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 3bgy_1_B DATA FIRST_RESID 1013 DATA SEQUENCE TIFSENEYNE IVEMLRDYSN GDNLEFEVSF KNINYPNFMR ITEHYINITP DATA SEQUENCE ENKIESNNYL DISLIFPDKN VYRVSLFNQE QIGEFITKFS KASSNDISRY DATA SEQUENCE IVSLDPSDDI EIVYKNRGSG KLIGIDNWAI TIKSTEEIPL VAGXSKISKP DATA SEQUENCE KITGSERIMY RYKTRYSFTI NKNSRIDITD VKSSPIIWKL MTVPSNYELE DATA SEQUENCE LELINKIDIN TLESELLNVF MIIQD 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 1013 T HA 0.000 nan 4.350 nan 0.000 0.228 1013 T C 0.000 174.680 174.700 -0.033 0.000 1.109 1013 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1013 T CB 0.000 68.912 68.868 0.073 0.000 0.612 1014 I N 0.296 120.692 120.570 -0.291 0.000 2.617 1014 I HA 0.209 4.371 4.170 -0.014 0.000 0.256 1014 I C -0.654 175.256 176.117 -0.346 0.000 1.167 1014 I CA 1.062 62.029 61.300 -0.555 0.000 1.469 1014 I CB 0.083 37.337 38.000 -1.243 0.000 1.098 1014 I HN 0.395 nan 8.210 nan 0.000 0.436 1015 F N 0.960 120.955 119.950 0.076 0.000 2.470 1015 F HA 0.369 4.887 4.527 -0.015 0.000 0.329 1015 F C 0.994 176.884 175.800 0.149 0.000 1.072 1015 F CA -1.161 56.917 58.000 0.130 0.000 0.989 1015 F CB 1.061 40.154 39.000 0.154 0.000 1.193 1015 F HN -0.090 nan 8.300 nan 0.000 0.481 1016 S N -0.056 115.860 115.700 0.360 0.000 2.634 1016 S HA 0.156 4.618 4.470 -0.014 0.000 0.261 1016 S C 1.094 175.825 174.600 0.218 0.000 1.271 1016 S CA -0.390 57.945 58.200 0.224 0.000 0.985 1016 S CB 0.858 64.162 63.200 0.172 0.000 0.968 1016 S HN 0.797 nan 8.310 nan 0.000 0.568 1017 E N 0.660 120.941 120.200 0.135 0.000 2.077 1017 E HA -0.257 4.085 4.350 -0.014 0.000 0.193 1017 E C 1.988 178.676 176.600 0.147 0.000 0.989 1017 E CA 1.167 57.634 56.400 0.111 0.000 0.800 1017 E CB -0.249 29.482 29.700 0.051 0.000 0.746 1017 E HN 0.763 nan 8.360 nan 0.000 0.452 1018 N N 0.522 119.290 118.700 0.113 0.000 2.084 1018 N HA -0.213 4.518 4.740 -0.014 0.000 0.190 1018 N C 1.580 177.136 175.510 0.077 0.000 1.030 1018 N CA 1.446 54.548 53.050 0.086 0.000 0.849 1018 N CB 0.012 38.537 38.487 0.064 0.000 1.012 1018 N HN 0.240 nan 8.380 nan 0.000 0.423 1019 E N -0.576 119.678 120.200 0.090 0.000 2.077 1019 E HA -0.213 4.128 4.350 -0.014 0.000 0.193 1019 E C 1.826 178.364 176.600 -0.103 0.000 0.989 1019 E CA 1.089 57.490 56.400 0.002 0.000 0.800 1019 E CB -0.296 29.452 29.700 0.080 0.000 0.746 1019 E HN 0.443 nan 8.360 nan 0.000 0.452 1020 Y N 2.229 122.488 120.300 -0.068 0.000 2.097 1020 Y HA -0.294 4.248 4.550 -0.014 0.000 0.282 1020 Y C 1.942 177.798 175.900 -0.072 0.000 1.152 1020 Y CA 1.865 59.926 58.100 -0.065 0.000 1.136 1020 Y CB -0.145 38.367 38.460 0.086 0.000 0.975 1020 Y HN -0.009 nan 8.280 nan 0.000 0.498 1021 N N 0.348 119.161 118.700 0.189 0.000 2.120 1021 N HA -0.166 4.566 4.740 -0.014 0.000 0.188 1021 N C 1.679 177.176 175.510 -0.023 0.000 1.024 1021 N CA 1.602 54.711 53.050 0.098 0.000 0.852 1021 N CB -0.371 38.191 38.487 0.124 0.000 1.003 1021 N HN 0.502 nan 8.380 nan 0.000 0.424 1022 E N 0.699 120.874 120.200 -0.041 0.000 2.077 1022 E HA -0.062 4.279 4.350 -0.014 0.000 0.193 1022 E C 2.189 178.733 176.600 -0.094 0.000 0.989 1022 E CA 0.544 56.910 56.400 -0.058 0.000 0.800 1022 E CB -0.203 29.464 29.700 -0.055 0.000 0.746 1022 E HN 0.432 nan 8.360 nan 0.000 0.452 1023 I N 0.666 121.122 120.570 -0.190 0.000 2.315 1023 I HA -0.209 3.952 4.170 -0.014 0.000 0.248 1023 I C 2.452 178.470 176.117 -0.166 0.000 1.117 1023 I CA 0.497 61.682 61.300 -0.191 0.000 1.404 1023 I CB -0.189 37.550 38.000 -0.435 0.000 1.071 1023 I HN -0.092 nan 8.210 nan 0.000 0.419 1024 V N 0.875 120.634 119.914 -0.259 0.000 2.332 1024 V HA -0.303 3.808 4.120 -0.014 0.000 0.248 1024 V C 2.550 178.588 176.094 -0.093 0.000 1.055 1024 V CA 2.248 64.417 62.300 -0.217 0.000 1.038 1024 V CB -0.554 31.123 31.823 -0.243 0.000 0.651 1024 V HN 0.451 nan 8.190 nan 0.000 0.450 1025 E N 0.077 120.243 120.200 -0.056 0.000 2.072 1025 E HA -0.212 4.129 4.350 -0.014 0.000 0.191 1025 E C 2.119 178.734 176.600 0.025 0.000 0.985 1025 E CA 1.732 58.125 56.400 -0.011 0.000 0.801 1025 E CB -0.327 29.370 29.700 -0.005 0.000 0.750 1025 E HN 0.559 nan 8.360 nan 0.000 0.452 1026 M N -0.292 119.343 119.600 0.058 0.000 2.159 1026 M HA -0.100 4.371 4.480 -0.014 0.000 0.263 1026 M C 2.178 178.604 176.300 0.210 0.000 1.063 1026 M CA 1.161 56.564 55.300 0.172 0.000 1.110 1026 M CB -0.197 32.555 32.600 0.253 0.000 1.374 1026 M HN 0.150 nan 8.290 nan 0.000 0.411 1027 L N -0.668 120.586 121.223 0.053 0.000 2.141 1027 L HA -0.175 4.157 4.340 -0.014 0.000 0.209 1027 L C 2.684 179.553 176.870 -0.001 0.000 1.094 1027 L CA 1.118 55.890 54.840 -0.114 0.000 0.763 1027 L CB -0.528 41.380 42.059 -0.252 0.000 0.908 1027 L HN 0.304 nan 8.230 nan 0.000 0.437 1028 R N 0.140 120.638 120.500 -0.003 0.000 2.075 1028 R HA -0.157 4.174 4.340 -0.014 0.000 0.232 1028 R C 1.841 178.147 176.300 0.011 0.000 1.126 1028 R CA 1.640 57.737 56.100 -0.006 0.000 0.963 1028 R CB -0.049 30.244 30.300 -0.012 0.000 0.858 1028 R HN 0.252 nan 8.270 nan 0.000 0.435 1029 D N -0.407 120.021 120.400 0.047 0.000 2.144 1029 D HA -0.202 4.430 4.640 -0.014 0.000 0.199 1029 D C 1.538 177.878 176.300 0.068 0.000 0.984 1029 D CA 1.102 55.134 54.000 0.053 0.000 0.834 1029 D CB -0.370 40.473 40.800 0.071 0.000 0.955 1029 D HN 0.289 nan 8.370 nan 0.000 0.465 1030 Y N 1.907 122.219 120.300 0.021 0.000 2.145 1030 Y HA -0.245 4.296 4.550 -0.014 0.000 0.286 1030 Y C 2.446 178.334 175.900 -0.020 0.000 1.145 1030 Y CA 2.064 60.178 58.100 0.022 0.000 1.148 1030 Y CB -0.551 37.921 38.460 0.021 0.000 0.981 1030 Y HN 0.008 nan 8.280 nan 0.000 0.507 1031 S N -0.504 115.063 115.700 -0.222 0.000 2.399 1031 S HA -0.204 4.257 4.470 -0.014 0.000 0.231 1031 S C 1.566 176.038 174.600 -0.213 0.000 1.022 1031 S CA 1.599 59.639 58.200 -0.266 0.000 0.983 1031 S CB -0.865 62.271 63.200 -0.108 0.000 0.803 1031 S HN 0.708 nan 8.310 nan 0.000 0.480 1032 N N 1.201 119.818 118.700 -0.138 0.000 2.392 1032 N HA 0.220 4.952 4.740 -0.014 0.000 0.177 1032 N C 0.913 176.363 175.510 -0.100 0.000 1.066 1032 N CA 0.214 53.205 53.050 -0.098 0.000 0.895 1032 N CB 0.013 38.467 38.487 -0.056 0.000 0.988 1032 N HN 0.521 nan 8.380 nan 0.000 0.457 1033 G N -0.048 108.682 108.800 -0.117 0.000 2.562 1033 G HA2 0.063 4.015 3.960 -0.014 0.000 0.275 1033 G HA3 0.063 4.015 3.960 -0.014 0.000 0.275 1033 G C -0.066 174.763 174.900 -0.118 0.000 1.196 1033 G CA -0.290 44.757 45.100 -0.088 0.000 0.908 1033 G HN 0.039 nan 8.290 nan 0.000 0.524 1034 D N -0.413 119.943 120.400 -0.072 0.000 2.525 1034 D HA -0.039 4.592 4.640 -0.014 0.000 0.248 1034 D C 1.129 177.406 176.300 -0.038 0.000 1.000 1034 D CA 0.559 54.520 54.000 -0.065 0.000 0.923 1034 D CB 0.564 41.338 40.800 -0.044 0.000 1.101 1034 D HN 0.423 nan 8.370 nan 0.000 0.493 1035 N N 0.118 118.811 118.700 -0.012 0.000 2.214 1035 N HA 0.115 4.846 4.740 -0.014 0.000 0.214 1035 N C -0.432 175.112 175.510 0.057 0.000 1.132 1035 N CA -0.160 52.903 53.050 0.021 0.000 0.856 1035 N CB 0.849 39.345 38.487 0.016 0.000 1.020 1035 N HN -0.058 nan 8.380 nan 0.000 0.509 1036 L N 1.536 122.801 121.223 0.070 0.000 2.305 1036 L HA 0.260 4.592 4.340 -0.014 0.000 0.281 1036 L C -0.108 176.943 176.870 0.301 0.000 1.085 1036 L CA 0.017 54.947 54.840 0.151 0.000 0.813 1036 L CB 0.606 42.758 42.059 0.154 0.000 1.157 1036 L HN 0.046 nan 8.230 nan 0.000 0.436 1037 E N 3.451 123.803 120.200 0.253 0.000 2.207 1037 E HA 0.360 4.702 4.350 -0.014 0.000 0.270 1037 E C -1.455 175.239 176.600 0.157 0.000 0.927 1037 E CA -0.430 56.121 56.400 0.250 0.000 0.799 1037 E CB 2.251 32.033 29.700 0.136 0.000 1.172 1037 E HN 0.314 nan 8.360 nan 0.000 0.404 1038 F N 1.461 121.283 119.950 -0.212 0.000 2.507 1038 F HA 0.324 4.843 4.527 -0.014 0.000 0.328 1038 F C -0.397 175.263 175.800 -0.233 0.000 1.136 1038 F CA -0.523 57.293 58.000 -0.307 0.000 0.930 1038 F CB 1.284 39.882 39.000 -0.670 0.000 1.166 1038 F HN 0.356 nan 8.300 nan 0.000 0.436 1039 E N 5.115 125.109 120.200 -0.343 0.000 2.314 1039 E HA 0.617 4.959 