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 1f35_1_B DATA FIRST_RESID 1002 DATA SEQUENCE AEDGPQKQQL EXPLVLDQDL TQQXRLRVES LKQRGEKKQD GEKLIRPAES DATA SEQUENCE VYRLDFIQQQ KLQFDHWNVV LDKPGKVTIT GTSQNWTPDL TNLXTRQLLD DATA SEQUENCE PAAIFWRKED SDAXDWNEAD ALEFGERLSD LAKIRKVXYF LITFGEGVEP DATA SEQUENCE ANLKASVVFN QL 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 1002 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.588 177.584 0.006 0.000 1.274 1002 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1002 A CB 0.000 19.005 19.000 0.009 0.000 0.831 1003 E N 1.040 121.242 120.200 0.003 0.000 2.199 1003 E HA 0.394 4.744 4.350 0.000 0.000 0.269 1003 E C -1.185 175.415 176.600 -0.001 0.000 0.899 1003 E CA -0.403 55.998 56.400 0.002 0.000 0.772 1003 E CB 2.255 31.955 29.700 0.000 0.000 1.155 1003 E HN 0.742 nan 8.360 nan 0.000 0.408 1004 D N 0.464 120.863 120.400 -0.003 0.000 2.389 1004 D HA 0.478 5.118 4.640 0.000 0.000 0.247 1004 D C -0.079 176.212 176.300 -0.014 0.000 1.128 1004 D CA 0.583 54.578 54.000 -0.009 0.000 0.884 1004 D CB 0.731 41.524 40.800 -0.012 0.000 1.194 1004 D HN 0.500 nan 8.370 nan 0.000 0.441 1005 G N 1.965 110.754 108.800 -0.017 0.000 2.606 1005 G HA2 0.282 4.243 3.960 0.000 0.000 0.300 1005 G HA3 0.282 4.243 3.960 0.000 0.000 0.300 1005 G C -2.279 172.608 174.900 -0.022 0.000 1.360 1005 G CA -0.815 44.273 45.100 -0.019 0.000 0.783 1005 G HN 0.340 nan 8.290 nan 0.000 0.484 1006 P HA -0.027 nan 4.420 nan 0.000 0.242 1006 P C 1.196 178.488 177.300 -0.012 0.000 1.197 1006 P CA 0.676 63.765 63.100 -0.019 0.000 0.765 1006 P CB 0.430 32.119 31.700 -0.018 0.000 0.936 1007 Q N 0.485 120.279 119.800 -0.010 0.000 2.311 1007 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 1007 Q C 0.479 176.476 176.000 -0.004 0.000 0.954 1007 Q CA 0.712 56.511 55.803 -0.006 0.000 0.885 1007 Q CB -0.494 28.241 28.738 -0.005 0.000 0.963 1007 Q HN 0.220 nan 8.270 nan 0.000 0.471 1008 K N 2.244 122.641 120.400 -0.005 0.000 2.451 1008 K HA 0.061 4.381 4.320 0.000 0.000 0.280 1008 K C 0.059 176.660 176.600 0.002 0.000 1.020 1008 K CA 0.009 56.295 56.287 -0.001 0.000 1.008 1008 K CB 0.462 32.960 32.500 -0.003 0.000 0.917 1008 K HN 0.144 nan 8.250 nan 0.000 0.478 1009 Q N 2.944 122.748 119.800 0.006 0.000 2.313 1009 Q HA 0.083 4.423 4.340 0.000 0.000 0.266 1009 Q C -0.400 175.609 176.000 0.015 0.000 0.989 1009 Q CA 0.573 56.381 55.803 0.008 0.000 0.890 1009 Q CB 1.228 29.971 28.738 0.008 0.000 1.200 1009 Q HN 0.500 nan 8.270 nan 0.000 0.396 1010 Q N 1.536 121.344 119.800 0.014 0.000 2.456 1010 Q HA 0.651 4.991 4.340 0.000 0.000 0.283 1010 Q C -0.955 175.059 176.000 0.024 0.000 1.084 1010 Q CA -0.728 55.089 55.803 0.022 0.000 0.801 1010 Q CB 2.255 30.997 28.738 0.007 0.000 1.434 1010 Q HN 0.451 nan 8.270 nan 0.000 0.419 1011 L N 1.289 122.542 121.223 0.050 0.000 2.381 1011 L HA 0.513 4.853 4.340 0.000 0.000 0.274 1011 L C -0.475 176.420 176.870 0.043 0.000 0.988 1011 L CA -0.407 54.465 54.840 0.052 0.000 0.824 1011 L CB 2.116 44.221 42.059 0.078 0.000 1.263 1011 L HN 0.680 nan 8.230 nan 0.000 0.410 1015 L N 0.946 122.145 121.223 -0.039 0.000 2.257 1015 L HA 0.442 4.782 4.340 0.000 0.000 0.290 1015 L C 0.168 177.187 176.870 0.248 0.000 1.044 1015 L CA -0.492 54.375 54.840 0.045 0.000 0.810 1015 L CB 1.556 43.546 42.059 -0.115 0.000 1.193 1015 L HN 0.177 nan 8.230 nan 0.000 0.425 1016 V N 4.356 124.388 119.914 0.196 0.000 2.472 1016 V HA 0.314 4.434 4.120 0.000 0.000 0.290 1016 V C 0.139 176.174 176.094 -0.098 0.000 1.037 1016 V CA -0.979 61.378 62.300 0.095 0.000 0.908 1016 V CB 1.720 33.557 31.823 0.024 0.000 0.985 1016 V HN 0.504 nan 8.190 nan 0.000 0.454 1017 L N 3.860 124.834 121.223 -0.415 0.000 2.540 1017 L HA 0.180 4.520 4.340 0.000 0.000 0.276 1017 L C 0.368 177.061 176.870 -0.296 0.000 1.212 1017 L CA 0.856 55.213 54.840 -0.805 0.000 0.893 1017 L CB 0.160 41.871 42.059 -0.580 0.000 1.138 1017 L HN 0.715 nan 8.230 nan 0.000 0.491 1018 D N 3.492 123.777 120.400 -0.192 0.000 2.505 1018 D HA 0.112 4.752 4.640 0.000 0.000 0.242 1018 D C 0.745 177.037 176.300 -0.012 0.000 1.136 1018 D CA -0.207 53.787 54.000 -0.009 0.000 0.954 1018 D CB 0.896 41.784 40.800 0.147 0.000 1.002 1018 D HN 0.722 nan 8.370 nan 0.000 0.512 1019 Q N 0.736 120.514 119.800 -0.037 0.000 2.077 1019 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 1019 Q C 1.599 177.600 176.000 0.002 0.000 0.989 1019 Q CA 2.117 57.906 55.803 -0.022 0.000 0.853 1019 Q CB 0.156 28.878 28.738 -0.027 0.000 0.907 1019 Q HN 0.538 nan 8.270 nan 0.000 0.418 1020 D N -0.220 120.184 120.400 0.007 0.000 2.183 1020 D HA -0.151 4.489 4.640 0.000 0.000 0.203 1020 D C 1.678 177.985 176.300 0.012 0.000 0.969 1020 D CA 0.613 54.617 54.000 0.007 0.000 0.842 1020 D CB -0.315 40.487 40.800 0.002 0.000 0.957 1020 D HN 0.226 nan 8.370 nan 0.000 0.484 1021 L N 0.861 122.096 121.223 0.021 0.000 2.131 1021 L HA 0.029 4.370 4.340 0.000 0.000 0.206 1021 L C 2.091 179.000 176.870 0.064 0.000 1.087 1021 L CA 1.604 56.455 54.840 0.019 0.000 0.767 1021 L CB -1.006 41.051 42.059 -0.005 0.000 0.917 1021 L HN -0.022 nan 8.230 nan 0.000 0.441 1022 T N -0.788 113.810 114.554 0.072 0.000 2.708 1022 T HA -0.227 4.123 4.350 0.000 0.000 0.266 1022 T C 1.742 176.478 174.700 0.060 0.000 1.037 1022 T CA 