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 1wc3_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 VINPNML 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 0.000 176.336 176.300 0.060 0.000 1.140 1004 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1004 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1005 R N 4.258 124.756 120.500 -0.004 0.000 2.502 1005 R HA 0.133 4.473 4.340 0.000 0.000 0.292 1005 R C -2.353 173.900 176.300 -0.078 0.000 0.998 1005 R CA -0.756 55.310 56.100 -0.058 0.000 1.056 1005 R CB -0.089 30.182 30.300 -0.047 0.000 0.939 1005 R HN 0.091 nan 8.270 nan 0.000 0.411 1006 P HA -0.073 nan 4.420 nan 0.000 0.261 1006 P C -0.800 176.447 177.300 -0.089 0.000 1.173 1006 P CA 0.613 63.572 63.100 -0.236 0.000 0.760 1006 P CB 0.301 31.658 31.700 -0.571 0.000 0.783 1007 E N 3.958 124.147 120.200 -0.019 0.000 2.392 1007 E HA 0.539 4.889 4.350 0.000 0.000 0.279 1007 E C -3.052 173.571 176.600 0.038 0.000 0.964 1007 E CA -2.694 53.713 56.400 0.012 0.000 0.777 1007 E CB 1.748 31.457 29.700 0.014 0.000 1.249 1007 E HN 0.168 nan 8.360 nan 0.000 0.449 1008 P HA 0.180 nan 4.420 nan 0.000 0.276 1008 P C -0.996 176.327 177.300 0.039 0.000 1.235 1008 P CA -0.228 62.898 63.100 0.043 0.000 0.772 1008 P CB 1.014 32.736 31.700 0.038 0.000 0.871 1009 R N 2.658 123.182 120.500 0.040 0.000 2.663 1009 R HA 0.420 4.760 4.340 0.000 0.000 0.267 1009 R C -1.566 174.753 176.300 0.031 0.000 1.038 1009 R CA -0.994 55.128 56.100 0.037 0.000 0.886 1009 R CB 1.264 31.591 30.300 0.045 0.000 1.249 1009 R HN 0.326 nan 8.270 nan 0.000 0.463 1010 L N 6.152 127.390 121.223 0.025 0.000 2.315 1010 L HA 0.461 4.802 4.340 0.000 0.000 0.283 1010 L C -0.603 176.275 176.870 0.013 0.000 1.089 1010 L CA 0.172 55.021 54.840 0.015 0.000 0.833 1010 L CB 0.406 42.474 42.059 0.014 0.000 1.170 1010 L HN 0.585 nan 8.230 nan 0.000 0.442 1011 I N 0.539 121.113 120.570 0.006 0.000 3.264 1011 I HA 0.688 4.859 4.170 0.000 0.000 0.315 1011 I C -0.747 175.371 176.117 0.002 0.000 1.154 1011 I CA -0.688 60.625 61.300 0.022 0.000 0.962 1011 I CB 2.468 40.491 38.000 0.040 0.000 1.265 1011 I HN 0.342 nan 8.210 nan 0.000 0.463 1012 T N 3.232 117.817 114.554 0.051 0.000 2.812 1012 T HA 0.671 5.022 4.350 0.000 0.000 0.282 1012 T C -0.512 174.263 174.700 0.125 0.000 0.990 1012 T CA -0.150 61.975 62.100 0.042 0.000 0.960 1012 T CB 1.234 70.104 68.868 0.003 0.000 0.948 1012 T HN 0.344 nan 8.240 nan 0.000 0.438 1013 I N 3.398 124.016 120.570 0.079 0.000 2.377 1013 I HA 0.519 4.689 4.170 0.000 0.000 0.293 1013 I C -0.478 175.668 176.117 0.048 0.000 0.987 1013 I CA -0.629 60.697 61.300 0.043 0.000 1.185 1013 I CB 1.577 39.593 38.000 0.028 0.000 1.341 1013 I HN 0.437 nan 8.210 nan 0.000 0.455 1014 L N 6.546 127.763 121.223 -0.010 0.000 2.356 1014 L HA 0.641 4.982 4.340 0.000 0.000 0.277 1014 L C -1.648 175.144 176.870 -0.131 0.000 0.996 1014 L CA -0.279 54.584 54.840 0.038 0.000 0.822 1014 L CB 0.967 43.140 42.059 0.191 0.000 1.256 1014 L HN 0.410 nan 8.230 nan 0.000 0.413 1015 F N 3.075 123.077 119.950 0.087 0.000 2.507 1015 F HA 0.593 5.120 4.527 0.000 0.000 0.325 1015 F C 0.098 175.907 175.800 0.014 0.000 1.116 1015 F CA -0.385 57.648 58.000 0.055 0.000 0.930 1015 F CB 2.424 41.440 39.000 0.027 0.000 1.146 1015 F HN 0.508 nan 8.300 nan 0.000 0.447 1016 S N 1.521 117.350 115.700 0.216 0.000 2.570 1016 S HA 0.819 5.289 4.470 0.000 0.000 0.286 1016 S C -1.705 172.939 174.600 0.073 0.000 1.099 1016 S CA -0.663 57.559 58.200 0.038 0.000 0.913 1016 S CB 2.647 65.966 63.200 0.199 0.000 1.085 1016 S HN 0.603 nan 8.310 nan 0.000 0.480 1017 D N -0.241 120.118 120.400 -0.069 0.000 2.623 1017 D HA 0.564 5.204 4.640 0.000 0.000 0.241 1017 D C -1.129 175.176 176.300 0.008 0.000 1.241 1017 D CA -0.653 53.367 54.000 0.032 0.000 0.788 1017 D CB 1.613 42.411 40.800 -0.004 0.000 1.413 1017 D HN 0.839 nan 8.370 nan 0.000 0.429 1018 I N -0.774 119.818 120.570 0.037 0.000 2.740 1018 I HA 0.821 4.992 4.170 0.000 0.000 0.303 1018 I C -1.060 175.059 176.117 0.004 0.000 1.044 1018 I CA -1.108 60.203 61.300 0.019 0.000 1.064 1018 I CB 2.103 40.027 38.000 -0.126 0.000 1.249 1018 I HN 0.104 nan 8.210 nan 0.000 0.433 1019 V N 3.800 123.731 119.914 0.029 0.000 2.531 1019 V HA 0.758 4.878 4.120 0.000 0.000 0.301 1019 V C 0.652 176.767 176.094 0.036 0.000 1.034 1019 V CA 0.347 62.664 62.300 0.028 0.000 0.865 1019 V CB 0.990 32.823 31.823 0.017 0.000 0.995 1019 V HN 1.223 nan 8.190 nan 0.000 0.424 1020 G N 3.513 112.331 108.800 0.029 0.000 2.205 1020 G HA2 -0.253 3.707 3.960 0.000 0.000 0.180 1020 G HA3 -0.253 3.707 3.960 0.000 0.000 0.180 1020 G C 0.426 175.306 174.900 -0.033 0.000 1.004 1020 G CA 0.322 45.422 45.100 -0.000 0.000 0.670 1020 G HN 0.739 nan 8.290 nan 0.000 0.496 1021 F N 2.165 122.024 119.950 -0.151 0.000 2.098 1021 F HA 0.089 4.616 4.527 0.000 0.000 0.294 1021 F C 2.483 178.175 175.800 -0.180 0.000 1.107 1021 F CA 2.672 60.539 58.000 -0.222 0.000 1.234 1021 F CB -0.431 38.429 39.000 -0.233 0.000 1.002 1021 F HN 0.077 nan 8.300 nan 0.000 0.472 1022 T N 1.190 115.601 114.554 -0.239 0.000 2.652 1022 T HA -0.267 4.083 4.350 0.000 0.000 0.267 1022 T C 2.081 176.597 174.700 -0.306 0.000 1.039 1022 T CA 1.954 63.871 62.100 -0.305 0.000 1.153 1022 T CB -0.452 68.367 68.868 -0.081 0.000 0.863 1022 T HN 0.279 nan 8.240 nan 0.000 0.428 1023 R N 0.503 120.884 120.500 -0.199 0.000 2.083 1023 R HA -0.075 4.265 4.340 0.000 0.000 0.237 1023 R C 2.549 178.720 176.300 -0.216 0.000 1.137 1023 R CA 1.753 57.755 56.100 -0.164 0.000 0.951 1023 R CB -0.384 29.854 30.300 -0.103 0.000 0.851 1023 R HN 0.410 nan 8.270 nan 0.000 0.434 1024 M N 0.564 119.996 119.600 -0.281 0.000 2.086 1024 M HA -0.159 4.321 4.480 0.000 0.000 0.261 1024 M C 2.050 178.120 176.300 -0.383 0.000 1.067 1024 M CA 2.417 57.527 55.300 -0.316 0.000 1.116 1024 M CB -0.065 32.301 32.600 -0.390 0.000 1.348 1024 M HN 0.346 nan 8.290 nan 0.000 0.407 1025 S N 0.131 115.494 115.700 -0.563 0.000 2.474 1025 S HA -0.084 4.387 4.470 0.000 0.000 0.235 1025 S C 1.398 175.806 174.600 -0.320 0.000 0.997 1025 S CA 1.078 58.963 58.200 -0.525 0.000 0.949 1025 S CB -0.908 61.797 63.200 -0.824 0.000 0.766 1025 S HN 0.546 nan 8.310 nan 0.000 0.517 1026 N N 2.488 121.027 118.700 -0.269 0.000 2.322 1026 N HA -0.057 4.684 4.740 0.000 0.000 0.189 1026 N C 1.629 177.060 175.510 -0.132 0.000 1.012 1026 N CA 1.401 54.347 53.050 -0.173 0.000 0.880 1026 N CB -0.544 37.859 38.487 -0.140 0.000 0.967 1026 N HN 0.713 nan 8.380 nan 0.000 0.439 1027 A N 0.331 123.068 122.820 -0.138 0.000 1.984 1027 A HA 0.169 4.489 4.320 0.000 0.000 0.214 1027 A C 1.182 178.712 177.584 -0.090 0.000 1.173 1027 A CA 0.066 52.043 52.037 -0.100 0.000 0.673 1027 A CB -0.014 18.930 19.000 -0.092 0.000 0.830 1027 A HN 0.106 nan 8.150 nan 0.000 0.453 1028 L N -0.004 121.152 121.223 -0.111 0.000 2.468 1028 L HA 0.246 4.586 