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 2igq_1_A DATA FIRST_RESID 976 DATA SEQUENCE ERIVSRDIAR GYERIPIPCV NAVDSEPCPS NYKYVSQNCV TSPMNIDRNI DATA SEQUENCE THLQYCVCID DCSSSNCMCG QLSMRCWYDK DGRLLPEFNM AEPPLIFECN DATA SEQUENCE HACSCWRNCR NRVVQNGLRA RLQLYRTRDM GWGVRSLQDI PPGTFVCEYV DATA SEQUENCE GELISDSEAD VREEDSYLFD LXXXXXXVYC IDARFYGNVS RFINHHCEPN DATA SEQUENCE LVPVRVFMAH QDLRFPRIAF FSTRLIEAGE QLGFDYGERF WDIKGXXXSC DATA SEQUENCE RCGSPKCRHS 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 976 E HA 0.000 nan 4.350 nan 0.000 0.291 976 E C 0.000 176.624 176.600 0.040 0.000 1.382 976 E CA 0.000 56.422 56.400 0.036 0.000 0.976 976 E CB 0.000 29.719 29.700 0.032 0.000 0.812 977 R N 3.876 124.407 120.500 0.050 0.000 2.438 977 R HA 0.405 4.745 4.340 0.000 0.000 0.287 977 R C 0.190 176.526 176.300 0.060 0.000 1.077 977 R CA -0.375 55.755 56.100 0.050 0.000 1.034 977 R CB 0.609 30.940 30.300 0.052 0.000 0.993 977 R HN 0.271 nan 8.270 nan 0.000 0.459 978 I N 3.699 124.294 120.570 0.042 0.000 2.347 978 I HA -0.044 4.126 4.170 0.000 0.000 0.294 978 I C 1.469 177.606 176.117 0.034 0.000 1.090 978 I CA -0.338 60.984 61.300 0.036 0.000 1.314 978 I CB 1.394 39.405 38.000 0.019 0.000 1.423 978 I HN 0.634 nan 8.210 nan 0.000 0.503 979 V N 1.698 121.636 119.914 0.041 0.000 3.590 979 V HA 0.239 4.359 4.120 0.000 0.000 0.265 979 V C 0.632 176.720 176.094 -0.009 0.000 1.239 979 V CA 0.277 62.595 62.300 0.031 0.000 1.117 979 V CB 0.408 32.273 31.823 0.071 0.000 0.818 979 V HN 0.641 nan 8.190 nan 0.000 0.451 980 S N -0.677 115.008 115.700 -0.025 0.000 2.543 980 S HA 0.549 5.019 4.470 0.000 0.000 0.271 980 S C 0.234 174.811 174.600 -0.038 0.000 1.148 980 S CA -0.672 57.501 58.200 -0.044 0.000 0.914 980 S CB 2.061 65.215 63.200 -0.077 0.000 1.096 980 S HN 0.338 nan 8.310 nan 0.000 0.471 981 R N 1.543 122.022 120.500 -0.036 0.000 2.193 981 R HA 0.221 4.561 4.340 0.000 0.000 0.213 981 R C -0.489 175.783 176.300 -0.047 0.000 1.055 981 R CA 0.732 56.812 56.100 -0.033 0.000 0.995 981 R CB 0.179 30.462 30.300 -0.029 0.000 0.893 981 R HN 0.561 nan 8.270 nan 0.000 0.459 982 D N -0.797 119.563 120.400 -0.066 0.000 2.300 982 D HA 0.003 4.643 4.640 0.000 0.000 0.218 982 D C 0.548 176.768 176.300 -0.133 0.000 1.326 982 D CA -0.324 53.620 54.000 -0.094 0.000 0.942 982 D CB 0.590 41.339 40.800 -0.086 0.000 1.495 982 D HN 0.063 nan 8.370 nan 0.000 0.545 983 I N 0.644 121.121 120.570 -0.155 0.000 2.700 983 I HA 0.029 4.199 4.170 0.000 0.000 0.261 983 I C 1.390 177.245 176.117 -0.437 0.000 1.219 983 I CA 1.190 62.386 61.300 -0.173 0.000 1.463 983 I CB 0.065 38.041 38.000 -0.040 0.000 1.092 983 I HN 0.238 nan 8.210 nan 0.000 0.452 984 A N 1.110 123.564 122.820 -0.610 0.000 2.195 984 A HA 0.187 4.507 4.320 0.000 0.000 0.210 984 A C 1.439 178.879 177.584 -0.240 0.000 1.165 984 A CA -0.059 51.421 52.037 -0.928 0.000 0.806 984 A CB -0.300 18.273 19.000 -0.711 0.000 0.847 984 A HN 0.540 nan 8.150 nan 0.000 0.482 985 R N -1.952 118.469 120.500 -0.131 0.000 3.336 985 R HA -0.207 4.133 4.340 0.000 0.000 0.260 985 R C 0.963 177.281 176.300 0.030 0.000 1.032 985 R CA 0.435 56.532 56.100 -0.006 0.000 0.693 985 R CB -2.479 27.857 30.300 0.059 0.000 1.134 985 R HN 1.548 nan 8.270 nan 0.000 0.433 986 G N -1.501 107.279 108.800 -0.033 0.000 2.162 986 G HA2 -0.400 3.560 3.960 0.000 0.000 0.260 986 G HA3 -0.400 3.560 3.960 0.000 0.000 0.260 986 G C 0.355 175.190 174.900 -0.108 0.000 0.976 986 G CA 0.584 45.636 45.100 -0.080 0.000 0.655 986 G HN 0.507 nan 8.290 nan 0.000 0.533 987 Y N 0.982 121.253 120.300 -0.049 0.000 2.544 987 Y HA 0.236 4.786 4.550 -0.000 0.000 0.286 987 Y C 1.656 177.576 175.900 0.034 0.000 1.141 987 Y CA 1.083 59.190 58.100 0.012 0.000 1.299 987 Y CB 0.381 38.886 38.460 0.075 0.000 1.030 987 Y HN 0.289 nan 8.280 nan 0.000 0.543 988 E N -0.419 119.853 120.200 0.120 0.000 2.243 988 E HA 0.207 4.557 4.350 0.000 0.000 0.260 988 E C 0.744 177.367 176.600 0.037 0.000 0.985 988 E CA -0.585 55.871 56.400 0.094 0.000 0.858 988 E CB 0.901 30.652 29.700 0.085 0.000 1.210 988 E HN 0.079 nan 8.360 nan 0.000 0.411 989 R N 0.435 120.957 120.500 0.037 0.000 2.148 989 R HA -0.078 4.262 4.340 0.000 0.000 0.227 989 R C 0.666 176.968 176.300 0.003 0.000 1.103 989 R CA 1.077 57.187 56.100 0.017 0.000 0.983 989 R CB -0.149 30.167 30.300 0.026 0.000 0.874 989 R HN 0.434 nan 8.270 nan 0.000 0.451 990 I N -1.952 118.620 120.570 0.003 0.000 2.846 990 I HA 0.550 4.720 4.170 0.000 0.000 0.307 990 I C -2.665 173.442 176.117 -0.017 0.000 1.053 990 I CA -3.485 57.811 61.300 -0.007 0.000 1.050 990 I CB 1.694 39.691 38.000 -0.005 0.000 1.239 990 I HN -0.166 nan 8.210 nan 0.000 0.439 991 P HA 0.381 nan 4.420 nan 0.000 0.277 991 P C -0.769 176.510 177.300 -0.034 0.000 1.240 991 P CA -0.000 63.076 63.100 -0.040 0.000 0.798 991 P CB 1.096 32.772 31.700 -0.038 0.000 0.979 992 I N 2.982 123.520 120.570 -0.052 0.000 2.460 992 I HA 0.251 4.421 4.170 0.000 0.000 0.277 992 I C -2.321 173.770 176.117 -0.042 0.000 1.057 992 I CA -2.617 58.664 61.300 -0.032 0.000 1.179 992 I CB 1.442 39.434 38.000 -0.013 0.000 1.329 992 I HN 0.069 nan 8.210 nan 0.000 0.478 993 P HA 0.025 nan 4.420 nan 0.000 0.272 993 P C -0.642 176.642 177.300 -0.026 0.000 1.230 993 P CA -0.381 62.703 63.100 -0.027 0.000 0.788 993 P CB 0.790 32.484 31.700 -0.009 0.000 0.949 994 C N 3.783 123.057 119.300 -0.043 0.000 2.319 994 C HA 0.685 5.145 4.460 0.000 0.000 0.323 994 C C -0.165 174.850 174.990 0.043 0.000 1.277 994 C CA -0.320 58.667 59.018 -0.052 0.000 1.517 994 C CB -0.772 26.840 27.740 -0.214 0.000 2.206 994 C HN 0.505 nan 8.230 nan 0.000 0.486 995 V N 4.437 124.437 119.914 0.144 0.000 3.019 995 V HA 0.759 4.879 4.120 0.000 0.000 0.317 995 V C -0.836 175.432 176.094 0.290 0.000 1.094 995 V CA -0.487 61.916 62.300 0.172 0.000 1.000 995 V CB 2.062 33.961 31.823 0.127 0.000 1.060 995 V HN 0.874 nan 8.190 nan 0.000 0.443 996 N N 1.560 120.386 118.700 0.210 0.000 2.571 996 N HA 0.625 5.365 4.740 0.000 0.000 0.286 996 N C -0.243 175.319 175.510 0.087 0.000 1.138 996 N CA 0.277 53.428 53.050 0.168 0.000 0.859 996 N CB 1.965 40.568 38.487 0.193 0.000 1.414 996 N HN 1.131 nan 8.380 nan 0.000 0.529 997 A N 2.394 125.255 122.820 0.069 0.000 2.465 997 A HA 0.344 4.664 4.320 0.000 0.000 0.255 997 A C 0.723 178.314 177.584 0.012 0.000 1.274 997 A CA 0.047 52.110 52.037 0.042 0.000 0.920 997 A CB 0.272 19.302 19.000 0.051 0.000 1.033 997 A HN 0.402 nan 8.150 nan 0.000 0.516 998 V N -0.139 119.762 119.914 -0.021 0.000 2.996 998 V HA 0.167 4.287 4.120 0.000 0.000 0.235 998 V C 0.546 176.605 176.094 -0.060 0.000 1.205 998 V CA 1.329 63.598 62.300 -0.051 0.000 1.225 998 V CB 0.544 32.308 31.823 -0.097 0.000 0.995 998 V HN 0.774 nan 8.190 nan 0.000 0.484 999 D N -1.762 118.593 120.400 -0.075 0.000 3.158 999 D HA 0.209 4.849 4.640 0.000 0.000 0.314 999 D C 0.351 176.637 176.300 -0.025 0.000 1.308 999 D CA 0.495 54.461 54.000 -0.057 0.000 1.001 999 D CB 0.794 41.542 40.800 -0.085 0.000 1.389 999 D HN 0.004 nan 8.370 nan 0.000 0.595 1000 S N -1.816 113.879 115.700 -0.009 0.000 2.602 1000 S HA 0.173 4.643 4.470 0.000 0.000 0.240 1000 S C -0.196 174.438 174.600 0.056 0.000 0.992 1000 S CA -0.626 57.590 58.200 0.026 0.000 0.971 1000 S CB -0.363 62.850 63.200 0.022 0.000 0.855 1000 S HN 0.346 nan 8.310 nan 0.000 0.481 1001 E N 4.291 124.526 120.200 0.057 0.000 2.366 1001 E HA 0.243 4.593 4.350 0.000 0.000 0.266 1001 E C -2.173 174.592 176.600 0.275 0.000 1.015 1001 E CA -1.431 55.060 56.400 0.152 0.000 0.906 1001 E CB 0.675 30.447 29.700 0.120 0.000 0.979 1001 E HN 0.418 nan 8.360 nan 0.000 0.443 1002 P HA 0.039 nan 4.420 nan 0.000 0.277 1002 P C 0.152 177.568 177.300 0.192 0.000 1.271 1002 P CA -0.646 62.567 63.100 0.190 0.000 0.795 1002 P CB 0.664 32.428 31.700 0.106 0.000 1.101 1003 C N 1.927 121.233 119.300 0.009 0.000 2.465 1003 C HA 0.083 4.543 4.460 0.000 0.000 0.402 1003 C C -1.878 172.995 174.990 -0.195 0.000 1.448 1003 C CA -0.725 58.147 59.018 -0.243 0.000 1.589 1003 C CB -1.702 25.932 27.740 -0.177 0.000 2.535 1003 C HN 0.387 nan 8.230 nan 0.000 0.600 1004 P HA 0.116 nan 4.420 nan 0.000 0.264 1004 P C 0.005 177.378 177.300 0.122 0.000 1.193 1004 P CA 0.571 63.630 63.100 -0.068 0.000 0.763 1004 P CB 0.643 32.261 31.700 -0.137 0.000 0.810 1005 S N 0.416 116.189 115.700 0.122 0.000 2.960 1005 S HA 0.024 4.494 4.470 0.000 0.000 0.256 1005 S C 0.674 175.289 174.600 0.025 0.000 1.017 1005 S CA -0.500 57.716 58.200 0.026 0.000 1.144 1005 S CB -0.758 62.433 63.200 -0.014 0.000 1.109 1005 S HN 0.403 nan 8.310 nan 0.000 0.638 1006 N N 1.794 120.571 118.700 0.128 0.000 2.362 1006 N HA 0.143 4.883 4.740 0.000 0.000 0.211 1006 N C -0.118 175.442 175.510 0.083 0.000 1.170 1006 N CA -0.410 52.688 53.050 0.080 0.000 0.828 1006 N CB -0.764 37.765 38.487 0.070 0.000 1.034 