0.271 1044 P C -1.329 176.023 177.300 0.087 0.000 1.218 1044 P CA -0.213 63.012 63.100 0.209 0.000 0.780 1044 P CB 0.837 32.648 31.700 0.186 0.000 0.901 1045 K N 2.439 122.877 120.400 0.063 0.000 2.468 1045 K HA 0.441 4.752 4.320 -0.014 0.000 0.252 1045 K C -0.842 175.774 176.600 0.028 0.000 0.932 1045 K CA -0.767 55.539 56.287 0.032 0.000 0.794 1045 K CB 1.186 33.711 32.500 0.041 0.000 1.241 1045 K HN 0.288 nan 8.250 nan 0.000 0.428 1046 M N 6.110 125.705 119.600 -0.009 0.000 2.108 1046 M HA 0.356 4.827 4.480 -0.014 0.000 0.354 1046 M C 0.045 176.418 176.300 0.121 0.000 1.229 1046 M CA -0.588 54.717 55.300 0.008 0.000 1.081 1046 M CB -0.001 32.473 32.600 -0.211 0.000 1.606 1046 M HN 0.581 nan 8.290 nan 0.000 0.467 1047 I N -1.062 119.637 120.570 0.215 0.000 3.067 1047 I HA 1.030 5.192 4.170 -0.014 0.000 0.312 1047 I C 0.640 176.914 176.117 0.262 0.000 1.073 1047 I CA -0.453 60.982 61.300 0.225 0.000 1.016 1047 I CB 2.104 40.173 38.000 0.116 0.000 1.227 1047 I HN 0.764 nan 8.210 nan 0.000 0.456 1048 G N 1.670 110.549 108.800 0.133 0.000 2.754 1048 G HA2 0.223 4.174 3.960 -0.014 0.000 0.241 1048 G HA3 0.223 4.174 3.960 -0.014 0.000 0.241 1048 G C 0.708 175.487 174.900 -0.203 0.000 1.281 1048 G CA 0.503 45.586 45.100 -0.027 0.000 0.971 1048 G HN 2.268 nan 8.290 nan 0.000 0.569 1049 G N -1.059 107.341 108.800 -0.666 0.000 2.352 1049 G HA2 -0.091 3.860 3.960 -0.014 0.000 0.204 1049 G HA3 -0.091 3.860 3.960 -0.014 0.000 0.204 1049 G C 0.511 175.068 174.900 -0.570 0.000 1.004 1049 G CA 0.492 44.909 45.100 -1.138 0.000 0.648 1049 G HN 1.540 nan 8.290 nan 0.000 0.491 1050 I N 2.392 122.774 120.570 -0.314 0.000 2.278 1050 I HA 0.446 4.608 4.170 -0.014 0.000 0.296 1050 I C 1.574 177.589 176.117 -0.169 0.000 1.121 1050 I CA 1.112 62.299 61.300 -0.187 0.000 1.267 1050 I CB 0.221 38.153 38.000 -0.114 0.000 1.447 1050 I HN 0.885 nan 8.210 nan 0.000 0.509 1051 G N 4.027 112.728 108.800 -0.165 0.000 2.213 1051 G HA2 -0.056 3.895 3.960 -0.014 0.000 0.236 1051 G HA3 -0.056 3.895 3.960 -0.014 0.000 0.236 1051 G C 0.383 175.202 174.900 -0.134 0.000 0.991 1051 G CA -0.294 44.734 45.100 -0.119 0.000 0.629 1051 G HN 1.259 nan 8.290 nan 0.000 0.517 1052 G N -1.608 107.041 108.800 -0.252 0.000 2.369 1052 G HA2 0.524 4.476 3.960 -0.014 0.000 0.307 1052 G HA3 0.524 4.476 3.960 -0.014 0.000 0.307 1052 G C -0.969 173.703 174.900 -0.379 0.000 1.327 1052 G CA -0.295 44.674 45.100 -0.218 0.000 0.963 1052 G HN 0.926 nan 8.290 nan 0.000 0.590 1053 F N -0.401 119.552 119.950 0.005 0.000 2.556 1053 F HA 0.807 5.325 4.527 -0.015 0.000 0.327 1053 F C 0.370 176.174 175.800 0.006 0.000 1.059 1053 F CA -1.072 56.932 58.000 0.006 0.000 0.953 1053 F CB 2.046 41.051 39.000 0.008 0.000 1.227 1053 F HN 0.251 nan 8.300 nan 0.000 0.478 1054 I N 1.734 122.435 120.570 0.217 0.000 2.509 1054 I HA 0.297 4.459 4.170 -0.014 0.000 0.293 1054 I C -0.374 175.810 176.117 0.112 0.000 1.020 1054 I CA -0.956 60.415 61.300 0.120 0.000 1.088 1054 I CB 1.771 39.814 38.000 0.071 0.000 1.267 1054 I HN 0.537 nan 8.210 nan 0.000 0.430 1055 K N 5.518 125.963 120.400 0.073 0.000 2.234 1055 K HA 0.632 4.944 4.320 -0.014 0.000 0.282 1055 K C -0.741 175.877 176.600 0.030 0.000 1.039 1055 K CA -0.351 55.966 56.287 0.051 0.000 0.928 1055 K CB 1.271 33.796 32.500 0.042 0.000 1.039 1055 K HN 0.545 nan 8.250 nan 0.000 0.470 1056 V N 0.695 120.625 119.914 0.028 0.000 3.141 1056 V HA 0.620 4.732 4.120 -0.014 0.000 0.312 1056 V C -1.001 175.087 176.094 -0.010 0.000 1.157 1056 V CA -1.288 61.014 62.300 0.004 0.000 1.041 1056 V CB 1.785 33.623 31.823 0.026 0.000 1.071 1056 V HN 0.758 nan 8.190 nan 0.000 0.441 1057 R N 1.361 121.821 120.500 -0.067 0.000 2.294 1057 R HA 0.479 4.811 4.340 -0.014 0.000 0.319 1057 R C -0.680 175.604 176.300 -0.027 0.000 0.984 1057 R CA -0.441 55.585 56.100 -0.124 0.000 0.861 1057 R CB 1.774 31.762 30.300 -0.520 0.000 1.104 1057 R HN 0.886 nan 8.270 nan 0.000 0.451 1058 Q N 3.373 123.175 119.800 0.004 0.000 2.331 1058 Q HA 0.196 4.527 4.340 -0.014 0.000 0.257 1058 Q C -1.453 174.518 176.000 -0.049 0.000 0.957 1058 Q CA -0.388 55.435 55.803 0.034 0.000 0.923 1058 Q CB 0.679 29.447 28.738 0.049 0.000 1.212 1058 Q HN 0.501 nan 8.270 nan 0.000 0.443 1059 Y N 2.487 122.853 120.300 0.110 0.000 2.335 1059 Y HA 0.310 4.851 4.550 -0.016 0.000 0.338 1059 Y C -0.174 175.769 175.900 0.072 0.000 0.977 1059 Y CA -0.821 57.345 58.100 0.110 0.000 1.114 1059 Y CB 1.463 39.973 38.460 0.084 0.000 1.182 1059 Y HN 0.582 nan 8.280 nan 0.000 0.463 1060 D N 2.239 122.755 120.400 0.194 0.000 2.277 1060 D HA 0.172 4.804 4.640 -0.014 0.000 0.250 1060 D C -0.339 176.030 176.300 0.115 0.000 1.032 1060 D CA -0.360 53.714 54.000 0.124 0.000 0.947 1060 D CB 1.175 42.022 40.800 0.078 0.000 1.159 1060 D HN 0.577 nan 8.370 nan 0.000 0.460 1061 Q N -0.062 119.786 119.800 0.080 0.000 2.452 1061 Q HA -0.169 4.163 4.340 -0.014 0.000 0.318 1061 Q C -0.573 175.463 176.000 0.061 0.000 1.386 1061 Q CA 0.374 56.214 55.803 0.062 0.000 0.872 1061 Q CB -0.829 27.941 28.738 0.052 0.000 1.151 1061 Q HN 0.355 nan 8.270 nan 0.000 0.417 1062 I N 1.102 121.708 120.570 0.060 0.000 2.385 1062 I HA 0.247 4.409 4.170 -0.014 0.000 0.294 1062 I C 0.412 176.543 176.117 0.024 0.000 0.988 1062 I CA -0.846 60.476 61.300 0.037 0.000 