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 1w6n_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ASGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDDGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.610 177.584 0.043 0.000 1.274 1001 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1001 A CB 0.000 19.020 19.000 0.033 0.000 0.831 1002 S N -1.388 114.341 115.700 0.048 0.000 3.379 1002 S HA 0.757 5.227 4.470 -0.000 0.000 0.273 1002 S C 0.572 175.207 174.600 0.059 0.000 1.027 1002 S CA 0.286 58.524 58.200 0.064 0.000 1.098 1002 S CB 1.044 64.290 63.200 0.077 0.000 1.317 1002 S HN 1.345 nan 8.310 nan 0.000 0.715 1003 G N 0.298 109.141 108.800 0.072 0.000 2.667 1003 G HA2 0.583 4.543 3.960 -0.000 0.000 0.310 1003 G HA3 0.583 4.543 3.960 -0.000 0.000 0.310 1003 G C -1.097 173.831 174.900 0.047 0.000 1.259 1003 G CA -0.773 44.364 45.100 0.061 0.000 1.019 1003 G HN 0.659 nan 8.290 nan 0.000 0.496 1004 L N 0.007 121.249 121.223 0.032 0.000 2.514 1004 L HA 0.409 4.749 4.340 -0.000 0.000 0.280 1004 L C -0.249 176.624 176.870 0.004 0.000 1.223 1004 L CA 0.394 55.246 54.840 0.020 0.000 0.864 1004 L CB 0.890 42.959 42.059 0.016 0.000 1.118 1004 L HN 0.145 nan 8.230 nan 0.000 0.494 1005 V N 5.248 125.157 119.914 -0.009 0.000 2.525 1005 V HA 0.802 4.921 4.120 -0.000 0.000 0.299 1005 V C -0.154 175.903 176.094 -0.061 0.000 1.034 1005 V CA -0.232 62.027 62.300 -0.069 0.000 0.863 1005 V CB 1.211 33.033 31.823 -0.001 0.000 0.999 1005 V HN 1.035 nan 8.190 nan 0.000 0.423 1006 A N 3.813 126.559 122.820 -0.123 0.000 2.343 1006 A HA 0.955 5.275 4.320 -0.000 0.000 0.316 1006 A C -0.099 177.446 177.584 -0.065 0.000 1.104 1006 A CA -0.346 51.659 52.037 -0.054 0.000 0.768 1006 A CB 1.762 20.781 19.000 0.031 0.000 1.213 1006 A HN 1.037 nan 8.150 nan 0.000 0.456 1007 S N 1.417 117.113 115.700 -0.006 0.000 2.671 1007 S HA 0.679 5.149 4.470 -0.000 0.000 0.299 1007 S C -0.149 174.449 174.600 -0.003 0.000 1.116 1007 S CA -0.556 57.675 58.200 0.053 0.000 0.912 1007 S CB 0.994 64.262 63.200 0.114 0.000 1.130 1007 S HN 1.049 nan 8.310 nan 0.000 0.501 1008 N N -0.802 117.907 118.700 0.015 0.000 2.776 1008 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 1008 N C 0.140 175.616 175.510 -0.058 0.000 1.111 1008 N CA 0.760 53.800 53.050 -0.017 0.000 0.711 1008 N CB -2.111 36.358 38.487 -0.030 0.000 1.065 1008 N HN 0.483 nan 8.380 nan 0.000 0.556 1009 L N 0.053 121.248 121.223 -0.046 0.000 2.141 1009 L HA 0.005 4.344 4.340 -0.000 0.000 0.209 1009 L C 1.285 178.139 176.870 -0.026 0.000 1.094 1009 L CA 1.380 56.174 54.840 -0.076 0.000 0.763 1009 L CB -0.688 41.386 42.059 0.024 0.000 0.908 1009 L HN 0.568 nan 8.230 nan 0.000 0.437 1010 N N -0.544 118.161 118.700 0.009 0.000 2.716 1010 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 1010 N C -0.332 175.219 175.510 0.068 0.000 1.033 1010 N CA 0.222 53.291 53.050 0.033 0.000 0.727 1010 N CB -1.037 37.460 38.487 0.016 0.000 0.950 1010 N HN 0.169 nan 8.380 nan 0.000 0.541 1011 L N 0.467 121.743 121.223 0.088 0.000 2.369 1011 L HA 0.369 4.708 4.340 -0.000 0.000 0.279 1011 L C 0.438 177.448 176.870 0.234 0.000 1.108 1011 L CA 0.118 55.044 54.840 0.144 0.000 0.852 1011 L CB 0.486 42.625 42.059 0.133 0.000 1.169 1011 L HN 0.078 nan 8.230 nan 0.000 0.452 1012 K N 5.889 126.425 120.400 0.227 0.000 2.132 1012 K HA 0.547 4.866 4.320 -0.000 0.000 0.241 1012 K C -2.430 174.304 176.600 0.223 0.000 1.000 1012 K CA -1.986 54.449 56.287 0.245 0.000 0.911 1012 K CB 0.524 33.097 32.500 0.121 0.000 1.093 1012 K HN 0.308 nan 8.250 nan 0.000 0.460 1013 P HA 0.013 nan 4.420 nan 0.000 0.264 1013 P C 0.290 177.539 177.300 -0.085 0.000 1.183 1013 P CA 1.115 64.069 63.100 -0.244 0.000 0.763 1013 P CB 0.502 32.015 31.700 -0.311 0.000 0.807 1014 G N 1.636 110.389 108.800 -0.078 0.000 2.241 1014 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 1014 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 1014 G C 0.238 175.149 174.900 0.018 0.000 0.998 1014 G CA -0.188 44.894 45.100 -0.029 0.000 0.621 1014 G HN 0.540 nan 8.290 nan 0.000 0.519 1018 R N 4.284 124.676 120.500 -0.180 0.000 2.343 1018 R HA 0.857 5.197 4.340 -0.000 0.000 0.320 1018 R C -1.779 174.431 176.300 -0.149 0.000 0.956 1018 R CA -0.546 55.474 56.100 -0.132 0.000 0.836 1018 R CB 1.565 31.805 30.300 -0.100 0.000 1.151 1018 R HN 0.522 nan 8.270 nan 0.000 0.450 1019 V N 5.487 125.358 119.914 -0.072 0.000 2.444 1019 V HA 0.462 4.582 4.120 -0.000 0.000 0.294 1019 V C -0.258 175.895 176.094 0.099 0.000 1.022 1019 V CA -0.789 61.506 62.300 -0.009 0.000 0.850 1019 V CB 1.561 33.414 31.823 0.049 0.000 0.992 1019 V HN 0.714 nan 8.190 nan 0.000 0.426 1020 R N 2.810 123.339 120.500 0.048 0.000 2.562 1020 R HA 0.807 5.147 