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 2cjf_1_F DATA FIRST_RESID 1002 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1002 R C 0.000 176.314 176.300 0.024 0.000 0.893 1002 R CA 0.000 56.112 56.100 0.021 0.000 0.921 1002 R CB 0.000 30.312 30.300 0.021 0.000 0.687 1003 S N 0.588 116.299 115.700 0.020 0.000 2.747 1003 S HA 0.450 4.920 4.470 0.000 0.000 0.300 1003 S C 0.817 175.431 174.600 0.025 0.000 1.121 1003 S CA -0.905 57.309 58.200 0.024 0.000 0.995 1003 S CB 0.970 64.182 63.200 0.020 0.000 1.113 1003 S HN 0.447 nan 8.310 nan 0.000 0.547 1004 L N 0.951 122.194 121.223 0.033 0.000 2.191 1004 L HA 0.045 4.385 4.340 0.000 0.000 0.212 1004 L C 2.856 179.739 176.870 0.022 0.000 1.103 1004 L CA 1.885 56.746 54.840 0.035 0.000 0.769 1004 L CB -1.506 40.584 42.059 0.051 0.000 0.908 1004 L HN 0.926 nan 8.230 nan 0.000 0.438 1005 A N 0.070 122.902 122.820 0.020 0.000 1.851 1005 A HA -0.229 4.091 4.320 0.000 0.000 0.216 1005 A C 2.156 179.741 177.584 0.001 0.000 1.195 1005 A CA 2.134 54.178 52.037 0.012 0.000 0.622 1005 A CB -0.630 18.377 19.000 0.012 0.000 0.831 1005 A HN 0.482 nan 8.150 nan 0.000 0.444 1006 N N -0.166 118.533 118.700 -0.001 0.000 2.467 1006 N HA 0.255 4.995 4.740 0.000 0.000 0.184 1006 N C -0.114 175.379 175.510 -0.028 0.000 1.106 1006 N CA 0.972 54.015 53.050 -0.012 0.000 0.892 1006 N CB 0.204 38.686 38.487 -0.008 0.000 0.969 1006 N HN 0.523 nan 8.380 nan 0.000 0.454 1007 A N 0.873 123.677 122.820 -0.027 0.000 2.513 1007 A HA 0.458 4.778 4.320 0.000 0.000 0.296 1007 A C -2.824 174.739 177.584 -0.036 0.000 1.052 1007 A CA -1.111 50.893 52.037 -0.055 0.000 0.714 1007 A CB 1.740 20.717 19.000 -0.037 0.000 1.279 1007 A HN -0.182 nan 8.150 nan 0.000 0.397 1008 P HA 0.284 nan 4.420 nan 0.000 0.271 1008 P C -0.422 176.941 177.300 0.105 0.000 1.216 1008 P CA 0.194 63.291 63.100 -0.004 0.000 0.776 1008 P CB 0.456 32.130 31.700 -0.043 0.000 0.881 1009 I N 3.236 123.879 120.570 0.122 0.000 2.406 1009 I HA 0.133 4.303 4.170 0.000 0.000 0.293 1009 I C 1.234 177.453 176.117 0.170 0.000 1.101 1009 I CA -0.496 60.890 61.300 0.142 0.000 1.334 1009 I CB -0.043 38.020 38.000 0.106 0.000 1.421 1009 I HN 0.295 nan 8.210 nan 0.000 0.513 1010 M N 7.530 127.243 119.600 0.187 0.000 2.303 1010 M HA 0.150 4.630 4.480 0.000 0.000 0.350 1010 M C -0.859 175.438 176.300 -0.005 0.000 1.518 1010 M CA 0.702 56.011 55.300 0.014 0.000 1.070 1010 M CB 0.029 32.448 32.600 -0.301 0.000 1.910 1010 M HN 0.391 nan 8.290 nan 0.000 0.458 1011 I N 6.821 127.383 120.570 -0.014 0.000 2.382 1011 I HA 0.353 4.523 4.170 0.000 0.000 0.285 1011 I C -1.022 174.980 176.117 -0.192 0.000 1.007 1011 I CA 0.047 61.334 61.300 -0.022 0.000 1.142 1011 I CB 1.153 39.225 38.000 0.120 0.000 1.289 1011 I HN 0.611 nan 8.210 nan 0.000 0.453 1012 L N 6.762 127.923 121.223 -0.102 0.000 2.307 1012 L HA 0.569 4.909 4.340 0.000 0.000 0.284 1012 L C -0.429 176.412 176.870 -0.048 0.000 1.023 1012 L CA -0.601 54.198 54.840 -0.068 0.000 0.810 1012 L CB 1.181 43.264 42.059 0.040 0.000 1.231 1012 L HN 0.536 nan 8.230 nan 0.000 0.423 1013 N N 1.991 120.662 118.700 -0.048 0.000 2.346 1013 N HA 0.371 5.111 4.740 0.000 0.000 0.289 1013 N C -0.098 175.464 175.510 0.086 0.000 1.027 1013 N CA -0.306 52.744 53.050 -0.000 0.000 0.864 1013 N CB 2.640 41.070 38.487 -0.095 0.000 1.370 1013 N HN 0.734 nan 8.380 nan 0.000 0.481 1014 G N 1.570 110.426 108.800 0.094 0.000 2.516 1014 G HA2 0.310 4.270 3.960 0.000 0.000 0.276 1014 G HA3 0.310 4.270 3.960 0.000 0.000 0.276 1014 G C -2.417 172.514 174.900 0.052 0.000 1.390 1014 G CA -0.771 44.402 45.100 0.121 0.000 1.050 1014 G HN 0.270 nan 8.290 nan 0.000 0.519 1015 P HA 0.013 nan 4.420 nan 0.000 0.269 1015 P C -0.198 177.055 177.300 -0.078 0.000 1.217 1015 P CA 0.124 63.183 63.100 -0.068 0.000 0.783 1015 P CB 0.536 32.101 31.700 -0.226 0.000 0.898 1016 N N -0.887 117.780 118.700 -0.056 0.000 2.895 1016 N HA -0.198 4.542 4.740 0.000 0.000 0.237 1016 N C 1.191 176.665 175.510 -0.061 0.000 0.934 1016 N CA 1.049 54.062 53.050 -0.062 0.000 0.984 1016 N CB -2.014 36.417 38.487 -0.092 0.000 1.089 1016 N HN 0.401 nan 8.380 nan 0.000 0.604 1017 L N 1.903 123.105 121.223 -0.035 0.000 2.083 1017 L HA -0.145 4.195 4.340 0.000 0.000 0.209 1017 L C 2.327 179.203 176.870 0.011 0.000 1.083 1017 L CA 1.806 56.636 54.840 -0.016 0.000 0.752 1017 L CB -0.504 41.570 42.059 0.025 0.000 0.899 1017 L HN 0.402 nan 8.230 nan 0.000 0.433 1018 N N 1.136 119.854 118.700 0.030 0.000 2.322 1018 N HA -0.252 4.488 4.740 0.000 0.000 0.189 1018 N C 1.450 176.974 175.510 0.023 0.000 1.012 1018 N CA 1.613 54.688 53.050 0.041 0.000 0.880 1018 N CB -0.475 38.042 38.487 0.051 0.000 0.967 1018 N HN 0.439 nan 8.380 nan 0.000 0.439 1019 L N 0.053 121.277 121.223 0.002 0.000 2.607 1019 L HA 0.257 4.597 4.340 0.000 0.000 0.228 1019 L C 0.561 177.427 176.870 -0.007 0.000 1.123 1019 L CA -0.679 54.160 54.840 -0.002 0.000 0.890 1019 L CB -0.127 41.926 42.059 -0.011 0.000 1.103 1019 L HN 0.053 nan 8.230 nan 0.000 0.468 1020 L N 1.644 122.859 121.223 -0.013 0.000 2.578 1020 L HA 0.184 4.524 4.340 0.000 0.000 0.279 1020 L C 1.222 178.105 176.870 0.023 0.000 1.227 1020 L CA 1.250 56.084 54.840 -0.009 0.000 0.900 1020 L CB 0.182 42.243 42.059 0.003 0.000 1.144 1020 L HN 0.343 nan 8.230 nan 0.000 0.496 1021 G N 3.342 112.172 108.800 