1.658 63.808 62.100 0.084 0.000 1.146 1022 T CB -0.193 68.716 68.868 0.070 0.000 0.865 1022 T HN 0.301 nan 8.240 nan 0.000 0.435 1023 Q N 1.496 121.319 119.800 0.038 0.000 2.084 1023 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 1023 Q C 1.449 177.467 176.000 0.030 0.000 0.978 1023 Q CA 1.304 57.124 55.803 0.028 0.000 0.844 1023 Q CB -0.492 28.255 28.738 0.015 0.000 0.898 1023 Q HN 0.659 nan 8.270 nan 0.000 0.426 1027 L N 2.673 123.914 121.223 0.029 0.000 2.042 1027 L HA -0.074 4.266 4.340 0.000 0.000 0.210 1027 L C 2.487 179.371 176.870 0.024 0.000 1.076 1027 L CA 2.364 57.217 54.840 0.023 0.000 0.749 1027 L CB -0.523 41.548 42.059 0.020 0.000 0.893 1027 L HN 0.106 nan 8.230 nan 0.000 0.432 1028 R N -0.075 120.442 120.500 0.029 0.000 2.096 1028 R HA -0.171 4.169 4.340 0.000 0.000 0.240 1028 R C 2.240 178.555 176.300 0.025 0.000 1.139 1028 R CA 2.568 58.685 56.100 0.029 0.000 0.952 1028 R CB -1.347 28.977 30.300 0.040 0.000 0.854 1028 R HN 0.492 nan 8.270 nan 0.000 0.436 1029 V N -1.037 118.893 119.914 0.026 0.000 2.427 1029 V HA -0.122 3.998 4.120 0.000 0.000 0.248 1029 V C 2.165 178.269 176.094 0.018 0.000 1.051 1029 V CA 2.159 64.472 62.300 0.021 0.000 1.048 1029 V CB -0.672 31.165 31.823 0.023 0.000 0.666 1029 V HN 0.534 nan 8.190 nan 0.000 0.456 1030 E N 1.015 121.226 120.200 0.018 0.000 2.031 1030 E HA -0.188 4.162 4.350 0.000 0.000 0.193 1030 E C 2.309 178.917 176.600 0.013 0.000 0.994 1030 E CA 1.783 58.193 56.400 0.015 0.000 0.800 1030 E CB -0.187 29.522 29.700 0.015 0.000 0.752 1030 E HN 0.702 nan 8.360 nan 0.000 0.447 1031 S N 1.155 116.863 115.700 0.014 0.000 2.365 1031 S HA -0.170 4.300 4.470 0.000 0.000 0.225 1031 S C 2.054 176.661 174.600 0.011 0.000 1.039 1031 S CA 1.127 59.334 58.200 0.012 0.000 1.033 1031 S CB -0.353 62.855 63.200 0.013 0.000 0.887 1031 S HN 0.288 nan 8.310 nan 0.000 0.447 1032 L N 0.885 122.116 121.223 0.012 0.000 2.127 1032 L HA -0.180 4.160 4.340 0.000 0.000 0.211 1032 L C 2.480 179.356 176.870 0.009 0.000 1.089 1032 L CA 1.288 56.134 54.840 0.011 0.000 0.757 1032 L CB -0.386 41.679 42.059 0.011 0.000 0.899 1032 L HN 0.295 nan 8.230 nan 0.000 0.434 1033 K N -0.463 119.942 120.400 0.009 0.000 2.021 1033 K HA -0.135 4.185 4.320 0.000 0.000 0.205 1033 K C 2.091 178.695 176.600 0.007 0.000 1.047 1033 K CA 1.038 57.330 56.287 0.008 0.000 0.943 1033 K CB -0.124 32.381 32.500 0.009 0.000 0.725 1033 K HN 0.300 nan 8.250 nan 0.000 0.439 1034 Q N 0.282 120.086 119.800 0.008 0.000 2.248 1034 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 1034 Q C 1.623 177.626 176.000 0.006 0.000 0.984 1034 Q CA 1.148 56.955 55.803 0.007 0.000 0.875 1034 Q CB 0.117 28.859 28.738 0.007 0.000 0.910 1034 Q HN 0.107 nan 8.270 nan 0.000 0.433 1035 R N -1.123 119.381 120.500 0.007 0.000 2.312 1035 R HA 0.122 4.463 4.340 0.000 0.000 0.205 1035 R C 1.185 177.489 176.300 0.005 0.000 0.904 1035 R CA 0.727 56.831 56.100 0.006 0.000 1.052 1035 R CB 0.064 30.368 30.300 0.007 0.000 1.014 1035 R HN 0.356 nan 8.270 nan 0.000 0.503 1036 G N 1.924 110.727 108.800 0.005 0.000 2.203 1036 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 1036 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 1036 G C -0.199 174.704 174.900 0.005 0.000 1.012 1036 G CA 0.594 45.697 45.100 0.005 0.000 0.749 1036 G HN 0.405 nan 8.290 nan 0.000 0.512 1037 E N -0.297 119.907 120.200 0.006 0.000 2.349 1037 E HA 0.465 4.815 4.350 0.000 0.000 0.262 1037 E C 0.489 177.092 176.600 0.005 0.000 1.088 1037 E CA -0.525 55.878 56.400 0.006 0.000 0.899 1037 E CB 0.965 30.669 29.700 0.007 0.000 1.044 1037 E HN 0.304 nan 8.360 nan 0.000 0.420 1038 K N 1.906 122.308 120.400 0.005 0.000 2.118 1038 K HA 0.134 4.454 4.320 0.000 0.000 0.267 1038 K C -0.303 176.300 176.600 0.004 0.000 0.991 1038 K CA -0.656 55.634 56.287 0.004 0.000 0.916 1038 K CB 0.749 33.251 32.500 0.002 0.000 1.041 1038 K HN 0.408 nan 8.250 nan 0.000 0.455 1039 K N 2.414 122.816 120.400 0.003 0.000 2.230 1039 K HA 0.038 4.358 4.320 0.000 0.000 0.253 1039 K C -0.259 176.343 176.600 0.002 0.000 1.008 1039 K CA -0.382 55.907 56.287 0.003 0.000 0.910 1039 K CB 0.552 33.052 32.500 0.000 0.000 0.994 1039 K HN 0.461 nan 8.250 nan 0.000 0.495 1040 Q N 0.606 120.409 119.800 0.004 0.000 2.479 1040 Q HA -0.078 4.262 4.340 0.000 0.000 0.267 1040 Q C -0.516 175.482 176.000 -0.002 0.000 1.071 1040 Q CA 0.045 55.850 55.803 0.003 0.000 0.935 1040 Q CB 0.418 29.160 28.738 0.008 0.000 1.295 1040 Q HN 0.580 nan 8.270 nan 0.000 0.476 1041 D N -0.163 120.236 120.400 -0.002 0.000 2.349 1041 D HA 0.145 4.785 4.640 0.000 0.000 0.266 1041 D C 0.654 176.948 176.300 -0.010 0.000 1.293 1041 D CA 1.436 55.432 54.000 -0.005 0.000 0.926 1041 D CB -0.257 40.541 40.800 -0.003 0.000 1.090 1041 D HN 0.694 nan 8.370 nan 0.000 0.502 1042 G N 3.361 112.151 108.800 -0.016 0.000 2.175 1042 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 1042 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 1042 G C 0.405 175.283 174.900 -0.038 0.000 0.982 1042 G CA 0.190 45.275 45.100 -0.026 0.000 0.641 1042 G HN 0.629 nan 8.290 nan 0.000 0.527 1043 E N 0.403 120.584 120.200 -0.032 0.000 2.404 1043 E HA 0.434 4.785 4.350 0.000 0.000 0.261 1043 E C 0.252 176.818 176.600 -0.056 0.000 1.074 1043 E CA -0.158 56.216 56.400 -0.043 