4.340 0.000 0.000 0.254 1028 L C 0.565 177.393 176.870 -0.071 0.000 1.171 1028 L CA -0.859 53.930 54.840 -0.086 0.000 0.809 1028 L CB 0.186 42.186 42.059 -0.098 0.000 1.155 1028 L HN 0.282 nan 8.230 nan 0.000 0.473 1029 Q N 0.135 119.907 119.800 -0.047 0.000 2.222 1029 Q HA 0.108 4.448 4.340 0.000 0.000 0.211 1029 Q C 1.377 177.361 176.000 -0.027 0.000 1.013 1029 Q CA 0.333 56.117 55.803 -0.033 0.000 0.993 1029 Q CB 1.053 29.779 28.738 -0.020 0.000 1.151 1029 Q HN 0.809 nan 8.270 nan 0.000 0.544 1030 S N 0.044 115.736 115.700 -0.014 0.000 2.372 1030 S HA -0.330 4.140 4.470 0.000 0.000 0.227 1030 S C 1.695 176.300 174.600 0.009 0.000 1.044 1030 S CA 2.024 60.224 58.200 -0.001 0.000 1.050 1030 S CB -0.203 63.001 63.200 0.007 0.000 0.901 1030 S HN 0.549 nan 8.310 nan 0.000 0.447 1031 Q N 1.869 121.674 119.800 0.009 0.000 2.096 1031 Q HA 0.042 4.383 4.340 0.000 0.000 0.204 1031 Q C 2.226 178.238 176.000 0.019 0.000 0.982 1031 Q CA 2.064 57.877 55.803 0.017 0.000 0.850 1031 Q CB -1.293 27.454 28.738 0.014 0.000 0.901 1031 Q HN 0.678 nan 8.270 nan 0.000 0.422 1032 G N -0.944 107.857 108.800 0.002 0.000 2.422 1032 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 1032 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 1032 G C 1.412 176.305 174.900 -0.013 0.000 1.140 1032 G CA 0.843 45.939 45.100 -0.007 0.000 0.775 1032 G HN 0.299 nan 8.290 nan 0.000 0.545 1033 V N 1.513 121.415 119.914 -0.019 0.000 2.307 1033 V HA -0.119 4.002 4.120 0.000 0.000 0.245 1033 V C 3.312 179.476 176.094 0.116 0.000 1.045 1033 V CA 2.009 64.307 62.300 -0.003 0.000 1.024 1033 V CB -0.805 31.010 31.823 -0.013 0.000 0.651 1033 V HN 0.452 nan 8.190 nan 0.000 0.449 1034 A N -0.483 122.389 122.820 0.087 0.000 1.902 1034 A HA -0.233 4.087 4.320 0.000 0.000 0.217 1034 A C 2.178 179.822 177.584 0.099 0.000 1.181 1034 A CA 1.832 53.926 52.037 0.095 0.000 0.623 1034 A CB -0.452 18.587 19.000 0.065 0.000 0.818 1034 A HN 0.626 nan 8.150 nan 0.000 0.443 1035 E N -0.184 120.068 120.200 0.087 0.000 2.077 1035 E HA -0.142 4.208 4.350 0.000 0.000 0.193 1035 E C 1.996 178.686 176.600 0.150 0.000 0.989 1035 E CA 1.080 57.539 56.400 0.099 0.000 0.800 1035 E CB -0.286 29.463 29.700 0.083 0.000 0.746 1035 E HN 0.627 nan 8.360 nan 0.000 0.452 1036 L N 0.441 121.755 121.223 0.151 0.000 1.994 1036 L HA -0.203 4.137 4.340 0.000 0.000 0.208 1036 L C 2.616 179.667 176.870 0.301 0.000 1.071 1036 L CA 0.627 55.588 54.840 0.203 0.000 0.745 1036 L CB -0.393 41.678 42.059 0.020 0.000 0.892 1036 L HN 0.189 nan 8.230 nan 0.000 0.431 1037 L N 0.255 121.645 121.223 0.278 0.000 2.017 1037 L HA -0.199 4.142 4.340 0.000 0.000 0.208 1037 L C 2.294 179.201 176.870 0.061 0.000 1.073 1037 L CA 1.771 56.648 54.840 0.062 0.000 0.745 1037 L CB -0.806 41.229 42.059 -0.040 0.000 0.894 1037 L HN 0.244 nan 8.230 nan 0.000 0.432 1038 N N -0.220 118.520 118.700 0.066 0.000 2.166 1038 N HA -0.233 4.507 4.740 0.000 0.000 0.186 1038 N C 1.783 177.318 175.510 0.043 0.000 1.019 1038 N CA 1.430 54.493 53.050 0.022 0.000 0.856 1038 N CB -0.176 38.337 38.487 0.042 0.000 0.993 1038 N HN 0.558 nan 8.380 nan 0.000 0.426 1039 E N -0.119 120.164 120.200 0.138 0.000 2.038 1039 E HA -0.239 4.111 4.350 0.000 0.000 0.195 1039 E C 1.918 178.616 176.600 0.163 0.000 1.000 1039 E CA 1.013 57.515 56.400 0.169 0.000 0.803 1039 E CB -0.173 29.708 29.700 0.301 0.000 0.750 1039 E HN 0.413 nan 8.360 nan 0.000 0.448 1040 Y N 1.144 121.514 120.300 0.118 0.000 2.145 1040 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 1040 Y C 1.903 177.749 175.900 -0.089 0.000 1.145 1040 Y CA 1.624 59.762 58.100 0.064 0.000 1.148 1040 Y CB -0.416 38.111 38.460 0.111 0.000 0.981 1040 Y HN 0.025 nan 8.280 nan 0.000 0.507 1041 L N -0.117 120.816 121.223 -0.484 0.000 2.083 1041 L HA -0.133 4.207 4.340 0.000 0.000 0.209 1041 L C 2.735 179.338 176.870 -0.444 0.000 1.083 1041 L CA 1.230 55.620 54.840 -0.750 0.000 0.752 1041 L CB -1.224 40.359 42.059 -0.794 0.000 0.899 1041 L HN 0.437 nan 8.230 nan 0.000 0.433 1042 G N -0.597 108.061 108.800 -0.236 0.000 2.418 1042 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 1042 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 1042 G C 1.490 176.297 174.900 -0.155 0.000 1.158 1042 G CA 0.316 45.331 45.100 -0.141 0.000 0.771 1042 G HN 0.242 nan 8.290 nan 0.000 0.545 1043 E N 0.194 120.301 120.200 -0.156 0.000 2.077 1043 E HA -0.077 4.274 4.350 0.000 0.000 0.193 1043 E C 2.717 179.215 176.600 -0.171 0.000 0.989 1043 E CA 0.731 57.051 56.400 -0.133 0.000 0.800 1043 E CB -0.293 29.351 29.700 -0.094 0.000 0.746 1043 E HN 0.289 nan 8.360 nan 0.000 0.452 1044 M N 0.350 119.786 119.600 -0.273 0.000 2.086 1044 M HA -0.100 4.381 4.480 0.000 0.000 0.261 1044 M C 2.296 178.482 176.300 -0.191 0.000 1.067 1044 M CA 1.361 56.518 55.300 -0.238 0.000 1.116 1044 M CB -1.551 30.813 32.600 -0.394 0.000 1.348 1044 M HN 0.010 nan 8.290 nan 0.000 0.407 1045 T N -0.036 114.371 114.554 -0.244 0.000 2.720 1045 T HA -0.171 4.180 4.350 0.000 0.000 0.268 1045 T C 1.976 176.402 174.700 -0.456 0.000 1.037 1045 T CA 1.520 63.386 62.100 -0.390 0.000 1.144 1045 T CB -0.250 68.396 68.868 -0.370 0.000 0.864 1045 T HN 0.352 nan 8.240 nan 0.000 0.444 1046 R N 0.760 121.117 120.500 -0.239 0.000 2.081 1046 R HA -0.052 4.288 4.340 0.000 0.000 0.235 1046 R C 2.618 178.894 176.300 -0.041 0.000 1.131 1046 R CA 1.433 57.471 56.100 -0.103 0.000 0.960 1046 R CB -0.444 29.820 30.300 -0.060 0.000 0.856 1046 R HN 0.375 nan 8.270 nan 0.000 0.436 1047 A N 0.089 122.875 122.820 -0.056 0.000 1.933 1047 A HA -0.108 4.212 4.320 0.000 0.000 0.218 1047 A C 2.229 179.845 177.584 0.054 0.000 1.175 1047 A CA 1.614 53.650 52.037 -0.002 0.000 0.628 1047 A CB -0.440 18.550 19.000 -0.016 0.000 0.814 1047 A HN 0.237 nan 8.150 nan 0.000 0.444 1048 V N -1.071 118.856 119.914 0.020 0.000 2.323 1048 V HA -0.210 3.910 4.120 0.000 0.000 0.244 1048 V C 2.322 178.553 176.094 0.228 0.000 1.041 1048 V CA 1.806 64.166 62.300 0.099 0.000 1.025 1048 V CB -0.963 30.858 31.823 -0.003 0.000 0.656 1048 V HN 0.648 nan 8.190 nan 0.000 0.451 1049 F N 0.236 120.188 119.950 0.004 0.000 2.134 1049 F HA -0.170 4.357 4.527 0.000 0.000 0.299 1049 F C 2.612 178.414 175.800 0.004 0.000 1.097 1049 F CA 1.214 59.208 58.000 -0.011 0.000 1.264 1049 F CB -0.167 38.825 39.000 -0.013 0.000 1.001 1049 F HN 0.208 nan 8.300 nan 0.000 0.479 1050 E N 0.118 120.444 120.200 0.210 0.000 2.267 1050 E HA -0.173 4.177 4.350 0.000 0.000 0.197 1050 E C 0.726 177.389 176.600 0.105 0.000 0.998 1050 E CA 0.659 57.131 56.400 0.120 0.000 0.830 1050 E CB -0.114 29.633 29.700 0.079 0.000 0.751 1050 E HN 0.373 nan 8.360 nan 0.000 0.491 1051 N N 0.852 119.636 118.700 0.141 0.000 2.321 1051 N HA 0.018 4.758 4.740 0.000 0.000 0.242 1051 N C -0.648 174.972 175.510 0.183 0.000 1.141 1051 N CA 0.108 53.249 53.050 0.151 0.000 0.864 1051 N CB 1.080 39.673 38.487 