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 1uup_1_A DATA FIRST_RESID 1001 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYLTDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDSN TSQIEVYLTT K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1001 Q C 0.000 176.152 176.000 0.254 0.000 1.003 1001 Q CA 0.000 55.887 55.803 0.140 0.000 1.022 1001 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 1002 Q N 1.362 121.283 119.800 0.201 0.000 2.386 1002 Q HA 0.086 4.425 4.340 -0.002 0.000 0.282 1002 Q C -0.837 175.288 176.000 0.208 0.000 1.050 1002 Q CA 0.073 55.969 55.803 0.157 0.000 0.918 1002 Q CB 0.320 29.110 28.738 0.086 0.000 1.266 1002 Q HN 0.476 nan 8.270 nan 0.000 0.423 1003 D N 4.737 125.138 120.400 0.002 0.000 2.515 1003 D HA -0.003 4.637 4.640 -0.002 0.000 0.232 1003 D C -2.081 173.887 176.300 -0.553 0.000 1.157 1003 D CA -0.364 53.443 54.000 -0.321 0.000 0.871 1003 D CB 0.163 40.776 40.800 -0.311 0.000 1.200 1003 D HN 0.409 nan 8.370 nan 0.000 0.466 1004 P HA -0.013 nan 4.420 nan 0.000 0.271 1004 P C -0.435 176.459 177.300 -0.677 0.000 1.244 1004 P CA -0.176 62.131 63.100 -1.322 0.000 0.793 1004 P CB 0.724 30.927 31.700 -2.495 0.000 0.984 1005 D N 0.188 120.331 120.400 -0.428 0.000 2.192 1005 D HA 0.216 4.855 4.640 -0.002 0.000 0.246 1005 D C -1.740 174.422 176.300 -0.230 0.000 1.042 1005 D CA -2.407 51.442 54.000 -0.251 0.000 0.847 1005 D CB 1.582 42.310 40.800 -0.121 0.000 1.186 1005 D HN -0.014 nan 8.370 nan 0.000 0.461 1006 P HA -0.195 nan 4.420 nan 0.000 0.218 1006 P C 1.166 178.425 177.300 -0.068 0.000 1.154 1006 P CA 1.618 64.648 63.100 -0.116 0.000 0.872 1006 P CB 0.166 31.818 31.700 -0.081 0.000 0.790 1007 S N -2.014 113.655 115.700 -0.051 0.000 2.593 1007 S HA -0.026 4.443 4.470 -0.002 0.000 0.217 1007 S C 1.683 176.284 174.600 0.001 0.000 0.966 1007 S CA 0.088 58.281 58.200 -0.012 0.000 0.914 1007 S CB -0.641 62.556 63.200 -0.005 0.000 0.776 1007 S HN 0.183 nan 8.310 nan 0.000 0.523 1008 Q N 0.492 120.270 119.800 -0.036 0.000 2.220 1008 Q HA 0.394 4.733 4.340 -0.002 0.000 0.205 1008 Q C -0.582 175.395 176.000 -0.039 0.000 0.865 1008 Q CA -0.156 55.641 55.803 -0.010 0.000 0.960 1008 Q CB 0.150 28.880 28.738 -0.014 0.000 1.097 1008 Q HN 0.559 nan 8.270 nan 0.000 0.493 1009 L N 1.091 122.286 121.223 -0.046 0.000 2.317 1009 L HA 0.404 4.743 4.340 -0.002 0.000 0.281 1009 L C -0.378 176.552 176.870 0.101 0.000 1.024 1009 L CA -0.856 53.963 54.840 -0.036 0.000 0.810 1009 L CB 1.420 43.469 42.059 -0.017 0.000 1.240 1009 L HN 0.233 nan 8.230 nan 0.000 0.427 1010 H N 2.419 121.617 119.070 0.212 0.000 2.815 1010 H HA 0.221 4.776 4.556 -0.002 0.000 0.350 1010 H C -0.400 175.026 175.328 0.163 0.000 1.080 1010 H CA -0.405 55.757 56.048 0.189 0.000 1.433 1010 H CB 0.707 30.610 29.762 0.235 0.000 1.432 1010 H HN 0.360 nan 8.280 nan 0.000 0.592 1011 R N 1.390 121.999 120.500 0.181 0.000 2.255 1011 R HA 0.060 4.400 4.340 -0.002 0.000 0.326 1011 R C 1.007 177.215 176.300 -0.154 0.000 0.986 1011 R CA -0.222 55.884 56.100 0.011 0.000 0.847 1011 R CB 1.241 31.551 30.300 0.018 0.000 1.111 1011 R HN 0.778 nan 8.270 nan 0.000 0.452 1012 S N 1.035 116.431 115.700 -0.507 0.000 2.419 1012 S HA -0.220 4.249 4.470 -0.002 0.000 0.235 1012 S C 1.913 176.351 174.600 -0.271 0.000 1.019 1012 S CA 1.538 59.340 58.200 -0.662 0.000 0.982 1012 S CB -0.179 62.245 63.200 -1.292 0.000 0.789 1012 S HN 0.673 nan 8.310 nan 0.000 0.490 1013 S N 1.317 116.907 115.700 -0.184 0.000 2.442 1013 S HA 0.046 4.515 4.470 -0.002 0.000 0.236 1013 S C 1.552 176.121 174.600 -0.051 0.000 1.007 1013 S CA 0.726 58.871 58.200 -0.092 0.000 0.965 1013 S CB -0.489 62.674 63.200 -0.062 0.000 0.773 1013 S HN 0.378 nan 8.310 nan 0.000 0.504 1014 L N 1.448 122.644 121.223 -0.046 0.000 2.477 1014 L HA 0.398 4.737 4.340 -0.002 0.000 0.220 1014 L C 0.445 177.320 176.870 0.009 0.000 1.106 1014 L CA 0.043 54.877 54.840 -0.010 0.000 0.851 1014 L CB -0.515 41.545 42.059 0.003 0.000 0.994 1014 L HN 0.174 nan 8.230 nan 0.000 0.462 1015 V N 1.421 121.333 119.914 -0.003 0.000 2.585 1015 V HA 0.046 4.165 4.120 -0.002 0.000 0.296 1015 V C 0.642 176.797 176.094 0.102 0.000 1.035 1015 V CA -0.406 61.925 62.300 0.052 0.000 1.084 1015 V CB 0.239 32.072 31.823 0.016 0.000 0.953 1015 V HN 0.116 nan 8.190 nan 0.000 0.483 1016 K N 4.369 124.867 120.400 0.163 0.000 2.211 1016 K HA 0.318 4.637 4.320 -0.002 0.000 0.275 1016 K C 0.256 176.968 176.600 0.187 0.000 1.024 1016 K CA -0.366 55.999 56.287 0.130 0.000 0.887 1016 K CB 0.789 33.341 32.500 0.087 0.000 1.084 1016 K HN 0.770 nan 8.250 nan 0.000 0.463 1017 N N 2.066 120.848 118.700 0.136 0.000 2.746 1017 N HA -0.192 4.547 4.740 -0.002 0.000 0.250 1017 N C 0.530 176.199 175.510 0.264 0.000 1.055 1017 N CA 0.164 53.301 53.050 0.146 0.000 0.699 1017 N CB -1.035 37.486 38.487 0.056 0.000 0.919 1017 N HN 0.438 nan 8.380 nan 0.000 0.548 1018 L N 1.446 122.804 121.223 0.224 0.000 2.275 1018 L HA -0.129 4.210 4.340 -0.002 0.000 0.215 1018 L C 2.625 179.617 176.870 0.204 0.000 1.119 1018 L CA 1.846 56.818 54.840 0.220 0.000 0.790 1018 L CB -0.237 41.911 42.059 0.148 0.000 0.919 1018 L HN 0.390 nan 8.230 nan 0.000 0.443 1019 Q N -1.291 118.622 119.800 0.187 0.000 2.368 1019 Q HA -0.227 4.112 4.340 -0.002 0.000 0.210 1019 Q C 1.274 177.502 176.000 0.379 0.000 0.982 1019 Q CA 1.469 57.389 55.803 0.195 0.000 0.884 1019 Q CB -0.969 27.890 28.738 0.201 0.000 0.933 1019 Q HN 0.539 nan 8.270 nan 0.000 0.460 1020 N N 0.614 119.536 118.700 0.370 0.000 2.331 1020 N HA -0.014 4.725 4.740 -0.002 0.000 0.180 1020 N C 1.642 177.343 175.510 0.318 0.000 1.019 1020 N CA 0.744 54.026 53.050 0.386 0.000 0.881 1020 N CB 0.070 38.708 38.487 0.253 0.000 0.972 1020 N HN 0.266 nan 8.380 nan 0.000 0.435 1021 I N 0.065 120.749 120.570 0.190 0.000 2.406 1021 I HA -0.186 3.983 4.170 -0.002 0.000 0.249 1021 I C 2.127 178.162 176.117 -0.136 0.000 1.122 1021 I CA 0.538 61.797 61.300 -0.068 0.000 1.431 1021 I CB -1.157 36.605 38.000 -0.397 0.000 1.087 1021 I HN 0.076 nan 8.210 nan 0.000 0.424 1022 Y N 2.018 122.170 120.300 -0.246 0.000 2.053 1022 Y HA -0.308 4.241 4.550 -0.002 0.000 0.277 1022 Y C 2.459 178.303 175.900 -0.094 0.000 1.159 1022 Y CA 1.869 59.848 58.100 -0.202 0.000 1.125 1022 Y CB -0.978 37.319 38.460 -0.272 0.000 0.969 1022 Y HN 0.022 nan 8.280 nan 0.000 0.492 1023 F N -0.159 119.790 119.950 -0.002 0.000 2.250 1023 F HA -0.232 4.294 4.527 -0.001 0.000 0.301 1023 F C 2.255 178.015 175.800 -0.066 0.000 1.077 1023 F CA 1.136 59.091 58.000 -0.076 0.000 1.348 1023 F CB -0.459 38.601 39.000 0.099 0.000 1.040 1023 F HN 0.102 nan 8.300 nan 0.000 0.509 1024 L N -1.629 119.652 121.223 0.098 0.000 2.056 1024 L HA -0.225 4.114 4.340 -0.002 0.000 0.207 1024 L C 1.828 178.585 176.870 -0.187 0.000 1.078 1024 L CA 1.525 56.330 54.840 -0.058 0.000 0.749 1024 L CB -0.651 41.308 42.059 -0.166 0.000 0.901 1024 L HN 0.169 nan 8.230 nan 0.000 0.433 1025 Y N -1.281 119.106 120.300 0.146 0.000 2.500 1025 Y HA -0.051 4.498 4.550 -0.001 0.000 0.270 1025 Y C 2.394 178.399 175.900 0.175 0.000 1.134 1025 Y CA 0.185 58.453 58.100 0.282 0.000 1.293 1025 Y CB 0.167 38.772 38.460 0.243 0.000 1.063 1025 Y HN 0.110 nan 8.280 nan 0.000 0.534 1026 E N 0.880 121.076 120.200 -0.005 0.000 2.060 1026 E HA 0.065 4.414 4.350 -0.002 0.000 0.189 1026 E C 1.566 178.196 176.600 0.049 0.000 0.974 1026 E CA 0.727 57.043 56.400 -0.140 0.000 0.808 1026 E CB -0.447 28.822 29.700 -0.719 0.000 0.768 1026 E HN 0.239 nan 8.360 nan 0.000 0.453 1027 G N 0.284 109.128 108.800 0.074 0.000 2.684 1027 G HA2 0.065 4.024 3.960 -0.002 0.000 0.255 1027 G HA3 0.065 4.024 3.960 -0.002 0.000 0.255 1027 G C -0.411 174.566 174.900 0.128 0.000 1.219 1027 G CA -0.375 44.794 45.100 0.114 0.000 0.901 1027 G HN 0.114 nan 8.290 nan 0.000 0.548 1028 D N 0.904 121.348 120.400 0.074 0.000 2.399 1028 D HA 0.227 4.866 4.640 -0.002 0.000 0.241 1028 D C -1.432 174.751 176.300 -0.195 0.000 1.133 1028 D CA -0.338 53.663 54.000 0.002 