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 1inq_1_B DATA FIRST_RESID 1001 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1001 I C 0.000 176.146 176.117 0.048 0.000 1.063 1001 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 1001 I CB 0.000 38.004 38.000 0.006 0.000 1.214 1002 Q N 1.933 121.781 119.800 0.080 0.000 2.331 1002 Q HA 0.532 4.884 4.340 0.019 0.000 0.272 1002 Q C -1.438 174.668 176.000 0.176 0.000 1.062 1002 Q CA -0.413 55.487 55.803 0.161 0.000 0.806 1002 Q CB 2.801 31.621 28.738 0.137 0.000 1.312 1002 Q HN -0.003 nan 8.270 nan 0.000 0.431 1003 K N 1.251 121.807 120.400 0.259 0.000 2.376 1003 K HA 0.429 4.761 4.320 0.019 0.000 0.257 1003 K C -0.841 175.891 176.600 0.220 0.000 0.939 1003 K CA -0.792 55.621 56.287 0.210 0.000 0.809 1003 K CB 1.691 34.316 32.500 0.208 0.000 1.121 1003 K HN 0.696 nan 8.250 nan 0.000 0.425 1004 T N 0.748 115.395 114.554 0.154 0.000 2.779 1004 T HA 0.192 4.553 4.350 0.019 0.000 0.296 1004 T C -1.896 172.846 174.700 0.071 0.000 0.938 1004 T CA -1.660 60.510 62.100 0.117 0.000 1.119 1004 T CB 0.199 69.123 68.868 0.093 0.000 0.891 1004 T HN 0.313 nan 8.240 nan 0.000 0.526 1005 P HA 0.043 nan 4.420 nan 0.000 0.264 1005 P C -0.538 176.769 177.300 0.012 0.000 1.183 1005 P CA -0.105 62.993 63.100 -0.004 0.000 0.763 1005 P CB 0.561 32.127 31.700 -0.223 0.000 0.807 1006 Q N 2.291 122.110 119.800 0.031 0.000 2.256 1006 Q HA 0.538 4.890 4.340 0.019 0.000 0.257 1006 Q C 0.014 176.015 176.000 0.002 0.000 0.936 1006 Q CA -0.554 55.260 55.803 0.018 0.000 0.903 1006 Q CB 1.698 30.444 28.738 0.013 0.000 1.263 1006 Q HN 0.482 nan 8.270 nan 0.000 0.440 1007 I N 1.695 122.282 120.570 0.028 0.000 2.498 1007 I HA 0.313 4.495 4.170 0.019 0.000 0.290 1007 I C -0.227 175.966 176.117 0.127 0.000 1.032 1007 I CA -0.553 60.780 61.300 0.056 0.000 1.073 1007 I CB 1.946 39.969 38.000 0.038 0.000 1.251 1007 I HN 0.246 nan 8.210 nan 0.000 0.426 1008 Q N 4.896 124.830 119.800 0.224 0.000 2.337 1008 Q HA 0.652 5.004 4.340 0.019 0.000 0.270 1008 Q C -1.463 174.786 176.000 0.415 0.000 1.043 1008 Q CA -0.828 55.177 55.803 0.336 0.000 0.794 1008 Q CB 3.586 32.566 28.738 0.402 0.000 1.281 1008 Q HN 0.387 nan 8.270 nan 0.000 0.446 1009 V N 3.874 124.023 119.914 0.392 0.000 2.444 1009 V HA 0.612 4.744 4.120 0.019 0.000 0.294 1009 V C -1.215 175.170 176.094 0.486 0.000 1.022 1009 V CA -0.649 61.813 62.300 0.271 0.000 0.850 1009 V CB 0.713 32.666 31.823 0.217 0.000 0.992 1009 V HN 0.754 nan 8.190 nan 0.000 0.426 1010 Y N 1.605 122.021 120.300 0.195 0.000 2.702 1010 Y HA 0.723 5.284 4.550 0.018 0.000 0.336 1010 Y C -0.309 175.593 175.900 0.004 0.000 1.203 1010 Y CA -1.314 56.956 58.100 0.283 0.000 1.072 1010 Y CB 0.789 39.368 38.460 0.199 0.000 1.327 1010 Y HN 0.541 nan 8.280 nan 0.000 0.456 1011 S N 1.054 116.864 115.700 0.183 0.000 2.616 1011 S HA 0.404 4.886 4.470 0.019 0.000 0.277 1011 S C 0.852 175.478 174.600 0.044 0.000 1.234 1011 S CA -0.436 57.746 58.200 -0.029 0.000 1.028 1011 S CB 2.044 65.345 63.200 0.168 0.000 0.988 1011 S HN 1.022 nan 8.310 nan 0.000 0.522 1012 R N 0.724 121.152 120.500 -0.120 0.000 2.075 1012 R HA -0.039 4.312 4.340 0.019 0.000 0.232 1012 R C 0.072 176.170 176.300 -0.336 0.000 1.126 1012 R CA 1.091 57.031 56.100 -0.267 0.000 0.963 1012 R CB -0.110 29.901 30.300 -0.482 0.000 0.858 1012 R HN 0.783 nan 8.270 nan 0.000 0.435 1013 H N -0.410 118.704 119.070 0.073 0.000 2.670 1013 H HA 0.352 4.920 4.556 0.020 0.000 0.361 1013 