4.350 -0.014 0.000 0.272 1039 E C -2.048 174.377 176.600 -0.292 0.000 0.884 1039 E CA -0.822 55.465 56.400 -0.188 0.000 0.753 1039 E CB 2.345 31.978 29.700 -0.113 0.000 1.213 1039 E HN 0.445 nan 8.360 nan 0.000 0.432 1040 V N 2.990 122.813 119.914 -0.151 0.000 2.384 1040 V HA 0.352 4.464 4.120 -0.014 0.000 0.287 1040 V C -0.498 175.461 176.094 -0.226 0.000 1.020 1040 V CA -0.653 61.501 62.300 -0.243 0.000 0.850 1040 V CB 1.602 33.281 31.823 -0.240 0.000 0.987 1040 V HN 0.634 nan 8.190 nan 0.000 0.436 1041 S N 5.141 120.700 115.700 -0.236 0.000 2.433 1041 S HA 0.701 5.163 4.470 -0.014 0.000 0.310 1041 S C -0.542 173.956 174.600 -0.170 0.000 1.097 1041 S CA -0.342 57.805 58.200 -0.089 0.000 1.103 1041 S CB 0.601 63.784 63.200 -0.028 0.000 0.992 1041 S HN 0.426 nan 8.310 nan 0.000 0.469 1042 F N 2.194 122.191 119.950 0.079 0.000 2.370 1042 F HA 0.397 4.915 4.527 -0.015 0.000 0.324 1042 F C 0.971 176.848 175.800 0.128 0.000 1.116 1042 F CA -0.915 57.162 58.000 0.128 0.000 1.123 1042 F CB 0.661 39.732 39.000 0.118 0.000 1.238 1042 F HN 0.363 nan 8.300 nan 0.000 0.536 1043 K N 1.576 122.161 120.400 0.309 0.000 2.469 1043 K HA -0.014 4.297 4.320 -0.014 0.000 0.274 1043 K C -0.232 176.499 176.600 0.218 0.000 0.983 1043 K CA -0.498 55.917 56.287 0.214 0.000 0.974 1043 K CB 0.251 32.868 32.500 0.196 0.000 0.913 1043 K HN 0.547 nan 8.250 nan 0.000 0.493 1044 N N 3.058 121.858 118.700 0.167 0.000 2.407 1044 N HA 0.033 4.764 4.740 -0.014 0.000 0.250 1044 N C -0.053 175.571 175.510 0.189 0.000 1.236 1044 N CA 0.112 53.265 53.050 0.171 0.000 0.879 1044 N CB 0.172 38.733 38.487 0.123 0.000 1.088 1044 N HN 0.439 nan 8.380 nan 0.000 0.450 1045 I N -1.456 119.251 120.570 0.228 0.000 2.793 1045 I HA 0.518 4.680 4.170 -0.014 0.000 0.313 1045 I C 0.363 176.636 176.117 0.260 0.000 0.998 1045 I CA -1.226 60.200 61.300 0.210 0.000 1.140 1045 I CB 1.518 39.631 38.000 0.189 0.000 1.327 1045 I HN 0.355 nan 8.210 nan 0.000 0.491 1046 N N 2.072 120.880 118.700 0.180 0.000 2.413 1046 N HA 0.061 4.792 4.740 -0.014 0.000 0.266 1046 N C 0.506 176.011 175.510 -0.008 0.000 1.238 1046 N CA -0.381 52.785 53.050 0.194 0.000 0.972 1046 N CB 0.233 38.808 38.487 0.146 0.000 1.210 1046 N HN 0.857 nan 8.380 nan 0.000 0.547 1047 Y N 0.502 120.691 120.300 -0.186 0.000 2.097 1047 Y HA -0.055 4.489 4.550 -0.010 0.000 0.282 1047 Y C -0.838 174.968 175.900 -0.156 0.000 1.152 1047 Y CA 2.303 60.123 58.100 -0.467 0.000 1.136 1047 Y CB -1.234 37.071 38.460 -0.257 0.000 0.975 1047 Y HN 0.498 nan 8.280 nan 0.000 0.498 1048 P HA -0.172 nan 4.420 nan 0.000 0.218 1048 P C 0.787 177.980 177.300 -0.178 0.000 1.148 1048 P CA 1.838 64.869 63.100 -0.114 0.000 0.822 1048 P CB -0.074 31.642 31.700 0.026 0.000 0.784 1049 N N -0.897 117.734 118.700 -0.116 0.000 2.270 1049 N HA -0.094 4.638 4.740 -0.014 0.000 0.181 1049 N C 1.663 177.105 175.510 -0.113 0.000 1.016 1049 N CA 0.576 53.577 53.050 -0.083 0.000 0.870 1049 N CB -0.754 37.729 38.487 -0.007 0.000 0.979 1049 N HN 0.146 nan 8.380 nan 0.000 0.431 1050 F N 1.879 121.623 119.950 -0.343 0.000 2.102 1050 F HA -0.054 4.464 4.527 -0.016 0.000 0.298 1050 F C 2.420 177.994 175.800 -0.376 0.000 1.105 1050 F CA 1.174 58.962 58.000 -0.352 0.000 1.239 1050 F CB -0.304 38.330 39.000 -0.611 0.000 0.991 1050 F HN -0.105 nan 8.300 nan 0.000 0.474 1051 M N 0.289 119.489 119.600 -0.666 0.000 2.117 1051 M HA -0.202 4.270 4.480 -0.014 0.000 0.262 1051 M C 2.512 178.558 176.300 -0.423 0.000 1.065 1051 M CA 1.782 56.695 55.300 -0.646 0.000 1.114 1051 M CB -0.475 31.794 32.600 -0.553 0.000 1.361 1051 M HN 0.294 nan 8.290 nan 0.000 0.408 1052 R N 0.337 120.655 120.500 -0.303 0.000 2.066 1052 R HA -0.107 4.224 4.340 -0.014 0.000 0.232 1052 R C 1.990 178.175 176.300 -0.191 0.000 1.131 1052 R CA 1.616 57.596 56.100 -0.200 0.000 0.955 1052 R CB -0.337 29.875 30.300 -0.146 0.000 0.851 1052 R HN 0.431 nan 8.270 nan 0.000 0.432 1053 I N 0.238 120.688 120.570 -0.199 0.000 2.252 1053 I HA -0.217 3.944 4.170 -0.014 0.000 0.245 1053 I C 2.068 178.113 176.117 -0.120 0.000 1.102 1053 I CA 1.436 62.656 61.300 -0.133 0.000 1.385 1053 I CB -0.323 37.637 38.000 -0.067 0.000 1.064 1053 I HN 0.227 nan 8.210 nan 0.000 0.414 1054 T N 0.153 114.528 114.554 -0.297 0.000 2.746 1054 T HA -0.191 4.151 4.350 -0.014 0.000 0.267 1054 T C 1.732 176.270 174.700 -0.270 0.000 1.039 1054 T CA 1.393 63.295 62.100 -0.329 0.000 1.142 1054 T CB -0.273 68.178 68.868 -0.696 0.000 0.866 1054 T HN 0.403 nan 8.240 nan 0.000 0.444 1055 E N -0.251 119.790 120.200 -0.264 0.000 2.204 1055 E HA -0.151 4.190 4.350 -0.014 0.000 0.194 1055 E C 2.019 178.506 176.600 -0.187 0.000 0.989 1055 E CA 0.830 57.113 56.400 -0.195 0.000 0.824 1055 E CB -0.112 29.486 29.700 -0.169 0.000 0.756 1055 E HN 0.618 nan 8.360 nan 0.000 0.477 1056 H N -0.584 118.310 119.070 -0.292 0.000 2.326 1056 H HA -0.138 4.409 4.556 -0.015 0.000 0.301 1056 H C 1.464 176.510 175.328 -0.470 0.000 1.081 1056 H CA 1.650 57.479 56.048 -0.365 0.000 1.334 1056 H CB -0.039 29.461 29.762 -0.435 0.000 1.385 1056 H HN 0.136 nan 8.280 nan 0.000 0.504 1057 Y N -0.105 119.921 120.300 -0.456 0.000 2.293 1057 Y HA -0.105 4.436 4.550 -0.015 0.000 0.291 1057 Y C 2.457 177.962 175.900 -0.657 0.000 1.137 1057 Y CA 1.252 58.865 58.100 -0.811 0.000 1.202 1057 Y CB -0.211 37.275 38.460 -1.623 0.000 0.990 1057 Y HN 0.257 nan 8.280 nan 0.000 0.537 1058 I N -0.212 120.206 120.570 -0.254 0.000 2.315 1058 I HA -0.321 3.840 4.170 -0.014 0.000 0.248 1058 I C 1.803 177.892 176.117 -0.047 0.000 1.117 1058 I CA 1.061 62.391 61.300 0.050 0.000 1.404 1058 I CB -0.312 37.721 38.000 0.054 0.000 1.071 1058 I HN 0.238 nan 8.210 nan 0.000 0.419 1059 N N 1.215 119.810 118.700 -0.175 0.000 2.084 1059 N HA -0.153 4.579 4.740 -0.014 0.000 0.190 1059 N C 1.805 177.198 175.510 -0.195 0.000 1.030 1059 N CA 1.746 54.680 53.050 -0.193 0.000 0.849 1059 N CB -0.365 37.954 38.487 -0.279 0.000 1.012 1059 N HN 0.535 nan 8.380 nan 0.000 0.423 1060 I N -2.473 117.930 120.570 -0.279 0.000 3.728 1060 I HA 0.162 4.323 4.170 -0.014 0.000 0.307 1060 I C -0.365 175.708 176.117 -0.074 0.000 1.276 1060 I CA 0.301 61.474 61.300 -0.212 0.000 1.285 1060 I CB -0.006 37.800 38.000 -0.322 0.000 1.038 1060 I HN -0.249 nan 8.210 nan 0.000 0.445 1061 T N 4.859 119.411 114.554 -0.004 0.000 2.779 1061 T HA 0.435 4.776 4.350 -0.014 0.000 0.280 1061 T C -2.464 172.296 174.700 0.100 0.000 0.987 1061 T CA -1.145 61.018 62.100 0.105 0.000 0.966 1061 T CB 1.445 70.485 68.868 0.285 0.000 0.933 1061 T HN 0.087 nan 8.240 nan 0.000 0.442 1062 P HA 0.190 nan 4.420 nan 0.000 0.271 1062 P C 0.606 177.949 177.300 0.072 0.000 1.218 1062 P CA -0.180 62.954 63.100 0.056 0.000 0.780 1062 P CB 1.173 32.896 31.700 0.039 0.000 0.901 1063 E N 1.488 121.722 120.200 0.056 0.000 2.171 1063 E HA -0.231 4.111 4.350 -0.014 0.000 0.197 1063 E C 1.525 178.147 176.600 0.037 0.000 0.997 1063 E CA 1.380 57.812 56.400 0.053 0.000 0.810 1063 E CB -0.162 29.563 29.700 0.041 0.000 0.738 1063 E HN 0.557 nan 8.360 nan 0.000 0.467 1064 N N 0.516 119.233 118.700 0.029 0.000 2.494 1064 N HA -0.117 4.614 4.740 -0.014 0.000 0.182 1064 N C 0.917 176.437 175.510 0.017 0.000 1.076 1064 N CA 0.717 53.777 53.050 0.017 0.000 0.908 1064 N CB 0.209 38.704 38.487 0.013 0.000 0.967 1064 N HN -0.018 nan 8.380 nan 0.000 0.449 1065 K N 0.454 120.876 120.400 0.037 0.000 2.399 1065 K HA 0.345 4.656 4.320 -0.014 0.000 0.204 1065 K C 0.052 176.675 176.600 0.038 0.000 1.023 1065 K CA -0.193 56.121 56.287 0.045 0.000 1.127 1065 K CB 0.988 33.532 32.500 0.073 0.000 0.856 1065 K HN 0.286 nan 8.250 nan 0.000 0.514 1066 I N 1.074 121.650 120.570 0.010 0.000 2.378 1066 I HA 0.239 4.400 4.170 -0.014 0.000 0.291 1066 I C -0.255 175.794 176.117 -0.113 0.000 0.992 1066 I CA -0.604 60.646 61.300 -0.084 0.000 1.154 1066 I CB 1.810 39.812 38.000 0.003 0.000 1.315 1066 I HN -0.085 nan 8.210 nan 0.000 0.448 1067 E N 4.638 124.721 120.200 -0.195 0.000 2.234 1067 E HA 0.493 4.835 4.350 -0.014 0.000 0.266 1067 E C -1.228 