0.000 0.890 1028 D CB 1.211 42.009 40.800 -0.003 0.000 1.201 1028 D HN 0.136 nan 8.370 nan 0.000 0.432 1029 P HA 0.154 nan 4.420 nan 0.000 0.279 1029 P C -0.627 176.409 177.300 -0.440 0.000 1.276 1029 P CA -0.542 62.154 63.100 -0.674 0.000 0.801 1029 P CB 0.876 31.920 31.700 -1.094 0.000 1.127 1030 V N 1.083 120.754 119.914 -0.404 0.000 2.350 1030 V HA 0.382 4.501 4.120 -0.002 0.000 0.276 1030 V C 0.555 176.422 176.094 -0.378 0.000 1.028 1030 V CA 0.025 62.174 62.300 -0.251 0.000 0.860 1030 V CB 0.661 32.389 31.823 -0.158 0.000 0.990 1030 V HN 0.826 nan 8.190 nan 0.000 0.453 1031 T N 1.527 115.800 114.554 -0.469 0.000 2.886 1031 T HA 0.783 5.132 4.350 -0.002 0.000 0.292 1031 T C -0.996 173.273 174.700 -0.720 0.000 1.012 1031 T CA -0.795 61.013 62.100 -0.486 0.000 0.982 1031 T CB 1.665 70.251 68.868 -0.470 0.000 1.018 1031 T HN 0.672 nan 8.240 nan 0.000 0.451 1032 H N 0.483 119.493 119.070 -0.099 0.000 2.954 1032 H HA 0.465 5.020 4.556 -0.002 0.000 0.361 1032 H C 0.410 175.709 175.328 -0.049 0.000 1.122 1032 H CA -0.825 55.182 56.048 -0.068 0.000 1.217 1032 H CB 1.976 31.691 29.762 -0.078 0.000 1.776 1032 H HN 0.509 nan 8.280 nan 0.000 0.533 1033 E N 1.468 121.699 120.200 0.051 0.000 2.021 1033 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 1033 E C -0.046 176.483 176.600 -0.118 0.000 0.971 1033 E CA 0.553 56.951 56.400 -0.003 0.000 0.825 1033 E CB 0.130 29.805 29.700 -0.043 0.000 0.788 1033 E HN 0.534 nan 8.360 nan 0.000 0.460 1034 N N 0.691 119.282 118.700 -0.181 0.000 2.936 1034 N HA 0.215 4.954 4.740 -0.002 0.000 0.243 1034 N C -1.157 174.333 175.510 -0.034 0.000 1.149 1034 N CA -0.227 52.686 53.050 -0.228 0.000 0.914 1034 N CB 0.721 39.011 38.487 -0.330 0.000 1.179 1034 N HN -0.122 nan 8.380 nan 0.000 0.502 1035 V N -0.402 119.541 119.914 0.048 0.000 2.876 1035 V HA 0.584 4.703 4.120 -0.002 0.000 0.312 1035 V C -0.678 175.572 176.094 0.259 0.000 1.085 1035 V CA -1.059 61.323 62.300 0.136 0.000 0.945 1035 V CB 1.937 33.853 31.823 0.155 0.000 1.017 1035 V HN 0.278 nan 8.190 nan 0.000 0.428 1036 K N 2.404 122.929 120.400 0.207 0.000 2.221 1036 K HA 0.631 4.950 4.320 -0.002 0.000 0.258 1036 K C 0.410 176.966 176.600 -0.074 0.000 0.944 1036 K CA -0.116 56.259 56.287 0.146 0.000 0.823 1036 K CB 1.840 34.380 32.500 0.066 0.000 1.113 1036 K HN 1.227 nan 8.250 nan 0.000 0.431 1037 S N 1.699 117.153 115.700 -0.411 0.000 2.559 1037 S HA -0.006 4.463 4.470 -0.002 0.000 0.282 1037 S C 0.752 175.115 174.600 -0.395 0.000 1.336 1037 S CA -0.538 57.096 58.200 -0.943 0.000 1.037 1037 S CB 1.170 63.942 63.200 -0.713 0.000 0.853 1037 S HN 0.424 nan 8.310 nan 0.000 0.523 1038 V N 0.896 120.604 119.914 -0.343 0.000 3.219 1038 V HA 0.281 4.400 4.120 -0.002 0.000 0.240 1038 V C 0.717 176.740 176.094 -0.118 0.000 1.222 1038 V CA 0.945 63.147 62.300 -0.164 0.000 1.181 1038 V CB 0.178 31.935 31.823 -0.111 0.000 0.941 1038 V HN 0.986 nan 8.190 nan 0.000 0.471 1039 D N -1.130 119.195 120.400 -0.125 0.000 2.837 1039 D HA 0.445 5.084 4.640 -0.002 0.000 0.294 1039 D C -1.303 174.959 176.300 -0.064 0.000 1.158 1039 D CA -0.323 53.639 54.000 -0.064 0.000 1.073 1039 D CB 2.332 43.123 40.800 -0.015 0.000 1.419 1039 D HN 0.095 nan 8.370 nan 0.000 0.584 1040 Q N 1.161 120.944 119.800 -0.029 0.000 2.443 1040 Q HA 0.161 4.500 4.340 -0.002 0.000 0.241 1040 Q C -0.882 175.096 176.000 -0.037 0.000 0.880 1040 Q CA -0.452 55.334 55.803 -0.028 0.000 0.974 1040 Q CB 1.395 30.114 28.738 -0.030 0.000 1.482 1040 Q HN 0.334 nan 8.270 nan 0.000 0.448 1041 L N 4.486 125.673 121.223 -0.060 0.000 1.982 1041 L HA 0.293 4.632 4.340 -0.002 0.000 0.206 1041 L C -0.119 176.682 176.870 -0.116 0.000 1.078 1041 L CA 1.742 56.509 54.840 -0.121 0.000 0.749 1041 L CB -0.031 41.886 42.059 -0.236 0.000 0.894 1041 L HN 0.681 nan 8.230 nan 0.000 0.436 1042 L N -1.303 119.846 121.223 -0.124 0.000 2.332 1042 L HA 0.290 4.629 4.340 -0.002 0.000 0.269 1042 L C 1.632 178.407 176.870 -0.158 0.000 1.016 1042 L CA -0.432 54.288 54.840 -0.201 0.000 0.809 1042 L CB 1.483 43.306 42.059 -0.392 0.000 1.280 1042 L HN -0.059 nan 8.230 nan 0.000 0.447 1043 S N -1.220 114.372 115.700 -0.181 0.000 2.440 1043 S HA -0.165 4.304 4.470 -0.002 0.000 0.238 1043 S C 1.294 175.905 174.600 0.019 0.000 1.010 1043 S CA 1.258 59.412 58.200 -0.077 0.000 0.972 1043 S CB -0.519 62.640 63.200 -0.069 0.000 0.774 1043 S HN 0.777 nan 8.310 nan 0.000 0.501 1044 H N 0.481 119.560 119.070 0.015 0.000 2.529 1044 H HA 0.344 4.899 4.556 -0.002 0.000 0.277 1044 H C -0.260 175.092 175.328 0.040 0.000 1.004 1044 H CA -0.194 55.876 56.048 0.036 0.000 1.167 1044 H CB -0.041 29.745 29.762 0.040 0.000 1.445 1044 H HN 0.458 nan 8.280 nan 0.000 0.554 1045 D N 0.810 121.392 120.400 0.304 0.000 2.450 1045 D HA 0.521 5.160 4.640 -0.002 0.000 0.238 1045 D C -0.762 175.598 176.300 0.100 0.000 1.020 1045 D CA -0.898 53.215 54.000 0.188 0.000 1.010 1045 D CB 1.999 42.900 40.800 0.167 0.000 1.342 1045 D HN 0.166 nan 8.370 nan 0.000 0.530 1046 L N 0.096 121.370 121.223 0.086 0.000 2.464 1046 L HA 0.475 4.814 4.340 -0.002 0.000 0.266 1046 L C -0.943 175.945 176.870 0.030 0.000 0.965 1046 L CA -0.929 53.931 54.840 0.034 0.000 0.833 1046 L CB 2.022 44.134 42.059 0.088 0.000 1.296 1046 L HN 0.431 nan 8.230 nan 0.000 0.405 1047 I N 2.156 122.675 120.570 -0.085 0.000 2.392 1047 I HA 0.385 4.554 4.170 -0.002 0.000 0.295 1047 I C -1.055 174.930 176.117 -0.220 0.000 0.985 1047 I CA -0.438 60.844 61.300 -0.029 0.000 1.221 1047 I CB 1.409 39.425 38.000 0.026 0.000 1.366 1047 I HN 0.358 nan 8.210 nan 0.000 0.467 1048 Y N 3.397 123.670 120.300 -0.046 0.000 2.468 1048 Y HA 0.296 4.845 4.550 -0.002 0.000 0.342 1048 Y C 0.242 176.099 175.900 -0.072 0.000 1.021 1048 Y CA -0.868 57.193 58.100 -0.065 0.000 1.079 1048 Y CB 1.339 39.737 38.460 -0.103 0.000 1.226 1048 Y HN 0.434 nan 8.280 nan 0.000 0.460 1049 N N 2.326 121.055 118.700 0.049 0.000 3.105 1049 N HA 0.413 5.152 4.740 -0.002 0.000 0.256 1049 N C -1.553 173.949 175.510 -0.014 0.000 1.174 1049 N CA -0.233 52.821 53.050 0.007 0.000 1.030 1049 N CB 0.011 38.488 38.487 -0.016 0.000 1.305 1049 N HN 0.462 nan 8.380 nan 0.000 0.509 1050 V N -0.724 119.161 119.914 -0.049 0.000 3.141 1050 V HA 0.914 5.033 4.120 -0.002 0.000 0.312 1050 V C -0.150 175.902 176.094 -0.070 0.000 1.157 1050 V CA -0.875 61.321 62.300 -0.173 0.000 1.041 1050 V CB 1.495 32.908 31.823 -0.683 0.000 1.071 1050 V HN 0.385 nan 8.190 nan 0.000 0.441 1051 S N -0.168 115.471 115.700 -0.101 0.000 2.671 1051 S HA 1.046 5.515 4.470 -0.002 0.000 0.277 1051 S C -0.226 174.078 174.600 -0.493 0.000 1.165 1051 S CA -0.098 57.896 58.200 -0.344 0.000 0.822 1051 S CB 1.488 64.541 63.200 -0.244 0.000 1.150 1051 S HN 2.360 nan 8.310 nan 0.000 0.479 1052 G N -0.383 107.815 108.800 -1.002 0.000 2.634 1052 G HA2 0.689 4.648 3.960 -0.002 0.000 0.309 1052 G HA3 0.689 4.648 3.960 -0.002 0.000 0.309 1052 G C -3.566 171.054 174.900 -0.466 0.000 1.299 1052 G CA -1.066 43.675 45.100 -0.598 0.000 0.798 1052 G HN 0.651 nan 8.290 nan 0.000 0.490 1053 P HA 0.248 nan 4.420 nan 0.000 0.271 1053 P C 0.338 177.599 177.300 -0.065 0.000 1.218 1053 P CA 0.276 63.309 63.100 -0.111 0.000 0.780 1053 P CB 0.471 32.147 31.700 -0.042 0.000 0.901 1054 N N -1.389 117.279 118.700 -0.054 0.000 2.927 1054 N HA -0.265 4.474 4.740 -0.002 0.000 0.215 1054 N C -0.232 175.358 175.510 0.134 0.000 0.868 1054 N CA 1.263 54.313 53.050 -0.001 0.000 1.075 1054 N CB -1.267 37.189 38.487 -0.051 0.000 0.989 1054 N HN 0.633 nan 8.380 nan 0.000 0.609 1055 Y N -0.174 120.159 120.300 0.056 0.000 2.588 1055 Y HA 0.598 5.147 4.550 -0.001 0.000 0.343 1055 Y C -0.894 175.012 175.900 0.010 0.000 1.065 1055 Y CA -0.674 57.460 58.100 0.057 0.000 1.038 1055 Y CB 1.268 39.802 38.460 0.123 0.000 1.297 1055 Y HN 0.028 nan 8.280 nan 0.000 0.467 1056 D N -0.636 119.832 120.400 0.115 0.000 2.562 1056 D HA 0.247 4.886 4.640 -0.002 0.000 0.246 1056 D C -0.680 175.674 176.300 0.091 0.000 1.347 1056 D CA -0.344 53.661 