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 1wc5_1_B DATA FIRST_RESID 1004 DATA SEQUENCE MRPEPRLITI LFSDIVGFTR MSNALQSQGV AELLNEYLGE MTRAVFENQG DATA SEQUENCE TVDKFVGDAI MALYGAPEEM SPSEQVRRAI ATARQMLVAL EKLNQGWQER DATA SEQUENCE GLVGRXXVPP VRFRCGIHQG MAVVGLFGSQ ERSDFTAIGP SVNIAARLQE DATA SEQUENCE ATAPNSIMVS AMVAQYVPDE EIIKREFLEL KGIDEPVMTC VINPNM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1004 M HA 0.000 nan 4.480 nan 0.000 0.227 1004 M C 0.000 176.328 176.300 0.047 0.000 1.140 1004 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1004 M CB 0.000 32.698 32.600 0.164 0.000 1.302 1005 R N 4.703 125.197 120.500 -0.010 0.000 2.489 1005 R HA 0.373 4.718 4.340 0.010 0.000 0.287 1005 R C -2.528 173.723 176.300 -0.082 0.000 1.053 1005 R CA -0.930 55.130 56.100 -0.067 0.000 1.036 1005 R CB 0.285 30.553 30.300 -0.055 0.000 0.966 1005 R HN 0.387 nan 8.270 nan 0.000 0.432 1006 P HA -0.090 nan 4.420 nan 0.000 0.256 1006 P C -0.865 176.405 177.300 -0.050 0.000 1.173 1006 P CA 0.816 63.797 63.100 -0.198 0.000 0.768 1006 P CB 0.148 31.579 31.700 -0.448 0.000 0.758 1007 E N 4.049 124.257 120.200 0.014 0.000 2.367 1007 E HA 0.560 4.916 4.350 0.010 0.000 0.273 1007 E C -3.078 173.552 176.600 0.051 0.000 0.903 1007 E CA -3.090 53.328 56.400 0.030 0.000 0.764 1007 E CB 1.422 31.138 29.700 0.026 0.000 1.252 1007 E HN 0.056 nan 8.360 nan 0.000 0.446 1008 P HA 0.212 nan 4.420 nan 0.000 0.271 1008 P C -1.118 176.205 177.300 0.039 0.000 1.233 1008 P CA -0.251 62.875 63.100 0.044 0.000 0.764 1008 P CB 0.444 32.166 31.700 0.036 0.000 0.825 1009 R N 3.201 123.724 120.500 0.038 0.000 2.604 1009 R HA 0.511 4.857 4.340 0.010 0.000 0.281 1009 R C -1.571 174.745 176.300 0.025 0.000 1.020 1009 R CA -0.989 55.132 56.100 0.034 0.000 0.899 1009 R CB 0.944 31.270 30.300 0.044 0.000 1.205 1009 R HN 0.318 nan 8.270 nan 0.000 0.450 1010 L N 6.523 127.758 121.223 0.021 0.000 2.369 1010 L HA 0.474 4.820 4.340 0.010 0.000 0.279 1010 L C -0.587 176.289 176.870 0.011 0.000 1.108 1010 L CA 0.365 55.212 54.840 0.012 0.000 0.852 1010 L CB -0.040 42.027 42.059 0.013 0.000 1.169 1010 L HN 0.695 nan 8.230 nan 0.000 0.452 1011 I N 0.617 121.188 120.570 0.001 0.000 3.322 1011 I HA 0.683 4.859 4.170 0.010 0.000 0.313 1011 I C -0.854 175.265 176.117 0.003 0.000 1.129 1011 I CA -0.687 60.622 61.300 0.014 0.000 0.963 1011 I CB 2.532 40.542 38.000 0.018 0.000 1.273 1011 I HN 0.336 nan 8.210 nan 0.000 0.473 1012 T N 3.154 117.741 114.554 0.055 0.000 2.840 1012 T HA 0.649 5.005 4.350 0.010 0.000 0.287 1012 T C -0.606 174.177 174.700 0.139 0.000 0.991 1012 T CA -0.135 62.007 62.100 0.069 0.000 0.964 1012 T CB 1.212 70.123 68.868 0.072 0.000 0.954 1012 T HN 0.339 nan 8.240 nan 0.000 0.438 1013 I N 3.500 124.124 120.570 0.091 0.000 2.377 1013 I HA 0.524 4.700 4.170 0.010 0.000 0.293 1013 I C -0.437 175.726 176.117 0.078 0.000 0.987 1013 I CA -0.621 60.711 61.300 0.052 0.000 1.185 1013 I CB 1.554 39.569 38.000 0.026 0.000 1.341 1013 I HN 0.455 nan 8.210 nan 0.000 0.455 1014 L N 6.449 127.678 121.223 0.009 0.000 2.356 1014 L HA 0.644 4.990 4.340 0.010 0.000 0.277 1014 L C -1.652 175.138 176.870 -0.133 0.000 0.996 1014 L CA -0.337 54.533 54.840 0.049 0.000 0.822 1014 L CB 1.039 43.195 42.059 0.162 0.000 1.256 1014 L HN 0.391 nan 8.230 nan 0.000 0.413 1015 F N 2.928 122.929 119.950 0.085 0.000 2.507 1015 F HA 0.567 5.104 4.527 0.016 0.000 0.325 1015 F C 0.063 175.897 175.800 0.056 0.000 1.116 1015 F CA -0.410 57.627 58.000 0.063 0.000 0.930 1015 F CB 2.405 41.443 39.000 0.063 0.000 1.146 1015 F HN 0.483 nan 8.300 nan 0.000 0.447 1016 S N 1.629 117.451 115.700 0.204 0.000 2.538 1016 S HA 0.714 5.190 4.470 0.010 0.000 0.288 1016 S C -1.681 172.988 174.600 0.115 0.000 1.108 1016 S CA -0.666 57.566 58.200 0.053 0.000 0.971 1016 S CB 2.225 65.235 63.200 -0.316 0.000 1.041 1016 S HN 0.602 nan 8.310 nan 0.000 0.483 1017 D N 1.217 121.722 120.400 0.176 0.000 2.756 1017 D HA 0.450 5.096 4.640 0.010 0.000 0.226 1017 D C -0.832 175.585 176.300 0.194 0.000 1.186 1017 D CA -0.579 53.517 54.000 0.160 0.000 0.845 1017 D CB 1.488 42.368 40.800 0.133 0.000 1.610 1017 D HN 0.658 nan 8.370 nan 0.000 0.465 1018 I N 2.396 122.994 120.570 0.045 0.000 2.496 1018 I HA 0.136 4.312 4.170 0.010 0.000 0.285 1018 I C 0.486 176.660 176.117 0.096 0.000 1.080 1018 I CA -0.706 60.607 61.300 0.021 0.000 1.404 1018 I CB 1.424 39.272 38.000 -0.254 0.000 1.403 1018 I HN 0.225 nan 8.210 nan 0.000 0.539 1019 V N 7.655 127.643 119.914 0.123 0.000 2.521 1019 V HA 0.276 4.402 4.120 0.010 0.000 0.286 1019 V C 1.062 177.211 176.094 0.091 0.000 1.034 1019 V CA 0.430 62.790 62.300 0.099 0.000 1.045 1019 V CB 0.453 32.325 31.823 0.082 0.000 0.974 1019 V HN 1.066 nan 8.190 nan 0.000 0.480 1020 G N 6.013 114.861 108.800 0.079 0.000 2.393 1020 G HA2 -0.338 3.628 3.960 0.010 0.000 0.299 1020 G HA3 -0.338 3.628 3.960 0.010 0.000 0.299 1020 G C 0.274 175.214 174.900 0.066 0.000 0.990 1020 G CA 0.926 46.060 45.100 0.056 0.000 1.118 1020 G HN 1.099 nan 8.290 nan 0.000 0.513 1021 F N 0.675 120.595 119.950 -0.050 0.000 2.146 1021 F HA -0.024 4.498 4.527 -0.007 0.000 0.298 1021 F C 2.583 178.341 175.800 -0.070 0.000 1.096 1021 F CA 2.366 60.318 58.000 -0.080 0.000 1.275 1021 F CB -0.325 38.617 39.000 -0.097 0.000 1.008 1021 F HN 0.212 nan 8.300 nan 0.000 0.480 1022 T N -0.018 114.483 114.554 -0.088 0.000 2.881 1022 T HA -0.205 4.151 4.350 0.010 0.000 0.270 1022 T C 1.944 176.529 174.700 -0.191 0.000 1.068 1022 T CA 1.371 63.373 62.100 -0.164 0.000 1.131 1022 T CB -0.321 68.531 68.868 -0.026 0.000 0.871 1022 T HN 0.097 nan 8.240 nan 0.000 0.479 1023 R N 1.515 121.929 120.500 -0.142 0.000 2.189 1023 R HA 0.060 4.405 4.340 0.010 0.000 0.223 1023 R C 2.017 178.223 176.300 -0.157 0.000 1.092 1023 R CA 1.043 57.074 56.100 -0.115 0.000 0.989 1023 R CB -0.344 29.915 30.300 -0.068 0.000 0.876 1023 R HN 0.570 nan 8.270 nan 0.000 0.457 1024 M N -1.381 118.070 119.600 -0.250 0.000 2.383 1024 M HA 0.263 4.749 4.480 0.010 0.000 0.247 1024 M C 1.246 177.353 176.300 -0.322 0.000 1.117 1024 M CA 0.348 55.492 55.300 -0.261 0.000 0.995 1024 M CB 0.742 33.187 32.600 -0.259 0.000 1.480 1024 M HN 0.008 nan 8.290 nan 0.000 0.485 1025 S N 1.163 116.649 115.700 -0.357 0.000 2.356 1025 S HA -0.188 4.288 4.470 0.010 0.000 0.223 1025 S C 1.909 176.395 174.600 -0.189 0.000 1.032 1025 S CA 1.713 59.724 58.200 -0.316 0.000 1.005 1025 S CB -0.858 62.179 63.200 -0.272 0.000 0.867 1025 S HN 0.696 nan 8.310 nan 0.000 0.449 1026 N N 2.673 121.287 118.700 -0.143 0.000 2.120 1026 N HA -0.043 4.702 4.740 0.010 0.000 0.188 1026 N C 1.850 177.305 175.510 -0.092 0.000 1.024 1026 N CA 1.630 54.621 53.050 -0.099 0.000 0.852 1026 N CB -0.628 37.812 38.487 -0.078 0.000 1.003 1026 N HN 0.543 nan 8.380 nan 0.000 0.424 1027 A N 0.954 123.713 122.820 -0.103 0.000 1.929 1027 A HA 0.052 