1.265 1062 I CB 1.140 39.157 38.000 0.028 0.000 1.388 1062 I HN 0.202 nan 8.210 nan 0.000 0.480 1063 L N 7.975 129.206 121.223 0.014 0.000 2.319 1063 L HA 0.466 4.797 4.340 -0.014 0.000 0.280 1063 L C -0.295 176.579 176.870 0.007 0.000 1.099 1063 L CA 0.474 55.321 54.840 0.013 0.000 0.828 1063 L CB 0.252 42.317 42.059 0.010 0.000 1.150 1063 L HN 0.369 nan 8.230 nan 0.000 0.442 1064 I N 3.570 124.148 120.570 0.013 0.000 3.002 1064 I HA 0.456 4.618 4.170 -0.014 0.000 0.310 1064 I C -0.658 175.473 176.117 0.022 0.000 1.087 1064 I CA -0.822 60.485 61.300 0.012 0.000 1.017 1064 I CB 2.157 40.165 38.000 0.013 0.000 1.226 1064 I HN 0.541 nan 8.210 nan 0.000 0.443 1065 E N 3.945 124.158 120.200 0.023 0.000 2.220 1065 E HA 0.506 4.847 4.350 -0.014 0.000 0.256 1065 E C -1.532 175.094 176.600 0.043 0.000 0.881 1065 E CA -0.483 55.939 56.400 0.037 0.000 0.766 1065 E CB 1.548 31.263 29.700 0.025 0.000 1.187 1065 E HN 0.432 nan 8.360 nan 0.000 0.419 1066 I N 4.560 125.167 120.570 0.063 0.000 2.359 1066 I HA 0.164 4.326 4.170 -0.014 0.000 0.284 1066 I C 0.124 176.284 176.117 0.072 0.000 1.018 1066 I CA -0.591 60.737 61.300 0.047 0.000 1.173 1066 I CB 1.348 39.365 38.000 0.029 0.000 1.326 1066 I HN 0.774 nan 8.210 nan 0.000 0.462 1067 C N 5.732 125.068 119.300 0.061 0.000 4.235 1067 C HA -0.192 4.259 4.460 -0.014 0.000 0.301 1067 C C 1.539 176.625 174.990 0.159 0.000 1.409 1067 C CA 0.687 59.751 59.018 0.077 0.000 2.024 1067 C CB -2.232 25.535 27.740 0.045 0.000 1.286 1067 C HN 1.312 nan 8.230 nan 0.000 0.746 1068 G N -0.666 108.212 108.800 0.129 0.000 2.213 1068 G HA2 -0.186 3.765 3.960 -0.014 0.000 0.236 1068 G HA3 -0.186 3.765 3.960 -0.014 0.000 0.236 1068 G C -0.112 174.816 174.900 0.048 0.000 0.991 1068 G CA 0.505 45.663 45.100 0.096 0.000 0.629 1068 G HN 1.020 nan 8.290 nan 0.000 0.517 1069 H N 0.970 120.043 119.070 0.006 0.000 2.481 1069 H HA 0.403 4.957 4.556 -0.003 0.000 0.333 1069 H C -0.049 175.282 175.328 0.005 0.000 1.066 1069 H CA -0.572 55.480 56.048 0.006 0.000 1.209 1069 H CB 1.266 31.032 29.762 0.007 0.000 1.445 1069 H HN 0.171 nan 8.280 nan 0.000 0.488 1070 K N 1.601 122.049 120.400 0.080 0.000 2.144 1070 K HA 0.655 4.967 4.320 -0.014 0.000 0.270 1070 K C -0.559 176.077 176.600 0.059 0.000 1.005 1070 K CA -0.540 55.779 56.287 0.053 0.000 0.932 1070 K CB 1.532 34.044 32.500 0.021 0.000 1.021 1070 K HN 0.622 nan 8.250 nan 0.000 0.462 1071 A N 2.466 125.313 122.820 0.044 0.000 2.606 1071 A HA 0.645 4.957 4.320 -0.014 0.000 0.293 1071 A C -1.353 176.249 177.584 0.030 0.000 1.082 1071 A CA -0.776 51.285 52.037 0.039 0.000 0.685 1071 A CB 1.022 20.046 19.000 0.040 