54.000 0.009 0.000 0.800 1056 D CB 0.643 41.418 40.800 -0.042 0.000 1.111 1056 D HN 0.462 nan 8.370 nan 0.000 0.508 1057 K N 0.426 120.944 120.400 0.196 0.000 2.553 1057 K HA 0.490 4.809 4.320 -0.002 0.000 0.250 1057 K C -2.251 174.374 176.600 0.042 0.000 0.953 1057 K CA -0.979 55.350 56.287 0.070 0.000 0.800 1057 K CB 2.088 34.555 32.500 -0.055 0.000 1.243 1057 K HN 0.033 nan 8.250 nan 0.000 0.435 1058 L N 3.563 124.790 121.223 0.006 0.000 2.356 1058 L HA 0.524 4.863 4.340 -0.002 0.000 0.277 1058 L C -1.311 175.545 176.870 -0.023 0.000 0.996 1058 L CA -0.200 54.565 54.840 -0.125 0.000 0.822 1058 L CB 1.440 43.386 42.059 -0.187 0.000 1.256 1058 L HN 0.550 nan 8.230 nan 0.000 0.413 1059 K N 2.924 123.268 120.400 -0.093 0.000 2.307 1059 K HA 0.530 4.849 4.320 -0.002 0.000 0.263 1059 K C -1.046 175.486 176.600 -0.113 0.000 0.973 1059 K CA -0.378 55.891 56.287 -0.030 0.000 0.846 1059 K CB 1.372 33.875 32.500 0.006 0.000 1.100 1059 K HN 0.711 nan 8.250 nan 0.000 0.438 1060 T N 2.904 117.442 114.554 -0.027 0.000 2.779 1060 T HA 0.235 4.584 4.350 -0.002 0.000 0.280 1060 T C -1.000 173.670 174.700 -0.049 0.000 0.987 1060 T CA -0.576 61.481 62.100 -0.071 0.000 0.966 1060 T CB 0.916 69.763 68.868 -0.034 0.000 0.933 1060 T HN 0.620 nan 8.240 nan 0.000 0.442 1061 E N 4.560 124.683 120.200 -0.129 0.000 2.115 1061 E HA 0.391 4.740 4.350 -0.002 0.000 0.282 1061 E C -0.151 176.458 176.600 0.015 0.000 0.987 1061 E CA -0.349 55.993 56.400 -0.097 0.000 0.797 1061 E CB 1.068 30.634 29.700 -0.225 0.000 1.086 1061 E HN 0.574 nan 8.360 nan 0.000 0.397 1062 L N 2.530 123.761 121.223 0.013 0.000 2.751 1062 L HA 0.285 4.624 4.340 -0.002 0.000 0.241 1062 L C 1.857 178.740 176.870 0.021 0.000 1.146 1062 L CA -0.434 54.439 54.840 0.054 0.000 0.879 1062 L CB 0.242 42.363 42.059 0.105 0.000 1.687 1062 L HN 0.456 nan 8.230 nan 0.000 0.527 1063 K N -0.182 120.251 120.400 0.055 0.000 2.025 1063 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 1063 K C 0.134 176.761 176.600 0.046 0.000 1.049 1063 K CA 1.359 57.666 56.287 0.033 0.000 0.933 1063 K CB 0.161 32.687 32.500 0.043 0.000 0.714 1063 K HN 0.789 nan 8.250 nan 0.000 0.438 1064 N N -3.030 115.726 118.700 0.094 0.000 3.308 1064 N HA -0.076 4.663 4.740 -0.002 0.000 0.276 1064 N C 0.038 175.636 175.510 0.148 0.000 1.533 1064 N CA -0.821 52.307 53.050 0.130 0.000 0.878 1064 N CB 0.675 39.212 38.487 0.083 0.000 1.566 1064 N HN -0.115 nan 8.380 nan 0.000 0.546 1065 Q N 0.463 120.336 119.800 0.122 0.000 2.112 1065 Q HA -0.273 4.066 4.340 -0.002 0.000 0.206 1065 Q C 1.627 177.670 176.000 0.072 0.000 0.987 1065 Q CA 2.304 58.158 55.803 0.085 0.000 0.858 1065 Q CB -0.124 28.641 28.738 0.044 0.000 0.905 1065 Q HN 0.741 nan 8.270 nan 0.000 0.420 1066 E N 0.001 120.236 120.200 0.057 0.000 2.085 1066 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 1066 E C 2.036 178.665 176.600 0.049 0.000 0.994 1066 E CA 1.428 57.851 56.400 0.038 0.000 0.801 1066 E CB -0.219 29.495 29.700 0.024 0.000 0.743 1066 E HN 0.474 nan 8.360 nan 0.000 0.453 1067 M N 0.101 119.756 119.600 0.093 0.000 2.254 1067 M HA -0.039 4.440 4.480 -0.002 0.000 0.265 1067 M C 2.109 178.558 176.300 0.248 0.000 1.066 1067 M CA 1.583 56.979 55.300 0.159 0.000 1.123 1067 M CB 0.037 32.754 32.600 0.196 0.000 1.388 1067 M HN 0.225 nan 8.290 nan 0.000 0.425 1068 A N -0.366 122.571 122.820 0.195 0.000 1.873 1068 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 1068 A C 2.208 179.886 177.584 0.156 0.000 1.186 1068 A CA 2.039 54.197 52.037 0.202 0.000 0.616 1068 A CB -1.432 17.657 19.000 0.149 0.000 0.823 1068 A HN 0.642 nan 8.150 nan 0.000 0.442 1069 T N -2.001 112.605 114.554 0.086 0.000 3.072 1069 T HA -0.036 4.313 4.350 -0.002 0.000 0.266 1069 T C 1.647 176.353 174.700 0.010 0.000 1.127 1069 T CA 1.284 63.411 62.100 0.045 0.000 1.107 1069 T CB -0.347 68.532 68.868 0.019 0.000 0.910 1069 T HN 0.187 nan 8.240 nan 0.000 0.513 1070 L N -0.154 121.053 121.223 -0.027 0.000 2.093 1070 L HA 0.304 4.643 4.340 -0.002 0.000 0.208 1070 L C 1.568 178.267 176.870 -0.284 0.000 1.085 1070 L CA 1.649 56.361 54.840 -0.212 0.000 0.755 1070 L CB -0.652 41.178 42.059 -0.383 0.000 0.904 1070 L HN 0.361 nan 8.230 nan 0.000 0.435 1071 F N -1.184 118.801 119.950 0.058 0.000 2.731 1071 F HA 0.163 4.689 4.527 -0.002 0.000 0.298 1071 F C 2.185 178.031 175.800 0.076 0.000 1.106 1071 F CA 0.225 58.274 58.000 0.081 0.000 1.329 1071 F CB -0.289 38.780 39.000 0.115 0.000 1.100 1071 F HN -0.033 nan 8.300 nan 0.000 0.592 1072 K N 0.935 121.455 120.400 0.201 0.000 2.071 1072 K HA -0.309 4.010 4.320 -0.002 0.000 0.217 1072 K C 0.796 177.436 176.600 0.068 0.000 1.054 1072 K CA 2.422 58.768 56.287 0.098 0.000 0.937 1072 K CB -0.323 32.206 32.500 0.049 0.000 0.719 1072 K HN 0.152 nan 8.250 nan 0.000 0.454 1073 D N 0.255 120.694 120.400 0.065 0.000 2.587 1073 D HA 0.074 4.713 4.640 -0.002 0.000 0.233 1073 D C -0.882 175.467 176.300 0.082 0.000 1.213 1073 D CA -0.075 53.956 54.000 0.052 0.000 0.827 1073 D CB 0.259 41.075 40.800 0.028 0.000 1.006 1073 D HN 0.026 nan 8.370 nan 0.000 0.490 1074 K N 0.295 120.779 120.400 0.141 0.000 2.267 1074 K HA 0.380 4.699 4.320 -0.002 0.000 0.246 1074 K C -0.348 176.377 176.600 0.207 0.000 0.954 1074 K CA -0.808 55.584 56.287 0.175 0.000 0.824 1074 K CB 1.206 33.846 32.500 0.233 0.000 1.167 1074 K HN 0.013 nan 8.250 nan 0.000 0.431 1075 N N 1.708 120.525 118.700 0.194 0.000 2.414 1075 N HA 0.210 4.949 4.740 -0.002 0.000 0.256 1075 N C -0.095 175.561 175.510 0.243 0.000 1.029 1075 N CA -0.180 52.986 53.050 0.194 0.000 0.948 1075 N CB 1.311 39.900 38.487 0.170 0.000 1.102 1075 N HN 0.372 nan 8.380 nan 0.000 0.496 1076 V N -0.668 119.373 119.914 0.213 0.000 3.155 1076 V HA 0.624 4.743 4.120 -0.002 0.000 0.313 1076 V C -0.627 175.525 176.094 0.098 0.000 1.162 1076 V CA -0.967 61.439 62.300 0.176 0.000 1.048 1076 V CB 2.433 34.318 31.823 0.105 0.000 1.092 1076 V HN 0.267 nan 8.190 nan 0.000 0.447 1077 D N 1.147 121.593 120.400 0.077 0.000 2.228 1077 D HA 0.681 5.320 4.640 -0.002 0.000 0.247 1077 D C -0.776 175.501 176.300 -0.039 0.000 0.995 1077 D CA -0.117 53.920 54.000 0.062 0.000 0.903 1077 D CB 2.011 42.896 40.800 0.141 0.000 1.205 1077 D HN 0.465 nan 8.370 nan 0.000 0.459 1078 I N 1.218 121.765 120.570 -0.038 0.000 2.569 1078 I HA 0.371 4.540 4.170 -0.002 0.000 0.296 1078 I C -1.050 175.058 176.117 -0.014 0.000 1.028 1078 I CA -0.730 60.518 61.300 -0.087 0.000 1.082 1078 I CB 1.532 39.438 38.000 -0.157 0.000 1.264 1078 I HN 0.403 nan 8.210 nan 0.000 0.429 1079 Y N 3.343 123.573 120.300 -0.117 0.000 2.278 1079 Y HA 0.583 5.132 4.550 -0.001 0.000 0.328 1079 Y C -0.302 175.510 175.900 -0.146 0.000 1.166 1079 Y CA -0.412 57.621 58.100 -0.110 0.000 1.211 1079 Y CB 1.502 39.922 38.460 -0.067 0.000 1.167 1079 Y HN 0.697 nan 8.280 nan 0.000 0.434 1080 G N 2.132 110.871 108.800 -0.101 0.000 2.690 1080 G HA2 0.544 4.503 3.960 -0.002 0.000 0.291 1080 G HA3 0.544 4.503 3.960 -0.002 0.000 0.291 1080 G C -2.023 172.780 174.900 -0.161 0.000 1.403 1080 G CA -0.841 44.208 45.100 -0.086 0.000 0.864 1080 G HN 0.300 nan 8.290 nan 0.000 0.480 1081 V N 2.152 122.022 119.914 -0.073 0.000 2.334 1081 V HA 0.303 4.422 4.120 -0.002 0.000 0.267 1081 V C 0.288 176.378 176.094 -0.007 0.000 1.040 1081 V CA -0.721 61.536 62.300 -0.072 0.000 0.866 1081 V CB 0.795 32.642 31.823 0.040 0.000 1.019 1081 V HN 0.811 nan 8.190 nan 0.000 0.468 1082 E N 6.507 126.636 120.200 -0.119 0.000 2.313 1082 E HA 0.349 4.698 4.350 -0.002 0.000 0.272 1082 E C -1.294 175.224 176.600 -0.137 0.000 1.038 1082 E CA -0.393 55.870 56.400 -0.228 0.000 0.863 1082 E CB 1.907 31.345 29.700 -0.436 0.000 1.060 1082 E HN 0.655 nan 8.360 nan 0.000 0.402 1083 Y N 0.212 120.305 120.300 -0.346 0.000 2.605 1083 Y HA 0.512 5.061 4.550 -0.002 0.000 0.343 1083 Y C -0.749 174.875 175.900 -0.460 0.000 1.036 1083 Y CA -1.092 56.888 58.100 -0.200 0.000 1.065 1083 Y CB 0.919 39.386 38.460 0.012 0.000 1.288 1083 Y HN 0.370 nan 8.280 nan 