4.378 4.320 0.010 0.000 0.216 1027 A C 2.486 180.014 177.584 -0.094 0.000 1.176 1027 A CA 0.532 52.517 52.037 -0.086 0.000 0.628 1027 A CB -0.495 18.455 19.000 -0.084 0.000 0.816 1027 A HN 0.326 nan 8.150 nan 0.000 0.444 1028 L N -1.653 119.492 121.223 -0.130 0.000 2.156 1028 L HA -0.058 4.288 4.340 0.010 0.000 0.208 1028 L C 0.244 177.055 176.870 -0.098 0.000 1.095 1028 L CA 0.318 55.079 54.840 -0.131 0.000 0.770 1028 L CB -0.174 41.770 42.059 -0.191 0.000 0.914 1028 L HN 0.424 nan 8.230 nan 0.000 0.439 1029 Q N -1.190 118.553 119.800 -0.095 0.000 3.197 1029 Q HA -0.208 4.138 4.340 0.010 0.000 0.025 1029 Q C 1.286 177.250 176.000 -0.059 0.000 1.701 1029 Q CA 0.852 56.615 55.803 -0.067 0.000 0.234 1029 Q CB -0.631 28.078 28.738 -0.048 0.000 1.166 1029 Q HN 0.447 nan 8.270 nan 0.000 0.321 1030 S N 0.284 115.960 115.700 -0.040 0.000 2.380 1030 S HA -0.325 4.151 4.470 0.010 0.000 0.229 1030 S C 1.401 175.990 174.600 -0.018 0.000 1.043 1030 S CA 2.223 60.408 58.200 -0.024 0.000 1.038 1030 S CB -0.097 63.095 63.200 -0.014 0.000 0.872 1030 S HN 0.574 nan 8.310 nan 0.000 0.456 1031 Q N 1.612 121.400 119.800 -0.019 0.000 2.084 1031 Q HA 0.156 4.502 4.340 0.010 0.000 0.202 1031 Q C 2.533 178.520 176.000 -0.021 0.000 0.978 1031 Q CA 1.524 57.319 55.803 -0.013 0.000 0.844 1031 Q CB -1.204 27.528 28.738 -0.009 0.000 0.898 1031 Q HN 0.701 nan 8.270 nan 0.000 0.426 1032 G N 0.016 108.790 108.800 -0.043 0.000 2.421 1032 G HA2 -0.217 3.749 3.960 0.010 0.000 0.216 1032 G HA3 -0.217 3.749 3.960 0.010 0.000 0.216 1032 G C 1.503 176.358 174.900 -0.074 0.000 1.171 1032 G CA 0.959 46.015 45.100 -0.072 0.000 0.775 1032 G HN 0.249 nan 8.290 nan 0.000 0.543 1033 V N 1.786 121.669 119.914 -0.051 0.000 2.255 1033 V HA -0.200 3.926 4.120 0.010 0.000 0.247 1033 V C 3.374 179.507 176.094 0.065 0.000 1.051 1033 V CA 2.252 64.573 62.300 0.035 0.000 1.018 1033 V CB -1.102 30.743 31.823 0.035 0.000 0.641 1033 V HN 0.485 nan 8.190 nan 0.000 0.445 1034 A N -0.599 122.240 122.820 0.031 0.000 1.908 1034 A HA -0.311 4.015 4.320 0.010 0.000 0.218 1034 A C 2.297 179.894 177.584 0.021 0.000 1.181 1034 A CA 2.274 54.326 52.037 0.025 0.000 0.627 1034 A CB -0.556 18.455 19.000 0.017 0.000 0.818 1034 A HN 0.672 nan 8.150 nan 0.000 0.445 1035 E N -0.460 119.749 120.200 0.015 0.000 2.028 1035 E HA -0.161 4.195 4.350 0.010 0.000 0.191 1035 E C 2.042 178.670 176.600 0.048 0.000 0.988 1035 E CA 1.136 57.559 56.400 0.037 0.000 0.799 1035 E CB -0.237 29.482 29.700 0.031 0.000 0.755 1035 E HN 0.574 nan 8.360 nan 0.000 0.447 1036 L N 0.812 121.988 121.223 -0.078 0.000 1.994 1036 L HA -0.172 4.174 4.340 0.010 0.000 0.208 1036 L C 2.582 179.431 176.870 -0.035 0.000 1.071 1036 L CA 1.074 55.761 54.840 -0.255 0.000 0.745 1036 L CB -0.241 41.478 42.059 -0.566 0.000 0.892 1036 L HN 0.323 nan 8.230 nan 0.000 0.431 1037 L N -0.118 121.085 121.223 -0.032 0.000 2.042 1037 L HA -0.272 4.074 4.340 0.010 0.000 0.210 1037 L C 2.316 179.199 176.870 0.022 0.000 1.076 1037 L CA 1.515 56.310 54.840 -0.076 0.000 0.749 1037 L CB -0.507 41.464 42.059 -0.146 0.000 0.893 1037 L HN 0.468 nan 8.230 nan 0.000 0.432 1038 N N -0.122 118.596 118.700 0.031 0.000 2.188 1038 N HA -0.182 4.564 4.740 0.010 0.000 0.184 1038 N C 1.644 177.212 175.510 0.096 0.000 1.018 1038 N CA 1.181 54.248 53.050 0.028 0.000 0.858 1038 N CB -0.078 38.424 38.487 0.024 0.000 0.989 1038 N HN 0.451 nan 8.380 nan 0.000 0.426 1039 E N -0.145 120.178 120.200 0.205 0.000 2.047 1039 E HA -0.197 4.159 4.350 0.010 0.000 0.191 1039 E C 1.741 178.499 176.600 0.263 0.000 0.987 1039 E CA 0.767 57.319 56.400 0.254 0.000 0.799 1039 E CB -0.268 29.686 29.700 0.423 0.000 0.752 1039 E HN 0.379 nan 8.360 nan 0.000 0.449 1040 Y N 1.875 122.340 120.300 0.276 0.000 2.040 1040 Y HA -0.302 4.256 4.550 0.014 0.000 0.275 1040 Y C 2.068 177.999 175.900 0.052 0.000 1.171 1040 Y CA 1.791 60.024 58.100 0.223 0.000 1.123 1040 Y CB -0.439 38.154 38.460 0.222 0.000 0.963 1040 Y HN -0.058 nan 8.280 nan 0.000 0.493 1041 L N -0.206 121.027 121.223 0.017 0.000 2.079 1041 L HA -0.220 4.126 4.340 0.010 0.000 0.210 1041 L C 2.761 179.556 176.870 -0.125 0.000 1.081 1041 L CA 1.326 56.052 54.840 -0.190 0.000 0.752 1041 L CB -1.334 40.491 42.059 -0.389 0.000 0.896 1041 L HN 0.490 nan 8.230 nan 0.000 0.433 1042 G N -0.627 108.142 108.800 -0.052 0.000 2.446 1042 G HA2 -0.233 3.733 3.960 0.010 0.000 0.217 1042 G HA3 -0.233 3.733 3.960 0.010 0.000 0.217 1042 G C 1.506 176.396 174.900 -0.018 0.000 1.168 1042 G CA 0.438 45.533 45.100 -0.008 0.000 0.771 1042 G HN 0.263 nan 8.290 nan 0.000 0.551 1043 E N -0.013 120.156 120.200 -0.052 0.000 2.106 1043 E HA -0.040 4.316 4.350 0.010 0.000 0.192 1043 E C 2.715 179.253 176.600 -0.103 0.000 0.984 1043 E CA 0.639 57.001 56.400 -0.065 0.000 0.806 1043 E CB -0.233 29.422 29.700 -0.075 0.000 0.750 1043 E HN 0.298 nan 8.360 nan 0.000 0.458 1044 M N 0.407 119.873 119.600 -0.225 0.000 2.132 1044 M HA -0.089 4.397 4.480 0.010 0.000 0.263 1044 M C 2.414 178.675 176.300 -0.067 0.000 1.065 1044 M CA 1.688 56.847 55.300 -0.235 0.000 1.122 1044 M CB -1.773 30.537 32.600 -0.483 0.000 1.365 1044 M HN 0.105 nan 8.290 nan 0.000 0.411 1045 T N -1.669 112.887 114.554 0.004 0.000 2.881 1045 T HA -0.149 4.207 4.350 0.010 0.000 0.270 1045 T C 1.991 176.755 174.700 0.108 0.000 1.068 1045 T CA 1.123 63.276 62.100 0.088 0.000 1.131 1045 T CB -0.364 68.595 68.868 0.151 0.000 0.871 1045 T HN 0.364 nan 8.240 nan 0.000 0.479 1046 R N 1.114 121.665 120.500 0.085 0.000 2.075 1046 R HA 0.100 4.446 4.340 0.010 0.000 0.232 1046 R C 2.775 179.136 176.300 0.101 0.000 1.126 1046 R CA 1.200 57.381 56.100 0.135 0.000 0.963 1046 R CB -0.649 29.700 30.300 0.080 0.000 0.858 1046 R HN 0.482 nan 8.270 nan 0.000 0.435 1047 A N 0.231 123.078 122.820 0.045 0.000 1.902 1047 A HA -0.108 4.218 4.320 0.010 0.000 0.217 1047 A C 2.223 179.845 177.584 0.063 0.000 1.181 1047 A CA 1.521 53.577 52.037 0.032 0.000 0.623 1047 A CB -0.485 18.523 19.000 0.013 0.000 0.818 1047 A HN 0.211 nan 8.150 nan 0.000 0.443 1048 V N -1.042 118.926 119.914 0.091 0.000 2.270 1048 V HA -0.217 3.909 4.120 0.010 0.000 0.245 1048 V C 2.294 178.469 176.094 0.135 0.000 1.043 1048 V CA 2.086 64.460 62.300 0.125 0.000 1.014 1048 V CB -1.020 30.844 31.823 0.069 0.000 0.645 1048 V HN 0.654 nan 8.190 nan 0.000 0.447 1049 F N 1.619 121.568 119.950 -0.002 0.000 2.126 1049 F HA -0.192 4.341 4.527 0.009 0.000 0.299 1049 F C 2.247 178.051 175.800 0.006 0.000 1.096 1049 F CA 2.008 60.001 58.000 -0.011 0.000 1.255 1049 F CB -0.470 38.520 39.000 -0.016 0.000 0.997 1049 F HN 0.256 nan 8.300 nan 0.000 0.479 1050 E N -0.435 119.579 120.200 -0.309 0.000 2.478 1050 E HA -0.113 4.242 4.350 0.010 0.000 0.198 1050 E C 0.657 177.130 176.600 -0.211 0.000 1.046 1050 E CA 0.474 56.637 56.400 -0.395 0.000 0.870 1050 E CB -0.183 29.393 29.700 -0.206 0.000 