1006 N HN 0.822 nan 8.380 nan 0.000 0.475 1007 Y N -2.782 117.450 120.300 -0.114 0.000 2.625 1007 Y HA 0.669 5.219 4.550 -0.000 0.000 0.338 1007 Y C -0.990 174.835 175.900 -0.126 0.000 1.123 1007 Y CA -1.735 56.250 58.100 -0.191 0.000 1.046 1007 Y CB 0.842 39.133 38.460 -0.282 0.000 1.299 1007 Y HN -0.223 nan 8.280 nan 0.000 0.464 1008 K N 2.002 122.194 120.400 -0.346 0.000 2.240 1008 K HA 0.284 4.604 4.320 0.000 0.000 0.271 1008 K C -1.814 174.703 176.600 -0.138 0.000 1.018 1008 K CA -0.776 55.340 56.287 -0.286 0.000 0.874 1008 K CB 0.134 32.595 32.500 -0.066 0.000 1.098 1008 K HN 0.753 nan 8.250 nan 0.000 0.458 1009 Y N 4.860 124.966 120.300 -0.322 0.000 2.650 1009 Y HA 0.204 4.754 4.550 -0.000 0.000 0.331 1009 Y C -0.194 175.653 175.900 -0.088 0.000 1.165 1009 Y CA 0.287 58.365 58.100 -0.036 0.000 1.473 1009 Y CB 0.399 38.846 38.460 -0.021 0.000 1.224 1009 Y HN 0.340 nan 8.280 nan 0.000 0.533 1010 V N 2.692 122.486 119.914 -0.200 0.000 2.588 1010 V HA 0.360 4.480 4.120 0.000 0.000 0.304 1010 V C 0.308 176.261 176.094 -0.236 0.000 1.042 1010 V CA -0.125 62.072 62.300 -0.171 0.000 0.877 1010 V CB 1.398 33.155 31.823 -0.110 0.000 0.996 1010 V HN 0.808 nan 8.190 nan 0.000 0.425 1011 S N 2.533 118.205 115.700 -0.045 0.000 2.496 1011 S HA 0.175 4.645 4.470 0.000 0.000 0.224 1011 S C 0.522 175.124 174.600 0.004 0.000 0.996 1011 S CA 0.157 58.405 58.200 0.079 0.000 0.927 1011 S CB -0.339 63.010 63.200 0.249 0.000 0.774 1011 S HN 0.895 nan 8.310 nan 0.000 0.524 1012 Q N 0.630 120.406 119.800 -0.040 0.000 2.423 1012 Q HA 0.406 4.746 4.340 0.000 0.000 0.278 1012 Q C -1.249 174.708 176.000 -0.071 0.000 1.097 1012 Q CA -0.767 55.012 55.803 -0.039 0.000 0.809 1012 Q CB 1.347 30.077 28.738 -0.014 0.000 1.391 1012 Q HN 0.314 nan 8.270 nan 0.000 0.428 1013 N N 0.323 118.985 118.700 -0.064 0.000 2.345 1013 N HA 0.112 4.852 4.740 0.000 0.000 0.243 1013 N C -0.473 174.982 175.510 -0.092 0.000 1.246 1013 N CA 0.276 53.285 53.050 -0.067 0.000 0.863 1013 N CB 0.360 38.819 38.487 -0.046 0.000 1.096 1013 N HN 0.565 nan 8.380 nan 0.000 0.446 1014 C N -0.340 118.892 119.300 -0.113 0.000 3.044 1014 C HA 0.864 5.324 4.460 0.000 0.000 0.315 1014 C C -0.146 174.747 174.990 -0.161 0.000 1.320 1014 C CA -0.951 57.964 59.018 -0.171 0.000 1.582 1014 C CB 0.333 27.905 27.740 -0.279 0.000 2.039 1014 C HN 0.545 nan 8.230 nan 0.000 0.466 1015 V N -1.287 118.520 119.914 -0.178 0.000 3.046 1015 V HA 0.843 4.963 4.120 0.000 0.000 0.316 1015 V C 0.006 176.005 176.094 -0.157 0.000 1.104 1015 V CA 0.075 62.292 62.300 -0.137 0.000 1.006 1015 V CB 1.157 32.908 31.823 -0.120 0.000 1.058 1015 V HN 1.121 nan 8.190 nan 0.000 0.440 1016 T N 0.799 115.297 114.554 -0.093 0.000 3.422 1016 T HA 0.279 4.629 4.350 0.000 0.000 0.192 1016 T C 0.956 175.630 174.700 -0.044 0.000 0.857 1016 T CA 0.798 62.852 62.100 -0.076 0.000 1.400 1016 T CB 0.174 69.022 68.868 -0.033 0.000 1.864 1016 T HN 1.342 nan 8.240 nan 0.000 0.415 1017 S N 3.728 119.421 115.700 -0.011 0.000 2.568 1017 S HA 0.256 4.726 4.470 0.000 0.000 0.282 1017 S C -2.521 172.076 174.600 -0.006 0.000 1.338 1017 S CA -1.047 57.152 58.200 -0.000 0.000 1.045 1017 S CB 0.206 63.420 63.200 0.023 0.000 0.873 1017 S HN 0.313 nan 8.310 nan 0.000 0.516 1018 P HA 0.143 nan 4.420 nan 0.000 0.268 1018 P C -0.878 176.412 177.300 -0.017 0.000 1.204 1018 P CA -0.008 63.075 63.100 -0.028 0.000 0.768 1018 P CB 0.289 31.977 31.700 -0.021 0.000 0.842 1019 M N 3.273 122.821 119.600 -0.086 0.000 2.078 1019 M HA 0.132 4.612 4.480 0.000 0.000 0.320 1019 M C 0.762 176.944 176.300 -0.198 0.000 0.969 1019 M CA -0.602 54.614 55.300 -0.140 0.000 0.929 1019 M CB 1.147 33.549 32.600 -0.330 0.000 1.504 1019 M HN 0.286 nan 8.290 nan 0.000 0.419 1020 N N 4.050 122.706 118.700 -0.073 0.000 3.115 1020 N HA 0.074 4.814 4.740 0.000 0.000 0.305 1020 N C -0.247 175.226 175.510 -0.062 0.000 1.305 1020 N CA 0.040 53.063 53.050 -0.046 0.000 1.154 1020 N CB -0.693 37.813 38.487 0.032 0.000 1.454 1020 N HN 0.684 nan 8.380 nan 0.000 0.551 1021 I N 0.158 120.574 120.570 -0.257 0.000 2.821 1021 I HA -0.158 4.012 4.170 0.000 0.000 0.294 1021 I C 0.769 176.811 176.117 -0.125 0.000 1.210 1021 I CA 0.270 61.396 61.300 -0.291 0.000 1.430 1021 I CB 0.057 37.687 38.000 -0.616 0.000 1.356 1021 I HN 0.150 nan 8.210 nan 0.000 0.563 1022 D N 7.133 127.519 120.400 -0.024 0.000 2.349 1022 D HA 0.039 4.679 4.640 0.000 0.000 0.266 1022 D C 0.670 176.983 176.300 0.023 0.000 1.293 1022 D CA 0.290 54.311 54.000 0.034 0.000 0.926 1022 D CB 0.445 41.334 40.800 0.147 0.000 1.090 1022 D HN 0.398 nan 8.370 nan 0.000 0.502 1023 R N 2.606 123.099 120.500 -0.011 0.000 2.509 1023 R HA 0.081 4.421 4.340 0.000 0.000 0.300 1023 R C 0.405 176.701 176.300 -0.007 0.000 0.985 1023 R CA -0.563 55.551 56.100 0.024 0.000 1.092 1023 R CB 0.145 30.446 30.300 0.001 0.000 1.237 1023 R HN 0.277 nan 8.270 nan 0.000 0.546 1024 N N 2.487 121.122 118.700 -0.109 0.000 2.417 1024 N HA -0.103 4.637 4.740 0.000 0.000 0.272 1024 N C 0.997 176.448 175.510 -0.099 0.000 1.304 1024 N CA 0.282 53.198 53.050 -0.222 0.000 0.906 1024 N CB 0.503 38.601 38.487 -0.648 0.000 1.135 1024 N HN 0.262 nan 8.380 nan 0.000 0.483 1025 I N 3.156 123.715 120.570 -0.018 0.000 2.423 1025 I HA -0.287 3.883 4.170 0.000 0.000 0.254 1025 I C 1.828 177.963 176.117 0.029 0.000 1.151 1025 I CA 1.450 62.769 61.300 0.033 0.000 1.421 1025 I CB -0.053 37.981 38.000 0.055 0.000 1.079 1025 I HN 0.696 nan 8.210 nan 0.000 0.431 1026 T N -3.593 110.978 114.554 0.028 0.000 3.113 1026 T HA -0.136 4.214 4.350 0.000 0.000 0.263 1026 T C 1.458 176.314 174.700 0.260 0.000 1.143 1026 T CA 0.974 63.142 62.100 0.114 0.000 1.090 1026 T CB -0.774 68.161 68.868 0.111 0.000 0.922 1026 T HN 0.559 nan 8.240 nan 0.000 0.521 1027 H N -0.131 118.975 119.070 0.061 0.000 2.551 1027 H HA 0.346 4.902 4.556 -0.000 0.000 0.266 1027 H C 0.356 175.728 175.328 0.072 0.000 0.964 1027 H CA -0.532 55.553 56.048 0.061 0.000 1.180 1027 H CB 0.190 29.987 29.762 0.059 0.000 1.408 1027 H HN 0.308 nan 8.280 nan 0.000 0.563 1028 L N 2.268 123.613 121.223 0.204 0.000 2.410 1028 L HA 0.015 4.355 4.340 0.000 0.000 0.273 1028 L C 0.421 177.408 176.870 0.196 0.000 1.152 1028 L CA -0.224 54.717 54.840 0.168 0.000 0.855 1028 L CB 0.684 42.802 42.059 0.098 0.000 1.129 1028 L HN 0.159 nan 8.230 nan 0.000 0.463 1029 Q N 3.542 123.400 119.800 0.098 0.000 2.293 1029 Q HA 0.372 4.712 4.340 0.000 0.000 0.251 1029 Q C -1.277 174.769 176.000 0.075 0.000 0.930 1029 Q CA 0.007 55.803 55.803 -0.012 0.000 0.893 1029 Q CB 1.044 29.702 28.738 -0.132 0.000 1.215 1029 Q HN 0.366 nan 8.270 nan 0.000 0.425 1030 Y N -0.260 120.020 120.300 -0.032 0.000 2.670 1030 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 1030 Y C -0.933 174.959 175.900 -0.014 0.000 1.185 1030 Y CA -1.703 56.386 58.100 -0.018 0.000 1.053 1030 Y CB 0.131 38.573 38.460 -0.030 0.000 1.298 1030 Y HN 0.808 nan 8.280 nan 0.000 0.459 1031 C N 0.454 119.866 119.300 0.187 0.000 2.345 1031 C HA 0.848 5.308 4.460 0.000 0.000 0.370 1031 C C 0.899 176.014 174.990 0.209 0.000 1.209 1031 C CA 0.010 59.088 59.018 0.101 0.000 2.133 1031 C CB 0.981 28.766 27.740 0.075 0.000 2.293 1031 C HN 1.346 nan 8.230 nan 0.000 0.544 1032 V N -1.894 118.090 119.914 0.117 0.000 3.070 1032 V HA 0.282 4.402 4.120 0.000 0.000 0.345 1032 V C 0.515 176.667 176.094 0.096 0.000 1.403 1032 V CA -0.295 62.083 62.300 0.130 0.000 1.155 1032 V CB -1.838 30.046 31.823 0.100 0.000 1.140 1032 V HN 0.983 nan 8.190 nan 0.000 0.505 1033 C N 1.972 121.327 119.300 0.091 0.000 2.634 1033 C HA 0.307 4.767 4.460 0.000 0.000 0.417 1033 C C 2.023 177.070 174.990 0.094 0.000 1.334 1033 C CA 0.332 59.396 59.018 0.077 0.000 1.829 1033 C CB -0.153 27.632 27.740 0.074 0.000 2.665 1033 C HN 0.812 nan 8.230 nan 0.000 0.614 1034 I N -0.406 120.205 120.570 0.069 0.000 4.018 1034 I HA 0.218 4.388 4.170 0.000 0.000 0.337 1034 I C 0.611 176.745 176.117 0.028 0.000 1.327 1034 I CA 0.053 61.393 61.300 0.066 0.000 1.100 1034 I CB -0.370 37.658 38.000 0.047 0.000 1.025 1034 I HN 0.652 nan 8.210 nan 0.000 0.396 1035 D N 1.409 121.823 120.400 0.024 0.000 2.538 1035 D HA 0.034 4.674 4.640 0.000 0.000 0.262 1035 D C 0.226 176.531 176.300 0.008 0.000 1.186 1035 D CA -0.050 53.947 54.000 -0.005 0.000 1.090 1035 D CB -0.210 40.588 40.800 -0.004 0.000 1.187 1035 D HN 0.195 nan 8.370 nan 0.000 0.614 1036 D N -1.300 119.102 120.400 0.004 0.000 2.460 1036 D HA 0.076 4.716 4.640 0.000 0.000 0.229 1036 D C 0.146 176.478 176.300 0.052 0.000 1.170 1036 D CA -0.688 53.329 54.000 0.027 0.000 0.827 1036 D CB -1.292 39.513 40.800 0.008 0.000 0.973 1036 D HN 0.441 nan 8.370 nan 0.000 0.496 1037 C N 0.668 120.000 119.300 0.054 0.000 4.356 1037 C HA -0.151 4.309 4.460 0.000 0.000 0.296 1037 C C 1.684 176.698 174.990 0.040 0.000 1.424 1037 C CA 0.813 