0.000 0.481 1084 Y N -1.190 119.217 120.300 0.179 0.000 2.585 1084 Y HA 0.188 4.738 4.550 -0.001 0.000 0.272 1084 Y C 0.908 176.931 175.900 0.206 0.000 1.119 1084 Y CA -0.108 58.034 58.100 0.071 0.000 1.255 1084 Y CB -0.137 38.351 38.460 0.047 0.000 1.284 1084 Y HN 0.732 nan 8.280 nan 0.000 0.499 1085 H N 3.601 122.886 119.070 0.358 0.000 3.145 1085 H HA 0.082 4.637 4.556 -0.002 0.000 0.288 1085 H C 0.174 175.653 175.328 0.253 0.000 0.969 1085 H CA 0.635 56.824 56.048 0.235 0.000 1.444 1085 H CB 0.064 29.915 29.762 0.149 0.000 1.500 1085 H HN 0.430 nan 8.280 nan 0.000 0.552 1086 L N 4.101 125.187 121.223 -0.229 0.000 3.533 1086 L HA -0.326 4.013 4.340 -0.002 0.000 0.477 1086 L C 1.332 178.265 176.870 0.106 0.000 1.306 1086 L CA 0.299 55.053 54.840 -0.144 0.000 0.850 1086 L CB -2.386 39.536 42.059 -0.227 0.000 1.654 1086 L HN 0.619 nan 8.230 nan 0.000 0.863 1087 c N 0.133 118.788 118.600 0.092 0.000 3.544 1087 c HA 0.164 4.733 4.570 -0.002 0.000 0.276 1087 c C 0.884 175.000 174.090 0.044 0.000 1.526 1087 c CA 0.654 56.993 56.329 0.017 0.000 1.636 1087 c CB 0.370 42.791 42.510 -0.148 0.000 1.986 1087 c HN 0.579 nan 8.230 nan 0.000 0.666 1088 Y N 2.134 122.390 120.300 -0.072 0.000 2.555 1088 Y HA 0.639 5.188 4.550 -0.001 0.000 0.326 1088 Y C -0.922 174.961 175.900 -0.029 0.000 0.984 1088 Y CA -1.134 56.933 58.100 -0.056 0.000 1.298 1088 Y CB 0.276 38.694 38.460 -0.070 0.000 1.094 1088 Y HN 0.353 nan 8.280 nan 0.000 0.500 1089 L N 6.484 127.800 121.223 0.155 0.000 2.314 1089 L HA 0.347 4.687 4.340 -0.002 0.000 0.275 1089 L C -0.261 176.682 176.870 0.122 0.000 1.068 1089 L CA -0.106 54.808 54.840 0.124 0.000 0.894 1089 L CB 0.339 42.422 42.059 0.039 0.000 1.275 1089 L HN 0.776 nan 8.230 nan 0.000 0.432 1090 C N 0.638 120.073 119.300 0.224 0.000 3.725 1090 C HA 0.024 4.483 4.460 -0.002 0.000 0.294 1090 C C 0.999 176.070 174.990 0.135 0.000 2.443 1090 C CA -0.580 58.547 59.018 0.181 0.000 1.613 1090 C CB -0.493 27.416 27.740 0.283 0.000 3.378 1090 C HN 0.919 nan 8.230 nan 0.000 0.406 1091 E N 1.934 122.189 120.200 0.092 0.000 2.360 1091 E HA -0.329 4.020 4.350 -0.002 0.000 0.236 1091 E C 0.069 176.688 176.600 0.032 0.000 1.312 1091 E CA 1.813 58.241 56.400 0.047 0.000 0.714 1091 E CB -2.415 27.305 29.700 0.034 0.000 1.202 1091 E HN 1.027 nan 8.360 nan 0.000 0.386 1092 N N -1.023 117.698 118.700 0.034 0.000 2.081 1092 N HA 0.394 5.133 4.740 -0.002 0.000 0.230 1092 N C -0.129 175.341 175.510 -0.066 0.000 1.351 1092 N CA -0.064 52.990 53.050 0.007 0.000 0.840 1092 N CB 1.267 39.781 38.487 0.044 0.000 1.189 1092 N HN 0.299 nan 8.380 nan 0.000 0.503 1093 A N 0.867 123.604 122.820 -0.139 0.000 2.541 1093 A HA 0.309 4.628 4.320 -0.002 0.000 0.285 1093 A C -0.622 176.823 177.584 -0.231 0.000 1.058 1093 A CA -0.616 51.234 52.037 -0.313 0.000 0.886 1093 A CB 0.931 19.441 19.000 -0.817 0.000 1.411 1093 A HN 0.311 nan 8.150 nan 0.000 0.403 1094 E N 1.200 121.322 120.200 -0.131 0.000 2.538 1094 E HA 0.151 4.500 4.350 -0.002 0.000 0.207 1094 E C 0.122 176.700 176.600 -0.037 0.000 1.002 1094 E CA 0.027 56.389 56.400 -0.062 0.000 0.952 1094 E CB 0.777 30.458 29.700 -0.032 0.000 1.031 1094 E HN 0.585 nan 8.360 nan 0.000 0.476 1095 R N 0.993 121.460 120.500 -0.056 0.000 2.718 1095 R HA 0.265 4.604 4.340 -0.002 0.000 0.307 1095 R C -0.721 175.612 176.300 0.054 0.000 1.244 1095 R CA -0.093 56.020 56.100 0.021 0.000 1.348 1095 R CB 1.189 31.499 30.300 0.017 0.000 1.304 1095 R HN -0.107 nan 8.270 nan 0.000 0.663 1096 S N 0.390 116.083 115.700 -0.011 0.000 2.654 1096 S HA 0.763 5.232 4.470 -0.002 0.000 0.283 1096 S C -0.194 174.361 174.600 -0.075 0.000 1.180 1096 S CA -0.671 57.490 58.200 -0.064 0.000 1.021 1096 S CB 1.933 65.018 63.200 -0.192 0.000 1.018 1096 S HN 0.431 nan 8.310 nan 0.000 0.532 1097 A N 0.522 123.152 122.820 -0.316 0.000 2.384 1097 A HA 0.774 5.093 4.320 -0.002 0.000 0.312 1097 A C -0.939 176.231 177.584 -0.691 0.000 1.113 1097 A CA -0.585 51.016 52.037 -0.727 0.000 0.779 1097 A CB 0.895 19.229 19.000 -1.110 0.000 1.307 1097 A HN 0.830 nan 8.150 nan 0.000 0.436 1098 c N 1.089 119.130 118.600 -0.932 0.000 2.547 1098 c HA 0.785 5.354 4.570 -0.002 0.000 0.313 1098 c C -0.214 173.407 174.090 -0.782 0.000 1.191 1098 c CA -0.384 55.402 56.329 -0.904 0.000 1.474 1098 c CB 0.136 41.868 42.510 -1.297 0.000 2.081 1098 c HN 0.821 nan 8.230 nan 0.000 0.476 1099 I N -0.474 119.824 120.570 -0.452 0.000 3.264 1099 I HA 0.724 4.893 4.170 -0.002 0.000 0.315 1099 I C -1.731 174.290 176.117 -0.159 0.000 1.154 1099 I CA -1.008 60.188 61.300 -0.173 0.000 0.962 1099 I CB 1.686 39.604 38.000 -0.137 0.000 1.265 1099 I HN 0.497 nan 8.210 nan 0.000 0.463 1100 Y N 1.144 121.500 120.300 0.094 0.000 2.429 1100 Y HA 0.639 5.188 4.550 -0.001 0.000 0.342 1100 Y C 1.156 177.089 175.900 0.055 0.000 1.004 1100 Y CA 0.574 58.722 58.100 0.080 0.000 1.075 1100 Y CB 1.837 40.364 38.460 0.111 0.000 1.214 1100 Y HN 1.069 nan 8.280 nan 0.000 0.455 1101 G N 1.853 110.753 108.800 0.168 0.000 2.661 1101 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.327 1101 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.327 1101 G C 1.030 175.919 174.900 -0.018 0.000 1.320 1101 G CA 0.506 45.644 45.100 0.063 0.000 0.997 1101 G HN 1.981 nan 8.290 nan 0.000 0.543 1102 G N -2.848 105.932 108.800 -0.034 0.000 2.198 1102 G HA2 0.121 4.080 3.960 -0.002 0.000 0.260 1102 G HA3 0.121 4.080 3.960 -0.002 0.000 0.260 1102 G C 0.195 175.023 174.900 -0.121 0.000 1.025 1102 G CA 1.031 46.093 45.100 -0.064 0.000 0.769 1102 G HN 1.805 nan 8.290 nan 0.000 0.507 1103 V N 0.660 120.450 119.914 -0.208 0.000 2.555 1103 V HA 0.914 5.033 4.120 -0.002 0.000 0.302 1103 V C 0.406 176.278 176.094 -0.369 0.000 1.038 1103 V CA 0.166 62.244 62.300 -0.369 0.000 0.887 1103 V CB 1.974 33.408 31.823 -0.649 0.000 0.991 1103 V HN 0.954 nan 8.190 nan 0.000 0.434 1104 T N 0.245 114.659 114.554 -0.234 0.000 2.923 1104 T HA 0.440 4.789 4.350 -0.002 0.000 0.311 1104 T C -0.808 173.957 174.700 0.109 0.000 1.183 1104 T CA -0.974 61.114 62.100 -0.019 0.000 1.020 1104 T CB 1.468 70.339 68.868 0.005 0.000 1.165 1104 T HN 0.436 nan 8.240 nan 0.000 0.482 1105 N N 1.379 120.236 118.700 0.262 0.000 2.492 1105 N HA 0.055 4.794 4.740 -0.002 0.000 0.262 1105 N C 0.898 176.515 175.510 0.178 0.000 1.202 1105 N CA 0.063 53.267 53.050 0.256 0.000 0.926 1105 N CB 1.040 39.657 38.487 0.217 0.000 1.078 1105 N HN 0.844 nan 8.380 nan 0.000 0.454 1106 H N 1.817 120.965 119.070 0.130 0.000 2.299 1106 H HA -0.058 4.497 4.556 -0.001 0.000 0.302 1106 H C 0.399 175.821 175.328 0.157 0.000 1.078 1106 H CA 1.839 57.975 56.048 0.146 0.000 1.323 1106 H CB -0.331 29.528 29.762 0.161 0.000 1.381 1106 H HN 0.725 nan 8.280 nan 0.000 0.498 1107 E N 0.658 120.823 120.200 -0.060 0.000 2.694 1107 E HA 0.218 4.567 4.350 -0.002 0.000 0.250 1107 E C 1.374 177.919 176.600 -0.090 0.000 0.963 1107 E CA 0.654 56.987 56.400 -0.111 0.000 0.949 1107 E CB -1.624 28.090 29.700 0.023 0.000 0.911 1107 E HN 0.986 nan 8.360 nan 0.000 0.500 1108 G N 2.220 110.963 108.800 -0.096 0.000 2.233 1108 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.270 1108 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.270 1108 G C 0.744 175.615 174.900 -0.048 0.000 1.011 1108 G CA 0.715 45.789 45.100 -0.042 0.000 0.762 1108 G HN 0.883 nan 8.290 nan 0.000 0.511 1109 N N -0.557 118.082 118.700 -0.102 0.000 2.235 1109 N HA 0.030 4.769 4.740 -0.002 0.000 0.209 1109 N C -0.170 175.177 175.510 -0.271 0.000 1.122 1109 N CA -0.318 52.638 53.050 -0.156 0.000 0.845 1109 N CB 0.144 38.528 38.487 -0.170 0.000 1.004 1109 N HN 0.475 nan 8.380 nan 0.000 0.499 1110 H N 0.686 119.726 119.070 -0.050 0.000 2.458 1110 H HA 0.290 4.845 4.556 -0.002 0.000 0.330 1110 H C -0.298 175.027 175.328 -0.005 0.000 1.111 1110 H CA -0.245 55.793 56.048 -0.017 0.000 1.245 1110 H CB 1.957 31.709 29.762 -0.016 0.000 1.456 1110 H HN 0.063 nan 8.280 nan 0.000 0.488 1111 L N 2.162 123.453 121.223 0.114 0.000 2.325 1111 