4.340 -0.000 0.000 0.298 1020 R C -0.172 176.068 176.300 -0.101 0.000 0.961 1020 R CA -0.161 55.976 56.100 0.060 0.000 0.881 1020 R CB 2.048 32.348 30.300 -0.001 0.000 1.159 1020 R HN 0.923 nan 8.270 nan 0.000 0.450 1021 G N 1.886 110.561 108.800 -0.208 0.000 2.649 1021 G HA2 0.257 4.217 3.960 -0.000 0.000 0.290 1021 G HA3 0.257 4.217 3.960 -0.000 0.000 0.290 1021 G C -1.598 172.942 174.900 -0.601 0.000 1.426 1021 G CA -0.699 43.862 45.100 -0.899 0.000 0.794 1021 G HN 0.545 nan 8.290 nan 0.000 0.483 1022 E N -0.180 119.659 120.200 -0.601 0.000 2.156 1022 E HA 0.444 4.794 4.350 -0.000 0.000 0.279 1022 E C -0.475 176.041 176.600 -0.139 0.000 0.965 1022 E CA -0.585 55.674 56.400 -0.236 0.000 0.789 1022 E CB 2.519 32.113 29.700 -0.177 0.000 1.098 1022 E HN 0.194 nan 8.360 nan 0.000 0.397 1023 V N 3.013 122.973 119.914 0.077 0.000 2.488 1023 V HA 0.205 4.324 4.120 -0.000 0.000 0.277 1023 V C 0.582 176.673 176.094 -0.006 0.000 1.046 1023 V CA -0.515 61.857 62.300 0.120 0.000 0.986 1023 V CB 0.871 32.834 31.823 0.233 0.000 0.989 1023 V HN 0.810 nan 8.190 nan 0.000 0.475 1024 A N 7.303 130.093 122.820 -0.050 0.000 2.555 1024 A HA 0.257 4.577 4.320 -0.000 0.000 0.233 1024 A C -1.127 176.397 177.584 -0.101 0.000 1.060 1024 A CA -0.558 51.436 52.037 -0.073 0.000 0.759 1024 A CB -0.251 18.709 19.000 -0.067 0.000 0.995 1024 A HN 0.741 nan 8.150 nan 0.000 0.506 1025 P HA -0.108 nan 4.420 nan 0.000 0.218 1025 P C 0.017 177.266 177.300 -0.085 0.000 1.148 1025 P CA 1.798 64.862 63.100 -0.060 0.000 0.822 1025 P CB 0.046 31.723 31.700 -0.037 0.000 0.784 1026 D N -2.100 118.242 120.400 -0.096 0.000 2.772 1026 D HA 0.315 4.955 4.640 -0.000 0.000 0.272 1026 D C -0.036 176.175 176.300 -0.148 0.000 1.314 1026 D CA -0.831 53.109 54.000 -0.099 0.000 0.835 1026 D CB -0.796 39.970 40.800 -0.057 0.000 1.080 1026 D HN -0.025 nan 8.370 nan 0.000 0.482 1027 A N 0.687 123.341 122.820 -0.276 0.000 2.540 1027 A HA 0.145 4.465 4.320 -0.000 0.000 0.239 1027 A C 1.093 178.479 177.584 -0.331 0.000 1.061 1027 A CA 0.058 51.865 52.037 -0.384 0.000 0.758 1027 A CB 0.523 19.064 19.000 -0.766 0.000 0.991 1027 A HN 0.245 nan 8.150 nan 0.000 0.502 1028 K N 0.342 120.716 120.400 -0.043 0.000 2.365 1028 K HA 0.191 4.511 4.320 -0.000 0.000 0.195 1028 K C 0.040 176.855 176.600 0.359 0.000 1.079 1028 K CA 1.004 57.361 56.287 0.116 0.000 0.979 1028 K CB 0.355 32.879 32.500 0.041 0.000 0.929 1028 K HN 0.993 nan 8.250 nan 0.000 0.523 1029 S N -0.118 115.824 115.700 0.404 0.000 2.712 1029 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 1029 S C -1.498 173.310 174.600 0.346 0.000 1.025 1029 S CA -1.250 57.186 58.200 0.393 0.000 0.861 1029 S CB 0.294 63.563 63.200 0.115 0.000 1.091 1029 S HN 0.186 nan 8.310 nan 0.000 0.457 1030 F N -0.268 119.727 119.950 0.075 0.000 2.643 1030 F HA 0.954 5.481 4.527 -0.000 0.000 0.314 1030 F C -1.775 173.952 175.800 -0.122 0.000 1.096 1030 F CA -1.156 56.852 58.000 0.013 0.000 0.953 1030 F CB 1.130 40.163 39.000 0.054 0.000 1.345 1030 F HN 0.587 nan 8.300 nan 0.000 0.468 1031 V N 2.442 122.479 119.914 0.204 0.000 2.925 1031 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 1031 V C -0.958 175.271 176.094 0.225 0.000 1.104 1031 V CA -0.838 61.471 62.300 0.015 0.000 0.954 1031 V CB 2.116 33.967 31.823 0.047 0.000 1.022 1031 V HN 0.814 nan 8.190 nan 0.000 0.427 1032 L N 4.079 125.407 121.223 0.174 0.000 2.372 1032 L HA 0.578 4.918 4.340 -0.000 0.000 0.274 1032 L C -0.812 176.169 176.870 0.184 0.000 0.988 1032 L CA -0.485 54.493 54.840 0.230 0.000 0.833 1032 L CB 1.907 44.129 42.059 0.272 0.000 1.236 1032 L HN 0.572 nan 8.230 nan 0.000 0.410 1033 N N 4.688 123.505 118.700 0.194 0.000 2.399 1033 N HA 0.701 5.440 4.740 -0.000 0.000 0.295 1033 N C -1.018 174.603 175.510 0.186 0.000 1.048 1033 N CA -0.332 52.870 53.050 0.254 0.000 0.886 1033 N CB 2.628 41.338 38.487 0.373 0.000 1.185 1033 N HN 0.417 nan 8.380 nan 0.000 0.487 1034 L N 0.744 122.084 121.223 0.194 0.000 2.401 1034 L HA 0.845 5.185 4.340 -0.000 0.000 0.266 1034 L C 0.700 177.671 176.870 0.168 0.000 0.991 1034 L CA -0.660 54.265 54.840 0.140 0.000 0.818 1034 L CB 2.201 44.289 42.059 0.048 0.000 1.321 1034 L HN 0.685 nan 8.230 nan 0.000 0.413 1035 G N 1.233 110.133 108.800 0.166 0.000 2.399 1035 G HA2 0.050 4.010 3.960 -0.000 0.000 0.256 1035 G HA3 0.050 4.010 3.960 -0.000 0.000 0.256 1035 G C -0.420 174.524 174.900 0.073 0.000 1.236 1035 G CA -0.088 45.066 45.100 0.089 0.000 0.914 1035 G HN 0.525 nan 8.290 nan 0.000 0.482 1036 K N -0.141 120.264 120.400 0.009 0.000 2.098 1036 K HA 0.212 4.532 4.320 -0.000 0.000 0.203 1036 K C 0.383 176.946 176.600 -0.061 0.000 1.051 1036 K CA 2.031 58.310 56.287 -0.013 0.000 0.957 1036 K CB 0.008 32.489 32.500 -0.032 