0.176 0.000 1.100 1051 N HN -0.011 nan 8.380 nan 0.000 0.510 1052 Q N -0.800 119.072 119.800 0.120 0.000 2.461 1052 Q HA -0.162 4.178 4.340 0.000 0.000 0.273 1052 Q C 0.568 176.579 176.000 0.018 0.000 1.163 1052 Q CA 1.043 56.879 55.803 0.055 0.000 0.929 1052 Q CB -1.825 26.936 28.738 0.039 0.000 1.334 1052 Q HN 0.514 nan 8.270 nan 0.000 0.499 1053 G N -1.186 107.616 108.800 0.004 0.000 2.502 1053 G HA2 0.593 4.554 3.960 0.000 0.000 0.305 1053 G HA3 0.593 4.554 3.960 0.000 0.000 0.305 1053 G C -0.429 174.351 174.900 -0.200 0.000 1.190 1053 G CA -0.310 44.550 45.100 -0.400 0.000 0.933 1053 G HN 0.045 nan 8.290 nan 0.000 0.503 1054 T N 0.227 114.595 114.554 -0.309 0.000 2.794 1054 T HA 0.367 4.717 4.350 0.000 0.000 0.280 1054 T C -0.016 174.659 174.700 -0.042 0.000 0.987 1054 T CA -0.220 61.828 62.100 -0.085 0.000 0.993 1054 T CB 1.586 70.418 68.868 -0.060 0.000 0.939 1054 T HN 0.239 nan 8.240 nan 0.000 0.449 1055 V N 4.498 124.469 119.914 0.095 0.000 2.389 1055 V HA 0.087 4.207 4.120 0.000 0.000 0.264 1055 V C 1.401 177.468 176.094 -0.046 0.000 1.049 1055 V CA -0.159 62.132 62.300 -0.014 0.000 0.932 1055 V CB 0.981 32.756 31.823 -0.079 0.000 1.011 1055 V HN 0.936 nan 8.190 nan 0.000 0.475 1056 D N 4.814 125.176 120.400 -0.064 0.000 2.085 1056 D HA -0.028 4.612 4.640 0.000 0.000 0.199 1056 D C 0.728 176.971 176.300 -0.096 0.000 0.981 1056 D CA 1.339 55.317 54.000 -0.036 0.000 0.834 1056 D CB 0.580 41.336 40.800 -0.074 0.000 0.992 1056 D HN 0.745 nan 8.370 nan 0.000 0.457 1057 K N -2.181 118.133 120.400 -0.142 0.000 2.672 1057 K HA 0.334 4.654 4.320 0.000 0.000 0.295 1057 K C -1.374 175.168 176.600 -0.096 0.000 1.042 1057 K CA -0.843 55.321 56.287 -0.204 0.000 0.869 1057 K CB 0.397 32.864 32.500 -0.055 0.000 1.541 1057 K HN -0.085 nan 8.250 nan 0.000 0.396 1058 F N 0.473 120.435 119.950 0.020 0.000 2.492 1058 F HA 0.583 5.110 4.527 0.000 0.000 0.327 1058 F C -0.331 175.496 175.800 0.045 0.000 1.079 1058 F CA -1.427 56.585 58.000 0.020 0.000 0.967 1058 F CB 2.476 41.473 39.000 -0.005 0.000 1.169 1058 F HN 0.054 nan 8.300 nan 0.000 0.472 1059 V N 2.850 122.920 119.914 0.260 0.000 2.383 1059 V HA 0.458 4.578 4.120 0.000 0.000 0.264 1059 V C 0.421 176.589 176.094 0.124 0.000 1.001 1059 V CA 0.003 62.402 62.300 0.164 0.000 0.828 1059 V CB 0.225 32.136 31.823 0.147 0.000 1.069 1059 V HN 1.159 nan 8.190 nan 0.000 0.451 1060 G N 4.945 113.809 108.800 0.106 0.000 2.557 1060 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 1060 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 1060 G C 0.329 175.232 174.900 0.005 0.000 1.162 1060 G CA 0.682 45.815 45.100 0.054 0.000 0.964 1060 G HN 0.931 nan 8.290 nan 0.000 0.541 1061 D N 1.415 121.803 120.400 -0.020 0.000 2.463 1061 D HA 0.646 5.287 4.640 0.000 0.000 0.224 1061 D C 0.665 177.056 176.300 0.153 0.000 1.174 1061 D CA 0.932 54.920 54.000 -0.019 0.000 0.829 1061 D CB 0.121 40.730 40.800 -0.320 0.000 0.993 1061 D HN 1.030 nan 8.370 nan 0.000 0.497 1062 A N 0.068 122.971 122.820 0.139 0.000 2.320 1062 A HA 0.702 5.022 4.320 0.000 0.000 0.334 1062 A C -0.793 176.928 177.584 0.228 0.000 1.147 1062 A CA -0.672 51.476 52.037 0.184 0.000 0.820 1062 A CB 0.807 19.899 19.000 0.154 0.000 1.218 1062 A HN 0.163 nan 8.150 nan 0.000 0.482 1063 I N 0.973 121.691 120.570 0.247 0.000 2.608 1063 I HA 0.507 4.677 4.170 0.000 0.000 0.295 1063 I C -0.179 176.051 176.117 0.190 0.000 1.049 1063 I CA -0.114 61.339 61.300 0.255 0.000 1.063 1063 I CB 2.089 40.201 38.000 0.186 0.000 1.248 1063 I HN 0.744 nan 8.210 nan 0.000 0.424 1064 M N 5.128 124.777 119.600 0.082 0.000 2.253 1064 M HA 0.875 5.356 4.480 0.000 0.000 0.314 1064 M C -1.550 174.652 176.300 -0.163 0.000 1.019 1064 M CA -0.366 54.815 55.300 -0.198 0.000 0.932 1064 M CB 1.496 33.953 32.600 -0.239 0.000 1.606 1064 M HN 0.770 nan 8.290 nan 0.000 0.430 1065 A N 5.438 128.148 122.820 -0.183 0.000 2.413 1065 A HA 0.915 5.235 4.320 0.000 0.000 0.307 1065 A C -1.796 175.701 177.584 -0.146 0.000 1.087 1065 A CA -0.753 51.207 52.037 -0.128 0.000 0.750 1065 A CB 1.601 20.580 19.000 -0.034 0.000 1.296 1065 A HN 0.884 nan 8.150 nan 0.000 0.423 1066 L N 0.690 121.765 121.223 -0.246 0.000 2.370 1066 L HA 0.595 4.935 4.340 0.000 0.000 0.266 1066 L C -1.641 174.988 176.870 -0.402 0.000 1.002 1066 L CA -0.619 54.130 54.840 -0.153 0.000 0.818 1066 L CB 2.014 44.047 42.059 -0.043 0.000 1.325 1066 L HN 0.735 nan 8.230 nan 0.000 0.418 1067 Y N 0.208 120.511 120.300 0.005 0.000 2.326 1067 Y HA 0.575 5.125 4.550 0.000 0.000 0.329 1067 Y C 0.777 176.677 175.900 -0.000 0.000 0.973 1067 Y CA -0.467 57.635 58.100 0.002 0.000 1.162 1067 Y CB 2.080 40.531 38.460 -0.017 0.000 1.147 1067 Y HN 0.757 nan 8.280 nan 0.000 0.456 1068 G N 1.332 110.188 108.800 0.094 0.000 2.175 1068 G HA2 0.222 4.182 3.960 0.000 0.000 0.182 1068 G HA3 0.222 4.182 3.960 0.000 0.000 0.182 1068 G C -0.359 174.581 174.900 0.067 0.000 1.003 1068 G CA -0.224 44.916 45.100 0.067 0.000 0.666 1068 G HN 1.276 nan 8.290 nan 0.000 0.506 1069 A N -0.359 122.508 122.820 0.078 0.000 2.555 1069 A HA 0.845 5.165 4.320 0.000 0.000 0.297 1069 A C -1.619 176.050 177.584 0.142 0.000 1.060 1069 A CA -0.110 52.020 52.037 0.156 0.000 0.710 1069 A CB 1.305 20.460 19.000 0.259 0.000 1.282 1069 A HN 0.091 nan 8.150 nan 0.000 0.399 1070 P HA -0.057 nan 4.420 nan 0.000 0.222 1070 P C 0.161 177.440 177.300 -0.035 0.000 1.153 1070 P CA 0.881 63.949 63.100 -0.053 0.000 0.798 1070 P CB 0.185 31.671 31.700 -0.357 0.000 0.796 1071 E N 1.054 121.217 120.200 -0.061 0.000 2.360 1071 E HA 0.093 4.443 4.350 0.000 0.000 0.269 1071 E C 0.041 176.635 176.600 -0.011 0.000 1.022 1071 E CA -0.333 56.039 56.400 -0.046 0.000 0.887 1071 E CB 0.475 30.137 29.700 -0.063 0.000 0.990 1071 E HN 0.052 nan 8.360 nan 0.000 0.426 1072 E N 2.162 122.357 120.200 -0.008 0.000 2.398 1072 E HA 0.191 4.541 4.350 0.000 0.000 0.263 1072 E C -0.832 175.770 176.600 0.003 0.000 1.046 1072 E CA 0.419 56.822 56.400 0.003 0.000 0.908 1072 E CB 0.596 30.296 29.700 0.000 0.000 0.963 1072 E HN 0.382 nan 8.360 nan 0.000 0.431 1073 M N 2.397 122.002 119.600 0.009 0.000 2.325 1073 M HA 0.220 4.701 4.480 0.000 0.000 0.285 1073 M C -1.006 175.289 176.300 -0.007 0.000 1.119 1073 M CA -0.520 54.783 55.300 0.006 0.000 0.959 1073 M CB 1.535 34.151 32.600 0.028 0.000 1.737 1073 M HN 0.632 nan 8.290 nan 0.000 0.486 1074 S N 3.715 119.402 115.700 -0.022 0.000 2.573 1074 S HA 0.276 4.747 4.470 0.000 0.000 0.277 1074 S C -2.326 172.222 174.600 -0.086 0.000 1.346 1074 S CA -0.677 57.500 58.200 -0.038 0.000 1.034 1074 S CB 0.346 63.524 63.200 -0.036 0.000 0.879 1074 S HN 0.590 nan 8.310 nan 0.000 0.528 1075 P HA -0.137 nan 4.420 nan 0.000 0.216 1075 P C 1.864 178.859 177.300 -0.508 0.000 1.150 1075 P CA 1.724 64.706 63.100 -0.197 0.000 0.837 1075 P CB -0.160 31.499 31.700 -0.068 0.000 0.786 1076 S N -0.898 114.488 115.700 -0.524 0.000 2.368 1076 S HA -0.140 4.330 4.470 0.000 0.000 0.224 1076 S C 1.930 176.308 174.600 -0.370 0.000 1.029 1076 S CA 0.967 58.751 58.200 -0.694 0.000 0.988 1076 S CB -1.108 61.941 63.200 -0.252 0.000 0.838 1076 S HN 0.032 nan 8.310 nan 0.000 0.462 1077 E N 1.575 121.654 120.200 -0.203 0.000 2.150 1077 E HA -0.096 4.254 4.350 0.000 0.000 0.193 1077 E C 2.327 178.857 176.600 -0.117 0.000 0.985 1077 E CA 0.972 57.302 56.400 -0.117 0.000 0.814 1077 E CB -0.398 29.268 29.700 -0.055 0.000 0.752 1077 E HN 0.727 nan 8.360 nan 0.000 0.466 1078 Q N 0.089 119.808 119.800 -0.135 0.000 2.061 1078 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 1078 Q C 2.342 178.193 176.000 -0.248 0.000 0.984 1078 Q CA 1.437 57.181 55.803 -0.098 0.000 0.846 1078 Q CB -0.026 28.672 28.738 -0.067 0.000 0.902 1078 Q HN 0.112 nan 8.270 nan 0.000 0.421 1079 V N 0.657 120.402 119.914 -0.282 0.000 2.358 1079 V HA -0.245 3.875 4.120 0.000 0.000 0.246 1079 V C 2.324 178.292 176.094 -0.210 0.000 1.047 1079 V CA 1.809 63.957 62.300 -0.254 0.000 1.035 1079 V CB -0.558 31.114 31.823 -0.250 0.000 0.658 1079 V HN 0.314 nan 8.190 nan 0.000 0.452 1080 R N 0.074 120.468 120.500 -0.177 0.000 2.083 1080 R HA -0.183 4.157 4.340 0.000 0.000 0.237 1080 R C 2.533 178.759 176.300 -0.123 0.000 1.137 1080 R CA 1.838 57.872 56.100 -0.110 0.000 0.951 1080 R CB -0.174 30.080 30.300 -0.076 0.000 0.851 1080 R HN 0.420 nan 8.270 nan 0.000 0.434 1081 R N -0.393 120.017 120.500 -0.151 0.000 2.092 1081 R HA -0.029 4.311 4.340 0.000 0.000 0.231 1081 R C 2.332 178.424 176.300 -0.346 0.000 1.119 1081 R CA 1.184 57.210 56.100 -0.124 0.000 0.970 1081 R CB -0.238 30.089 30.300 0.045 0.000 0.864 1081 R HN 0.265 nan 8.270 nan 0.000 0.440 1082 A N 1.359 123.730 122.820 -0.749 0.000 1.902 1082 A HA -0.127 4.194 4.320 0.000 0.000 0.217 1082 A C 2.042 179.443 177.584 -0.305 0.000 1.181 1082 A CA 1.092 52.579 52.037 -0.918 0.000 0.623 1082 A CB -0.296 18.203 19.000 -0.835 0.000 0.818 1082 A HN 0.077 nan 8.150 nan 0.000 0.443 1083 I N -0.019 120.434 120.570 -0.195 0.000 2.252 1083 I HA -0.206 3.964 4.170 0.000 0.000 0.245 1083 I C 2.918 179.013 176.117 -0.037 0.000 1.102 1083 I CA 1.417 62.673 61.300 -0.073 0.000 1.385 1083 I CB -1.583 36.388 38.000 -0.048 0.000 1.064 1083 I HN 0.361 nan 8.210 nan 0.000 0.414 1084 A N 0.340 123.132 122.820 -0.048 0.000 1.933 1084 A HA -0.179 4.142 4.320 0.000 0.000 0.218 1084 A C 2.420 180.009 177.584 0.009 0.000 1.175 1084 A CA 2.245 54.274 52.037 -0.013 0.000 0.628 1084 A CB -0.977 18.019 19.000 -0.007 0.000 0.814 1084 A HN 0.407 nan 8.150 nan 0.000 0.444 1085 T N 0.260 114.828 114.554 0.024 0.000 2.708 1085 T HA -0.013 4.338 4.350 0.000 0.000 0.266 1085 T C 2.267 177.010 174.700 0.072 0.000 1.037 1085 T CA 1.589 63.737 62.100 0.081 0.000 1.146 1085 T CB -0.468 68.512 68.868 0.186 0.000 0.865 1085 T HN 0.597 nan 8.240 nan 0.000 0.435 1086 A N 1.761 124.633 122.820 0.086 0.000 1.908 1086 A HA -0.139 4.181 4.320 0.000 0.000 0.218 1086 A C 2.378 179.992 177.584 0.050 0.000 1.181 1086 A CA 1.503 53.631 52.037 0.151 0.000 0.627 1086 A CB -0.482 18.624 19.000 0.177 0.000 0.818 1086 A HN 0.418 nan 8.150 nan 0.000 0.445 1087 R N -1.113 119.397 120.500 0.016 0.000 2.090 1087 R HA -0.103 4.237 4.340 0.000 0.000 0.228 1087 R C 2.491 178.751 176.300 -0.067 0.000 1.110 1087 R CA 1.389 57.474 56.100 -0.024 0.000 0.973 1087 R CB -0.263 30.031 30.300 -0.009 0.000 0.869 1087 R HN 0.747 nan 8.270 nan 0.000 0.440 1088 Q N 0.485 120.256 119.800 -0.048 0.000 2.167 1088 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 1088 Q C 2.005 177.939 176.000 -0.110 0.000 0.970 1088 Q CA 1.186 56.953 55.803 -0.060 0.000 0.855 1088 Q CB 0.151 28.874 28.738 -0.025 0.000 0.911 1088 Q HN 0.329 nan 8.270 nan 0.000 0.438 1089 M N -0.136 119.382 119.600 -0.136 0.000 2.132 1089 M HA -0.179 4.301 4.480 0.000 0.000 0.263 1089 M C 2.083 178.116 176.300 -0.446 0.000 1.065 1089 M CA 1.201 56.362 55.300 -0.232 0.000 1.122 1089 M CB -0.142 32.350 32.600 -0.180 0.000 1.365 1089 M HN 0.273 nan 8.290 nan 0.000 0.411 1090 L N -0.471 120.430 121.223 -0.537 0.000 2.046 1090 L HA -0.190 4.150 4.340 0.000 0.000 0.208 1090 L C 2.398 179.109 176.870 -0.264 0.000 1.077 1090 L CA 0.884 55.416 54.840 -0.514 0.000 0.747 1090 L CB -0.411 41.450 42.059 -0.332 0.000 0.896 1090 L HN 0.123 nan 8.230 nan 0.000 0.432 1091 V N -0.194 119.610 119.914 -0.184 0.000 2.343 1091 V HA -0.291 3.829 4.120 0.000 0.000 0.247 1091 V C 2.700 178.712 176.094 -0.136 0.000 1.051 1091 V CA 1.728 63.952 62.300 -0.127 0.000 1.036 1091 V CB -0.806 30.962 31.823 -0.092 0.000 0.654 1091 V HN 0.498 nan 8.190 nan 0.000 0.451 1092 A N -0.276 122.456 122.820 -0.146 0.000 1.908 1092 A HA -0.158 4.162 4.320 0.000 0.000 0.218 1092 A C 2.182 179.669 177.584 -0.161 0.000 1.181 1092 A CA 1.576 53.531 52.037 -0.136 0.000 0.627 1092 A CB -0.523 18.408 19.000 -0.114 0.000 0.818 1092 A HN 0.392 nan 8.150 nan 0.000 0.445 1093 L N -0.127 120.999 121.223 -0.162 0.000 2.131 1093 L HA -0.127 4.213 4.340 0.000 0.000 0.210 1093 L C 2.490 179.261 176.870 -0.165 0.000 1.092 1093 L CA 1.612 56.369 54.840 -0.139 0.000 0.759 1093 L CB -1.260 40.742 42.059 -0.095 0.000 0.903 1093 L HN 0.480 nan 8.230 nan 0.000 0.435 1094 E N -0.154 119.960 120.200 -0.144 0.000 2.072 1094 E HA -0.248 4.102 4.350 0.000 0.000 0.191 1094 E C 2.073 178.582 176.600 -0.151 0.000 0.985 1094 E CA 0.907 57.237 56.400 -0.116 0.000 0.801 1094 E CB 0.045 29.690 29.700 -0.091 0.000 0.750 1094 E HN 0.436 nan 8.360 nan 0.000 0.452 1095 K N 0.971 121.266 120.400 -0.174 0.000 2.001 1095 K HA -0.100 4.220 4.320 0.000 0.000 0.208 1095 K C 2.408 178.819 176.600 -0.315 0.000 1.048 1095 K CA 0.770 56.942 56.287 -0.192 0.000 0.932 1095 K CB -0.115 32.289 32.500 -0.161 0.000 0.715 1095 K HN 0.013 nan 8.250 nan 0.000 0.437 1096 L N 1.238 122.185 121.223 -0.461 0.000 1.989 1096 L HA -0.249 4.091 4.340 0.000 0.000 0.211 1096 L C 2.352 178.568 176.870 -1.090 0.000 1.071 1096 L CA 1.261 55.532 54.840 -0.949 0.000 0.749 1096 L CB -0.756 40.578 42.059 -1.209 0.000 0.890 1096 L HN 0.308 nan 8.230 nan 0.000 0.431 1097 N N -0.166 118.179 118.700 -0.592 0.000 2.149 1097 N HA -0.246 4.495 4.740 0.000 0.000 0.188 1097 N C 1.896 177.354 175.510 -0.086 0.000 1.019 1097 N CA 1.347 54.306 53.050 -0.151 0.000 0.857 1097 N CB -0.177 38.313 38.487 0.005 0.000 0.997 1097 N HN 0.326 nan 8.380 nan 0.000 0.426 1098 Q N 0.554 120.267 119.800 -0.144 0.000 2.084 1098 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 1098 Q C 1.931 177.889 176.000 -0.070 0.000 0.978 1098 Q CA 1.988 57.744 55.803 -0.079 0.000 0.844 1098 Q CB -0.881 27.806 28.738 -0.086 0.000 0.898 1098 Q HN 0.334 nan 8.270 nan 0.000 0.426 1099 G N -0.724 107.977 108.800 -0.164 0.000 2.402 1099 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 1099 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 