0.000 0.917 1043 E CB 0.338 30.025 29.700 -0.020 0.000 0.965 1043 E HN 0.194 nan 8.360 nan 0.000 0.433 1044 K N 4.489 124.839 120.400 -0.084 0.000 2.293 1044 K HA 0.291 4.611 4.320 0.000 0.000 0.267 1044 K C -1.340 175.223 176.600 -0.060 0.000 1.010 1044 K CA -0.334 55.901 56.287 -0.087 0.000 0.875 1044 K CB 0.561 32.972 32.500 -0.148 0.000 1.106 1044 K HN 0.404 nan 8.250 nan 0.000 0.450 1045 L N 5.550 126.755 121.223 -0.031 0.000 2.289 1045 L HA 0.454 4.794 4.340 0.000 0.000 0.285 1045 L C 0.411 177.283 176.870 0.004 0.000 1.049 1045 L CA -1.035 53.801 54.840 -0.007 0.000 0.804 1045 L CB 1.324 43.383 42.059 0.001 0.000 1.195 1045 L HN 0.658 nan 8.230 nan 0.000 0.428 1046 I N 4.222 124.805 120.570 0.022 0.000 2.505 1046 I HA 0.047 4.217 4.170 0.000 0.000 0.287 1046 I C 0.469 176.614 176.117 0.047 0.000 1.104 1046 I CA -0.082 61.244 61.300 0.042 0.000 1.387 1046 I CB 0.097 38.138 38.000 0.068 0.000 1.404 1046 I HN 0.634 nan 8.210 nan 0.000 0.528 1047 R N 8.851 129.381 120.500 0.051 0.000 2.594 1047 R HA 0.183 4.523 4.340 0.000 0.000 0.272 1047 R C -1.387 174.956 176.300 0.071 0.000 1.074 1047 R CA -1.237 54.895 56.100 0.052 0.000 1.105 1047 R CB 0.172 30.502 30.300 0.050 0.000 1.008 1047 R HN 0.511 nan 8.270 nan 0.000 0.472 1048 P HA -0.192 nan 4.420 nan 0.000 0.221 1048 P C 0.566 177.925 177.300 0.097 0.000 1.145 1048 P CA 1.346 64.487 63.100 0.068 0.000 0.795 1048 P CB 0.191 31.919 31.700 0.048 0.000 0.775 1049 A N -0.568 122.322 122.820 0.117 0.000 2.208 1049 A HA 0.007 4.327 4.320 0.000 0.000 0.209 1049 A C 0.998 178.749 177.584 0.278 0.000 1.161 1049 A CA 0.299 52.444 52.037 0.180 0.000 0.782 1049 A CB -0.522 18.569 19.000 0.151 0.000 0.816 1049 A HN 0.233 nan 8.150 nan 0.000 0.477 1050 E N -0.083 120.246 120.200 0.216 0.000 2.242 1050 E HA 0.572 4.923 4.350 0.000 0.000 0.275 1050 E C -0.923 175.852 176.600 0.292 0.000 1.002 1050 E CA -0.352 56.195 56.400 0.244 0.000 0.841 1050 E CB 1.400 31.192 29.700 0.153 0.000 1.109 1050 E HN 0.153 nan 8.360 nan 0.000 0.394 1051 S N 0.902 116.843 115.700 0.402 0.000 2.549 1051 S HA 0.347 4.818 4.470 0.000 0.000 0.280 1051 S C -0.744 174.130 174.600 0.456 0.000 1.109 1051 S CA -0.786 57.655 58.200 0.402 0.000 0.905 1051 S CB 1.708 65.212 63.200 0.507 0.000 1.081 1051 S HN 0.244 nan 8.310 nan 0.000 0.477 1052 V N 3.309 123.424 119.914 0.336 0.000 2.498 1052 V HA 0.424 4.544 4.120 0.000 0.000 0.279 1052 V C -1.085 175.234 176.094 0.376 0.000 1.048 1052 V CA -0.168 62.368 62.300 0.393 0.000 0.967 1052 V CB 0.150 32.164 31.823 0.319 0.000 0.988 1052 V HN 0.781 nan 8.190 nan 0.000 0.473 1053 Y N 3.269 123.788 120.300 0.364 0.000 2.549 1053 Y HA 0.682 5.232 4.550 0.000 0.000 0.339 1053 Y C 0.290 176.423 175.900 0.388 0.000 1.053 1053 Y CA -0.897 57.391 58.100 0.313 0.000 1.105 1053 Y CB 1.812 40.407 38.460 0.226 0.000 1.258 1053 Y HN 0.480 nan 8.280 nan 0.000 0.478 1054 R N 2.181 122.899 120.500 0.363 0.000 2.670 1054 R HA 0.692 5.032 4.340 0.000 0.000 0.289 1054 R C -2.259 174.109 176.300 0.113 0.000 0.965 1054 R CA -0.961 55.235 56.100 0.159 0.000 0.899 1054 R CB 1.521 31.859 30.300 0.064 0.000 1.173 1054 R HN 0.639 nan 8.270 nan 0.000 0.456 1055 L N 3.366 124.602 121.223 0.022 0.000 2.376 1055 L HA 0.414 4.755 4.340 0.000 0.000 0.275 1055 L C -1.365 175.330 176.870 -0.291 0.000 0.987 1055 L CA -0.247 54.532 54.840 -0.102 0.000 0.828 1055 L CB 1.916 43.961 42.059 -0.024 0.000 1.249 1055 L HN 0.590 nan 8.230 nan 0.000 0.409 1056 D N 4.891 125.147 120.400 -0.241 0.000 2.396 1056 D HA 0.208 4.848 4.640 0.000 0.000 0.225 1056 D C -0.731 175.462 176.300 -0.179 0.000 1.121 1056 D CA -0.148 53.754 54.000 -0.165 0.000 0.853 1056 D CB 0.492 41.248 40.800 -0.073 0.000 1.043 1056 D HN 0.379 nan 8.370 nan 0.000 0.500 1057 F N 4.231 124.164 119.950 -0.029 0.000 2.556 1057 F HA 0.061 4.588 4.527 0.000 0.000 0.344 1057 F C 2.181 177.943 175.800 -0.063 0.000 1.255 1057 F CA -0.476 57.486 58.000 -0.063 0.000 1.091 1057 F CB -0.057 38.885 39.000 -0.097 0.000 1.325 1057 F HN 0.412 nan 8.300 nan 0.000 0.627 1058 I N -0.532 120.083 120.570 0.075 0.000 2.700 1058 I HA -0.140 4.030 4.170 0.000 0.000 0.261 1058 I C 0.558 176.693 176.117 0.031 0.000 1.219 1058 I CA 0.987 62.309 61.300 0.037 0.000 1.463 1058 I CB -0.259 37.749 38.000 0.013 0.000 1.092 1058 I HN 0.546 nan 8.210 nan 0.000 0.452 1059 Q N 0.813 120.634 119.800 0.035 0.000 2.315 1059 Q HA 0.308 4.648 4.340 0.000 0.000 0.273 1059 Q C -0.407 175.565 176.000 -0.047 0.000 1.053 1059 Q CA -0.565 55.230 55.803 -0.014 0.000 0.817 1059 Q CB 2.210 30.927 28.738 -0.035 0.000 1.326 1059 Q HN 0.282 nan 8.270 nan 0.000 0.423 1060 Q N 0.698 120.439 119.800 -0.098 0.000 2.391 1060 Q HA 0.176 4.516 4.340 0.000 0.000 0.243 1060 Q C -0.179 175.695 176.000 -0.211 0.000 0.874 1060 Q CA 0.047 55.726 55.803 -0.207 0.000 0.950 1060 Q CB 1.147 29.774 28.738 -0.186 0.000 1.103 1060 Q HN 0.510 nan 8.270 nan 0.000 0.544 1061 Q N 0.833 120.552 119.800 -0.135 0.000 2.193 1061 Q HA 0.253 4.593 4.340 0.000 0.000 0.246 1061 Q C -0.539 175.404 176.000 -0.095 0.000 0.959 1061 Q CA -0.251 55.487 55.803 -0.109 0.000 0.904 1061 Q CB 1.083 29.777 28.738 -0.073 0.000 1.238 1061 Q HN 0.056 nan 8.270 nan 0.000 0.469 1062 K N 0.403 120.760 120.400 -0.071 0.000 3.148 1062 K HA -0.190 4.131 4.320 