0.818 1050 E HN 0.464 nan 8.360 nan 0.000 0.527 1051 N N 0.810 119.461 118.700 -0.081 0.000 2.282 1051 N HA -0.006 4.740 4.740 0.010 0.000 0.240 1051 N C -0.678 174.880 175.510 0.080 0.000 1.182 1051 N CA 0.153 53.207 53.050 0.007 0.000 0.874 1051 N CB 1.073 39.597 38.487 0.063 0.000 1.126 1051 N HN -0.007 nan 8.380 nan 0.000 0.516 1052 Q N -1.204 118.600 119.800 0.005 0.000 2.494 1052 Q HA -0.133 4.213 4.340 0.010 0.000 0.272 1052 Q C 0.329 176.363 176.000 0.056 0.000 1.145 1052 Q CA 0.868 56.691 55.803 0.034 0.000 0.943 1052 Q CB -2.436 26.320 28.738 0.030 0.000 1.338 1052 Q HN 0.443 nan 8.270 nan 0.000 0.492 1053 G N -0.388 108.423 108.800 0.018 0.000 2.434 1053 G HA2 0.625 4.591 3.960 0.010 0.000 0.330 1053 G HA3 0.625 4.591 3.960 0.010 0.000 0.330 1053 G C -0.587 174.156 174.900 -0.262 0.000 1.155 1053 G CA -0.259 44.619 45.100 -0.369 0.000 0.917 1053 G HN 0.026 nan 8.290 nan 0.000 0.493 1054 T N 0.552 114.883 114.554 -0.372 0.000 2.795 1054 T HA 0.344 4.700 4.350 0.010 0.000 0.282 1054 T C 0.097 174.679 174.700 -0.197 0.000 0.980 1054 T CA -0.253 61.733 62.100 -0.190 0.000 1.012 1054 T CB 1.627 70.440 68.868 -0.092 0.000 0.936 1054 T HN 0.251 nan 8.240 nan 0.000 0.457 1055 V N 4.609 124.434 119.914 -0.148 0.000 2.338 1055 V HA 0.058 4.184 4.120 0.010 0.000 0.255 1055 V C 1.548 177.522 176.094 -0.200 0.000 1.082 1055 V CA -0.197 61.990 62.300 -0.189 0.000 0.951 1055 V CB 0.470 32.173 31.823 -0.200 0.000 1.102 1055 V HN 0.946 nan 8.190 nan 0.000 0.489 1056 D N 4.798 125.086 120.400 -0.187 0.000 2.088 1056 D HA -0.094 4.552 4.640 0.010 0.000 0.191 1056 D C 0.811 176.985 176.300 -0.211 0.000 0.992 1056 D CA 1.660 55.575 54.000 -0.141 0.000 0.831 1056 D CB 0.554 41.247 40.800 -0.179 0.000 0.973 1056 D HN 0.744 nan 8.370 nan 0.000 0.447 1057 K N -2.447 117.774 120.400 -0.298 0.000 2.755 1057 K HA 0.323 4.649 4.320 0.010 0.000 0.294 1057 K C -1.481 174.908 176.600 -0.351 0.000 1.060 1057 K CA -0.847 55.218 56.287 -0.369 0.000 0.845 1057 K CB 0.271 32.685 32.500 -0.143 0.000 1.539 1057 K HN -0.069 nan 8.250 nan 0.000 0.379 1058 F N 0.536 120.498 119.950 0.019 0.000 2.480 1058 F HA 0.547 5.077 4.527 0.005 0.000 0.329 1058 F C -0.387 175.438 175.800 0.042 0.000 1.091 1058 F CA -1.273 56.744 58.000 0.029 0.000 0.972 1058 F CB 2.478 41.490 39.000 0.019 0.000 1.150 1058 F HN 0.081 nan 8.300 nan 0.000 0.467 1059 V N 3.251 123.317 119.914 0.253 0.000 2.315 1059 V HA 0.517 4.642 4.120 0.010 0.000 0.265 1059 V C 0.470 176.631 176.094 0.111 0.000 1.019 1059 V CA 0.019 62.414 62.300 0.160 0.000 0.824 1059 V CB 0.145 32.062 31.823 0.156 0.000 1.072 1059 V HN 1.163 nan 8.190 nan 0.000 0.448 1060 G N 4.128 112.977 108.800 0.082 0.000 2.557 1060 G HA2 -0.296 3.670 3.960 0.010 0.000 0.292 1060 G HA3 -0.296 3.670 3.960 0.010 0.000 0.292 1060 G C 0.601 175.453 174.900 -0.080 0.000 1.162 1060 G CA 0.533 45.640 45.100 0.012 0.000 0.964 1060 G HN 0.677 nan 8.290 nan 0.000 0.541 1061 D N 1.965 122.269 120.400 -0.160 0.000 2.339 1061 D HA 0.447 5.093 4.640 0.010 0.000 0.217 1061 D C 1.242 177.511 176.300 -0.053 0.000 1.050 1061 D CA 0.938 54.756 54.000 -0.302 0.000 0.856 1061 D CB 0.022 40.459 40.800 -0.603 0.000 0.922 1061 D HN 0.967 nan 8.370 nan 0.000 0.518 1062 A N 0.804 123.661 122.820 0.062 0.000 2.302 1062 A HA 0.609 4.935 4.320 0.010 0.000 0.285 1062 A C -0.030 177.707 177.584 0.255 0.000 1.105 1062 A CA -0.527 51.610 52.037 0.168 0.000 0.816 1062 A CB 0.794 19.909 19.000 0.192 0.000 1.067 1062 A HN 0.160 nan 8.150 nan 0.000 0.489 1063 I N 0.870 121.584 120.570 0.240 0.000 2.646 1063 I HA 0.483 4.659 4.170 0.010 0.000 0.299 1063 I C -0.278 175.875 176.117 0.061 0.000 1.036 1063 I CA -0.331 61.097 61.300 0.213 0.000 1.074 1063 I CB 2.107 40.202 38.000 0.158 0.000 1.258 1063 I HN 0.717 nan 8.210 nan 0.000 0.430 1064 M N 4.695 124.232 119.600 -0.104 0.000 2.197 1064 M HA 0.754 5.240 4.480 0.010 0.000 0.301 1064 M C -1.562 174.553 176.300 -0.308 0.000 0.987 1064 M CA -0.315 54.735 55.300 -0.416 0.000 0.921 1064 M CB 1.767 34.085 32.600 -0.470 0.000 1.569 1064 M HN 0.760 nan 8.290 nan 0.000 0.431 1065 A N 5.320 127.965 122.820 -0.290 0.000 2.384 1065 A HA 0.938 5.264 4.320 0.010 0.000 0.312 1065 A C -1.741 175.672 177.584 -0.284 0.000 1.113 1065 A CA -0.753 51.134 52.037 -0.250 0.000 0.779 1065 A CB 1.534 20.449 19.000 -0.142 0.000 1.307 1065 A HN 0.878 nan 8.150 nan 0.000 0.436 1066 L N 0.552 121.520 121.223 -0.425 0.000 2.381 1066 L HA 0.589 4.935 4.340 0.010 0.000 0.268 1066 L C -1.660 174.848 176.870 -0.604 0.000 0.997 1066 L CA -0.560 54.091 54.840 -0.315 0.000 0.818 1066 L CB 1.971 43.945 42.059 -0.141 0.000 1.310 1066 L HN 0.737 nan 8.230 nan 0.000 0.416 1067 Y N 0.182 120.472 120.300 -0.016 0.000 2.346 1067 Y HA 0.578 5.133 4.550 0.008 0.000 0.332 1067 Y C 0.787 176.682 175.900 -0.009 0.000 0.985 1067 Y CA -0.430 57.663 58.100 -0.012 0.000 1.112 1067 Y CB 2.164 40.608 38.460 -0.026 0.000 1.170 1067 Y HN 0.764 nan 8.280 nan 0.000 0.447 1068 G N 1.356 110.210 108.800 0.090 0.000 2.154 1068 G HA2 0.220 4.186 3.960 0.010 0.000 0.186 1068 G HA3 0.220 4.186 3.960 0.010 0.000 0.186 1068 G C -0.375 174.560 174.900 0.058 0.000 1.000 1068 G CA -0.224 44.912 45.100 0.061 0.000 0.664 1068 G HN 1.314 nan 8.290 nan 0.000 0.513 1069 A N -0.490 122.368 122.820 0.064 0.000 2.565 1069 A HA 0.835 5.161 4.320 0.010 0.000 0.298 1069 A C -1.701 175.962 177.584 0.132 0.000 1.062 1069 A CA -0.057 52.059 52.037 0.131 0.000 0.723 1069 A CB 1.184 20.310 19.000 0.210 0.000 1.282 1069 A HN 0.116 nan 8.150 nan 0.000 0.400 1070 P HA -0.009 nan 4.420 nan 0.000 0.222 1070 P C 0.114 177.413 177.300 -0.002 0.000 1.153 1070 P CA 0.900 64.003 63.100 0.005 0.000 0.798 1070 P CB 0.228 31.789 31.700 -0.232 0.000 0.796 1071 E N 1.217 121.405 120.200 -0.020 0.000 2.390 1071 E HA 0.074 4.430 4.350 0.010 0.000 0.261 1071 E C 0.060 176.664 176.600 0.007 0.000 1.076 1071 E CA -0.145 56.248 56.400 -0.011 0.000 0.905 1071 E CB 0.408 30.099 29.700 -0.015 0.000 0.984 1071 E HN 0.086 nan 8.360 nan 0.000 0.427 1072 E N 1.324 121.526 120.200 0.004 0.000 2.324 1072 E HA 0.161 4.517 4.350 0.010 0.000 0.271 1072 E C -0.722 175.882 176.600 0.005 0.000 1.028 1072 E CA 0.307 56.711 56.400 0.006 0.000 0.890 1072 E CB 0.338 30.038 29.700 0.000 0.000 1.004 1072 E HN 0.301 nan 8.360 nan 0.000 0.431 1073 M N 3.551 123.155 119.600 0.007 0.000 2.322 1073 M HA 0.260 4.746 4.480 0.010 0.000 0.286 1073 M C -0.896 175.391 176.300 -0.022 0.000 1.111 1073 M CA -0.551 54.749 55.300 -0.001 0.000 0.941 1073 M CB 1.602 34.217 32.600 0.025 0.000 1.671 1073 M HN 0.618 nan 8.290 nan 0.000 0.470 1074 S N 3.908 119.580 115.700 -0.046 0.000 2.585 1074 S HA 0.379 4.855 4.470 0.010 0.000 0.273 1074 S C -2.249 172.272 174.600 -0.131 0.000 1.339 1074 S CA -0.790 57.365 58.200 -0.075 0.000 1.028 1074 S CB 0.573 63.724 63.200 -0.082 