1099 G C 0.841 175.771 174.900 0.050 0.000 1.162 1099 G CA 0.683 45.720 45.100 -0.105 0.000 0.777 1099 G HN 0.386 nan 8.290 nan 0.000 0.539 1100 W N 0.756 122.063 121.300 0.012 0.000 2.425 1100 W HA 0.054 4.715 4.660 0.001 0.000 0.277 1100 W C 2.543 179.063 176.519 0.002 0.000 1.231 1100 W CA 0.656 58.007 57.345 0.009 0.000 1.248 1100 W CB -0.799 28.669 29.460 0.013 0.000 1.117 1100 W HN 0.389 nan 8.180 nan 0.000 0.568 1101 Q N 0.871 120.791 119.800 0.201 0.000 2.083 1101 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 1101 Q C 1.585 177.634 176.000 0.081 0.000 0.969 1101 Q CA 1.610 57.484 55.803 0.117 0.000 0.838 1101 Q CB -0.160 28.623 28.738 0.076 0.000 0.900 1101 Q HN 0.289 nan 8.270 nan 0.000 0.436 1102 E N -0.068 120.173 120.200 0.068 0.000 2.409 1102 E HA -0.151 4.200 4.350 0.000 0.000 0.198 1102 E C 1.721 178.357 176.600 0.059 0.000 1.024 1102 E CA 0.371 56.799 56.400 0.047 0.000 0.861 1102 E CB 0.038 29.756 29.700 0.030 0.000 0.788 1102 E HN 0.212 nan 8.360 nan 0.000 0.521 1103 R N -0.197 120.358 120.500 0.092 0.000 2.290 1103 R HA 0.026 4.366 4.340 0.000 0.000 0.197 1103 R C 1.070 177.408 176.300 0.064 0.000 0.913 1103 R CA 0.794 56.949 56.100 0.092 0.000 1.040 1103 R CB 0.382 30.775 30.300 0.155 0.000 0.992 1103 R HN 0.214 nan 8.270 nan 0.000 0.500 1104 G N 0.530 109.366 108.800 0.060 0.000 2.157 1104 G HA2 -0.243 3.718 3.960 0.000 0.000 0.248 1104 G HA3 -0.243 3.718 3.960 0.000 0.000 0.248 1104 G C 0.536 175.447 174.900 0.019 0.000 0.979 1104 G CA 0.377 45.497 45.100 0.033 0.000 0.650 1104 G HN 0.281 nan 8.290 nan 0.000 0.529 1105 L N -0.684 120.559 121.223 0.034 0.000 2.270 1105 L HA 0.313 4.653 4.340 0.000 0.000 0.210 1105 L C 0.959 177.824 176.870 -0.009 0.000 1.104 1105 L CA 0.631 55.458 54.840 -0.022 0.000 0.804 1105 L CB 0.114 42.128 42.059 -0.075 0.000 0.937 1105 L HN 0.173 nan 8.230 nan 0.000 0.450 1106 V N -0.987 118.962 119.914 0.058 0.000 2.823 1106 V HA 0.689 4.809 4.120 0.000 0.000 0.312 1106 V C 0.732 176.856 176.094 0.051 0.000 1.072 1106 V CA 0.129 62.466 62.300 0.062 0.000 0.937 1106 V CB 1.494 33.397 31.823 0.133 0.000 1.013 1106 V HN 0.352 nan 8.190 nan 0.000 0.430 1107 G N 3.884 112.704 108.800 0.034 0.000 2.527 1107 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 1107 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 1107 G C 0.513 175.421 174.900 0.014 0.000 1.177 1107 G CA 0.560 45.676 45.100 0.027 0.000 0.695 1107 G HN 0.800 nan 8.290 nan 0.000 0.517 1112 P HA 0.411 nan 4.420 nan 0.000 0.274 1112 P C -2.752 174.571 177.300 0.040 0.000 1.237 1112 P CA -1.593 61.519 63.100 0.020 0.000 0.793 1112 P CB 0.364 32.074 31.700 0.017 0.000 0.977 1113 P HA -0.004 nan 4.420 nan 0.000 0.267 1113 P C -0.190 177.178 177.300 0.113 0.000 1.200 1113 P CA 0.100 63.264 63.100 0.107 0.000 0.772 1113 P CB 0.164 31.921 31.700 0.095 0.000 0.855 1114 V N 4.308 124.327 119.914 0.174 0.000 2.763 1114 V HA 0.000 4.121 4.120 0.000 0.000 0.306 1114 V C 1.110 177.294 176.094 0.149 0.000 1.059 1114 V CA 0.558 62.954 62.300 0.160 0.000 1.138 1114 V CB -0.236 31.739 31.823 0.253 0.000 0.940 1114 V HN 0.475 nan 8.190 nan 0.000 0.489 1115 R N 2.997 123.571 120.500 0.124 0.000 2.668 1115 R HA 0.588 4.928 4.340 0.000 0.000 0.279 1115 R C -1.074 175.346 176.300 0.200 0.000 0.976 1115 R CA -0.572 55.613 56.100 0.142 0.000 0.978 1115 R CB 2.006 32.361 30.300 0.091 0.000 1.133 1115 R HN 0.622 nan 8.270 nan 0.000 0.484 1116 F N 1.426 121.406 119.950 0.051 0.000 2.520 1116 F HA 0.530 5.058 4.527 0.001 0.000 0.322 1116 F C -0.724 175.111 175.800 0.060 0.000 1.103 1116 F CA -0.686 57.352 58.000 0.064 0.000 0.926 1116 F CB 1.470 40.516 39.000 0.077 0.000 1.154 1116 F HN 0.271 nan 8.300 nan 0.000 0.453 1117 R N 4.579 124.625 120.500 -0.757 0.000 2.621 1117 R HA 0.646 4.986 4.340 0.000 0.000 0.284 1117 R C -1.943 173.840 176.300 -0.861 0.000 0.998 1117 R CA -0.841 54.908 56.100 -0.584 0.000 0.895 1117 R CB 1.867 32.021 30.300 -0.244 0.000 1.195 1117 R HN 0.820 nan 8.270 nan 0.000 0.450 1118 C N 1.491 120.491 119.300 -0.502 0.000 2.686 1118 C HA 0.851 5.311 4.460 0.000 0.000 0.318 1118 C C -0.299 174.671 174.990 -0.033 0.000 1.160 1118 C CA -0.250 58.621 59.018 -0.244 0.000 1.396 1118 C CB 1.216 28.916 27.740 -0.066 0.000 1.924 1118 C HN 0.986 nan 8.230 nan 0.000 0.471 1119 G N 4.777 113.609 108.800 0.054 0.000 2.542 1119 G HA2 0.796 4.756 3.960 0.000 0.000 0.311 1119 G HA3 0.796 4.756 3.960 0.000 0.000 0.311 1119 G C -1.484 173.504 174.900 0.147 0.000 1.298 1119 G CA -0.464 44.692 45.100 0.093 0.000 0.973 1119 G HN 0.868 nan 8.290 nan 0.000 0.487 1120 I N 1.142 121.790 120.570 0.130 0.000 2.534 1120 I HA 0.367 4.537 4.170 0.000 0.000 0.288 1120 I C -1.052 175.176 176.117 0.184 0.000 1.077 1120 I CA -0.845 60.533 61.300 0.131 0.000 1.051 1120 I CB 2.676 40.712 38.000 0.060 0.000 1.234 1120 I HN 0.615 nan 8.210 nan 0.000 0.425 1121 H N 4.870 123.983 119.070 0.072 0.000 2.851 1121 H HA 0.489 5.045 4.556 0.000 0.000 0.372 1121 H C -1.564 173.802 175.328 0.063 0.000 1.158 1121 H CA -0.484 55.604 56.048 0.067 0.000 1.159 1121 H CB 2.195 32.005 29.762 0.081 0.000 1.757 1121 H HN 0.596 nan 8.280 nan 0.000 0.546 1122 Q N 3.301 122.747 119.800 -0.589 0.000 2.340 1122 Q HA 0.645 4.985 4.340 0.000 0.000 0.268 1122 Q C -1.150 174.495 176.000 -0.591 0.000 1.031 1122 Q CA -0.509 55.054 55.803 -0.401 0.000 0.804 1122 Q CB 1.744 30.390 28.738 -0.153 0.000 1.286 1122 Q HN 0.999 nan 8.270 nan 0.000 0.448 1123 G N 2.138 110.763 108.800 -0.291 0.000 2.342 1123 G HA2 0.269 4.229 3.960 0.000 0.000 0.297 1123 G HA3 0.269 4.229 3.960 0.000 0.000 0.297 1123 G C -1.323 173.558 174.900 -0.031 0.000 1.313 1123 G CA -0.920 44.095 45.100 -0.142 0.000 0.830 1123 G HN 0.455 nan 8.290 nan 0.000 0.506 1124 M N 0.556 120.166 119.600 0.016 0.000 2.238 1124 M HA 0.650 5.131 4.480 0.000 0.000 0.347 1124 M C 0.448 176.773 176.300 0.042 0.000 1.173 1124 M CA -0.282 55.037 55.300 0.031 0.000 1.147 1124 M CB 0.486 33.109 32.600 0.038 0.000 1.547 1124 M HN 1.317 nan 8.290 nan 0.000 0.455 1125 A N 2.577 125.422 122.820 0.040 0.000 2.589 1125 A HA 0.663 4.983 4.320 0.000 0.000 0.296 1125 A C -1.194 176.424 177.584 0.056 0.000 1.062 1125 A CA -0.755 51.308 52.037 0.043 0.000 0.686 1125 A CB 1.250 20.268 19.000 0.031 0.000 1.282 1125 A HN 0.487 nan 8.150 nan 0.000 0.404 1126 V N 1.861 121.823 119.914 0.081 0.000 2.408 1126 V HA 0.434 4.555 4.120 0.000 0.000 0.267 1126 V C -0.141 176.073 176.094 0.201 0.000 1.047 1126 V CA -0.133 62.257 62.300 0.150 0.000 0.937 1126 V CB 0.747 32.710 31.823 0.234 0.000 0.999 1126 V HN 0.622 nan 8.190 nan 0.000 0.472 1127 V N 4.284 124.272 119.914 0.123 0.000 2.680 1127 V HA 1.051 5.172 4.120 0.000 0.000 0.309 1127 V C 0.524 176.601 176.094 -0.029 0.000 1.052 1127 V CA 0.350 62.672 62.300 0.036 0.000 0.908 1127 V CB 1.297 33.100 31.823 -0.033 0.000 1.001 1127 V HN 1.152 