0.000 1.284 1071 A HN 0.636 nan 8.150 nan 0.000 0.408 1072 I N 0.715 121.303 120.570 0.029 0.000 2.509 1072 I HA 0.720 4.881 4.170 -0.014 0.000 0.293 1072 I C 0.602 176.738 176.117 0.032 0.000 1.020 1072 I CA -0.093 61.225 61.300 0.029 0.000 1.088 1072 I CB 2.328 40.344 38.000 0.028 0.000 1.267 1072 I HN 1.056 nan 8.210 nan 0.000 0.430 1073 G N 2.978 111.800 108.800 0.037 0.000 2.427 1073 G HA2 0.278 4.230 3.960 -0.014 0.000 0.306 1073 G HA3 0.278 4.230 3.960 -0.014 0.000 0.306 1073 G C -1.358 173.575 174.900 0.055 0.000 1.280 1073 G CA -0.527 44.598 45.100 0.042 0.000 0.837 1073 G HN 0.340 nan 8.290 nan 0.000 0.482 1074 T N 0.375 114.964 114.554 0.058 0.000 2.832 1074 T HA 0.516 4.857 4.350 -0.014 0.000 0.296 1074 T C -0.196 174.552 174.700 0.079 0.000 0.968 1074 T CA 0.025 62.171 62.100 0.078 0.000 1.107 1074 T CB 1.256 70.165 68.868 0.068 0.000 0.916 1074 T HN 0.565 nan 8.240 nan 0.000 0.517 1075 V N 5.301 125.283 119.914 0.112 0.000 2.487 1075 V HA 0.413 4.524 4.120 -0.014 0.000 0.298 1075 V C -0.152 176.034 176.094 0.154 0.000 1.028 1075 V CA -0.898 61.461 62.300 0.099 0.000 0.860 1075 V CB 1.543 33.402 31.823 0.060 0.000 0.991 1075 V HN 0.719 nan 8.190 nan 0.000 0.427 1076 L N 5.091 126.379 121.223 0.108 0.000 2.312 1076 L HA 0.678 5.010 4.340 -0.014 0.000 0.281 1076 L C -0.555 176.369 176.870 0.091 0.000 1.070 1076 L CA -0.694 54.212 54.840 0.110 0.000 0.805 1076 L CB 1.640 43.742 42.059 0.071 0.000 1.174 1076 L HN 0.332 nan 8.230 nan 0.000 0.434 1077 V N 1.983 121.959 119.914 0.104 0.000 2.487 1077 V HA 0.944 5.056 4.120 -0.014 0.000 0.298 1077 V C 0.334 176.429 176.094 0.001 0.000 1.028 1077 V CA -0.196 62.133 62.300 0.048 0.000 0.860 1077 V CB 1.337 33.200 31.823 0.066 0.000 0.991 1077 V HN 1.036 nan 8.190 nan 0.000 0.427 1078 G N 5.328 114.121 108.800 -0.012 0.000 2.323 1078 G HA2 0.381 4.332 3.960 -0.014 0.000 0.291 1078 G HA3 0.381 4.332 3.960 -0.014 0.000 0.291 1078 G C -3.205 171.687 174.900 -0.012 0.000 1.278 1078 G CA -0.490 44.597 45.100 -0.022 0.000 0.860 1078 G HN 0.409 nan 8.290 nan 0.000 0.504 1079 P HA 0.242 nan 4.420 nan 0.000 0.225 1079 P C 0.048 177.348 177.300 0.000 0.000 1.813 1079 P CA 0.238 63.334 63.100 -0.005 0.000 1.013 1079 P CB 0.136 31.834 31.700 -0.004 0.000 1.961 1080 T N 1.978 116.532 114.554 -0.000 0.000 2.889 1080 T HA 0.335 4.677 4.350 -0.014 0.000 0.291 1080 T C -1.275 173.425 174.700 -0.001 0.000 0.995 1080 T CA -1.775 60.326 62.100 0.002 0.000 1.092 1080 T CB 0.634 69.504 68.868 0.004 0.000 0.954 1080 T HN 0.023 nan 8.240 nan 0.000 0.506 1081 P HA 0.149 nan 4.420 nan 0.000 0.225 1081 P C -0.112 177.186 177.300 -0.003 0.000 