0.000 0.000 0.267 1062 K C -0.688 175.883 176.600 -0.048 0.000 0.996 1062 K CA 0.284 56.544 56.287 -0.045 0.000 0.737 1062 K CB -1.499 30.983 32.500 -0.030 0.000 1.308 1062 K HN 0.423 nan 8.250 nan 0.000 0.470 1063 L N 0.551 121.727 121.223 -0.077 0.000 2.334 1063 L HA 0.403 4.743 4.340 0.000 0.000 0.276 1063 L C 0.009 176.924 176.870 0.074 0.000 1.014 1063 L CA -0.646 54.146 54.840 -0.080 0.000 0.815 1063 L CB 1.846 43.678 42.059 -0.377 0.000 1.268 1063 L HN 0.209 nan 8.230 nan 0.000 0.428 1064 Q N 2.626 122.564 119.800 0.231 0.000 2.274 1064 Q HA 0.295 4.635 4.340 0.000 0.000 0.268 1064 Q C -1.364 174.876 176.000 0.400 0.000 1.015 1064 Q CA -0.736 55.229 55.803 0.270 0.000 0.775 1064 Q CB 2.092 30.915 28.738 0.142 0.000 1.256 1064 Q HN 0.494 nan 8.270 nan 0.000 0.442 1065 F N 3.795 123.888 119.950 0.239 0.000 2.578 1065 F HA 0.042 4.569 4.527 0.001 0.000 0.381 1065 F C 0.379 176.104 175.800 -0.125 0.000 1.069 1065 F CA 0.899 58.830 58.000 -0.117 0.000 1.231 1065 F CB 0.903 39.801 39.000 -0.171 0.000 1.086 1065 F HN 0.826 nan 8.300 nan 0.000 0.564 1066 D N 2.947 122.746 120.400 -1.002 0.000 2.943 1066 D HA 0.053 4.693 4.640 0.000 0.000 0.282 1066 D C -0.315 175.414 176.300 -0.953 0.000 1.148 1066 D CA 1.098 54.703 54.000 -0.658 0.000 1.006 1066 D CB 0.252 40.890 40.800 -0.270 0.000 1.168 1066 D HN 0.664 nan 8.370 nan 0.000 0.450 1067 H N -2.995 115.231 119.070 -1.407 0.000 2.967 1067 H HA 0.220 4.777 4.556 0.001 0.000 0.318 1067 H C -1.568 173.334 175.328 -0.710 0.000 1.375 1067 H CA -1.031 54.454 56.048 -0.938 0.000 1.132 1067 H CB -0.515 29.025 29.762 -0.369 0.000 1.848 1067 H HN 0.060 nan 8.280 nan 0.000 0.524 1068 W N 0.686 121.817 121.300 -0.282 0.000 2.375 1068 W HA 0.358 5.018 4.660 0.000 0.000 0.336 1068 W C 0.681 176.893 176.519 -0.511 0.000 1.160 1068 W CA -0.228 56.893 57.345 -0.373 0.000 1.266 1068 W CB 0.776 30.066 29.460 -0.283 0.000 1.195 1068 W HN 0.551 nan 8.180 nan 0.000 0.599 1069 N N 1.733 120.278 118.700 -0.259 0.000 2.791 1069 N HA 0.227 4.968 4.740 0.000 0.000 0.265 1069 N C -2.059 173.254 175.510 -0.328 0.000 1.580 1069 N CA -0.139 52.745 53.050 -0.276 0.000 0.809 1069 N CB 0.396 38.712 38.487 -0.285 0.000 1.178 1069 N HN 0.120 nan 8.380 nan 0.000 0.499 1070 V N 1.638 121.234 119.914 -0.529 0.000 2.370 1070 V HA 0.564 4.684 4.120 0.000 0.000 0.283 1070 V C -0.082 175.760 176.094 -0.421 0.000 1.023 1070 V CA -0.671 61.230 62.300 -0.666 0.000 0.857 1070 V CB 1.601 32.531 31.823 -1.488 0.000 0.985 1070 V HN 0.098 nan 8.190 nan 0.000 0.443 1071 V N 6.423 126.189 119.914 -0.247 0.000 2.709 1071 V HA 0.524 4.645 4.120 0.000 0.000 0.308 1071 V C -0.532 175.527 176.094 -0.059 0.000 1.062 1071 V CA -0.531 61.698 62.300 -0.117 0.000 0.901 1071 V CB 2.233 34.011 31.823 -0.075 0.000 1.003 1071 V HN 0.659 nan 8.190 nan 0.000 0.425 1072 L N 3.799 125.018 121.223 -0.007 0.000 2.322 1072 L HA 0.505 4.845 4.340 0.000 0.000 0.281 1072 L C 0.316 177.211 176.870 0.042 0.000 1.014 1072 L CA -0.650 54.212 54.840 0.037 0.000 0.815 1072 L CB 1.977 44.081 42.059 0.074 0.000 1.247 1072 L HN 0.836 nan 8.230 nan 0.000 0.421 1073 D N 1.552 121.978 120.400 0.043 0.000 2.325 1073 D HA 0.034 4.674 4.640 0.000 0.000 0.234 1073 D C 0.065 176.391 176.300 0.044 0.000 1.122 1073 D CA 0.103 54.125 54.000 0.037 0.000 0.850 1073 D CB 0.262 41.079 40.800 0.029 0.000 0.921 1073 D HN 0.338 nan 8.370 nan 0.000 0.513 1074 K N -0.326 120.109 120.400 0.058 0.000 2.568 1074 K HA 0.402 4.722 4.320 0.000 0.000 0.273 1074 K C -3.198 173.450 176.600 0.079 0.000 0.951 1074 K CA -1.826 54.498 56.287 0.061 0.000 0.854 1074 K CB 1.840 34.375 32.500 0.059 0.000 1.424 1074 K HN -0.314 nan 8.250 nan 0.000 0.427 1075 P HA 0.252 nan 4.420 nan 0.000 0.268 1075 P C -0.698 176.668 177.300 0.110 0.000 1.204 1075 P CA 0.159 63.318 63.100 0.098 0.000 0.768 1075 P CB 1.077 32.826 31.700 0.082 0.000 0.842 1076 G N 1.185 110.072 108.800 0.143 0.000 2.325 1076 G HA2 0.457 4.417 3.960 0.000 0.000 0.295 1076 G HA3 0.457 4.417 3.960 0.000 0.000 0.295 1076 G C -2.004 173.013 174.900 0.196 0.000 1.274 1076 G CA -0.591 44.597 45.100 0.146 0.000 0.857 1076 G HN 0.575 nan 8.290 nan 0.000 0.499 1077 K N -0.987 119.515 120.400 0.171 0.000 2.523 1077 K HA 0.709 5.030 4.320 0.000 0.000 0.257 1077 K C -1.163 175.501 176.600 0.107 0.000 0.932 1077 K CA -0.740 55.662 56.287 0.192 0.000 0.812 1077 K CB 2.540 35.124 32.500 0.139 0.000 1.326 1077 K HN 1.357 nan 8.250 nan 0.000 0.433 1078 V N -0.890 119.073 119.914 0.082 0.000 2.888 1078 V HA 0.647 4.767 4.120 0.000 0.000 0.309 1078 V C -1.058 175.015 176.094 -0.035 0.000 1.114 1078 V CA -0.569 61.670 62.300 -0.102 0.000 0.940 1078 V CB 1.768 33.418 31.823 -0.287 0.000 1.021 1078 V HN 0.741 nan 8.190 nan 0.000 0.426 1079 T N 5.304 119.790 114.554 -0.112 0.000 2.792 1079 T HA 0.676 5.026 4.350 0.000 0.000 0.280 1079 T C -0.305 174.349 174.700 -0.077 0.000 0.990 1079 T CA -0.124 61.945 62.100 -0.051 0.000 0.960 1079 T CB 1.121 69.969 68.868 -0.034 0.000 0.939 1079 T HN 0.672 nan 8.240 nan 0.000 0.439 1080 I N 3.589 124.148 120.570 -0.018 0.000 2.330 1080 I HA 0.284 4.454 4.170 0.000 0.000 0.286 1080 I C 0.083 176.355 176.117 0.260 0.000 1.025 1080 I CA -0.556 60.770 61.300 0.044 0.000 1.197 1080 I CB 1.117 39.062 38.000 -0.092 0.000 1.358 