0.050 0.000 2.147 1021 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 1021 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 1021 G C 0.316 175.243 174.900 0.045 0.000 1.005 1021 G CA 0.432 45.566 45.100 0.055 0.000 0.713 1021 G HN 0.686 nan 8.290 nan 0.000 0.515 1022 Q N -0.400 119.428 119.800 0.046 0.000 2.831 1022 Q HA 0.500 4.840 4.340 0.000 0.000 0.366 1022 Q C 0.294 176.323 176.000 0.049 0.000 0.899 1022 Q CA -0.116 55.710 55.803 0.038 0.000 0.987 1022 Q CB 0.721 29.474 28.738 0.026 0.000 1.382 1022 Q HN 0.931 nan 8.270 nan 0.000 0.403 1023 R N -1.523 119.015 120.500 0.063 0.000 5.993 1023 R HA -0.095 4.245 4.340 0.000 0.000 0.214 1023 R C -1.064 175.299 176.300 0.106 0.000 0.881 1023 R CA -0.611 55.531 56.100 0.070 0.000 1.317 1023 R CB -0.583 29.754 30.300 0.063 0.000 1.335 1023 R HN 0.232 nan 8.270 nan 0.000 0.686 1024 Q N 0.038 119.887 119.800 0.082 0.000 2.468 1024 Q HA -0.121 4.219 4.340 0.000 0.000 0.289 1024 Q C -1.311 174.729 176.000 0.066 0.000 1.299 1024 Q CA 0.831 56.679 55.803 0.075 0.000 0.838 1024 Q CB -0.522 28.289 28.738 0.122 0.000 1.195 1024 Q HN 0.662 nan 8.270 nan 0.000 0.456 1025 P HA -0.199 nan 4.420 nan 0.000 0.221 1025 P C 0.522 177.830 177.300 0.012 0.000 1.145 1025 P CA 1.525 64.657 63.100 0.052 0.000 0.795 1025 P CB 0.150 31.874 31.700 0.040 0.000 0.775 1026 E N -0.169 120.024 120.200 -0.013 0.000 2.171 1026 E HA -0.172 4.178 4.350 0.000 0.000 0.197 1026 E C 1.806 178.353 176.600 -0.089 0.000 0.997 1026 E CA 1.228 57.604 56.400 -0.040 0.000 0.810 1026 E CB -0.982 28.693 29.700 -0.042 0.000 0.738 1026 E HN 0.316 nan 8.360 nan 0.000 0.467 1027 I N -1.549 118.923 120.570 -0.164 0.000 2.685 1027 I HA -0.058 4.112 4.170 0.000 0.000 0.251 1027 I C 1.363 177.248 176.117 -0.387 0.000 1.102 1027 I CA 0.928 61.997 61.300 -0.385 0.000 1.442 1027 I CB -0.015 37.567 38.000 -0.696 0.000 1.194 1027 I HN 0.030 nan 8.210 nan 0.000 0.448 1028 Y N -0.068 120.253 120.300 0.035 0.000 2.444 1028 Y HA 0.567 5.117 4.550 0.000 0.000 0.252 1028 Y C 1.348 177.275 175.900 0.045 0.000 1.091 1028 Y CA 0.217 58.346 58.100 0.049 0.000 1.276 1028 Y CB 0.221 38.714 38.460 0.056 0.000 1.170 1028 Y HN 0.175 nan 8.280 nan 0.000 0.517 1029 G N 0.479 109.369 108.800 0.150 0.000 2.428 1029 G HA2 -0.169 3.791 3.960 0.000 0.000 0.202 1029 G HA3 -0.169 3.791 3.960 0.000 0.000 0.202 1029 G C 0.384 175.334 174.900 0.082 0.000 1.247 1029 G CA -0.093 45.063 45.100 0.093 0.000 1.020 1029 G HN 0.361 nan 8.290 nan 0.000 0.529 1030 S N -0.922 114.811 115.700 0.056 0.000 2.632 1030 S HA 0.398 4.868 4.470 0.000 0.000 0.237 1030 S C 0.129 174.746 174.600 0.028 0.000 1.037 1030 S CA 0.845 59.069 58.200 0.040 0.000 1.009 1030 S CB 0.689 63.906 63.200 0.027 0.000 0.974 1030 S HN 0.625 nan 8.310 nan 0.000 0.544 1031 D N 3.336 123.753 120.400 0.028 0.000 2.399 1031 D HA 0.418 5.058 4.640 0.000 0.000 0.241 1031 D C 0.714 177.019 176.300 0.008 0.000 1.133 1031 D CA 0.666 54.670 54.000 0.008 0.000 0.890 1031 D CB 1.071 41.872 40.800 0.001 0.000 1.201 1031 D HN 0.449 nan 8.370 nan 0.000 0.432 1032 T N -0.599 113.947 114.554 -0.013 0.000 2.922 1032 T HA 0.225 4.575 4.350 0.000 0.000 0.281 1032 T C 0.965 175.650 174.700 -0.024 0.000 1.005 1032 T CA -0.856 61.238 62.100 -0.009 0.000 0.982 1032 T CB 0.706 69.568 68.868 -0.010 0.000 1.158 1032 T HN 0.158 nan 8.240 nan 0.000 0.566 1033 L N 1.079 122.303 121.223 0.002 0.000 2.042 1033 L HA 0.102 4.442 4.340 0.000 0.000 0.210 1033 L C 2.824 179.670 176.870 -0.041 0.000 1.076 1033 L CA 2.402 57.261 54.840 0.032 0.000 0.749 1033 L CB -1.500 40.614 42.059 0.091 0.000 0.893 1033 L HN 0.940 nan 8.230 nan 0.000 0.432 1034 A N -0.777 122.010 122.820 -0.056 0.000 1.858 1034 A HA -0.243 4.077 4.320 0.000 0.000 0.216 1034 A C 1.991 179.462 177.584 -0.187 0.000 1.190 1034 A CA 1.902 53.868 52.037 -0.118 0.000 0.617 1034 A CB -0.951 18.006 19.000 -0.071 0.000 0.827 1034 A HN 0.486 nan 8.150 nan 0.000 0.443 1035 D N -0.269 120.053 120.400 -0.131 0.000 2.133 1035 D HA -0.151 4.489 4.640 0.000 0.000 0.192 1035 D C 1.985 178.164 176.300 -0.201 0.000 1.001 1035 D CA 1.591 55.510 54.000 -0.135 0.000 0.844 1035 D CB -0.673 40.077 40.800 -0.084 0.000 0.944 1035 D HN 0.189 nan 8.370 nan 0.000 0.447 1036 V N 0.685 120.463 119.914 -0.227 0.000 2.343 1036 V HA -0.249 3.871 4.120 0.000 0.000 0.247 1036 V C 2.457 178.247 176.094 -0.507 0.000 1.051 1036 V CA 2.019 64.137 62.300 -0.303 0.000 1.036 1036 V CB -0.487 31.168 31.823 -0.280 0.000 0.654 1036 V HN 0.265 nan 8.190 nan 0.000 0.451 1037 E N 0.356 120.015 120.200 -0.902 0.000 2.097 1037 E HA -0.268 4.082 4.350 0.000 0.000 0.196 1037 E C 2.084 178.306 176.600 -0.629 0.000 1.000 1037 E CA 1.714 57.254 56.400 -1.433 0.000 0.804 1037 E CB -0.266 28.547 29.700 -1.479 0.000 0.740 1037 E HN 0.586 nan 8.360 nan 0.000 0.454 1038 A N 0.549 123.128 122.820 -0.402 0.000 2.016 1038 A HA -0.019 4.301 4.320 0.000 0.000 0.217 1038 A C 2.150 179.632 177.584 -0.170 0.000 1.162 1038 A CA 0.553 52.450 52.037 -0.234 0.000 0.662 1038 A CB -0.411 18.485 19.000 -0.174 0.000 0.812 1038 A HN 0.326 nan 8.150 nan 0.000 0.450 1039 L N -0.762 120.357 121.223 -0.174 0.000 1.989 1039 L HA -0.281 4.059 4.340 0.000 0.000 0.211 1039 L C 2.753 179.572 176.870 -0.086 0.000 1.071 1039 L CA 1.585 56.359 54.840 -0.111 0.000 0.749 1039 L CB -0.602 41.396 