L HA 0.129 4.469 4.340 -0.002 0.000 0.279 1111 L C 1.719 178.638 176.870 0.081 0.000 1.054 1111 L CA -0.361 54.522 54.840 0.071 0.000 0.804 1111 L CB 1.399 43.483 42.059 0.043 0.000 1.200 1111 L HN 0.723 nan 8.230 nan 0.000 0.436 1112 E N 2.892 123.125 120.200 0.054 0.000 2.152 1112 E HA -0.026 4.323 4.350 -0.002 0.000 0.192 1112 E C 0.136 176.760 176.600 0.041 0.000 0.983 1112 E CA 0.965 57.392 56.400 0.045 0.000 0.818 1112 E CB 0.201 29.919 29.700 0.031 0.000 0.758 1112 E HN 0.455 nan 8.360 nan 0.000 0.467 1113 I N 1.690 122.282 120.570 0.037 0.000 2.465 1113 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 1113 I C -2.426 173.712 176.117 0.034 0.000 1.014 1113 I CA -3.074 58.245 61.300 0.031 0.000 1.093 1113 I CB 1.985 39.998 38.000 0.021 0.000 1.267 1113 I HN -0.181 nan 8.210 nan 0.000 0.431 1114 P HA 0.048 nan 4.420 nan 0.000 0.269 1114 P C -0.766 176.545 177.300 0.019 0.000 1.209 1114 P CA -0.314 62.807 63.100 0.035 0.000 0.776 1114 P CB 0.507 32.231 31.700 0.040 0.000 0.876 1115 K N 3.527 123.933 120.400 0.011 0.000 2.262 1115 K HA 0.221 4.540 4.320 -0.002 0.000 0.282 1115 K C -0.159 176.434 176.600 -0.011 0.000 1.066 1115 K CA -0.282 56.004 56.287 -0.002 0.000 0.901 1115 K CB 0.432 32.929 32.500 -0.006 0.000 1.089 1115 K HN 0.344 nan 8.250 nan 0.000 0.476 1116 K N 3.976 124.365 120.400 -0.019 0.000 2.174 1116 K HA 0.408 4.727 4.320 -0.002 0.000 0.275 1116 K C 0.015 176.581 176.600 -0.055 0.000 1.015 1116 K CA -0.369 55.897 56.287 -0.035 0.000 0.933 1116 K CB 0.951 33.430 32.500 -0.035 0.000 1.025 1116 K HN 0.457 nan 8.250 nan 0.000 0.463 1117 I N 2.259 122.779 120.570 -0.083 0.000 2.533 1117 I HA 0.164 4.333 4.170 -0.002 0.000 0.290 1117 I C -0.585 175.423 176.117 -0.182 0.000 1.056 1117 I CA -1.233 60.002 61.300 -0.108 0.000 1.057 1117 I CB 2.171 40.119 38.000 -0.087 0.000 1.240 1117 I HN 0.198 nan 8.210 nan 0.000 0.423 1118 V N 6.882 126.681 119.914 -0.192 0.000 2.408 1118 V HA 0.177 4.296 4.120 -0.002 0.000 0.267 1118 V C 0.179 176.061 176.094 -0.353 0.000 1.047 1118 V CA -0.502 61.640 62.300 -0.262 0.000 0.937 1118 V CB 1.166 32.873 31.823 -0.192 0.000 0.999 1118 V HN 0.382 nan 8.190 nan 0.000 0.472 1119 V N 6.545 126.118 119.914 -0.568 0.000 2.364 1119 V HA 0.312 4.431 4.120 -0.002 0.000 0.272 1119 V C 0.333 176.071 176.094 -0.593 0.000 1.036 1119 V CA -0.713 61.184 62.300 -0.670 0.000 0.880 1119 V CB 1.076 32.246 31.823 -1.090 0.000 0.991 1119 V HN 0.802 nan 8.190 nan 0.000 0.460 1120 K N 4.017 124.167 120.400 -0.417 0.000 2.183 1120 K HA 0.685 5.004 4.320 -0.002 0.000 0.274 1120 K C -1.004 175.383 176.600 -0.354 0.000 1.009 1120 K CA -0.552 55.538 56.287 -0.328 0.000 0.888 1120 K CB 2.064 34.399 32.500 -0.275 0.000 1.078 1120 K HN 0.451 nan 8.250 nan 0.000 0.459 1121 V N 1.867 121.631 119.914 -0.249 0.000 2.495 1121 V HA 0.304 4.423 4.120 -0.002 0.000 0.298 1121 V C -0.399 175.546 176.094 -0.247 0.000 1.031 1121 V CA -0.830 61.318 62.300 -0.253 0.000 0.871 1121 V CB 1.816 33.596 31.823 -0.072 0.000 0.988 1121 V HN 0.730 nan 8.190 nan 0.000 0.432 1122 S N 5.082 120.575 115.700 -0.345 0.000 2.472 1122 S HA 0.742 5.212 4.470 -0.002 0.000 0.303 1122 S C -0.519 174.010 174.600 -0.117 0.000 1.099 1122 S CA -0.474 57.605 58.200 -0.202 0.000 1.077 1122 S CB 1.347 64.441 63.200 -0.176 0.000 1.031 1122 S HN 0.558 nan 8.310 nan 0.000 0.487 1123 I N 2.333 122.881 120.570 -0.036 0.000 2.439 1123 I HA 0.281 4.450 4.170 -0.002 0.000 0.283 1123 I C -0.858 175.290 176.117 0.050 0.000 1.023 1123 I CA -0.448 60.862 61.300 0.017 0.000 1.100 1123 I CB 1.416 39.451 38.000 0.058 0.000 1.238 1123 I HN 0.589 nan 8.210 nan 0.000 0.445 1124 D N 5.410 125.850 120.400 0.067 0.000 2.699 1124 D HA -0.181 4.458 4.640 -0.002 0.000 0.239 1124 D C 1.128 177.455 176.300 0.046 0.000 1.136 1124 D CA 1.438 55.475 54.000 0.061 0.000 0.668 1124 D CB -0.927 39.910 40.800 0.061 0.000 1.060 1124 D HN 1.150 nan 8.370 nan 0.000 0.429 1125 G N -1.042 107.791 108.800 0.055 0.000 2.347 1125 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.247 1125 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.247 1125 G C 0.326 175.248 174.900 0.038 0.000 1.037 1125 G CA 0.365 45.495 45.100 0.050 0.000 0.622 1125 G HN 0.474 nan 8.290 nan 0.000 0.521 1126 I N 1.758 122.342 120.570 0.023 0.000 2.325 1126 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 1126 I C 0.844 176.952 176.117 -0.015 0.000 1.019 1126 I CA -0.672 60.632 61.300 0.007 0.000 1.302 1126 I CB 1.200 39.205 38.000 0.008 0.000 1.401 1126 I HN 0.350 nan 8.210 nan 0.000 0.485 1127 Q N 5.125 124.906 119.800 -0.031 0.000 2.513 1127 Q HA 0.112 4.451 4.340 -0.002 0.000 0.227 1127 Q C 0.096 176.066 176.000 -0.051 0.000 1.257 1127 Q CA -0.098 55.663 55.803 -0.071 0.000 0.915 1127 Q CB 0.341 29.030 28.738 -0.082 0.000 1.507 1127 Q HN 0.741 nan 8.270 nan 0.000 0.543 1128 S N 3.470 119.147 115.700 -0.038 0.000 2.624 1128 S HA 0.380 4.849 4.470 -0.002 0.000 0.246 1128 S C -0.522 174.077 174.600 -0.001 0.000 1.072 1128 S CA -0.618 57.573 58.200 -0.015 0.000 1.045 1128 S CB 0.439 63.639 63.200 0.001 0.000 0.851 1128 S HN 0.466 nan 8.310 nan 0.000 0.480 1129 L N 0.693 121.910 121.223 -0.011 0.000 2.614 1129 L HA 0.708 5.047 4.340 -0.002 0.000 0.264 1129 L C -1.253 175.639 176.870 0.036 0.000 0.940 1129 L CA 0.046 54.911 54.840 0.041 0.000 0.903 1129 L CB 1.851 43.954 42.059 0.074 0.000 1.306 1129 L HN 0.187 nan 8.230 nan 0.000 0.410 1130 S N 4.432 120.168 115.700 0.060 0.000 2.536 1130 S HA 0.955 5.425 4.470 -0.002 0.000 0.287 1130 S C -1.344 173.302 174.600 0.077 0.000 1.101 1130 S CA -0.361 57.825 58.200 -0.024 0.000 0.950 1130 S CB 0.932 64.087 63.200 -0.074 0.000 1.056 1130 S HN 0.734 nan 8.310 nan 0.000 0.481 1131 F N 0.745 120.579 119.950 -0.192 0.000 2.672 1131 F HA 0.608 5.134 4.527 -0.002 0.000 0.311 1131 F C -1.112 174.503 175.800 -0.309 0.000 1.113 1131 F CA -1.034 56.790 58.000 -0.293 0.000 0.996 1131 F CB 0.507 39.175 39.000 -0.553 0.000 1.286 1131 F HN 0.289 nan 8.300 nan 0.000 0.441 1132 D N 2.315 122.609 120.400 -0.177 0.000 2.329 1132 D HA 0.585 5.224 4.640 -0.002 0.000 0.246 1132 D C -0.766 175.448 176.300 -0.142 0.000 1.111 1132 D CA 0.287 54.168 54.000 -0.198 0.000 0.941 1132 D CB 2.030 42.771 40.800 -0.099 0.000 1.169 1132 D HN 0.565 nan 8.370 nan 0.000 0.441 1133 I N 0.194 120.678 120.570 -0.142 0.000 2.934 1133 I HA 0.307 4.476 4.170 -0.002 0.000 0.306 1133 I C -0.776 175.320 176.117 -0.036 0.000 1.110 1133 I CA -0.663 60.600 61.300 -0.062 0.000 1.019 1133 I CB 2.028 39.977 38.000 -0.085 0.000 1.227 1133 I HN 0.460 nan 8.210 nan 0.000 0.434 1134 E N 1.767 121.967 120.200 0.001 0.000 2.413 1134 E HA 0.717 5.066 4.350 -0.002 0.000 0.277 1134 E C -1.489 175.118 176.600 0.012 0.000 0.958 1134 E CA -0.840 55.563 56.400 0.005 0.000 0.779 1134 E CB 2.333 32.044 29.700 0.018 0.000 1.278 1134 E HN 0.433 nan 8.360 nan 0.000 0.456 1135 T N -0.059 114.500 114.554 0.008 0.000 2.868 1135 T HA 0.334 4.683 4.350 -0.002 0.000 0.306 1135 T C -0.748 173.968 174.700 0.026 0.000 1.224 1135 T CA -0.628 61.476 62.100 0.007 0.000 1.012 1135 T CB 1.385 70.234 68.868 -0.032 0.000 1.221 1135 T HN 0.515 nan 8.240 nan 0.000 0.499 1136 N N 1.304 120.032 118.700 0.047 0.000 2.254 1136 N HA 0.165 4.904 4.740 -0.002 0.000 0.190 1136 N C -0.283 175.225 175.510 -0.004 0.000 1.107 1136 N CA 0.081 53.178 53.050 0.078 0.000 0.869 1136 N CB 0.461 39.066 38.487 0.198 0.000 0.983 1136 N HN 0.499 nan 8.380 nan 0.000 0.487 1137 K N 1.246 121.608 120.400 -0.064 0.000 2.234 1137 K HA 0.241 4.560 4.320 -0.002 0.000 0.282 1137 K C 0.821 177.374 176.600 -0.080 0.000 1.039 1137 K CA -0.246 55.958 56.287 -0.138 0.000 0.928 1137 K CB 1.810 34.236 32.500 -0.124 0.000 1.039 1137 K HN -0.072 nan 8.250 nan 0.000 0.470 1138 K N 1.431 121.781 120.400 -0.082 0.000 2.002 1138 K HA -0.022 4.297 4.320 -0.002 0.000 0.209 1138 K C 0.580 177.160 176.600 -0.033 0.000 1.048 1138 K CA 1.115 57.376 56.287 -0.042 0.000 0.930 1138 K CB 0.096 32.575 