1080 I HN 0.513 nan 8.210 nan 0.000 0.467 1081 T N 4.687 119.398 114.554 0.262 0.000 2.770 1081 T HA 0.440 4.791 4.350 0.000 0.000 0.283 1081 T C 0.501 175.414 174.700 0.356 0.000 0.988 1081 T CA -0.576 61.641 62.100 0.195 0.000 0.957 1081 T CB 1.605 70.507 68.868 0.057 0.000 0.930 1081 T HN 0.718 nan 8.240 nan 0.000 0.443 1082 G N 2.034 111.014 108.800 0.299 0.000 2.537 1082 G HA2 0.558 4.518 3.960 0.000 0.000 0.273 1082 G HA3 0.558 4.518 3.960 0.000 0.000 0.273 1082 G C 0.036 174.937 174.900 0.001 0.000 1.189 1082 G CA -0.548 44.678 45.100 0.209 0.000 0.881 1082 G HN 0.789 nan 8.290 nan 0.000 0.535 1083 T N -2.396 112.136 114.554 -0.036 0.000 2.924 1083 T HA 0.591 4.941 4.350 0.000 0.000 0.291 1083 T C 0.339 175.085 174.700 0.078 0.000 1.045 1083 T CA -0.484 61.629 62.100 0.022 0.000 1.015 1083 T CB 1.596 70.526 68.868 0.104 0.000 1.103 1083 T HN 0.666 nan 8.240 nan 0.000 0.496 1084 S N 0.841 116.590 115.700 0.081 0.000 2.558 1084 S HA -0.002 4.468 4.470 0.000 0.000 0.288 1084 S C 1.231 175.943 174.600 0.186 0.000 1.318 1084 S CA -0.347 57.919 58.200 0.110 0.000 1.056 1084 S CB 0.121 63.374 63.200 0.088 0.000 0.853 1084 S HN 0.691 nan 8.310 nan 0.000 0.505 1085 Q N 2.650 122.533 119.800 0.138 0.000 2.515 1085 Q HA 0.070 4.410 4.340 0.000 0.000 0.212 1085 Q C 0.383 176.468 176.000 0.142 0.000 0.970 1085 Q CA 0.574 56.462 55.803 0.142 0.000 0.941 1085 Q CB -0.202 28.587 28.738 0.085 0.000 0.998 1085 Q HN 0.634 nan 8.270 nan 0.000 0.518 1086 N N -0.817 117.977 118.700 0.157 0.000 2.204 1086 N HA -0.012 4.728 4.740 0.000 0.000 0.219 1086 N C -0.552 175.081 175.510 0.205 0.000 1.151 1086 N CA -0.127 53.005 53.050 0.137 0.000 0.867 1086 N CB 0.410 38.955 38.487 0.096 0.000 1.043 1086 N HN 0.181 nan 8.380 nan 0.000 0.516 1087 W N 3.525 124.852 121.300 0.045 0.000 2.311 1087 W HA 0.187 4.847 4.660 0.000 0.000 0.310 1087 W C 0.114 176.647 176.519 0.022 0.000 1.274 1087 W CA -0.685 56.676 57.345 0.027 0.000 1.215 1087 W CB 0.387 29.862 29.460 0.025 0.000 1.227 1087 W HN -0.117 nan 8.180 nan 0.000 0.523 1088 T N 5.522 119.910 114.554 -0.276 0.000 3.029 1088 T HA 0.275 4.625 4.350 0.000 0.000 0.346 1088 T C -1.811 172.457 174.700 -0.720 0.000 1.211 1088 T CA -1.922 59.930 62.100 -0.412 0.000 1.009 1088 T CB 1.198 69.985 68.868 -0.134 0.000 1.084 1088 T HN 0.230 nan 8.240 nan 0.000 0.536 1089 P HA -0.147 nan 4.420 nan 0.000 0.218 1089 P C 0.944 178.002 177.300 -0.404 0.000 1.152 1089 P CA 1.183 63.619 63.100 -1.106 0.000 0.857 1089 P CB 0.153 31.118 31.700 -1.225 0.000 0.787 1090 D N -2.011 118.208 120.400 -0.300 0.000 2.333 1090 D HA 0.075 4.715 4.640 0.000 0.000 0.208 1090 D C 1.793 178.044 176.300 -0.081 0.000 0.984 1090 D CA 0.662 54.573 54.000 -0.148 0.000 0.873 1090 D CB 0.017 40.744 40.800 -0.122 0.000 0.935 1090 D HN 0.246 nan 8.370 nan 0.000 0.521 1091 L N -0.196 120.979 121.223 -0.080 0.000 2.388 1091 L HA 0.145 4.485 4.340 0.000 0.000 0.209 1091 L C 0.905 177.790 176.870 0.024 0.000 1.061 1091 L CA 0.506 55.332 54.840 -0.024 0.000 0.834 1091 L CB 0.125 42.169 42.059 -0.025 0.000 1.029 1091 L HN -0.056 nan 8.230 nan 0.000 0.473 1092 T N -2.881 111.712 114.554 0.065 0.000 2.909 1092 T HA 0.379 4.729 4.350 0.000 0.000 0.299 1092 T C -0.619 174.260 174.700 0.299 0.000 1.073 1092 T CA -0.766 61.424 62.100 0.150 0.000 0.999 1092 T CB 1.838 70.808 68.868 0.170 0.000 1.098 1092 T HN -0.025 nan 8.240 nan 0.000 0.477 1093 N N 1.084 119.920 118.700 0.227 0.000 2.525 1093 N HA 0.423 5.163 4.740 0.000 0.000 0.271 1093 N C 0.221 175.830 175.510 0.166 0.000 1.194 1093 N CA -0.855 52.332 53.050 0.229 0.000 0.964 1093 N CB 0.581 39.128 38.487 0.100 0.000 1.126 1093 N HN 0.575 nan 8.380 nan 0.000 0.452 1097 R N 1.800 122.249 120.500 -0.085 0.000 2.280 1097 R HA 0.188 4.528 4.340 0.000 0.000 0.207 1097 R C 1.662 177.916 176.300 -0.077 0.000 1.043 1097 R CA 1.125 57.185 56.100 -0.068 0.000 1.006 1097 R CB -0.370 29.902 30.300 -0.047 0.000 0.885 1097 R HN 0.329 nan 8.270 nan 0.000 0.467 1098 Q N 0.790 120.521 119.800 -0.115 0.000 2.444 1098 Q HA 0.197 4.537 4.340 0.000 0.000 0.206 1098 Q C -0.188 175.737 176.000 -0.125 0.000 0.948 1098 Q CA 0.052 55.784 55.803 -0.119 0.000 0.946 1098 Q CB 0.299 28.924 28.738 -0.188 0.000 1.027 1098 Q HN 0.349 nan 8.270 nan 0.000 0.513 1099 L N 1.747 122.894 121.223 -0.128 0.000 2.319 1099 L HA 0.230 4.570 4.340 0.000 0.000 0.280 1099 L C -0.210 176.596 176.870 -0.107 0.000 1.099 1099 L CA -0.388 54.384 54.840 -0.114 0.000 0.828 1099 L CB 0.607 42.601 42.059 -0.108 0.000 1.150 1099 L HN 0.068 nan 8.230 nan 0.000 0.442 1100 L N 2.564 123.710 121.223 -0.129 0.000 2.397 1100 L HA 0.263 4.603 4.340 0.000 0.000 0.271 1100 L C -0.225 176.502 176.870 -0.238 0.000 1.148 1100 L CA -0.155 54.581 54.840 -0.173 0.000 0.825 1100 L CB 0.922 42.856 42.059 -0.208 0.000 1.117 1100 L HN 0.567 nan 8.230 nan 0.000 0.456 1101 D N 3.223 123.513 120.400 -0.184 0.000 2.375 1101 D HA 0.494 5.134 4.640 0.000 0.000 0.247 1101 D C -2.354 173.850 176.300 -0.159 0.000 1.061 1101 D CA -1.227 52.675 54.000 -0.163 0.000 0.834 1101 D CB 1.748 42.493 40.800 -0.092 0.000 1.247 1101 D HN 0.241 nan 8.370 nan 0.000 0.489 1102 P HA 0.515 nan 4.420 nan 0.000 0.283 1102 P C -1.361 175.761 177.300 -0.297 0.000 1.278 1102 P CA -0.747 62.260 63.100 -0.155 