59.864 59.018 0.055 0.000 2.000 1037 C CB -3.290 24.499 27.740 0.082 0.000 1.262 1037 C HN 0.599 nan 8.230 nan 0.000 0.789 1038 S N -1.206 114.509 115.700 0.025 0.000 2.577 1038 S HA 0.320 4.790 4.470 0.000 0.000 0.219 1038 S C 0.448 175.045 174.600 -0.006 0.000 0.962 1038 S CA 0.499 58.707 58.200 0.014 0.000 0.921 1038 S CB 0.219 63.429 63.200 0.017 0.000 0.789 1038 S HN 1.192 nan 8.310 nan 0.000 0.497 1039 S N 1.368 117.063 115.700 -0.008 0.000 2.651 1039 S HA 0.464 4.934 4.470 0.000 0.000 0.291 1039 S C 1.040 175.619 174.600 -0.035 0.000 1.141 1039 S CA -0.018 58.170 58.200 -0.020 0.000 1.027 1039 S CB 1.568 64.761 63.200 -0.013 0.000 1.043 1039 S HN 0.353 nan 8.310 nan 0.000 0.530 1040 S N 1.777 117.450 115.700 -0.046 0.000 2.537 1040 S HA -0.086 4.384 4.470 0.000 0.000 0.240 1040 S C 1.073 175.643 174.600 -0.051 0.000 0.981 1040 S CA 0.531 58.694 58.200 -0.060 0.000 0.948 1040 S CB -0.726 62.436 63.200 -0.062 0.000 0.759 1040 S HN 0.742 nan 8.310 nan 0.000 0.531 1041 N N 1.010 119.688 118.700 -0.036 0.000 2.459 1041 N HA 0.032 4.772 4.740 0.000 0.000 0.181 1041 N C 0.533 176.024 175.510 -0.032 0.000 1.046 1041 N CA 0.271 53.301 53.050 -0.033 0.000 0.904 1041 N CB -0.784 37.690 38.487 -0.021 0.000 0.964 1041 N HN 0.491 nan 8.380 nan 0.000 0.444 1042 C N 2.004 121.289 119.300 -0.025 0.000 2.648 1042 C HA 0.027 4.487 4.460 0.000 0.000 0.406 1042 C C 2.214 177.184 174.990 -0.034 0.000 1.406 1042 C CA -0.540 58.470 59.018 -0.013 0.000 1.610 1042 C CB -0.988 26.754 27.740 0.003 0.000 2.451 1042 C HN 0.316 nan 8.230 nan 0.000 0.608 1043 M N 5.319 124.892 119.600 -0.045 0.000 2.144 1043 M HA -0.083 4.397 4.480 0.000 0.000 0.260 1043 M C 1.960 178.217 176.300 -0.071 0.000 1.067 1043 M CA 2.262 57.513 55.300 -0.082 0.000 1.095 1043 M CB -0.945 31.580 32.600 -0.125 0.000 1.365 1043 M HN 0.832 nan 8.290 nan 0.000 0.406 1044 C N -0.403 118.890 119.300 -0.012 0.000 2.440 1044 C HA 0.061 4.521 4.460 0.000 0.000 0.278 1044 C C 2.725 177.745 174.990 0.050 0.000 1.295 1044 C CA 0.614 59.660 59.018 0.046 0.000 1.738 1044 C CB -2.155 25.652 27.740 0.113 0.000 1.987 1044 C HN 0.743 nan 8.230 nan 0.000 0.492 1045 G N -0.114 108.689 108.800 0.004 0.000 2.418 1045 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 1045 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 1045 G C 1.587 176.437 174.900 -0.083 0.000 1.158 1045 G CA 0.563 45.630 45.100 -0.054 0.000 0.771 1045 G HN 0.666 nan 8.290 nan 0.000 0.545 1046 Q N -0.259 119.492 119.800 -0.080 0.000 2.084 1046 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 1046 Q C 2.662 178.609 176.000 -0.089 0.000 0.978 1046 Q CA 0.845 56.594 55.803 -0.090 0.000 0.844 1046 Q CB -0.282 28.400 28.738 -0.094 0.000 0.898 1046 Q HN 0.436 nan 8.270 nan 0.000 0.426 1047 L N 0.193 121.334 121.223 -0.136 0.000 2.081 1047 L HA -0.206 4.134 4.340 0.000 0.000 0.212 1047 L C 2.008 178.882 176.870 0.007 0.000 1.080 1047 L CA 0.947 55.628 54.840 -0.264 0.000 0.754 1047 L CB -0.273 41.407 42.059 -0.630 0.000 0.893 1047 L HN 0.104 nan 8.230 nan 0.000 0.433 1048 S N -1.301 114.497 115.700 0.164 0.000 2.603 1048 S HA 0.124 4.594 4.470 0.000 0.000 0.220 1048 S C 1.238 175.995 174.600 0.262 0.000 0.967 1048 S CA 0.347 58.746 58.200 0.331 0.000 0.920 1048 S CB 0.254 63.620 63.200 0.278 0.000 0.773 1048 S HN 0.369 nan 8.310 nan 0.000 0.529 1049 M N -1.319 118.337 119.600 0.094 0.000 2.854 1049 M HA -0.304 4.176 4.480 0.000 0.000 0.164 1049 M C 0.229 176.426 176.300 -0.171 0.000 0.673 1049 M CA 1.823 57.136 55.300 0.022 0.000 0.627 1049 M CB -0.779 31.931 32.600 0.182 0.000 2.282 1049 M HN 0.512 nan 8.290 nan 0.000 0.267 1050 R N -0.328 119.900 120.500 -0.453 0.000 2.781 1050 R HA 0.730 5.070 4.340 0.000 0.000 0.269 1050 R C -0.838 175.002 176.300 -0.767 0.000 1.025 1050 R CA -0.573 55.169 56.100 -0.597 0.000 0.914 1050 R CB 1.397 31.300 30.300 -0.661 0.000 1.236 1050 R HN 0.332 nan 8.270 nan 0.000 0.465 1051 C N 1.408 120.420 119.300 -0.480 0.000 2.627 1051 C HA 0.277 4.737 4.460 0.000 0.000 0.404 1051 C C 0.229 174.926 174.990 -0.488 0.000 1.340 1051 C CA -0.468 58.336 59.018 -0.357 0.000 1.758 1051 C CB -1.024 26.646 27.740 -0.118 0.000 2.501 1051 C HN 0.891 nan 8.230 nan 0.000 0.588 1052 W N 3.298 124.464 121.300 -0.224 0.000 3.256 1052 W HA 0.239 4.899 4.660 -0.000 0.000 0.269 1052 W C 0.060 176.485 176.519 -0.157 0.000 1.310 1052 W CA -0.589 56.649 57.345 -0.178 0.000 1.673 1052 W CB -0.173 29.192 29.460 -0.158 0.000 1.115 1052 W HN 0.617 nan 8.180 nan 0.000 0.686 1053 Y N 1.974 122.365 120.300 0.151 0.000 2.320 1053 Y HA 0.184 4.734 4.550 -0.000 0.000 0.334 1053 Y C 0.781 176.729 175.900 0.079 0.000 1.055 1053 Y CA -2.196 55.967 58.100 0.105 0.000 1.143 1053 Y CB 0.135 38.653 38.460 0.096 0.000 1.193 1053 Y HN -0.079 nan 8.280 nan 0.000 0.477 1054 D N 1.094 121.643 120.400 0.247 0.000 2.414 1054 D HA 0.063 4.703 4.640 0.000 0.000 0.251 1054 D C 0.963 177.339 176.300 0.127 0.000 1.252 1054 D CA -0.512 53.580 54.000 0.153 0.000 0.999 1054 D CB 0.660 41.531 40.800 0.119 0.000 1.093 1054 D HN 0.587 nan 8.370 nan 0.000 0.515 1055 K N -0.924 119.527 120.400 0.085 0.000 2.280 1055 K HA -0.139 4.181 4.320 0.000 0.000 0.202 1055 K C 0.117 176.747 176.600 0.050 0.000 1.047 1055 K CA 1.135 57.459 56.287 0.061 0.000 0.942 1055 K CB -0.184 32.343 32.500 0.044 0.000 0.739 1055 K HN 0.250 nan 8.250 nan 0.000 0.457 1056 D N 0.649 121.084 120.400 0.057 0.000 2.328 1056 D HA 0.074 4.714 4.640 0.000 0.000 0.221 1056 D C 0.763 177.089 176.300 0.043 0.000 1.072 1056 D CA 0.802 54.831 54.000 0.047 0.000 0.850 1056 D CB 0.646 41.477 40.800 0.052 0.000 0.922 1056 D HN 0.535 nan 8.370 nan 0.000 0.516 1057 G N 1.598 110.420 108.800 0.038 0.000 2.143 1057 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 1057 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 1057 G C 0.296 175.251 174.900 0.092 0.000 0.991 1057 G CA -0.238 44.843 45.100 -0.033 0.000 0.689 1057 G HN 0.281 nan 8.290 nan 0.000 0.522 1058 R N -0.487 120.112 120.500 0.166 0.000 2.486 1058 R HA 0.578 4.918 4.340 0.000 0.000 0.286 1058 R C 0.848 177.287 176.300 0.231 0.000 0.999 1058 R CA -0.906 55.318 56.100 0.207 0.000 0.993 1058 R CB 1.078 31.464 30.300 0.143 0.000 1.084 1058 R HN 0.222 nan 8.270 nan 0.000 0.487 1059 L N 3.582 124.882 121.223 0.127 0.000 2.525 1059 L HA 0.032 4.372 4.340 0.000 0.000 0.278 1059 L C 0.574 177.493 176.870 0.082 0.000 1.218 1059 L CA 0.091 54.895 54.840 -0.060 0.000 0.878 1059 L CB -0.044 41.662 42.059 -0.588 0.000 1.127 1059 L HN 0.358 nan 8.230 nan 0.000 0.492 1060 L N 5.132 126.476 121.223 0.201 0.000 2.483 1060 L HA 0.008 4.348 4.340 0.000 0.000 0.276 1060 L C -1.097 175.904 176.870 0.219 0.000 1.213 1060 L CA -1.225 53.757 54.840 0.236 0.000 0.843 1060 L CB 0.076 42.325 42.059 0.317 0.000 1.107 1060 L HN 0.472 nan 8.230 nan 0.000 0.487 1061 P HA -0.211 nan 4.420 nan 0.000 0.216 1061 P C 0.932 178.326 177.300 0.157 0.000 1.150 1061 P CA 1.184 64.367 63.100 0.138 0.000 0.843 1061 P CB 0.019 31.784 31.700 0.107 0.000 0.787 1062 E N -1.071 119.253 120.200 0.207 0.000 2.516 1062 E HA -0.117 4.233 4.350 0.000 0.000 0.199 1062 E C 0.467 177.162 176.600 0.158 0.000 1.069 1062 E CA -0.083 56.442 56.400 0.208 0.000 0.876 1062 E CB -0.916 28.942 29.700 0.262 0.000 0.843 1062 E HN 0.269 nan 8.360 nan 0.000 0.530 1063 F N 3.331 123.251 119.950 -0.050 0.000 2.578 1063 F HA 0.023 4.550 4.527 -0.000 0.000 0.376 1063 F C 0.653 176.260 175.800 -0.321 0.000 1.085 1063 F CA -0.327 57.413 58.000 -0.434 0.000 1.260 1063 F CB 0.431 39.196 39.000 -0.393 0.000 1.095 1063 F HN -0.207 nan 8.300 nan 0.000 0.573 1064 N N 7.379 125.553 118.700 -0.877 0.000 2.448 1064 N HA 0.027 4.767 4.740 0.000 0.000 0.250 1064 N C 0.810 176.085 175.510 -0.391 0.000 1.136 1064 N CA -0.081 52.668 53.050 -0.502 0.000 0.953 1064 N CB 0.427 38.633 38.487 -0.468 0.000 1.251 1064 N HN 0.671 nan 8.380 nan 0.000 0.502 1065 M N 1.464 121.037 119.600 -0.045 0.000 2.229 1065 M HA -0.068 4.412 4.480 0.000 0.000 0.264 1065 M C 1.718 178.047 176.300 0.049 0.000 1.063 1065 M CA 0.737 56.098 55.300 0.102 0.000 1.114 1065 M CB -0.953 31.731 32.600 0.140 0.000 1.387 1065 M HN 0.558 nan 8.290 nan 0.000 0.420 1066 A N -0.378 122.441 122.820 -0.001 0.000 1.968 1066 A HA -0.059 4.261 4.320 0.000 0.000 0.217 1066 A C 1.238 178.817 177.584 -0.008 0.000 1.169 1066 A CA 0.992 53.037 52.037 0.012 0.000 0.638 1066 A CB -0.109 18.894 19.000 0.006 0.000 0.812 1066 A HN 0.528 nan 8.150 nan 0.000 0.446 1067 E N 0.093 120.248 120.200 -0.076 0.000 3.074 1067 E HA 0.272 4.622 4.350 0.000 0.000 0.287 1067 E C -2.991 173.494 176.600 -0.192 0.000 1.194 1067 E CA -1.892 54.458 56.400 -0.084 0.000 0.836 1067 E CB 1.042 30.701 29.700 -0.067 0.000 1.468 1067 E HN 0.159 nan 8.360 nan 0.000 0.383 1068 P HA 0.156 nan 4.420 nan 0.000 