175.277 176.600 -0.158 0.000 0.877 1067 E CA -0.531 55.787 56.400 -0.136 0.000 0.758 1067 E CB 1.869 31.498 29.700 -0.119 0.000 1.170 1067 E HN 0.662 nan 8.360 nan 0.000 0.415 1068 S N 3.871 119.506 115.700 -0.109 0.000 2.502 1068 S HA 0.626 5.088 4.470 -0.014 0.000 0.304 1068 S C -0.627 173.911 174.600 -0.103 0.000 1.097 1068 S CA -0.933 57.160 58.200 -0.177 0.000 1.045 1068 S CB 1.282 64.405 63.200 -0.129 0.000 1.019 1068 S HN 0.464 nan 8.310 nan 0.000 0.481 1069 N N 2.098 120.743 118.700 -0.091 0.000 2.264 1069 N HA 0.372 5.103 4.740 -0.014 0.000 0.288 1069 N C -1.785 173.779 175.510 0.090 0.000 1.094 1069 N CA -0.590 52.514 53.050 0.091 0.000 0.817 1069 N CB 2.199 40.842 38.487 0.260 0.000 1.604 1069 N HN 0.748 nan 8.380 nan 0.000 0.473 1070 N N 0.918 119.679 118.700 0.101 0.000 2.417 1070 N HA 0.482 5.214 4.740 -0.014 0.000 0.274 1070 N C -1.404 174.085 175.510 -0.034 0.000 0.987 1070 N CA -0.559 52.443 53.050 -0.081 0.000 0.912 1070 N CB 1.121 39.618 38.487 0.016 0.000 1.177 1070 N HN 0.480 nan 8.380 nan 0.000 0.490 1071 Y N -0.089 119.890 120.300 -0.534 0.000 2.638 1071 Y HA 0.633 5.175 4.550 -0.014 0.000 0.335 1071 Y C -1.968 173.658 175.900 -0.457 0.000 1.155 1071 Y CA -1.493 56.277 58.100 -0.550 0.000 1.046 1071 Y CB 0.797 38.599 38.460 -1.096 0.000 1.303 1071 Y HN 0.273 nan 8.280 nan 0.000 0.460 1072 L N 2.772 123.916 121.223 -0.132 0.000 2.305 1072 L HA 0.613 4.944 4.340 -0.014 0.000 0.284 1072 L C -1.408 175.419 176.870 -0.070 0.000 1.013 1072 L CA -0.253 54.569 54.840 -0.030 0.000 0.819 1072 L CB 1.084 43.230 42.059 0.145 0.000 1.227 1072 L HN 0.701 nan 8.230 nan 0.000 0.417 1073 D N 5.169 125.520 120.400 -0.082 0.000 2.233 1073 D HA 0.485 5.116 4.640 -0.014 0.000 0.240 1073 D C -0.746 175.529 176.300 -0.042 0.000 1.074 1073 D CA 0.349 54.317 54.000 -0.053 0.000 0.838 1073 D CB 1.528 42.298 40.800 -0.050 0.000 1.124 1073 D HN 0.363 nan 8.370 nan 0.000 0.475 1074 I N 1.621 122.137 120.570 -0.090 0.000 2.382 1074 I HA 0.192 4.353 4.170 -0.014 0.000 0.286 1074 I C -0.080 175.945 176.117 -0.153 0.000 1.002 1074 I CA -0.264 60.965 61.300 -0.120 0.000 1.135 1074 I CB 1.613 39.539 38.000 -0.124 0.000 1.288 1074 I HN 0.040 nan 8.210 nan 0.000 0.448 1075 S N 6.875 122.464 115.700 -0.185 0.000 2.437 1075 S HA 0.604 5.065 4.470 -0.014 0.000 0.305 1075 S C -0.288 174.232 174.600 -0.133 0.000 1.109 1075 S CA -0.625 57.499 58.200 -0.127 0.000 1.099 1075 S CB 0.862 64.001 63.200 -0.101 0.000 1.004 1075 S HN 0.354 nan 8.310 nan 0.000 0.475 1076 L N 4.506 125.701 121.223 -0.046 0.000 2.262 1076 L HA 0.509 4.840 4.340 -0.014 0.000 0.288 1076 L C -0.720 176.081 176.870 -0.115 0.000 1.035 1076 L CA -0.382 54.385 54.840 -0.121 0.000 0.820 1076 L CB 0.514 42.542 42.059 -0.052 0.000 1.204 1076 L HN 0.527 nan 8.230 nan 0.000 0.424 1077 I N 3.274 123.723 120.570 -0.201 0.000 2.321 1077 I HA 0.308 4.469 4.170 -0.014 0.000 0.291 1077 I C -0.180 175.812 176.117 -0.209 0.000 0.998 1077 I CA -0.250 61.002 61.300 -0.081 0.000 1.227 1077 I CB 0.862 38.834 38.000 -0.046 0.000 1.368 1077 I HN 0.303 nan 8.210 nan 0.000 0.466 1078 F N 6.955 126.922 119.950 0.029 0.000 2.380 1078 F HA 0.349 4.868 4.527 -0.014 0.000 0.321 1078 F C -1.216 174.596 175.800 0.020 0.000 1.103 1078 F CA -1.733 56.283 58.000 0.027 0.000 1.067 1078 F CB 0.110 39.136 39.000 0.044 0.000 1.265 1078 F HN 0.321 nan 8.300 nan 0.000 0.517 1079 P HA -0.173 nan 4.420 nan 0.000 0.218 1079 P C 0.597 177.959 177.300 0.104 0.000 1.148 1079 P CA 1.441 64.607 63.100 0.109 0.000 0.822 1079 P CB -0.035 31.721 31.700 0.093 0.000 0.784 1080 D N -1.433 119.046 120.400 0.131 0.000 2.352 1080 D HA -0.077 4.555 4.640 -0.014 0.000 0.232 1080 D C 0.675 177.027 176.300 0.086 0.000 1.055 1080 D CA 0.245 54.296 54.000 0.086 0.000 0.891 1080 D CB -0.535 40.300 40.800 0.059 0.000 0.897 1080 D HN -0.012 nan 8.370 nan 0.000 0.529 1081 K N -1.441 119.027 120.400 0.113 0.000 3.547 1081 K HA -0.142 4.169 4.320 -0.014 0.000 0.309 1081 K C -0.371 176.306 176.600 0.127 0.000 1.324 1081 K CA 0.534 56.881 56.287 0.099 0.000 0.988 1081 K CB -2.021 30.515 32.500 0.059 0.000 1.261 1081 K HN 0.334 nan 8.250 nan 0.000 0.444 1082 N N 0.920 119.717 118.700 0.162 0.000 2.482 1082 N HA 0.234 4.965 4.740 -0.014 0.000 0.260 1082 N C -0.063 175.631 175.510 0.307 0.000 1.236 1082 N CA 0.040 53.196 53.050 0.176 0.000 0.938 1082 N CB 0.953 39.503 38.487 0.105 0.000 1.128 1082 N HN -0.098 nan 8.380 nan 0.000 0.448 1083 V N 1.727 121.808 119.914 0.278 0.000 2.735 1083 V HA 0.272 4.384 4.120 -0.014 0.000 0.310 1083 V C -1.102 175.177 176.094 0.309 0.000 1.061 1083 V CA -0.810 61.667 62.300 0.296 0.000 0.913 1083 V CB 1.669 33.576 31.823 0.140 0.000 1.005 1083 V HN 0.550 nan 8.190 nan 0.000 0.428 1084 Y N 4.705 125.100 120.300 0.158 0.000 2.345 1084 Y HA 0.648 5.190 4.550 -0.014 0.000 0.331 1084 Y C -0.083 175.773 175.900 -0.072 0.000 0.959 1084 Y CA -0.591 57.465 58.100 -0.072 0.000 1.204 1084 Y CB 0.951 39.391 38.460 -0.033 0.000 1.135 1084 Y HN 0.614 nan 8.280 nan 0.000 0.477 1085 R N 5.426 125.670 120.500 -0.427 0.000 2.437 1085 R HA 0.714 5.045 4.340 -0.014 0.000 0.310 1085 R C -1.989 174.057 176.300 -0.423 0.000 0.955 1085 R CA -0.693 55.217 56.100 -0.317 0.000 0.851 1085 R CB 1.358 31.565 30.300 -0.156 0.000 1.161 1085 R HN 0.565 nan 8.270 nan 0.000 0.446 1086 V N 3.124 122.848 119.914 -0.317 0.000 2.417 1086 V HA 0.352 4.464 4.120 -0.014 0.000 0.291 1086 V C -0.452 175.546 176.094 -0.161 0.000 1.024 1086 V CA -0.529 61.614 62.300 -0.261 0.000 0.861 1086 V CB 1.938 33.619 31.823 -0.236 0.000 0.985 1086 V HN 0.782 nan 8.190 nan 0.000 0.436 1087 S N 6.099 121.734 115.700 -0.107 0.000 2.456 1087 S HA 0.646 5.108 4.470 -0.014 0.000 0.316 1087 S C -0.499 174.028 174.600 -0.122 0.000 1.089 1087 S CA -0.486 57.647 58.200 -0.110 0.000 1.101 1087 S CB 0.876 64.013 63.200 -0.104 0.000 0.995 1087 S HN 0.508 nan 8.310 nan 0.000 0.468 1088 L N 3.803 124.924 121.223 -0.170 0.000 2.265 1088 L HA 0.465 4.796 4.340 -0.014 0.000 0.289 1088 L C -0.186 176.594 176.870 -0.150 0.000 1.033 1088 L CA -0.344 54.453 54.840 -0.071 0.000 0.814 1088 L CB 0.599 42.632 42.059 -0.043 0.000 1.203 1088 L HN 0.687 nan 8.230 nan 0.000 0.423 1089 F N -0.040 119.939 119.950 0.048 0.000 2.717 1089 F HA 0.102 4.621 4.527 -0.014 0.000 0.295 1089 F C 1.474 177.315 175.800 0.069 0.000 1.117 1089 F CA -0.150 57.883 58.000 0.056 0.000 1.361 1089 F CB 0.252 39.236 39.000 -0.026 0.000 1.112 1089 F HN 0.503 nan 8.300 nan 0.000 0.594 1090 N N 1.706 120.540 118.700 0.223 0.000 2.420 1090 N HA -0.045 4.687 4.740 -0.014 0.000 0.262 1090 N C 0.981 176.577 175.510 0.144 0.000 1.144 1090 N CA 0.124 53.271 53.050 0.161 0.000 0.952 1090 N CB 0.833 39.400 38.487 0.134 0.000 1.081 1090 N HN 0.197 nan 8.380 nan 0.000 0.480 1091 Q N 2.430 122.311 119.800 0.135 0.000 2.135 1091 Q HA -0.226 4.105 4.340 -0.014 0.000 0.204 1091 Q C 1.323 177.384 176.000 0.101 0.000 0.981 1091 Q CA 1.444 57.321 55.803 0.123 0.000 0.856 1091 Q CB 0.020 28.823 28.738 0.109 0.000 0.902 1091 Q HN 0.786 nan 8.270 nan 0.000 0.425 1092 E N 0.528 120.785 120.200 0.094 0.000 2.072 1092 E HA -0.219 4.123 4.350 -0.014 0.000 0.191 1092 E C 2.004 178.668 176.600 0.108 0.000 0.985 1092 E CA 1.041 57.492 56.400 0.085 0.000 0.801 1092 E CB 0.029 29.775 29.700 0.075 0.000 0.750 1092 E HN 0.340 nan 8.360 nan 0.000 0.452 1093 Q N 0.232 120.110 119.800 0.130 0.000 2.119 1093 Q HA -0.132 4.200 4.340 -0.014 0.000 0.201 1093 Q C 2.193 178.318 176.000 0.207 0.000 0.972 1093 Q CA 1.383 57.289 55.803 0.172 0.000 0.847 1093 Q CB -0.013 28.827 28.738 0.169 0.000 0.903 1093 Q HN 0.414 nan 8.270 nan 0.000 0.433 1094 I N -0.077 120.597 120.570 0.172 0.000 2.179 1094 I HA -0.214 3.948 4.170 -0.014 0.000 0.242 1094 I C 2.311 178.533 176.117 0.176 0.000 1.088 1094 I CA 1.210 62.622 61.300 0.187 0.000 1.357 1094 I CB -0.633 37.462 38.000 0.157 0.000 1.051 1094 I HN 0.347 nan 8.210 nan 0.000 0.409 1095 G N 0.066 108.929 108.800 0.104 0.000 2.418 1095 G HA2 -0.227 3.724 3.960 -0.014 0.000 0.217 1095 G HA3 -0.227 3.724 3.960 -0.014 0.000 0.217 1095 G C 1.555 176.496 174.900 0.069 0.000 1.158 1095 G CA 0.585 45.718 45.100 0.054 0.000 0.771 1095 G HN 0.398 nan 8.290 nan 0.000 0.545 1096 E N -0.614 119.649 120.200 0.106 0.000 2.106 1096 E HA -0.089 4.252 4.350 -0.014 0.000 0.192 1096 E C 2.058 178.728 176.600 0.116 0.000 0.984 1096 E CA 0.602 57.056 56.400 0.091 0.000 0.806 1096 E CB -0.184 29.584 29.700 0.112 0.000 0.750 1096 E HN 0.473 nan 8.360 nan 0.000 0.458 1097 F N 1.419 121.422 119.950 0.088 0.000 2.113 1097 F HA -0.153 4.364 4.527 -0.016 0.000 0.297 1097 F C 2.000 177.891 175.800 0.152 0.000 1.103 1097 F CA 1.263 59.361 58.000 0.164 0.000 1.248 1097 F CB -0.159 38.936 39.000 0.159 0.000 0.999 1097 F HN -0.104 nan 8.300 nan 0.000 0.475 1098 I N -0.311 120.277 120.570 0.030 0.000 2.226 1098 I HA -0.333 3.829 4.170 -0.014 0.000 0.245 1098 I C 2.212 178.260 176.117 -0.116 0.000 1.100 1098 I CA 1.802 63.047 61.300 -0.091 0.000 1.374 1098 I CB -0.894 37.091 38.000 -0.024 0.000 1.057 1098 I HN 0.180 nan 8.210 nan 0.000 0.413 1099 T N 0.320 114.826 114.554 -0.081 0.000 2.701 1099 T HA -0.228 4.113 4.350 -0.014 0.000 0.263 1099 T C 1.949 176.545 174.700 -0.173 0.000 1.040 1099 T CA 1.447 63.497 62.100 -0.084 0.000 1.147 1099 T CB -0.204 68.627 68.868 -0.061 0.000 0.865 1099 T HN 0.276 nan 8.240 nan 0.000 0.426 1100 K N 0.100 120.336 120.400 -0.274 0.000 2.097 1100 K HA -0.015 4.297 4.320 -0.014 0.000 0.205 1100 K C 1.102 177.253 176.600 -0.749 0.000 1.050 1100 K CA 1.237 57.208 56.287 -0.527 0.000 0.938 1100 K CB -0.139 31.948 32.500 -0.689 0.000 0.718 1100 K HN 0.313 nan 8.250 nan 0.000 0.442 1101 F N 0.339 120.030 119.950 -0.432 0.000 2.660 1101 F HA 0.198 4.716 4.527 -0.016 0.000 0.302 1101 F C 1.904 177.504 175.800 -0.333 0.000 1.103 1101 F CA -0.234 57.499 58.000 -0.445 0.000 1.340 1101 F CB 0.436 38.997 39.000 -0.732 0.000 1.048 1101 F HN -0.057 nan 8.300 nan 0.000 0.551 1102 S N 0.698 116.312 115.700 -0.144 0.000 2.374 1102 S HA -0.252 4.209 4.470 -0.014 0.000 0.227 1102 S C 2.312 176.847 174.600 -0.108 0.000 1.037 1102 S CA 2.080 60.244 58.200 -0.060 0.000 1.024 1102 S CB -0.261 62.972 63.200 0.057 0.000 0.861 1102 S HN 0.509 nan 8.310 nan 0.000 0.456 1103 K N 0.014 120.322 120.400 -0.153 0.000 2.387 1103 K HA 0.729 5.040 4.320 -0.014 0.000 0.203 1103 K C 0.300 176.842 176.600 -0.097 0.000 1.030 1103 K CA 0.475 56.663 56.287 -0.165 0.000 1.099 1103 K CB -0.183 nan 32.500 nan 0.000 0.863 1103 K HN 0.481 nan 8.250 nan 0.000 0.529 1104 A N 1.178 123.969 122.820 -0.048 0.000 2.313 1104 A HA 0.555 4.867 4.320 -0.014 0.000 0.261 1104 A C 0.884 178.503 177.584 0.058 0.000 1.090 1104 A CA 0.297 52.351 52.037 0.028 0.000 0.807 1104 A CB 0.129 19.228 19.000 0.165 0.000 1.055 1104 A HN 0.854 nan 8.150 nan 0.000 0.492 1105 S N 0.121 115.863 115.700 0.070 0.000 2.632 1105 S HA 0.263 4.724 4.470 -0.014 0.000 0.267 1105 S C 1.288 175.940 174.600 0.087 0.000 1.276 1105 S CA 0.221 58.458 58.200 0.061 0.000 0.998 1105 S CB 1.187 64.413 63.200 0.044 0.000 0.953 1105 S HN 1.216 nan 8.310 nan 0.000 0.547 1106 S N 0.929 116.669 115.700 0.066 0.000 2.370 1106 S HA -0.222 4.240 4.470 -0.014 0.000 0.226 1106 S C 1.849 176.480 174.600 0.052 0.000 1.033 1106 S CA 1.731 59.967 58.200 0.061 0.000 1.011 1106 S CB -1.003 62.215 63.200 0.029 0.000 0.852 1106 S HN 0.805 nan 8.310 nan 0.000 0.457 1107 N N 0.507 119.235 118.700 0.046 0.000 2.142 1107 N HA -0.121 4.610 4.740 -0.014 0.000 0.186 1107 N C 1.117 176.673 175.510 0.078 0.000 1.023 1107 N CA 1.547 54.624 53.050 0.046 0.000 0.852 1107 N CB -0.372 38.138 38.487 0.038 0.000 0.998 1107 N HN 0.438 nan 8.380 nan 0.000 0.424 1108 D N 0.877 121.342 120.400 0.109 0.000 2.144 1108 D HA -0.077 4.554 4.640 -0.014 0.000 0.199 1108 D C 2.071 178.479 176.300 0.181 0.000 0.984 1108 D CA 0.633 54.738 54.000 0.176 0.000 0.834 1108 D CB -0.120 40.812 40.800 0.222 0.000 0.955 1108 D HN 0.399 nan 8.370 nan 0.000 0.465 1109 I N 0.680 121.316 120.570 0.110 0.000 2.202 1109 I HA -0.206 3.955 4.170 -0.014 0.000 0.242 1109 I C 2.370 178.528 176.117 0.069 0.000 1.091 1109 I CA 0.695 61.991 61.300 -0.007 0.000 1.368 1109 I CB -0.138 37.919 38.000 0.095 0.000 1.058 1109 I HN -0.141 nan 8.210 nan 0.000 0.410 1110 S N 0.471 116.209 115.700 0.064 0.000 2.383 1110 S HA -0.154 4.308 4.470 -0.014 0.000 0.229 1110 S C 2.072 176.702 174.600 0.050 0.000 1.030 1110 S CA 1.242 59.463 58.200 0.035 0.000 1.002 1110 S CB -0.280 62.913 63.200 -0.011 0.000 0.829 1110 S HN 0.365 nan 8.310 nan 0.000 0.467 1111 R N -0.598 119.949 120.500 0.078 0.000 2.090 1111 R HA -0.042 4.289 4.340 -0.014 0.000 0.228 1111 R C 2.210 178.578 176.300 0.113 0.000 1.110 1111 R CA 1.248 57.401 56.100 0.087 0.000 0.973 1111 R CB -0.372 29.991 30.300 0.106 0.000 0.869 1111 R HN 0.501 nan 8.270 nan 0.000 0.440 1112 Y N 1.486 121.802 120.300 0.026 0.000 2.200 1112 Y HA -0.172 4.370 4.550 -0.014 0.000 0.290 1112 Y C 2.020 177.933 175.900 0.022 0.000 1.137 1112 Y CA 1.186 59.307 58.100 0.035 0.000 1.163 1112 Y CB -0.081 38.337 38.460 -0.070 0.000 0.988 1112 Y HN -0.126 nan 8.280 nan 0.000 0.518 1113 I N -0.534 120.023 120.570 -0.022 0.000 2.208 1113 I HA -0.257 3.904 4.170 -0.014 0.000 0.245 1113 I C 2.563 178.667 176.117 -0.021 0.000 1.097 1113 I CA 1.360 62.620 61.300 -0.067 0.000 1.363 1113 I CB -1.547 36.477 38.000 0.039 0.000 1.051 1113 I HN 0.245 nan 8.210 nan 0.000 0.413 1114 V N 0.960 120.876 119.914 0.002 0.000 2.970 1114 V HA -0.142 3.970 4.120 -0.014 0.000 0.260 1114 V C 2.519 178.590 176.094 -0.038 0.000 1.100 1114 V CA 1.678 63.968 62.300 -0.016 0.000 1.122 1114 V CB -0.324 31.449 31.823 -0.084 0.000 0.721 1114 V HN 0.614 nan 8.190 nan 0.000 0.483 1115 S N -0.663 114.985 115.700 -0.085 0.000 2.470 1115 S HA 0.141 4.603 4.470 -0.014 0.000 0.225 1115 S C 0.789 175.313 174.600 -0.126 0.000 1.006 1115 S CA 0.021 58.168 58.200 -0.088 0.000 0.934 1115 S CB -0.493 62.665 63.200 -0.070 0.000 0.778 1115 S HN 0.465 nan 8.310 nan 0.000 0.517 1116 L N 2.596 123.698 121.223 -0.201 0.000 2.456 1116 L HA 0.318 4.649 4.340 -0.014 0.000 0.272 1116 L C -0.168 176.664 176.870 -0.063 0.000 1.189 1116 L CA -0.129 54.606 54.840 -0.176 0.000 0.846 1116 L CB 0.252 42.168 42.059 -0.237 0.000 1.111 1116 L HN 0.210 nan 8.230 nan 0.000 0.475 1117 D N 3.417 123.791 120.400 -0.043 0.000 2.198 1117 D HA 0.366 4.997 4.640 -0.014 0.000 0.247 1117 D C -2.252 174.041 176.300 -0.013 0.000 1.010 1117 D CA -1.204 52.788 54.000 -0.012 0.000 0.880 1117 D CB 1.721 42.519 40.800 -0.003 0.000 1.209 1117 D HN 0.260 nan 8.370 nan 0.000 0.451 1118 P HA 0.112 nan 4.420 nan 0.000 0.271 1118 P C -0.599 176.695 177.300 -0.011 0.000 1.216 1118 P CA -0.183 62.908 63.100 -0.014 0.000 0.776 1118 P CB 1.084 32.776 31.700 -0.014 0.000 0.881 1119 S N 0.507 116.198 115.700 -0.014 0.000 2.800 1119 S HA 0.270 4.731 4.470 -0.014 0.000 0.293 1119 S C 0.446 175.021 174.600 -0.041 0.000 1.209 1119 S CA -0.644 57.545 58.200 -0.019 0.000 0.884 1119 S CB 0.538 63.736 63.200 -0.002 0.000 1.244 1119 S HN 0.304 nan 8.310 nan 0.000 0.540 1120 D N 0.527 120.895 120.400 -0.054 0.000 2.312 1120 D HA 0.031 4.662 4.640 -0.014 0.000 0.211 1120 D C 0.215 176.441 176.300 -0.124 0.000 0.964 1120 D CA 0.975 54.911 54.000 -0.108 0.000 0.877 1120 D CB -0.127 40.616 40.800 -0.096 0.000 0.924 1120 D HN 0.450 nan 8.370 nan 0.000 0.515 1121 D N -0.236 120.155 120.400 -0.016 0.000 2.392 1121 D HA 0.172 4.803 4.640 -0.014 0.000 0.206 1121 D C 0.450 176.874 176.300 0.206 0.000 1.046 1121 D CA 0.115 54.172 54.000 0.095 0.000 0.865 1121 D CB 1.435 42.294 40.800 0.099 0.000 0.969 1121 D HN 0.207 nan 8.370 nan 0.000 0.509 1122 I N 1.544 122.179 120.570 0.108 0.000 2.448 1122 I HA 0.207 4.369 4.170 -0.014 0.000 0.281 1122 I C -0.343 175.803 176.117 0.050 0.000 1.027 1122 I CA -0.474 60.881 61.300 0.092 0.000 1.111 1122 I CB 1.888 39.901 38.000 0.022 0.000 1.236 1122 I HN -0.376 nan 8.210 nan 0.000 0.452 1123 E N 6.917 127.174 120.200 0.096 0.000 2.175 1123 