0.000 0.834 1102 P CB 1.530 33.202 31.700 -0.046 0.000 1.150 1103 A N 0.332 123.046 122.820 -0.176 0.000 2.282 1103 A HA 0.674 4.994 4.320 0.000 0.000 0.319 1103 A C -0.177 177.423 177.584 0.027 0.000 1.121 1103 A CA -0.587 51.379 52.037 -0.119 0.000 0.836 1103 A CB 0.365 19.326 19.000 -0.066 0.000 1.146 1103 A HN 0.621 nan 8.150 nan 0.000 0.494 1104 A N 1.098 123.980 122.820 0.102 0.000 2.260 1104 A HA 0.648 4.968 4.320 0.000 0.000 0.314 1104 A C -0.468 176.935 177.584 -0.301 0.000 1.257 1104 A CA -0.320 51.595 52.037 -0.202 0.000 0.871 1104 A CB -0.123 18.574 19.000 -0.506 0.000 1.166 1104 A HN 0.662 nan 8.150 nan 0.000 0.522 1105 I N 2.407 122.743 120.570 -0.390 0.000 2.378 1105 I HA 0.479 4.650 4.170 0.000 0.000 0.291 1105 I C -1.178 174.739 176.117 -0.333 0.000 0.992 1105 I CA -0.227 60.986 61.300 -0.145 0.000 1.154 1105 I CB 1.381 39.440 38.000 0.098 0.000 1.315 1105 I HN 0.533 nan 8.210 nan 0.000 0.448 1106 F N 4.862 124.873 119.950 0.103 0.000 2.532 1106 F HA 0.656 5.184 4.527 0.000 0.000 0.321 1106 F C -0.529 175.400 175.800 0.215 0.000 1.089 1106 F CA -0.622 57.378 58.000 0.000 0.000 0.926 1106 F CB 1.734 40.635 39.000 -0.164 0.000 1.168 1106 F HN 0.502 nan 8.300 nan 0.000 0.459 1107 W N 1.370 122.803 121.300 0.221 0.000 3.137 1107 W HA 0.772 5.432 4.660 0.000 0.000 0.324 1107 W C -1.916 174.681 176.519 0.130 0.000 1.253 1107 W CA -1.406 56.018 57.345 0.131 0.000 1.183 1107 W CB 1.329 30.831 29.460 0.070 0.000 1.424 1107 W HN 0.571 nan 8.180 nan 0.000 0.566 1108 R N 2.672 123.373 120.500 0.335 0.000 2.483 1108 R HA 0.426 4.766 4.340 0.000 0.000 0.303 1108 R C -0.688 175.754 176.300 0.237 0.000 0.987 1108 R CA -0.667 55.562 56.100 0.215 0.000 0.881 1108 R CB 1.386 31.769 30.300 0.138 0.000 1.177 1108 R HN 0.674 nan 8.270 nan 0.000 0.451 1109 K N 1.957 122.496 120.400 0.232 0.000 2.090 1109 K HA 0.058 4.378 4.320 0.000 0.000 0.250 1109 K C 0.804 177.469 176.600 0.108 0.000 1.004 1109 K CA -0.523 55.867 56.287 0.172 0.000 0.919 1109 K CB 1.167 33.772 32.500 0.174 0.000 1.045 1109 K HN 0.614 nan 8.250 nan 0.000 0.471 1110 E N 1.321 121.569 120.200 0.080 0.000 2.094 1110 E HA -0.325 4.026 4.350 0.000 0.000 0.232 1110 E C 0.604 177.234 176.600 0.051 0.000 1.055 1110 E CA 2.106 58.541 56.400 0.058 0.000 0.923 1110 E CB 0.075 29.801 29.700 0.044 0.000 0.815 1110 E HN 0.497 nan 8.360 nan 0.000 0.502 1111 D N -0.226 120.201 120.400 0.045 0.000 2.349 1111 D HA 0.002 4.642 4.640 0.000 0.000 0.215 1111 D C 0.329 176.652 176.300 0.038 0.000 1.016 1111 D CA 0.361 54.383 54.000 0.037 0.000 0.870 1111 D CB 0.223 41.040 40.800 0.029 0.000 0.917 1111 D HN 0.094 nan 8.370 nan 0.000 0.524 1112 S N 0.039 115.768 115.700 0.048 0.000 2.616 1112 S HA 0.256 4.726 4.470 0.000 0.000 0.277 1112 S C 0.478 175.107 174.600 0.049 0.000 1.234 1112 S CA -0.682 57.545 58.200 0.045 0.000 1.028 1112 S CB 2.168 65.398 63.200 0.050 0.000 0.988 1112 S HN -0.210 nan 8.310 nan 0.000 0.522 1113 D N 0.616 121.041 120.400 0.041 0.000 2.389 1113 D HA 0.318 4.959 4.640 0.000 0.000 0.206 1113 D C 1.091 177.418 176.300 0.045 0.000 1.055 1113 D CA 0.281 54.305 54.000 0.041 0.000 0.856 1113 D CB 0.058 40.877 40.800 0.032 0.000 0.957 1113 D HN 0.705 nan 8.370 nan 0.000 0.509 1117 W N 0.627 121.240 121.300 -1.146 0.000 2.923 1117 W HA 0.450 5.111 4.660 0.000 0.000 0.373 1117 W C -0.930 175.273 176.519 -0.527 0.000 1.205 1117 W CA -0.835 55.821 57.345 -1.149 0.000 1.180 1117 W CB -0.070 28.790 29.460 -1.001 0.000 1.477 1117 W HN 0.258 nan 8.180 nan 0.000 0.581 1118 N N 0.833 119.509 118.700 -0.040 0.000 2.895 1118 N HA 0.043 4.783 4.740 0.000 0.000 0.277 1118 N C 0.250 175.814 175.510 0.090 0.000 1.185 1118 N CA 0.131 53.222 53.050 0.069 0.000 1.106 1118 N CB 0.522 39.073 38.487 0.106 0.000 1.422 1118 N HN 0.671 nan 8.380 nan 0.000 0.521 1119 E N 1.546 121.720 120.200 -0.044 0.000 2.095 1119 E HA -0.299 4.051 4.350 0.000 0.000 0.212 1119 E C 1.826 178.540 176.600 0.190 0.000 1.044 1119 E CA 2.783 59.235 56.400 0.087 0.000 0.857 1119 E CB -0.486 29.153 29.700 -0.102 0.000 0.764 1119 E HN 0.733 nan 8.360 nan 0.000 0.462 1120 A N 1.008 123.893 122.820 0.108 0.000 1.877 1120 A HA -0.239 4.081 4.320 0.000 0.000 0.216 1120 A C 1.819 179.485 177.584 0.136 0.000 1.186 1120 A CA 2.018 54.123 52.037 0.114 0.000 0.620 1120 A CB -0.566 18.477 19.000 0.071 0.000 0.822 1120 A HN 0.149 nan 8.150 nan 0.000 0.443 1121 D N -0.218 120.253 120.400 0.119 0.000 2.149 1121 D HA 0.041 4.682 4.640 0.000 0.000 0.201 1121 D C 2.232 178.650 176.300 0.197 0.000 0.972 1121 D CA 1.354 55.427 54.000 0.122 0.000 0.835 1121 D CB -0.441 40.401 40.800 0.070 0.000 0.966 1121 D HN 0.403 nan 8.370 nan 0.000 0.476 1122 A N 0.723 123.658 122.820 0.191 0.000 1.933 1122 A HA -0.142 4.178 4.320 0.000 0.000 0.218 1122 A C 2.122 179.980 177.584 0.457 0.000 1.175 1122 A CA 0.956 53.133 52.037 0.234 0.000 0.628 1122 A CB -0.553 18.477 19.000 0.050 0.000 0.814 1122 A HN 0.233 nan 8.150 nan 0.000 0.444 1123 L N -0.066 121.376 121.223 0.365 0.000 2.044 1123 L HA -0.067 4.273 4.340 0.000 0.000 0.205 1123 L C 2.273 179.237 176.870 0.156 0.000 1.075 1123 L CA 2.572 57.598 54.840 0.310 0.000 0.747 1123 L CB -0.725 41.518 42.059 0.305 0.000 0.903 1123 L HN 0.592 nan 8.230 nan 0.000 0.435 1124 E N -1.063 119.243 120.200 