0.271 1068 P C -2.423 174.717 177.300 -0.267 0.000 1.216 1068 P CA -0.858 62.032 63.100 -0.350 0.000 0.776 1068 P CB 0.260 31.929 31.700 -0.051 0.000 0.881 1069 P HA 0.192 nan 4.420 nan 0.000 0.276 1069 P C -0.587 176.722 177.300 0.015 0.000 1.261 1069 P CA -0.321 62.696 63.100 -0.138 0.000 0.800 1069 P CB 0.653 32.275 31.700 -0.131 0.000 1.066 1070 L N 0.728 122.033 121.223 0.136 0.000 2.416 1070 L HA 0.296 4.636 4.340 0.000 0.000 0.272 1070 L C 0.701 177.695 176.870 0.208 0.000 1.161 1070 L CA -0.230 54.707 54.840 0.162 0.000 0.845 1070 L CB -0.229 41.986 42.059 0.260 0.000 1.119 1070 L HN 0.203 nan 8.230 nan 0.000 0.464 1071 I N 2.977 123.603 120.570 0.092 0.000 2.336 1071 I HA 0.257 4.427 4.170 0.000 0.000 0.292 1071 I C -0.673 175.458 176.117 0.023 0.000 0.991 1071 I CA -0.196 61.200 61.300 0.160 0.000 1.227 1071 I CB 1.106 39.178 38.000 0.119 0.000 1.366 1071 I HN 0.374 nan 8.210 nan 0.000 0.466 1072 F N 4.936 125.012 119.950 0.211 0.000 2.332 1072 F HA 0.327 4.854 4.527 0.000 0.000 0.368 1072 F C 0.765 176.663 175.800 0.164 0.000 1.110 1072 F CA -0.618 57.502 58.000 0.200 0.000 1.087 1072 F CB 0.705 39.791 39.000 0.143 0.000 1.235 1072 F HN 0.429 nan 8.300 nan 0.000 0.470 1073 E N 1.644 122.005 120.200 0.268 0.000 2.374 1073 E HA 0.188 4.538 4.350 0.000 0.000 0.260 1073 E C -0.336 176.394 176.600 0.216 0.000 1.101 1073 E CA -0.645 55.901 56.400 0.243 0.000 0.907 1073 E CB 1.005 30.818 29.700 0.189 0.000 1.014 1073 E HN 0.540 nan 8.360 nan 0.000 0.427 1074 C N 2.459 121.870 119.300 0.186 0.000 2.727 1074 C HA 0.062 4.522 4.460 0.000 0.000 0.401 1074 C C 0.661 175.732 174.990 0.135 0.000 1.294 1074 C CA -0.185 58.926 59.018 0.154 0.000 2.134 1074 C CB -1.015 26.809 27.740 0.139 0.000 2.724 1074 C HN 0.817 nan 8.230 nan 0.000 0.677 1075 N N -0.183 118.584 118.700 0.111 0.000 3.102 1075 N HA 0.337 5.077 4.740 0.000 0.000 0.299 1075 N C 0.457 175.992 175.510 0.042 0.000 1.482 1075 N CA -0.703 52.401 53.050 0.091 0.000 0.785 1075 N CB 0.249 38.761 38.487 0.041 0.000 1.680 1075 N HN 0.744 nan 8.380 nan 0.000 0.594 1076 H N -2.180 116.901 119.070 0.019 0.000 2.546 1076 H HA 0.247 4.803 4.556 -0.000 0.000 0.277 1076 H C 1.047 176.335 175.328 -0.067 0.000 1.004 1076 H CA 1.012 57.046 56.048 -0.024 0.000 1.231 1076 H CB -0.368 29.377 29.762 -0.027 0.000 1.382 1076 H HN 0.640 nan 8.280 nan 0.000 0.580 1077 A N 1.262 123.830 122.820 -0.421 0.000 2.067 1077 A HA 0.065 4.385 4.320 0.000 0.000 0.217 1077 A C 1.365 178.712 177.584 -0.395 0.000 1.156 1077 A CA 0.079 51.865 52.037 -0.418 0.000 0.683 1077 A CB -0.513 18.224 19.000 -0.439 0.000 0.808 1077 A HN 0.451 nan 8.150 nan 0.000 0.455 1078 C N -0.318 118.916 119.300 -0.109 0.000 2.657 1078 C HA 0.291 4.751 4.460 0.000 0.000 0.404 1078 C C 2.082 177.081 174.990 0.016 0.000 1.291 1078 C CA 0.131 59.185 59.018 0.060 0.000 2.218 1078 C CB 0.775 28.588 27.740 0.122 0.000 2.687 1078 C HN 0.549 nan 8.230 nan 0.000 0.634 1079 S N 0.152 115.908 115.700 0.092 0.000 2.489 1079 S HA -0.038 4.432 4.470 0.000 0.000 0.228 1079 S C 0.937 175.613 174.600 0.127 0.000 0.995 1079 S CA 0.234 58.483 58.200 0.081 0.000 0.934 1079 S CB -0.318 62.952 63.200 0.117 0.000 0.771 1079 S HN 0.940 nan 8.310 nan 0.000 0.522 1080 C N 0.349 119.743 119.300 0.156 0.000 2.633 1080 C HA 0.506 4.966 4.460 0.000 0.000 0.345 1080 C C 0.429 175.574 174.990 0.257 0.000 1.384 1080 C CA -1.728 57.439 59.018 0.248 0.000 2.418 1080 C CB -0.947 26.910 27.740 0.196 0.000 2.425 1080 C HN 0.459 nan 8.230 nan 0.000 0.705 1081 W N -0.232 121.087 121.300 0.032 0.000 2.253 1081 W HA 0.565 5.225 4.660 0.000 0.000 0.348 1081 W C 1.686 178.223 176.519 0.031 0.000 1.229 1081 W CA -0.462 56.900 57.345 0.027 0.000 1.335 1081 W CB 0.302 29.775 29.460 0.022 0.000 1.165 1081 W HN 0.708 nan 8.180 nan 0.000 0.631 1082 R N 1.449 122.070 120.500 0.200 0.000 2.237 1082 R HA -0.119 4.221 4.340 0.000 0.000 0.219 1082 R C 0.994 177.372 176.300 0.129 0.000 1.080 1082 R CA 1.679 57.849 56.100 0.117 0.000 0.995 1082 R CB -0.819 29.517 30.300 0.061 0.000 0.875 1082 R HN 0.680 nan 8.270 nan 0.000 0.462 1083 N N -0.889 117.919 118.700 0.180 0.000 2.276 1083 N HA 0.018 4.758 4.740 0.000 0.000 0.212 1083 N C 0.197 175.772 175.510 0.108 0.000 1.127 1083 N CA -0.121 53.004 53.050 0.126 0.000 0.834 1083 N CB -0.190 38.369 38.487 0.120 0.000 1.014 1083 N HN 0.222 nan 8.380 nan 0.000 0.491 1084 C N -0.293 119.085 119.300 0.130 0.000 2.705 1084 C HA 0.234 4.694 4.460 0.000 0.000 0.382 1084 C C 2.164 177.208 174.990 0.090 0.000 1.322 1084 C CA -0.766 58.319 59.018 0.111 0.000 2.290 1084 C CB 0.760 28.579 27.740 0.132 0.000 2.650 1084 C HN 0.599 nan 8.230 nan 0.000 0.695 1085 R N 1.141 121.695 120.500 0.090 0.000 2.105 1085 R HA -0.166 4.174 4.340 0.000 0.000 0.239 1085 R C 1.100 177.497 176.300 0.161 0.000 1.135 1085 R CA 2.169 58.332 56.100 0.105 0.000 0.967 1085 R CB -0.430 29.933 30.300 0.105 0.000 0.861 1085 R HN 0.872 nan 8.270 nan 0.000 0.442 1086 N N 0.877 119.690 118.700 0.188 0.000 2.843 1086 N HA 0.043 4.783 4.740 0.000 0.000 0.284 1086 N C -1.257 174.395 175.510 0.237 0.000 1.274 1086 N CA 0.045 53.273 53.050 0.296 0.000 1.045 1086 N CB 0.101 38.720 38.487 0.220 0.000 1.370 1086 N HN 0.140 nan 8.380 nan 0.000 0.525 1087 R N -0.371 120.186 120.500 0.095 0.000 2.569 1087 R HA 0.332 4.672 4.340 0.000 0.000 0.293 1087 R C -0.487 175.715 176.300 -0.163 0.000 1.186 1087 R CA -0.408 55.696 56.100 0.007 0.000 0.956 1087 R CB 1.417 31.737 30.300 0.033 0.000 1.196 1087 R HN -0.020 nan 8.270 nan 0.000 0.444 1088 V N 0.970 120.722 119.914 -0.270 0.000 3.629 1088 V HA -0.006 4.114 4.120 0.000 0.000 0.194 1088 V C 1.554 177.410 176.094 -0.396 0.000 1.343 1088 V CA 0.133 62.195 62.300 -0.396 0.000 1.292 1088 V CB 0.270 31.620 31.823 -0.789 0.000 1.287 1088 V HN 0.430 nan 8.190 nan 0.000 0.554 1089 V N 2.265 121.876 119.914 -0.505 0.000 2.407 1089 V HA -0.293 3.827 4.120 0.000 0.000 0.248 1089 V C 2.600 178.429 176.094 -0.441 0.000 1.055 1089 V CA 2.570 64.361 62.300 -0.850 0.000 1.049 1089 V CB -1.079 30.330 31.823 -0.690 0.000 0.662 1089 V HN 0.844 nan 8.190 nan 0.000 0.455 1090 Q N 0.287 119.953 119.800 -0.224 0.000 2.439 1090 Q HA -0.189 4.151 4.340 0.000 0.000 0.211 1090 Q C 1.396 177.351 176.000 -0.075 0.000 0.978 1090 Q CA 1.555 57.291 55.803 -0.112 0.000 0.897 1090 Q CB -0.451 28.260 28.738 -0.046 0.000 0.956 1090 Q HN 0.601 nan 8.270 nan 0.000 0.483 1091 N N 0.751 119.395 118.700 -0.093 0.000 2.422 1091 N HA 0.123 4.863 4.740 0.000 0.000 0.181 1091 N C 0.664 176.187 175.510 0.021 0.000 1.080 1091 N CA 1.081 54.113 53.050 -0.030 0.000 0.893 1091 N CB 0.765 39.236 38.487 -0.028 0.000 0.973 1091 N HN 0.464 nan 8.380 nan 0.000 0.456 1092 G N 1.063 109.881 108.800 0.030 0.000 2.760 1092 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 1092 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 1092 G C -0.503 174.593 174.900 0.328 0.000 1.359 1092 G CA -0.476 44.727 45.100 0.172 0.000 0.861 1092 G HN 0.313 nan 8.290 nan 0.000 0.541 1093 L N 0.142 121.519 121.223 0.255 0.000 2.455 1093 L HA 0.582 4.922 4.340 0.000 0.000 0.272 1093 L C 1.497 178.402 176.870 0.058 0.000 1.174 1093 L CA -0.039 54.861 54.840 0.100 0.000 0.869 1093 L CB 0.440 42.522 42.059 0.040 0.000 1.130 1093 L HN 0.755 nan 8.230 nan 0.000 0.474 1094 R N 3.242 123.746 120.500 0.006 0.000 2.383 1094 R HA 0.331 4.671 4.340 0.000 0.000 0.205 1094 R C 0.288 176.577 176.300 -0.017 0.000 0.875 1094 R CA 0.114 56.220 56.100 0.010 0.000 1.039 1094 R CB 0.416 30.734 30.300 0.030 0.000 1.267 1094 R HN 0.712 nan 8.270 nan 0.000 0.635 1095 A N 1.984 124.772 122.820 -0.054 0.000 2.407 1095 A HA 0.220 4.540 4.320 0.000 0.000 0.248 1095 A C -0.205 177.360 177.584 -0.030 0.000 1.082 1095 A CA -0.115 51.894 52.037 -0.046 0.000 0.785 1095 A CB 0.223 19.181 19.000 -0.071 0.000 1.020 1095 A HN 0.188 nan 8.150 nan 0.000 0.489 1096 R N 1.681 122.169 120.500 -0.021 0.000 2.291 1096 R HA 0.363 4.703 4.340 0.000 0.000 0.333 1096 R C -0.796 175.496 176.300 -0.013 0.000 1.082 1096 R CA 0.187 56.279 56.100 -0.014 0.000 0.948 1096 R CB -0.022 30.270 30.300 -0.013 0.000 1.009 1096 R HN 0.607 nan 8.270 nan 0.000 0.460 1097 L N 1.737 122.959 121.223 -0.002 0.000 2.286 1097 L HA 0.515 4.855 4.340 0.000 0.000 0.265 1097 L C -0.204 176.683 176.870 0.027 0.000 1.012 1097 L CA -0.943 53.905 54.840 0.014 0.000 0.818 1097 L CB 2.071 44.145 42.059 0.025 0.000 1.337 1097 L HN 0.477 nan 8.230 nan 0.000 0.438 1098 Q N 1.645 121.477 119.800 0.055 0.000 2.268 1098 Q HA 0.331 4.671 4.340 0.000 0.000 0.266 1098 Q C -1.805 174.287 176.000 0.153 0.000 1.006 1098 Q CA -0.819 55.026 55.803 0.070 0.000 0.824 1098 Q CB 2.870 31.631 28.738 0.038 0.000 1.306 1098 Q HN 0.470 nan 8.270 nan 0.000 0.424 1099 L N 5.539 126.819 121.223 0.096 0.000 2.367 1099 L HA 0.399 4.739 