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 3q71_1_A DATA FIRST_RESID 989 DATA SEQUENCE GTENLYFQSM GKTSWEKGSL VSPGGLQMLL VKEGVQNAKT DVVVNSVPLD DATA SEQUENCE LVLSRGPLSK SLLEKAGPEL QEELDTVGQG VAVSMGTVLK TSSWNLDCRY DATA SEQUENCE VLHVVAPEWR NGSTSSLKIM EDIIRECMEI TESLSLKSIA FPAIGTGNLG DATA SEQUENCE FPKNIFAELI ISEVFKFSSK NQLKTLQEVH FLLHPSDHEN IQAFSDEFAR DATA SEQUENCE RAN 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 989 G HA2 0.000 nan 3.960 nan 0.000 0.244 989 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 989 G C 0.000 174.916 174.900 0.027 0.000 0.946 989 G CA 0.000 45.109 45.100 0.015 0.000 0.502 990 T N -1.700 112.869 114.554 0.026 0.000 3.007 990 T HA -0.066 4.286 4.350 0.003 0.000 0.270 990 T C 1.626 176.345 174.700 0.031 0.000 1.107 990 T CA 1.984 64.104 62.100 0.032 0.000 1.118 990 T CB -0.040 68.837 68.868 0.014 0.000 0.889 990 T HN 0.659 nan 8.240 nan 0.000 0.506 991 E N 1.843 122.054 120.200 0.018 0.000 2.481 991 E HA -0.024 4.328 4.350 0.003 0.000 0.195 991 E C 0.539 177.147 176.600 0.014 0.000 1.047 991 E CA -0.038 56.368 56.400 0.011 0.000 0.867 991 E CB -0.711 28.989 29.700 -0.000 0.000 0.858 991 E HN 0.685 nan 8.360 nan 0.000 0.513 992 N N 1.438 120.148 118.700 0.017 0.000 2.399 992 N HA 0.098 4.840 4.740 0.003 0.000 0.259 992 N C -0.327 175.216 175.510 0.056 0.000 1.160 992 N CA -0.242 52.808 53.050 0.001 0.000 0.946 992 N CB 0.386 38.855 38.487 -0.030 0.000 1.156 992 N HN 0.041 nan 8.380 nan 0.000 0.489 993 L N 3.381 124.632 121.223 0.048 0.000 2.473 993 L HA 0.126 4.468 4.340 0.003 0.000 0.268 993 L C -0.031 176.939 176.870 0.166 0.000 1.215 993 L CA -0.101 54.813 54.840 0.125 0.000 0.823 993 L CB 0.305 42.409 42.059 0.075 0.000 1.099 993 L HN 0.504 nan 8.230 nan 0.000 0.483 994 Y N 0.562 120.897 120.300 0.058 0.000 2.432 994 Y HA 0.441 4.993 4.550 0.004 0.000 0.322 994 Y C 0.007 176.020 175.900 0.188 0.000 1.246 994 Y CA -0.690 57.453 58.100 0.073 0.000 1.268 994 Y CB 1.580 40.078 38.460 0.063 0.000 1.276 994 Y HN 0.365 nan 8.280 nan 0.000 0.499 995 F N -0.570 119.566 119.950 0.311 0.000 2.546 995 F HA 0.505 5.034 4.527 0.002 0.000 0.320 995 F C -0.724 175.231 175.800 0.259 0.000 1.076 995 F CA -1.419 56.735 58.000 0.256 0.000 0.928 995 F CB 1.148 40.265 39.000 0.196 0.000 1.189 995 F HN 0.363 nan 8.300 nan 0.000 0.465 996 Q N 2.551 122.526 119.800 0.291 0.000 2.296 996 Q HA 0.305 4.647 4.340 0.003 0.000 0.262 996 Q C -0.350 175.653 176.000 0.005 0.000 0.981 996 Q CA -0.407 55.289 55.803 -0.179 0.000 0.905 996 Q CB 0.959 29.569 28.738 -0.214 0.000 1.186 996 Q HN 0.923 nan 8.270 nan 0.000 0.399 997 S N 4.161 119.756 115.700 -0.175 0.000 2.566 997 S HA -0.045 4.427 4.470 0.003 0.000 0.280 997 S C 1.263 175.836 174.600 -0.044 0.000 1.343 997 S CA -0.035 58.159 58.200 -0.009 0.000 1.036 997 S CB 0.469 63.610 63.200 -0.098 0.000 0.866 997 S HN 0.763 nan 8.310 nan 0.000 0.526 998 M N 2.074 121.687 119.600 0.022 0.000 2.213 998 M HA -0.086 4.396 4.480 0.003 0.000 0.263 998 M C 2.286 178.560 176.300 -0.043 0.000 1.062 998 M CA 1.512 56.809 55.300 -0.004 0.000 1.105 998 M CB -0.755 31.850 32.600 0.007 0.000 1.385 998 M HN 0.899 nan 8.290 nan 0.000 0.417 999 G N -0.350 108.415 108.800 -0.059 0.000 2.559 999 G HA2 -0.145 3.817 3.960 0.003 0.000 0.216 999 G HA3 -0.145 3.817 3.960 0.003 0.000 0.216 999 G C 0.879 175.707 174.900 -0.119 0.000 1.126 999 G CA 0.629 45.686 45.100 -0.072 0.000 0.778 999 G HN 0.484 nan 8.290 nan 0.000 0.543 1000 K N -1.928 118.351 120.400 -0.200 0.000 3.547 1000 K HA -0.211 4.111 4.320 0.003 0.000 0.309 1000 K C 1.560 177.899 176.600 -0.435 0.000 1.324 1000 K CA 1.508 57.614 56.287 -0.302 0.000 0.988 1000 K CB -1.923 30.491 32.500 -0.143 0.000 1.261 1000 K HN 0.540 nan 8.250 nan 0.000 0.444 1001 T N -2.237 112.117 114.554 -0.334 0.000 3.105 1001 T HA 0.262 4.614 4.350 0.003 0.000 0.253 1001 T C 0.316 174.851 174.700 -0.276 0.000 1.047 1001 T CA 0.272 62.230 62.100 -0.237 0.000 0.944 1001 T CB 0.270 69.094 68.868 -0.073 0.000 1.016 1001 T HN 0.269 nan 8.240 nan 0.000 0.544 1002 S N -0.637 114.732 115.700 -0.552 0.000 2.607 1002 S HA 0.740 5.212 4.470 0.003 0.000 0.273 1002 S C -1.860 172.433 174.600 -0.512 0.000 1.148 1002 S CA -1.115 56.923 58.200 -0.271 0.000 0.833 1002 S CB 1.356 64.517 63.200 -0.065 0.000 1.130 1002 S HN 0.434 nan 8.310 nan 0.000 0.470 1003 W N 0.481 121.777 121.300 -0.008 0.000 3.022 1003 W HA 0.496 5.157 4.660 0.001 0.000 0.335 1003 W C -0.715 175.815 176.519 0.019 0.000 1.133 1003 W CA -0.523 56.819 57.345 -0.006 0.000 1.219 1003 W CB 2.193 31.669 29.460 0.027 0.000 1.409 1003 W HN 0.776 nan 8.180 nan 0.000 0.507 1004 E N 1.544 121.669 120.200 -0.125 0.000 2.238 1004 E HA 0.292 4.644 4.350 0.003 0.000 0.267 1004 E C -0.578 175.619 176.600 -0.671 0.000 0.887 1004 E CA -1.115 55.042 56.400 -0.404 0.000 0.769 1004 E CB 2.844 32.142 29.700 -0.672 0.000 1.187 1004 E HN 0.125 nan 8.360 nan 0.000 0.416 1005 K N 0.757 120.700 120.400 -0.761 0.000 2.485 1005 K HA 0.040 4.362 4.320 0.003 0.000 0.277 1005 K C 0.593 177.052 176.600 -0.235 0.000 0.990 1005 K CA 0.089 55.863 56.287 -0.856 