0.000 0.738 1036 K HN 0.659 nan 8.250 nan 0.000 0.447 1037 D N -2.561 117.698 120.400 -0.234 0.000 2.779 1037 D HA -0.027 4.613 4.640 -0.000 0.000 0.331 1037 D C 0.391 176.149 176.300 -0.902 0.000 1.331 1037 D CA -0.204 53.438 54.000 -0.597 0.000 0.866 1037 D CB 0.654 41.256 40.800 -0.331 0.000 1.409 1037 D HN -0.089 nan 8.370 nan 0.000 0.486 1038 S N -0.838 114.244 115.700 -1.030 0.000 2.440 1038 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 1038 S C 0.727 175.142 174.600 -0.309 0.000 1.010 1038 S CA 0.958 58.791 58.200 -0.611 0.000 0.972 1038 S CB -0.625 62.390 63.200 -0.310 0.000 0.774 1038 S HN 0.489 nan 8.310 nan 0.000 0.501 1039 N N 1.668 120.197 118.700 -0.285 0.000 2.205 1039 N HA 0.168 4.908 4.740 -0.000 0.000 0.201 1039 N C -0.675 174.708 175.510 -0.212 0.000 1.128 1039 N CA 0.053 52.959 53.050 -0.239 0.000 0.867 1039 N CB 0.168 38.539 38.487 -0.193 0.000 0.996 1039 N HN 0.438 nan 8.380 nan 0.000 0.503 1040 N N 1.175 119.766 118.700 -0.183 0.000 2.716 1040 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 1040 N C -1.076 174.402 175.510 -0.054 0.000 1.170 1040 N CA -0.125 52.860 53.050 -0.109 0.000 0.807 1040 N CB 1.744 40.179 38.487 -0.087 0.000 1.183 1040 N HN -0.000 nan 8.380 nan 0.000 0.524 1041 L N 1.183 122.401 121.223 -0.009 0.000 2.296 1041 L HA 0.401 4.740 4.340 -0.000 0.000 0.286 1041 L C 1.727 178.689 176.870 0.154 0.000 1.023 1041 L CA -0.862 54.035 54.840 0.095 0.000 0.812 1041 L CB 1.537 43.689 42.059 0.155 0.000 1.223 1041 L HN 0.528 nan 8.230 nan 0.000 0.421 1042 C N 1.596 120.986 119.300 0.151 0.000 2.563 1042 C HA 0.398 4.858 4.460 -0.000 0.000 0.268 1042 C C 0.307 175.486 174.990 0.315 0.000 1.365 1042 C CA -0.267 58.878 59.018 0.212 0.000 1.754 1042 C CB -0.571 27.243 27.740 0.124 0.000 1.932 1042 C HN 0.637 nan 8.230 nan 0.000 0.536 1043 L N 0.721 122.081 121.223 0.228 0.000 2.580 1043 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 1043 L C -1.230 175.757 176.870 0.194 0.000 0.955 1043 L CA -0.445 54.487 54.840 0.153 0.000 0.886 1043 L CB 0.931 43.052 42.059 0.103 0.000 1.263 1043 L HN 0.398 nan 8.230 nan 0.000 0.406 1044 H N 4.910 124.019 119.070 0.065 0.000 2.690 1044 H HA 0.412 4.968 4.556 -0.000 0.000 0.280 1044 H C -1.687 173.642 175.328 0.002 0.000 1.138 1044 H CA -0.460 55.661 56.048 0.121 0.000 1.241 1044 H CB 0.559 30.470 29.762 0.247 0.000 1.394 1044 H HN 0.490 nan 8.280 nan 0.000 0.489 1045 F N 5.445 125.198 119.950 -0.328 0.000 2.375 1045 F HA 0.280 4.807 4.527 -0.001 0.000 0.362 1045 F C -0.428 175.036 175.800 -0.560 0.000 1.129 1045 F CA -0.403 57.386 58.000 -0.352 0.000 1.154 1045 F CB 0.254 39.140 39.000 -0.190 0.000 1.205 1045 F HN 0.669 nan 8.300 nan 0.000 0.513 1046 N N 7.925 126.006 118.700 -1.033 0.000 2.746 1046 N HA 0.355 5.094 4.740 -0.000 0.000 0.250 1046 N C -2.951 171.980 175.510 -0.964 0.000 1.146 1046 N CA -1.889 50.582 53.050 -0.964 0.000 0.828 1046 N CB 1.098 39.143 38.487 -0.737 0.000 1.158 1046 N HN 0.214 nan 8.380 nan 0.000 0.519 1047 P HA 0.137 nan 4.420 nan 0.000 0.276 1047 P C -1.037 175.872 177.300 -0.650 0.000 1.253 1047 P CA 0.148 62.608 63.100 -1.067 0.000 0.766 1047 P CB 0.529 31.132 31.700 -1.828 0.000 0.845 1048 R N 3.437 123.727 120.500 -0.350 0.000 2.288 1048 R HA 0.340 4.679 4.340 -0.000 0.000 0.326 1048 R C 0.358 176.433 176.300 -0.375 0.000 0.959 1048 R CA -0.386 55.561 56.100 -0.254 0.000 0.834 1048 R CB 0.497 30.685 30.300 -0.186 0.000 1.157 1048 R HN 0.415 nan 8.270 nan 0.000 0.470 1049 F N 0.913 120.819 119.950 -0.073 0.000 2.149 1049 F HA -0.008 4.519 4.527 -0.000 0.000 0.294 1049 F C 1.109 176.795 175.800 -0.189 0.000 1.095 1049 F CA 0.753 58.666 58.000 -0.145 0.000 1.276 1049 F CB 0.235 39.263 39.000 0.046 0.000 1.023 1049 F HN 0.436 nan 8.300 nan 0.000 0.480 1050 N N -0.093 118.652 118.700 0.075 0.000 2.827 1050 N HA 0.513 5.253 4.740 -0.000 0.000 0.240 1050 N C -1.801 173.677 175.510 -0.055 0.000 1.352 1050 N CA -0.056 52.982 53.050 -0.020 0.000 0.760 1050 N CB 0.525 39.013 38.487 0.001 0.000 1.426 1050 N HN 0.100 nan 8.380 nan 0.000 0.561 1051 A N 2.047 124.806 122.820 -0.102 0.000 2.577 1051 A HA 0.428 4.748 4.320 -0.000 0.000 0.297 1051 A C -0.180 177.307 177.584 -0.162 0.000 1.060 1051 A CA -0.409 51.502 52.037 -0.211 0.000 0.697 1051 A CB 0.677 19.551 19.000 -0.210 0.000 1.281 1051 A HN 0.755 nan 8.150 nan 0.000 0.402 1052 H N 0.707 119.744 119.070 -0.055 0.000 2.820 1052 H HA -0.247 4.309 4.556 -0.000 0.000 0.295 1052 H C 1.477 176.763 175.328 -0.070 0.000 1.187 1052 H CA 2.169 58.179 56.048 -0.064 0.000 1.144 1052 H CB -1.397 28.315 29.762 -0.083 0.000 1.354 1052 H HN 2.541 nan 8.280 nan 0.000 0.395 1053 G N -0.496 108.300 108.800 -0.006 0.000 2.199 1053 