32.500 -0.035 0.000 0.714 1138 K HN 0.431 nan 8.250 nan 0.000 0.438 1139 M N 1.811 121.387 119.600 -0.039 0.000 2.066 1139 M HA 0.220 4.699 4.480 -0.002 0.000 0.340 1139 M C -0.945 175.337 176.300 -0.030 0.000 1.053 1139 M CA -0.410 54.879 55.300 -0.019 0.000 0.983 1139 M CB 1.406 34.006 32.600 0.000 0.000 1.520 1139 M HN -0.156 nan 8.290 nan 0.000 0.428 1140 V N 4.504 124.399 119.914 -0.032 0.000 2.555 1140 V HA 0.554 4.673 4.120 -0.002 0.000 0.302 1140 V C 0.282 176.345 176.094 -0.051 0.000 1.038 1140 V CA -0.403 61.867 62.300 -0.050 0.000 0.887 1140 V CB 2.305 34.088 31.823 -0.066 0.000 0.991 1140 V HN 0.985 nan 8.190 nan 0.000 0.434 1141 T N 4.000 118.518 114.554 -0.061 0.000 2.926 1141 T HA 0.357 4.706 4.350 -0.002 0.000 0.307 1141 T C 1.328 175.974 174.700 -0.090 0.000 1.059 1141 T CA 0.256 62.321 62.100 -0.057 0.000 1.122 1141 T CB 1.354 70.189 68.868 -0.054 0.000 0.972 1141 T HN 1.211 nan 8.240 nan 0.000 0.545 1142 A N 1.280 124.040 122.820 -0.100 0.000 1.972 1142 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 1142 A C 2.425 179.989 177.584 -0.033 0.000 1.169 1142 A CA 1.831 53.703 52.037 -0.274 0.000 0.635 1142 A CB -1.068 17.756 19.000 -0.293 0.000 0.810 1142 A HN 1.008 nan 8.150 nan 0.000 0.446 1143 Q N -0.393 119.380 119.800 -0.046 0.000 2.096 1143 Q HA -0.276 4.063 4.340 -0.002 0.000 0.204 1143 Q C 2.088 178.027 176.000 -0.102 0.000 0.982 1143 Q CA 2.070 57.684 55.803 -0.314 0.000 0.850 1143 Q CB -0.185 28.169 28.738 -0.640 0.000 0.901 1143 Q HN 0.831 nan 8.270 nan 0.000 0.422 1144 E N -0.051 120.058 120.200 -0.151 0.000 2.051 1144 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 1144 E C 2.090 178.593 176.600 -0.162 0.000 0.991 1144 E CA 1.286 57.428 56.400 -0.430 0.000 0.799 1144 E CB -0.146 29.104 29.700 -0.750 0.000 0.748 1144 E HN 0.442 nan 8.360 nan 0.000 0.449 1145 L N 0.852 122.069 121.223 -0.009 0.000 2.046 1145 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 1145 L C 2.556 179.606 176.870 0.300 0.000 1.077 1145 L CA 1.281 56.209 54.840 0.146 0.000 0.747 1145 L CB -0.602 41.615 42.059 0.263 0.000 0.896 1145 L HN 0.257 nan 8.230 nan 0.000 0.432 1146 D N -0.183 120.502 120.400 0.475 0.000 2.097 1146 D HA -0.279 4.360 4.640 -0.002 0.000 0.195 1146 D C 2.080 178.641 176.300 0.435 0.000 0.989 1146 D CA 1.409 55.765 54.000 0.592 0.000 0.827 1146 D CB -0.128 41.183 40.800 0.852 0.000 0.966 1146 D HN 0.324 nan 8.370 nan 0.000 0.456 1147 Y N 1.396 121.918 120.300 0.370 0.000 2.145 1147 Y HA -0.130 4.419 4.550 -0.002 0.000 0.286 1147 Y C 2.133 178.232 175.900 0.332 0.000 1.145 1147 Y CA 1.960 60.326 58.100 0.443 0.000 1.148 1147 Y CB -0.231 38.474 38.460 0.408 0.000 0.981 1147 Y HN -0.107 nan 8.280 nan 0.000 0.507 1148 K N -0.601 119.808 120.400 0.015 0.000 2.147 1148 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 1148 K C 1.999 178.612 176.600 0.021 0.000 1.049 1148 K CA 1.489 57.744 56.287 -0.052 0.000 0.936 1148 K CB -0.298 32.255 32.500 0.088 0.000 0.722 1148 K HN 0.235 nan 8.250 nan 0.000 0.446 1149 V N 1.467 121.441 119.914 0.100 0.000 2.379 1149 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 1149 V C 2.170 178.287 176.094 0.039 0.000 1.044 1149 V CA 1.550 63.968 62.300 0.196 0.000 1.036 1149 V CB -0.396 31.535 31.823 0.180 0.000 0.664 1149 V HN 0.285 nan 8.190 nan 0.000 0.453 1150 R N 0.360 120.778 120.500 -0.137 0.000 2.073 1150 R HA -0.138 4.201 4.340 -0.002 0.000 0.229 1150 R C 2.334 178.506 176.300 -0.213 0.000 1.120 1150 R CA 1.312 57.207 56.100 -0.342 0.000 0.967 1150 R CB -0.402 29.578 30.300 -0.534 0.000 0.862 1150 R HN 0.334 nan 8.270 nan 0.000 0.436 1151 K N 1.035 121.295 120.400 -0.233 0.000 2.032 1151 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 1151 K C 1.934 178.451 176.600 -0.139 0.000 1.048 1151 K CA 1.482 57.645 56.287 -0.207 0.000 0.927 1151 K CB -0.659 31.579 32.500 -0.438 0.000 0.712 1151 K HN 0.162 nan 8.250 nan 0.000 0.441 1152 Y N 0.648 120.811 120.300 -0.229 0.000 2.145 1152 Y HA -0.104 4.445 4.550 -0.002 0.000 0.286 1152 Y C 1.645 177.321 175.900 -0.374 0.000 1.145 1152 Y CA 1.923 59.844 58.100 -0.298 0.000 1.148 1152 Y CB -0.098 38.123 38.460 -0.399 0.000 0.981 1152 Y HN 0.036 nan 8.280 nan 0.000 0.507 1153 L N -0.964 120.099 121.223 -0.267 0.000 2.291 1153 L HA -0.170 4.169 4.340 -0.002 0.000 0.214 1153 L C 2.180 178.880 176.870 -0.283 0.000 1.120 1153 L CA 1.380 56.032 54.840 -0.314 0.000 0.799 1153 L CB -0.591 41.317 42.059 -0.252 0.000 0.925 1153 L HN 0.237 nan 8.230 nan 0.000 0.446 1154 T N -1.158 113.255 114.554 -0.235 0.000 2.851 1154 T HA -0.109 4.240 4.350 -0.002 0.000 0.262 1154 T C 1.292 175.943 174.700 -0.081 0.000 1.043 1154 T CA 1.118 63.155 62.100 -0.104 0.000 1.140 1154 T CB -0.038 68.841 68.868 0.018 0.000 0.872 1154 T HN 0.266 nan 8.240 nan 0.000 0.446 1155 D N 0.845 121.147 120.400 -0.163 0.000 2.347 1155 D HA 0.084 4.723 4.640 -0.002 0.000 0.213 1155 D C 1.681 177.833 176.300 -0.247 0.000 0.985 1155 D CA 0.515 54.421 54.000 -0.157 0.000 0.879 1155 D CB -0.012 40.699 40.800 -0.148 0.000 0.919 1155 D HN 0.302 nan 8.370 nan 0.000 0.526 1156 N N -0.324 118.137 118.700 -0.398 0.000 2.397 1156 N HA 0.030 4.769 4.740 -0.002 0.000 0.190 1156 N C 1.053 176.410 175.510 -0.254 0.000 1.099 1156 N CA 0.251 53.047 53.050 -0.424 0.000 0.876 1156 N CB 0.851 38.832 38.487 -0.845 0.000 1.143 1156 N HN -0.039 nan 8.380 nan 0.000 0.468 1157 K N 0.931 121.213 120.400 -0.198 0.000 2.438 1157 K HA 0.244 4.563 4.320 -0.002 0.000 0.206 1157 K C -0.175 176.462 176.600 0.062 0.000 1.081 1157 K CA -0.032 56.233 56.287 -0.036 0.000 1.053 1157 K CB 1.020 33.524 32.500 0.006 0.000 0.908 1157 K HN 0.076 nan 8.250 nan 0.000 0.556 1158 Q N 0.510 120.307 119.800 -0.004 0.000 2.502 1158 Q HA -0.196 4.143 4.340 -0.002 0.000 0.273 1158 Q C 0.897 176.953 176.000 0.092 0.000 1.127 1158 Q CA 0.374 56.194 55.803 0.029 0.000 0.952 1158 Q CB -1.844 26.885 28.738 -0.014 0.000 1.333 1158 Q HN 0.168 nan 8.270 nan 0.000 0.494 1159 L N -0.489 120.748 121.223 0.023 0.000 2.051 1159 L HA -0.138 4.201 4.340 -0.002 0.000 0.214 1159 L C 0.493 177.249 176.870 -0.189 0.000 1.076 1159 L CA 2.184 56.933 54.840 -0.152 0.000 0.758 1159 L CB -0.042 41.633 42.059 -0.640 0.000 0.890 1159 L HN 0.318 nan 8.230 nan 0.000 0.433 1160 Y N -2.002 118.398 120.300 0.167 0.000 2.605 1160 Y HA 0.565 5.114 4.550 -0.002 0.000 0.343 1160 Y C 0.279 176.296 175.900 0.195 0.000 1.036 1160 Y CA -0.634 57.608 58.100 0.237 0.000 1.065 1160 Y CB 1.711 40.360 38.460 0.316 0.000 1.288 1160 Y HN -0.005 nan 8.280 nan 0.000 0.481 1161 T N -2.571 112.063 114.554 0.132 0.000 2.731 1161 T HA 0.215 4.564 4.350 -0.002 0.000 0.300 1161 T C -1.010 173.085 174.700 -1.009 0.000 1.283 1161 T CA -1.127 60.691 62.100 -0.471 0.000 1.005 1161 T CB 1.433 70.171 68.868 -0.218 0.000 1.420 1161 T HN 0.527 nan 8.240 nan 0.000 0.503 1162 N N 0.744 118.788 118.700 -1.092 0.000 3.243 1162 N HA 0.443 5.182 4.740 -0.002 0.000 0.310 1162 N C 0.401 175.738 175.510 -0.287 0.000 1.313 1162 N CA 0.929 53.535 53.050 -0.740 0.000 1.204 1162 N CB -0.753 37.456 38.487 -0.463 0.000 1.483 1162 N HN 1.073 nan 8.380 nan 0.000 0.553 1163 G N 0.829 109.504 108.800 -0.209 0.000 2.452 1163 G HA2 0.081 4.041 3.960 -0.002 0.000 0.224 1163 G HA3 0.081 4.041 3.960 -0.002 0.000 0.224 1163 G C -3.169 171.716 174.900 -0.025 0.000 1.208 1163 G CA -0.650 44.405 45.100 -0.076 0.000 0.946 1163 G HN 0.185 nan 8.290 nan 0.000 0.481 1164 P HA 0.391 nan 4.420 nan 0.000 0.272 1164 P C -0.163 177.161 177.300 0.040 0.000 1.240 1164 P CA 0.299 63.405 63.100 0.009 0.000 0.791 1164 P CB 1.570 33.257 31.700 -0.021 0.000 0.978 1165 S N -0.087 115.659 115.700 0.077 0.000 2.651 1165 S HA 0.299 4.768 4.470 -0.002 0.000 0.291 1165 S C 0.971 175.562 174.600 -0.016 0.000 1.141 1165 S CA -0.668 57.616 58.200 0.139 0.000 1.027 1165 S CB 0.697 64.133 63.200 0.394 0.000 1.043 1165 S HN 0.464 nan 8.310 nan 0.000 0.530 1166 K N 1.131 121.437 120.400 -0.158 0.000 2.444 1166 K HA 