nan 8.190 nan 0.000 0.431 1128 G N 2.689 111.364 108.800 -0.207 0.000 2.350 1128 G HA2 0.203 4.163 3.960 0.000 0.000 0.276 1128 G HA3 0.203 4.163 3.960 0.000 0.000 0.276 1128 G C -1.706 173.103 174.900 -0.151 0.000 1.313 1128 G CA -1.060 43.974 45.100 -0.109 0.000 0.903 1128 G HN 0.598 nan 8.290 nan 0.000 0.490 1129 L N 0.802 121.973 121.223 -0.086 0.000 2.313 1129 L HA 0.581 4.921 4.340 0.000 0.000 0.282 1129 L C -0.664 176.053 176.870 -0.255 0.000 1.092 1129 L CA -0.198 54.624 54.840 -0.029 0.000 0.831 1129 L CB 0.330 42.403 42.059 0.022 0.000 1.159 1129 L HN 0.340 nan 8.230 nan 0.000 0.442 1130 F N 1.501 121.446 119.950 -0.008 0.000 2.561 1130 F HA 0.838 5.365 4.527 0.000 0.000 0.321 1130 F C 0.822 176.622 175.800 0.000 0.000 1.065 1130 F CA -0.039 57.953 58.000 -0.013 0.000 0.934 1130 F CB 2.108 41.087 39.000 -0.035 0.000 1.215 1130 F HN 0.590 nan 8.300 nan 0.000 0.471 1131 G N 0.953 109.870 108.800 0.195 0.000 2.225 1131 G HA2 0.362 4.322 3.960 0.000 0.000 0.203 1131 G HA3 0.362 4.322 3.960 0.000 0.000 0.203 1131 G C -1.024 173.917 174.900 0.070 0.000 1.335 1131 G CA -0.255 44.914 45.100 0.114 0.000 1.183 1131 G HN 1.267 nan 8.290 nan 0.000 0.488 1132 S N -1.977 113.753 115.700 0.050 0.000 2.843 1132 S HA 0.594 5.064 4.470 0.000 0.000 0.301 1132 S C 0.894 175.510 174.600 0.026 0.000 1.206 1132 S CA 0.717 58.937 58.200 0.033 0.000 0.875 1132 S CB 1.429 64.648 63.200 0.031 0.000 1.248 1132 S HN 1.183 nan 8.310 nan 0.000 0.555 1133 Q N 0.286 120.097 119.800 0.019 0.000 2.119 1133 Q HA -0.113 4.228 4.340 0.000 0.000 0.201 1133 Q C 1.315 177.325 176.000 0.017 0.000 0.972 1133 Q CA 1.946 57.759 55.803 0.015 0.000 0.847 1133 Q CB -0.278 28.467 28.738 0.012 0.000 0.903 1133 Q HN 0.726 nan 8.270 nan 0.000 0.433 1134 E N 0.076 120.287 120.200 0.019 0.000 2.106 1134 E HA -0.077 4.273 4.350 0.000 0.000 0.192 1134 E C 0.105 176.719 176.600 0.023 0.000 0.984 1134 E CA 0.892 57.304 56.400 0.020 0.000 0.806 1134 E CB 0.206 29.918 29.700 0.020 0.000 0.750 1134 E HN -0.003 nan 8.360 nan 0.000 0.458 1135 R N -0.410 120.107 120.500 0.029 0.000 2.560 1135 R HA 0.324 4.665 4.340 0.000 0.000 0.267 1135 R C -1.869 174.459 176.300 0.045 0.000 1.150 1135 R CA -0.269 55.852 56.100 0.034 0.000 0.997 1135 R CB 1.163 31.483 30.300 0.034 0.000 1.250 1135 R HN 0.027 nan 8.270 nan 0.000 0.433 1136 S N 2.350 118.079 115.700 0.049 0.000 2.538 1136 S HA 0.756 5.227 4.470 0.000 0.000 0.288 1136 S C -1.186 173.462 174.600 0.080 0.000 1.108 1136 S CA -0.873 57.367 58.200 0.066 0.000 0.971 1136 S CB 2.098 65.328 63.200 0.050 0.000 1.041 1136 S HN 0.482 nan 8.310 nan 0.000 0.483 1137 D N 0.904 121.372 120.400 0.113 0.000 2.645 1137 D HA 0.386 5.027 4.640 0.000 0.000 0.228 1137 D C -1.529 174.887 176.300 0.194 0.000 1.148 1137 D CA -0.432 53.646 54.000 0.129 0.000 0.860 1137 D CB 1.907 42.761 40.800 0.090 0.000 1.548 1137 D HN 0.534 nan 8.370 nan 0.000 0.460 1138 F N 1.544 121.528 119.950 0.056 0.000 2.424 1138 F HA 0.416 4.943 4.527 0.000 0.000 0.356 1138 F C 0.209 176.062 175.800 0.089 0.000 1.110 1138 F CA 0.528 58.571 58.000 0.072 0.000 1.161 1138 F CB 0.890 39.900 39.000 0.016 0.000 1.115 1138 F HN 0.109 nan 8.300 nan 0.000 0.507 1139 T N 3.760 118.043 114.554 -0.452 0.000 2.665 1139 T HA 0.778 5.128 4.350 0.000 0.000 0.303 1139 T C -1.780 172.714 174.700 -0.343 0.000 1.334 1139 T CA -0.295 61.599 62.100 -0.343 0.000 1.011 1139 T CB 0.960 69.744 68.868 -0.140 0.000 1.573 1139 T HN 0.848 nan 8.240 nan 0.000 0.492 1140 A N 1.578 124.254 122.820 -0.239 0.000 2.365 1140 A HA 0.821 5.141 4.320 0.000 0.000 0.318 1140 A C -1.223 176.238 177.584 -0.204 0.000 1.091 1140 A CA -0.597 51.343 52.037 -0.160 0.000 0.763 1140 A CB 0.817 19.754 19.000 -0.104 0.000 1.248 1140 A HN 0.622 nan 8.150 nan 0.000 0.442 1141 I N 1.014 121.459 120.570 -0.208 0.000 2.608 1141 I HA 0.820 4.990 4.170 0.000 0.000 0.295 1141 I C 0.498 176.565 176.117 -0.084 0.000 1.049 1141 I CA 0.223 61.376 61.300 -0.245 0.000 1.063 1141 I CB 1.240 38.924 38.000 -0.527 0.000 1.248 1141 I HN 1.237 nan 8.210 nan 0.000 0.424 1142 G N 6.298 115.068 108.800 -0.051 0.000 2.351 1142 G HA2 0.064 4.024 3.960 0.000 0.000 0.353 1142 G HA3 0.064 4.024 3.960 0.000 0.000 0.353 1142 G C -2.905 172.011 174.900 0.027 0.000 1.358 1142 G CA -0.729 44.370 45.100 -0.001 0.000 0.995 1142 G HN 0.314 nan 8.290 nan 0.000 0.611 1143 P HA -0.084 nan 4.420 nan 0.000 0.217 1143 P C 2.131 179.480 177.300 0.083 0.000 1.151 1143 P CA 2.231 65.356 63.100 0.042 0.000 0.849 1143 P CB 0.096 31.821 31.700 0.041 0.000 0.787 1144 S N -0.943 114.839 115.700 0.138 0.000 2.383 1144 S HA -0.120 4.350 4.470 0.000 0.000 0.229 1144 S C 1.940 176.707 174.600 0.279 0.000 1.030 1144 S CA 1.347 59.715 58.200 0.280 0.000 1.002 1144 S CB -1.137 62.188 63.200 0.208 0.000 0.829 1144 S HN -0.009 nan 8.310 nan 0.000 0.467 1145 V N 2.553 122.574 119.914 0.177 0.000 2.379 1145 V HA -0.171 3.949 4.120 0.000 0.000 0.245 1145 V C 1.863 178.084 176.094 0.211 0.000 1.044 1145 V CA 1.598 64.034 62.300 0.226 0.000 1.036 1145 V CB -1.032 30.884 31.823 0.155 0.000 0.664 1145 V HN 0.501 nan 8.190 nan 0.000 0.453 1146 N N 0.382 119.134 118.700 0.087 0.000 2.061 1146 N HA -0.189 4.551 4.740 0.000 0.000 0.193 1146 N C 1.867 177.365 175.510 -0.019 0.000 1.030 1146 N CA 1.632 54.684 53.050 0.003 0.000 0.856 1146 N CB -0.277 38.201 38.487 -0.014 0.000 1.023 1146 N HN 0.399 nan 8.380 nan 0.000 0.424 1147 I N 1.210 121.776 120.570 -0.007 0.000 2.179 1147 I HA -0.270 3.901 4.170 0.000 0.000 0.242 1147 I C 2.533 178.628 176.117 -0.037 0.000 1.088 1147 I CA 0.908 62.151 61.300 -0.094 0.000 1.357 1147 I CB -0.360 37.459 38.000 -0.301 0.000 1.051 1147 I HN 0.180 nan 8.210 nan 0.000 0.409 1148 A N 0.610 123.508 122.820 0.129 0.000 1.933 1148 A HA -0.181 4.139 4.320 0.000 0.000 0.218 1148 A C 2.512 180.221 177.584 0.208 0.000 1.175 1148 A CA 1.916 54.116 52.037 0.272 0.000 0.628 1148 A CB -0.798 18.479 19.000 0.460 0.000 0.814 1148 A HN 0.453 nan 8.150 nan 0.000 0.444 1149 A N -0.327 122.460 122.820 -0.054 0.000 1.898 1149 A HA -0.115 4.205 4.320 0.000 0.000 0.216 1149 A C 2.218 179.643 177.584 -0.266 0.000 1.181 1149 A CA 1.474 53.167 52.037 -0.574 0.000 0.620 1149 A CB -0.402 18.060 19.000 -0.897 0.000 0.819 1149 A HN 0.530 nan 8.150 nan 0.000 0.442 1150 R N -0.481 119.924 120.500 -0.158 0.000 2.115 1150 R HA 0.035 4.376 4.340 0.000 0.000 0.230 1150 R C 1.960 178.214 176.300 -0.076 0.000 1.111 1150 R CA 1.145 57.179 56.100 -0.111 0.000 0.976 1150 R CB -0.406 29.841 30.300 -0.088 0.000 0.870 1150 R HN 0.504 nan 8.270 nan 0.000 0.445 1151 L N 0.444 121.637 121.223 -0.050 0.000 2.056 1151 L HA -0.196 4.144 4.340 0.000 0.000 0.207 1151 L C 2.826 179.680 176.870 -0.026 0.000 1.078 1151 L CA 1.202 56.026 54.840 -0.025 0.000 0.749 1151 L CB -0.580 41.484 42.059 0.008 0.000 0.901 1151 L HN 0.293 nan 8.230 nan 0.000 0.433 1152 