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 1053 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 1053 G C -0.078 174.791 174.900 -0.052 0.000 0.982 1053 G CA 0.364 45.449 45.100 -0.026 0.000 0.632 1053 G HN 0.525 nan 8.290 nan 0.000 0.529 1054 D N 0.933 121.294 120.400 -0.064 0.000 2.177 1054 D HA 0.624 5.264 4.640 -0.000 0.000 0.247 1054 D C 0.190 176.396 176.300 -0.157 0.000 1.063 1054 D CA 0.668 54.600 54.000 -0.114 0.000 0.867 1054 D CB 1.648 42.372 40.800 -0.127 0.000 1.168 1054 D HN 0.640 nan 8.370 nan 0.000 0.445 1055 A N 2.596 125.297 122.820 -0.199 0.000 2.310 1055 A HA 0.400 4.719 4.320 -0.000 0.000 0.304 1055 A C -0.135 177.198 177.584 -0.418 0.000 1.231 1055 A CA -0.675 51.218 52.037 -0.241 0.000 0.799 1055 A CB 0.259 19.161 19.000 -0.162 0.000 1.162 1055 A HN 0.542 nan 8.150 nan 0.000 0.486 1056 N N 0.568 118.834 118.700 -0.723 0.000 2.671 1056 N HA -0.141 4.599 4.740 -0.000 0.000 0.261 1056 N C -0.256 174.544 175.510 -1.183 0.000 1.053 1056 N CA 1.816 53.912 53.050 -1.590 0.000 0.732 1056 N CB -0.860 37.012 38.487 -1.025 0.000 0.887 1056 N HN 1.091 nan 8.380 nan 0.000 0.546 1057 T N -1.415 112.690 114.554 -0.748 0.000 2.952 1057 T HA 0.645 4.995 4.350 -0.000 0.000 0.305 1057 T C -0.187 174.465 174.700 -0.081 0.000 1.064 1057 T CA -0.859 61.105 62.100 -0.227 0.000 1.008 1057 T CB 1.030 69.772 68.868 -0.209 0.000 1.078 1057 T HN 0.190 nan 8.240 nan 0.000 0.459 1058 I N 4.309 124.860 120.570 -0.031 0.000 2.337 1058 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 1058 I C -0.250 175.685 176.117 -0.304 0.000 1.046 1058 I CA -0.721 60.425 61.300 -0.256 0.000 1.324 1058 I CB 1.279 39.122 38.000 -0.261 0.000 1.409 1058 I HN 0.383 nan 8.210 nan 0.000 0.494 1059 V N 6.382 126.076 119.914 -0.367 0.000 2.459 1059 V HA 0.370 4.489 4.120 -0.000 0.000 0.295 1059 V C -0.228 175.673 176.094 -0.322 0.000 1.029 1059 V CA -0.434 61.696 62.300 -0.283 0.000 0.874 1059 V CB 1.644 33.321 31.823 -0.243 0.000 0.985 1059 V HN 0.808 nan 8.190 nan 0.000 0.438 1060 C N 4.486 123.653 119.300 -0.223 0.000 2.561 1060 C HA 0.790 5.250 4.460 -0.000 0.000 0.319 1060 C C 0.050 174.909 174.990 -0.219 0.000 1.198 1060 C CA -0.556 58.276 59.018 -0.310 0.000 1.665 1060 C CB 1.653 29.129 27.740 -0.440 0.000 2.258 1060 C HN 0.949 nan 8.230 nan 0.000 0.493 1061 N N -0.024 118.572 118.700 -0.172 0.000 2.934 1061 N HA 0.586 5.326 4.740 -0.000 0.000 0.253 1061 N C -1.071 174.678 175.510 0.398 0.000 1.466 1061 N CA -0.173 53.014 53.050 0.229 0.000 0.858 1061 N CB 2.291 40.884 38.487 0.177 0.000 1.459 1061 N HN 0.802 nan 8.380 nan 0.000 0.532 1062 S N -0.216 115.840 115.700 0.593 0.000 2.648 1062 S HA 0.688 5.158 4.470 -0.000 0.000 0.305 1062 S C -0.721 174.107 174.600 0.379 0.000 1.094 1062 S CA -0.706 57.792 58.200 0.496 0.000 0.983 1062 S CB 2.279 65.746 63.200 0.445 0.000 1.101 1062 S HN 0.529 nan 8.310 nan 0.000 0.514 1063 K N 0.722 121.219 120.400 0.162 0.000 2.613 1063 K HA 0.288 4.608 4.320 -0.000 0.000 0.248 1063 K C -2.124 174.425 176.600 -0.085 0.000 0.959 1063 K CA -0.315 55.908 56.287 -0.105 0.000 0.855 1063 K CB 1.265 33.492 32.500 -0.456 0.000 1.143 1063 K HN 0.715 nan 8.250 nan 0.000 0.437 1064 D N 3.778 124.134 120.400 -0.075 0.000 2.392 1064 D HA 0.110 4.750 4.640 -0.000 0.000 0.228 1064 D C -0.563 175.681 176.300 -0.094 0.000 1.074 1064 D CA 0.118 54.086 54.000 -0.054 0.000 0.838 1064 D CB 1.052 41.846 40.800 -0.009 0.000 1.067 1064 D HN 0.771 nan 8.370 nan 0.000 0.511 1065 D N 3.247 123.586 120.400 -0.102 0.000 2.686 1065 D HA -0.209 4.431 4.640 -0.000 0.000 0.235 1065 D C 1.043 177.256 176.300 -0.145 0.000 1.160 1065 D CA 2.029 55.965 54.000 -0.108 0.000 0.645 1065 D CB -1.015 39.742 40.800 -0.071 0.000 1.039 1065 D HN 0.812 nan 8.370 nan 0.000 0.423 1066 G N -1.692 106.976 108.800 -0.219 0.000 2.225 1066 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.254 1066 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.254 1066 G C 0.440 175.127 174.900 -0.355 0.000 0.988 1066 G CA 0.477 45.404 45.100 -0.290 0.000 0.625 1066 G HN 1.462 nan 8.290 nan 0.000 0.527 1067 A N -0.079 122.587 122.820 -0.256 0.000 2.260 1067 A HA 0.616 4.936 4.320 -0.000 0.000 0.308 1067 A C 0.076 177.573 177.584 -0.144 0.000 1.254 1067 A CA -0.472 51.457 52.037 -0.180 0.000 0.874 1067 A CB 0.302 19.264 19.000 -0.064 0.000 1.153 1067 A HN 0.531 nan 8.150 nan 0.000 0.527 1068 W N 2.187 123.471 121.300 -0.026 0.000 2.181 1068 W HA 0.403 5.062 4.660 -0.000 0.000 0.335 1068 W C 1.101 177.628 176.519 0.012 0.000 1.310 1068 W CA 0.549 57.880 57.345 -0.023 0.000 1.226 1068 W CB 0.964 30.392 29.460 -0.052 0.000 1.155 1068 W HN 0.924 nan 8.180 nan 0.000 0.565 1069 G N 0.845 109.864 108.800 0.365 0.000 2.574 1069 G HA2 0.346 4.306 3.960 -0.000 0.000 0.248 1069 G HA3 0.346 4.306 3.960 -0.000 0.000 0.248 1069 G C -0.784 174.237 174.900 0.202 0.000 1.422 1069 G CA -0.686 44.555 45.100 0.235 0.000 1.051 1069 G HN 0.273 nan 8.290 nan 0.000 0.560 1070 T N 1.539 116.190 114.554 0.162 0.000 2.749 1070 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 1070 T C 0.081 174.880 174.700 0.164 0.000 0.936 1070 T CA 0.013 62.186 62.100 0.121 0.000 1.060 1070 T CB 0.856 69.773 68.868 0.081 0.000 0.904 1070 T HN 0.411 nan 8.240 nan 0.000 0.500 1071 E N 2.470 122.732 120.200 0.103 0.000 2.398 1071 E HA 0.145 4.494 4.350 -0.000 0.000 0.263 1071 E C 0.071 176.747 176.600 0.128 0.000 1.046 1071 E CA -0.183 56.273 56.400 0.095 0.000 0.908 1071 E CB 0.741 30.428 29.700 -0.021 0.000 0.963 1071 E HN 0.517 nan 8.360 nan 0.000 0.431 1072 Q N 2.008 121.908 119.800 0.166 0.000 2.365 1072 Q HA 0.397 4.737 4.340 -0.000 0.000 0.269 1072 Q C -1.161 174.848 176.000 0.015 0.000 1.061 1072 Q CA -0.719 55.178 55.803 0.157 0.000 0.816 1072 Q CB 1.377 30.342 28.738 0.378 0.000 1.325 1072 Q HN 0.383 nan 8.270 nan 0.000 0.446 1073 R N 1.924 122.404 120.500 -0.032 0.000 2.686 1073 R HA 0.396 4.736 4.340 -0.000 0.000 0.286 1073 R C -0.884 175.330 176.300 -0.142 0.000 0.969 1073 R CA -0.892 55.143 56.100 -0.109 0.000 0.898 1073 R CB 1.680 31.925 30.300 -0.091 0.000 1.183 1073 R HN 0.587 nan 8.270 nan 0.000 0.456 1074 E N 0.688 120.754 120.200 -0.223 0.000 2.254 1074 E HA 0.293 4.643 4.350 -0.000 0.000 0.261 1074 E C 0.105 176.611 176.600 -0.158 0.000 1.051 1074 E CA -0.456 55.799 56.400 -0.240 0.000 0.902 1074 E CB 1.453 30.900 29.700 -0.421 0.000 1.168 1074 E HN 0.721 nan 8.360 nan 0.000 0.423 1075 A N 0.218 122.944 122.820 -0.155 0.000 2.308 1075 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 1075 A C 0.526 177.978 177.584 -0.219 0.000 1.216 1075 A CA 0.133 52.082 52.037 -0.146 0.000 0.864 1075 A CB -0.079 18.872 19.000 -0.082 0.000 0.902 1075 A HN 0.267 nan 8.150 nan 0.000 0.499 1076 V N -5.595 114.136 119.914 -0.305 0.000 3.102 1076 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 1076 V C -0.843 175.214 176.094 -0.063 0.000 1.135 1076 V CA -1.126 61.009 62.300 -0.275 0.000 1.022 1076 V CB 1.808 33.281 31.823 -0.584 0.000 1.056 1076 V HN 0.248 nan 8.190 nan 0.000 0.436 1077 F N 3.628 123.469 119.950 -0.182 0.000 2.872 1077 F HA 0.586 5.112 4.527 -0.001 0.000 0.363 1077 F C -2.309 173.432 175.800 -0.098 0.000 1.357 1077 F CA -1.328 56.614 58.000 -0.096 0.000 1.174 1077 F CB 2.008 40.951 39.000 -0.096 0.000 1.860 1077 F HN 0.516 nan 8.300 nan 0.000 0.615 1078 P HA 0.164 nan 4.420 nan 0.000 0.226 1078 P C -1.051 175.813 177.300 -0.727 0.000 1.758 1078 P CA 0.418 63.248 63.100 -0.450 0.000 0.896 1078 P CB -0.609 30.840 31.700 -0.418 0.000 1.784 1079 F N -0.085 119.717 119.950 -0.246 0.000 2.556 1079 F HA 0.479 5.006 4.527 -0.001 0.000 0.314 1079 F C 0.413 176.372 175.800 0.265 0.000 1.106 1079 F CA -0.807 57.150 58.000 -0.072 0.000 0.911 1079 F CB 2.817 41.607 39.000 -0.351 0.000 1.190 1079 F HN -0.112 nan 8.300 nan 0.000 0.448 1080 Q N 4.532 124.625 119.800 0.489 0.000 2.304 1080 Q HA 0.480 4.820 4.340 -0.000 0.000 0.270 1080 Q C -2.893 173.289 176.000 0.303 0.000 1.035 1080 Q CA -2.373 53.668 55.803 0.396 0.000 0.781 1080 Q CB 2.769 31.641 28.738 0.224 0.000 1.261 1080 Q HN 0.221 nan 8.270 nan 0.000 0.444 1081 P HA 0.056 nan 4.420 nan 0.000 0.265 1081 P C 0.052 177.369 177.300 0.028 0.000 1.193 1081 P CA 1.315 64.404 63.100 -0.018 0.000 0.765 1081 P CB 0.575 32.212 31.700 -0.105 0.000 0.823 1082 G N 1.425 110.229 108.800 0.007 0.000 2.160 1082 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.244 1082 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.244 1082 G C 0.040 174.963 174.900 0.039 0.000 1.022 1082 G CA 0.223 45.331 45.100 0.013 0.000 0.741 1082 G HN 0.845 nan 8.290 nan 0.000 0.508 1083 S N -2.031 113.714 115.700 0.074 0.000 2.588 1083 S HA 0.782 5.251 4.470 -0.000 0.000 0.275 1083 S C -0.326 174.339 174.600 0.109 0.000 1.130 1083 S CA -0.453 57.798 58.200 0.085 0.000 0.855 1083 S CB 2.783 66.047 63.200 0.107 0.000 1.116 1083 S HN 1.058 nan 8.310 nan 0.000 0.472 1084 V N 1.416 121.380 119.914 0.083 0.000 2.686 1084 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 1084 V C 0.564 176.756 176.094 0.164 0.000 1.055 1084 V CA 0.276 62.629 62.300 0.089 0.000 1.050 1084 V CB 0.732 32.576 31.823 0.036 0.000 0.984 1084 V HN 1.251 nan 8.190 nan 0.000 0.482 1085 A N 4.162 127.144 122.820 0.270 0.000 2.422 1085 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 1085 A C -0.716 177.076 177.584 0.347 0.000 1.041 1085 A CA -0.638 51.601 52.037 0.336 0.000 0.708 1085 A CB 1.586 20.938 19.000 0.586 0.000 1.257 1085 A HN 0.822 nan 8.150 nan 