0.177 0.000 2.070 1124 E HA -0.309 4.041 4.350 0.000 0.000 0.197 1124 E C 2.186 178.898 176.600 0.187 0.000 1.004 1124 E CA 1.692 58.180 56.400 0.147 0.000 0.805 1124 E CB -0.384 29.395 29.700 0.132 0.000 0.744 1124 E HN 0.462 nan 8.360 nan 0.000 0.451 1125 F N 1.187 121.170 119.950 0.057 0.000 2.075 1125 F HA -0.041 4.487 4.527 0.001 0.000 0.297 1125 F C 2.118 177.887 175.800 -0.052 0.000 1.113 1125 F CA 1.848 59.904 58.000 0.092 0.000 1.218 1125 F CB -1.152 37.981 39.000 0.222 0.000 0.984 1125 F HN 0.098 nan 8.300 nan 0.000 0.472 1126 G N 0.355 108.945 108.800 -0.350 0.000 2.440 1126 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 1126 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 1126 G C 1.513 175.813 174.900 -1.000 0.000 1.154 1126 G CA 0.795 44.950 45.100 -1.576 0.000 0.767 1126 G HN 0.454 nan 8.290 nan 0.000 0.552 1127 E N 0.625 120.567 120.200 -0.431 0.000 2.209 1127 E HA -0.125 4.225 4.350 0.000 0.000 0.196 1127 E C 2.603 179.225 176.600 0.036 0.000 0.993 1127 E CA 0.623 56.994 56.400 -0.048 0.000 0.819 1127 E CB -0.200 29.532 29.700 0.054 0.000 0.745 1127 E HN 0.472 nan 8.360 nan 0.000 0.477 1128 R N 0.465 120.999 120.500 0.056 0.000 2.148 1128 R HA 0.025 4.365 4.340 0.000 0.000 0.223 1128 R C 2.578 178.960 176.300 0.137 0.000 1.088 1128 R CA 0.422 56.598 56.100 0.127 0.000 0.985 1128 R CB -0.290 30.142 30.300 0.219 0.000 0.880 1128 R HN 0.156 nan 8.270 nan 0.000 0.451 1129 L N 0.308 121.617 121.223 0.143 0.000 2.127 1129 L HA -0.221 4.120 4.340 0.000 0.000 0.211 1129 L C 2.649 179.628 176.870 0.181 0.000 1.089 1129 L CA 1.288 56.289 54.840 0.267 0.000 0.757 1129 L CB -0.626 41.669 42.059 0.392 0.000 0.899 1129 L HN 0.224 nan 8.230 nan 0.000 0.434 1130 S N -0.123 115.685 115.700 0.180 0.000 2.359 1130 S HA -0.216 4.254 4.470 0.000 0.000 0.224 1130 S C 1.671 176.202 174.600 -0.115 0.000 1.035 1130 S CA 1.789 59.992 58.200 0.005 0.000 1.018 1130 S CB -0.177 63.083 63.200 0.099 0.000 0.876 1130 S HN 0.423 nan 8.310 nan 0.000 0.448 1131 D N 0.998 121.371 120.400 -0.046 0.000 2.149 1131 D HA 0.033 4.673 4.640 0.000 0.000 0.201 1131 D C 2.007 178.241 176.300 -0.110 0.000 0.972 1131 D CA 0.774 54.735 54.000 -0.065 0.000 0.835 1131 D CB -0.348 40.446 40.800 -0.010 0.000 0.966 1131 D HN 0.399 nan 8.370 nan 0.000 0.476 1132 L N 0.852 122.024 121.223 -0.085 0.000 2.131 1132 L HA -0.120 4.221 4.340 0.000 0.000 0.210 1132 L C 2.507 179.180 176.870 -0.328 0.000 1.092 1132 L CA 0.852 55.637 54.840 -0.091 0.000 0.759 1132 L CB -0.348 41.749 42.059 0.062 0.000 0.903 1132 L HN -0.034 nan 8.230 nan 0.000 0.435 1133 A N 0.196 122.595 122.820 -0.703 0.000 1.972 1133 A HA -0.199 4.122 4.320 0.000 0.000 0.219 1133 A C 2.284 179.484 177.584 -0.640 0.000 1.169 1133 A CA 1.467 52.670 52.037 -1.391 0.000 0.635 1133 A CB -0.275 17.742 19.000 -1.638 0.000 0.810 1133 A HN 0.328 nan 8.150 nan 0.000 0.446 1134 K N -0.447 119.726 120.400 -0.378 0.000 2.211 1134 K HA 0.051 4.371 4.320 0.000 0.000 0.203 1134 K C 1.559 178.068 176.600 -0.152 0.000 1.050 1134 K CA 1.104 57.259 56.287 -0.219 0.000 0.945 1134 K CB -0.246 32.164 32.500 -0.150 0.000 0.732 1134 K HN 0.551 nan 8.250 nan 0.000 0.451 1135 I N 0.897 121.381 120.570 -0.144 0.000 2.353 1135 I HA -0.180 3.991 4.170 0.000 0.000 0.248 1135 I C 0.799 176.883 176.117 -0.054 0.000 1.119 1135 I CA 0.695 61.951 61.300 -0.073 0.000 1.417 1135 I CB 0.045 38.023 38.000 -0.038 0.000 1.078 1135 I HN 0.175 nan 8.210 nan 0.000 0.421 1136 R N -0.793 119.662 120.500 -0.076 0.000 2.739 1136 R HA 0.239 4.579 4.340 0.000 0.000 0.266 1136 R C -0.388 175.924 176.300 0.020 0.000 1.044 1136 R CA -0.759 55.330 56.100 -0.018 0.000 0.885 1136 R CB 0.856 31.173 30.300 0.028 0.000 1.260 1136 R HN -0.299 nan 8.270 nan 0.000 0.477 1137 K N 0.218 120.657 120.400 0.065 0.000 2.280 1137 K HA -0.001 4.319 4.320 0.000 0.000 0.202 1137 K C 0.333 177.092 176.600 0.265 0.000 1.047 1137 K CA 1.385 57.768 56.287 0.160 0.000 0.942 1137 K CB 0.112 32.663 32.500 0.085 0.000 0.739 1137 K HN 0.358 nan 8.250 nan 0.000 0.457 1141 F N 1.653 121.871 119.950 0.446 0.000 2.613 1141 F HA 0.722 5.250 4.527 0.000 0.000 0.314 1141 F C -0.932 175.062 175.800 0.323 0.000 1.075 1141 F CA -0.949 57.260 58.000 0.349 0.000 0.945 1141 F CB 1.868 41.044 39.000 0.294 0.000 1.310 1141 F HN 0.185 nan 8.300 nan 0.000 0.467 1142 L N 3.443 124.922 121.223 0.426 0.000 2.319 1142 L HA 0.536 4.876 4.340 0.000 0.000 0.281 1142 L C -1.002 175.989 176.870 0.202 0.000 1.005 1142 L CA -0.433 54.581 54.840 0.289 0.000 0.828 1142 L CB 1.345 43.502 42.059 0.163 0.000 1.227 1142 L HN 0.477 nan 8.230 nan 0.000 0.415 1143 I N 2.837 123.507 120.570 0.167 0.000 2.339 1143 I HA 0.245 4.415 4.170 0.000 0.000 0.290 1143 I C -0.036 175.988 176.117 -0.156 0.000 0.994 1143 I CA -0.308 60.916 61.300 -0.125 0.000 1.191 1143 I CB 1.841 39.577 38.000 -0.441 0.000 1.343 1143 I HN 0.486 nan 8.210 nan 0.000 0.458 1144 T N 6.508 120.937 114.554 -0.209 0.000 2.744 1144 T HA 0.440 4.791 4.350 0.000 0.000 0.291 1144 T C -0.374 174.176 174.700 -0.250 0.000 0.957 1144 T CA -0.222 61.822 62.100 -0.094 0.000 1.002 1144 T CB 0.222 69.076 68.868 -0.023 0.000 0.919 1144 T HN 0.107 nan 8.240 nan 0.000 0.468 1145 F N 2.086 122.073 119.950 0.061 0.000 2.410 1145 F HA 0.535 5.062 4.527 0.000 