H C -2.382 173.013 175.328 0.111 0.000 1.169 1013 H CA -2.853 53.236 56.048 0.069 0.000 1.198 1013 H CB 1.358 31.138 29.762 0.030 0.000 1.700 1013 H HN 0.010 nan 8.280 nan 0.000 0.542 1014 P HA 0.013 nan 4.420 nan 0.000 0.264 1014 P C -2.315 175.101 177.300 0.193 0.000 1.193 1014 P CA -0.703 62.513 63.100 0.192 0.000 0.763 1014 P CB 0.019 31.799 31.700 0.133 0.000 0.810 1015 P HA 0.259 nan 4.420 nan 0.000 0.284 1015 P C -0.863 176.519 177.300 0.136 0.000 1.253 1015 P CA -0.169 63.059 63.100 0.213 0.000 0.800 1015 P CB 1.385 33.358 31.700 0.455 0.000 0.961 1016 E N 1.750 121.989 120.200 0.064 0.000 2.246 1016 E HA 0.252 4.613 4.350 0.019 0.000 0.266 1016 E C -0.546 176.064 176.600 0.016 0.000 0.880 1016 E CA -0.926 55.499 56.400 0.041 0.000 0.762 1016 E CB 1.219 30.927 29.700 0.014 0.000 1.180 1016 E HN 0.376 nan 8.360 nan 0.000 0.416 1017 N N 1.116 119.839 118.700 0.038 0.000 2.412 1017 N HA 0.045 4.796 4.740 0.019 0.000 0.254 1017 N C 1.081 176.587 175.510 -0.006 0.000 1.232 1017 N CA 1.539 54.606 53.050 0.029 0.000 0.880 1017 N CB 0.991 39.509 38.487 0.052 0.000 1.076 1017 N HN 0.931 nan 8.380 nan 0.000 0.458 1018 G N 1.104 109.887 108.800 -0.027 0.000 2.299 1018 G HA2 -0.300 3.672 3.960 0.019 0.000 0.237 1018 G HA3 -0.300 3.672 3.960 0.019 0.000 0.237 1018 G C 0.261 175.122 174.900 -0.065 0.000 1.027 1018 G CA 0.320 45.400 45.100 -0.034 0.000 0.619 1018 G HN 0.636 nan 8.290 nan 0.000 0.513 1019 K N 1.906 122.255 120.400 -0.086 0.000 2.227 1019 K HA 0.518 4.849 4.320 0.019 0.000 0.280 1019 K C -2.431 174.066 176.600 -0.170 0.000 1.041 1019 K CA -2.039 54.187 56.287 -0.103 0.000 0.905 1019 K CB 1.125 33.578 32.500 -0.078 0.000 1.068 1019 K HN 0.028 nan 8.250 nan 0.000 0.470 1020 P HA 0.011 nan 4.420 nan 0.000 0.266 1020 P C -1.030 176.182 177.300 -0.146 0.000 1.195 1020 P CA 0.225 63.233 63.100 -0.153 0.000 0.768 1020 P CB 0.559 32.212 31.700 -0.079 0.000 0.838 1021 N N 1.547 120.143 118.700 -0.174 0.000 3.418 1021 N HA 0.542 5.293 4.740 0.019 0.000 0.316 1021 N C -1.708 173.896 175.510 0.156 0.000 1.601 1021 N CA -0.612 52.430 53.050 -0.014 0.000 0.805 1021 N CB 1.036 39.421 38.487 -0.169 0.000 1.873 1021 N HN 0.070 nan 8.380 nan 0.000 0.615 1022 I N 2.553 123.252 120.570 0.216 0.000 2.466 1022 I HA 0.362 4.543 4.170 0.019 0.000 0.289 1022 I C -1.103 174.941 176.117 -0.121 0.000 1.026 1022 I CA -0.447 60.906 61.300 0.087 0.000 1.078 1022 I CB 1.376 39.335 38.000 -0.069 0.000 1.249 1022 I HN 0.466 nan 8.210 nan 0.000 0.429 1023 L N 8.046 128.981 121.223 -0.480 0.000 2.275 1023 L HA 0.483 4.834 4.340 0.019 0.000 0.288 1023 L C -0.305 176.228 176.870 -0.563 0.000 1.046 1023 L CA 0.135 54.386 54.840 -0.981 0.000 0.805 1023 L CB 0.481 41.524 42.059 -1.694 0.000 1.193 1023 L HN 0.427 nan 8.230 nan 0.000 0.426 1024 N N 3.481 121.804 118.700 -0.628 0.000 2.456 1024 N HA 0.426 5.177 4.740 0.019 0.000 0.296 1024 N C -1.352 173.871 175.510 -0.478 0.000 1.102 1024 N CA -0.336 52.377 53.050 -0.561 0.000 0.924 1024 N CB 1.839 39.770 38.487 -0.928 0.000 1.186 1024 N HN 0.629 nan 8.380 nan 0.000 0.492 1025 c N 3.314 121.788 118.600 -0.210 0.000 2.547 1025 c HA 0.369 4.951 4.570 0.019 0.000 0.327 1025 c C -1.197 172.971 174.090 0.130 0.000 1.076 1025 c CA -0.755 55.546 56.329 -0.046 0.000 1.390 1025 c CB -1.330 41.147 42.510 -0.054 0.000 1.918 1025 c HN 0.659 nan 8.230 nan 0.000 0.438 1026 Y N 5.793 126.149 120.300 0.094 0.000 2.353 1026 Y HA 0.668 5.231 4.550 0.023 0.000 0.340 1026 