0.197 4.516 4.320 -0.002 0.000 0.193 1166 K C -0.918 175.352 176.600 -0.550 0.000 1.024 1166 K CA 0.245 56.301 56.287 -0.385 0.000 1.077 1166 K CB -0.188 31.998 32.500 -0.524 0.000 0.833 1166 K HN 0.476 nan 8.250 nan 0.000 0.517 1167 Y N 0.431 120.795 120.300 0.107 0.000 2.393 1167 Y HA 0.255 4.804 4.550 -0.002 0.000 0.341 1167 Y C 0.944 176.903 175.900 0.098 0.000 0.988 1167 Y CA -1.353 56.839 58.100 0.153 0.000 1.078 1167 Y CB 2.042 40.655 38.460 0.255 0.000 1.203 1167 Y HN -0.054 nan 8.280 nan 0.000 0.453 1168 E N 1.190 121.508 120.200 0.196 0.000 2.170 1168 E HA 0.009 4.358 4.350 -0.002 0.000 0.191 1168 E C 0.097 176.751 176.600 0.090 0.000 0.981 1168 E CA 0.999 57.420 56.400 0.034 0.000 0.830 1168 E CB 0.352 30.080 29.700 0.046 0.000 0.775 1168 E HN 0.716 nan 8.360 nan 0.000 0.470 1169 T N -3.551 111.214 114.554 0.351 0.000 2.843 1169 T HA 0.786 5.135 4.350 -0.002 0.000 0.302 1169 T C -0.171 174.829 174.700 0.500 0.000 1.232 1169 T CA -0.563 61.830 62.100 0.487 0.000 1.009 1169 T CB 1.836 70.867 68.868 0.270 0.000 1.254 1169 T HN 0.146 nan 8.240 nan 0.000 0.504 1170 G N 0.894 109.927 108.800 0.390 0.000 2.476 1170 G HA2 0.548 4.507 3.960 -0.002 0.000 0.309 1170 G HA3 0.548 4.507 3.960 -0.002 0.000 0.309 1170 G C -1.718 173.043 174.900 -0.231 0.000 1.575 1170 G CA -0.775 44.365 45.100 0.067 0.000 0.913 1170 G HN 1.396 nan 8.290 nan 0.000 0.623 1171 Y N 0.463 120.391 120.300 -0.620 0.000 2.562 1171 Y HA 0.838 5.387 4.550 -0.002 0.000 0.345 1171 Y C -1.104 174.292 175.900 -0.840 0.000 1.045 1171 Y CA -1.844 55.822 58.100 -0.724 0.000 1.028 1171 Y CB 1.874 40.178 38.460 -0.260 0.000 1.297 1171 Y HN 0.632 nan 8.280 nan 0.000 0.463 1172 I N 3.414 123.648 120.570 -0.559 0.000 2.377 1172 I HA 0.436 4.605 4.170 -0.002 0.000 0.293 1172 I C -1.077 174.931 176.117 -0.182 0.000 0.987 1172 I CA -0.902 60.151 61.300 -0.410 0.000 1.185 1172 I CB 1.132 39.051 38.000 -0.136 0.000 1.341 1172 I HN 0.824 nan 8.210 nan 0.000 0.455 1173 K N 7.549 127.772 120.400 -0.294 0.000 2.307 1173 K HA 0.412 4.731 4.320 -0.002 0.000 0.263 1173 K C -1.747 174.561 176.600 -0.486 0.000 0.973 1173 K CA -0.482 55.701 56.287 -0.173 0.000 0.846 1173 K CB 0.928 33.485 32.500 0.095 0.000 1.100 1173 K HN 0.428 nan 8.250 nan 0.000 0.438 1174 F N 4.922 124.565 119.950 -0.512 0.000 2.408 1174 F HA 0.410 4.936 4.527 -0.002 0.000 0.344 1174 F C 0.259 175.807 175.800 -0.421 0.000 1.112 1174 F CA -0.700 56.944 58.000 -0.594 0.000 1.096 1174 F CB 1.151 39.487 39.000 -1.106 0.000 1.129 1174 F HN 0.293 nan 8.300 nan 0.000 0.486 1175 I N 5.803 126.343 120.570 -0.050 0.000 2.502 1175 I HA 0.250 4.419 4.170 -0.002 0.000 0.276 1175 I C -2.325 173.817 176.117 0.042 0.000 1.057 1175 I CA -2.084 59.214 61.300 -0.004 0.000 1.163 1175 I CB 0.898 38.885 38.000 -0.022 0.000 1.288 1175 I HN 0.286 nan 8.210 nan 0.000 0.479 1176 P HA 0.028 nan 4.420 nan 0.000 0.272 1176 P C 0.530 177.864 177.300 0.057 0.000 1.240 1176 P CA -0.373 62.782 63.100 0.092 0.000 0.791 1176 P CB 1.450 33.233 31.700 0.138 0.000 0.978 1177 K N 1.295 121.721 120.400 0.044 0.000 2.009 1177 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 1177 K C 1.216 177.834 176.600 0.029 0.000 1.049 1177 K CA 1.902 58.205 56.287 0.028 0.000 0.929 1177 K CB -0.228 32.285 32.500 0.021 0.000 0.714 1177 K HN 0.438 nan 8.250 nan 0.000 0.440 1178 N N -0.712 118.009 118.700 0.035 0.000 2.529 1178 N HA -0.024 4.715 4.740 -0.002 0.000 0.231 1178 N C 0.526 176.061 175.510 0.042 0.000 1.072 1178 N CA 0.400 53.469 53.050 0.032 0.000 0.854 1178 N CB -0.064 38.437 38.487 0.024 0.000 1.465 1178 N HN 0.080 nan 8.380 nan 0.000 0.452 1179 K N 2.262 122.693 120.400 0.051 0.000 2.344 1179 K HA 0.028 4.347 4.320 -0.002 0.000 0.260 1179 K C 0.394 177.045 176.600 0.085 0.000 0.988 1179 K CA 0.141 56.465 56.287 0.061 0.000 0.909 1179 K CB -0.420 32.119 32.500 0.065 0.000 0.968 1179 K HN 0.227 nan 8.250 nan 0.000 0.505 1180 E N 0.614 120.866 120.200 0.087 0.000 2.436 1180 E HA 0.168 4.517 4.350 -0.002 0.000 0.262 1180 E C 0.507 177.224 176.600 0.195 0.000 1.063 1180 E CA 0.318 56.784 56.400 0.110 0.000 0.944 1180 E CB 0.549 30.303 29.700 0.090 0.000 0.950 1180 E HN 0.742 nan 8.360 nan 0.000 0.444 1181 S N 1.392 117.203 115.700 0.185 0.000 2.669 1181 S HA 0.659 5.128 4.470 -0.002 0.000 0.270 1181 S C -0.382 174.425 174.600 0.344 0.000 1.225 1181 S CA -0.783 57.544 58.200 0.211 0.000 0.991 1181 S CB 0.459 63.721 63.200 0.103 0.000 0.987 1181 S HN 0.506 nan 8.310 nan 0.000 0.552 1182 F N -2.580 117.432 119.950 0.103 0.000 2.741 1182 F HA 0.831 5.357 4.527 -0.002 0.000 0.313 1182 F C -1.503 174.364 175.800 0.113 0.000 1.153 1182 F CA -1.410 56.618 58.000 0.047 0.000 0.931 1182 F CB 0.861 39.793 39.000 -0.113 0.000 1.335 1182 F HN 0.865 nan 8.300 nan 0.000 0.460 1183 W N 0.183 121.480 121.300 -0.003 0.000 3.047 1183 W HA 0.787 5.446 4.660 -0.002 0.000 0.341 1183 W C -2.726 173.821 176.519 0.047 0.000 1.225 1183 W CA -2.136 55.144 57.345 -0.109 0.000 1.150 1183 W CB 1.072 30.527 29.460 -0.009 0.000 1.470 1183 W HN 0.659 nan 8.180 nan 0.000 0.578 1184 F N 1.400 121.621 119.950 0.452 0.000 2.547 1184 F HA 0.155 4.681 4.527 -0.001 0.000 0.316 1184 F C 0.140 176.185 175.800 0.410 0.000 1.121 1184 F CA -0.992 57.180 58.000 0.286 0.000 0.911 1184 F CB 2.083 41.285 39.000 0.336 0.000 1.179 1184 F HN 0.107 nan 8.300 nan 0.000 0.443 1185 D N 3.106 123.854 120.400 0.581 0.000 2.317 1185 D HA 0.125 4.764 4.640 -0.002 0.000 0.252 1185 D C 0.732 177.347 176.300 0.526 0.000 1.174 1185 D CA 0.122 54.418 54.000 0.493 0.000 0.866 1185 D CB 0.675 41.705 40.800 0.383 0.000 1.127 1185 D HN 0.489 nan 8.370 nan 0.000 0.467 1186 F N 2.232 122.302 119.950 0.200 0.000 2.333 1186 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 1186 F C 0.859 176.541 175.800 -0.196 0.000 1.083 1186 F CA 0.369 58.323 58.000 -0.076 0.000 1.395 1186 F CB 0.173 38.884 39.000 -0.480 0.000 1.056 1186 F HN 0.244 nan 8.300 nan 0.000 0.529 1187 F N 0.136 120.376 119.950 0.484 0.000 2.507 1187 F HA 0.382 4.908 4.527 -0.002 0.000 0.327 1187 F C -2.077 173.895 175.800 0.287 0.000 1.068 1187 F CA -2.637 55.524 58.000 0.268 0.000 0.965 1187 F CB 1.171 40.330 39.000 0.266 0.000 1.192 1187 F HN -0.381 nan 8.300 nan 0.000 0.476 1188 P HA 0.255 nan 4.420 nan 0.000 0.301 1188 P C -1.227 175.861 177.300 -0.354 0.000 1.309 1188 P CA -0.562 62.455 63.100 -0.138 0.000 0.782 1188 P CB 1.147 32.310 31.700 -0.896 0.000 1.282 1189 E N -0.040 119.887 120.200 -0.456 0.000 2.369 1189 E HA 0.100 4.449 4.350 -0.002 0.000 0.255 1189 E C -1.687 174.855 176.600 -0.096 0.000 1.172 1189 E CA -1.420 54.738 56.400 -0.403 0.000 0.932 1189 E CB -0.692 28.872 29.700 -0.227 0.000 1.040 1189 E HN 0.300 nan 8.360 nan 0.000 0.454 1190 P HA -0.219 nan 4.420 nan 0.000 0.214 1190 P C -0.475 176.944 177.300 0.198 0.000 1.172 1190 P CA 1.588 64.730 63.100 0.069 0.000 0.925 1190 P CB 0.195 31.922 31.700 0.045 0.000 0.793 1191 E N -0.750 119.556 120.200 0.177 0.000 2.151 1191 E HA 0.476 4.825 4.350 -0.002 0.000 0.275 1191 E C -0.378 176.381 176.600 0.264 0.000 0.936 1191 E CA -0.527 55.986 56.400 0.188 0.000 0.777 1191 E CB 0.956 30.704 29.700 0.080 0.000 1.108 1191 E HN 0.174 nan 8.360 nan 0.000 0.401 1192 F N -0.802 119.157 119.950 0.016 0.000 3.016 1192 F HA 0.681 5.207 4.527 -0.002 0.000 0.324 1192 F C -1.102 174.723 175.800 0.041 0.000 1.196 1192 F CA -0.975 57.042 58.000 0.030 0.000 0.929 1192 F CB 1.512 40.534 39.000 0.037 0.000 1.440 1192 F HN 0.228 nan 8.300 nan 0.000 0.505 1193 T N -2.103 112.389 114.554 -0.103 0.000 2.933 1193 T HA 0.299 4.649 4.350 -0.002 0.000 0.305 1193 T C -0.064 174.689 174.700 0.087 0.000 1.092 1193 T CA -0.662 61.338 62.100 -0.166 0.000 1.008 1193 T CB 1.959 70.815 68.868 -0.019 0.000 1.102 1193 T HN 0.838 nan 8.240 nan 0.000 0.469 1194 Q N 1.250 121.079 119.800 0.049 0.000 2.096 1194 Q HA -0.205 4.134 4.340 -0.002 0.000 0.208 1194 Q C 2.341 178.273 176.000 -0.114 0.000 0.993 1194 Q CA 2.110 57.988 55.803 0.124 