4.340 0.000 0.000 0.275 1099 L C -1.325 175.704 176.870 0.265 0.000 1.129 1099 L CA 0.396 55.278 54.840 0.070 0.000 0.839 1099 L CB 0.172 42.087 42.059 -0.240 0.000 1.133 1099 L HN 0.593 nan 8.230 nan 0.000 0.453 1100 Y N 2.426 122.837 120.300 0.185 0.000 2.597 1100 Y HA 0.680 5.230 4.550 0.000 0.000 0.340 1100 Y C -0.798 175.296 175.900 0.323 0.000 1.097 1100 Y CA -1.583 56.674 58.100 0.262 0.000 1.037 1100 Y CB 0.847 39.378 38.460 0.119 0.000 1.305 1100 Y HN 0.577 nan 8.280 nan 0.000 0.463 1101 R N 2.301 122.811 120.500 0.017 0.000 2.298 1101 R HA 0.393 4.733 4.340 0.000 0.000 0.310 1101 R C -0.200 175.888 176.300 -0.353 0.000 1.068 1101 R CA 0.242 56.041 56.100 -0.501 0.000 0.957 1101 R CB 0.601 30.515 30.300 -0.644 0.000 1.003 1101 R HN 0.933 nan 8.270 nan 0.000 0.454 1102 T N 0.718 114.998 114.554 -0.456 0.000 2.847 1102 T HA 0.203 4.553 4.350 0.000 0.000 0.279 1102 T C 1.183 175.796 174.700 -0.146 0.000 0.984 1102 T CA -0.485 61.474 62.100 -0.236 0.000 0.988 1102 T CB 1.102 69.837 68.868 -0.221 0.000 1.040 1102 T HN 0.766 nan 8.240 nan 0.000 0.528 1103 R N 0.236 120.703 120.500 -0.055 0.000 2.148 1103 R HA 0.030 4.370 4.340 0.000 0.000 0.223 1103 R C 0.616 176.877 176.300 -0.064 0.000 1.088 1103 R CA 1.322 57.390 56.100 -0.053 0.000 0.985 1103 R CB -0.093 30.198 30.300 -0.015 0.000 0.880 1103 R HN 0.578 nan 8.270 nan 0.000 0.451 1104 D N 0.016 120.381 120.400 -0.059 0.000 2.448 1104 D HA 0.111 4.751 4.640 0.000 0.000 0.256 1104 D C 0.866 177.141 176.300 -0.042 0.000 1.108 1104 D CA 0.539 54.514 54.000 -0.042 0.000 0.848 1104 D CB 0.685 41.474 40.800 -0.019 0.000 1.281 1104 D HN 0.379 nan 8.370 nan 0.000 0.509 1105 M N -1.268 118.297 119.600 -0.058 0.000 3.002 1105 M HA 0.539 5.019 4.480 0.000 0.000 0.398 1105 M C 0.712 176.982 176.300 -0.051 0.000 1.366 1105 M CA -0.472 54.809 55.300 -0.031 0.000 0.824 1105 M CB 1.457 34.057 32.600 0.000 0.000 1.414 1105 M HN -0.082 nan 8.290 nan 0.000 0.501 1106 G N 1.524 110.248 108.800 -0.127 0.000 2.509 1106 G HA2 -0.257 3.703 3.960 0.000 0.000 0.259 1106 G HA3 -0.257 3.703 3.960 0.000 0.000 0.259 1106 G C -1.084 173.608 174.900 -0.346 0.000 1.169 1106 G CA -0.160 44.816 45.100 -0.208 0.000 0.953 1106 G HN 0.655 nan 8.290 nan 0.000 0.563 1107 W N 1.179 122.446 121.300 -0.056 0.000 2.202 1107 W HA 0.550 5.210 4.660 0.000 0.000 0.332 1107 W C 0.862 177.283 176.519 -0.164 0.000 1.263 1107 W CA 0.618 57.862 57.345 -0.169 0.000 1.223 1107 W CB 1.105 30.453 29.460 -0.187 0.000 1.128 1107 W HN 0.953 nan 8.180 nan 0.000 0.573 1108 G N 0.043 108.754 108.800 -0.148 0.000 2.798 1108 G HA2 0.701 4.661 3.960 0.000 0.000 0.286 1108 G HA3 0.701 4.661 3.960 0.000 0.000 0.286 1108 G C -1.937 173.004 174.900 0.067 0.000 1.389 1108 G CA -0.900 44.140 45.100 -0.100 0.000 0.894 1108 G HN 0.304 nan 8.290 nan 0.000 0.488 1109 V N 0.158 120.235 119.914 0.271 0.000 2.604 1109 V HA 0.729 4.849 4.120 0.000 0.000 0.305 1109 V C -0.020 176.293 176.094 0.364 0.000 1.043 1109 V CA -0.838 61.660 62.300 0.330 0.000 0.888 1109 V CB 1.532 33.485 31.823 0.218 0.000 0.995 1109 V HN 1.056 nan 8.190 nan 0.000 0.429 1110 R N 1.750 122.406 120.500 0.261 0.000 2.854 1110 R HA 0.794 5.134 4.340 0.000 0.000 0.271 1110 R C -0.553 175.755 176.300 0.014 0.000 0.994 1110 R CA -0.544 55.598 56.100 0.069 0.000 0.945 1110 R CB 1.826 32.022 30.300 -0.174 0.000 1.194 1110 R HN 0.532 nan 8.270 nan 0.000 0.476 1111 S N 1.006 116.696 115.700 -0.016 0.000 2.513 1111 S HA 0.242 4.712 4.470 0.000 0.000 0.276 1111 S C 0.825 175.400 174.600 -0.043 0.000 1.254 1111 S CA -0.887 57.298 58.200 -0.025 0.000 1.053 1111 S CB 0.484 63.669 63.200 -0.025 0.000 0.958 1111 S HN 0.643 nan 8.310 nan 0.000 0.491 1112 L N 3.783 124.985 121.223 -0.035 0.000 2.554 1112 L HA 0.147 4.487 4.340 0.000 0.000 0.226 1112 L C 0.990 177.842 176.870 -0.031 0.000 1.137 1112 L CA 0.188 55.005 54.840 -0.039 0.000 0.863 1112 L CB -0.348 41.693 42.059 -0.030 0.000 0.985 1112 L HN 0.722 nan 8.230 nan 0.000 0.451 1113 Q N -2.063 117.722 119.800 -0.026 0.000 2.544 1113 Q HA 0.357 4.697 4.340 0.000 0.000 0.291 1113 Q C -1.366 174.624 176.000 -0.017 0.000 1.068 1113 Q CA -1.098 54.693 55.803 -0.019 0.000 0.785 1113 Q CB 1.461 30.190 28.738 -0.014 0.000 1.481 1113 Q HN -0.167 nan 8.270 nan 0.000 0.430 1114 D N 1.193 121.586 120.400 -0.011 0.000 2.425 1114 D HA 0.277 4.917 4.640 0.000 0.000 0.247 1114 D C -0.551 175.747 176.300 -0.002 0.000 1.147 1114 D CA 0.407 54.403 54.000 -0.006 0.000 0.879 1114 D CB 0.602 41.402 40.800 -0.001 0.000 1.179 1114 D HN 0.389 nan 8.370 nan 0.000 0.456 1115 I N 4.014 124.584 120.570 -0.000 0.000 2.382 1115 I HA 0.226 4.396 4.170 0.000 0.000 0.286 1115 I C -2.253 173.876 176.117 0.021 0.000 1.002 1115 I CA -2.230 59.074 61.300 0.006 0.000 1.135 1115 I CB 1.869 39.867 38.000 -0.004 0.000 1.288 1115 I HN -0.009 nan 8.210 nan 0.000 0.448 1116 P HA 0.096 nan 4.420 nan 0.000 0.268 1116 P C -2.444 174.892 177.300 0.059 0.000 1.208 1116 P CA -0.960 62.166 63.100 0.043 0.000 0.777 1116 P CB -0.360 31.368 31.700 0.047 0.000 0.875 1117 P HA -0.034 nan 4.420 nan 0.000 0.266 1117 P C 0.905 178.263 177.300 0.098 0.000 1.193 1117 P CA 1.213 64.358 63.100 0.075 0.000 0.770 1117 P CB -0.039 31.700 31.700 0.066 0.000 0.836 1118 G N 1.191 110.061 108.800 0.117 0.000 2.160 1118 G HA2 -0.214 3.746 3.960 0.000 0.000 0.251 1118 G HA3 -0.214 3.746 3.960 0.000 0.000 0.251 1118 G C 0.102 175.181 174.900 0.298 0.000 1.008 1118 G CA 0.222 45.401 45.100 0.132 0.000 0.724 1118 G HN 0.637 nan 8.290 nan 0.000 0.514 1119 T N 0.682 115.397 114.554 0.268 0.000 2.845 1119 T HA 0.459 4.809 4.350 0.000 0.000 0.288 1119 T C 0.074 174.891 174.700 0.195 0.000 0.980 1119 T CA -0.360 61.883 62.100 0.239 0.000 1.071 1119 T CB 1.336 70.263 68.868 0.098 0.000 0.941 1119 T HN 0.517 nan 8.240 nan 0.000 0.487 1120 F N 4.453 124.333 119.950 -0.117 0.000 2.541 1120 F HA 0.232 4.759 4.527 0.000 0.000 0.378 1120 F C 0.749 176.378 175.800 -0.286 0.000 1.068 1120 F CA -0.228 57.392 58.000 -0.633 0.000 1.199 1120 F CB 0.113 38.735 39.000 -0.630 0.000 1.091 1120 F HN 0.326 nan 8.300 nan 0.000 0.555 1121 V N 4.963 124.329 119.914 -0.913 0.000 2.490 1121 V HA 0.055 4.175 4.120 0.000 0.000 0.238 1121 V C 0.573 176.128 176.094 -0.898 0.000 1.056 1121 V CA 1.223 63.129 62.300 -0.656 0.000 1.075 1121 V CB 0.087 31.745 31.823 -0.275 0.000 0.746 1121 V HN 0.991 nan 8.190 nan 0.000 0.479 1122 C N -1.499 117.258 119.300 -0.906 0.000 3.306 1122 C HA 0.678 5.138 4.460 0.000 0.000 0.335 1122 C C -0.731 174.178 174.990 -0.135 0.000 1.382 1122 C CA -1.150 57.552 59.018 -0.526 0.000 1.254 1122 C CB 1.365 29.021 27.740 -0.140 0.000 1.555 1122 C HN 0.491 nan 8.230 nan 0.000 0.463 1123 E N -0.189 120.061 120.200 0.083 0.000 2.204 1123 E HA 0.390 4.740 4.350 0.000 0.000 0.276 1123 E C -1.608 174.984 176.600 -0.014 0.000 0.974 1123 E CA -0.494 55.950 56.400 0.074 0.000 0.815 1123 E CB 1.190 30.952 29.700 0.104 0.000 1.119 1123 E HN 0.714 nan 8.360 nan 0.000 0.393 1124 Y N 4.355 124.483 120.300 -0.287 0.000 2.624 1124 Y HA 0.200 4.750 4.550 -0.000 0.000 0.354 1124 Y C -0.977 174.809 175.900 -0.190 0.000 1.051 1124 Y CA -0.066 57.888 58.100 -0.243 0.000 1.377 1124 Y CB 0.280 38.412 38.460 -0.547 0.000 1.168 1124 Y HN 0.192 nan 8.280 nan 0.000 0.525 1125 V N 6.114 125.824 119.914 -0.340 0.000 2.435 1125 V HA 0.829 4.949 4.120 0.000 0.000 0.290 1125 V C 0.363 176.312 176.094 -0.243 0.000 1.030 1125 V CA 0.264 62.433 62.300 -0.219 0.000 0.881 1125 V CB 1.028 32.738 31.823 -0.188 0.000 0.983 1125 V HN 0.934 nan 8.190 nan 0.000 0.445 1126 G N 3.505 112.255 108.800 -0.083 0.000 2.604 1126 G HA2 0.346 4.306 3.960 0.000 0.000 0.242 1126 G HA3 0.346 4.306 3.960 0.000 0.000 0.242 1126 G C -1.157 173.772 174.900 0.047 0.000 1.208 1126 G CA -0.472 44.621 45.100 -0.012 0.000 0.912 1126 G HN 0.546 nan 8.290 nan 0.000 0.502 1127 E N 0.294 120.571 120.200 0.128 0.000 2.152 1127 E HA 0.361 4.711 4.350 0.000 0.000 0.285 1127 E C -0.782 175.894 176.600 0.128 0.000 1.043 1127 E CA -0.623 55.847 56.400 0.116 0.000 0.839 1127 E CB 1.033 30.877 29.700 0.240 0.000 1.069 1127 E HN 0.316 nan 8.360 nan 0.000 0.399 1128 L N 7.790 129.057 121.223 0.074 0.000 2.385 1128 L HA 0.267 4.607 4.340 0.000 0.000 0.281 1128 L C -0.503 176.464 176.870 0.161 0.000 1.106 1128 L CA 0.322 55.231 54.840 0.115 0.000 0.856 1128 L CB 0.046 42.111 42.059 0.010 0.000 1.186 1128 L HN 0.447 nan 8.230 nan 0.000 0.453 1129 I N 1.381 122.099 120.570 0.247 0.000 3.002 1129 I HA 0.705 4.875 4.170 0.000 0.000 0.310 1129 I C -0.064 176.256 176.117 0.338 0.000 1.087 1129 I CA -0.792 60.658 61.300 0.249 0.000 1.017 1129 I CB 2.141 40.254 38.000 0.189 0.000 1.226 1129 I HN 0.590 nan 8.210 nan 0.000 0.443 1130 S N 1.063 116.911 115.700 0.248 0.000 2.603 1130 S HA 0.105 4.575 4.470 0.000 0.000 0.268 1130 