42.059 -0.102 0.000 0.890 1039 L HN 0.497 nan 8.230 nan 0.000 0.431 1040 C N -1.117 118.107 119.300 -0.127 0.000 2.398 1040 C HA -0.187 4.273 4.460 0.000 0.000 0.276 1040 C C 2.777 177.754 174.990 -0.022 0.000 1.222 1040 C CA 0.753 59.749 59.018 -0.036 0.000 1.746 1040 C CB -0.671 27.069 27.740 -0.001 0.000 2.039 1040 C HN 0.381 nan 8.230 nan 0.000 0.470 1041 V N 1.253 121.118 119.914 -0.081 0.000 2.231 1041 V HA -0.324 3.796 4.120 0.000 0.000 0.250 1041 V C 2.611 178.695 176.094 -0.016 0.000 1.058 1041 V CA 2.414 64.685 62.300 -0.049 0.000 1.022 1041 V CB -0.725 31.048 31.823 -0.082 0.000 0.640 1041 V HN 0.576 nan 8.190 nan 0.000 0.445 1042 K N -0.201 120.183 120.400 -0.026 0.000 2.147 1042 K HA -0.158 4.162 4.320 0.000 0.000 0.205 1042 K C 2.068 178.684 176.600 0.026 0.000 1.049 1042 K CA 1.590 57.871 56.287 -0.011 0.000 0.936 1042 K CB -0.189 32.295 32.500 -0.026 0.000 0.722 1042 K HN 0.473 nan 8.250 nan 0.000 0.446 1043 A N 0.664 123.516 122.820 0.053 0.000 1.935 1043 A HA 0.085 4.405 4.320 0.000 0.000 0.214 1043 A C 2.233 179.946 177.584 0.215 0.000 1.178 1043 A CA 1.247 53.365 52.037 0.135 0.000 0.640 1043 A CB -0.389 18.673 19.000 0.103 0.000 0.825 1043 A HN 0.389 nan 8.150 nan 0.000 0.447 1044 A N 0.072 122.971 122.820 0.131 0.000 1.930 1044 A HA 0.232 4.552 4.320 0.000 0.000 0.217 1044 A C 2.449 180.094 177.584 0.103 0.000 1.175 1044 A CA 1.775 53.889 52.037 0.129 0.000 0.627 1044 A CB -0.916 18.136 19.000 0.088 0.000 0.815 1044 A HN 0.954 nan 8.150 nan 0.000 0.443 1045 A N 0.195 123.048 122.820 0.055 0.000 1.873 1045 A HA 0.065 4.385 4.320 0.000 0.000 0.218 1045 A C 2.461 180.034 177.584 -0.019 0.000 1.193 1045 A CA 2.267 54.312 52.037 0.014 0.000 0.629 1045 A CB -1.094 17.902 19.000 -0.005 0.000 0.826 1045 A HN 1.160 nan 8.150 nan 0.000 0.447 1046 A N -1.790 120.996 122.820 -0.055 0.000 2.121 1046 A HA -0.091 4.229 4.320 0.000 0.000 0.218 1046 A C 1.418 178.699 177.584 -0.506 0.000 1.154 1046 A CA 1.185 53.071 52.037 -0.252 0.000 0.679 1046 A CB -0.590 18.243 19.000 -0.277 0.000 0.795 1046 A HN 0.700 nan 8.150 nan 0.000 0.458 1047 H N -1.416 117.667 119.070 0.022 0.000 2.475 1047 H HA 0.324 4.880 4.556 0.000 0.000 0.276 1047 H C 1.177 176.517 175.328 0.021 0.000 1.126 1047 H CA 0.168 56.230 56.048 0.025 0.000 1.023 1047 H CB -0.146 29.636 29.762 0.034 0.000 1.669 1047 H HN 0.541 nan 8.280 nan 0.000 0.573 1048 G N 1.119 109.951 108.800 0.054 0.000 2.246 1048 G HA2 -0.194 3.766 3.960 0.000 0.000 0.273 1048 G HA3 -0.194 3.766 3.960 0.000 0.000 0.273 1048 G C 0.413 175.341 174.900 0.047 0.000 1.055 1048 G CA 0.317 45.440 45.100 0.039 0.000 0.851 1048 G HN 0.785 nan 8.290 nan 0.000 0.500 1049 G N -1.681 107.152 108.800 0.055 0.000 2.695 1049 G HA2 0.961 4.921 3.960 0.000 0.000 0.290 1049 G HA3 0.961 4.921 3.960 0.000 0.000 0.290 1049 G C -0.407 174.519 174.900 0.043 0.000 1.410 1049 G CA 0.519 45.650 45.100 0.052 0.000 0.844 1049 G HN 1.112 nan 8.290 nan 0.000 0.478 1050 T N -1.908 112.668 114.554 0.037 0.000 2.942 1050 T HA 0.765 5.115 4.350 0.000 0.000 0.289 1050 T C 0.082 174.815 174.700 0.056 0.000 1.044 1050 T CA -0.594 61.526 62.100 0.032 0.000 1.023 1050 T CB 1.578 70.453 68.868 0.012 0.000 1.123 1050 T HN 1.429 nan 8.240 nan 0.000 0.512 1051 V N -1.645 118.306 119.914 0.063 0.000 2.881 1051 V HA 0.810 4.930 4.120 0.000 0.000 0.316 1051 V C -1.129 175.029 176.094 0.108 0.000 1.070 1051 V CA -0.885 61.478 62.300 0.104 0.000 0.976 1051 V CB 1.839 33.739 31.823 0.130 0.000 1.038 1051 V HN 0.929 nan 8.190 nan 0.000 0.446 1052 D N 1.935 122.419 120.400 0.139 0.000 2.378 1052 D HA 0.323 4.963 4.640 0.000 0.000 0.265 1052 D C -1.444 174.892 176.300 0.059 0.000 1.229 1052 D CA -0.261 53.801 54.000 0.102 0.000 0.914 1052 D CB 0.865 41.779 40.800 0.191 0.000 1.140 1052 D HN 0.577 nan 8.370 nan 0.000 0.516 1053 F N 3.698 123.603 119.950 -0.074 0.000 2.385 1053 F HA 0.523 5.050 4.527 0.000 0.000 0.360 1053 F C -0.204 175.524 175.800 -0.120 0.000 1.122 1053 F CA -0.380 57.575 58.000 -0.075 0.000 1.090 1053 F CB 0.481 39.446 39.000 -0.058 0.000 1.150 1053 F HN 0.079 nan 8.300 nan 0.000 0.472 1054 R N 4.280 124.506 120.500 -0.457 0.000 2.774 1054 R HA 0.392 4.732 4.340 0.000 0.000 0.272 1054 R C -1.486 174.670 176.300 -0.240 0.000 1.000 1054 R CA -1.163 54.730 56.100 -0.345 0.000 0.906 1054 R CB 2.380 32.249 30.300 -0.718 0.000 1.227 1054 R HN 0.527 nan 8.270 nan 0.000 0.468 1055 Q N 1.138 120.958 119.800 0.033 0.000 2.413 1055 Q HA 0.572 4.912 4.340 0.000 0.000 0.276 1055 Q C -1.590 174.625 176.000 0.359 0.000 1.099 1055 Q CA -0.357 55.541 55.803 0.158 0.000 0.814 1055 Q CB 2.728 31.517 28.738 0.084 0.000 1.379 1055 Q HN 0.597 nan 8.270 nan 0.000 0.436 1056 S N 1.669 117.526 115.700 0.261 0.000 2.537 1056 S HA 0.401 4.871 4.470 0.000 0.000 0.271 1056 S C -0.628 174.069 174.600 0.162 0.000 1.148 1056 S CA -0.493 57.816 58.200 0.181 0.000 0.868 1056 S CB 0.886 64.042 63.200 -0.073 0.000 1.115 1056 S HN 0.690 nan 8.310 nan 0.000 0.461 1057 N N 1.596 120.410 118.700 0.190 0.000 2.353 1057 N HA 0.108 4.848 4.740 0.000 0.000 0.185 1057 N C -0.390 175.186 175.510 0.111 0.000 1.098 1057 N CA 0.398 53.526 53.050 0.130 0.000 0.872 1057 N CB -0.010 38.506 38.487 0.049 0.000 0.970 1057 N HN 0.613 nan 8.380 nan 0.000 0.467 1058 H N 0.558 119.634 119.070 0.010 0.000 2.552 1058 