Y C -0.607 175.394 175.900 0.168 0.000 0.972 1026 Y CA -0.553 57.656 58.100 0.181 0.000 1.157 1026 Y CB 1.145 39.789 38.460 0.306 0.000 1.157 1026 Y HN 0.497 nan 8.280 nan 0.000 0.495 1027 V N 6.911 126.833 119.914 0.014 0.000 2.409 1027 V HA 0.568 4.699 4.120 0.019 0.000 0.291 1027 V C -0.030 176.101 176.094 0.062 0.000 1.020 1027 V CA -0.295 61.990 62.300 -0.024 0.000 0.848 1027 V CB 1.311 33.097 31.823 -0.061 0.000 0.990 1027 V HN 0.903 nan 8.190 nan 0.000 0.430 1028 T N 0.741 115.301 114.554 0.010 0.000 2.831 1028 T HA 0.535 4.896 4.350 0.019 0.000 0.287 1028 T C -0.099 174.714 174.700 0.189 0.000 1.070 1028 T CA -0.690 61.452 62.100 0.069 0.000 1.010 1028 T CB 1.595 70.317 68.868 -0.243 0.000 1.264 1028 T HN 0.529 nan 8.240 nan 0.000 0.532 1029 Q N 0.228 120.080 119.800 0.087 0.000 2.434 1029 Q HA -0.170 4.181 4.340 0.019 0.000 0.299 1029 Q C -0.920 175.181 176.000 0.169 0.000 1.286 1029 Q CA 0.540 56.397 55.803 0.089 0.000 0.872 1029 Q CB -2.007 26.773 28.738 0.070 0.000 1.193 1029 Q HN 0.644 nan 8.270 nan 0.000 0.466 1030 F N -2.431 117.561 119.950 0.069 0.000 2.538 1030 F HA 0.874 5.410 4.527 0.015 0.000 0.325 1030 F C -0.172 175.763 175.800 0.225 0.000 1.066 1030 F CA -1.155 56.843 58.000 -0.003 0.000 0.946 1030 F CB 1.565 40.339 39.000 -0.376 0.000 1.199 1030 F HN 0.017 nan 8.300 nan 0.000 0.473 1031 H N 1.621 120.923 119.070 0.387 0.000 3.086 1031 H HA 0.346 4.920 4.556 0.029 0.000 0.353 1031 H C -3.119 172.473 175.328 0.441 0.000 1.134 1031 H CA -1.652 54.622 56.048 0.376 0.000 1.248 1031 H CB 3.155 33.069 29.762 0.253 0.000 1.878 1031 H HN 0.522 nan 8.280 nan 0.000 0.527 1032 P HA 0.111 nan 4.420 nan 0.000 0.273 1032 P C -2.155 175.155 177.300 0.017 0.000 1.250 1032 P CA -1.077 62.077 63.100 0.090 0.000 0.793 1032 P CB 0.813 32.569 31.700 0.093 0.000 1.011 1033 P HA -0.158 nan 4.420 nan 0.000 0.222 1033 P C 0.755 178.033 177.300 -0.036 0.000 1.147 1033 P CA 1.311 64.031 63.100 -0.634 0.000 0.790 1033 P CB -0.328 30.439 31.700 -1.555 0.000 0.780 1034 H N 0.980 120.017 119.070 -0.055 0.000 2.929 1034 H HA 0.323 4.889 4.556 0.017 0.000 0.317 1034 H C -0.452 174.924 175.328 0.079 0.000 1.031 1034 H CA 0.358 56.401 56.048 -0.009 0.000 1.466 1034 H CB 0.060 29.790 29.762 -0.053 0.000 1.482 1034 H HN 0.038 nan 8.280 nan 0.000 0.561 1035 I N 4.025 124.216 120.570 -0.632 0.000 2.842 1035 I HA 0.167 4.348 4.170 0.019 0.000 0.297 1035 I C -1.321 174.532 176.117 -0.441 0.000 1.380 1035 I CA -0.617 60.447 61.300 -0.394 0.000 1.018 1035 I CB 2.342 40.076 38.000 -0.444 0.000 1.311 1035 I HN 0.614 nan 8.210 nan 0.000 0.439 1036 E N 7.214 127.258 120.200 -0.259 0.000 2.145 1036 E HA 0.507 4.869 4.350 0.019 0.000 0.262 1036 E C -1.560 174.952 176.600 -0.147 0.000 0.883 1036 E CA -0.571 55.724 56.400 -0.175 0.000 0.748 1036 E CB 1.322 30.973 29.700 -0.082 0.000 1.140 1036 E HN 0.437 nan 8.360 nan 0.000 0.417 1037 I N 4.777 125.262 120.570 -0.141 0.000 2.389 1037 I HA 0.220 4.402 4.170 0.019 0.000 0.288 1037 I C -0.200 175.862 176.117 -0.092 0.000 0.999 1037 I CA -0.608 60.620 61.300 -0.121 0.000 1.129 1037 I CB 1.587 39.513 38.000 -0.124 0.000 1.288 1037 I HN 0.420 nan 8.210 nan 0.000 0.444 1038 Q N 6.250 126.001 119.800 -0.082 0.000 2.423 1038 Q HA 0.744 5.095 4.340 0.019 0.000 0.278 1038 Q C -1.530 174.427 176.000 -0.073 0.000 1.097 1038 Q CA -1.104 54.656 55.803 -0.071 0.000 0.809 1038 Q CB 3.042 31.745 28.738 -0.058 0.000 1.391 1038 Q HN 0.529 nan 8.270 nan 0.000 0.428 