0.000 0.994 1005 K CB 0.293 32.481 32.500 -0.520 0.000 0.906 1005 K HN 0.654 nan 8.250 nan 0.000 0.488 1006 G N 1.464 110.204 108.800 -0.100 0.000 2.852 1006 G HA2 0.067 4.029 3.960 0.003 0.000 0.280 1006 G HA3 0.067 4.029 3.960 0.003 0.000 0.280 1006 G C -0.387 174.681 174.900 0.281 0.000 0.731 1006 G CA 0.062 45.281 45.100 0.199 0.000 2.037 1006 G HN 0.322 nan 8.290 nan 0.000 0.560 1007 S N 1.510 117.504 115.700 0.489 0.000 2.614 1007 S HA 0.667 5.139 4.470 0.003 0.000 0.275 1007 S C -0.813 173.997 174.600 0.351 0.000 1.161 1007 S CA -0.715 57.709 58.200 0.373 0.000 0.969 1007 S CB 0.842 64.128 63.200 0.143 0.000 1.059 1007 S HN 0.349 nan 8.310 nan 0.000 0.482 1008 L N 4.144 125.484 121.223 0.195 0.000 2.386 1008 L HA 0.719 5.061 4.340 0.003 0.000 0.271 1008 L C -1.064 175.788 176.870 -0.030 0.000 0.993 1008 L CA -1.009 53.843 54.840 0.020 0.000 0.819 1008 L CB 2.269 44.197 42.059 -0.219 0.000 1.294 1008 L HN 0.413 nan 8.230 nan 0.000 0.414 1009 V N 1.317 121.231 119.914 -0.001 0.000 2.409 1009 V HA 0.323 4.445 4.120 0.003 0.000 0.291 1009 V C 0.348 176.431 176.094 -0.019 0.000 1.020 1009 V CA -0.664 61.616 62.300 -0.034 0.000 0.848 1009 V CB 1.760 33.587 31.823 0.007 0.000 0.990 1009 V HN 0.921 nan 8.190 nan 0.000 0.430 1010 S N 5.502 121.123 115.700 -0.131 0.000 2.580 1010 S HA 0.228 4.700 4.470 0.003 0.000 0.266 1010 S C -1.490 173.141 174.600 0.051 0.000 1.354 1010 S CA -0.569 57.617 58.200 -0.024 0.000 1.008 1010 S CB 0.634 63.738 63.200 -0.161 0.000 0.898 1010 S HN 0.554 nan 8.310 nan 0.000 0.555 1011 P HA 0.023 nan 4.420 nan 0.000 0.216 1011 P C 1.585 178.902 177.300 0.029 0.000 1.150 1011 P CA 1.588 64.723 63.100 0.059 0.000 0.837 1011 P CB -0.510 31.228 31.700 0.063 0.000 0.786 1012 G N -1.565 107.247 108.800 0.020 0.000 2.559 1012 G HA2 0.128 4.090 3.960 0.003 0.000 0.216 1012 G HA3 0.128 4.090 3.960 0.003 0.000 0.216 1012 G C 1.127 176.024 174.900 -0.005 0.000 1.126 1012 G CA 0.659 45.759 45.100 -0.000 0.000 0.778 1012 G HN 0.469 nan 8.290 nan 0.000 0.543 1013 G N -1.409 107.387 108.800 -0.007 0.000 2.163 1013 G HA2 -0.176 3.786 3.960 0.003 0.000 0.213 1013 G HA3 -0.176 3.786 3.960 0.003 0.000 0.213 1013 G C 0.159 175.049 174.900 -0.017 0.000 0.991 1013 G CA 0.069 45.165 45.100 -0.007 0.000 0.653 1013 G HN 0.657 nan 8.290 nan 0.000 0.518 1014 L N 1.571 122.773 121.223 -0.036 0.000 2.313 1014 L HA 0.632 4.974 4.340 0.003 0.000 0.282 1014 L C 0.510 177.328 176.870 -0.087 0.000 1.092 1014 L CA -0.352 54.464 54.840 -0.041 0.000 0.831 1014 L CB 1.157 43.202 42.059 -0.025 