E HA 0.642 4.983 4.350 -0.014 0.000 0.278 1123 E C -0.902 175.661 176.600 -0.061 0.000 0.969 1123 E CA -0.605 55.810 56.400 0.024 0.000 0.796 1123 E CB 2.625 32.375 29.700 0.083 0.000 1.104 1123 E HN 0.452 nan 8.360 nan 0.000 0.395 1124 I N 2.724 123.227 120.570 -0.112 0.000 2.545 1124 I HA 0.492 4.654 4.170 -0.014 0.000 0.292 1124 I C -0.790 175.200 176.117 -0.211 0.000 1.040 1124 I CA -1.001 60.151 61.300 -0.246 0.000 1.068 1124 I CB 2.045 39.890 38.000 -0.260 0.000 1.251 1124 I HN 0.240 nan 8.210 nan 0.000 0.424 1125 V N 6.133 125.863 119.914 -0.308 0.000 3.147 1125 V HA 0.487 4.599 4.120 -0.014 0.000 0.306 1125 V C -1.881 174.114 176.094 -0.165 0.000 1.209 1125 V CA -0.440 61.777 62.300 -0.139 0.000 1.023 1125 V CB 2.794 34.586 31.823 -0.052 0.000 1.059 1125 V HN 0.513 nan 8.190 nan 0.000 0.435 1126 Y N 3.469 123.762 120.300 -0.011 0.000 2.328 1126 Y HA 0.557 5.099 4.550 -0.014 0.000 0.337 1126 Y C 0.378 176.295 175.900 0.028 0.000 0.966 1126 Y CA -0.406 57.728 58.100 0.057 0.000 1.136 1126 Y CB 1.695 40.200 38.460 0.074 0.000 1.170 1126 Y HN 0.403 nan 8.280 nan 0.000 0.470 1127 K N 3.474 123.992 120.400 0.196 0.000 2.334 1127 K HA 0.262 4.573 4.320 -0.014 0.000 0.265 1127 K C -0.681 175.994 176.600 0.124 0.000 1.039 1127 K CA -0.662 55.697 56.287 0.120 0.000 0.920 1127 K CB 0.589 33.133 32.500 0.073 0.000 1.160 1127 K HN 0.534 nan 8.250 nan 0.000 0.451 1128 N N 3.446 122.201 118.700 0.092 0.000 3.103 1128 N HA 0.032 4.763 4.740 -0.014 0.000 0.305 1128 N C 0.562 176.099 175.510 0.045 0.000 1.232 1128 N CA 0.163 53.250 53.050 0.061 0.000 1.190 1128 N CB 0.231 38.730 38.487 0.020 0.000 1.461 1128 N HN 0.365 nan 8.380 nan 0.000 0.538 1129 R N -0.209 120.324 120.500 0.056 0.000 2.189 1129 R HA -0.051 4.281 4.340 -0.014 0.000 0.223 1129 R C 1.951 178.270 176.300 0.031 0.000 1.092 1129 R CA 0.966 57.088 56.100 0.038 0.000 0.989 1129 R CB -0.072 30.253 30.300 0.042 0.000 0.876 1129 R HN 0.325 nan 8.270 nan 0.000 0.457 1130 G N 0.457 109.281 108.800 0.039 0.000 2.448 1130 G HA2 -0.232 3.720 3.960 -0.014 0.000 0.219 1130 G HA3 -0.232 3.720 3.960 -0.014 0.000 0.219 1130 G C 1.098 176.007 174.900 0.015 0.000 1.127 1130 G CA 1.043 46.161 45.100 0.030 0.000 0.766 1130 G HN 0.438 nan 8.290 nan 0.000 0.552 1131 S N -0.529 115.177 115.700 0.011 0.000 2.754 1131 S HA 0.539 5.001 4.470 -0.014 0.000 0.247 1131 S C 0.876 175.478 174.600 0.004 0.000 1.031 1131 S CA 0.040 58.242 58.200 0.004 0.000 1.014 1131 S CB 0.700 63.898 63.200 -0.003 0.000 0.918 1131 S HN 0.435 nan 8.310 nan 0.000 0.519 1132 G N 1.014 109.817 108.800 0.004 0.000 2.562 1132 G HA2 0.511 4.462 3.960 -0.014 0.000 0.275 1132 G HA3 0.511 4.462 3.960 -0.014 0.000 0.275 1132 G C -0.933 173.958 174.900 -0.015 0.000 1.196 1132 G CA -0.791 44.307 45.100 -0.004 0.000 0.908 1132 G HN 0.380 nan 8.290 nan 0.000 0.524 1133 K N -0.222 120.160 120.400 -0.030 0.000 2.345 1133 K HA 0.591 4.902 4.320 -0.014 0.000 0.255 1133 K C -1.571 174.985 176.600 -0.075 0.000 0.934 1133 K CA -0.661 55.601 56.287 -0.042 0.000 0.801 1133 K CB 1.695 34.174 32.500 -0.035 0.000 1.137 1133 K HN 0.356 nan 8.250 nan 0.000 0.424 1134 L N 6.525 127.708 121.223 -0.067 0.000 2.438 1134 L HA 0.600 4.931 4.340 -0.014 0.000 0.270 1134 L C -1.401 175.428 176.870 -0.069 0.000 0.972 1134 L CA -0.694 54.096 54.840 -0.083 0.000 0.831 1134 L CB 1.356 43.380 42.059 -0.059 0.000 1.273 1134 L HN 0.688 nan 8.230 nan 0.000 0.405 1135 I N 1.745 122.263 120.570 -0.087 0.000 2.582 1135 I HA 0.818 4.980 4.170 -0.014 0.000 0.292 1135 I C 0.044 176.138 176.117 -0.038 0.000 1.066 1135 I CA -0.651 60.615 61.300 -0.057 0.000 1.053 1135 I CB 1.951 39.912 38.000 -0.064 0.000 1.241 1135 I HN 0.580 nan 8.210 nan 0.000 0.421 1136 G N 6.144 114.942 108.800 -0.002 0.000 2.400 1136 G HA2 0.610 4.561 3.960 -0.014 0.000 0.301 1136 G HA3 0.610 4.561 3.960 -0.014 0.000 0.301 1136 G C -0.467 174.475 174.900 0.070 0.000 1.154 1136 G CA -0.577 44.541 45.100 0.030 0.000 0.852 1136 G HN 0.489 nan 8.290 nan 0.000 0.511 1137 I N 1.685 122.329 120.570 0.124 0.000 2.377 1137 I HA 0.203 4.365 4.170 -0.014 0.000 0.293 1137 I C -0.483 175.768 176.117 0.224 0.000 0.987 1137 I CA -1.070 60.359 61.300 0.216 0.000 1.185 1137 I CB 1.617 39.811 38.000 0.323 0.000 1.341 1137 I HN 0.356 nan 8.210 nan 0.000 0.455 1138 D N 4.727 125.256 120.400 0.215 0.000 2.401 1138 D HA 0.194 4.826 4.640 -0.014 0.000 0.254 1138 D C 1.204 177.585 176.300 0.134 0.000 1.192 1138 D CA 1.165 55.254 54.000 0.147 0.000 0.885 1138 D CB 0.491 41.363 40.800 0.119 0.000 1.147 1138 D HN 0.785 nan 8.370 nan 0.000 0.478 1139 N N 1.601 120.296 118.700 -0.010 0.000 2.965 1139 N HA -0.237 4.495 4.740 -0.014 0.000 0.232 1139 N C 0.707 175.922 175.510 -0.492 0.000 0.913 1139 N CA 1.594 54.494 53.050 -0.251 0.000 0.981 1139 N CB -2.277 nan 38.487 nan 0.000 1.077 1139 N HN 0.604 nan 8.380 nan 0.000 0.589 1140 W N -1.415 119.855 121.300 -0.050 0.000 2.725 1140 W HA 0.664 5.315 4.660 -0.015 0.000 0.336 1140 W C 1.488 178.011 176.519 0.007 0.000 1.012 1140 W CA 0.755 58.032 57.345 -0.115 0.000 1.566 1140 W CB 0.316 29.698 29.460 -0.129 0.000 1.068 1140 W HN 1.292 nan 8.180 nan 0.000 0.546 1141 A N 1.235 124.181 122.820 0.209 0.000 2.860 1141 A HA -0.254 4.057 4.320 -0.014 0.000 0.267 1141 A C 0.067 177.782 177.584 0.217 0.000 1.421 1141 A CA 1.517 53.669 52.037 0.190 0.000 0.831 1141 A CB -2.696 16.406 19.000 0.170 0.000 1.041 1141 A HN 0.554 nan 8.150 nan 0.000 0.623 1142 I N -3.131 117.557 120.570 0.196 0.000 2.740 1142 I HA 0.895 5.057 4.170 -0.014 0.000 0.303 1142 I C 0.040 176.159 176.117 0.002 0.000 1.044 1142 I CA -0.224 61.093 61.300 0.030 0.000 1.064 1142 I CB 2.552 40.504 38.000 -0.081 0.000 1.249 1142 I HN 0.500 nan 8.210 nan 0.000 0.433 1143 T N 2.609 117.113 114.554 -0.083 0.000 2.848 1143 T HA 0.693 5.034 4.350 -0.014 0.000 0.285 1143 T C -0.590 174.012 174.700 -0.164 0.000 0.995 1143 T CA -0.524 61.527 62.100 -0.082 0.000 0.970 1143 T CB 1.433 70.266 68.868 -0.057 0.000 0.976 1143 T HN 0.539 nan 8.240 nan 0.000 0.441 1144 I N 2.863 123.320 120.570 -0.188 0.000 2.354 1144 I HA 0.462 4.623 4.170 -0.014 0.000 0.292 1144 I C 0.041 175.938 176.117 -0.367 0.000 0.989 1144 I CA -0.860 60.239 61.300 -0.334 0.000 1.188 1144 I CB 1.569 39.376 38.000 -0.322 0.000 1.342 1144 I HN 0.535 nan 8.210 nan 0.000 0.457 1145 K N 3.962 124.078 120.400 -0.474 0.000 2.371 1145 K HA 0.541 4.853 4.320 -0.014 0.000 0.251 1145 K C -0.878 175.474 176.600 -0.414 0.000 0.934 1145 K CA -0.712 55.368 56.287 -0.345 0.000 0.798 1145 K CB 2.436 34.811 32.500 -0.210 0.000 1.204 1145 K HN 0.464 nan 8.250 nan 0.000 0.427 1146 S N 1.541 117.106 115.700 -0.225 0.000 2.596 1146 S HA 0.472 4.933 4.470 -0.014 0.000 0.318 1146 S C -1.204 173.380 174.600 -0.028 0.000 1.097 1146 S CA -0.374 57.770 58.200 -0.095 0.000 1.080 1146 S CB 0.757 63.954 63.200 -0.004 0.000 0.991 1146 S HN 0.507 nan 8.310 nan 0.000 0.471 1147 T N 3.605 118.164 114.554 0.008 0.000 2.886 1147 T HA 0.349 4.691 4.350 -0.014 0.000 0.292 1147 T C -0.891 173.840 174.700 0.053 0.000 1.012 1147 T CA -0.695 61.419 62.100 0.023 0.000 0.982 1147 T CB 1.627 70.501 68.868 0.010 0.000 1.018 1147 T HN 0.695 nan 8.240 nan 0.000 0.451 1148 E N 2.232 122.459 120.200 0.045 0.000 2.217 1148 E HA 0.131 4.472 4.350 -0.014 0.000 0.279 1148 E C -0.651 175.982 176.600 0.056 0.000 1.068 1148 E CA -0.081 56.347 56.400 0.046 0.000 0.882 1148 E CB 0.521 30.235 29.700 0.023 0.000 1.039 1148 E HN 0.514 nan 8.360 nan 0.000 0.418 1149 E N 5.055 125.293 120.200 0.064 0.000 2.182 1149 E HA 0.291 4.632 4.350 -0.014 0.000 0.258 1149 E C -0.697 175.946 176.600 0.073 0.000 0.879 1149 E CA -0.459 55.985 56.400 0.074 0.000 0.754 1149 E CB 1.416 31.156 29.700 0.067 0.000 1.162 1149 E HN 0.508 nan 8.360 nan 0.000 0.419 1150 I N 5.244 125.877 120.570 0.105 0.000 2.330 1150 I HA 0.268 4.430 4.170 -0.014 0.000 0.286 1150 I C -2.354 173.848 176.117 0.140 0.000 1.025 1150 I CA -2.258 59.103 61.300 0.103 0.000 1.197 1150 I CB 0.935 38.977 38.000 