0.000 0.862 1194 Q CB -0.450 28.358 28.738 0.116 0.000 0.915 1194 Q HN 0.821 nan 8.270 nan 0.000 0.416 1195 S N 0.350 115.790 115.700 -0.434 0.000 2.359 1195 S HA -0.212 4.257 4.470 -0.002 0.000 0.223 1195 S C 1.843 176.373 174.600 -0.116 0.000 1.039 1195 S CA 1.289 59.101 58.200 -0.647 0.000 1.042 1195 S CB 0.003 62.947 63.200 -0.428 0.000 0.915 1195 S HN 0.186 nan 8.310 nan 0.000 0.439 1196 K N 0.065 120.455 120.400 -0.018 0.000 1.985 1196 K HA -0.116 4.203 4.320 -0.002 0.000 0.210 1196 K C 1.973 178.555 176.600 -0.030 0.000 1.047 1196 K CA 1.749 58.040 56.287 0.007 0.000 0.932 1196 K CB -1.204 31.344 32.500 0.080 0.000 0.716 1196 K HN 0.644 nan 8.250 nan 0.000 0.439 1197 Y N 2.070 122.372 120.300 0.003 0.000 2.114 1197 Y HA -0.204 4.345 4.550 -0.002 0.000 0.282 1197 Y C 1.975 177.760 175.900 -0.192 0.000 1.165 1197 Y CA 1.513 59.593 58.100 -0.034 0.000 1.148 1197 Y CB -0.487 38.024 38.460 0.084 0.000 0.972 1197 Y HN -0.025 nan 8.280 nan 0.000 0.504 1198 L N 0.067 121.158 121.223 -0.219 0.000 2.549 1198 L HA -0.231 4.108 4.340 -0.002 0.000 0.230 1198 L C 2.193 178.599 176.870 -0.774 0.000 1.162 1198 L CA 0.703 55.334 54.840 -0.349 0.000 0.834 1198 L CB -0.562 41.635 42.059 0.230 0.000 0.947 1198 L HN 0.393 nan 8.230 nan 0.000 0.452 1199 M N 0.101 119.131 119.600 -0.951 0.000 2.530 1199 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 1199 M C 2.117 177.972 176.300 -0.741 0.000 1.067 1199 M CA 1.439 56.095 55.300 -1.075 0.000 1.071 1199 M CB -0.491 31.687 32.600 -0.703 0.000 1.405 1199 M HN 0.397 nan 8.290 nan 0.000 0.478 1200 I N -3.173 116.874 120.570 -0.872 0.000 2.850 1200 I HA -0.215 3.954 4.170 -0.002 0.000 0.266 1200 I C 1.049 176.734 176.117 -0.721 0.000 1.257 1200 I CA 1.275 62.022 61.300 -0.922 0.000 1.465 1200 I CB -0.680 36.418 38.000 -1.503 0.000 1.091 1200 I HN 0.155 nan 8.210 nan 0.000 0.467 1201 Y N 0.961 121.039 120.300 -0.370 0.000 2.444 1201 Y HA 0.248 4.797 4.550 -0.002 0.000 0.249 1201 Y C 2.257 178.124 175.900 -0.055 0.000 1.134 1201 Y CA -0.701 57.313 58.100 -0.143 0.000 1.261 1201 Y CB -0.451 37.995 38.460 -0.024 0.000 1.143 1201 Y HN 0.105 nan 8.280 nan 0.000 0.523 1202 K N 1.235 121.621 120.400 -0.023 0.000 2.152 1202 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 1202 K C 1.190 177.810 176.600 0.033 0.000 1.048 1202 K CA 1.987 58.302 56.287 0.046 0.000 0.933 1202 K CB -0.056 32.388 32.500 -0.094 0.000 0.721 1202 K HN 0.394 nan 8.250 nan 0.000 0.447 1203 D N -0.445 119.953 120.400 -0.003 0.000 2.348 1203 D HA -0.204 4.435 4.640 -0.002 0.000 0.216 1203 D C 0.264 176.578 176.300 0.023 0.000 0.970 1203 D CA 0.621 54.617 54.000 -0.007 0.000 0.889 1203 D CB -0.593 40.173 40.800 -0.056 0.000 0.912 1203 D HN 0.390 nan 8.370 nan 0.000 0.524 1204 N N -0.217 118.515 118.700 0.052 0.000 2.741 1204 N HA -0.255 4.484 4.740 -0.002 0.000 0.250 1204 N C -0.923 174.604 175.510 0.028 0.000 1.115 1204 N CA 0.387 53.465 53.050 0.046 0.000 0.724 1204 N CB -0.818 37.695 38.487 0.043 0.000 1.090 1204 N HN 0.261 nan 8.380 nan 0.000 0.558 1205 E N 1.475 121.679 120.200 0.006 0.000 2.558 1205 E HA 0.023 4.372 4.350 -0.002 0.000 0.255 1205 E C 0.026 176.620 176.600 -0.010 0.000 0.968 1205 E CA 0.704 57.075 56.400 -0.049 0.000 0.939 1205 E CB 0.577 30.159 29.700 -0.198 0.000 0.921 1205 E HN 0.286 nan 8.360 nan 0.000 0.477 1206 T N 2.586 117.139 114.554 -0.002 0.000 2.856 1206 T HA 0.682 5.031 4.350 -0.002 0.000 0.283 1206 T C -0.234 174.474 174.700 0.013 0.000 1.008 1206 T CA -0.932 61.170 62.100 0.004 0.000 0.997 1206 T CB 0.598 69.480 68.868 0.023 0.000 0.992 1206 T HN 0.305 nan 8.240 nan 0.000 0.454 1207 L N 1.676 122.903 121.223 0.006 0.000 2.286 1207 L HA 0.621 4.960 4.340 -0.002 0.000 0.265 1207 L C -0.287 176.593 176.870 0.016 0.000 1.012 1207 L CA -1.323 53.533 54.840 0.025 0.000 0.818 1207 L CB 1.481 43.559 42.059 0.033 0.000 1.337 1207 L HN 0.670 nan 8.230 nan 0.000 0.438 1208 D N -0.408 120.005 120.400 0.022 0.000 2.316 1208 D HA 0.086 4.725 4.640 -0.002 0.000 0.245 1208 D C 1.022 177.327 176.300 0.009 0.000 1.171 1208 D CA -0.153 53.854 54.000 0.012 0.000 0.856 1208 D CB 1.478 42.286 40.800 0.014 0.000 1.090 1208 D HN 0.538 nan 8.370 nan 0.000 0.476 1209 S N 3.126 118.826 115.700 -0.001 0.000 2.500 1209 S HA -0.218 4.251 4.470 -0.002 0.000 0.239 1209 S C 1.453 176.050 174.600 -0.005 0.000 0.989 1209 S CA 0.900 59.098 58.200 -0.004 0.000 0.951 1209 S CB -0.234 62.958 63.200 -0.013 0.000 0.759 1209 S HN 0.556 nan 8.310 nan 0.000 0.523 1210 N N 1.202 119.900 118.700 -0.003 0.000 2.392 1210 N HA 0.019 4.758 4.740 -0.002 0.000 0.177 1210 N C 1.184 176.691 175.510 -0.005 0.000 1.066 1210 N CA 1.197 54.244 53.050 -0.006 0.000 0.895 1210 N CB 0.267 38.751 38.487 -0.004 0.000 0.988 1210 N HN 0.623 nan 8.380 nan 0.000 0.457 1211 T N -3.990 110.564 114.554 0.001 0.000 3.111 1211 T HA 0.367 4.716 4.350 -0.002 0.000 0.284 1211 T C -0.046 174.659 174.700 0.008 0.000 0.983 1211 T CA -0.564 61.537 62.100 0.002 0.000 0.900 1211 T CB -0.090 68.782 68.868 0.006 0.000 1.132 1211 T HN -0.138 nan 8.240 nan 0.000 0.531 1212 S N 2.044 117.753 115.700 0.015 0.000 2.616 1212 S HA 0.590 5.059 4.470 -0.002 0.000 0.277 1212 S C -0.399 174.205 174.600 0.006 0.000 1.234 1212 S CA -0.831 57.388 58.200 0.032 0.000 1.028 1212 S CB 1.391 64.631 63.200 0.068 0.000 0.988 1212 S HN 0.505 nan 8.310 nan 0.000 0.522 1213 Q N 1.119 120.914 119.800 -0.007 0.000 2.433 1213 Q HA 0.607 4.946 4.340 -0.002 0.000 0.279 1213 Q C -1.216 174.710 176.000 -0.124 0.000 1.105 1213 Q CA -0.959 54.803 55.803 -0.069 0.000 0.815 1213 Q CB 1.669 30.360 28.738 -0.078 0.000 1.403 1213 Q HN 0.416 nan 8.270 nan 0.000 0.435 1214 I N 0.839 121.277 120.570 -0.220 0.000 2.545 1214 I HA 0.452 4.621 4.170 -0.002 0.000 0.292 1214 I C -0.505 175.381 176.117 -0.386 0.000 1.040 1214 I CA -0.603 60.470 61.300 -0.378 0.000 1.068 1214 I CB 1.706 39.459 38.000 -0.412 0.000 1.251 1214 I HN 0.688 nan 8.210 nan 0.000 0.424 1215 E N 3.894 123.834 120.200 -0.433 0.000 2.272 1215 E HA 0.674 5.023 4.350 -0.002 0.000 0.269 1215 E C -1.429 174.816 176.600 -0.593 0.000 0.877 1215 E CA -0.659 55.456 56.400 -0.476 0.000 0.755 1215 E CB 3.266 32.769 29.700 -0.328 0.000 1.192 1215 E HN 0.312 nan 8.360 nan 0.000 0.422 1216 V N 3.195 122.666 119.914 -0.738 0.000 2.604 1216 V HA 0.425 4.544 4.120 -0.002 0.000 0.305 1216 V C -1.340 174.188 176.094 -0.944 0.000 1.043 1216 V CA -0.809 61.083 62.300 -0.679 0.000 0.888 1216 V CB 1.020 32.649 31.823 -0.323 0.000 0.995 1216 V HN 0.599 nan 8.190 nan 0.000 0.429 1217 Y N 4.806 124.639 120.300 -0.778 0.000 2.329 1217 Y HA 0.749 5.298 4.550 -0.002 0.000 0.328 1217 Y C -0.262 175.368 175.900 -0.450 0.000 0.992 1217 Y CA -0.574 57.141 58.100 -0.642 0.000 1.151 1217 Y CB 1.714 39.642 38.460 -0.887 0.000 1.150 1217 Y HN 0.435 nan 8.280 nan 0.000 0.450 1218 L N 2.614 123.752 121.223 -0.142 0.000 2.333 1218 L HA 0.881 5.220 4.340 -0.002 0.000 0.263 1218 L C -0.274 176.633 176.870 0.063 0.000 1.014 1218 L CA -1.014 53.774 54.840 -0.088 0.000 0.820 1218 L CB 2.701 44.520 42.059 -0.401 0.000 1.352 1218 L HN 0.631 nan 8.230 nan 0.000 0.421 1219 T N -2.841 111.829 114.554 0.193 0.000 2.900 1219 T HA 0.610 4.959 4.350 -0.002 0.000 0.295 1219 T C -0.281 174.607 174.700 0.313 0.000 1.044 1219 T CA -0.724 61.501 62.100 0.208 0.000 0.995 1219 T CB 1.767 70.722 68.868 0.145 0.000 1.072 1219 T HN 0.670 nan 8.240 nan 0.000 0.473 1220 T N 0.369 115.052 114.554 0.215 0.000 2.918 1220 T HA 0.523 4.872 4.350 -0.002 0.000 0.283 1220 T C 0.307 175.041 174.700 0.057 0.000 1.001 1220 T CA -0.994 61.181 62.100 0.124 0.000 1.041 1220 T CB 0.718 69.623 68.868 0.062 0.000 1.028 1220 T HN 0.735 nan 8.240 nan 0.000 0.511 1221 K N 0.000 120.397 120.400 -0.004 0.000 2.780 1221 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 1221 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 1221 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 1221 K HN 0.000 nan 8.250 nan 0.000 0.543