0.000 0.906 1074 S HN 0.591 nan 8.310 nan 0.000 0.528 1075 P HA -0.178 nan 4.420 nan 0.000 0.217 1075 P C 1.801 178.749 177.300 -0.587 0.000 1.151 1075 P CA 1.964 64.913 63.100 -0.251 0.000 0.849 1075 P CB -0.169 31.448 31.700 -0.138 0.000 0.787 1076 S N -1.252 114.023 115.700 -0.708 0.000 2.357 1076 S HA -0.119 4.357 4.470 0.010 0.000 0.221 1076 S C 1.960 176.341 174.600 -0.365 0.000 1.031 1076 S CA 0.838 58.559 58.200 -0.797 0.000 0.982 1076 S CB -1.127 61.765 63.200 -0.514 0.000 0.853 1076 S HN 0.008 nan 8.310 nan 0.000 0.458 1077 E N 1.676 121.740 120.200 -0.227 0.000 2.118 1077 E HA -0.137 4.219 4.350 0.010 0.000 0.195 1077 E C 2.281 178.807 176.600 -0.123 0.000 0.992 1077 E CA 1.112 57.433 56.400 -0.132 0.000 0.804 1077 E CB -0.421 29.232 29.700 -0.079 0.000 0.741 1077 E HN 0.715 nan 8.360 nan 0.000 0.458 1078 Q N -0.005 119.721 119.800 -0.124 0.000 1.956 1078 Q HA -0.158 4.188 4.340 0.010 0.000 0.208 1078 Q C 2.388 178.276 176.000 -0.187 0.000 0.998 1078 Q CA 1.910 57.662 55.803 -0.085 0.000 0.855 1078 Q CB -0.274 28.441 28.738 -0.038 0.000 0.928 1078 Q HN 0.128 nan 8.270 nan 0.000 0.418 1079 V N 0.783 120.604 119.914 -0.156 0.000 2.282 1079 V HA -0.331 3.795 4.120 0.010 0.000 0.249 1079 V C 2.293 178.304 176.094 -0.139 0.000 1.057 1079 V CA 2.189 64.425 62.300 -0.106 0.000 1.032 1079 V CB -0.600 31.243 31.823 0.033 0.000 0.645 1079 V HN 0.276 nan 8.190 nan 0.000 0.447 1080 R N -0.150 120.272 120.500 -0.129 0.000 2.115 1080 R HA -0.176 4.170 4.340 0.010 0.000 0.239 1080 R C 2.529 178.743 176.300 -0.143 0.000 1.133 1080 R CA 1.857 57.894 56.100 -0.106 0.000 0.935 1080 R CB -0.414 29.829 30.300 -0.095 0.000 0.853 1080 R HN 0.346 nan 8.270 nan 0.000 0.433 1081 R N -0.382 120.005 120.500 -0.189 0.000 2.066 1081 R HA -0.005 4.341 4.340 0.010 0.000 0.232 1081 R C 2.172 178.194 176.300 -0.463 0.000 1.131 1081 R CA 1.540 57.504 56.100 -0.227 0.000 0.955 1081 R CB -1.037 29.198 30.300 -0.108 0.000 0.851 1081 R HN 0.353 nan 8.270 nan 0.000 0.432 1082 A N 1.160 123.490 122.820 -0.816 0.000 1.908 1082 A HA -0.130 4.196 4.320 0.010 0.000 0.218 1082 A C 2.349 179.737 177.584 -0.326 0.000 1.181 1082 A CA 1.367 52.858 52.037 -0.910 0.000 0.627 1082 A CB -0.544 18.004 19.000 -0.753 0.000 0.818 1082 A HN 0.215 nan 8.150 nan 0.000 0.445 1083 I N -0.452 119.997 120.570 -0.202 0.000 2.315 1083 I HA -0.228 3.948 4.170 0.010 0.000 0.248 1083 I C 2.951 179.034 176.117 -0.055 0.000 1.117 1083 I CA 0.865 62.117 61.300 -0.081 0.000 1.404 1083 I CB -0.309 37.664 38.000 -0.046 0.000 1.071 1083 I HN 0.358 nan 8.210 nan 0.000 0.419 1084 A N 0.469 123.242 122.820 -0.079 0.000 1.908 1084 A HA -0.222 4.104 4.320 0.010 0.000 0.218 1084 A C 2.375 179.946 177.584 -0.021 0.000 1.181 1084 A CA 2.511 54.521 52.037 -0.044 0.000 0.627 1084 A CB -1.104 17.864 19.000 -0.052 0.000 0.818 1084 A HN 0.374 nan 8.150 nan 0.000 0.445 1085 T N 0.375 114.907 114.554 -0.038 0.000 2.622 1085 T HA -0.095 4.261 4.350 0.010 0.000 0.266 1085 T C 2.272 176.999 174.700 0.045 0.000 1.047 1085 T CA 1.983 64.095 62.100 0.019 0.000 1.159 1085 T CB -0.622 68.287 68.868 0.070 0.000 0.863 1085 T HN 0.641 nan 8.240 nan 0.000 0.422 1086 A N 1.563 124.412 122.820 0.050 0.000 1.917 1086 A HA -0.190 4.136 4.320 0.010 0.000 0.219 1086 A C 2.372 180.054 177.584 0.162 0.000 1.182 1086 A CA 1.910 54.025 52.037 0.130 0.000 0.633 1086 A CB -0.594 18.485 19.000 0.133 0.000 0.819 1086 A HN 0.429 nan 8.150 nan 0.000 0.448 1087 R N -1.102 119.452 120.500 0.089 0.000 2.081 1087 R HA -0.139 4.207 4.340 0.010 0.000 0.235 1087 R C 2.525 178.870 176.300 0.075 0.000 1.131 1087 R CA 1.534 57.678 56.100 0.074 0.000 0.960 1087 R CB -0.272 30.048 30.300 0.034 0.000 0.856 1087 R HN 0.752 nan 8.270 nan 0.000 0.436 1088 Q N 0.205 120.040 119.800 0.059 0.000 2.291 1088 Q HA -0.120 4.226 4.340 0.010 0.000 0.205 1088 Q C 1.880 177.925 176.000 0.076 0.000 0.970 1088 Q CA 1.088 56.919 55.803 0.046 0.000 0.876 1088 Q CB 0.169 28.921 28.738 0.023 0.000 0.935 1088 Q HN 0.383 nan 8.270 nan 0.000 0.455 1089 M N -0.188 119.489 119.600 0.128 0.000 2.099 1089 M HA -0.166 4.320 4.480 0.010 0.000 0.262 1089 M C 2.118 178.621 176.300 0.338 0.000 1.067 1089 M CA 1.220 56.638 55.300 0.196 0.000 1.124 1089 M CB -0.186 32.525 32.600 0.185 0.000 1.353 1089 M HN 0.244 nan 8.290 nan 0.000 0.410 1090 L N -0.401 121.016 121.223 0.323 0.000 2.042 1090 L HA -0.197 4.149 4.340 0.010 0.000 0.210 1090 L C 2.420 179.337 176.870 0.079 0.000 1.076 1090 L CA 0.970 55.889 54.840 0.131 0.000 0.749 1090 L CB -0.625 41.441 42.059 0.011 0.000 0.893 1090 L HN 0.154 nan 8.230 nan 0.000 0.432 1091 V N -0.099 119.855 119.914 0.067 0.000 2.427 1091 V HA -0.236 3.890 4.120 0.010 0.000 0.248 1091 V C 2.663 178.772 176.094 0.024 0.000 1.051 1091 V CA 1.642 63.960 62.300 0.031 0.000 1.048 1091 V CB -0.654 31.181 31.823 0.020 0.000 0.666 1091 V HN 0.474 nan 8.190 nan 0.000 0.456 1092 A N -0.419 122.427 122.820 0.043 0.000 2.015 1092 A HA -0.136 4.190 4.320 0.010 0.000 0.219 1092 A C 2.097 179.685 177.584 0.007 0.000 1.163 1092 A CA 1.623 53.667 52.037 0.012 0.000 0.646 1092 A CB -0.410 18.595 19.000 0.008 0.000 0.806 1092 A HN 0.454 nan 8.150 nan 0.000 0.448 1093 L N -0.103 121.172 121.223 0.087 0.000 2.156 1093 L HA -0.037 4.308 4.340 0.010 0.000 0.208 1093 L C 2.070 178.951 176.870 0.018 0.000 1.095 1093 L CA 1.844 56.753 54.840 0.116 0.000 0.770 1093 L CB -0.502 41.708 42.059 0.252 0.000 0.914 1093 L HN 0.473 nan 8.230 nan 0.000 0.439 1094 E N -0.383 119.818 120.200 0.003 0.000 2.058 1094 E HA -0.305 4.051 4.350 0.010 0.000 0.194 1094 E C 2.109 178.671 176.600 -0.063 0.000 0.997 1094 E CA 1.594 57.983 56.400 -0.018 0.000 0.801 1094 E CB -0.085 29.606 29.700 -0.015 0.000 0.746 1094 E HN 0.430 nan 8.360 nan 0.000 0.450 1095 K N 0.811 121.160 120.400 -0.085 0.000 2.026 1095 K HA -0.139 4.187 4.320 0.010 0.000 0.208 1095 K C 2.244 178.691 176.600 -0.255 0.000 1.048 1095 K CA 0.859 57.069 56.287 -0.129 0.000 0.929 1095 K CB -0.077 32.360 32.500 -0.105 0.000 0.713 1095 K HN 0.048 nan 8.250 nan 0.000 0.439 1096 L N 1.135 122.135 121.223 -0.372 0.000 2.012 1096 L HA -0.258 4.088 4.340 0.010 0.000 0.210 1096 L C 2.224 178.509 176.870 -0.975 0.000 1.073 1096 L CA 1.215 55.531 54.840 -0.874 0.000 0.748 1096 L CB -0.565 40.896 42.059 -0.996 0.000 0.891 1096 L HN 0.330 nan 8.230 nan 0.000 0.431 1097 N N -0.359 118.118 118.700 -0.372 0.000 2.149 1097 N HA -0.200 4.546 4.740 0.010 0.000 0.188 1097 N C 1.832 177.341 175.510 -0.003 0.000 1.019 1097 N CA 1.189 54.247 53.050 0.013 0.000 0.857 1097 N CB -0.119 38.431 38.487 0.106 0.000 0.997 1097 N HN 0.486 nan 8.380 nan 0.000 0.426 1098 Q N 0.067 119.815 119.800 -0.088 0.000 1.975 1098 Q HA -0.093 4.253 4.340 0.010 0.000 0.205 1098 Q C 2.237 178.213 176.000 -0.040 0.000 0.990 1098 Q CA 1.595 57.371 55.803 -0.046 0.000 0.845 1098 Q CB -0.544 28.157 28.738 -0.062 0.000 0.913 1098 Q HN 0.371 nan 8.270 nan 0.000 0.420 1099 G N 0.710 109.430 108.800 -0.134 0.000 2.553 1099 G HA2 -0.264 3.702 3.960 0.010 0.000 0.218 1099 G HA3 -0.264 3.702 3.960 0.010 0.000 0.218 1099 G C 0.865 175.807 174.900 0.069 0.000 1.195 1099 G CA 1.009 46.057 45.100 -0.088 0.000 0.779 1099 G HN 0.345 nan 8.290 nan 0.000 0.577 1100 W N 0.799 122.125 121.300 0.042 0.000 2.342 1100 W HA -0.069 4.599 4.660 0.014 0.000 0.297 1100 W C 2.651 179.189 176.519 0.031 0.000 1.213 1100 W CA 1.150 58.519 57.345 0.040 0.000 1.251 1100 W CB -1.181 28.311 29.460 0.052 0.000 1.136 1100 W HN 0.343 nan 8.180 nan 0.000 0.526 1101 Q N 1.105 121.052 119.800 0.246 0.000 1.941 1101 Q HA -0.176 4.170 4.340 0.010 0.000 0.201 1101 Q C 0.789 176.851 176.000 0.103 0.000 0.982 1101 Q CA 1.795 57.686 55.803 0.147 0.000 0.839 1101 Q CB -0.735 28.066 28.738 0.104 0.000 0.904 1101 Q HN 0.238 nan 8.270 nan 0.000 0.427 1102 E N 0.065 120.312 120.200 0.078 0.000 2.975 1102 E HA 0.058 4.414 4.350 0.010 0.000 0.301 1102 E C 0.344 176.985 176.600 0.068 0.000 1.554 1102 E CA -0.004 56.430 56.400 0.056 0.000 1.716 1102 E CB 0.041 29.762 29.700 0.035 0.000 1.365 1102 E HN 0.197 nan 8.360 nan 0.000 0.469 1103 R N -1.117 119.436 120.500 0.088 0.000 2.390 1103 R HA 0.059 4.404 4.340 0.010 0.000 0.201 1103 R C 0.912 177.263 176.300 0.085 0.000 0.908 1103 R CA 0.667 56.824 56.100 0.094 0.000 1.480 1103 R CB 0.625 31.008 30.300 0.139 0.000 1.681 1103 R HN 0.360 nan 8.270 nan 0.000 0.464 1104 G N 1.022 109.872 108.800 0.082 0.000 2.179 1104 G HA2 -0.249 3.717 3.960 0.010 0.000 0.220 1104 G HA3 -0.249 3.717 3.960 0.010 0.000 0.220 1104 G C 0.507 175.434 174.900 0.045 0.000 0.990 1104 G CA 0.296 45.429 45.100 0.055 0.000 0.646 1104 G HN 0.151 nan 8.290 nan 0.000 0.517 1105 L N 0.154 121.419 121.223 0.070 0.000 2.131 1105 L HA 0.298 4.644 4.340 0.010 0.000 0.206 1105 L C 1.581 178.447 176.870 -0.005 0.000 1.087 1105 L CA 1.704 56.546 54.840 0.003 0.000 0.767 1105 L CB -0.059 41.968 42.059 -0.054 0.000 0.917 1105 L HN 0.506 nan 8.230 nan 0.000 0.441 1106 V N -4.525 115.431 119.914 0.070 0.000 3.040 1106 V HA 0.913 5.039 4.120 0.010 0.000 0.312 1106 V C 0.095 176.228 176.094 0.065 0.000 1.115 1106 V CA -0.143 62.194 62.300 0.061 0.000 0.998 1106 V CB 1.406 33.301 31.823 0.120 0.000 1.042 1106 V HN 0.206 nan 8.190 nan 0.000 0.433 1107 G N 1.370 110.197 108.800 0.044 0.000 2.247 1107 G HA2 0.018 3.984 3.960 0.010 0.000 0.111 1107 G HA3 0.018 3.984 3.960 0.010 0.000 0.111 1107 G C -0.262 174.651 174.900 0.021 0.000 1.045 1107 G CA -0.137 44.986 45.100 0.038 0.000 0.715 1107 G HN 0.853 nan 8.290 nan 0.000 0.485 1112 P HA 0.297 nan 4.420 nan 0.000 0.272 1112 P C -2.553 174.773 177.300 0.043 0.000 1.230 1112 P CA -1.152 61.960 63.100 0.020 0.000 0.788 1112 P CB 0.218 31.927 31.700 0.015 0.000 0.949 1113 P HA -0.038 nan 4.420 nan 0.000 0.265 1113 P C 0.002 177.377 177.300 0.125 0.000 1.187 1113 P CA 0.236 63.406 63.100 0.117 0.000 0.766 1113 P CB 0.287 32.050 31.700 0.105 0.000 0.820 1114 V N 4.740 124.774 119.914 0.200 0.000 2.843 1114 V HA 0.156 4.282 4.120 0.010 0.000 0.305 1114 V C 1.174 177.376 176.094 0.181 0.000 1.065 1114 V CA 0.376 62.793 62.300 0.195 0.000 1.116 1114 V CB -0.315 31.679 31.823 0.284 0.000 0.968 1114 V HN 0.622 nan 8.190 nan 0.000 0.487 1115 R N 2.619 123.205 120.500 0.144 0.000 2.710 1115 R HA 0.689 5.035 4.340 0.010 0.000 0.270 1115 R C -1.433 174.967 176.300 0.167 0.000 1.021 1115 R CA -0.613 55.536 56.100 0.082 0.000 0.889 1115 R CB 2.304 32.614 30.300 0.018 0.000 1.243 1115 R HN 0.655 nan 8.270 nan 0.000 0.464 1116 F N -1.493 118.532 119.950 0.125 0.000 2.650 1116 F HA 0.700 5.231 4.527 0.007 0.000 0.320 1116 F C -1.000 174.866 175.800 0.110 0.000 1.091 1116 F CA -1.384 56.691 58.000 0.126 0.000 0.962 1116 F CB 1.366 40.493 39.000 0.212 0.000 1.363 1116 F HN 0.193 nan 8.300 nan 0.000 0.482 1117 R N 0.665 121.483 120.500 0.529 0.000 2.711 1117 R HA 0.710 5.055 4.340 0.010 0.000 0.284 1117 R C -1.725 174.862 176.300 0.478 0.000 0.968 1117 R CA -0.868 55.450 56.100 0.362 0.000 0.924 1117 R CB 1.843 32.264 30.300 0.202 0.000 1.162 1117 R HN 0.929 nan 8.270 nan 0.000 0.465 1118 C N 1.338 120.860 119.300 0.370 0.000 2.482 1118 C HA 0.796 5.262 4.460 0.010 0.000 0.317 1118 C C -0.101 175.020 174.990 0.218 0.000 1.197 1118 C CA -0.227 58.981 59.018 0.316 0.000 1.432 1118 C CB 0.870 28.840 27.740 0.384 0.000 2.062 1118 C HN 0.970 nan 8.230 nan 0.000 0.471 1119 G N 5.496 114.428 108.800 0.220 0.000 2.513 1119 G HA2 0.772 4.738 3.960 0.010 0.000 0.317 1119 G HA3 0.772 4.738 3.960 0.010 0.000 0.317 1119 G C -1.356 173.673 174.900 0.215 0.000 1.277 1119 G CA -0.411 44.805 45.100 0.193 0.000 0.955 1119 G HN 0.839 nan 8.290 nan 0.000 0.484 1120 I N 1.381 122.057 120.570 0.177 0.000 2.534 1120 I HA 0.385 4.561 4.170 0.010 0.000 0.288 1120 I C -0.923 175.325 176.117 0.219 0.000 1.077 1120 I CA -0.870 60.533 61.300 0.172 0.000 1.051 1120 I CB 2.618 40.679 38.000 0.102 0.000 1.234 1120 I HN 0.603 nan 8.210 nan 0.000 0.425 1121 H N 4.717 123.849 119.070 0.103 0.000 2.928 1121 H HA 0.533 5.095 4.556 0.010 0.000 0.371 1121 H C -1.560 173.820 175.328 0.086 0.000 1.186 1121 H CA -0.554 55.547 56.048 0.088 0.000 1.134 1121 H CB 2.268 32.087 29.762 0.094 0.000 1.824 1121 H HN 0.607 nan 8.280 nan 0.000 0.554 1122 Q N 2.733 122.138 119.800 -0.659 0.000 2.356 1122 Q HA 0.645 4.991 4.340 0.010 0.000 0.270 1122 Q C -1.262 174.357 176.000 -0.635 0.000 1.058 1122 Q CA -0.446 55.095 55.803 -0.436 0.000 0.802 1122 Q CB 1.891 30.556 28.738 -0.121 0.000 1.303 1122 Q HN 1.030 nan 8.270 nan 0.000 0.444 1123 G N 2.177 110.797 108.800 -0.299 0.000 2.322 1123 G HA2 0.246 4.212 3.960 0.010 0.000 0.295 1123 G HA3 0.246 4.212 3.960 0.010 0.000 0.295 1123 G C -1.262 173.613 174.900 -0.041 0.000 1.369 1123 G CA -0.994 44.018 45.100 -0.146 0.000 0.821 1123 G HN 0.461 nan 8.290 nan 0.000 0.536 1124 M N 0.456 120.059 119.600 0.006 0.000 2.245 1124 M HA 0.599 5.084 4.480 0.010 0.000 0.344 1124 M C 0.519 176.835 176.300 0.027 0.000 1.170 1124 M CA 0.030 55.342 55.300 0.021 0.000 1.135 1124 M CB 0.379 32.998 32.600 0.031 0.000 1.574 1124 M HN 1.494 nan 8.290 nan 0.000 0.452 1125 A N 2.618 125.452 122.820 0.024 0.000 2.594 1125 A HA 0.620 4.946 4.320 0.010 0.000 0.296 1125 A C -1.198 176.408 177.584 0.036 0.000 1.061 1125 A CA -0.779 51.270 52.037 0.020 0.000 0.689 1125 A CB 1.147 20.148 19.000 0.002 0.000 1.280 1125 A HN 0.476 nan 8.150 nan 0.000 0.406 1126 V N 1.957 121.906 119.914 0.058 0.000 2.427 1126 V HA 0.373 4.499 4.120 0.010 0.000 0.268 1126 V C 0.004 176.208 176.094 0.184 0.000 1.046 1126 V CA -0.198 62.187 62.300 0.140 0.000 0.970 1126 V CB 0.759 32.726 31.823 0.240 0.000 1.001 1126 V HN 0.599 nan 8.190 nan 0.000 0.476 1127 V N 4.887 124.877 119.914 0.126 0.000 2.483 