0.000 0.414 1086 E N 1.524 121.856 120.200 0.219 0.000 2.222 1086 E HA 0.654 5.004 4.350 -0.000 0.000 0.267 1086 E C -1.679 174.998 176.600 0.129 0.000 0.884 1086 E CA -0.535 55.967 56.400 0.169 0.000 0.764 1086 E CB 1.935 31.680 29.700 0.076 0.000 1.169 1086 E HN 0.447 nan 8.360 nan 0.000 0.413 1087 V N 3.294 123.268 119.914 0.099 0.000 2.735 1087 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 1087 V C -0.687 175.361 176.094 -0.077 0.000 1.061 1087 V CA -0.853 61.443 62.300 -0.006 0.000 0.913 1087 V CB 1.767 33.534 31.823 -0.094 0.000 1.005 1087 V HN 0.846 nan 8.190 nan 0.000 0.428 1088 C N 5.455 124.688 119.300 -0.112 0.000 2.340 1088 C HA 0.685 5.144 4.460 -0.000 0.000 0.323 1088 C C -0.094 174.805 174.990 -0.153 0.000 1.260 1088 C CA -0.670 58.281 59.018 -0.111 0.000 1.464 1088 C CB 0.099 27.792 27.740 -0.078 0.000 2.156 1088 C HN 0.702 nan 8.230 nan 0.000 0.476 1089 I N 2.929 123.416 120.570 -0.138 0.000 2.389 1089 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 1089 I C 0.061 176.152 176.117 -0.043 0.000 0.999 1089 I CA 0.209 61.432 61.300 -0.129 0.000 1.129 1089 I CB 1.731 39.645 38.000 -0.143 0.000 1.288 1089 I HN 0.559 nan 8.210 nan 0.000 0.444 1090 T N 6.146 120.688 114.554 -0.021 0.000 2.824 1090 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 1090 T C -0.677 174.105 174.700 0.137 0.000 0.995 1090 T CA -0.332 61.793 62.100 0.041 0.000 1.009 1090 T CB 1.125 69.993 68.868 -0.001 0.000 0.955 1090 T HN 0.306 nan 8.240 nan 0.000 0.452 1091 F N 3.167 123.113 119.950 -0.006 0.000 2.420 1091 F HA 0.508 5.035 4.527 -0.000 0.000 0.342 1091 F C -0.346 175.462 175.800 0.013 0.000 1.113 1091 F CA -0.545 57.464 58.000 0.015 0.000 1.059 1091 F CB 0.706 39.725 39.000 0.033 0.000 1.128 1091 F HN 0.431 nan 8.300 nan 0.000 0.475 1092 D N 3.720 123.860 120.400 -0.433 0.000 2.581 1092 D HA 0.091 4.731 4.640 -0.000 0.000 0.232 1092 D C 0.245 176.196 176.300 -0.581 0.000 1.143 1092 D CA -0.295 53.411 54.000 -0.491 0.000 0.881 1092 D CB 2.124 42.812 40.800 -0.186 0.000 1.500 1092 D HN 0.521 nan 8.370 nan 0.000 0.458 1093 Q N 1.079 120.631 119.800 -0.413 0.000 2.096 1093 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 1093 Q C 1.549 177.489 176.000 -0.100 0.000 0.982 1093 Q CA 2.266 57.920 55.803 -0.249 0.000 0.850 1093 Q CB -0.129 28.515 28.738 -0.156 0.000 0.901 1093 Q HN 0.552 nan 8.270 nan 0.000 0.422 1094 A N -0.708 122.064 122.820 -0.081 0.000 1.911 1094 A HA 0.107 4.426 4.320 -0.000 0.000 0.212 1094 A C 0.728 178.311 177.584 -0.002 0.000 1.189 1094 A CA 0.656 52.674 52.037 -0.031 0.000 0.639 1094 A CB 0.147 19.126 19.000 -0.034 0.000 0.839 1094 A HN 0.367 nan 8.150 nan 0.000 0.449 1095 N N -1.673 117.029 118.700 0.003 0.000 2.610 1095 N HA 0.526 5.266 4.740 -0.000 0.000 0.264 1095 N C -2.003 173.569 175.510 0.104 0.000 1.348 1095 N CA -0.493 52.591 53.050 0.057 0.000 0.819 1095 N CB 1.557 40.066 38.487 0.036 0.000 1.521 1095 N HN 0.051 nan 8.380 nan 0.000 0.497 1096 L N 0.735 122.062 121.223 0.174 0.000 2.325 1096 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 1096 L C 0.242 177.144 176.870 0.052 0.000 1.023 1096 L CA -0.131 54.815 54.840 0.177 0.000 0.811 1096 L CB 1.674 43.877 42.059 0.239 0.000 1.249 1096 L HN 0.422 nan 8.230 nan 0.000 0.431 1097 T N 2.001 116.539 114.554 -0.027 0.000 2.779 1097 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 1097 T C -0.583 173.966 174.700 -0.251 0.000 0.987 1097 T CA -0.446 61.573 62.100 -0.135 0.000 0.966 1097 T CB 1.466 70.278 68.868 -0.093 0.000 0.933 1097 T HN 0.184 nan 8.240 nan 0.000 0.442 1098 V N 4.006 123.617 119.914 -0.505 0.000 2.417 1098 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 1098 V C 0.081 175.931 176.094 -0.406 0.000 1.024 1098 V CA -0.864 61.082 62.300 -0.590 0.000 0.861 1098 V CB 1.611 32.793 31.823 -1.067 0.000 0.985 1098 V HN 0.717 nan 8.190 nan 0.000 0.436 1099 K N 5.384 125.652 120.400 -0.220 0.000 2.339 1099 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 1099 K C -0.826 175.753 176.600 -0.035 0.000 0.986 1099 K CA -0.581 55.649 56.287 -0.095 0.000 0.866 1099 K CB 1.050 33.503 32.500 -0.078 0.000 1.103 1099 K HN 0.601 nan 8.250 nan 0.000 0.441 1100 L N 5.378 126.639 121.223 0.064 0.000 2.468 1100 L HA 0.272 4.611 4.340 -0.000 0.000 0.254 1100 L C -1.488 175.359 176.870 -0.038 0.000 1.171 1100 L CA -2.186 52.681 54.840 0.046 0.000 0.809 1100 L CB 0.464 42.586 42.059 0.106 0.000 1.155 1100 L HN 0.557 nan 8.230 nan 0.000 0.473 1101 P HA -0.203 nan 4.420 nan 0.000 0.217 1101 P C 0.414 177.669 177.300 -0.075 0.000 1.151 1101 P CA 1.368 64.397 63.100 -0.118 0.000 0.849 1101 P CB -0.001 31.563 31.700 -0.227 0.000 0.787 1102 D N -2.712 117.642 120.400 -0.076 0.000 2.342 1102 D HA 0.130 4.769 