S C 0.770 175.362 174.600 -0.013 0.000 1.317 1130 S CA 0.135 58.360 58.200 0.043 0.000 1.012 1130 S CB 1.208 64.404 63.200 -0.007 0.000 0.926 1130 S HN 0.837 nan 8.310 nan 0.000 0.539 1131 D N 2.240 122.564 120.400 -0.126 0.000 2.149 1131 D HA -0.163 4.477 4.640 0.000 0.000 0.198 1131 D C 1.650 177.932 176.300 -0.030 0.000 0.990 1131 D CA 1.848 55.811 54.000 -0.061 0.000 0.839 1131 D CB -1.118 39.629 40.800 -0.088 0.000 0.948 1131 D HN 0.474 nan 8.370 nan 0.000 0.460 1132 S N 0.493 116.168 115.700 -0.042 0.000 2.359 1132 S HA -0.217 4.253 4.470 0.000 0.000 0.224 1132 S C 1.815 176.423 174.600 0.014 0.000 1.035 1132 S CA 1.511 59.703 58.200 -0.014 0.000 1.018 1132 S CB -0.414 62.776 63.200 -0.016 0.000 0.876 1132 S HN 0.413 nan 8.310 nan 0.000 0.448 1133 E N 2.125 122.343 120.200 0.031 0.000 2.077 1133 E HA -0.067 4.283 4.350 0.000 0.000 0.193 1133 E C 1.991 178.633 176.600 0.070 0.000 0.989 1133 E CA 1.374 57.809 56.400 0.057 0.000 0.800 1133 E CB -0.633 29.114 29.700 0.079 0.000 0.746 1133 E HN 0.386 nan 8.360 nan 0.000 0.452 1134 A N 0.949 123.811 122.820 0.071 0.000 1.908 1134 A HA -0.232 4.088 4.320 0.000 0.000 0.218 1134 A C 1.949 179.565 177.584 0.053 0.000 1.181 1134 A CA 1.997 54.079 52.037 0.076 0.000 0.627 1134 A CB -0.878 18.164 19.000 0.069 0.000 0.818 1134 A HN 0.326 nan 8.150 nan 0.000 0.445 1135 D N -0.480 119.938 120.400 0.031 0.000 2.182 1135 D HA -0.112 4.528 4.640 0.000 0.000 0.201 1135 D C 1.726 178.040 176.300 0.024 0.000 0.986 1135 D CA 1.783 55.794 54.000 0.017 0.000 0.847 1135 D CB -0.263 40.540 40.800 0.005 0.000 0.942 1135 D HN 0.515 nan 8.370 nan 0.000 0.467 1136 V N -1.799 118.137 119.914 0.036 0.000 3.331 1136 V HA 0.299 4.419 4.120 0.000 0.000 0.332 1136 V C 0.435 176.566 176.094 0.061 0.000 1.341 1136 V CA -0.425 61.899 62.300 0.039 0.000 1.218 1136 V CB -0.496 31.347 31.823 0.034 0.000 1.152 1136 V HN -0.155 nan 8.190 nan 0.000 0.445 1137 R N 0.770 121.316 120.500 0.075 0.000 2.312 1137 R HA 0.365 4.705 4.340 0.000 0.000 0.311 1137 R C 1.142 177.492 176.300 0.083 0.000 1.004 1137 R CA -0.125 56.041 56.100 0.109 0.000 0.902 1137 R CB 1.723 32.116 30.300 0.155 0.000 1.073 1137 R HN 0.504 nan 8.270 nan 0.000 0.457 1138 E N 1.875 122.131 120.200 0.093 0.000 2.031 1138 E HA -0.206 4.144 4.350 0.000 0.000 0.193 1138 E C -0.146 176.483 176.600 0.049 0.000 0.994 1138 E CA 1.298 57.737 56.400 0.065 0.000 0.800 1138 E CB 0.278 30.023 29.700 0.075 0.000 0.752 1138 E HN 0.387 nan 8.360 nan 0.000 0.447 1139 E N 0.808 121.042 120.200 0.058 0.000 2.200 1139 E HA -0.012 4.338 4.350 0.000 0.000 0.283 1139 E C -0.595 176.036 176.600 0.051 0.000 1.015 1139 E CA -0.005 56.421 56.400 0.042 0.000 0.819 1139 E CB 1.124 30.842 29.700 0.030 0.000 1.081 1139 E HN 0.217 nan 8.360 nan 0.000 0.397 1140 D N 2.067 122.480 120.400 0.022 0.000 2.469 1140 D HA 0.046 4.686 4.640 0.000 0.000 0.215 1140 D C 0.204 176.508 176.300 0.007 0.000 1.154 1140 D CA -0.043 53.965 54.000 0.013 0.000 0.832 1140 D CB 0.105 40.886 40.800 -0.032 0.000 1.008 1140 D HN 0.250 nan 8.370 nan 0.000 0.506 1141 S N -0.437 115.252 115.700 -0.018 0.000 2.522 1141 S HA -0.001 4.469 4.470 0.000 0.000 0.227 1141 S C 0.245 174.594 174.600 -0.417 0.000 0.986 1141 S CA 0.195 58.298 58.200 -0.161 0.000 0.929 1141 S CB -0.299 62.707 63.200 -0.323 0.000 0.769 1141 S HN 0.380 nan 8.310 nan 0.000 0.529 1142 Y N 0.564 120.866 120.300 0.005 0.000 2.696 1142 Y HA 0.456 5.006 4.550 -0.000 0.000 0.260 1142 Y C -0.006 175.978 175.900 0.139 0.000 1.165 1142 Y CA -0.527 57.599 58.100 0.043 0.000 1.189 1142 Y CB 0.072 38.493 38.460 -0.065 0.000 1.180 1142 Y HN 0.052 nan 8.280 nan 0.000 0.538 1143 L N 0.819 122.130 121.223 0.147 0.000 2.276 1143 L HA 0.293 4.633 4.340 0.000 0.000 0.286 1143 L C -0.963 175.926 176.870 0.031 0.000 1.061 1143 L CA -0.329 54.588 54.840 0.129 0.000 0.807 1143 L CB 0.944 43.050 42.059 0.077 0.000 1.177 1143 L HN 0.137 nan 8.230 nan 0.000 0.429 1144 F N 2.905 122.791 119.950 -0.107 0.000 2.427 1144 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 1144 F C 0.112 175.863 175.800 -0.083 0.000 1.125 1144 F CA -0.842 57.005 58.000 -0.256 0.000 0.989 1144 F CB 1.050 39.626 39.000 -0.706 0.000 1.165 1144 F HN 0.427 nan 8.300 nan 0.000 0.442 1145 D N 6.891 127.242 120.400 -0.082 0.000 2.390 1145 D HA 0.207 4.847 4.640 0.000 0.000 0.249 1145 D C 0.289 176.693 176.300 0.174 0.000 1.144 1145 D CA 0.322 54.346 54.000 0.038 0.000 0.880 1145 D CB 1.544 42.314 40.800 -0.050 0.000 1.182 1145 D HN 0.439 nan 8.370 nan 0.000 0.451 1154 Y N 2.166 122.477 120.300 0.018 0.000 2.602 1154 Y HA 0.836 5.386 4.550 -0.000 0.000 0.342 1154 Y C 0.233 176.204 175.900 0.117 0.000 1.029 1154 Y CA -0.644 57.509 58.100 0.089 0.000 1.080 1154 Y CB 2.141 40.683 38.460 0.137 0.000 1.284 1154 Y HN 0.687 nan 8.280 nan 0.000 0.485 1155 C N 1.785 121.279 119.300 0.324 0.000 2.994 1155 C HA 0.633 5.093 4.460 0.000 0.000 0.304 1155 C C -0.545 174.608 174.990 0.272 0.000 1.273 1155 C CA -1.108 58.059 59.018 0.248 0.000 1.537 1155 C CB 1.482 29.329 27.740 0.178 0.000 2.001 1155 C HN 0.606 nan 8.230 nan 0.000 0.471 1156 I N 2.118 122.852 120.570 0.273 0.000 2.330 1156 I HA 0.240 4.410 4.170 0.000 0.000 0.289 1156 I C -0.708 175.605 176.117 0.326 0.000 1.001 1156 I CA 0.279 61.751 61.300 0.287 0.000 1.193 1156 I CB 0.942 39.130 38.000 0.314 0.000 1.345 1156 I HN 0.586 nan 8.210 nan 0.000 0.461 1157 D N 5.676 126.237 120.400 0.269 0.000 2.359 1157 D HA 0.387 5.027 4.640 0.000 0.000 0.230 1157 D C 0.456 176.879 176.300 0.205 0.000 1.118 1157 D CA -0.274 53.876 54.000 0.251 0.000 0.844 1157 D CB 1.813 42.753 40.800 0.233 0.000 1.059 1157 D HN 0.613 nan 8.370 nan 0.000 0.493 1158 A N 4.250 127.182 122.820 0.186 0.000 2.370 1158 A HA 0.074 4.394 4.320 0.000 0.000 0.238 1158 A C 1.859 179.263 177.584 -0.299 0.000 1.289 1158 A CA -0.110 51.901 52.037 -0.044 0.000 0.885 1158 A CB -0.109 18.771 19.000 -0.201 0.000 0.961 1158 A HN 0.452 nan 8.150 nan 0.000 0.499 1159 R N 0.041 120.342 120.500 -0.331 0.000 2.070 1159 R HA -0.057 4.283 4.340 0.000 0.000 0.232 1159 R C 0.929 176.752 176.300 -0.795 0.000 1.138 1159 R CA 2.323 57.946 56.100 -0.796 0.000 0.936 1159 R CB -0.705 29.107 30.300 -0.813 0.000 0.839 1159 R HN 0.432 nan 8.270 nan 0.000 0.429 1160 F N -2.025 117.783 119.950 -0.238 0.000 2.446 1160 F HA 0.282 4.810 4.527 0.000 0.000 0.292 1160 F C -0.010 175.379 175.800 -0.686 0.000 1.096 1160 F CA -0.014 57.726 58.000 -0.434 0.000 1.438 1160 F CB 0.153 38.864 39.000 -0.481 0.000 1.107 1160 F HN -0.130 nan 8.300 nan 0.000 0.546 1161 Y N -0.402 119.962 120.300 0.107 0.000 2.386 1161 Y HA 0.668 5.218 4.550 0.000 0.000 0.334 1161 Y C 0.280 176.131 175.900 -0.082 0.000 1.002 1161 Y CA -1.452 56.665 58.100 0.028 0.000 1.068 1161 Y CB 1.735 40.202 38.460 0.011 0.000 1.203 1161 Y HN -0.038 nan 8.280 nan 0.000 0.443 1162 G N 1.823 110.616 108.800 -0.012 0.000 2.559 1162 G HA2 0.388 4.348 3.960 0.000 0.000 0.291 1162 G HA3 0.388 4.348 3.960 0.000 0.000 0.291 1162 G C -1.602 173.016 174.900 -0.470 0.000 1.424 1162 G CA -1.051 43.892 45.100 -0.261 0.000 0.786 1162 G HN 0.583 nan 8.290 nan 0.000 0.485 1163 N N -1.593 116.746 118.700 -0.601 0.000 2.823 1163 N HA 0.316 5.056 4.740 0.000 0.000 0.324 1163 N C 1.399 176.687 175.510 -0.370 0.000 1.336 1163 N CA 0.047 52.566 53.050 -0.885 0.000 0.861 1163 N CB 0.753 38.917 38.487 -0.538 0.000 1.157 1163 N HN 0.649 nan 8.380 nan 0.000 0.585 1164 V N 0.395 120.332 119.914 0.038 0.000 2.568 1164 V HA -0.203 3.917 4.120 0.000 0.000 0.253 1164 V C 1.983 178.155 176.094 0.131 0.000 1.072 1164 V CA 2.321 64.786 62.300 0.275 0.000 1.084 1164 V CB -1.076 30.928 31.823 0.300 0.000 0.676 1164 V HN 0.684 nan 8.190 nan 0.000 0.469 1165 S N 0.512 116.185 115.700 -0.044 0.000 2.419 1165 S HA -0.207 4.263 4.470 0.000 0.000 0.233 1165 S C 1.851 176.410 174.600 -0.068 0.000 1.016 1165 S CA 1.568 59.745 58.200 -0.038 0.000 0.974 1165 S CB -0.451 62.698 63.200 -0.085 0.000 0.786 1165 S HN 0.863 nan 8.310 nan 0.000 0.492 1166 R N 0.236 120.539 120.500 -0.329 0.000 2.249 1166 R HA -0.077 4.263 4.340 0.000 0.000 0.230 1166 R C 0.860 177.056 176.300 -0.174 0.000 1.121 1166 R CA 1.462 57.374 56.100 -0.312 0.000 0.997 1166 R CB -0.589 29.321 30.300 -0.649 0.000 0.867 1166 R HN 0.377 nan 8.270 nan 0.000 0.465 1167 F N 1.017 121.022 119.950 0.092 0.000 2.695 1167 F HA 0.381 4.908 4.527 0.000 0.000 0.303 1167 F C 0.702 176.599 175.800 0.161 0.000 1.091 1167 F CA -0.825 57.253 58.000 0.130 0.000 1.300 1167 F CB 0.299 39.342 39.000 0.073 0.000 1.071 1167 F HN -0.159 nan 8.300 nan 0.000 0.578 1168 I N 1.290 122.060 120.570 0.335 0.000 2.598 1168 I HA -0.039 4.131 4.170 0.000 0.000 0.284 1168 I C 0.175 176.470 176.117 0.297 0.000 1.140 1168 I CA 0.243 61.721 61.300 0.297 0.000 1.420 1168 I CB 0.088 38.251 38.000 