H HA 0.073 4.629 4.556 0.000 0.000 0.311 1058 H C 0.911 176.079 175.328 -0.267 0.000 1.071 1058 H CA -0.162 55.827 56.048 -0.100 0.000 1.307 1058 H CB 2.097 31.755 29.762 -0.173 0.000 1.416 1058 H HN 0.254 nan 8.280 nan 0.000 0.464 1059 E N 3.351 123.306 120.200 -0.408 0.000 2.072 1059 E HA -0.119 4.231 4.350 0.000 0.000 0.191 1059 E C 2.046 178.383 176.600 -0.438 0.000 0.985 1059 E CA 1.073 57.016 56.400 -0.761 0.000 0.801 1059 E CB -0.202 28.875 29.700 -1.038 0.000 0.750 1059 E HN 0.882 nan 8.360 nan 0.000 0.452 1060 G N 0.815 109.429 108.800 -0.310 0.000 2.450 1060 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 1060 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 1060 G C 1.448 176.148 174.900 -0.333 0.000 1.130 1060 G CA 0.933 45.876 45.100 -0.262 0.000 0.760 1060 G HN 0.453 nan 8.290 nan 0.000 0.557 1061 E N -0.277 119.678 120.200 -0.408 0.000 2.170 1061 E HA 0.063 4.413 4.350 0.000 0.000 0.191 1061 E C 2.420 178.458 176.600 -0.936 0.000 0.981 1061 E CA -0.028 55.948 56.400 -0.707 0.000 0.830 1061 E CB -0.106 29.101 29.700 -0.823 0.000 0.775 1061 E HN 0.439 nan 8.360 nan 0.000 0.470 1062 L N 0.230 121.093 121.223 -0.599 0.000 2.017 1062 L HA -0.175 4.165 4.340 0.000 0.000 0.208 1062 L C 2.483 179.210 176.870 -0.238 0.000 1.073 1062 L CA 0.725 55.374 54.840 -0.318 0.000 0.745 1062 L CB -0.477 41.484 42.059 -0.163 0.000 0.894 1062 L HN 0.065 nan 8.230 nan 0.000 0.432 1063 V N 0.091 119.816 119.914 -0.315 0.000 2.220 1063 V HA -0.388 3.732 4.120 0.000 0.000 0.250 1063 V C 2.255 178.037 176.094 -0.520 0.000 1.056 1063 V CA 2.255 64.325 62.300 -0.383 0.000 1.016 1063 V CB -0.550 31.051 31.823 -0.370 0.000 0.639 1063 V HN 0.489 nan 8.190 nan 0.000 0.446 1064 D N -1.118 119.023 120.400 -0.432 0.000 2.170 1064 D HA -0.232 4.408 4.640 0.000 0.000 0.193 1064 D C 1.890 178.166 176.300 -0.039 0.000 1.004 1064 D CA 1.668 55.508 54.000 -0.267 0.000 0.860 1064 D CB -0.294 40.370 40.800 -0.225 0.000 0.931 1064 D HN 0.591 nan 8.370 nan 0.000 0.448 1065 W N 0.729 121.938 121.300 -0.153 0.000 2.425 1065 W HA 0.076 4.736 4.660 0.000 0.000 0.277 1065 W C 2.352 178.793 176.519 -0.130 0.000 1.231 1065 W CA -0.154 57.118 57.345 -0.121 0.000 1.248 1065 W CB -0.979 28.414 29.460 -0.112 0.000 1.117 1065 W HN 0.049 nan 8.180 nan 0.000 0.568 1066 I N -1.000 119.603 120.570 0.055 0.000 2.546 1066 I HA -0.256 3.914 4.170 0.000 0.000 0.255 1066 I C 2.235 178.428 176.117 0.127 0.000 1.163 1066 I CA 1.223 62.547 61.300 0.040 0.000 1.457 1066 I CB -0.570 37.433 38.000 0.005 0.000 1.092 1066 I HN 0.034 nan 8.210 nan 0.000 0.434 1067 H N 0.290 119.383 119.070 0.039 0.000 2.299 1067 H HA -0.130 4.426 4.556 0.000 0.000 0.302 1067 H C 2.060 177.418 175.328 0.050 0.000 1.078 1067 H CA 0.900 56.970 56.048 0.036 0.000 1.323 1067 H CB 0.023 29.803 29.762 0.029 0.000 1.381 1067 H HN 0.293 nan 8.280 nan 0.000 0.498 1068 E N 0.928 121.246 120.200 0.196 0.000 2.103 1068 E HA -0.339 4.011 4.350 0.000 0.000 0.229 1068 E C 2.555 179.231 176.600 0.126 0.000 1.061 1068 E CA 1.235 57.720 56.400 0.142 0.000 0.916 1068 E CB -0.367 29.398 29.700 0.107 0.000 0.806 1068 E HN 0.484 nan 8.360 nan 0.000 0.489 1069 A N 1.267 124.051 122.820 -0.061 0.000 1.971 1069 A HA -0.310 4.010 4.320 0.000 0.000 0.222 1069 A C 2.111 179.764 177.584 0.115 0.000 1.182 1069 A CA 2.245 54.214 52.037 -0.114 0.000 0.649 1069 A CB -0.788 18.026 19.000 -0.311 0.000 0.818 1069 A HN 0.269 nan 8.150 nan 0.000 0.458 1070 R N -0.670 119.884 120.500 0.091 0.000 2.139 1070 R HA -0.144 4.196 4.340 0.000 0.000 0.243 1070 R C 1.407 177.758 176.300 0.085 0.000 1.145 1070 R CA 1.983 58.134 56.100 0.085 0.000 0.976 1070 R CB -0.287 30.062 30.300 0.082 0.000 0.866 1070 R HN 0.573 nan 8.270 nan 0.000 0.449 1071 L N -0.950 120.337 121.223 0.106 0.000 2.638 1071 L HA 0.198 4.538 4.340 0.000 0.000 0.232 1071 L C 0.855 177.785 176.870 0.100 0.000 1.099 1071 L CA 0.017 54.908 54.840 0.086 0.000 0.883 1071 L CB 0.329 42.429 42.059 0.069 0.000 1.136 1071 L HN 0.068 nan 8.230 nan 0.000 0.492 1072 N N -2.131 116.679 118.700 0.183 0.000 2.113 1072 N HA 0.122 4.862 4.740 0.000 0.000 0.223 1072 N C -0.271 175.249 175.510 0.018 0.000 1.310 1072 N CA 0.015 53.133 53.050 0.114 0.000 0.896 1072 N CB 0.821 39.375 38.487 0.111 0.000 1.097 1072 N HN 0.244 nan 8.380 nan 0.000 0.507 1073 H N -0.783 118.298 119.070 0.020 0.000 2.670 1073 H HA 0.281 4.837 4.556 0.000 0.000 0.361 1073 H C 1.245 176.585 175.328 0.021 0.000 1.169 1073 H CA -1.121 54.938 56.048 0.018 0.000 1.198 1073 H CB 1.335 31.107 29.762 0.016 0.000 1.700 1073 H HN 0.053 nan 8.280 nan 0.000 0.542 1074 C N -0.478 118.900 119.300 0.131 0.000 2.495 1074 C HA 0.613 5.073 4.460 0.000 0.000 0.275 1074 C C 1.058 176.097 174.990 0.082 0.000 1.392 1074 C CA 0.563 59.630 59.018 0.082 0.000 1.766 1074 C CB -0.935 26.838 27.740 0.055 0.000 1.933 1074 C HN 0.864 nan 8.230 nan 0.000 0.519 1075 G N -0.448 108.413 108.800 0.101 0.000 2.608 1075 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 1075 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 1075 G C -1.972 172.963 174.900 0.059 0.000 1.425 1075 G CA -0.648 44.494 45.100 0.069 0.000 0.787 1075 G HN 0.218 nan 8.290 nan 0.000 0.484 1076 I N 0.369 120.960 120.570 0.034 0.000 2.466 1076 I HA 0.432 4.602 4.170 0.000 0.000 0.289 1076 I C -0.528 175.599 176.117 