4.640 -0.000 0.000 0.221 1102 D C 1.365 177.681 176.300 0.027 0.000 1.101 1102 D CA 0.414 54.400 54.000 -0.024 0.000 0.837 1102 D CB -0.665 40.115 40.800 -0.032 0.000 0.938 1102 D HN 0.245 nan 8.370 nan 0.000 0.508 1103 G N -0.104 108.717 108.800 0.034 0.000 2.217 1103 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 1103 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 1103 G C -0.043 174.906 174.900 0.082 0.000 0.990 1103 G CA 0.024 45.149 45.100 0.042 0.000 0.627 1103 G HN 0.459 nan 8.290 nan 0.000 0.522 1104 Y N 2.678 122.983 120.300 0.008 0.000 2.610 1104 Y HA 0.475 5.025 4.550 -0.000 0.000 0.332 1104 Y C 0.587 176.541 175.900 0.090 0.000 1.201 1104 Y CA 0.564 58.695 58.100 0.052 0.000 1.465 1104 Y CB 0.476 38.974 38.460 0.063 0.000 1.283 1104 Y HN 0.368 nan 8.280 nan 0.000 0.563 1105 E N 6.295 126.294 120.200 -0.336 0.000 2.256 1105 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 1105 E C -1.531 174.972 176.600 -0.161 0.000 0.892 1105 E CA -0.862 55.428 56.400 -0.183 0.000 0.775 1105 E CB 2.059 31.657 29.700 -0.170 0.000 1.207 1105 E HN 0.507 nan 8.360 nan 0.000 0.420 1106 F N -1.153 118.750 119.950 -0.077 0.000 2.662 1106 F HA 0.639 5.166 4.527 -0.001 0.000 0.312 1106 F C -1.216 174.626 175.800 0.071 0.000 1.113 1106 F CA -1.178 56.825 58.000 0.006 0.000 0.951 1106 F CB 1.242 40.335 39.000 0.155 0.000 1.344 1106 F HN 0.097 nan 8.300 nan 0.000 0.462 1107 K N 1.098 121.648 120.400 0.251 0.000 2.267 1107 K HA 0.650 4.970 4.320 -0.000 0.000 0.246 1107 K C -2.138 174.697 176.600 0.391 0.000 0.954 1107 K CA -0.834 55.551 56.287 0.164 0.000 0.824 1107 K CB 2.742 35.300 32.500 0.096 0.000 1.167 1107 K HN 0.649 nan 8.250 nan 0.000 0.431 1108 F N 3.655 123.692 119.950 0.146 0.000 2.539 1108 F HA 0.336 4.862 4.527 -0.000 0.000 0.318 1108 F C -2.423 173.459 175.800 0.136 0.000 1.135 1108 F CA -2.369 55.746 58.000 0.192 0.000 0.915 1108 F CB 1.540 40.682 39.000 0.237 0.000 1.176 1108 F HN 0.315 nan 8.300 nan 0.000 0.440 1109 P HA -0.015 nan 4.420 nan 0.000 0.268 1109 P C -0.734 176.488 177.300 -0.129 0.000 1.205 1109 P CA 0.017 62.980 63.100 -0.228 0.000 0.771 1109 P CB 0.687 32.221 31.700 -0.276 0.000 0.858 1110 N N 2.842 121.558 118.700 0.027 0.000 3.245 1110 N HA 0.043 4.782 4.740 -0.000 0.000 0.296 1110 N C 1.192 176.747 175.510 0.075 0.000 1.254 1110 N CA -0.148 52.981 53.050 0.131 0.000 1.190 1110 N CB -0.469 38.138 38.487 0.199 0.000 1.460 1110 N HN 0.203 nan 8.380 nan 0.000 0.538 1111 R N 0.312 120.832 120.500 0.033 0.000 2.117 1111 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 1111 R C 0.855 177.187 176.300 0.054 0.000 1.143 1111 R CA 1.161 57.275 56.100 0.023 0.000 0.968 1111 R CB -0.063 30.245 30.300 0.014 0.000 0.863 1111 R HN 0.316 nan 8.270 nan 0.000 0.444 1112 L N 0.502 121.777 121.223 0.085 0.000 2.599 1112 L HA 0.046 4.386 4.340 -0.000 0.000 0.230 1112 L C -0.050 176.867 176.870 0.079 0.000 1.141 1112 L CA 0.832 55.716 54.840 0.074 0.000 0.877 1112 L CB -0.854 41.250 42.059 0.076 0.000 1.009 1112 L HN 0.254 nan 8.230 nan 0.000 0.447 1113 N N -0.721 118.038 118.700 0.098 0.000 2.735 1113 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 1113 N C -0.386 175.208 175.510 0.140 0.000 1.083 1113 N CA -0.256 52.855 53.050 0.101 0.000 0.703 1113 N CB -1.024 37.499 38.487 0.060 0.000 1.005 1113 N HN 0.068 nan 8.380 nan 0.000 0.550 1114 L N 1.127 122.472 121.223 0.204 0.000 2.456 1114 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 1114 L C 1.603 178.719 176.870 0.411 0.000 1.189 1114 L CA 1.037 56.018 54.840 0.235 0.000 0.846 1114 L CB 0.576 42.721 42.059 0.143 0.000 1.111 1114 L HN 0.146 nan 8.230 nan 0.000 0.475 1115 E N 1.758 122.138 120.200 0.301 0.000 2.476 1115 E HA 0.434 4.784 4.350 -0.000 0.000 0.199 1115 E C -0.308 176.556 176.600 0.440 0.000 1.021 1115 E CA 0.161 56.732 56.400 0.285 0.000 0.907 1115 E CB 0.637 30.420 29.700 0.139 0.000 0.974 1115 E HN 0.644 nan 8.360 nan 0.000 0.489 1116 A N 0.934 124.004 122.820 0.416 0.000 2.599 1116 A HA 0.514 4.833 4.320 -0.000 0.000 0.294 1116 A C -1.555 175.963 177.584 -0.109 0.000 1.055 1116 A CA -0.707 51.498 52.037 0.279 0.000 0.683 1116 A CB 0.928 20.028 19.000 0.168 0.000 1.278 1116 A HN 0.079 nan 8.150 nan 0.000 0.412 1117 I N 1.567 121.994 120.570 -0.238 0.000 2.330 1117 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 1117 I C 0.268 176.360 176.117 -0.042 0.000 1.001 1117 I CA -0.291 60.863 61.300 -0.243 0.000 1.193 1117 I CB 1.658 39.447 38.000 -0.351 0.000 1.345 1117 I HN 0.831 nan 8.210 nan 0.000 0.461 1118 N N 4.020 122.730 118.700 0.016 0.000 2.197 1118 N HA 0.088 4.827 4.740 -0.000 0.000 0.201 1118 N C -0.824 174.765 175.510 0.133 0.000 1.148 1118 N CA -0.174 52.911 53.050 0.059 0.000 