1039 M N 2.596 122.156 119.600 -0.066 0.000 2.336 1039 M HA 0.522 5.014 4.480 0.019 0.000 0.342 1039 M C -1.083 175.198 176.300 -0.032 0.000 1.128 1039 M CA -0.679 54.585 55.300 -0.061 0.000 1.016 1039 M CB 1.614 34.167 32.600 -0.079 0.000 1.665 1039 M HN 0.534 nan 8.290 nan 0.000 0.445 1040 L N 2.506 123.714 121.223 -0.024 0.000 2.365 1040 L HA 0.623 4.974 4.340 0.019 0.000 0.273 1040 L C -0.503 176.372 176.870 0.009 0.000 1.000 1040 L CA -0.775 54.053 54.840 -0.020 0.000 0.819 1040 L CB 1.996 44.013 42.059 -0.069 0.000 1.284 1040 L HN 0.634 nan 8.230 nan 0.000 0.418 1041 K N 3.107 123.491 120.400 -0.026 0.000 2.450 1041 K HA 0.309 4.641 4.320 0.019 0.000 0.257 1041 K C -0.458 176.063 176.600 -0.130 0.000 0.953 1041 K CA -0.502 55.682 56.287 -0.172 0.000 0.844 1041 K CB 0.775 33.228 32.500 -0.079 0.000 1.103 1041 K HN 0.658 nan 8.250 nan 0.000 0.429 1042 N N 3.303 121.915 118.700 -0.146 0.000 2.716 1042 N HA -0.220 4.531 4.740 0.019 0.000 0.250 1042 N C 0.571 176.075 175.510 -0.011 0.000 1.033 1042 N CA 1.556 54.575 53.050 -0.052 0.000 0.727 1042 N CB -1.341 37.113 38.487 -0.055 0.000 0.950 1042 N HN 1.116 nan 8.380 nan 0.000 0.541 1043 G N -1.178 107.621 108.800 -0.002 0.000 2.205 1043 G HA2 -0.381 3.590 3.960 0.019 0.000 0.261 1043 G HA3 -0.381 3.590 3.960 0.019 0.000 0.261 1043 G C 0.024 174.917 174.900 -0.011 0.000 0.980 1043 G CA 0.925 46.027 45.100 0.003 0.000 0.632 1043 G HN 0.689 nan 8.290 nan 0.000 0.533 1044 K N 1.063 121.454 120.400 -0.016 0.000 2.159 1044 K HA 0.493 4.824 4.320 0.019 0.000 0.266 1044 K C 0.410 177.003 176.600 -0.011 0.000 0.975 1044 K CA -0.844 55.436 56.287 -0.011 0.000 0.865 1044 K CB 0.580 33.076 32.500 -0.006 0.000 1.087 1044 K HN 0.174 nan 8.250 nan 0.000 0.446 1045 K N 3.577 123.969 120.400 -0.012 0.000 2.489 1045 K HA 0.045 4.377 4.320 0.019 0.000 0.278 1045 K C -0.040 176.558 176.600 -0.004 0.000 1.000 1045 K CA 0.302 56.580 56.287 -0.014 0.000 1.012 1045 K CB 0.351 32.841 32.500 -0.017 0.000 0.903 1045 K HN 0.473 nan 8.250 nan 0.000 0.485 1046 I N 5.346 125.915 120.570 -0.003 0.000 2.371 1046 I HA 0.050 4.232 4.170 0.019 0.000 0.290 1046 I C -1.421 174.691 176.117 -0.008 0.000 1.028 1046 I CA -2.021 59.285 61.300 0.009 0.000 1.345 1046 I CB 1.201 39.214 38.000 0.022 0.000 1.407 1046 I HN 0.474 nan 8.210 nan 0.000 0.501 1047 P HA -0.110 nan 4.420 nan 0.000 0.213 1047 P C -0.091 177.195 177.300 -0.022 0.000 1.170 1047 P CA 1.255 64.348 63.100 -0.011 0.000 0.898 1047 P CB 0.180 31.879 31.700 -0.002 0.000 0.787 1048 K N 0.372 120.759 120.400 -0.021 0.000 2.266 1048 K HA 0.365 4.697 4.320 0.019 0.000 0.274 1048 K C -1.184 175.374 176.600 -0.069 0.000 1.090 1048 K CA -0.300 55.964 56.287 -0.038 0.000 0.925 1048 K CB 0.801 33.286 32.500 -0.024 0.000 1.225 1048 K HN -0.151 nan 8.250 nan 0.000 0.458 1049 V N 4.090 123.946 119.914 -0.097 0.000 2.483 1049 V HA 0.165 4.296 4.120 0.019 0.000 0.297 1049 V C -0.172 175.800 176.094 -0.204 0.000 1.027 1049 V CA -0.991 61.218 62.300 -0.152 0.000 0.855 1049 V CB 1.709 33.460 31.823 -0.119 0.000 0.995 1049 V HN 0.601 nan 8.190 nan 0.000 0.424 1050 E N 5.138 125.115 120.200 -0.373 0.000 2.349 1050 E HA 0.565 4.926 4.350 0.019 0.000 0.265 1050 E C -0.658 175.767 176.600 -0.292 0.000 1.064 1050 E CA -0.349 55.820 56.400 -0.385 0.000 0.886 1050 E CB 1.545 30.863 29.700 -0.637 0.000 1.036 1050 E HN 0.471 nan 8.360 nan 0.000 0.413 1051 M N 0.883 120.403 119.600 -0.133 0.000 2.326 1051 M HA 0.219 4.710 