0.071 0.000 1.358 1150 I HN 0.142 nan 8.210 nan 0.000 0.467 1151 P HA 0.211 nan 4.420 nan 0.000 0.279 1151 P C -0.745 176.600 177.300 0.076 0.000 1.239 1151 P CA -0.372 62.761 63.100 0.056 0.000 0.789 1151 P CB 0.975 32.688 31.700 0.022 0.000 0.933 1152 L N 4.140 125.400 121.223 0.061 0.000 2.277 1152 L HA 0.373 4.705 4.340 -0.014 0.000 0.284 1152 L C -0.163 176.723 176.870 0.026 0.000 1.028 1152 L CA -0.745 54.140 54.840 0.076 0.000 0.835 1152 L CB 0.476 42.600 42.059 0.107 0.000 1.215 1152 L HN 0.165 nan 8.230 nan 0.000 0.425 1153 V N 1.830 121.757 119.914 0.022 0.000 3.093 1153 V HA 0.825 4.937 4.120 -0.014 0.000 0.320 1153 V C 0.397 176.495 176.094 0.005 0.000 1.093 1153 V CA -0.798 61.503 62.300 0.003 0.000 1.016 1153 V CB 1.482 33.301 31.823 -0.006 0.000 1.096 1153 V HN 0.720 nan 8.190 nan 0.000 0.452 1154 A N 0.843 123.661 122.820 -0.004 0.000 2.363 1154 A HA 0.759 5.070 4.320 -0.014 0.000 0.270 1154 A C 0.929 178.512 177.584 -0.002 0.000 1.121 1154 A CA 0.483 52.519 52.037 -0.002 0.000 0.800 1154 A CB -0.449 18.546 19.000 -0.008 0.000 1.052 1154 A HN 2.853 nan 8.150 nan 0.000 0.493 1158 K N 1.231 121.641 120.400 0.017 0.000 2.648 1158 K HA 0.462 4.773 4.320 -0.014 0.000 0.194 1158 K C 0.112 176.720 176.600 0.013 0.000 1.721 1158 K CA 0.594 56.886 56.287 0.009 0.000 1.183 1158 K CB 0.022 nan 32.500 nan 0.000 1.618 1158 K HN 0.718 nan 8.250 nan 0.000 0.595 1159 I N 3.943 124.533 120.570 0.034 0.000 2.337 1159 I HA 0.303 4.465 4.170 -0.014 0.000 0.291 1159 I C 0.796 176.971 176.117 0.095 0.000 1.046 1159 I CA -0.639 60.698 61.300 0.061 0.000 1.324 1159 I CB 0.304 38.369 38.000 0.108 0.000 1.409 1159 I HN 0.443 nan 8.210 nan 0.000 0.494 1160 S N 6.673 122.420 115.700 0.078 0.000 2.669 1160 S HA 0.498 4.959 4.470 -0.014 0.000 0.270 1160 S C -0.036 174.656 174.600 0.154 0.000 1.225 1160 S CA -0.856 57.391 58.200 0.079 0.000 0.991 1160 S CB 1.722 64.936 63.200 0.024 0.000 0.987 1160 S HN 0.492 nan 8.310 nan 0.000 0.552 1161 K N 1.588 122.031 120.400 0.071 0.000 2.118 1161 K HA 0.443 4.755 4.320 -0.014 0.000 0.264 1161 K C -2.217 174.337 176.600 -0.077 0.000 1.000 1161 K CA -1.894 54.377 56.287 -0.026 0.000 0.929 1161 K CB 0.390 32.849 32.500 -0.069 0.000 1.021 1161 K HN 0.558 nan 8.250 nan 0.000 0.463 1162 P HA 0.109 nan 4.420 nan 0.000 0.276 1162 P C -1.175 176.077 177.300 -0.080 0.000 1.244 1162 P CA -0.389 62.607 63.100 -0.173 0.000 0.801 1162 P CB 0.728 32.236 31.700 -0.320 0.000 1.006 1163 K N 1.818 122.211 120.400 -0.012 0.000 2.183 1163 K HA 0.406 4.717 4.320 -0.014 0.000 0.274 1163 K C 0.176 176.858 176.600 0.137 0.000 1.009 1163 K CA -0.833 55.477 56.287 0.039 0.000 0.888 1163 K CB 0.794 33.308 32.500 0.023 0.000 1.078 1163 K HN 0.394 nan 8.250 nan 0.000 0.459 1164 I N 3.092 123.719 120.570 0.094 0.000 2.395 1164 I HA 0.066 4.227 4.170 -0.014 0.000 0.289 1164 I C 1.538 177.694 176.117 0.065 0.000 1.023 1164 I CA 0.133 61.485 61.300 0.087 0.000 1.350 1164 I CB 0.838 38.859 38.000 0.036 0.000 1.409 1164 I HN 0.703 nan 8.210 nan 0.000 0.507 1165 T N 0.114 114.703 114.554 0.059 0.000 2.975 1165 T HA 0.305 4.646 4.350 -0.014 0.000 0.261 1165 T C 1.128 175.839 174.700 0.017 0.000 0.984 1165 T CA 0.445 62.571 62.100 0.043 0.000 0.911 1165 T CB 0.805 69.710 68.868 0.060 0.000 1.127 1165 T HN 0.892 nan 8.240 nan 0.000 0.514 1166 G N 1.589 110.386 108.800 -0.006 0.000 2.195 1166 G HA2 -0.301 3.650 3.960 -0.014 0.000 0.224 1166 G HA3 -0.301 3.650 3.960 -0.014 0.000 0.224 1166 G C 1.050 175.931 174.900 -0.032 0.000 0.990 1166 G CA 0.616 45.706 45.100 -0.016 0.000 0.639 1166 G HN 1.164 nan 8.290 nan 0.000 0.514 1167 S N -0.086 115.593 115.700 -0.036 0.000 2.593 1167 S HA 0.377 4.838 4.470 -0.014 0.000 0.217 1167 S C 0.515 175.057 174.600 -0.097 0.000 0.966 1167 S CA 0.654 58.830 58.200 -0.040 0.000 0.914 1167 S CB 0.426 63.624 63.200 -0.003 0.000 0.776 1167 S HN 0.506 nan 8.310 nan 0.000 0.523 1168 E N 2.138 122.231 120.200 -0.178 0.000 2.360 1168 E HA 0.372 4.714 4.350 -0.014 0.000 0.269 1168 E C -0.089 176.395 176.600 -0.193 0.000 1.022 1168 E CA -0.074 56.143 56.400 -0.305 0.000 0.887 1168 E CB 0.546 29.961 29.700 -0.475 0.000 0.990 1168 E HN 0.314 nan 8.360 nan 0.000 0.426 1169 R N 2.567 122.954 120.500 -0.189 0.000 2.540 1169 R HA 0.560 4.891 4.340 -0.014 0.000 0.287 1169 R C -0.797 175.403 176.300 -0.167 0.000 0.980 1169 R CA -0.533 55.490 56.100 -0.129 0.000 0.966 1169 R CB 0.717 30.961 30.300 -0.092 0.000 1.106 1169 R HN 0.547 nan 8.270 nan 0.000 0.480 1170 I N 3.657 124.129 120.570 -0.163 0.000 2.509 1170 I HA 0.385 4.547 4.170 -0.014 0.000 0.293 1170 I C -0.780 175.113 176.117 -0.373 0.000 1.020 1170 I CA -1.025 60.108 61.300 -0.280 0.000 1.088 1170 I CB 2.097 39.926 38.000 -0.285 0.000 1.267 1170 I HN 0.516 nan 8.210 nan 0.000 0.430 1171 M N 6.295 125.625 119.600 -0.450 0.000 2.395 1171 M HA 0.511 4.982 4.480 -0.014 0.000 0.307 1171 M C -1.834 174.163 176.300 -0.505 0.000 1.091 1171 M CA -0.395 54.685 55.300 -0.365 0.000 0.919 1171 M CB 1.543 34.046 32.600 -0.161 0.000 1.662 1171 M HN 0.291 nan 8.290 nan 0.000 0.440 1172 Y N 3.145 123.461 120.300 0.027 0.000 2.352 1172 Y HA 0.735 5.278 4.550 -0.012 0.000 0.339 1172 Y C -0.292 175.613 175.900 0.007 0.000 0.992 1172 Y CA -0.622 57.499 58.100 0.035 0.000 1.100 1172 Y CB 1.656 40.169 38.460 0.088 0.000 1.192 1172 Y HN 0.493 nan 8.280 nan 0.000 0.458 1173 R N 2.415 122.983 120.500 0.113 0.000 2.502 1173 R HA 0.246 4.577 4.340 -0.014 0.000 0.298 1173 R C -1.958 174.318 176.300 -0.041 0.000 1.018 1173 R CA -0.948 55.158 56.100 0.010 0.000 0.899 1173 R CB 1.655 31.912 30.300 -0.073 0.000 1.181 1173 R HN 0.670 nan 8.270 nan 0.000 0.444 1174 Y N 3.638 123.861 120.300 -0.129 0.000 2.367 1174 Y HA 0.319 4.863 4.550 -0.010 0.000 0.342 1174 Y C -0.698 175.036 175.900 -0.275 0.000 0.979 1174 Y CA -0.353 57.632 58.100 -0.190 0.000 1.161 1174 Y CB 0.816 39.208 38.460 -0.114 0.000 1.155 1174 Y HN 0.286 nan 8.280 nan 0.000 0.503 1175 K N 4.148 123.916 120.400 -1.054 0.000 2.270 1175 K HA 0.472 4.783 4.320 -0.014 0.000 0.255 1175 K C -0.998 175.095 176.600 -0.845 0.000 0.936 1175 K CA -0.922 54.825 56.287 -0.900 0.000 0.809 1175 K CB 1.863 33.712 32.500 -1.085 0.000 1.131 1175 K HN 0.493 nan 8.250 nan 0.000 0.427 1176 T N 2.767 117.052 114.554 -0.448 0.000 2.963 1176 T HA 0.240 4.581 4.350 -0.014 0.000 0.343 1176 T C -0.598 173.981 174.700 -0.202 0.000 1.146 1176 T CA -0.515 61.416 62.100 -0.280 0.000 1.016 1176 T CB 0.299 69.115 68.868 -0.087 0.000 1.046 1176 T HN 0.370 nan 8.240 nan 0.000 0.496 1177 R N 2.760 123.129 120.500 -0.219 0.000 2.514 1177 R HA 0.508 4.840 4.340 -0.014 0.000 0.301 1177 R C -1.456 174.653 176.300 -0.317 0.000 0.962 1177 R CA -0.658 55.381 56.100 -0.101 0.000 0.882 1177 R CB 0.925 31.285 30.300 0.100 0.000 1.143 1177 R HN 0.490 nan 8.270 nan 0.000 0.452 1178 Y N 1.243 121.570 120.300 0.045 0.000 2.328 1178 Y HA 0.323 4.863 4.550 -0.017 0.000 0.337 1178 Y C -0.220 175.457 175.900 -0.371 0.000 0.966 1178 Y CA -0.482 57.505 58.100 -0.189 0.000 1.136 1178 Y CB 2.410 40.824 38.460 -0.077 0.000 1.170 1178 Y HN 0.433 nan 8.280 nan 0.000 0.470 1179 S N 4.364 119.802 115.700 -0.435 0.000 2.478 1179 S HA 0.595 5.057 4.470 -0.014 0.000 0.312 1179 S C -1.218 173.055 174.600 -0.545 0.000 1.094 1179 S CA -0.692 57.307 58.200 -0.334 0.000 1.081 1179 S CB 0.232 63.344 63.200 -0.146 0.000 1.007 1179 S HN 0.391 nan 8.310 nan 0.000 0.475 1180 F N 1.332 121.269 119.950 -0.021 0.000 2.427 1180 F HA 0.304 4.822 4.527 -0.015 0.000 0.348 1180 F C 0.815 176.603 175.800 -0.019 0.000 1.125 1180 F CA -0.752 57.237 58.000 -0.019 0.000 0.989 1180 F CB 1.355 40.317 39.000 -0.065 0.000 1.165 1180 F HN 0.286 nan 8.300 nan 0.000 0.442 1181 T N 5.165 119.803 114.554 0.140 0.000 3.176 1181 T HA 0.178 4.519 4.350 -0.014 0.000 0.301 1181 T C 1.847 176.617 174.700 0.118 0.000 1.115 1181 T CA -0.185 61.971 62.100 0.094 0.000 1.027 1181 T CB -0.327 68.573 68.868 0.053 0.000 1.063 1181 T HN 0.607 nan 8.240 nan 0.000 0.669 1182 I N 0.506 