0.883 1118 N CB 0.690 39.208 38.487 0.053 0.000 1.012 1118 N HN 0.504 nan 8.380 nan 0.000 0.507 1119 Y N 1.229 121.526 120.300 -0.006 0.000 2.442 1119 Y HA 0.579 5.129 4.550 -0.000 0.000 0.344 1119 Y C -1.371 174.556 175.900 0.045 0.000 0.976 1119 Y CA -1.095 57.017 58.100 0.020 0.000 1.040 1119 Y CB 1.171 39.638 38.460 0.012 0.000 1.228 1119 Y HN -0.234 nan 8.280 nan 0.000 0.451 1120 M N 5.702 124.979 119.600 -0.538 0.000 2.378 1120 M HA 0.847 5.326 4.480 -0.000 0.000 0.289 1120 M C -2.168 173.790 176.300 -0.569 0.000 1.136 1120 M CA -0.530 54.548 55.300 -0.371 0.000 0.917 1120 M CB 1.935 34.492 32.600 -0.071 0.000 1.669 1120 M HN 0.859 nan 8.290 nan 0.000 0.461 1121 A N 3.156 125.780 122.820 -0.326 0.000 2.488 1121 A HA 0.931 5.251 4.320 -0.000 0.000 0.298 1121 A C -1.576 176.037 177.584 0.048 0.000 1.044 1121 A CA -0.484 51.457 52.037 -0.160 0.000 0.693 1121 A CB 1.620 20.560 19.000 -0.100 0.000 1.272 1121 A HN 1.048 nan 8.150 nan 0.000 0.402 1122 A N 1.478 124.351 122.820 0.087 0.000 2.337 1122 A HA 0.853 5.172 4.320 -0.000 0.000 0.329 1122 A C -0.792 176.899 177.584 0.178 0.000 1.146 1122 A CA -0.319 51.823 52.037 0.175 0.000 0.800 1122 A CB 1.232 20.341 19.000 0.183 0.000 1.220 1122 A HN 0.880 nan 8.150 nan 0.000 0.472 1123 D N -0.725 119.813 120.400 0.231 0.000 2.615 1123 D HA 0.618 5.258 4.640 -0.000 0.000 0.267 1123 D C 0.229 176.678 176.300 0.248 0.000 1.236 1123 D CA 1.096 55.219 54.000 0.205 0.000 0.839 1123 D CB 1.739 42.657 40.800 0.197 0.000 1.380 1123 D HN 1.674 nan 8.370 nan 0.000 0.433 1124 G N 0.899 109.819 108.800 0.201 0.000 2.615 1124 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.218 1124 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.218 1124 G C -0.795 174.228 174.900 0.205 0.000 1.339 1124 G CA -0.077 45.153 45.100 0.217 0.000 0.884 1124 G HN 0.558 nan 8.290 nan 0.000 0.559 1125 D N 0.607 121.145 120.400 0.230 0.000 2.994 1125 D HA 0.426 5.066 4.640 -0.000 0.000 0.240 1125 D C -0.458 175.932 176.300 0.150 0.000 1.195 1125 D CA 0.663 54.749 54.000 0.143 0.000 0.957 1125 D CB -0.061 40.782 40.800 0.072 0.000 1.105 1125 D HN 0.330 nan 8.370 nan 0.000 0.477 1126 F N 1.305 121.179 119.950 -0.128 0.000 2.730 1126 F HA 0.206 4.732 4.527 -0.000 0.000 0.335 1126 F C -0.704 174.980 175.800 -0.194 0.000 1.212 1126 F CA -1.083 56.707 58.000 -0.351 0.000 1.016 1126 F CB 1.419 39.905 39.000 -0.856 0.000 1.290 1126 F HN -0.292 nan 8.300 nan 0.000 0.495 1127 K N 7.936 128.042 120.400 -0.489 0.000 2.268 1127 K HA 0.466 4.786 4.320 -0.000 0.000 0.276 1127 K C -0.308 175.938 176.600 -0.590 0.000 1.080 1127 K CA -0.446 55.606 56.287 -0.390 0.000 0.910 1127 K CB 0.514 32.870 32.500 -0.240 0.000 1.163 1127 K HN 0.713 nan 8.250 nan 0.000 0.465 1128 I N 5.141 125.437 120.570 -0.456 0.000 2.683 1128 I HA -0.098 4.072 4.170 -0.000 0.000 0.286 1128 I C 1.140 177.102 176.117 -0.259 0.000 1.175 1128 I CA 0.241 61.309 61.300 -0.387 0.000 1.429 1128 I CB 0.587 38.486 38.000 -0.168 0.000 1.371 1128 I HN 0.588 nan 8.210 nan 0.000 0.569 1129 K N 4.814 125.070 120.400 -0.241 0.000 2.365 1129 K HA 0.212 4.532 4.320 -0.000 0.000 0.195 1129 K C -0.070 176.472 176.600 -0.097 0.000 1.079 1129 K CA 0.424 56.620 56.287 -0.151 0.000 0.979 1129 K CB 0.341 32.754 32.500 -0.144 0.000 0.929 1129 K HN 0.844 nan 8.250 nan 0.000 0.523 1130 C N -2.002 117.241 119.300 -0.096 0.000 3.292 1130 C HA 0.675 5.134 4.460 -0.000 0.000 0.368 1130 C C -1.222 173.710 174.990 -0.096 0.000 1.141 1130 C CA -1.017 57.959 59.018 -0.070 0.000 1.194 1130 C CB 0.835 28.543 27.740 -0.054 0.000 1.533 1130 C HN -0.108 nan 8.230 nan 0.000 0.532 1131 V N 2.083 121.922 119.914 -0.126 0.000 2.638 1131 V HA 0.881 5.000 4.120 -0.000 0.000 0.306 1131 V C 0.322 176.175 176.094 -0.402 0.000 1.052 1131 V CA 0.179 62.295 62.300 -0.307 0.000 0.885 1131 V CB 1.760 33.343 31.823 -0.400 0.000 0.999 1131 V HN 1.599 nan 8.190 nan 0.000 0.424 1132 A N 4.378 126.922 122.820 -0.460 0.000 2.318 1132 A HA 0.906 5.225 4.320 -0.000 0.000 0.317 1132 A C -1.181 176.151 177.584 -0.420 0.000 1.159 1132 A CA -0.329 51.531 52.037 -0.295 0.000 0.799 1132 A CB 0.582 19.508 19.000 -0.122 0.000 1.194 1132 A HN 0.640 nan 8.150 nan 0.000 0.479 1133 F N 2.205 122.157 119.950 0.003 0.000 2.308 1133 F HA 0.465 4.992 4.527 -0.000 0.000 0.370 1133 F C 0.133 175.940 175.800 0.011 0.000 1.100 1133 F CA -0.447 57.557 58.000 0.007 0.000 1.108 1133 F CB 1.186 40.189 39.000 0.005 0.000 1.293 1133 F HN 0.471 nan 8.300 nan 0.000 0.478 1134 D N 0.000 120.479 120.400 0.132 0.000 6.856 1134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1134 D CA 0.000 54.056 54.000 0.094 0.000 0.868 1134 D CB 0.000 40.830 40.800 0.050 0.000 0.688 1134 D HN 0.000 nan 8.370 nan 0.000 0.683