1127 V HA 1.016 5.142 4.120 0.010 0.000 0.295 1127 V C 0.660 176.791 176.094 0.063 0.000 1.035 1127 V CA 0.598 62.929 62.300 0.052 0.000 0.896 1127 V CB 1.021 32.837 31.823 -0.011 0.000 0.986 1127 V HN 1.177 nan 8.190 nan 0.000 0.447 1128 G N 3.210 111.969 108.800 -0.068 0.000 2.332 1128 G HA2 0.092 4.058 3.960 0.010 0.000 0.265 1128 G HA3 0.092 4.058 3.960 0.010 0.000 0.265 1128 G C -1.427 173.498 174.900 0.041 0.000 1.329 1128 G CA -1.060 44.067 45.100 0.045 0.000 0.949 1128 G HN 0.599 nan 8.290 nan 0.000 0.476 1129 L N 0.937 122.164 121.223 0.006 0.000 2.369 1129 L HA 0.522 4.868 4.340 0.010 0.000 0.279 1129 L C -0.652 176.061 176.870 -0.261 0.000 1.108 1129 L CA -0.066 54.769 54.840 -0.009 0.000 0.852 1129 L CB -0.136 41.920 42.059 -0.004 0.000 1.169 1129 L HN 0.358 nan 8.230 nan 0.000 0.452 1130 F N 2.091 122.043 119.950 0.002 0.000 2.561 1130 F HA 0.826 5.361 4.527 0.013 0.000 0.321 1130 F C 0.735 176.535 175.800 0.001 0.000 1.065 1130 F CA -0.154 57.840 58.000 -0.009 0.000 0.934 1130 F CB 2.125 41.105 39.000 -0.032 0.000 1.215 1130 F HN 0.537 nan 8.300 nan 0.000 0.471 1131 G N 0.500 109.410 108.800 0.183 0.000 2.371 1131 G HA2 0.216 4.182 3.960 0.010 0.000 0.663 1131 G HA3 0.216 4.182 3.960 0.010 0.000 0.663 1131 G C -1.069 173.866 174.900 0.059 0.000 1.311 1131 G CA -0.781 44.383 45.100 0.107 0.000 0.985 1131 G HN 1.005 nan 8.290 nan 0.000 0.566 1132 S N -0.690 115.037 115.700 0.044 0.000 2.576 1132 S HA 0.422 4.898 4.470 0.010 0.000 0.276 1132 S C 0.479 175.090 174.600 0.018 0.000 1.339 1132 S CA 0.070 58.286 58.200 0.028 0.000 1.039 1132 S CB 1.184 64.399 63.200 0.025 0.000 0.902 1132 S HN 0.742 nan 8.310 nan 0.000 0.516 1133 Q N 2.387 122.193 119.800 0.009 0.000 2.580 1133 Q HA 0.119 4.465 4.340 0.010 0.000 0.232 1133 Q C 0.777 176.780 176.000 0.005 0.000 1.326 1133 Q CA 0.437 56.241 55.803 0.002 0.000 0.887 1133 Q CB -0.618 28.119 28.738 -0.003 0.000 1.617 1133 Q HN 1.009 nan 8.270 nan 0.000 0.554 1134 E N -0.478 119.727 120.200 0.008 0.000 1.943 1134 E HA -0.056 4.300 4.350 0.010 0.000 0.266 1134 E C -0.111 176.498 176.600 0.014 0.000 1.062 1134 E CA -0.525 55.881 56.400 0.009 0.000 1.899 1134 E CB -0.229 29.477 29.700 0.010 0.000 3.398 1134 E HN 0.121 nan 8.360 nan 0.000 1.027 1135 R N 2.724 123.235 120.500 0.019 0.000 2.215 1135 R HA 0.620 4.966 4.340 0.010 0.000 0.336 1135 R C -1.528 174.793 176.300 0.035 0.000 0.996 1135 R CA 0.201 56.316 56.100 0.025 0.000 0.847 1135 R CB 1.050 31.365 30.300 0.025 0.000 1.127 1135 R HN 0.382 nan 8.270 nan 0.000 0.465 1136 S N 2.385 118.109 115.700 0.040 0.000 2.542 1136 S HA 0.542 5.018 4.470 0.010 0.000 0.276 1136 S C -1.489 173.153 174.600 0.070 0.000 1.148 1136 S CA -1.118 57.117 58.200 0.059 0.000 0.886 1136 S CB 1.712 64.940 63.200 0.047 0.000 1.109 1136 S HN 0.496 nan 8.310 nan 0.000 0.458 1137 D N 0.841 121.300 120.400 0.099 0.000 2.423 1137 D HA 0.415 5.061 4.640 0.010 0.000 0.235 1137 D C -1.213 175.198 176.300 0.185 0.000 1.011 1137 D CA -0.441 53.629 54.000 0.116 0.000 0.963 1137 D CB 1.711 42.557 40.800 0.078 0.000 1.349 1137 D HN 0.491 nan 8.370 nan 0.000 0.508 1138 F N 1.391 121.360 119.950 0.032 0.000 2.467 1138 F HA 0.347 4.880 4.527 0.011 0.000 0.362 1138 F C 0.277 176.112 175.800 0.058 0.000 1.090 1138 F CA 0.654 58.684 58.000 0.049 0.000 1.202 1138 F CB 0.777 39.774 39.000 -0.006 0.000 1.113 1138 F HN 0.133 nan 8.300 nan 0.000 0.541 1139 T N 3.827 118.116 114.554 -0.442 0.000 2.693 1139 T HA 0.746 5.101 4.350 0.010 0.000 0.304 1139 T C -1.790 172.674 174.700 -0.393 0.000 1.471 1139 T CA -0.235 61.629 62.100 -0.394 0.000 0.993 1139 T CB 0.768 69.529 68.868 -0.179 0.000 1.554 1139 T HN 0.924 nan 8.240 nan 0.000 0.496 1140 A N 1.595 124.223 122.820 -0.320 0.000 2.355 1140 A HA 0.845 5.171 4.320 0.010 0.000 0.324 1140 A C -1.229 176.182 177.584 -0.287 0.000 1.117 1140 A CA -0.624 51.267 52.037 -0.243 0.000 0.785 1140 A CB 0.888 19.784 19.000 -0.173 0.000 1.254 1140 A HN 0.636 nan 8.150 nan 0.000 0.453 1141 I N 0.668 121.076 120.570 -0.270 0.000 2.647 1141 I HA 0.821 4.997 4.170 0.010 0.000 0.295 1141 I C 0.456 176.508 176.117 -0.109 0.000 1.078 1141 I CA 0.171 61.304 61.300 -0.280 0.000 1.048 1141 I CB 1.151 38.836 38.000 -0.525 0.000 1.239 1141 I HN 1.281 nan 8.210 nan 0.000 0.421 1142 G N 6.868 115.628 108.800 -0.068 0.000 2.339 1142 G HA2 0.082 4.047 3.960 0.010 0.000 0.381 1142 G HA3 0.082 4.047 3.960 0.010 0.000 0.381 1142 G C -2.706 172.205 174.900 0.019 0.000 1.400 1142 G CA -0.542 44.550 45.100 -0.012 0.000 1.002 1142 G HN 0.337 nan 8.290 nan 0.000 0.633 1143 P HA -0.038 nan 4.420 nan 0.000 0.221 1143 P C 1.643 178.999 177.300 0.092 0.000 1.145 1143 P CA 1.733 64.860 63.100 0.045 0.000 0.795 1143 P CB 0.117 31.841 31.700 0.039 0.000 0.775 1144 S N -0.273 115.512 115.700 0.142 0.000 2.402 1144 S HA -0.052 4.424 4.470 0.010 0.000 0.229 1144 S C 2.063 176.844 174.600 0.301 0.000 1.021 1144 S CA 0.924 59.301 58.200 0.295 0.000 0.974 1144 S CB -0.843 62.470 63.200 0.187 0.000 0.800 1144 S HN 0.028 nan 8.310 nan 0.000 0.484 1145 V N 3.097 123.116 119.914 0.174 0.000 2.453 1145 V HA -0.113 4.013 4.120 0.010 0.000 0.247 1145 V C 1.952 178.176 176.094 0.216 0.000 1.048 1145 V CA 1.295 63.721 62.300 0.209 0.000 1.049 1145 V CB -0.766 31.136 31.823 0.132 0.000 0.672 1145 V HN 0.429 nan 8.190 nan 0.000 0.457 1146 N N 0.723 119.482 118.700 0.098 0.000 2.120 1146 N HA -0.113 4.633 4.740 0.010 0.000 0.188 1146 N C 1.793 177.302 175.510 -0.002 0.000 1.024 1146 N CA 1.579 54.639 53.050 0.017 0.000 0.852 1146 N CB -0.439 38.044 38.487 -0.007 0.000 1.003 1146 N HN 0.422 nan 8.380 nan 0.000 0.424 1147 I N 1.296 121.874 120.570 0.014 0.000 2.163 1147 I HA -0.280 3.896 4.170 0.010 0.000 0.243 1147 I C 2.375 178.494 176.117 0.004 0.000 1.085 1147 I CA 1.251 62.511 61.300 -0.067 0.000 1.347 1147 I CB -0.398 37.431 38.000 -0.285 0.000 1.044 1147 I HN 0.093 nan 8.210 nan 0.000 0.408 1148 A N 0.773 123.692 122.820 0.165 0.000 1.883 1148 A HA -0.217 4.109 4.320 0.010 0.000 0.217 1148 A C 2.561 180.264 177.584 0.198 0.000 1.186 1148 A CA 2.088 54.305 52.037 0.299 0.000 0.624 1148 A CB -0.957 18.336 19.000 0.487 0.000 0.822 1148 A HN 0.452 nan 8.150 nan 0.000 0.444 1149 A N -0.018 122.746 122.820 -0.093 0.000 1.883 1149 A HA -0.188 4.137 4.320 0.010 0.000 0.217 1149 A C 2.202 179.612 177.584 -0.291 0.000 1.186 1149 A CA 1.554 53.174 52.037 -0.695 0.000 0.624 1149 A CB -0.480 17.992 19.000 -0.881 0.000 0.822 1149 A HN 0.543 nan 8.150 nan 0.000 0.444 1150 R N -0.518 119.891 120.500 -0.153 0.000 2.189 1150 R HA 0.107 4.453 4.340 0.010 0.000 0.218 1150 R C 1.904 178.179 176.300 -0.041 0.000 1.074 1150 R CA 0.739 56.785 56.100 -0.091 0.000 0.991 1150 R CB -0.585 29.674 30.300 -0.069 0.000 0.883 1150 R HN 0.507 nan 8.270 nan 0.000 0.457 1151 L N 1.223 122.438 121.223 -0.014 0.000 2.093 1151 L HA -0.160 4.186 4.340 0.010 0.000 0.208 1151 L C 2.947 179.845 176.870 0.045 0.000 1.085 1151 L CA 1.167 56.020 54.840 0.022 0.000 0.755 1151 L CB -0.393 41.698 42.059 0.053 0.000 0.904 1151 L HN 0.197 nan 8.230 nan 0.000 0.435 1152 Q N 1.171 121.004 119.800 0.055 0.000 2.046 1152 Q HA -0.246 4.100 4.340 0.010 0.000 0.200 1152 Q C 1.802 177.835 176.000 0.054 0.000 0.975 1152 Q CA 2.213 58.068 55.803 0.088 0.000 0.836 1152 Q CB -0.091 28.715 28.738 0.115 0.000 0.896 1152 Q HN 0.755 nan 8.270 nan 0.000 0.428 1153 E N -0.786 119.415 120.200 0.002 0.000 2.347 1153 E HA -0.009 4.347 4.350 0.010 0.000 0.196 1153 E C 1.508 178.116 176.600 0.012 0.000 1.008 1153 E CA 0.799 57.201 56.400 0.003 0.000 0.852 1153 E CB -0.094 29.588 29.700 -0.031 0.000 0.783 1153 E HN 0.326 nan 8.360 nan 0.000 0.505 1154 A N 1.115 123.942 122.820 0.012 0.000 2.132 1154 A HA 0.058 4.384 4.320 0.010 0.000 0.213 1154 A C 1.485 179.083 177.584 0.024 0.000 1.154 1154 A CA 0.590 52.635 52.037 0.014 0.000 0.753 1154 A CB 0.009 19.014 19.000 0.009 0.000 0.826 1154 A HN 0.248 nan 8.150 nan 0.000 0.469 1155 T N 0.214 114.790 114.554 0.037 0.000 2.882 1155 T HA 0.527 4.883 4.350 0.010 0.000 0.287 1155 T C 0.447 175.171 174.700 0.040 0.000 1.014 1155 T CA 0.063 62.187 62.100 0.041 0.000 1.049 1155 T CB 0.638 69.541 68.868 0.059 0.000 1.001 1155 T HN 0.528 nan 8.240 nan 0.000 0.525 1156 A N 4.685 127.522 122.820 0.029 0.000 2.346 1156 A HA 0.563 4.888 4.320 0.010 0.000 0.252 1156 A C -2.184 175.412 177.584 0.022 0.000 1.089 1156 A CA -1.385 50.665 52.037 0.022 0.000 0.797 1156 A CB -0.315 18.692 19.000 0.011 0.000 1.047 1156 A HN 0.716 nan 8.150 nan 0.000 0.494 1157 P HA -0.014 nan 4.420 nan 0.000 0.266 1157 P C -0.291 176.983 177.300 -0.043 0.000 1.195 1157 P CA 0.343 63.445 63.100 0.004 0.000 0.768 1157 P CB 0.047 31.752 31.700 0.008 0.000 0.838 1158 N N -0.986 117.645 118.700 -0.115 0.000 2.725 1158 N HA -0.144 4.602 4.740 0.010 0.000 0.249 1158 N C -0.356 175.059 175.510 -0.159 0.000 1.103 1158 N CA 0.548 53.449 53.050 -0.248 0.000 0.707 1158 N CB -0.947 37.419 38.487 -0.201 0.000 1.043 1158 N HN 0.671 nan 8.380 nan 0.000 0.553 1159 S N -0.399 115.262 115.700 -0.065 0.000 2.634 1159 S HA 0.803 5.279 4.470 0.010 0.000 0.296 1159 S C -0.364 174.271 174.600 0.058 0.000 1.104 1159 S CA -0.922 57.273 58.200 -0.009 0.000 0.920 1159 S CB 2.491 65.695 63.200 0.005 0.000 1.111 1159 S HN 0.207 nan 8.310 nan 0.000 0.493 1160 I N 1.645 122.254 120.570 0.065 0.000 2.362 1160 I HA 0.422 4.597 4.170 0.010 0.000 0.289 1160 I C -0.523 175.637 176.117 0.072 0.000 0.994 1160 I CA -0.443 60.916 61.300 0.100 0.000 1.158 1160 I CB 1.668 39.724 38.000 0.093 0.000 1.315 1160 I HN 0.606 nan 8.210 nan 0.000 0.451 1161 M N 8.430 128.079 119.600 0.083 0.000 2.311 1161 M HA 0.682 5.168 4.480 0.010 0.000 0.325 1161 M C -1.197 175.145 176.300 0.071 0.000 1.061 1161 M CA -0.595 54.742 55.300 0.060 0.000 0.957 1161 M CB 1.918 34.550 32.600 0.053 0.000 1.646 1161 M HN 0.488 nan 8.290 nan 0.000 0.434 1162 V N 1.422 121.368 119.914 0.054 0.000 3.141 1162 V HA 0.866 4.992 4.120 0.010 0.000 0.312 1162 V C -0.308 175.819 176.094 0.056 0.000 1.157 1162 V CA -0.506 61.838 62.300 0.073 0.000 1.041 1162 V CB 1.570 33.435 31.823 0.070 0.000 1.071 1162 V HN 0.959 nan 8.190 nan 0.000 0.441 1163 S N 1.150 116.911 115.700 0.102 0.000 2.713 1163 S HA 0.734 5.210 4.470 0.010 0.000 0.277 1163 S C 1.326 175.961 174.600 0.059 0.000 1.168 1163 S CA -0.015 58.233 58.200 0.080 0.000 0.994 1163 S CB 1.203 64.509 63.200 0.176 0.000 1.054 1163 S HN 1.975 nan 8.310 nan 0.000 0.555 1164 A N 0.387 123.224 122.820 0.028 0.000 1.930 1164 A HA -0.037 4.289 4.320 0.010 0.000 0.217 1164 A C 2.114 179.694 177.584 -0.008 0.000 1.175 1164 A CA 1.825 53.856 52.037 -0.011 0.000 0.627 1164 A CB -1.030 17.954 19.000 -0.027 0.000 0.815 1164 A HN 0.869 nan 8.150 nan 0.000 0.443 1165 M N -0.249 119.385 119.600 0.056 0.000 2.159 1165 M HA -0.078 4.408 4.480 0.010 0.000 0.263 1165 M C 1.789 178.099 176.300 0.016 0.000 1.063 1165 M CA 1.720 57.037 55.300 0.028 0.000 1.110 1165 M CB -0.402 32.249 32.600 0.085 0.000 1.374 1165 M HN 0.118 nan 8.290 nan 0.000 0.411 1166 V N 0.057 120.017 119.914 0.077 0.000 2.302 1166 V HA -0.109 4.017 4.120 0.010 0.000 0.243 1166 V C 2.529 178.660 176.094 0.061 0.000 1.036 1166 V CA 1.566 63.932 62.300 0.109 0.000 1.020 1166 V CB -1.575 30.313 31.823 0.108 0.000 0.657 1166 V HN 0.594 nan 8.190 nan 0.000 0.453 1167 A N 0.884 123.711 122.820 0.011 0.000 1.986 1167 A HA -0.332 3.994 4.320 0.010 0.000 0.220 1167 A C 2.214 179.753 177.584 -0.074 0.000 1.171 1167 A CA 2.180 54.206 52.037 -0.018 0.000 0.640 1167 A CB -0.662 18.320 19.000 -0.031 0.000 0.811 1167 A HN 0.804 nan 8.150 nan 0.000 0.451 1168 Q N -1.870 117.821 119.800 -0.182 0.000 2.297 1168 Q HA -0.192 4.154 4.340 0.010 0.000 0.208 1168 Q C 1.229 177.016 176.000 -0.355 0.000 0.981 1168 Q CA 1.948 57.563 55.803 -0.314 0.000 0.876 1168 Q CB -0.601 27.850 28.738 -0.480 0.000 0.921 1168 Q HN 0.793 nan 8.270 nan 0.000 0.446 1169 Y N 0.150 120.444 120.300 -0.011 0.000 2.457 1169 Y HA 0.291 4.846 4.550 0.009 0.000 0.263 1169 Y C 0.216 176.106 175.900 -0.018 0.000 1.164 1169 Y CA -0.870 57.221 58.100 -0.015 0.000 1.274 1169 Y CB 1.144 39.592 38.460 -0.021 0.000 1.097 1169 Y HN -0.081 nan 8.280 nan 0.000 0.523 1170 V N 1.734 121.695 119.914 0.078 0.000 2.539 1170 V HA 0.246 4.372 4.120 0.010 0.000 0.292 1170 V C -2.197 173.909 176.094 0.020 0.000 1.045 1170 V CA -2.467 59.861 62.300 0.045 0.000 0.945 1170 V CB 1.298 33.137 31.823 0.026 0.000 0.993 1170 V HN -0.061 nan 8.190 nan 0.000 0.464 1171 P HA 0.074 nan 4.420 nan 0.000 0.267 1171 P C 0.508 177.808 177.300 -0.000 0.000 1.209 1171 P CA 0.166 63.271 63.100 0.008 0.000 0.763 1171 P CB 0.477 32.182 31.700 0.008 0.000 0.816 1172 D N 3.821 124.217 120.400 -0.006 0.000 2.157 1172 D HA -0.268 4.378 4.640 0.010 0.000 0.191 1172 D C 1.486 177.780 176.300 -0.009 0.000 1.004 1172 D CA 1.575 55.568 54.000 -0.011 0.000 0.854 1172 D CB 0.066 40.858 40.800 -0.012 0.000 0.936 1172 D HN 0.472 nan 8.370 nan 0.000 0.446 1173 E N 0.350 120.547 120.200 -0.006 0.000 2.472 1173 E HA -0.179 4.177 4.350 0.010 0.000 0.200 1173 E C 0.977 177.574 176.600 -0.004 0.000 1.046 1173 E CA 0.774 57.172 56.400 -0.005 0.000 0.871 1173 E CB -0.407 29.291 29.700 -0.003 0.000 0.806 1173 E HN 0.581 nan 8.360 nan 0.000 0.533 1174 E N 0.632 120.830 120.200 -0.003 0.000 2.474 1174 E HA 0.123 4.479 4.350 0.010 0.000 0.195 1174 E C 0.116 176.715 176.600 -0.003 0.000 1.039 1174 E CA -0.251 56.148 56.400 -0.002 0.000 0.881 1174 E CB 0.418 30.119 29.700 0.002 0.000 0.970 1174 E HN 0.182 nan 8.360 nan 0.000 0.486 1175 I N 1.976 122.542 120.570 -0.008 0.000 2.322 1175 I HA 0.084 4.260 4.170 0.010 0.000 0.292 1175 I C 1.266 177.376 176.117 -0.012 0.000 1.060 1175 I CA 0.189 