4.480 0.019 0.000 0.292 1051 M C 0.011 176.322 176.300 0.019 0.000 1.081 1051 M CA -0.870 54.405 55.300 -0.041 0.000 0.919 1051 M CB 1.848 34.429 32.600 -0.031 0.000 1.634 1051 M HN 0.425 nan 8.290 nan 0.000 0.451 1052 S N 0.902 116.649 115.700 0.079 0.000 2.587 1052 S HA 0.225 4.706 4.470 0.019 0.000 0.260 1052 S C -0.187 174.447 174.600 0.058 0.000 1.353 1052 S CA -0.522 57.733 58.200 0.092 0.000 0.995 1052 S CB 0.614 63.901 63.200 0.144 0.000 0.912 1052 S HN 0.594 nan 8.310 nan 0.000 0.568 1053 D N 0.654 121.080 120.400 0.043 0.000 2.339 1053 D HA 0.092 4.744 4.640 0.019 0.000 0.245 1053 D C 0.280 176.584 176.300 0.007 0.000 1.115 1053 D CA -0.141 53.873 54.000 0.024 0.000 0.917 1053 D CB 0.373 41.184 40.800 0.020 0.000 1.192 1053 D HN 0.632 nan 8.370 nan 0.000 0.428 1054 M N 1.362 120.976 119.600 0.023 0.000 2.338 1054 M HA -0.044 4.447 4.480 0.019 0.000 0.360 1054 M C -0.763 175.547 176.300 0.016 0.000 1.547 1054 M CA 1.003 56.336 55.300 0.053 0.000 1.001 1054 M CB -0.137 32.516 32.600 0.088 0.000 2.008 1054 M HN 0.154 nan 8.290 nan 0.000 0.464 1055 S N 5.174 120.805 115.700 -0.115 0.000 2.564 1055 S HA 0.798 5.279 4.470 0.019 0.000 0.274 1055 S C -1.171 173.130 174.600 -0.498 0.000 1.124 1055 S CA -0.742 57.228 58.200 -0.383 0.000 0.869 1055 S CB 1.707 64.487 63.200 -0.701 0.000 1.105 1055 S HN 0.655 nan 8.310 nan 0.000 0.472 1056 F N -0.609 119.040 119.950 -0.501 0.000 2.603 1056 F HA 0.913 5.454 4.527 0.023 0.000 0.317 1056 F C -0.227 175.491 175.800 -0.137 0.000 1.066 1056 F CA -0.806 56.846 58.000 -0.580 0.000 0.941 1056 F CB 0.767 39.047 39.000 -1.200 0.000 1.291 1056 F HN 0.426 nan 8.300 nan 0.000 0.472 1057 S N 0.881 116.722 115.700 0.235 0.000 2.758 1057 S HA 0.350 4.831 4.470 0.019 0.000 0.292 1057 S C 0.849 175.472 174.600 0.037 0.000 1.131 1057 S CA -0.955 57.316 58.200 0.119 0.000 0.997 1057 S CB 1.471 64.712 63.200 0.068 0.000 1.111 1057 S HN 0.722 nan 8.310 nan 0.000 0.552 1058 K N 0.972 121.311 120.400 -0.101 0.000 2.218 1058 K HA -0.160 4.171 4.320 0.019 0.000 0.205 1058 K C 0.671 177.031 176.600 -0.401 0.000 1.046 1058 K CA 1.641 57.780 56.287 -0.246 0.000 0.933 1058 K CB -0.265 32.126 32.500 -0.181 0.000 0.728 1058 K HN 0.610 nan 8.250 nan 0.000 0.454 1059 D N -1.785 118.479 120.400 -0.227 0.000 2.336 1059 D HA -0.082 4.569 4.640 0.019 0.000 0.228 1059 D C -0.145 176.141 176.300 -0.024 0.000 1.120 1059 D CA -0.226 53.669 54.000 -0.175 0.000 0.839 1059 D CB -0.549 40.235 40.800 -0.027 0.000 0.932 1059 D HN 0.368 nan 8.370 nan 0.000 0.509 1060 W N -0.986 120.307 121.300 -0.013 0.000 1.628 1060 W HA -0.276 4.386 4.660 0.003 0.000 0.245 1060 W C 0.561 176.956 176.519 -0.206 0.000 0.995 1060 W CA 0.293 57.520 57.345 -0.198 0.000 0.424 1060 W CB -2.054 27.290 29.460 -0.192 0.000 2.004 1060 W HN -0.007 nan 8.180 nan 0.000 1.271 1061 S N 0.562 116.330 115.700 0.114 0.000 2.562 1061 S HA 0.426 4.908 4.470 0.019 0.000 0.281 1061 S C -0.061 174.430 174.600 -0.181 0.000 1.333 1061 S CA -0.408 57.824 58.200 0.054 0.000 1.052 1061 S CB 0.225 63.466 63.200 0.069 0.000 0.884 1061 S HN 0.069 nan 8.310 nan 0.000 0.506 1062 F N 3.273 123.007 119.950 -0.360 0.000 2.378 1062 F HA 0.537 5.073 4.527 0.014 0.000 0.325 1062 F C 0.096 175.434 175.800 -0.771 0.000 1.097 1062 F CA -0.446 57.172 58.000 -0.637 0.000 1.079 1062 F CB 0.999 39.403 39.000 -0.992 0.000 1.240 1062 F HN 0.590 nan 8.300 nan 0.000 0.519 1063 Y N 0.410 120.579 120.300 -0.218 0.000 2.544 1063 Y HA 0.804 