0.000 0.349 1145 F C 1.283 177.112 175.800 0.049 0.000 1.117 1145 F CA -0.666 57.368 58.000 0.056 0.000 1.104 1145 F CB 0.853 39.891 39.000 0.063 0.000 1.122 1145 F HN 0.666 nan 8.300 nan 0.000 0.483 1146 G N 2.193 111.096 108.800 0.172 0.000 2.616 1146 G HA2 0.269 4.229 3.960 0.000 0.000 0.268 1146 G HA3 0.269 4.229 3.960 0.000 0.000 0.268 1146 G C -0.341 174.637 174.900 0.131 0.000 1.213 1146 G CA -0.744 44.427 45.100 0.118 0.000 0.926 1146 G HN 0.617 nan 8.290 nan 0.000 0.523 1147 E N -0.522 119.730 120.200 0.086 0.000 2.415 1147 E HA 0.292 4.642 4.350 0.000 0.000 0.262 1147 E C 1.022 177.669 176.600 0.078 0.000 1.038 1147 E CA 0.468 56.912 56.400 0.073 0.000 0.921 1147 E CB 0.561 30.289 29.700 0.047 0.000 0.950 1147 E HN 1.542 nan 8.360 nan 0.000 0.438 1148 G N 1.422 110.264 108.800 0.068 0.000 2.268 1148 G HA2 -0.296 3.664 3.960 0.000 0.000 0.240 1148 G HA3 -0.296 3.664 3.960 0.000 0.000 0.240 1148 G C 0.212 175.159 174.900 0.078 0.000 1.010 1148 G CA 0.251 45.389 45.100 0.064 0.000 0.618 1148 G HN 1.183 nan 8.290 nan 0.000 0.516 1149 V N -2.190 117.794 119.914 0.117 0.000 2.769 1149 V HA 0.948 5.068 4.120 0.000 0.000 0.312 1149 V C -0.363 175.795 176.094 0.108 0.000 1.061 1149 V CA -1.037 61.352 62.300 0.150 0.000 0.931 1149 V CB 1.912 33.879 31.823 0.240 0.000 1.010 1149 V HN 0.349 nan 8.190 nan 0.000 0.433 1150 E N 3.209 123.385 120.200 -0.039 0.000 2.410 1150 E HA 0.485 4.835 4.350 0.000 0.000 0.269 1150 E C -2.179 174.103 176.600 -0.530 0.000 0.937 1150 E CA -1.999 54.158 56.400 -0.405 0.000 0.793 1150 E CB 2.743 32.305 29.700 -0.231 0.000 1.314 1150 E HN 0.468 nan 8.360 nan 0.000 0.447 1151 P HA -0.265 nan 4.420 nan 0.000 0.217 1151 P C 0.904 178.205 177.300 0.003 0.000 1.148 1151 P CA 1.532 64.474 63.100 -0.264 0.000 0.834 1151 P CB 0.047 31.666 31.700 -0.136 0.000 0.783 1152 A N -0.188 122.598 122.820 -0.056 0.000 2.070 1152 A HA -0.183 4.138 4.320 0.000 0.000 0.220 1152 A C 1.888 179.488 177.584 0.027 0.000 1.159 1152 A CA 1.764 53.798 52.037 -0.004 0.000 0.656 1152 A CB -1.548 17.438 19.000 -0.023 0.000 0.800 1152 A HN 0.279 nan 8.150 nan 0.000 0.453 1153 N N -1.418 117.307 118.700 0.041 0.000 2.412 1153 N HA 0.206 4.946 4.740 0.000 0.000 0.184 1153 N C -0.048 175.517 175.510 0.093 0.000 1.101 1153 N CA 0.017 53.107 53.050 0.067 0.000 0.881 1153 N CB 0.198 38.734 38.487 0.082 0.000 0.969 1153 N HN 0.454 nan 8.380 nan 0.000 0.459 1154 L N 0.630 121.934 121.223 0.136 0.000 2.325 1154 L HA 0.422 4.762 4.340 0.000 0.000 0.278 1154 L C -1.005 175.904 176.870 0.064 0.000 1.023 1154 L CA -0.435 54.475 54.840 0.116 0.000 0.811 1154 L CB 1.265 43.457 42.059 0.223 0.000 1.249 1154 L HN -0.185 nan 8.230 nan 0.000 0.431 1155 K N 4.615 125.006 120.400 -0.015 0.000 2.640 1155 K HA 0.759 5.079 4.320 0.000 0.000 0.245 1155 K C -1.477 175.049 176.600 -0.123 0.000 0.962 1155 K CA -0.478 55.786 56.287 -0.037 0.000 0.896 1155 K CB 1.747 34.227 32.500 -0.032 0.000 1.147 1155 K HN 0.721 nan 8.250 nan 0.000 0.445 1156 A N 1.770 124.508 122.820 -0.138 0.000 2.365 1156 A HA 0.830 5.150 4.320 0.000 0.000 0.318 1156 A C -0.673 176.806 177.584 -0.174 0.000 1.091 1156 A CA -0.599 51.301 52.037 -0.228 0.000 0.763 1156 A CB 1.294 20.093 19.000 -0.335 0.000 1.248 1156 A HN 0.652 nan 8.150 nan 0.000 0.442 1157 S N -0.050 115.533 115.700 -0.195 0.000 2.615 1157 S HA 0.760 5.230 4.470 0.000 0.000 0.269 1157 S C -1.286 173.151 174.600 -0.271 0.000 1.161 1157 S CA -0.652 57.430 58.200 -0.197 0.000 0.817 1157 S CB 1.133 64.229 63.200 -0.172 0.000 1.131 1157 S HN 1.166 nan 8.310 nan 0.000 0.467 1158 V N 1.040 120.748 119.914 -0.343 0.000 2.680 1158 V HA 0.688 4.808 4.120 0.000 0.000 0.309 1158 V C -0.776 174.966 176.094 -0.587 0.000 1.052 1158 V CA -0.691 61.261 62.300 -0.581 0.000 0.908 1158 V CB 1.823 33.236 31.823 -0.683 0.000 1.001 1158 V HN 0.846 nan 8.190 nan 0.000 0.431 1159 V N 4.519 123.930 119.914 -0.837 0.000 2.417 1159 V HA 0.552 4.672 4.120 0.000 0.000 0.291 1159 V C -0.798 174.880 176.094 -0.693 0.000 1.024 1159 V CA -0.387 61.534 62.300 -0.631 0.000 0.861 1159 V CB 1.323 32.749 31.823 -0.663 0.000 0.985 1159 V HN 0.667 nan 8.190 nan 0.000 0.436 1160 F N 2.826 122.655 119.950 -0.202 0.000 2.508 1160 F HA 0.521 5.048 4.527 0.000 0.000 0.325 1160 F C 0.609 176.359 175.800 -0.084 0.000 1.090 1160 F CA -0.782 57.143 58.000 -0.125 0.000 0.945 1160 F CB 1.692 40.671 39.000 -0.034 0.000 1.156 1160 F HN 0.394 nan 8.300 nan 0.000 0.463 1161 N N 2.614 121.389 118.700 0.126 0.000 2.499 1161 N HA 0.155 4.895 4.740 0.000 0.000 0.281 1161 N C -0.869 174.694 175.510 0.088 0.000 1.098 1161 N CA -0.426 52.665 53.050 0.069 0.000 0.979 1161 N CB 1.127 39.636 38.487 0.037 0.000 1.121 1161 N HN 0.639 nan 8.380 nan 0.000 0.466 1162 Q N 1.821 121.653 119.800 0.054 0.000 2.294 1162 Q HA 0.338 4.679 4.340 0.000 0.000 0.257 1162 Q C 0.160 176.173 176.000 0.021 0.000 0.955 1162 Q CA -0.188 55.634 55.803 0.032 0.000 0.936 1162 Q CB 1.314 30.063 28.738 0.019 0.000 1.188 1162 Q HN 0.363 nan 8.270 nan 0.000 0.420 1163 L N 0.000 121.232 121.223 0.016 0.000 2.949 1163 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1163 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1163 L CB 0.000 42.067 42.059 0.013 0.000 0.961 1163 L HN 0.000 nan 8.230 nan 0.000 0.502