0.016 0.000 1.026 1076 I CA -0.918 60.391 61.300 0.015 0.000 1.078 1076 I CB 2.372 40.374 38.000 0.003 0.000 1.249 1076 I HN 0.195 nan 8.210 nan 0.000 0.429 1077 V N 7.543 127.471 119.914 0.023 0.000 2.370 1077 V HA 0.470 4.590 4.120 0.000 0.000 0.283 1077 V C -0.281 175.808 176.094 -0.008 0.000 1.023 1077 V CA -0.540 61.768 62.300 0.015 0.000 0.857 1077 V CB 1.786 33.654 31.823 0.074 0.000 0.985 1077 V HN 0.511 nan 8.190 nan 0.000 0.443 1078 I N 4.864 125.399 120.570 -0.059 0.000 2.447 1078 I HA 0.503 4.673 4.170 0.000 0.000 0.287 1078 I C -0.655 175.374 176.117 -0.146 0.000 1.023 1078 I CA -0.489 60.771 61.300 -0.065 0.000 1.083 1078 I CB 1.681 39.663 38.000 -0.030 0.000 1.245 1078 I HN 0.583 nan 8.210 nan 0.000 0.434 1079 N N 9.448 128.085 118.700 -0.106 0.000 2.589 1079 N HA 0.400 5.140 4.740 0.000 0.000 0.232 1079 N C -2.204 173.305 175.510 -0.002 0.000 1.015 1079 N CA -2.450 50.532 53.050 -0.113 0.000 0.931 1079 N CB 1.296 39.762 38.487 -0.035 0.000 1.150 1079 N HN 0.332 nan 8.380 nan 0.000 0.512 1080 P HA 0.085 nan 4.420 nan 0.000 0.242 1080 P C 0.602 177.943 177.300 0.067 0.000 1.197 1080 P CA 0.475 63.616 63.100 0.068 0.000 0.765 1080 P CB 0.143 31.884 31.700 0.069 0.000 0.936 1081 A N 0.886 123.737 122.820 0.052 0.000 5.395 1081 A HA -0.338 3.982 4.320 0.000 0.000 0.324 1081 A C 2.099 179.658 177.584 -0.041 0.000 1.813 1081 A CA 2.235 54.286 52.037 0.022 0.000 0.714 1081 A CB -2.168 16.811 19.000 -0.034 0.000 1.374 1081 A HN 0.294 nan 8.150 nan 0.000 0.390 1082 A N -2.541 120.217 122.820 -0.104 0.000 1.940 1082 A HA 0.012 4.332 4.320 0.000 0.000 0.219 1082 A C 1.889 179.427 177.584 -0.076 0.000 1.176 1082 A CA 2.289 54.280 52.037 -0.077 0.000 0.631 1082 A CB -0.842 18.047 19.000 -0.186 0.000 0.814 1082 A HN 1.018 nan 8.150 nan 0.000 0.446 1083 Y N 1.222 121.536 120.300 0.022 0.000 2.483 1083 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 1083 Y C 2.898 178.811 175.900 0.021 0.000 1.143 1083 Y CA 0.810 58.924 58.100 0.023 0.000 1.289 1083 Y CB -0.210 38.249 38.460 -0.002 0.000 0.983 1083 Y HN 0.532 nan 8.280 nan 0.000 0.556 1084 S N -0.898 114.821 115.700 0.032 0.000 2.419 1084 S HA -0.196 4.274 4.470 0.000 0.000 0.233 1084 S C 1.174 175.726 174.600 -0.080 0.000 1.016 1084 S CA 1.348 59.510 58.200 -0.063 0.000 0.974 1084 S CB -0.434 62.707 63.200 -0.098 0.000 0.786 1084 S HN 0.533 nan 8.310 nan 0.000 0.492 1085 H N 0.977 120.182 119.070 0.225 0.000 2.586 1085 H HA 0.278 4.834 4.556 0.000 0.000 0.273 1085 H C 1.604 177.131 175.328 0.332 0.000 0.997 1085 H CA 1.207 57.382 56.048 0.212 0.000 1.177 1085 H CB 0.209 30.074 29.762 0.172 0.000 1.471 1085 H HN 0.769 nan 8.280 nan 0.000 0.538 1086 T N -3.894 110.932 114.554 0.453 0.000 2.993 1086 T HA 0.111 4.461 4.350 0.000 0.000 0.260 1086 T C 0.811 175.666 174.700 0.258 0.000 0.939 1086 T CA -0.243 62.087 62.100 0.384 0.000 0.886 1086 T CB 0.075 69.110 68.868 0.278 0.000 1.209 1086 T HN 0.012 nan 8.240 nan 0.000 0.518 1087 S N 1.716 117.560 115.700 0.241 0.000 2.543 1087 S HA 0.458 4.928 4.470 0.000 0.000 0.299 1087 S C 1.196 175.676 174.600 -0.200 0.000 1.125 1087 S CA -0.555 57.653 58.200 0.013 0.000 1.098 1087 S CB 0.184 63.415 63.200 0.052 0.000 1.063 1087 S HN 0.263 nan 8.310 nan 0.000 0.493 1088 V N 4.822 124.485 119.914 -0.418 0.000 2.515 1088 V HA -0.143 3.977 4.120 0.000 0.000 0.250 1088 V C 2.710 178.680 176.094 -0.206 0.000 1.058 1088 V CA 2.008 64.047 62.300 -0.434 0.000 1.064 1088 V CB -1.241 30.298 31.823 -0.474 0.000 0.675 1088 V HN 0.860 nan 8.190 nan 0.000 0.461 1089 A N 0.529 123.247 122.820 -0.169 0.000 1.873 1089 A HA -0.234 4.086 4.320 0.000 0.000 0.218 1089 A C 2.201 179.722 177.584 -0.105 0.000 1.193 1089 A CA 2.278 54.236 52.037 -0.132 0.000 0.629 1089 A CB -0.555 18.345 19.000 -0.166 0.000 0.826 1089 A HN 0.489 nan 8.150 nan 0.000 0.447 1090 I N -0.903 119.601 120.570 -0.109 0.000 2.179 1090 I HA -0.225 3.945 4.170 0.000 0.000 0.242 1090 I C 2.507 178.612 176.117 -0.019 0.000 1.088 1090 I CA 1.487 62.746 61.300 -0.068 0.000 1.357 1090 I CB -0.448 37.522 38.000 -0.049 0.000 1.051 1090 I HN 0.460 nan 8.210 nan 0.000 0.409 1091 L N 1.263 122.486 121.223 -0.001 0.000 2.013 1091 L HA -0.285 4.055 4.340 0.000 0.000 0.212 1091 L C 1.918 178.799 176.870 0.018 0.000 1.073 1091 L CA 2.159 57.018 54.840 0.031 0.000 0.753 1091 L CB -0.837 41.263 42.059 0.067 0.000 0.890 1091 L HN 0.181 nan 8.230 nan 0.000 0.432 1092 D N 0.006 120.401 120.400 -0.007 0.000 2.144 1092 D HA -0.138 4.502 4.640 0.000 0.000 0.199 1092 D C 2.251 178.576 176.300 0.042 0.000 0.984 1092 D CA 1.449 55.454 54.000 0.008 0.000 0.834 1092 D CB -0.353 40.441 40.800 -0.011 0.000 0.955 1092 D HN 0.558 nan 8.370 nan 0.000 0.465 1093 A N 0.785 123.631 122.820 0.044 0.000 1.883 1093 A HA -0.169 4.151 4.320 0.000 0.000 0.217 1093 A C 2.334 179.972 177.584 0.089 0.000 1.186 1093 A CA 1.151 53.250 52.037 0.104 0.000 0.624 1093 A CB -0.888 18.113 19.000 0.003 0.000 0.822 1093 A HN 0.243 nan 8.150 nan 0.000 0.444 1094 L N -0.426 120.827 121.223 0.051 0.000 2.201 1094 L HA -0.149 4.191 4.340 0.000 0.000 0.212 1094 L C 1.957 178.855 176.870 0.046 0.000 1.105 1094 L CA 0.913 55.782 54.840 0.048 0.000 0.775 1094 L CB -0.572 41.510 42.059 0.038 0.000 0.913 1094 L HN 0.352 nan 8.230 nan 0.000 0.440 1095 N N -0.490 118.236 118.700 0.042 0.000 