1.156 1081 P CA 0.268 63.367 63.100 -0.003 0.000 0.787 1081 P CB 0.222 31.920 31.700 -0.004 0.000 0.802 1082 V N -0.186 119.727 119.914 -0.002 0.000 2.841 1082 V HA 0.409 4.521 4.120 -0.014 0.000 0.310 1082 V C -1.319 174.774 176.094 -0.001 0.000 1.090 1082 V CA -1.148 61.151 62.300 -0.002 0.000 0.930 1082 V CB 2.010 33.831 31.823 -0.002 0.000 1.014 1082 V HN -0.212 nan 8.190 nan 0.000 0.425 1083 N N 6.126 124.825 118.700 -0.002 0.000 2.475 1083 N HA 0.362 5.093 4.740 -0.014 0.000 0.267 1083 N C -0.721 174.789 175.510 0.001 0.000 1.169 1083 N CA 0.046 53.095 53.050 -0.001 0.000 0.947 1083 N CB 0.745 39.230 38.487 -0.003 0.000 1.061 1083 N HN 0.521 nan 8.380 nan 0.000 0.466 1084 I N 3.811 124.383 120.570 0.003 0.000 2.418 1084 I HA 0.301 4.462 4.170 -0.014 0.000 0.287 1084 I C -0.164 175.957 176.117 0.007 0.000 1.008 1084 I CA -0.625 60.678 61.300 0.004 0.000 1.104 1084 I CB 1.533 39.537 38.000 0.006 0.000 1.264 1084 I HN 0.200 nan 8.210 nan 0.000 0.438 1085 I N 5.801 126.374 120.570 0.005 0.000 2.291 1085 I HA 0.345 4.506 4.170 -0.014 0.000 0.292 1085 I C 0.967 177.088 176.117 0.006 0.000 1.064 1085 I CA -0.022 61.282 61.300 0.006 0.000 1.269 1085 I CB 0.490 38.492 38.000 0.004 0.000 1.418 1085 I HN 0.568 nan 8.210 nan 0.000 0.485 1086 G N 5.744 114.551 108.800 0.011 0.000 2.537 1086 G HA2 0.360 4.311 3.960 -0.014 0.000 0.297 1086 G HA3 0.360 4.311 3.960 -0.014 0.000 0.297 1086 G C 0.901 175.807 174.900 0.011 0.000 1.310 1086 G CA -0.536 44.571 45.100 0.011 0.000 1.027 1086 G HN 0.556 nan 8.290 nan 0.000 0.505 1087 R N 0.110 120.617 120.500 0.011 0.000 2.152 1087 R HA -0.135 4.196 4.340 -0.014 0.000 0.232 1087 R C 2.444 178.752 176.300 0.013 0.000 1.117 1087 R CA 1.419 57.525 56.100 0.010 0.000 0.981 1087 R CB -0.179 30.128 30.300 0.011 0.000 0.870 1087 R HN 0.716 nan 8.270 nan 0.000 0.451 1088 N N 1.283 119.993 118.700 0.017 0.000 2.149 1088 N HA -0.206 4.525 4.740 -0.014 0.000 0.188 1088 N C 1.622 177.143 175.510 0.019 0.000 1.019 1088 N CA 1.541 54.603 53.050 0.020 0.000 0.857 1088 N CB -0.351 38.151 38.487 0.026 0.000 0.997 1088 N HN 0.284 nan 8.380 nan 0.000 0.426 1089 L N -0.010 121.224 121.223 0.018 0.000 2.354 1089 L HA 0.182 4.514 4.340 -0.014 0.000 0.212 1089 L C 2.527 179.403 176.870 0.010 0.000 1.091 1089 L CA 0.036 54.886 54.840 0.017 0.000 0.828 1089 L CB -0.167 41.904 42.059 0.018 0.000 0.973 1089 L HN 0.025 nan 8.230 nan 0.000 0.461 1090 L N -0.424 120.802 121.223 0.005 0.000 2.079 1090 L HA -0.222 4.109 4.340 -0.014 0.000 0.210 1090 L C 2.535 179.403 176.870 -0.003 0.000 1.081 1090 L CA 1.517 56.354 54.840 -0.004 0.000 0.752 1090 L CB -0.922 