121.152 120.570 0.127 0.000 2.493 1182 I HA 0.038 4.199 4.170 -0.014 0.000 0.254 1182 I C 0.620 176.789 176.117 0.087 0.000 1.160 1182 I CA 0.398 61.775 61.300 0.130 0.000 1.445 1182 I CB -0.239 37.854 38.000 0.156 0.000 1.086 1182 I HN 0.500 nan 8.210 nan 0.000 0.433 1183 N N -0.313 118.428 118.700 0.068 0.000 3.378 1183 N HA 0.227 4.959 4.740 -0.014 0.000 0.294 1183 N C -0.365 175.170 175.510 0.042 0.000 1.544 1183 N CA -0.974 52.106 53.050 0.049 0.000 0.872 1183 N CB 0.430 38.943 38.487 0.042 0.000 1.670 1183 N HN -0.180 nan 8.380 nan 0.000 0.551 1184 K N -0.981 119.439 120.400 0.033 0.000 2.486 1184 K HA 0.026 4.337 4.320 -0.014 0.000 0.194 1184 K C 0.087 176.707 176.600 0.034 0.000 1.033 1184 K CA 1.219 57.524 56.287 0.029 0.000 1.004 1184 K CB -0.456 32.057 32.500 0.022 0.000 0.798 1184 K HN 0.645 nan 8.250 nan 0.000 0.495 1185 N N -1.645 117.076 118.700 0.035 0.000 2.159 1185 N HA 0.035 4.766 4.740 -0.014 0.000 0.217 1185 N C -0.546 174.984 175.510 0.034 0.000 1.223 1185 N CA -0.370 52.702 53.050 0.037 0.000 0.896 1185 N CB 1.051 39.554 38.487 0.026 0.000 1.064 1185 N HN -0.249 nan 8.380 nan 0.000 0.518 1186 S N -0.165 115.559 115.700 0.040 0.000 2.548 1186 S HA 0.445 4.906 4.470 -0.014 0.000 0.276 1186 S C -1.487 173.144 174.600 0.051 0.000 1.129 1186 S CA -0.855 57.370 58.200 0.043 0.000 0.931 1186 S CB 2.301 65.528 63.200 0.044 0.000 1.068 1186 S HN 0.299 nan 8.310 nan 0.000 0.480 1187 R N 2.701 123.231 120.500 0.049 0.000 2.480 1187 R HA 0.534 4.865 4.340 -0.014 0.000 0.306 1187 R C -1.287 175.037 176.300 0.040 0.000 0.958 1187 R CA -0.634 55.495 56.100 0.049 0.000 0.861 1187 R CB 0.596 30.921 30.300 0.040 0.000 1.171 1187 R HN 0.494 nan 8.270 nan 0.000 0.445 1188 I N 4.031 124.614 120.570 0.022 0.000 2.315 1188 I HA 0.232 4.393 4.170 -0.014 0.000 0.291 1188 I C -0.540 175.613 176.117 0.059 0.000 1.006 1188 I CA -0.393 60.880 61.300 -0.044 0.000 1.265 1188 I CB 1.431 39.196 38.000 -0.392 0.000 1.387 1188 I HN 0.540 nan 8.210 nan 0.000 0.475 1189 D N 7.770 128.214 120.400 0.074 0.000 2.256 1189 D HA 0.519 5.151 4.640 -0.014 0.000 0.240 1189 D C -0.085 176.318 176.300 0.173 0.000 1.062 1189 D CA -0.095 53.975 54.000 0.115 0.000 0.832 1189 D CB 2.290 43.150 40.800 0.101 0.000 1.135 1189 D HN 0.286 nan 8.370 nan 0.000 0.484 1190 I N 1.462 122.194 120.570 0.270 0.000 2.418 1190 I HA 0.297 4.458 4.170 -0.014 0.000 0.287 1190 I C -0.241 176.167 176.117 0.484 0.000 1.008 1190 I CA -0.538 60.990 61.300 0.380 0.000 1.104 1190 I CB 1.905 40.151 38.000 0.410 0.000 1.264 1190 I HN 0.019 nan 8.210 nan 0.000 0.438 1191 T N 2.969 117.763 114.554 0.400 0.000 2.861 1191 T HA 0.224 4.565 4.350 -0.014 0.000 0.287 1191 T C -0.805 173.955 174.700 0.100 0.000 1.003 1191 T CA -0.585 61.664 62.100 0.249 0.000 0.977 1191 T CB 2.219 71.130 68.868 0.073 0.000 0.996 1191 T HN 0.505 nan 8.240 nan 0.000 0.448 1192 D N 2.459 122.853 120.400 -0.010 0.000 2.317 1192 D HA 0.354 4.985 4.640 -0.014 0.000 0.234 1192 D C -0.954 175.199 176.300 -0.244 0.000 1.112 1192 D CA -0.289 53.559 54.000 -0.253 0.000 0.840 1192 D CB 1.273 42.027 40.800 -0.076 0.000 1.078 1192 D HN 0.287 nan 8.370 nan 0.000 0.486 1193 V N 4.390 124.113 119.914 -0.318 0.000 2.656 1193 V HA 0.428 4.539 4.120 -0.014 0.000 0.307 1193 V C -0.887 175.088 176.094 -0.199 0.000 1.051 1193 V CA -0.761 61.396 62.300 -0.238 0.000 0.893 1193 V CB 1.836 33.543 31.823 -0.193 0.000 0.999 1193 V HN 0.436 nan 8.190 nan 0.000 0.426 1194 K N 3.911 124.250 120.400 -0.103 0.000 2.339 1194 K HA 0.585 4.897 4.320 -0.014 0.000 0.264 1194 K C -0.880 175.713 176.600 -0.012 0.000 0.986 1194 K CA -0.176 56.085 56.287 -0.043 0.000 0.866 1194 K CB 1.791 34.310 32.500 0.033 0.000 1.103 1194 K HN 0.612 nan 8.250 nan 0.000 0.441 1195 S N 1.670 117.360 115.700 -0.017 0.000 2.500 1195 S HA 0.591 5.053 4.470 -0.014 0.000 0.301 1195 S C -1.325 173.301 174.600 0.044 0.000 1.092 1195 S CA -0.444 57.765 58.200 0.014 0.000 1.030 1195 S CB 1.382 64.573 63.200 -0.015 0.000 1.031 1195 S HN 0.530 nan 8.310 nan 0.000 0.483 1196 S N 3.399 119.159 115.700 0.099 0.000 2.543 1196 S HA 0.577 5.038 4.470 -0.014 0.000 0.274 1196 S C -2.662 172.070 174.600 0.220 0.000 1.149 1196 S CA -0.959 57.318 58.200 0.128 0.000 0.866 1196 S CB 1.908 65.178 63.200 0.116 0.000 1.111 1196 S HN 0.544 nan 8.310 nan 0.000 0.457 1197 P HA 0.269 nan 4.420 nan 0.000 0.255 1197 P C 0.001 177.506 177.300 0.343 0.000 1.248 1197 P CA 0.167 63.386 63.100 0.199 0.000 0.807 1197 P CB -0.420 31.337 31.700 0.095 0.000 1.150 1198 I N -3.501 117.238 120.570 0.282 0.000 2.466 1198 I HA 0.355 4.516 4.170 -0.014 0.000 0.289 1198 I C 1.468 177.606 176.117 0.035 0.000 1.026 1198 I CA -1.320 60.087 61.300 0.178 0.000 1.078 1198 I CB 1.885 39.966 38.000 0.135 0.000 1.249 1198 I HN -0.347 nan 8.210 nan 0.000 0.429 1199 I N 3.639 124.091 120.570 -0.197 0.000 2.286 1199 I HA -0.213 3.949 4.170 -0.014 0.000 0.248 1199 I C 2.086 178.170 176.117 -0.056 0.000 1.115 1199 I CA 1.607 62.715 61.300 -0.320 0.000 1.392 1199 I CB -0.388 37.337 38.000 -0.459 0.000 1.065 1199 I HN 0.878 nan 8.210 nan 0.000 0.418 1200 W N 3.402 124.608 121.300 -0.157 0.000 2.338 1200 W HA -0.209 4.449 4.660 -0.002 0.000 0.304 1200 W C 2.030 178.497 176.519 -0.086 0.000 1.212 1200 W CA 1.520 58.797 57.345 -0.112 0.000 1.264 1200 W CB -0.010 29.399 29.460 -0.086 0.000 1.142 1200 W HN 0.107 nan 8.180 nan 0.000 0.512 1201 K N 0.136 120.548 120.400 0.019 0.000 2.400 1201 K HA -0.105 4.206 4.320 -0.014 0.000 0.194 1201 K C 1.803 178.351 176.600 -0.087 0.000 1.033 1201 K CA 0.204 56.443 56.287 -0.080 0.000 1.021 1201 K CB -0.275 32.244 32.500 0.032 0.000 0.808 1201 K HN 0.038 nan 8.250 nan 0.000 0.505 1202 L N 1.220 122.405 121.223 -0.064 0.000 1.997 1202 L HA -0.247 4.084 4.340 -0.014 0.000 0.216 1202 L C 1.878 178.699 176.870 -0.081 0.000 1.074 1202 L CA 1.893 56.706 54.840 -0.045 0.000 0.763 1202 L CB -0.253 41.787 42.059 -0.033 0.000 0.890 1202 L HN 0.196 nan 8.230 nan 0.000 0.434 1203 M N -1.114 118.393 119.600 -0.154 0.000 2.557 1203 M HA -0.009 4.463 4.480 -0.014 0.000 0.259 1203 M C 1.763 177.978 176.300 -0.141 0.000 1.086 1203 M CA 1.435 56.628 55.300 -0.179 0.000 1.096 1203 M CB -1.524 30.923 32.600 -0.254 0.000 1.424 1203 M HN 0.602 nan 8.290 nan 0.000 0.488 1204 T N -3.850 110.619 114.554 -0.141 0.000 3.023 1204 T HA 0.222 4.563 4.350 -0.014 0.000 0.253 1204 T C 0.682 175.335 174.700 -0.077 0.000 1.038 1204 T CA -0.223 61.805 62.100 -0.120 0.000 0.962 1204 T CB 0.048 68.820 68.868 -0.159 0.000 1.018 1204 T HN 0.075 nan 8.240 nan 0.000 0.521 1205 V N 3.683 123.561 119.914 -0.061 0.000 2.715 1205 V HA 0.339 4.451 4.120 -0.014 0.000 0.299 1205 V C -2.359 173.709 176.094 -0.044 0.000 1.054 1205 V CA -2.162 60.114 62.300 -0.040 0.000 1.077 1205 V CB 1.030 32.839 31.823 -0.024 0.000 0.972 1205 V HN 0.212 nan 8.190 nan 0.000 0.484 1206 P HA 0.165 nan 4.420 nan 0.000 0.268 1206 P C -0.760 176.484 177.300 -0.094 0.000 1.205 1206 P CA 0.155 63.230 63.100 -0.043 0.000 0.771 1206 P CB 0.485 32.173 31.700 -0.020 0.000 0.858 1207 S N 2.501 118.118 115.700 -0.137 0.000 2.564 1207 S HA 0.206 4.668 4.470 -0.014 0.000 0.278 1207 S C 0.294 174.525 174.600 -0.614 0.000 1.333 1207 S CA -0.183 57.812 58.200 -0.342 0.000 1.048 1207 S CB -0.132 62.844 63.200 -0.374 0.000 0.900 1207 S HN 0.385 nan 8.310 nan 0.000 0.505 1208 N N 0.980 119.298 118.700 -0.637 0.000 2.443 1208 N HA 0.453 5.184 4.740 -0.014 0.000 0.293 1208 N C -1.520 173.446 175.510 -0.907 0.000 1.159 1208 N CA -0.356 52.341 53.050 -0.588 0.000 0.904 1208 N CB 0.846 39.192 38.487 -0.234 0.000 1.214 1208 N HN 0.471 nan 8.380 nan 0.000 0.513 1209 Y N -0.028 120.232 120.300 -0.068 0.000 2.326 1209 Y HA 0.345 4.884 4.550 -0.017 0.000 0.331 1209 Y C 0.220 176.145 175.900 0.041 0.000 0.962 1209 Y CA -0.700 57.339 58.100 -0.101 0.000 1.167 1209 Y CB 1.304 39.675 38.460 -0.148 0.000 1.148 1209 Y HN 0.263 nan 8.280 nan 0.000 0.463 1210 E N 3.034 123.328 120.200 0.157 0.000 2.202 1210 E HA 0.626 4.968 