2.396 1095 N HA -0.115 4.625 4.740 0.000 0.000 0.180 1095 N C 1.908 177.435 175.510 0.028 0.000 1.028 1095 N CA 1.622 54.693 53.050 0.034 0.000 0.893 1095 N CB -0.331 38.173 38.487 0.029 0.000 0.967 1095 N HN 0.402 nan 8.380 nan 0.000 0.440 1096 T N -2.891 111.685 114.554 0.036 0.000 3.113 1096 T HA -0.019 4.331 4.350 0.000 0.000 0.263 1096 T C 1.308 176.020 174.700 0.020 0.000 1.143 1096 T CA 0.285 62.394 62.100 0.014 0.000 1.090 1096 T CB -0.730 68.129 68.868 -0.016 0.000 0.922 1096 T HN 0.082 nan 8.240 nan 0.000 0.521 1097 C N 3.622 122.944 119.300 0.037 0.000 2.882 1097 C HA 0.224 4.684 4.460 0.000 0.000 0.492 1097 C C 0.369 175.376 174.990 0.028 0.000 1.279 1097 C CA -1.583 57.457 59.018 0.038 0.000 1.551 1097 C CB -2.155 25.613 27.740 0.048 0.000 2.037 1097 C HN 0.511 nan 8.230 nan 0.000 0.625 1098 D N 1.238 121.650 120.400 0.020 0.000 2.502 1098 D HA 0.188 4.828 4.640 0.000 0.000 0.249 1098 D C 1.262 177.574 176.300 0.019 0.000 1.188 1098 D CA 1.415 55.425 54.000 0.017 0.000 0.890 1098 D CB 0.538 41.345 40.800 0.011 0.000 1.140 1098 D HN 0.721 nan 8.370 nan 0.000 0.505 1099 G N 2.020 110.832 108.800 0.020 0.000 2.147 1099 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 1099 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 1099 G C -0.045 174.869 174.900 0.024 0.000 1.005 1099 G CA -0.087 45.025 45.100 0.020 0.000 0.713 1099 G HN 0.473 nan 8.290 nan 0.000 0.515 1100 L N 1.531 122.771 121.223 0.027 0.000 2.322 1100 L HA 0.743 5.083 4.340 0.000 0.000 0.281 1100 L C -1.932 174.956 176.870 0.029 0.000 1.014 1100 L CA -2.314 52.546 54.840 0.033 0.000 0.815 1100 L CB 1.524 43.607 42.059 0.039 0.000 1.247 1100 L HN -0.053 nan 8.230 nan 0.000 0.421 1101 P HA 0.239 nan 4.420 nan 0.000 0.276 1101 P C -1.395 175.920 177.300 0.024 0.000 1.230 1101 P CA -0.171 62.943 63.100 0.024 0.000 0.776 1101 P CB 1.362 33.076 31.700 0.024 0.000 0.888 1102 V N 3.895 123.820 119.914 0.018 0.000 2.623 1102 V HA 0.317 4.437 4.120 0.000 0.000 0.304 1102 V C -0.223 175.873 176.094 0.004 0.000 1.054 1102 V CA -0.660 61.648 62.300 0.013 0.000 0.882 1102 V CB 2.467 34.300 31.823 0.016 0.000 1.002 1102 V HN 0.251 nan 8.190 nan 0.000 0.424 1103 V N 3.976 123.886 119.914 -0.007 0.000 2.443 1103 V HA 0.417 4.537 4.120 0.000 0.000 0.293 1103 V C -0.070 175.985 176.094 -0.065 0.000 1.021 1103 V CA -0.567 61.719 62.300 -0.023 0.000 0.848 1103 V CB 1.790 33.607 31.823 -0.010 0.000 0.998 1103 V HN 0.950 nan 8.190 nan 0.000 0.424 1104 E N 3.880 124.028 120.200 -0.087 0.000 2.283 1104 E HA 0.595 4.945 4.350 0.000 0.000 0.278 1104 E C -1.466 174.968 176.600 -0.276 0.000 1.027 1104 E CA -0.330 55.963 56.400 -0.178 0.000 0.843 1104 E CB 1.796 31.407 29.700 -0.149 0.000 1.062 1104 E HN 0.464 nan 8.360 nan 0.000 0.401 1105 V N 4.982 124.637 119.914 -0.431 0.000 2.604 1105 V HA 0.322 4.442 4.120 0.000 0.000 0.305 1105 V C -0.729 175.012 176.094 -0.588 0.000 1.043 1105 V CA -0.819 61.200 62.300 -0.469 0.000 0.888 1105 V CB 1.840 33.274 31.823 -0.649 0.000 0.995 1105 V HN 0.693 nan 8.190 nan 0.000 0.429 1106 H N 3.988 123.005 119.070 -0.088 0.000 2.600 1106 H HA 0.521 5.077 4.556 0.000 0.000 0.357 1106 H C 0.750 176.097 175.328 0.031 0.000 1.106 1106 H CA -0.615 55.423 56.048 -0.018 0.000 1.193 1106 H CB 2.478 32.247 29.762 0.012 0.000 1.594 1106 H HN 0.476 nan 8.280 nan 0.000 0.526 1107 I N 0.951 121.664 120.570 0.238 0.000 2.163 1107 I HA -0.181 3.989 4.170 0.000 0.000 0.240 1107 I C 1.193 177.424 176.117 0.190 0.000 1.081 1107 I CA 0.975 62.422 61.300 0.246 0.000 1.353 1107 I CB -0.025 38.193 38.000 0.363 0.000 1.054 1107 I HN 0.415 nan 8.210 nan 0.000 0.407 1108 S N 1.249 117.058 115.700 0.182 0.000 2.617 1108 S HA 0.101 4.571 4.470 0.000 0.000 0.269 1108 S C 0.143 174.771 174.600 0.045 0.000 1.292 1108 S CA -0.709 57.520 58.200 0.049 0.000 1.010 1108 S CB 0.978 64.148 63.200 -0.050 0.000 0.944 1108 S HN 0.232 nan 8.310 nan 0.000 0.536 1109 N N 1.220 119.924 118.700 0.006 0.000 2.400 1109 N HA 0.059 4.799 4.740 0.000 0.000 0.267 1109 N C 1.008 176.461 175.510 -0.095 0.000 1.208 1109 N CA -0.643 52.408 53.050 0.001 0.000 0.951 1109 N CB -0.414 38.083 38.487 0.017 0.000 1.227 1109 N HN 0.751 nan 8.380 nan 0.000 0.488 1110 I N 0.528 120.978 120.570 -0.201 0.000 2.756 1110 I HA -0.112 4.058 4.170 0.000 0.000 0.262 1110 I C 0.964 176.817 176.117 -0.439 0.000 1.225 1110 I CA 1.015 62.108 61.300 -0.347 0.000 1.472 1110 I CB -0.269 37.425 38.000 -0.510 0.000 1.094 1110 I HN 0.400 nan 8.210 nan 0.000 0.454 1111 H N 1.108 120.031 119.070 -0.246 0.000 2.547 1111 H HA 0.131 4.687 4.556 0.000 0.000 0.266 1111 H C 1.074 176.153 175.328 -0.416 0.000 0.988 1111 H CA 0.599 56.368 56.048 -0.464 0.000 1.147 1111 H CB 0.165 29.736 29.762 -0.318 0.000 1.365 1111 H HN 0.611 nan 8.280 nan 0.000 0.589 1112 Q N 0.088 119.799 119.800 -0.149 0.000 2.198 1112 Q HA 0.171 4.511 4.340 0.000 0.000 0.209 1112 Q C 0.668 176.631 176.000 -0.062 0.000 0.848 1112 Q CA -0.102 55.648 55.803 -0.087 0.000 0.974 1112 Q CB 0.973 29.674 28.738 -0.063 0.000 1.115 1112 Q HN 0.297 nan 8.270 nan 0.000 0.494 1113 R N -0.281 120.190 120.500 -0.048 0.000 3.287 1113 R HA 0.315 4.655 4.340 0.000 0.000 0.221 1113 R C -0.483 175.742 176.300 -0.125 0.000 1.684 1113 R CA -0.922 55.118 56.100 -0.100 0.000 0.976 1113 R CB 0.373 30.567 30.300 -0.177 0.000 