41.134 42.059 -0.005 0.000 0.896 1090 L HN 0.262 nan 8.230 nan 0.000 0.433 1091 T N -1.358 113.199 114.554 0.005 0.000 2.821 1091 T HA -0.166 4.175 4.350 -0.014 0.000 0.267 1091 T C 1.948 176.655 174.700 0.011 0.000 1.046 1091 T CA 0.953 63.057 62.100 0.007 0.000 1.139 1091 T CB -0.079 68.795 68.868 0.010 0.000 0.871 1091 T HN 0.279 nan 8.240 nan 0.000 0.454 1092 Q N 0.986 120.795 119.800 0.015 0.000 2.119 1092 Q HA 0.032 4.364 4.340 -0.014 0.000 0.201 1092 Q C 2.386 178.403 176.000 0.027 0.000 0.972 1092 Q CA 0.929 56.745 55.803 0.022 0.000 0.847 1092 Q CB -0.477 28.276 28.738 0.025 0.000 0.903 1092 Q HN 0.744 nan 8.270 nan 0.000 0.433 1093 I N -3.645 116.937 120.570 0.021 0.000 3.564 1093 I HA 0.284 4.445 4.170 -0.014 0.000 0.294 1093 I C 0.869 176.988 176.117 0.002 0.000 1.289 1093 I CA 0.725 62.039 61.300 0.025 0.000 1.325 1093 I CB -0.350 37.647 38.000 -0.004 0.000 1.039 1093 I HN 0.154 nan 8.210 nan 0.000 0.474 1094 G N 1.501 110.301 108.800 0.000 0.000 2.160 1094 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.244 1094 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.244 1094 G C 0.210 175.094 174.900 -0.026 0.000 1.022 1094 G CA 0.071 45.169 45.100 -0.004 0.000 0.741 1094 G HN 0.611 nan 8.290 nan 0.000 0.508 1095 C N 2.231 121.510 119.300 -0.036 0.000 2.576 1095 C HA 0.776 5.228 4.460 -0.014 0.000 0.401 1095 C C 1.204 176.182 174.990 -0.019 0.000 1.314 1095 C CA 0.700 59.693 59.018 -0.042 0.000 1.855 1095 C CB -0.614 27.098 27.740 -0.047 0.000 2.537 1095 C HN 1.020 nan 8.230 nan 0.000 0.578 1096 T N 4.788 119.333 114.554 -0.015 0.000 2.916 1096 T HA 0.620 4.962 4.350 -0.014 0.000 0.292 1096 T C -0.686 174.022 174.700 0.013 0.000 1.055 1096 T CA -0.826 61.273 62.100 -0.001 0.000 1.009 1096 T CB 1.046 69.911 68.868 -0.005 0.000 1.118 1096 T HN 0.606 nan 8.240 nan 0.000 0.497 1097 L N 2.188 123.432 121.223 0.034 0.000 2.312 1097 L HA 0.524 4.855 4.340 -0.014 0.000 0.281 1097 L C 0.255 177.179 176.870 0.091 0.000 1.070 1097 L CA -0.727 54.160 54.840 0.079 0.000 0.805 1097 L CB 0.700 42.830 42.059 0.118 0.000 1.174 1097 L HN 0.674 nan 8.230 nan 0.000 0.434 1098 N N 3.759 122.539 118.700 0.134 0.000 2.310 1098 N HA 0.642 5.374 4.740 -0.014 0.000 0.292 1098 N C -1.225 174.422 175.510 0.228 0.000 1.049 1098 N CA -0.342 52.752 53.050 0.073 0.000 0.849 1098 N CB 2.768 41.270 38.487 0.024 0.000 1.532 1098 N HN 0.440 nan 8.380 nan 0.000 0.479 1099 F N 0.000 119.938 119.950 -0.019 0.000 2.286 1099 F HA 0.000 4.509 4.527 -0.030 0.000 0.279 1099 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 1099 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574