0.272 0.000 1.387 1168 I HN 0.087 nan 8.210 nan 0.000 0.553 1169 N N 4.199 123.000 118.700 0.167 0.000 2.467 1169 N HA 0.064 4.804 4.740 0.000 0.000 0.262 1169 N C 0.009 175.381 175.510 -0.230 0.000 1.234 1169 N CA -0.554 52.516 53.050 0.033 0.000 0.952 1169 N CB 0.423 38.923 38.487 0.022 0.000 1.158 1169 N HN 0.540 nan 8.380 nan 0.000 0.463 1170 H N 1.659 120.236 119.070 -0.821 0.000 2.764 1170 H HA 0.032 4.588 4.556 0.000 0.000 0.341 1170 H C -1.035 174.082 175.328 -0.352 0.000 1.072 1170 H CA 0.587 55.979 56.048 -1.093 0.000 1.444 1170 H CB 0.361 29.155 29.762 -1.613 0.000 1.458 1170 H HN 0.541 nan 8.280 nan 0.000 0.572 1171 H N 4.167 122.615 119.070 -1.036 0.000 2.806 1171 H HA 0.172 4.727 4.556 -0.000 0.000 0.367 1171 H C 0.033 174.978 175.328 -0.638 0.000 1.136 1171 H CA -0.531 55.168 56.048 -0.582 0.000 1.178 1171 H CB 1.583 31.189 29.762 -0.260 0.000 1.718 1171 H HN 0.701 nan 8.280 nan 0.000 0.540 1172 C N 1.538 120.722 119.300 -0.194 0.000 2.495 1172 C HA 0.084 4.544 4.460 0.000 0.000 0.275 1172 C C 0.809 175.876 174.990 0.127 0.000 1.392 1172 C CA 0.249 59.276 59.018 0.015 0.000 1.766 1172 C CB -0.184 27.558 27.740 0.002 0.000 1.933 1172 C HN 0.546 nan 8.230 nan 0.000 0.519 1173 E N 1.295 121.697 120.200 0.337 0.000 3.170 1173 E HA 0.229 4.579 4.350 0.000 0.000 0.212 1173 E C -2.475 174.139 176.600 0.023 0.000 1.143 1173 E CA -1.405 55.100 56.400 0.175 0.000 1.139 1173 E CB 0.237 30.028 29.700 0.151 0.000 1.346 1173 E HN 0.455 nan 8.360 nan 0.000 0.432 1174 P HA 0.045 nan 4.420 nan 0.000 0.271 1174 P C 0.377 177.648 177.300 -0.047 0.000 1.216 1174 P CA -0.174 62.895 63.100 -0.051 0.000 0.771 1174 P CB 0.737 32.475 31.700 0.064 0.000 0.864 1175 N N 2.360 121.003 118.700 -0.095 0.000 2.461 1175 N HA 0.007 4.747 4.740 0.000 0.000 0.188 1175 N C 0.062 175.598 175.510 0.044 0.000 1.134 1175 N CA 0.560 53.589 53.050 -0.034 0.000 0.878 1175 N CB -0.262 38.184 38.487 -0.069 0.000 0.972 1175 N HN 0.346 nan 8.380 nan 0.000 0.456 1176 L N -0.074 121.201 121.223 0.088 0.000 2.381 1176 L HA 0.595 4.935 4.340 0.000 0.000 0.268 1176 L C -0.938 176.111 176.870 0.297 0.000 0.997 1176 L CA -1.305 53.638 54.840 0.173 0.000 0.818 1176 L CB 2.562 44.663 42.059 0.070 0.000 1.310 1176 L HN -0.169 nan 8.230 nan 0.000 0.416 1177 V N 4.179 124.316 119.914 0.372 0.000 2.540 1177 V HA 0.612 4.732 4.120 0.000 0.000 0.302 1177 V C -2.296 174.084 176.094 0.477 0.000 1.035 1177 V CA -2.100 60.446 62.300 0.410 0.000 0.873 1177 V CB 2.657 34.664 31.823 0.307 0.000 0.992 1177 V HN 0.532 nan 8.190 nan 0.000 0.428 1178 P HA 0.284 nan 4.420 nan 0.000 0.276 1178 P C -1.121 176.249 177.300 0.117 0.000 1.230 1178 P CA 0.046 63.177 63.100 0.053 0.000 0.776 1178 P CB 1.371 33.101 31.700 0.049 0.000 0.888 1179 V N 4.842 124.797 119.914 0.068 0.000 2.588 1179 V HA 0.363 4.483 4.120 0.000 0.000 0.304 1179 V C 0.531 176.624 176.094 -0.002 0.000 1.042 1179 V CA -0.869 61.511 62.300 0.134 0.000 0.877 1179 V CB 1.937 33.929 31.823 0.282 0.000 0.996 1179 V HN 0.428 nan 8.190 nan 0.000 0.425 1180 R N 2.444 122.928 120.500 -0.028 0.000 2.347 1180 R HA 0.642 4.982 4.340 0.000 0.000 0.304 1180 R C -0.896 175.254 176.300 -0.249 0.000 1.072 1180 R CA 0.007 56.013 56.100 -0.156 0.000 0.980 1180 R CB 1.147 31.398 30.300 -0.081 0.000 0.986 1180 R HN 0.569 nan 8.270 nan 0.000 0.448 1181 V N 4.356 123.991 119.914 -0.466 0.000 2.709 1181 V HA 0.493 4.613 4.120 0.000 0.000 0.308 1181 V C -0.944 174.656 176.094 -0.823 0.000 1.062 1181 V CA -0.858 61.179 62.300 -0.438 0.000 0.901 1181 V CB 1.768 33.477 31.823 -0.190 0.000 1.003 1181 V HN 0.506 nan 8.190 nan 0.000 0.425 1182 F N 3.342 123.085 119.950 -0.344 0.000 2.495 1182 F HA 0.733 5.260 4.527 0.000 0.000 0.327 1182 F C 0.536 176.228 175.800 -0.181 0.000 1.103 1182 F CA -0.390 57.406 58.000 -0.339 0.000 0.949 1182 F CB 2.087 40.797 39.000 -0.484 0.000 1.142 1182 F HN 0.417 nan 8.300 nan 0.000 0.457 1183 M N 1.116 120.694 119.600 -0.037 0.000 2.953 1183 M HA 0.324 4.804 4.480 0.000 0.000 0.166 1183 M C 1.728 178.068 176.300 0.067 0.000 2.045 1183 M CA 0.473 55.782 55.300 0.015 0.000 1.492 1183 M CB -0.221 32.354 32.600 -0.042 0.000 1.172 1183 M HN 0.573 nan 8.290 nan 0.000 0.615 1184 A N -0.013 122.834 122.820 0.046 0.000 2.119 1184 A HA 0.025 4.345 4.320 0.000 0.000 0.216 1184 A C 0.435 178.172 177.584 0.255 0.000 1.152 1184 A CA 1.281 53.437 52.037 0.198 0.000 0.708 1184 A CB -0.943 18.149 19.000 0.154 0.000 0.805 1184 A HN 0.739 nan 8.150 nan 0.000 0.460 1185 H N -4.153 115.050 119.070 0.221 0.000 2.949 1185 H HA 0.728 5.284 4.556 0.000 0.000 0.356 1185 H C -0.732 174.780 175.328 0.307 0.000 1.212 1185 H CA -0.948 55.236 56.048 0.226 0.000 1.136 1185 H CB 0.793 30.665 29.762 0.184 0.000 1.869 1185 H HN -0.027 nan 8.280 nan 0.000 0.556 1186 Q N 0.247 120.319 119.800 0.452 0.000 2.215 1186 Q HA 0.137 4.477 4.340 0.000 0.000 0.337 1186 Q C -0.980 175.161 176.000 0.235 0.000 0.887 1186 Q CA -0.393 55.577 55.803 0.278 0.000 1.134 1186 Q CB 0.831 29.696 28.738 0.211 0.000 1.303 1186 Q HN 0.562 nan 8.270 nan 0.000 0.421 1187 D N 1.165 121.902 120.400 0.562 0.000 2.352 1187 D HA 0.062 4.702 4.640 0.000 0.000 0.245 1187 D C 0.833 177.340 176.300 0.345 0.000 1.224 1187 D CA 0.029 54.237 54.000 0.346 0.000 0.879 1187 D CB 0.907 41.873 40.800 0.276 0.000 1.057 1187 D HN 0.365 nan 8.370 nan 0.000 0.491 1188 L N 3.602 124.867 121.223 0.069 0.000 2.362 1188 L HA -0.078 4.262 4.340 0.000 0.000 0.219 1188 L C 2.301 179.260 176.870 0.148 0.000 1.134 1188 L CA 0.567 55.423 54.840 0.026 0.000 0.807 1188 L CB -0.117 41.904 42.059 -0.063 0.000 0.927 1188 L HN 0.261 nan 8.230 nan 0.000 0.447 1189 R N -0.299 120.167 120.500 -0.057 0.000 2.237 1189 R HA -0.053 4.287 4.340 0.000 0.000 0.219 1189 R C -0.071 175.853 176.300 -0.626 0.000 1.080 1189 R CA 0.833 56.677 56.100 -0.426 0.000 0.995 1189 R CB 0.010 29.782 30.300 -0.880 0.000 0.875 1189 R HN 0.164 nan 8.270 nan 0.000 0.462 1190 F N 1.434 121.524 119.950 0.234 0.000 2.523 1190 F HA 0.324 4.851 4.527 -0.000 0.000 0.322 1190 F C -2.132 173.787 175.800 0.199 0.000 1.361 1190 F CA -3.231 54.877 58.000 0.179 0.000 1.151 1190 F CB 0.777 39.815 39.000 0.063 0.000 1.391 1190 F HN -0.191 nan 8.300 nan 0.000 0.566 1191 P HA 0.183 nan 4.420 nan 0.000 0.272 1191 P C -0.261 176.857 177.300 -0.303 0.000 1.230 1191 P CA -0.282 62.498 63.100 -0.533 0.000 0.788 1191 P CB 1.166 32.647 31.700 -0.365 0.000 0.949 1192 R N 1.197 121.429 120.500 -0.448 0.000 2.486 1192 R HA 0.522 4.862 4.340 0.000 0.000 0.286 1192 R C -0.150 175.959 176.300 -0.320 0.000 0.999 1192 R CA -0.905 55.026 56.100 -0.283 0.000 0.993 1192 R CB 0.805 30.959 30.300 -0.244 0.000 1.084 1192 R HN 0.419 nan 8.270 nan 0.000 0.487 1193 I N 2.445 122.813 120.570 -0.337 0.000 2.330 1193 I HA 0.285 4.455 4.170 0.000 0.000 0.286 1193 I C -0.080 175.722 176.117 -0.525 0.000 1.025 1193 I CA -0.501 60.490 61.300 -0.515 0.000 1.197 1193 I CB 0.953 38.413 38.000 -0.900 0.000 1.358 1193 I HN 0.626 nan 8.210 nan 0.000 0.467 1194 A N 7.178 129.782 122.820 -0.360 0.000 2.271 1194 A HA 0.728 5.048 4.320 0.000 0.000 0.317 1194 A C -0.825 176.635 177.584 -0.207 0.000 1.245 1194 A CA -0.404 51.541 52.037 -0.153 0.000 0.857 1194 A CB 0.300 19.303 19.000 0.006 0.000 1.175 1194 A HN 0.395 nan 8.150 nan 0.000 0.512 1195 F N 1.905 121.834 119.950 -0.035 0.000 2.420 1195 F HA 0.515 5.042 4.527 0.000 0.000 0.352 1195 F C -0.170 175.526 175.800 -0.172 0.000 1.108 1195 F CA -0.003 57.957 58.000 -0.066 0.000 1.162 1195 F CB 0.589 39.508 39.000 -0.135 0.000 1.118 1195 F HN 0.443 nan 8.300 nan 0.000 0.510 1196 F N 0.890 120.982 119.950 0.237 0.000 2.480 1196 F HA 0.398 4.925 4.527 -0.000 0.000 0.329 1196 F C 0.324 176.189 175.800 0.108 0.000 1.091 1196 F CA -1.054 57.030 58.000 0.140 0.000 0.972 1196 F CB 1.716 40.748 39.000 0.054 0.000 1.150 1196 F HN 0.405 nan 8.300 nan 0.000 0.467 1197 S N -0.445 115.389 115.700 0.223 0.000 2.549 1197 S HA 0.089 4.559 4.470 0.000 0.000 0.286 1197 S C 0.840 175.531 174.600 0.151 0.000 1.314 1197 S CA 0.033 58.319 58.200 0.144 0.000 1.062 1197 S CB 0.919 64.170 63.200 0.085 0.000 0.865 1197 S HN 0.844 nan 8.310 nan 0.000 0.498 1198 T N -0.334 114.291 114.554 0.118 0.000 3.060 1198 T HA 0.270 4.620 4.350 0.000 0.000 0.249 1198 T C 0.482 175.227 174.700 0.075 0.000 1.079 1198 T CA -0.275 61.889 62.100 0.108 0.000 1.013 1198 T CB -0.489 68.442 68.868 0.106 0.000 0.975 1198 T HN 0.981 nan 8.240 nan 0.000 0.518 1199 R N -0.878 119.657 120.500 0.060 0.000 2.764 1199 R HA 0.577 4.917 4.340 0.000 0.000 0.276 1199 R C -1.702 174.619 176.300 0.036 0.000 1.021 1199 R CA -1.236 54.890 56.100 0.043 0.000 0.870 1199 R CB 0.069 30.386 30.300 0.027 0.000 1.293 1199 R HN 0.057 nan 8.270 nan 0.000 0.469 1200 L N 1.725 122.965 121.223 0.028 0.000 2.513 1200 L HA 0.291 4.631 4.340 