2.102 1113 R HN -0.048 nan 8.270 nan 0.000 0.541 1114 E N 1.893 121.859 120.200 -0.391 0.000 2.392 1114 E HA 0.034 4.384 4.350 0.000 0.000 0.264 1114 E C -1.871 174.196 176.600 -0.889 0.000 1.024 1114 E CA -1.308 54.724 56.400 -0.614 0.000 0.903 1114 E CB 0.314 29.365 29.700 -1.080 0.000 0.963 1114 E HN 0.208 nan 8.360 nan 0.000 0.432 1115 P HA -0.181 nan 4.420 nan 0.000 0.217 1115 P C 0.863 177.590 177.300 -0.955 0.000 1.148 1115 P CA 1.100 63.460 63.100 -1.233 0.000 0.828 1115 P CB -0.053 31.367 31.700 -0.467 0.000 0.783 1116 F N -0.686 118.971 119.950 -0.488 0.000 2.333 1116 F HA -0.024 4.503 4.527 0.000 0.000 0.300 1116 F C 1.726 177.170 175.800 -0.593 0.000 1.083 1116 F CA 0.782 58.569 58.000 -0.354 0.000 1.395 1116 F CB -1.234 37.654 39.000 -0.187 0.000 1.056 1116 F HN -0.237 nan 8.300 nan 0.000 0.529 1117 R N -0.035 119.813 120.500 -1.087 0.000 2.299 1117 R HA 0.018 4.358 4.340 0.000 0.000 0.197 1117 R C 1.533 177.412 176.300 -0.701 0.000 0.971 1117 R CA 0.807 56.168 56.100 -1.232 0.000 1.030 1117 R CB -0.758 29.018 30.300 -0.874 0.000 0.932 1117 R HN 0.577 nan 8.270 nan 0.000 0.477 1118 H N -0.529 118.061 119.070 -0.800 0.000 2.462 1118 H HA 0.007 4.563 4.556 0.000 0.000 0.292 1118 H C 0.075 175.104 175.328 -0.498 0.000 1.049 1118 H CA 0.175 55.825 56.048 -0.663 0.000 1.334 1118 H CB 0.250 29.651 29.762 -0.601 0.000 1.404 1118 H HN 0.211 nan 8.280 nan 0.000 0.544 1119 H N 0.139 119.245 119.070 0.061 0.000 2.467 1119 H HA 0.329 4.885 4.556 0.000 0.000 0.326 1119 H C -0.437 174.982 175.328 0.152 0.000 1.094 1119 H CA -0.459 55.625 56.048 0.059 0.000 1.253 1119 H CB 1.937 31.678 29.762 -0.035 0.000 1.439 1119 H HN -0.018 nan 8.280 nan 0.000 0.479 1120 S N 2.385 118.184 115.700 0.166 0.000 2.519 1120 S HA 0.219 4.689 4.470 0.000 0.000 0.309 1120 S C 0.532 175.151 174.600 0.031 0.000 1.100 1120 S CA -0.618 57.648 58.200 0.110 0.000 1.059 1120 S CB 0.460 63.754 63.200 0.157 0.000 1.008 1120 S HN 0.519 nan 8.310 nan 0.000 0.478 1121 Y N 3.126 123.507 120.300 0.135 0.000 2.181 1121 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 1121 Y C 2.400 178.345 175.900 0.074 0.000 1.146 1121 Y CA 1.298 59.455 58.100 0.096 0.000 1.164 1121 Y CB -0.238 38.270 38.460 0.080 0.000 0.982 1121 Y HN 0.566 nan 8.280 nan 0.000 0.515 1122 V N -1.048 118.994 119.914 0.213 0.000 2.594 1122 V HA -0.282 3.838 4.120 0.000 0.000 0.253 1122 V C 2.074 178.229 176.094 0.103 0.000 1.069 1122 V CA 2.006 64.383 62.300 0.129 0.000 1.082 1122 V CB -0.651 31.218 31.823 0.078 0.000 0.680 1122 V HN 0.341 nan 8.190 nan 0.000 0.469 1123 S N -0.466 115.303 115.700 0.114 0.000 2.474 1123 S HA -0.173 4.297 4.470 0.000 0.000 0.235 1123 S C 1.843 176.495 174.600 0.087 0.000 0.997 1123 S CA 0.886 59.145 58.200 0.098 0.000 0.949 1123 S CB -0.223 63.051 63.200 0.122 0.000 0.766 1123 S HN 0.715 nan 8.310 nan 0.000 0.517 1124 Q N 0.099 119.959 119.800 0.101 0.000 2.378 1124 Q HA 0.046 4.386 4.340 0.000 0.000 0.205 1124 Q C 2.090 178.133 176.000 0.072 0.000 0.954 1124 Q CA 0.743 56.599 55.803 0.090 0.000 0.901 1124 Q CB 0.023 28.830 28.738 0.115 0.000 0.981 1124 Q HN 0.288 nan 8.270 nan 0.000 0.483 1125 R N 0.903 121.445 120.500 0.070 0.000 2.243 1125 R HA 0.230 4.570 4.340 0.000 0.000 0.193 1125 R C 0.064 176.389 176.300 0.040 0.000 0.933 1125 R CA 0.740 56.871 56.100 0.052 0.000 1.105 1125 R CB -0.199 30.131 30.300 0.051 0.000 1.169 1125 R HN 0.044 nan 8.270 nan 0.000 0.599 1126 A N 1.676 124.520 122.820 0.039 0.000 2.580 1126 A HA -0.029 4.291 4.320 0.000 0.000 0.244 1126 A C 0.011 177.608 177.584 0.022 0.000 1.045 1126 A CA 0.649 52.700 52.037 0.023 0.000 0.761 1126 A CB -0.163 18.845 19.000 0.013 0.000 0.962 1126 A HN 0.563 nan 8.150 nan 0.000 0.512 1127 D N 1.752 122.162 120.400 0.016 0.000 2.117 1127 D HA 0.147 4.787 4.640 0.000 0.000 0.197 1127 D C 1.142 177.449 176.300 0.011 0.000 0.987 1127 D CA 2.122 56.130 54.000 0.014 0.000 0.829 1127 D CB 0.045 40.852 40.800 0.012 0.000 0.961 1127 D HN 0.744 nan 8.370 nan 0.000 0.460 1128 G N -1.226 107.578 108.800 0.007 0.000 2.630 1128 G HA2 0.593 4.553 3.960 0.000 0.000 0.296 1128 G HA3 0.593 4.553 3.960 0.000 0.000 0.296 1128 G C -1.527 173.373 174.900 -0.000 0.000 1.285 1128 G CA -0.517 44.585 45.100 0.003 0.000 0.958 1128 G HN -0.011 nan 8.290 nan 0.000 0.479 1129 V N -0.021 119.897 119.914 0.007 0.000 2.711 1129 V HA 0.533 4.653 4.120 0.000 0.000 0.304 1129 V C -0.638 175.473 176.094 0.028 0.000 1.097 1129 V CA -0.612 61.694 62.300 0.010 0.000 0.906 1129 V CB 1.672 33.535 31.823 0.066 0.000 1.015 1129 V HN 0.669 nan 8.190 nan 0.000 0.427 1130 V N 2.659 122.579 119.914 0.010 0.000 2.680 1130 V HA 0.996 5.116 4.120 0.000 0.000 0.309 1130 V C 0.003 176.154 176.094 0.096 0.000 1.052 1130 V CA -0.475 61.865 62.300 0.067 0.000 0.908 1130 V CB 1.914 33.802 31.823 0.108 0.000 1.001 1130 V HN 1.148 nan 8.190 nan 0.000 0.431 1131 A N 2.191 125.103 122.820 0.153 0.000 2.491 1131 A HA 0.733 5.053 4.320 0.000 0.000 0.293 1131 A C 0.435 178.111 177.584 0.152 0.000 1.047 1131 A CA 0.044 52.197 52.037 0.193 0.000 0.735 1131 A CB 1.327 20.477 19.000 0.251 0.000 1.281 1131 A HN 2.244 nan 8.150 nan 0.000 0.398 1132 G N 0.177 109.060 108.800 0.138 0.000 2.176 1132 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 1132 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 