5.363 4.550 0.016 0.000 0.342 1063 Y C -1.842 174.210 175.900 0.253 0.000 1.062 1063 Y CA -1.687 56.442 58.100 0.048 0.000 1.023 1063 Y CB 1.141 39.596 38.460 -0.008 0.000 1.308 1063 Y HN 0.312 nan 8.280 nan 0.000 0.457 1064 I N 3.881 124.749 120.570 0.497 0.000 2.686 1064 I HA 0.344 4.526 4.170 0.019 0.000 0.295 1064 I C -1.574 174.782 176.117 0.398 0.000 1.114 1064 I CA -0.780 60.737 61.300 0.363 0.000 1.038 1064 I CB 2.240 40.400 38.000 0.266 0.000 1.238 1064 I HN 0.731 nan 8.210 nan 0.000 0.420 1065 L N 5.639 127.075 121.223 0.354 0.000 2.294 1065 L HA 0.792 5.143 4.340 0.019 0.000 0.283 1065 L C -0.228 176.753 176.870 0.185 0.000 1.015 1065 L CA -0.090 54.945 54.840 0.325 0.000 0.831 1065 L CB 1.104 43.331 42.059 0.280 0.000 1.217 1065 L HN 0.698 nan 8.230 nan 0.000 0.420 1066 A N 3.978 126.866 122.820 0.113 0.000 2.324 1066 A HA 0.830 5.162 4.320 0.019 0.000 0.330 1066 A C -1.156 176.435 177.584 0.011 0.000 1.165 1066 A CA -0.236 51.805 52.037 0.008 0.000 0.813 1066 A CB 0.549 19.526 19.000 -0.037 0.000 1.197 1066 A HN 1.010 nan 8.150 nan 0.000 0.484 1067 H N -1.509 117.503 119.070 -0.098 0.000 3.017 1067 H HA 0.851 5.418 4.556 0.019 0.000 0.346 1067 H C -0.878 174.372 175.328 -0.130 0.000 1.286 1067 H CA -0.175 55.779 56.048 -0.157 0.000 1.120 1067 H CB 1.552 31.221 29.762 -0.154 0.000 1.860 1067 H HN 0.637 nan 8.280 nan 0.000 0.542 1068 T N 0.371 114.912 114.554 -0.022 0.000 2.932 1068 T HA 0.243 4.605 4.350 0.019 0.000 0.318 1068 T C -1.281 173.437 174.700 0.029 0.000 1.265 1068 T CA -0.839 61.240 62.100 -0.034 0.000 1.036 1068 T CB 1.443 70.259 68.868 -0.086 0.000 1.209 1068 T HN 0.723 nan 8.240 nan 0.000 0.484 1069 E N 2.270 122.514 120.200 0.074 0.000 2.384 1069 E HA 0.475 4.836 4.350 0.019 0.000 0.266 1069 E C -0.699 175.999 176.600 0.164 0.000 1.012 1069 E CA -0.019 56.448 56.400 0.111 0.000 0.901 1069 E CB 0.537 30.283 29.700 0.077 0.000 0.967 1069 E HN 0.437 nan 8.360 nan 0.000 0.435 1070 F N -1.094 118.759 119.950 -0.161 0.000 2.713 1070 F HA 0.458 4.997 4.527 0.020 0.000 0.311 1070 F C -1.342 174.333 175.800 -0.208 0.000 1.141 1070 F CA -1.188 56.676 58.000 -0.226 0.000 0.939 1070 F CB 1.321 39.996 39.000 -0.542 0.000 1.325 1070 F HN 0.065 nan 8.300 nan 0.000 0.453 1071 T N 4.255 118.526 114.554 -0.472 0.000 2.892 1071 T HA 0.441 4.803 4.350 0.019 0.000 0.311 1071 T C -2.920 171.491 174.700 -0.482 0.000 1.033 1071 T CA -1.126 60.659 62.100 -0.525 0.000 0.991 1071 T CB 1.395 70.160 68.868 -0.173 0.000 0.981 1071 T HN 0.486 nan 8.240 nan 0.000 0.457 1072 P HA 0.250 nan 4.420 nan 0.000 0.271 1072 P C -0.272 177.066 177.300 0.062 0.000 1.216 1072 P CA -0.101 62.888 63.100 -0.184 0.000 0.776 1072 P CB 0.778 32.397 31.700 -0.135 0.000 0.881 1073 T N -2.129 112.562 114.554 0.228 0.000 2.864 1073 T HA 0.234 4.595 4.350 0.019 0.000 0.289 1073 T C 0.946 175.753 174.700 0.178 0.000 1.082 1073 T CA -0.695 61.499 62.100 0.156 0.000 1.009 1073 T CB 1.704 70.649 68.868 0.128 0.000 1.234 1073 T HN 0.437 nan 8.240 nan 0.000 0.526 1074 E N -0.253 120.016 120.200 0.115 0.000 2.268 1074 E HA -0.087 4.275 4.350 0.019 0.000 0.195 1074 E C 1.176 177.832 176.600 0.093 0.000 0.995 1074 E CA 1.171 57.629 56.400 0.096 0.000 0.836 1074 E CB -0.057 29.679 29.700 0.060 0.000 0.763 1074 E HN 0.704 nan 8.360 nan 0.000 0.491 1075 T N 0.435 115.044 114.554 0.092 0.000 3.046 1075 T HA 0.018 4.379 4.350 0.019 0.000 0.242 1075 T C 0.030 174.771 174.700 0.069 0.000 1.018 1075 T CA -0.089 