0.000 0.000 0.272 1200 L C -0.702 176.172 176.870 0.008 0.000 1.187 1200 L CA 0.563 55.415 54.840 0.020 0.000 0.895 1200 L CB 0.155 42.224 42.059 0.017 0.000 1.147 1200 L HN 0.482 nan 8.230 nan 0.000 0.483 1201 I N 5.752 126.325 120.570 0.005 0.000 2.312 1201 I HA 0.252 4.422 4.170 0.000 0.000 0.290 1201 I C 0.205 176.316 176.117 -0.010 0.000 1.008 1201 I CA -0.536 60.759 61.300 -0.008 0.000 1.226 1201 I CB 0.764 38.758 38.000 -0.010 0.000 1.371 1201 I HN 0.635 nan 8.210 nan 0.000 0.468 1202 E N 4.650 124.841 120.200 -0.014 0.000 2.366 1202 E HA 0.383 4.733 4.350 0.000 0.000 0.266 1202 E C 0.083 176.669 176.600 -0.023 0.000 1.051 1202 E CA -0.632 55.759 56.400 -0.015 0.000 0.884 1202 E CB 1.219 30.911 29.700 -0.014 0.000 1.006 1202 E HN 0.694 nan 8.360 nan 0.000 0.417 1203 A N 1.679 124.485 122.820 -0.023 0.000 2.567 1203 A HA 0.295 4.615 4.320 0.000 0.000 0.240 1203 A C 1.297 178.853 177.584 -0.046 0.000 1.053 1203 A CA 0.915 52.933 52.037 -0.033 0.000 0.755 1203 A CB -0.535 18.448 19.000 -0.028 0.000 0.978 1203 A HN 0.858 nan 8.150 nan 0.000 0.507 1204 G N 1.060 109.820 108.800 -0.068 0.000 2.241 1204 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 1204 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 1204 G C 0.270 175.104 174.900 -0.110 0.000 0.998 1204 G CA 0.466 45.505 45.100 -0.102 0.000 0.621 1204 G HN 1.069 nan 8.290 nan 0.000 0.519 1205 E N 0.978 121.139 120.200 -0.065 0.000 2.373 1205 E HA 0.385 4.735 4.350 0.000 0.000 0.267 1205 E C 0.478 177.066 176.600 -0.019 0.000 1.032 1205 E CA -0.388 55.988 56.400 -0.040 0.000 0.889 1205 E CB 0.336 30.019 29.700 -0.029 0.000 0.984 1205 E HN 0.426 nan 8.360 nan 0.000 0.425 1206 Q N 3.949 123.770 119.800 0.034 0.000 2.313 1206 Q HA 0.133 4.473 4.340 0.000 0.000 0.266 1206 Q C -0.580 175.462 176.000 0.070 0.000 0.989 1206 Q CA -0.366 55.513 55.803 0.126 0.000 0.890 1206 Q CB 0.615 29.493 28.738 0.234 0.000 1.200 1206 Q HN 0.527 nan 8.270 nan 0.000 0.396 1207 L N 2.835 124.109 121.223 0.085 0.000 2.426 1207 L HA 0.484 4.824 4.340 0.000 0.000 0.271 1207 L C 0.613 177.512 176.870 0.048 0.000 1.169 1207 L CA -0.137 54.726 54.840 0.039 0.000 0.836 1207 L CB 0.604 42.681 42.059 0.030 0.000 1.112 1207 L HN 0.780 nan 8.230 nan 0.000 0.465 1208 G N 2.226 111.033 108.800 0.010 0.000 2.718 1208 G HA2 0.633 4.593 3.960 0.000 0.000 0.295 1208 G HA3 0.633 4.593 3.960 0.000 0.000 0.295 1208 G C -1.582 173.357 174.900 0.066 0.000 1.421 1208 G CA -0.470 44.639 45.100 0.016 0.000 0.902 1208 G HN 0.517 nan 8.290 nan 0.000 0.501 1209 F N -0.272 119.635 119.950 -0.071 0.000 2.650 1209 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 1209 F C -1.115 174.707 175.800 0.037 0.000 1.091 1209 F CA -1.482 56.526 58.000 0.012 0.000 0.962 1209 F CB 2.103 41.120 39.000 0.029 0.000 1.363 1209 F HN 0.364 nan 8.300 nan 0.000 0.482 1210 D N 1.340 121.849 120.400 0.181 0.000 2.339 1210 D HA 0.133 4.773 4.640 0.000 0.000 0.241 1210 D C 0.430 176.937 176.300 0.344 0.000 1.183 1210 D CA -0.098 53.972 54.000 0.117 0.000 0.859 1210 D CB 0.363 41.296 40.800 0.222 0.000 1.067 1210 D HN 0.533 nan 8.370 nan 0.000 0.484 1211 Y N 2.979 123.355 120.300 0.127 0.000 2.483 1211 Y HA 0.080 4.630 4.550 0.000 0.000 0.291 1211 Y C 1.852 177.741 175.900 -0.019 0.000 1.143 1211 Y CA 0.775 58.761 58.100 -0.189 0.000 1.289 1211 Y CB -0.711 37.320 38.460 -0.716 0.000 0.983 1211 Y HN 0.663 nan 8.280 nan 0.000 0.556 1212 G N -0.051 108.945 108.800 0.326 0.000 2.746 1212 G HA2 -0.212 3.748 3.960 0.000 0.000 0.685 1212 G HA3 -0.212 3.748 3.960 0.000 0.000 0.685 1212 G C 0.554 175.612 174.900 0.265 0.000 1.350 1212 G CA -0.170 45.081 45.100 0.252 0.000 0.837 1212 G HN 0.131 nan 8.290 nan 0.000 0.564 1213 E N 0.022 120.356 120.200 0.223 0.000 2.106 1213 E HA -0.118 4.232 4.350 0.000 0.000 0.192 1213 E C 2.484 179.180 176.600 0.160 0.000 0.984 1213 E CA 1.089 57.625 56.400 0.227 0.000 0.806 1213 E CB -0.108 29.702 29.700 0.183 0.000 0.750 1213 E HN 0.561 nan 8.360 nan 0.000 0.458 1214 R N 0.267 120.825 120.500 0.097 0.000 2.091 1214 R HA -0.155 4.185 4.340 0.000 0.000 0.238 1214 R C 2.269 178.574 176.300 0.007 0.000 1.136 1214 R CA 1.092 57.215 56.100 0.039 0.000 0.959 1214 R CB -0.431 29.874 30.300 0.008 0.000 0.856 1214 R HN 0.161 nan 8.270 nan 0.000 0.437 1215 F N -0.315 119.546 119.950 -0.149 0.000 2.102 1215 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 1215 F C 1.572 177.144 175.800 -0.380 0.000 1.105 1215 F CA 1.771 59.586 58.000 -0.307 0.000 1.239 1215 F CB -0.352 38.403 39.000 -0.409 0.000 0.991 1215 F HN 0.046 nan 8.300 nan 0.000 0.474 1216 W N 0.468 121.748 121.300 -0.033 0.000 2.518 1216 W HA -0.056 4.604 4.660 0.000 0.000 0.273 1216 W C 2.151 178.585 176.519 -0.141 0.000 1.247 1216 W CA 0.888 58.124 57.345 -0.182 0.000 1.288 1216 W CB -0.499 28.702 29.460 -0.431 0.000 1.107 1216 W HN 0.049 nan 8.180 nan 0.000 0.586 1217 D N 0.317 120.780 120.400 0.105 0.000 2.265 1217 D HA -0.206 4.434 4.640 0.000 0.000 0.208 1217 D C 1.885 178.163 176.300 -0.037 0.000 0.977 1217 D CA 1.277 55.306 54.000 0.047 0.000 0.871 1217 D CB -0.048 40.775 40.800 0.038 0.000 0.925 1217 D HN 0.088 nan 8.370 nan 0.000 0.485 1218 I N -0.851 119.632 120.570 -0.146 0.000 3.445 1218 I HA 0.093 4.263 4.170 0.000 0.000 0.288 1218 I C 1.917 177.875 176.117 -0.265 0.000 1.198 1218 I CA 0.902 62.082 61.300 -0.200 0.000 1.417 1218 I CB -0.445 37.415 38.000 -0.234 0.000 1.205 1218 I HN -0.008 nan 8.210 nan 0.000 0.448 1219 K N 1.396 121.520 120.400 -0.460 0.000 2.418 1219 K HA 0.271 4.591 4.320 0.000 0.000 0.195 1219 K C 1.195 177.751 176.600 -0.074 0.000 1.035 1219 K CA 0.706 56.696 56.287 -0.494 0.000 1.003 1219 K CB -1.223 nan 32.500 nan 0.000 0.793 1219 K HN 0.553 nan 8.250 nan 0.000 0.494 1225 C N 3.256 122.438 119.300 -0.196 0.000 2.653 1225 C HA 0.447 4.907 4.460 0.000 0.000 0.421 1225 C C 1.330 176.277 174.990 -0.073 0.000 1.334 1225 C CA 0.185 59.096 59.018 -0.179 0.000 1.885 1225 C CB -0.546 26.857 27.740 -0.562 0.000 2.645 1225 C HN 0.978 nan 8.230 nan 0.000 0.601 1226 R N 3.235 123.731 120.500 -0.007 0.000 2.577 1226 R HA 0.114 4.454 4.340 0.000 0.000 0.344 1226 R C 1.792 178.054 176.300 -0.062 0.000 1.037 1226 R CA 0.354 56.438 56.100 -0.026 0.000 1.102 1226 R CB -0.232 30.071 30.300 0.006 0.000 1.313 1226 R HN 1.008 nan 8.270 nan 0.000 0.561 1227 C N -1.215 118.013 119.300 -0.119 0.000 2.410 1227 C HA 0.064 4.524 4.460 0.000 0.000 0.281 1227 C C 1.655 176.503 174.990 -0.235 0.000 1.318 1227 C CA 0.608 59.470 59.018 -0.261 0.000 1.776 1227 C CB -0.957 26.453 27.740 -0.550 0.000 1.942 1227 C HN 0.652 nan 8.230 nan 0.000 0.508 1228 G N 0.494 109.200 108.800 -0.158 0.000 2.143 1228 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 1228 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 1228 G C 0.190 175.039 174.900 -0.085 0.000 0.991 1228 G CA 0.668 45.714 45.100 -0.090 0.000 0.689 1228 G HN 1.256 nan 8.290 nan 0.000 0.522 1229 S N 0.375 115.984 115.700 -0.153 0.000 2.531 1229 S HA 0.491 4.961 4.470 0.000 0.000 0.279 1229 S C 0.158 174.727 174.600 -0.053 0.000 1.305 1229 S CA -0.387 57.765 58.200 -0.080 0.000 1.058 1229 S CB 1.044 64.177 63.200 -0.112 0.000 0.899 1229 S HN 0.091 nan 8.310 nan 0.000 0.493 1230 P HA -0.068 nan 4.420 nan 0.000 0.217 1230 P C 0.517 177.797 177.300 -0.033 0.000 1.148 1230 P CA 1.155 64.242 63.100 -0.023 0.000 0.828 1230 P CB 0.182 31.878 31.700 -0.007 0.000 0.783 1231 K N -1.007 119.377 120.400 -0.027 0.000 2.577 1231 K HA 0.109 4.429 4.320 0.000 0.000 0.210 1231 K C -0.019 176.540 176.600 -0.069 0.000 1.048 1231 K CA -0.382 55.882 56.287 -0.038 0.000 1.188 1231 K CB -0.800 31.692 32.500 -0.013 0.000 0.910 1231 K HN 0.152 nan 8.250 nan 0.000 0.483 1232 C N 1.330 120.572 119.300 -0.096 0.000 2.633 1232 C HA 0.114 4.574 4.460 0.000 0.000 0.415 1232 C C 1.448 176.317 174.990 -0.202 0.000 1.393 1232 C CA -0.028 58.904 59.018 -0.143 0.000 1.700 1232 C CB -0.425 27.221 27.740 -0.157 0.000 2.541 1232 C HN 0.523 nan 8.230 nan 0.000 0.603 1233 R N 1.807 122.127 120.500 -0.301 0.000 2.334 1233 R HA 0.135 4.475 4.340 0.000 0.000 0.216 1233 R C 0.230 176.031 176.300 -0.832 0.000 0.905 1233 R CA 0.396 56.181 56.100 -0.525 0.000 1.064 1233 R CB 0.036 29.987 30.300 -0.582 0.000 1.046 1233 R HN 0.894 nan 8.270 nan 0.000 0.508 1234 H N -1.657 117.177 119.070 -0.393 0.000 2.985 1234 H HA 0.293 4.849 4.556 -0.000 0.000 0.246 1234 H C 0.203 175.231 175.328 -0.499 0.000 1.181 1234 H CA -0.009 55.676 56.048 -0.605 0.000 0.972 1234 H CB 0.995 29.954 29.762 -1.339 0.000 2.016 1234 H HN 0.149 nan 8.280 nan 0.000 0.672 1235 S N 0.000 115.561 115.700 -0.232 0.000 2.498 1235 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1235 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 1235 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517