1132 G C 0.603 175.571 174.900 0.114 0.000 1.024 1132 G CA 0.444 45.605 45.100 0.102 0.000 0.755 1132 G HN 1.408 nan 8.290 nan 0.000 0.507 1133 C N 0.614 120.005 119.300 0.152 0.000 2.884 1133 C HA 0.622 5.082 4.460 0.000 0.000 0.287 1133 C C 2.101 177.159 174.990 0.113 0.000 1.310 1133 C CA 0.272 59.403 59.018 0.188 0.000 1.725 1133 C CB -1.200 26.755 27.740 0.359 0.000 2.060 1133 C HN 1.925 nan 8.230 nan 0.000 0.618 1134 G N 1.616 110.482 108.800 0.109 0.000 2.591 1134 G HA2 -0.285 3.675 3.960 0.000 0.000 0.278 1134 G HA3 -0.285 3.675 3.960 0.000 0.000 0.278 1134 G C 0.882 175.864 174.900 0.137 0.000 1.293 1134 G CA 0.722 45.892 45.100 0.115 0.000 0.930 1134 G HN 1.019 nan 8.290 nan 0.000 0.562 1135 V N -1.903 118.105 119.914 0.156 0.000 2.913 1135 V HA -0.077 4.043 4.120 0.000 0.000 0.260 1135 V C 2.553 178.703 176.094 0.093 0.000 1.098 1135 V CA 2.860 65.303 62.300 0.239 0.000 1.121 1135 V CB -0.766 31.131 31.823 0.124 0.000 0.714 1135 V HN 0.901 nan 8.190 nan 0.000 0.487 1136 Q N 1.644 121.403 119.800 -0.069 0.000 2.133 1136 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 1136 Q C 2.228 177.915 176.000 -0.521 0.000 0.991 1136 Q CA 2.684 58.284 55.803 -0.338 0.000 0.867 1136 Q CB -0.896 27.605 28.738 -0.396 0.000 0.911 1136 Q HN 0.696 nan 8.270 nan 0.000 0.417 1137 G N -0.796 107.858 108.800 -0.243 0.000 2.475 1137 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 1137 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 1137 G C 0.835 175.697 174.900 -0.063 0.000 1.125 1137 G CA 1.081 46.138 45.100 -0.072 0.000 0.755 1137 G HN 0.474 nan 8.290 nan 0.000 0.565 1138 Y N -0.031 120.232 120.300 -0.061 0.000 2.256 1138 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 1138 Y C 2.952 178.835 175.900 -0.028 0.000 1.155 1138 Y CA 0.911 59.008 58.100 -0.005 0.000 1.203 1138 Y CB -0.144 38.339 38.460 0.039 0.000 0.980 1138 Y HN 0.098 nan 8.280 nan 0.000 0.530 1139 V N -0.784 119.131 119.914 0.001 0.000 2.346 1139 V HA -0.261 3.859 4.120 0.000 0.000 0.244 1139 V C 1.991 178.098 176.094 0.021 0.000 1.037 1139 V CA 1.597 63.867 62.300 -0.051 0.000 1.029 1139 V CB -0.711 30.989 31.823 -0.205 0.000 0.663 1139 V HN 0.370 nan 8.190 nan 0.000 0.454 1140 F N 0.975 120.949 119.950 0.039 0.000 2.091 1140 F HA -0.218 4.309 4.527 0.000 0.000 0.299 1140 F C 2.505 178.294 175.800 -0.019 0.000 1.103 1140 F CA 1.206 59.206 58.000 -0.000 0.000 1.228 1140 F CB -1.047 37.953 39.000 0.000 0.000 0.984 1140 F HN 0.300 nan 8.300 nan 0.000 0.477 1141 G N 0.225 109.124 108.800 0.165 0.000 2.440 1141 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 1141 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 1141 G C 1.613 176.549 174.900 0.060 0.000 1.154 1141 G CA 1.274 46.420 45.100 0.076 0.000 0.767 1141 G HN 0.258 nan 8.290 nan 0.000 0.552 1142 V N 0.559 120.515 119.914 0.070 0.000 2.427 1142 V HA -0.126 3.994 4.120 0.000 0.000 0.248 1142 V C 2.582 178.645 176.094 -0.052 0.000 1.051 1142 V CA 2.006 64.329 62.300 0.040 0.000 1.048 1142 V CB -0.518 31.349 31.823 0.073 0.000 0.666 1142 V HN 0.444 nan 8.190 nan 0.000 0.456 1143 E N 0.069 120.219 120.200 -0.084 0.000 2.077 1143 E HA -0.268 4.082 4.350 0.000 0.000 0.193 1143 E C 2.412 178.946 176.600 -0.110 0.000 0.989 1143 E CA 1.316 57.584 56.400 -0.220 0.000 0.800 1143 E CB -0.132 29.509 29.700 -0.099 0.000 0.746 1143 E HN 0.333 nan 8.360 nan 0.000 0.452 1144 R N 0.937 121.423 120.500 -0.023 0.000 2.062 1144 R HA -0.081 4.259 4.340 0.000 0.000 0.229 1144 R C 2.136 178.431 176.300 -0.009 0.000 1.128 1144 R CA 1.029 57.122 56.100 -0.011 0.000 0.960 1144 R CB -0.370 29.935 30.300 0.009 0.000 0.855 1144 R HN 0.105 nan 8.270 nan 0.000 0.432 1145 I N 0.747 121.318 120.570 0.001 0.000 2.127 1145 I HA -0.264 3.906 4.170 0.000 0.000 0.241 1145 I C 2.253 178.375 176.117 0.009 0.000 1.075 1145 I CA 1.787 63.096 61.300 0.014 0.000 1.334 1145 I CB -1.467 36.552 38.000 0.031 0.000 1.040 1145 I HN 0.289 nan 8.210 nan 0.000 0.405 1146 A N 0.966 123.780 122.820 -0.011 0.000 1.917 1146 A HA -0.197 4.123 4.320 0.000 0.000 0.219 1146 A C 2.602 180.192 177.584 0.009 0.000 1.182 1146 A CA 2.391 54.431 52.037 0.004 0.000 0.633 1146 A CB -0.870 18.118 19.000 -0.020 0.000 0.819 1146 A HN 0.466 nan 8.150 nan 0.000 0.448 1147 A N -0.354 122.458 122.820 -0.014 0.000 1.865 1147 A HA -0.095 4.225 4.320 0.000 0.000 0.217 1147 A C 2.191 179.782 177.584 0.011 0.000 1.191 1147 A CA 1.641 53.679 52.037 0.002 0.000 0.623 1147 A CB -0.645 18.350 19.000 -0.008 0.000 0.826 1147 A HN 0.483 nan 8.150 nan 0.000 0.444 1148 L N -1.159 120.069 121.223 0.009 0.000 2.156 1148 L HA -0.110 4.230 4.340 0.000 0.000 0.208 1148 L C 2.864 179.745 176.870 0.018 0.000 1.095 1148 L CA 0.903 55.750 54.840 0.013 0.000 0.770 1148 L CB -0.415 41.651 42.059 0.013 0.000 0.914 1148 L HN 0.463 nan 8.230 nan 0.000 0.439 1149 A N -0.313 122.520 122.820 0.022 0.000 2.169 1149 A HA 0.233 4.553 4.320 0.000 0.000 0.212 1149 A C 1.206 178.805 177.584 0.026 0.000 1.153 1149 A CA 0.819 52.871 52.037 0.026 0.000 0.756 1149 A CB -0.451 18.568 19.000 0.032 0.000 0.813 1149 A HN 0.366 nan 8.150 nan 0.000 0.471 1150 G N 0.000 108.816 108.800 0.026 0.000 5.446 1150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1150 G CA 0.000 45.116 45.100 0.027 0.000 0.502 1150 G HN 0.000 nan 8.290 nan 0.000 0.925