4.350 -0.014 0.000 0.272 1210 E C -1.556 175.185 176.600 0.236 0.000 0.951 1210 E CA -1.195 55.307 56.400 0.170 0.000 0.813 1210 E CB 2.446 32.202 29.700 0.094 0.000 1.151 1210 E HN 0.389 nan 8.360 nan 0.000 0.398 1211 L N 1.751 123.116 121.223 0.238 0.000 2.439 1211 L HA 0.421 4.752 4.340 -0.014 0.000 0.270 1211 L C -1.464 175.601 176.870 0.325 0.000 0.972 1211 L CA -0.062 54.915 54.840 0.229 0.000 0.836 1211 L CB 1.696 43.851 42.059 0.161 0.000 1.255 1211 L HN 0.552 nan 8.230 nan 0.000 0.404 1212 E N 3.819 124.173 120.200 0.256 0.000 2.383 1212 E HA 0.571 4.912 4.350 -0.014 0.000 0.275 1212 E C -1.740 175.000 176.600 0.235 0.000 0.918 1212 E CA -0.762 55.808 56.400 0.283 0.000 0.764 1212 E CB 2.993 32.785 29.700 0.153 0.000 1.252 1212 E HN 0.629 nan 8.360 nan 0.000 0.449 1213 L N 1.916 123.302 121.223 0.272 0.000 2.313 1213 L HA 0.461 4.793 4.340 -0.014 0.000 0.283 1213 L C -1.140 175.798 176.870 0.114 0.000 1.013 1213 L CA -0.365 54.588 54.840 0.189 0.000 0.816 1213 L CB 0.840 43.055 42.059 0.260 0.000 1.236 1213 L HN 0.431 nan 8.230 nan 0.000 0.419 1214 E N 6.165 126.412 120.200 0.079 0.000 2.187 1214 E HA 0.371 4.712 4.350 -0.014 0.000 0.268 1214 E C -0.989 175.631 176.600 0.034 0.000 0.896 1214 E CA -0.663 55.770 56.400 0.054 0.000 0.766 1214 E CB 2.641 32.370 29.700 0.048 0.000 1.142 1214 E HN 0.615 nan 8.360 nan 0.000 0.408 1215 L N 3.476 124.685 121.223 -0.023 0.000 2.397 1215 L HA 0.307 4.639 4.340 -0.014 0.000 0.271 1215 L C 1.550 178.442 176.870 0.037 0.000 1.148 1215 L CA -0.067 54.718 54.840 -0.093 0.000 0.825 1215 L CB 0.428 42.221 42.059 -0.444 0.000 1.117 1215 L HN 0.633 nan 8.230 nan 0.000 0.456 1216 I N -1.867 118.764 120.570 0.101 0.000 4.288 1216 I HA 0.338 4.499 4.170 -0.014 0.000 0.331 1216 I C 0.163 176.383 176.117 0.172 0.000 1.322 1216 I CA 0.016 61.403 61.300 0.144 0.000 1.149 1216 I CB 0.498 38.545 38.000 0.078 0.000 1.112 1216 I HN 0.490 nan 8.210 nan 0.000 0.403 1217 N N 2.390 121.201 118.700 0.185 0.000 2.610 1217 N HA 0.280 5.011 4.740 -0.014 0.000 0.264 1217 N C -1.369 174.262 175.510 0.201 0.000 1.348 1217 N CA -0.622 52.512 53.050 0.141 0.000 0.819 1217 N CB 2.288 40.812 38.487 0.061 0.000 1.521 1217 N HN 0.158 nan 8.380 nan 0.000 0.497 1218 K N 0.961 121.420 120.400 0.099 0.000 2.401 1218 K HA 0.441 4.752 4.320 -0.014 0.000 0.278 1218 K C -0.009 176.611 176.600 0.033 0.000 1.018 1218 K CA 0.008 56.343 56.287 0.081 0.000 0.981 1218 K CB 0.246 32.731 32.500 -0.025 0.000 0.933 1218 K HN 0.590 nan 8.250 nan 0.000 0.477 1219 I N -1.673 118.896 120.570 -0.001 0.000 3.095 1219 I HA 0.427 4.588 4.170 -0.014 0.000 0.310 1219 I C -1.330 174.740 176.117 -0.078 0.000 1.196 1219 I CA -1.347 59.925 61.300 -0.046 0.000 0.985 1219 I CB 2.169 40.128 38.000 -0.068 0.000 1.250 1219 I HN 0.767 nan 8.210 nan 0.000 0.446 1220 D N 2.043 122.407 120.400 -0.059 0.000 2.432 1220 D HA 0.269 4.901 4.640 -0.014 0.000 0.258 1220 D C 0.771 177.026 176.300 -0.076 0.000 1.146 1220 D CA -0.627 53.334 54.000 -0.065 0.000 1.015 1220 D CB 1.767 42.551 40.800 -0.026 0.000 1.107 1220 D HN 0.753 nan 8.370 nan 0.000 0.529 1221 I N -0.030 120.487 120.570 -0.088 0.000 2.614 1221 I HA -0.227 3.935 4.170 -0.014 0.000 0.258 1221 I C 1.017 177.168 176.117 0.057 0.000 1.189 1221 I CA 0.757 62.019 61.300 -0.063 0.000 1.462 1221 I CB -0.126 37.737 38.000 -0.228 0.000 1.092 1221 I HN 0.266 nan 8.210 nan 0.000 0.442 1222 N N 0.316 119.051 118.700 0.057 0.000 2.142 1222 N HA -0.138 4.593 4.740 -0.014 0.000 0.186 1222 N C 1.724 177.261 175.510 0.045 0.000 1.023 1222 N CA 1.913 55.009 53.050 0.076 0.000 0.852 1222 N CB -0.708 37.819 38.487 0.066 0.000 0.998 1222 N HN 0.302 nan 8.380 nan 0.000 0.424 1223 T N 1.937 116.504 114.554 0.022 0.000 2.746 1223 T HA -0.076 4.266 4.350 -0.014 0.000 0.267 1223 T C 1.991 176.700 174.700 0.014 0.000 1.039 1223 T CA 0.506 62.613 62.100 0.011 0.000 1.142 1223 T CB -0.335 68.530 68.868 -0.004 0.000 0.866 1223 T HN 0.069 nan 8.240 nan 0.000 0.444 1224 L N 1.528 122.758 121.223 0.012 0.000 2.012 1224 L HA -0.077 4.254 4.340 -0.014 0.000 0.210 1224 L C 2.486 179.407 176.870 0.086 0.000 1.073 1224 L CA 2.030 56.896 54.840 0.044 0.000 0.748 1224 L CB -0.653 41.432 42.059 0.045 0.000 0.891 1224 L HN 0.318 nan 8.230 nan 0.000 0.431 1225 E N -1.152 119.108 120.200 0.100 0.000 2.077 1225 E HA -0.215 4.126 4.350 -0.014 0.000 0.193 1225 E C 2.051 178.632 176.600 -0.032 0.000 0.989 1225 E CA 1.485 57.887 56.400 0.003 0.000 0.800 1225 E CB -0.107 29.580 29.700 -0.021 0.000 0.746 1225 E HN 0.580 nan 8.360 nan 0.000 0.452 1226 S N 0.617 116.317 115.700 0.000 0.000 2.368 1226 S HA -0.129 4.333 4.470 -0.014 0.000 0.225 1226 S C 1.704 176.306 174.600 0.002 0.000 1.030 1226 S CA 1.034 59.234 58.200 0.001 0.000 0.999 1226 S CB -0.191 63.016 63.200 0.011 0.000 0.844 1226 S HN 0.305 nan 8.310 nan 0.000 0.459 1227 E N 1.297 121.504 120.200 0.011 0.000 2.077 1227 E HA -0.047 4.295 4.350 -0.014 0.000 0.193 1227 E C 2.107 178.703 176.600 -0.006 0.000 0.989 1227 E CA 0.705 57.116 56.400 0.018 0.000 0.800 1227 E CB -0.402 29.320 29.700 0.036 0.000 0.746 1227 E HN 0.470 nan 8.360 nan 0.000 0.452 1228 L N 0.369 121.575 121.223 -0.029 0.000 2.056 1228 L HA -0.128 4.203 4.340 -0.014 0.000 0.207 1228 L C 2.604 179.318 176.870 -0.260 0.000 1.078 1228 L CA 0.692 55.436 54.840 -0.160 0.000 0.749 1228 L CB -0.446 41.526 42.059 -0.146 0.000 0.901 1228 L HN 0.102 nan 8.230 nan 0.000 0.433 1229 L N -0.202 120.997 121.223 -0.039 0.000 2.083 1229 L HA -0.235 4.097 4.340 -0.014 0.000 0.209 1229 L C 2.481 179.391 176.870 0.068 0.000 1.083 1229 L CA 1.181 56.083 54.840 0.104 0.000 0.752 1229 L CB -0.670 41.419 42.059 0.050 0.000 0.899 1229 L HN 0.446 nan 8.230 nan 0.000 0.433 1230 N N 0.218 118.917 118.700 -0.003 0.000 2.188 1230 N HA -0.138 4.593 4.740 -0.014 0.000 0.184 1230 N C 1.759 177.234 175.510 -0.058 0.000 1.018 1230 N CA 1.345 54.387 53.050 -0.014 0.000 0.858 1230 N CB 0.256 38.741 38.487 -0.003 0.000 0.989 1230 N HN 0.119 nan 8.380 nan 0.000 0.426 1231 V N 0.789 120.625 119.914 -0.131 0.000 2.453 1231 V HA -0.143 3.968 4.120 -0.014 0.000 0.247 1231 V C 1.917 177.887 176.094 -0.207 0.000 1.048 1231 V CA 1.125 63.268 62.300 -0.262 0.000 1.049 1231 V CB -0.777 30.691 31.823 -0.590 0.000 0.672 1231 V HN 0.153 nan 8.190 nan 0.000 0.457 1232 F N -0.418 119.554 119.950 0.037 0.000 2.216 1232 F HA -0.123 4.395 4.527 -0.015 0.000 0.300 1232 F C 2.390 178.216 175.800 0.043 0.000 1.085 1232 F CA 1.226 59.294 58.000 0.113 0.000 1.326 1232 F CB -0.750 38.384 39.000 0.223 0.000 1.027 1232 F HN 0.095 nan 8.300 nan 0.000 0.497 1233 M N -0.887 118.813 119.600 0.166 0.000 2.175 1233 M HA -0.165 4.306 4.480 -0.014 0.000 0.264 1233 M C 2.208 178.471 176.300 -0.063 0.000 1.063 1233 M CA 1.555 56.886 55.300 0.052 0.000 1.119 1233 M CB -0.521 32.086 32.600 0.011 0.000 1.377 1233 M HN 0.118 nan 8.290 nan 0.000 0.415 1234 I N -0.027 120.454 120.570 -0.148 0.000 2.353 1234 I HA -0.245 3.916 4.170 -0.014 0.000 0.248 1234 I C 2.165 178.170 176.117 -0.186 0.000 1.119 1234 I CA 0.999 62.114 61.300 -0.308 0.000 1.417 1234 I CB -0.199 37.525 38.000 -0.459 0.000 1.078 1234 I HN 0.215 nan 8.210 nan 0.000 0.421 1235 I N 0.231 120.759 120.570 -0.071 0.000 2.202 1235 I HA -0.281 3.881 4.170 -0.014 0.000 0.242 1235 I C 2.300 178.428 176.117 0.019 0.000 1.091 1235 I CA 1.454 62.754 61.300 0.001 0.000 1.368 1235 I CB -0.311 37.755 38.000 0.111 0.000 1.058 1235 I HN 0.261 nan 8.210 nan 0.000 0.410 1236 Q N 0.164 119.990 119.800 0.045 0.000 2.435 1236 Q HA -0.084 4.247 4.340 -0.014 0.000 0.207 1236 Q C 0.831 176.823 176.000 -0.013 0.000 0.956 1236 Q CA 0.254 56.075 55.803 0.031 0.000 0.917 1236 Q CB 0.002 28.775 28.738 0.058 0.000 0.997 1236 Q HN 0.459 nan 8.270 nan 0.000 0.497 1237 D N 0.000 120.368 120.400 -0.053 0.000 6.856 1237 D HA 0.000 4.631 4.640 -0.014 0.000 0.175 1237 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 1237 D CB 0.000 40.713 40.800 -0.146 0.000 0.688 1237 D HN 0.000 nan 8.370 nan 0.000 0.683