Q N 0.894 120.680 119.800 -0.023 0.000 2.135 1152 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 1152 Q C 1.746 177.702 176.000 -0.074 0.000 0.981 1152 Q CA 1.833 57.611 55.803 -0.042 0.000 0.856 1152 Q CB 0.034 28.765 28.738 -0.012 0.000 0.902 1152 Q HN 0.612 nan 8.270 nan 0.000 0.425 1153 E N -0.541 119.609 120.200 -0.084 0.000 2.299 1153 E HA -0.014 4.337 4.350 0.000 0.000 0.193 1153 E C 1.667 178.234 176.600 -0.055 0.000 0.998 1153 E CA 0.580 56.935 56.400 -0.076 0.000 0.851 1153 E CB 0.093 29.739 29.700 -0.090 0.000 0.795 1153 E HN 0.400 nan 8.360 nan 0.000 0.492 1154 A N 1.090 123.881 122.820 -0.048 0.000 2.072 1154 A HA 0.006 4.326 4.320 0.000 0.000 0.216 1154 A C 1.573 179.142 177.584 -0.025 0.000 1.156 1154 A CA 0.393 52.410 52.037 -0.033 0.000 0.701 1154 A CB 0.034 19.016 19.000 -0.030 0.000 0.816 1154 A HN 0.123 nan 8.150 nan 0.000 0.458 1155 T N 0.350 114.887 114.554 -0.029 0.000 2.860 1155 T HA 0.494 4.844 4.350 0.000 0.000 0.299 1155 T C 0.521 175.211 174.700 -0.016 0.000 1.045 1155 T CA 0.088 62.176 62.100 -0.020 0.000 1.071 1155 T CB 0.500 69.356 68.868 -0.020 0.000 0.985 1155 T HN 0.553 nan 8.240 nan 0.000 0.537 1156 A N 4.526 127.345 122.820 -0.002 0.000 2.327 1156 A HA 0.552 4.872 4.320 0.000 0.000 0.255 1156 A C -2.315 175.278 177.584 0.015 0.000 1.099 1156 A CA -1.373 50.668 52.037 0.006 0.000 0.801 1156 A CB -0.541 18.467 19.000 0.014 0.000 1.062 1156 A HN 0.642 nan 8.150 nan 0.000 0.496 1157 P HA 0.021 nan 4.420 nan 0.000 0.265 1157 P C -0.589 176.757 177.300 0.077 0.000 1.187 1157 P CA 0.455 63.581 63.100 0.044 0.000 0.766 1157 P CB 0.093 31.818 31.700 0.042 0.000 0.820 1158 N N 0.043 118.822 118.700 0.131 0.000 2.667 1158 N HA -0.148 4.592 4.740 0.000 0.000 0.263 1158 N C -0.498 175.120 175.510 0.180 0.000 1.038 1158 N CA 1.354 54.527 53.050 0.206 0.000 0.749 1158 N CB -1.394 37.179 38.487 0.143 0.000 0.892 1158 N HN 0.587 nan 8.380 nan 0.000 0.546 1159 S N -1.466 114.347 115.700 0.189 0.000 2.615 1159 S HA 0.813 5.283 4.470 0.000 0.000 0.269 1159 S C -0.635 174.049 174.600 0.140 0.000 1.161 1159 S CA -1.052 57.232 58.200 0.140 0.000 0.817 1159 S CB 2.369 65.611 63.200 0.071 0.000 1.131 1159 S HN 0.163 nan 8.310 nan 0.000 0.467 1160 I N 1.456 122.097 120.570 0.119 0.000 2.447 1160 I HA 0.478 4.648 4.170 0.000 0.000 0.287 1160 I C -0.684 175.468 176.117 0.058 0.000 1.023 1160 I CA -0.498 60.866 61.300 0.106 0.000 1.083 1160 I CB 1.925 40.009 38.000 0.141 0.000 1.245 1160 I HN 0.704 nan 8.210 nan 0.000 0.434 1161 M N 8.198 127.822 119.600 0.039 0.000 2.311 1161 M HA 0.712 5.193 4.480 0.000 0.000 0.325 1161 M C -1.298 175.026 176.300 0.040 0.000 1.061 1161 M CA -0.646 54.670 55.300 0.027 0.000 0.957 1161 M CB 1.863 34.468 32.600 0.009 0.000 1.646 1161 M HN 0.485 nan 8.290 nan 0.000 0.434 1162 V N 1.595 121.532 119.914 0.038 0.000 3.102 1162 V HA 0.845 4.965 4.120 0.000 0.000 0.312 1162 V C -0.261 175.867 176.094 0.055 0.000 1.135 1162 V CA -0.583 61.754 62.300 0.061 0.000 1.022 1162 V CB 1.598 33.457 31.823 0.059 0.000 1.056 1162 V HN 0.961 nan 8.190 nan 0.000 0.436 1163 S N 1.820 117.587 115.700 0.112 0.000 2.655 1163 S HA 0.689 5.159 4.470 0.000 0.000 0.265 1163 S C 1.377 176.025 174.600 0.080 0.000 1.240 1163 S CA 0.001 58.268 58.200 0.112 0.000 0.986 1163 S CB 1.199 64.579 63.200 0.301 0.000 0.985 1163 S HN 1.979 nan 8.310 nan 0.000 0.562 1164 A N 0.507 123.357 122.820 0.049 0.000 1.933 1164 A HA -0.068 4.252 4.320 0.000 0.000 0.218 1164 A C 2.099 179.709 177.584 0.044 0.000 1.175 1164 A CA 1.824 53.872 52.037 0.017 0.000 0.628 1164 A CB -1.015 17.984 19.000 -0.003 0.000 0.814 1164 A HN 0.838 nan 8.150 nan 0.000 0.444 1165 M N -0.412 119.245 119.600 0.095 0.000 2.202 1165 M HA -0.094 4.387 4.480 0.000 0.000 0.262 1165 M C 1.769 178.151 176.300 0.138 0.000 1.063 1165 M CA 1.603 56.958 55.300 0.091 0.000 1.097 1165 M CB -0.342 32.305 32.600 0.078 0.000 1.382 1165 M HN 0.150 nan 8.290 nan 0.000 0.413 1166 V N -0.667 119.327 119.914 0.134 0.000 2.426 1166 V HA -0.018 4.103 4.120 0.000 0.000 0.242 1166 V C 2.397 178.587 176.094 0.160 0.000 1.036 1166 V CA 1.332 63.729 62.300 0.162 0.000 1.044 1166 V CB -1.280 30.601 31.823 0.097 0.000 0.688 1166 V HN 0.538 nan 8.190 nan 0.000 0.462 1167 A N 0.888 123.755 122.820 0.079 0.000 2.024 1167 A HA -0.294 4.027 4.320 0.000 0.000 0.220 1167 A C 2.202 179.788 177.584 0.003 0.000 1.164 1167 A CA 1.938 53.998 52.037 0.038 0.000 0.643 1167 A CB -0.584 18.418 19.000 0.004 0.000 0.806 1167 A HN 0.779 nan 8.150 nan 0.000 0.451 1168 Q N -1.874 117.891 119.800 -0.058 0.000 2.368 1168 Q HA -0.188 4.152 4.340 0.000 0.000 0.210 1168 Q C 1.079 176.911 176.000 -0.280 0.000 0.982 1168 Q CA 1.797 57.477 55.803 -0.204 0.000 0.884 1168 Q CB -0.534 28.007 28.738 -0.329 0.000 0.933 1168 Q HN 0.772 nan 8.270 nan 0.000 0.460 1169 Y N 0.250 120.543 120.300 -0.011 0.000 2.457 1169 Y HA 0.279 4.829 4.550 0.000 0.000 0.263 1169 Y C 0.312 176.204 175.900 -0.013 0.000 1.164 1169 Y CA -0.559 57.534 58.100 -0.013 0.000 1.274 1169 Y CB 1.146 39.595 38.460 -0.018 0.000 1.097 1169 Y HN -0.108 nan 8.280 nan 0.000 0.523 1170 V N 2.430 122.407 119.914 0.104 0.000 2.439 1170 V HA 0.248 4.368 4.120 0.000 0.000 0.282 1170 V C -2.162 173.949 176.094 0.029 0.000 1.039 1170 V CA -2.559 59.777 62.300 0.061 0.000 0.913 1170 V CB 1.049 32.899 31.823 0.046 0.000 0.983 1170 V HN -0.052 nan 8.190 nan 0.000 0.460 1171 P HA 0.022 nan 4.420 nan 0.000 0.262 1171 P C 0.471 177.775 177.300 0.007 0.000 1.182 1171 P CA 0.160 63.268 63.100 0.014 0.000 0.761 1171 P CB 0.446 32.154 31.700 0.014 0.000 0.795 1172 D N 3.279 123.679 120.400 -0.000 0.000 2.157 1172 D HA -0.230 4.410 4.640 0.000 0.000 0.191 1172 D C 1.575 177.874 176.300 -0.001 0.000 1.004 1172 D CA 1.451 55.448 54.000 -0.004 0.000 0.854 1172 D CB -0.277 40.520 40.800 -0.006 0.000 0.936 1172 D HN 0.591 nan 8.370 nan 0.000 0.446 1173 E N 1.283 121.484 120.200 0.002 0.000 2.396 1173 E HA -0.202 4.148 4.350 0.000 0.000 0.200 1173 E C 1.150 177.752 176.600 0.005 0.000 1.023 1173 E CA 0.869 57.271 56.400 0.003 0.000 0.857 1173 E CB -0.447 29.255 29.700 0.004 0.000 0.775 1173 E HN 0.447 nan 8.360 nan 0.000 0.525 1174 E N 0.263 120.467 120.200 0.006 0.000 2.474 1174 E HA 0.201 4.551 4.350 0.000 0.000 0.194 1174 E C 0.232 176.837 176.600 0.009 0.000 1.041 1174 E CA -0.197 56.209 56.400 0.009 0.000 0.874 1174 E CB 0.326 30.034 29.700 0.012 0.000 0.914 1174 E HN 0.274 nan 8.360 nan 0.000 0.498 1175 I N 2.285 122.857 120.570 0.004 0.000 2.308 1175 I HA 0.010 4.180 4.170 0.000 0.000 0.293 1175 I C 1.015 177.132 176.117 -0.001 0.000 1.078 1175 I CA -0.360 60.940 61.300 -0.000 0.000 1.292 1175 I CB 0.778 38.773 38.000 -0.009 0.000 1.423 1175 I HN 0.048 nan 8.210 nan 0.000 0.493 1176 I N 4.531 125.103 120.570 0.003 0.000 2.406 1176 I HA 0.011 4.181 4.170 0.000 0.000 0.249 1176 I C 0.979 177.096 176.117 