62.052 62.100 0.068 0.000 1.131 1075 T CB 0.150 69.046 68.868 0.046 0.000 0.904 1075 T HN 0.112 nan 8.240 nan 0.000 0.459 1076 D N 2.380 122.831 120.400 0.084 0.000 2.399 1076 D HA 0.220 4.871 4.640 0.019 0.000 0.241 1076 D C -0.182 176.125 176.300 0.012 0.000 1.133 1076 D CA 0.694 54.692 54.000 -0.004 0.000 0.890 1076 D CB 0.942 41.709 40.800 -0.056 0.000 1.201 1076 D HN 0.100 nan 8.370 nan 0.000 0.432 1077 T N 1.463 115.943 114.554 -0.123 0.000 2.856 1077 T HA 0.458 4.819 4.350 0.019 0.000 0.283 1077 T C -0.741 173.840 174.700 -0.197 0.000 1.008 1077 T CA -0.462 61.661 62.100 0.039 0.000 0.997 1077 T CB 0.634 69.596 68.868 0.157 0.000 0.992 1077 T HN 0.132 nan 8.240 nan 0.000 0.454 1078 Y N 0.610 121.117 120.300 0.344 0.000 2.462 1078 Y HA 0.721 5.282 4.550 0.018 0.000 0.346 1078 Y C 0.135 176.113 175.900 0.129 0.000 0.976 1078 Y CA -0.878 57.340 58.100 0.197 0.000 1.044 1078 Y CB 2.101 40.652 38.460 0.152 0.000 1.230 1078 Y HN 0.877 nan 8.280 nan 0.000 0.455 1079 A N 0.726 123.589 122.820 0.072 0.000 2.610 1079 A HA 0.691 5.022 4.320 0.019 0.000 0.291 1079 A C -1.888 175.629 177.584 -0.111 0.000 1.086 1079 A CA -0.755 51.199 52.037 -0.139 0.000 0.677 1079 A CB 1.173 19.794 19.000 -0.632 0.000 1.278 1079 A HN 0.829 nan 8.150 nan 0.000 0.414 1080 c N 0.944 119.475 118.600 -0.116 0.000 2.379 1080 c HA 0.811 5.392 4.570 0.019 0.000 0.323 1080 c C -0.151 173.876 174.090 -0.105 0.000 1.262 1080 c CA -0.474 55.800 56.329 -0.091 0.000 1.581 1080 c CB 0.480 42.956 42.510 -0.057 0.000 2.221 1080 c HN 0.783 nan 8.230 nan 0.000 0.497 1081 R N 4.763 125.205 120.500 -0.096 0.000 2.310 1081 R HA 0.647 4.998 4.340 0.019 0.000 0.324 1081 R C -1.521 174.733 176.300 -0.077 0.000 0.955 1081 R CA -0.278 55.770 56.100 -0.085 0.000 0.830 1081 R CB 1.529 31.781 30.300 -0.079 0.000 1.154 1081 R HN 0.672 nan 8.270 nan 0.000 0.458 1082 V N 4.535 124.406 119.914 -0.073 0.000 2.417 1082 V HA 0.306 4.438 4.120 0.019 0.000 0.291 1082 V C -0.330 175.727 176.094 -0.061 0.000 1.024 1082 V CA -0.760 61.485 62.300 -0.092 0.000 0.861 1082 V CB 1.633 33.385 31.823 -0.119 0.000 0.985 1082 V HN 0.519 nan 8.190 nan 0.000 0.436 1083 K N 3.792 124.157 120.400 -0.058 0.000 2.358 1083 K HA 0.645 4.977 4.320 0.019 0.000 0.260 1083 K C -1.183 175.432 176.600 0.025 0.000 0.956 1083 K CA -0.439 55.840 56.287 -0.013 0.000 0.834 1083 K CB 1.030 33.522 32.500 -0.014 0.000 1.102 1083 K HN 0.864 nan 8.250 nan 0.000 0.431 1084 H N 1.281 120.310 119.070 -0.069 0.000 2.961 1084 H HA 0.351 4.916 4.556 0.014 0.000 0.371 1084 H C -0.236 175.097 175.328 0.008 0.000 1.190 1084 H CA -0.563 55.453 56.048 -0.054 0.000 1.138 1084 H CB 1.656 31.352 29.762 -0.110 0.000 1.816 1084 H HN 0.675 nan 8.280 nan 0.000 0.551 1085 D N 1.284 121.371 120.400 -0.522 0.000 2.311 1085 D HA -0.135 4.517 4.640 0.019 0.000 0.212 1085 D C 1.483 177.705 176.300 -0.130 0.000 0.972 1085 D CA 1.583 55.411 54.000 -0.286 0.000 0.887 1085 D CB -0.040 40.591 40.800 -0.281 0.000 0.915 1085 D HN 0.520 nan 8.370 nan 0.000 0.497 1086 S N -0.727 114.968 115.700 -0.007 0.000 2.603 1086 S HA 0.062 4.543 4.470 0.019 0.000 0.220 1086 S C 0.737 175.412 174.600 0.126 0.000 0.967 1086 S CA -0.220 58.076 58.200 0.159 0.000 0.920 1086 S CB -0.273 63.134 63.200 0.344 0.000 0.773 1086 S HN 0.098 nan 8.310 nan 0.000 0.529 1087 M N 0.243 119.899 119.600 0.093 0.000 2.326 1087 M HA 0.667 5.159 4.480 0.019 0.000 0.292 1087 M C 0.895 177.217 176.300 0.037 0.000 1.081 1087 M CA -0.596 54.744 55.300 0.066 0.000 0.919 1087 M CB 1.956 34.599 32.600 0.071 0.000 1.634 1087 M HN -0.038 nan 8.290 nan 0.000 0.451 1088 A N 2.183 125.020 122.820 0.029 0.000 1.873 1088 A HA -0.059 4.272 4.320 0.019 0.000 0.218 1088 A C 0.642 178.235 177.584 0.015 0.000 1.193 1088 A CA 1.479 53.527 52.037 0.018 0.000 0.629 1088 A CB -0.235 18.775 19.000 0.017 0.000 0.826 1088 A HN 0.864 nan 8.150 nan 0.000 0.447 1089 E N -0.522 119.689 120.200 0.019 0.000 2.221 1089 E HA 0.450 4.812 4.350 0.019 0.000 0.268 1089 E C -2.694 173.916 176.600 0.016 0.000 0.933 1089 E CA -2.531 53.878 56.400 0.015 0.000 0.809 1089 E CB 0.924 30.633 29.700 0.016 0.000 1.190 1089 E HN 0.129 nan 8.360 nan 0.000 0.406 1090 P HA -0.012 nan 4.420 nan 0.000 0.268 1090 P C -1.001 176.299 177.300 0.001 0.000 1.208 1090 P CA 0.070 63.170 63.100 0.000 0.000 0.777 1090 P CB 0.489 32.184 31.700 -0.009 0.000 0.875 1091 K N 1.080 121.475 120.400 -0.008 0.000 2.323 1091 K HA 0.432 4.763 4.320 0.019 0.000 0.259 1091 K C -1.053 175.533 176.600 -0.023 0.000 0.947 1091 K CA -0.372 55.913 56.287 -0.004 0.000 0.819 1091 K CB 0.779 33.280 32.500 0.002 0.000 1.109 1091 K HN 0.342 nan 8.250 nan 0.000 0.429 1092 T N 2.982 117.524 114.554 -0.019 0.000 2.770 1092 T HA 0.315 4.677 4.350 0.019 0.000 0.283 1092 T C -0.754 173.920 174.700 -0.045 0.000 0.988 1092 T CA -0.617 61.441 62.100 -0.070 0.000 0.957 1092 T CB 1.248 70.048 68.868 -0.114 0.000 0.930 1092 T HN 0.231 nan 8.240 nan 0.000 0.443 1093 V N 4.180 124.057 119.914 -0.062 0.000 2.417 1093 V HA 0.409 4.540 4.120 0.019 0.000 0.291 1093 V C -0.837 175.252 176.094 -0.008 0.000 1.024 1093 V CA -1.000 61.317 62.300 0.028 0.000 0.861 1093 V CB 0.903 32.763 31.823 0.062 0.000 0.985 1093 V HN 0.777 nan 8.190 nan 0.000 0.436 1094 Y N 2.229 122.587 120.300 0.096 0.000 2.301 1094 Y HA 0.313 4.874 4.550 0.019 0.000 0.325 1094 Y C 0.063 176.081 175.900 0.196 0.000 1.203 1094 Y CA -0.107 58.075 58.100 0.136 0.000 1.255 1094 Y CB 0.937 39.455 38.460 0.097 0.000 1.232 1094 Y HN 0.768 nan 8.280 nan 0.000 0.501 1095 W N 4.748 126.184 121.300 0.228 0.000 2.266 1095 W HA 0.257 4.928 4.660 0.018 0.000 0.317 1095 W C -0.900 175.743 176.519 0.208 0.000 1.310 1095 W CA -0.668 56.781 57.345 0.174 0.000 1.207 1095 W CB 0.501 30.038 29.460 0.130 0.000 1.199 1095 W HN 0.412 nan 8.180 nan 0.000 0.544 1096 D N 5.470 125.569 120.400 -0.503 0.000 2.492 1096 D HA 0.160 4.811 4.640 0.019 0.000 0.248 1096 D C 1.283 177.006 176.300 -0.963 0.000 1.101 1096 D CA -0.637 53.023 54.000 -0.566 0.000 0.840 1096 D CB 1.302 41.980 40.800 -0.204 0.000 1.209 1096 D HN 0.659 nan 8.370 nan 0.000 0.524 1097 R N 2.345 122.168 120.500 -1.127 0.000 2.241 1097 R HA -0.047 4.304 4.340 0.019 0.000 0.224 1097 R C -0.249 175.904 176.300 -0.245 0.000 1.101 1097 R CA 0.896 56.536 56.100 -0.767 0.000 0.995 1097 R CB 0.037 30.036 30.300 -0.500 0.000 0.870 1097 R HN 0.176 nan 8.270 nan 0.000 0.463 1098 D N 0.386 120.657 120.400 -0.215 0.000 2.319 1098 D HA 0.170 4.822 4.640 0.019 0.000 0.230 1098 D C 0.481 176.751 176.300 -0.049 0.000 1.094 1098 D CA 0.586 54.531 54.000 -0.090 0.000 0.856 1098 D CB 0.292 41.046 40.800 -0.077 0.000 0.915 1098 D HN 0.334 nan 8.370 nan 0.000 0.517 1099 M N 0.000 119.572 119.600 -0.046 0.000 2.572 1099 M HA 0.000 4.491 4.480 0.019 0.000 0.227 1099 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1099 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1099 M HN 0.000 nan 8.290 nan 0.000 0.411