0.000 1.159 1014 L HN 0.364 nan 8.230 nan 0.000 0.442 1015 Q N 4.845 124.613 119.800 -0.052 0.000 2.243 1015 Q HA 0.504 4.846 4.340 0.003 0.000 0.252 1015 Q C -1.242 174.713 176.000 -0.076 0.000 0.909 1015 Q CA -0.455 55.315 55.803 -0.056 0.000 0.922 1015 Q CB 1.156 29.881 28.738 -0.021 0.000 1.215 1015 Q HN 0.734 nan 8.270 nan 0.000 0.427 1016 M N 4.117 123.673 119.600 -0.074 0.000 2.294 1016 M HA 0.461 4.943 4.480 0.003 0.000 0.335 1016 M C -1.226 175.156 176.300 0.135 0.000 1.079 1016 M CA -0.471 54.797 55.300 -0.053 0.000 0.982 1016 M CB 1.636 34.245 32.600 0.015 0.000 1.651 1016 M HN 0.485 nan 8.290 nan 0.000 0.437 1017 L N 3.807 125.029 121.223 -0.002 0.000 2.386 1017 L HA 0.589 4.931 4.340 0.003 0.000 0.271 1017 L C -1.091 175.777 176.870 -0.003 0.000 0.993 1017 L CA -0.717 54.106 54.840 -0.028 0.000 0.819 1017 L CB 2.035 43.866 42.059 -0.380 0.000 1.294 1017 L HN 0.610 nan 8.230 nan 0.000 0.414 1018 L N 4.070 125.240 121.223 -0.088 0.000 2.260 1018 L HA 0.499 4.841 4.340 0.003 0.000 0.289 1018 L C -0.765 176.052 176.870 -0.089 0.000 1.057 1018 L CA -0.535 54.212 54.840 -0.155 0.000 0.811 1018 L CB 1.438 43.270 42.059 -0.377 0.000 1.184 1018 L HN 0.297 nan 8.230 nan 0.000 0.429 1019 V N 4.017 123.901 119.914 -0.050 0.000 2.540 1019 V HA 0.319 4.441 4.120 0.003 0.000 0.302 1019 V C -0.049 176.029 176.094 -0.026 0.000 1.035 1019 V CA -0.891 61.391 62.300 -0.029 0.000 0.873 1019 V CB 2.216 34.043 31.823 0.006 0.000 0.992 1019 V HN 0.585 nan 8.190 nan 0.000 0.428 1020 K N 5.551 125.939 120.400 -0.020 0.000 2.347 1020 K HA 0.545 4.867 4.320 0.003 0.000 0.262 1020 K C -0.508 176.063 176.600 -0.049 0.000 1.052 1020 K CA -0.139 56.130 56.287 -0.029 0.000 0.946 1020 K CB 0.660 33.156 32.500 -0.006 0.000 1.220 1020 K HN 1.024 nan 8.250 nan 0.000 0.450 1021 E N 1.593 121.749 120.200 -0.074 0.000 2.403 1021 E HA 0.258 4.610 4.350 0.003 0.000 0.280 1021 E C -0.812 175.710 176.600 -0.130 0.000 1.101 1021 E CA -1.293 55.046 56.400 -0.101 0.000 0.856 1021 E CB 0.282 29.951 29.700 -0.053 0.000 1.303 1021 E HN 0.402 nan 8.360 nan 0.000 0.441 1022 G N 0.609 109.310 108.800 -0.165 0.000 2.398 1022 G HA2 0.206 4.168 3.960 0.003 0.000 0.246 1022 G HA3 0.206 4.168 3.960 0.003 0.000 0.246 1022 G C 0.755 175.632 174.900 -0.039 0.000 1.289 1022 G CA -0.054 44.977 45.100 -0.115 0.000 0.869 1022 G HN 0.441 nan 8.290 nan 0.000 0.543 1023 V N 2.294 122.207 119.914 -0.002 0.000 2.453 1023 V HA -0.205 3.917 4.120 0.003 0.000 0.252 1023 V C 2.858 178.945 176.094 -0.012 0.000 1.068 1023 V CA 2.694 64.992 