0.000 0.000 1.122 1176 I CA 1.256 62.558 61.300 0.004 0.000 1.431 1176 I CB -0.722 37.284 38.000 0.011 0.000 1.087 1176 I HN 0.565 nan 8.210 nan 0.000 0.424 1177 K N 0.811 121.208 120.400 -0.005 0.000 2.525 1177 K HA 0.499 4.819 4.320 0.000 0.000 0.254 1177 K C -0.943 175.640 176.600 -0.027 0.000 0.934 1177 K CA -0.602 55.679 56.287 -0.010 0.000 0.802 1177 K CB 2.402 34.900 32.500 -0.004 0.000 1.295 1177 K HN -0.113 nan 8.250 nan 0.000 0.433 1178 R N 1.907 122.384 120.500 -0.038 0.000 2.664 1178 R HA 0.395 4.735 4.340 0.000 0.000 0.286 1178 R C -1.230 175.024 176.300 -0.077 0.000 0.967 1178 R CA -0.835 55.217 56.100 -0.080 0.000 0.933 1178 R CB 2.039 32.283 30.300 -0.094 0.000 1.146 1178 R HN 0.748 nan 8.270 nan 0.000 0.468 1179 E N 2.482 122.603 120.200 -0.132 0.000 2.451 1179 E HA 0.142 4.492 4.350 0.000 0.000 0.295 1179 E C -1.561 174.964 176.600 -0.124 0.000 0.966 1179 E CA -0.536 55.821 56.400 -0.071 0.000 0.808 1179 E CB 0.944 30.638 29.700 -0.010 0.000 1.242 1179 E HN 0.324 nan 8.360 nan 0.000 0.412 1180 F N 3.494 123.443 119.950 -0.002 0.000 2.412 1180 F HA 0.410 4.937 4.527 0.000 0.000 0.348 1180 F C 0.077 175.872 175.800 -0.008 0.000 1.102 1180 F CA 0.011 58.009 58.000 -0.005 0.000 1.196 1180 F CB 0.784 39.781 39.000 -0.004 0.000 1.144 1180 F HN 0.266 nan 8.300 nan 0.000 0.541 1181 L N 3.319 124.639 121.223 0.163 0.000 2.381 1181 L HA 0.386 4.727 4.340 0.000 0.000 0.268 1181 L C -0.545 176.369 176.870 0.073 0.000 0.997 1181 L CA -1.048 53.843 54.840 0.085 0.000 0.818 1181 L CB 1.986 44.062 42.059 0.029 0.000 1.310 1181 L HN 0.415 nan 8.230 nan 0.000 0.416 1182 E N 4.343 124.570 120.200 0.045 0.000 1.996 1182 E HA 0.355 4.706 4.350 0.000 0.000 0.280 1182 E C -0.799 175.805 176.600 0.006 0.000 1.092 1182 E CA -0.165 56.250 56.400 0.025 0.000 0.862 1182 E CB 1.089 30.797 29.700 0.014 0.000 1.066 1182 E HN 0.383 nan 8.360 nan 0.000 0.396 1183 L N 2.422 123.644 121.223 -0.001 0.000 2.325 1183 L HA 0.327 4.667 4.340 0.000 0.000 0.279 1183 L C 0.832 177.690 176.870 -0.021 0.000 1.054 1183 L CA -0.768 54.061 54.840 -0.019 0.000 0.804 1183 L CB 1.183 43.221 42.059 -0.033 0.000 1.200 1183 L HN 0.245 nan 8.230 nan 0.000 0.436 1184 K N 1.585 121.969 120.400 -0.027 0.000 2.527 1184 K HA 0.058 4.378 4.320 0.000 0.000 0.278 1184 K C 1.081 177.665 176.600 -0.026 0.000 0.981 1184 K CA 1.003 57.275 56.287 -0.026 0.000 1.009 1184 K CB 0.348 32.829 32.500 -0.032 0.000 0.895 1184 K HN 0.821 nan 8.250 nan 0.000 0.493 1185 G N 2.984 111.772 108.800 -0.020 0.000 2.189 1185 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 1185 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 1185 G C -0.028 174.865 174.900 -0.012 0.000 0.975 1185 G CA 0.484 45.574 45.100 -0.016 0.000 0.644 1185 G HN 0.495 nan 8.290 nan 0.000 0.537 1186 I N 1.253 121.816 120.570 -0.012 0.000 2.406 1186 I HA 0.344 4.514 4.170 0.000 0.000 0.290 1186 I C 0.468 176.584 176.117 -0.002 0.000 0.999 1186 I CA -1.019 60.277 61.300 -0.007 0.000 1.124 1186 I CB 1.449 39.442 38.000 -0.012 0.000 1.289 1186 I HN -0.078 nan 8.210 nan 0.000 0.441 1187 D N 3.269 123.670 120.400 0.002 0.000 2.106 1187 D HA -0.055 4.585 4.640 0.000 0.000 0.203 1187 D C 0.274 176.576 176.300 0.003 0.000 0.977 1187 D CA 1.074 55.075 54.000 0.000 0.000 0.844 1187 D CB 0.482 41.282 40.800 0.000 0.000 1.002 1187 D HN 0.454 nan 8.370 nan 0.000 0.461 1188 E N 2.275 122.482 120.200 0.011 0.000 2.351 1188 E HA 0.165 4.515 4.350 0.000 0.000 0.266 1188 E C -2.176 174.451 176.600 0.044 0.000 1.031 1188 E CA -1.659 54.753 56.400 0.020 0.000 0.911 1188 E CB 0.441 30.161 29.700 0.033 0.000 0.986 1188 E HN 0.085 nan 8.360 nan 0.000 0.446 1189 P HA -0.053 nan 4.420 nan 0.000 0.265 1189 P C -0.595 176.845 177.300 0.233 0.000 1.187 1189 P CA 0.109 63.280 63.100 0.118 0.000 0.766 1189 P CB 0.534 32.275 31.700 0.067 0.000 0.820 1190 V N 4.497 124.523 119.914 0.186 0.000 2.370 1190 V HA 0.253 4.373 4.120 0.000 0.000 0.279 1190 V C 0.316 176.427 176.094 0.028 0.000 1.029 1190 V CA -0.650 61.717 62.300 0.113 0.000 0.870 1190 V CB 1.118 32.944 31.823 0.004 0.000 0.984 1190 V HN 0.523 nan 8.190 nan 0.000 0.451 1191 M N 6.393 125.915 119.600 -0.130 0.000 2.251 1191 M HA 0.329 4.809 4.480 0.000 0.000 0.346 1191 M C 0.268 176.418 176.300 -0.250 0.000 1.499 1191 M CA 0.291 55.280 55.300 -0.518 0.000 1.128 1191 M CB 0.278 32.521 32.600 -0.595 0.000 1.809 1191 M HN 0.880 nan 8.290 nan 0.000 0.464 1192 T N 2.572 116.991 114.554 -0.224 0.000 2.918 1192 T HA 0.806 5.156 4.350 0.000 0.000 0.286 1192 T C -0.814 173.824 174.700 -0.104 0.000 1.026 1192 T CA -0.883 61.149 62.100 -0.113 0.000 1.031 1192 T CB 1.020 69.847 68.868 -0.068 0.000 1.046 1192 T HN 0.749 nan 8.240 nan 0.000 0.479 1193 C N 2.502 121.769 119.300 -0.054 0.000 2.397 1193 C HA 0.615 5.076 4.460 0.000 0.000 0.325 1193 C C 0.085 175.069 174.990 -0.011 0.000 1.201 1193 C CA -0.930 58.065 59.018 -0.039 0.000 1.377 1193 C CB 0.754 28.475 27.740 -0.032 0.000 2.038 1193 C HN 0.868 nan 8.230 nan 0.000 0.457 1194 V N 5.324 125.234 119.914 -0.007 0.000 2.461 1194 V HA 0.348 4.468 4.120 0.000 0.000 0.275 1194 V C 0.366 176.469 176.094 0.015 0.000 1.047 1194 V CA 0.042 62.348 62.300 0.010 0.000 0.955 1194 V CB 0.665 32.494 31.823 0.010 0.000 0.988 1194 V HN 0.798 nan 8.190 nan 0.000 0.471 1195 I N 1.863 122.449 120.570 0.027 0.000 2.577 1195 I HA 0.600 4.771 4.170 0.000 0.000 0.305 1195 I C 0.208 176.344 176.117 0.032 0.000 0.986 1195 I CA -0.817 60.499 61.300 0.026 0.000 1.189 1195 I CB 1.383 39.400 38.000 0.029 0.000 1.355 1195 I HN 0.502 nan 8.210 nan 0.000 0.476 1196 N N 6.427 125.142 118.700 0.024 0.000 2.440 1196 N HA 0.120 4.860 4.740 0.000 0.000 0.265 1196 N C -1.530 173.996 175.510 0.027 0.000 1.239 1196 N CA -1.682 51.382 53.050 0.023 0.000 0.909 1196 N CB 0.552 39.049 38.487 0.016 0.000 1.066 1196 N HN 0.475 nan 8.380 nan 0.000 0.474 1197 P HA -0.090 nan 4.420 nan 0.000 0.234 1197 P C -0.195 177.112 177.300 0.011 0.000 1.167 1197 P CA 0.910 64.029 63.100 0.032 0.000 0.763 1197 P CB 0.438 32.163 31.700 0.041 0.000 0.835 1198 N N -0.338 118.367 118.700 0.008 0.000 2.400 1198 N HA 0.251 4.991 4.740 0.000 0.000 0.228 1198 N C 1.164 176.675 175.510 0.001 0.000 1.023 1198 N CA 0.436 53.486 53.050 0.000 0.000 1.150 1198 N CB -0.037 38.450 38.487 0.000 0.000 1.452 1198 N HN 0.116 nan 8.380 nan 0.000 0.605 1199 M N -1.727 117.875 119.600 0.004 0.000 3.343 1199 M HA 0.315 4.796 4.480 0.000 0.000 0.282 1199 M C -2.182 174.120 176.300 0.004 0.000 0.848 1199 M CA -0.121 55.181 55.300 0.004 0.000 0.914 1199 M CB -0.179 32.422 32.600 0.001 0.000 1.720 1199 M HN 0.181 nan 8.290 nan 0.000 0.576 1200 L N 0.000 121.226 121.223 0.004 0.000 2.949 1200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1200 L CA 0.000 nan 54.840 nan 0.000 0.813 1200 L CB 0.000 nan 42.059 nan 0.000 0.961 1200 L HN 0.000 nan 8.230 nan 0.000 0.502