61.482 61.300 -0.012 0.000 1.309 1175 I CB 0.423 38.411 38.000 -0.020 0.000 1.415 1175 I HN 0.070 nan 8.210 nan 0.000 0.492 1176 I N 4.532 125.096 120.570 -0.009 0.000 2.703 1176 I HA -0.007 4.169 4.170 0.010 0.000 0.259 1176 I C 0.989 177.099 176.117 -0.011 0.000 1.151 1176 I CA 0.698 61.993 61.300 -0.008 0.000 1.470 1176 I CB 0.187 38.184 38.000 -0.005 0.000 1.112 1176 I HN 0.531 nan 8.210 nan 0.000 0.437 1177 K N 0.856 121.247 120.400 -0.016 0.000 2.543 1177 K HA 0.421 4.747 4.320 0.010 0.000 0.255 1177 K C -0.918 175.659 176.600 -0.038 0.000 0.934 1177 K CA -0.668 55.607 56.287 -0.021 0.000 0.810 1177 K CB 2.072 34.564 32.500 -0.014 0.000 1.315 1177 K HN -0.169 nan 8.250 nan 0.000 0.433 1178 R N 3.197 123.666 120.500 -0.052 0.000 2.388 1178 R HA 0.271 4.617 4.340 0.010 0.000 0.314 1178 R C -1.589 174.645 176.300 -0.110 0.000 0.959 1178 R CA -0.349 55.695 56.100 -0.093 0.000 0.851 1178 R CB 1.359 31.604 30.300 -0.092 0.000 1.168 1178 R HN 0.819 nan 8.270 nan 0.000 0.472 1179 E N 4.223 124.336 120.200 -0.144 0.000 2.372 1179 E HA 0.198 4.554 4.350 0.010 0.000 0.279 1179 E C -1.522 174.986 176.600 -0.153 0.000 0.946 1179 E CA -0.718 55.615 56.400 -0.112 0.000 0.769 1179 E CB 1.141 30.827 29.700 -0.022 0.000 1.230 1179 E HN 0.321 nan 8.360 nan 0.000 0.442 1180 F N 3.308 123.256 119.950 -0.003 0.000 2.438 1180 F HA 0.368 4.900 4.527 0.008 0.000 0.356 1180 F C -0.016 175.780 175.800 -0.006 0.000 1.099 1180 F CA 0.134 58.130 58.000 -0.006 0.000 1.185 1180 F CB 0.544 39.540 39.000 -0.006 0.000 1.115 1180 F HN 0.247 nan 8.300 nan 0.000 0.526 1181 L N 2.475 123.800 121.223 0.171 0.000 2.371 1181 L HA 0.404 4.750 4.340 0.010 0.000 0.262 1181 L C -0.310 176.607 176.870 0.078 0.000 1.006 1181 L CA -1.087 53.810 54.840 0.095 0.000 0.818 1181 L CB 2.263 44.350 42.059 0.047 0.000 1.354 1181 L HN 0.450 nan 8.230 nan 0.000 0.415 1182 E N 2.521 122.750 120.200 0.048 0.000 2.223 1182 E HA 0.342 4.698 4.350 0.010 0.000 0.282 1182 E C -1.477 175.132 176.600 0.015 0.000 1.046 1182 E CA -0.400 56.017 56.400 0.028 0.000 0.857 1182 E CB 0.803 30.513 29.700 0.016 0.000 1.055 1182 E HN 0.416 nan 8.360 nan 0.000 0.409 1183 L N 5.153 126.380 121.223 0.007 0.000 2.287 1183 L HA 0.293 4.639 4.340 0.010 0.000 0.287 1183 L C 0.444 177.305 176.870 -0.015 0.000 1.022 1183 L CA -1.004 53.830 54.840 -0.009 0.000 0.814 1183 L CB 1.429 43.476 42.059 -0.020 0.000 1.217 1183 L HN 0.467 nan 8.230 nan 0.000 0.420 1184 K N 2.421 122.809 120.400 -0.020 0.000 2.473 1184 K HA -0.000 4.325 4.320 0.010 0.000 0.277 1184 K C 0.978 177.563 176.600 -0.025 0.000 1.052 1184 K CA 1.296 57.570 56.287 -0.022 0.000 1.114 1184 K CB 0.237 32.721 32.500 -0.026 0.000 0.869 1184 K HN 0.918 nan 8.250 nan 0.000 0.481 1185 G N 3.812 112.600 108.800 -0.019 0.000 2.213 1185 G HA2 -0.196 3.770 3.960 0.010 0.000 0.236 1185 G HA3 -0.196 3.770 3.960 0.010 0.000 0.236 1185 G C 0.083 174.974 174.900 -0.016 0.000 0.991 1185 G CA 0.019 45.107 45.100 -0.019 0.000 0.629 1185 G HN 0.512 nan 8.290 nan 0.000 0.517 1186 I N 2.316 122.877 120.570 -0.015 0.000 2.330 1186 I HA 0.326 4.502 4.170 0.010 0.000 0.289 1186 I C 0.638 176.751 176.117 -0.007 0.000 1.001 1186 I CA -1.018 60.276 61.300 -0.011 0.000 1.193 1186 I CB 1.149 39.141 38.000 -0.014 0.000 1.345 1186 I HN -0.060 nan 8.210 nan 0.000 0.461 1187 D N 4.270 124.666 120.400 -0.006 0.000 2.144 1187 D HA -0.131 4.514 4.640 0.010 0.000 0.199 1187 D C 0.261 176.556 176.300 -0.008 0.000 0.984 1187 D CA 1.531 55.526 54.000 -0.008 0.000 0.834 1187 D CB 0.453 41.248 40.800 -0.008 0.000 0.955 1187 D HN 0.555 nan 8.370 nan 0.000 0.465 1188 E N 0.847 121.045 120.200 -0.004 0.000 2.216 1188 E HA 0.332 4.688 4.350 0.010 0.000 0.279 1188 E C -2.347 174.263 176.600 0.017 0.000 0.997 1188 E CA -2.014 54.383 56.400 -0.004 0.000 0.817 1188 E CB 0.927 30.626 29.700 -0.001 0.000 1.096 1188 E HN -0.059 nan 8.360 nan 0.000 0.393 1189 P HA 0.000 nan 4.420 nan 0.000 0.267 1189 P C -0.930 176.484 177.300 0.190 0.000 1.200 1189 P CA -0.049 63.097 63.100 0.078 0.000 0.772 1189 P CB 0.543 32.259 31.700 0.025 0.000 0.855 1190 V N 3.704 123.739 119.914 0.201 0.000 2.581 1190 V HA 0.335 4.461 4.120 0.010 0.000 0.303 1190 V C 0.210 176.369 176.094 0.108 0.000 1.041 1190 V CA -0.819 61.582 62.300 0.169 0.000 0.907 1190 V CB 1.648 33.494 31.823 0.038 0.000 0.994 1190 V HN 0.507 nan 8.190 nan 0.000 0.442 1191 M N 5.372 124.950 119.600 -0.037 0.000 2.292 1191 M HA 0.329 4.815 4.480 0.010 0.000 0.342 1191 M C 0.175 176.360 176.300 -0.191 0.000 1.538 1191 M CA 0.392 55.468 55.300 -0.373 0.000 1.163 1191 M CB 0.132 32.513 32.600 -0.365 0.000 1.823 1191 M HN 0.937 nan 8.290 nan 0.000 0.462 1192 T N 2.122 116.567 114.554 -0.182 0.000 2.932 1192 T HA 0.807 5.163 4.350 0.010 0.000 0.289 1192 T C -0.883 173.763 174.700 -0.091 0.000 1.039 1192 T CA -0.891 61.154 62.100 -0.092 0.000 1.024 1192 T CB 1.248 70.088 68.868 -0.047 0.000 1.090 1192 T HN 0.705 nan 8.240 nan 0.000 0.496 1193 C N 2.437 121.709 119.300 -0.047 0.000 2.432 1193 C HA 0.582 5.048 4.460 0.010 0.000 0.334 1193 C C 0.082 175.065 174.990 -0.011 0.000 1.155 1193 C CA -0.871 58.124 59.018 -0.038 0.000 1.335 1193 C CB 0.681 28.399 27.740 -0.037 0.000 1.964 1193 C HN 0.891 nan 8.230 nan 0.000 0.444 1194 V N 5.569 125.478 119.914 -0.010 0.000 2.555 1194 V HA 0.322 4.448 4.120 0.010 0.000 0.286 1194 V C 0.250 176.347 176.094 0.005 0.000 1.044 1194 V CA 0.076 62.379 62.300 0.004 0.000 1.026 1194 V CB 0.661 32.486 31.823 0.002 0.000 0.981 1194 V HN 0.605 nan 8.190 nan 0.000 0.480 1195 I N 3.985 124.564 120.570 0.015 0.000 2.437 1195 I HA 0.250 4.425 4.170 0.010 0.000 0.298 1195 I C 0.609 176.733 176.117 0.012 0.000 0.984 1195 I CA -0.455 60.853 61.300 0.013 0.000 1.214 1195 I CB 1.259 39.272 38.000 0.022 0.000 1.365 1195 I HN 0.724 nan 8.210 nan 0.000 0.469 1196 N N 8.281 126.985 118.700 0.007 0.000 2.411 1196 N HA 0.019 4.765 4.740 0.010 0.000 0.265 1196 N C -1.561 173.954 175.510 0.007 0.000 1.266 1196 N CA -0.880 52.172 53.050 0.004 0.000 0.889 1196 N CB 1.264 39.752 38.487 0.001 0.000 1.069 1196 N HN 0.356 nan 8.380 nan 0.000 0.476 1197 P HA -0.096 nan 4.420 nan 0.000 0.221 1197 P C 0.106 177.410 177.300 0.007 0.000 1.150 1197 P CA 1.005 64.110 63.100 0.008 0.000 0.800 1197 P CB 0.423 32.119 31.700 -0.007 0.000 0.787 1198 N N -0.325 118.377 118.700 0.002 0.000 1.972 1198 N HA 0.248 4.994 4.740 0.010 0.000 0.237 1198 N C 0.860 176.371 175.510 0.002 0.000 1.170 1198 N CA 0.504 53.555 53.050 0.001 0.000 0.986 1198 N CB -0.303 38.183 38.487 -0.002 0.000 1.289 1198 N HN 0.072 nan 8.380 nan 0.000 0.449 1199 M N 0.000 119.600 119.600 -0.000 0.000 2.572 1199 M HA 0.000 4.486 4.480 0.010 0.000 0.227 1199 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1199 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1199 M HN 0.000 nan 8.290 nan 0.000 0.411