62.300 -0.004 0.000 1.070 1023 V CB -0.308 31.520 31.823 0.008 0.000 0.664 1023 V HN 0.906 nan 8.190 nan 0.000 0.461 1024 Q N -0.505 119.293 119.800 -0.003 0.000 2.364 1024 Q HA -0.194 4.148 4.340 0.003 0.000 0.209 1024 Q C 1.105 177.097 176.000 -0.013 0.000 0.977 1024 Q CA 1.806 57.607 55.803 -0.002 0.000 0.885 1024 Q CB -0.700 28.043 28.738 0.007 0.000 0.941 1024 Q HN 0.675 nan 8.270 nan 0.000 0.464 1025 N N 0.727 119.413 118.700 -0.023 0.000 2.203 1025 N HA 0.234 4.976 4.740 0.003 0.000 0.207 1025 N C -0.209 175.283 175.510 -0.030 0.000 1.130 1025 N CA 0.474 53.508 53.050 -0.026 0.000 0.861 1025 N CB 0.703 39.172 38.487 -0.030 0.000 1.005 1025 N HN 0.287 nan 8.380 nan 0.000 0.507 1026 A N 1.010 123.808 122.820 -0.037 0.000 2.540 1026 A HA 0.074 4.396 4.320 0.003 0.000 0.239 1026 A C 0.955 178.496 177.584 -0.072 0.000 1.061 1026 A CA 0.437 52.441 52.037 -0.055 0.000 0.758 1026 A CB 0.383 19.339 19.000 -0.074 0.000 0.991 1026 A HN 0.115 nan 8.150 nan 0.000 0.502 1027 K N 1.041 121.390 120.400 -0.085 0.000 2.478 1027 K HA 0.087 4.409 4.320 0.003 0.000 0.205 1027 K C 0.416 176.928 176.600 -0.146 0.000 1.033 1027 K CA 0.357 56.588 56.287 -0.093 0.000 1.091 1027 K CB 0.372 32.838 32.500 -0.056 0.000 0.844 1027 K HN 0.945 nan 8.250 nan 0.000 0.507 1028 T N -1.361 113.058 114.554 -0.224 0.000 2.766 1028 T HA 0.056 4.408 4.350 0.003 0.000 0.295 1028 T C 0.892 175.475 174.700 -0.196 0.000 1.024 1028 T CA -0.425 61.501 62.100 -0.290 0.000 1.018 1028 T CB 0.919 69.526 68.868 -0.436 0.000 1.002 1028 T HN -0.091 nan 8.240 nan 0.000 0.532 1029 D N -0.000 120.298 120.400 -0.169 0.000 2.117 1029 D HA 0.018 4.660 4.640 0.003 0.000 0.198 1029 D C 0.644 176.877 176.300 -0.112 0.000 0.982 1029 D CA 0.975 54.898 54.000 -0.128 0.000 0.828 1029 D CB -0.085 40.669 40.800 -0.077 0.000 0.967 1029 D HN 0.352 nan 8.370 nan 0.000 0.464 1030 V N 0.814 120.652 119.914 -0.127 0.000 2.680 1030 V HA 0.403 4.525 4.120 0.003 0.000 0.309 1030 V C -0.035 175.942 176.094 -0.196 0.000 1.052 1030 V CA -0.796 61.434 62.300 -0.118 0.000 0.908 1030 V CB 2.796 34.550 31.823 -0.114 0.000 1.001 1030 V HN -0.261 nan 8.190 nan 0.000 0.431 1031 V N 4.146 123.954 119.914 -0.178 0.000 2.735 1031 V HA 0.552 4.674 4.120 0.003 0.000 0.310 1031 V C -0.426 175.532 176.094 -0.226 0.000 1.061 1031 V CA -0.687 61.493 62.300 -0.200 0.000 0.913 1031 V CB 2.260 33.999 31.823 -0.140 0.000 1.005 1031 V HN 0.601 nan 8.190 nan 0.000 0.428 1032 V N 3.559 123.327 119.914 -0.244 0.000 2.435 1032 V HA 0.524 4.646 4.120 0.003 0.000 0.290 1032 V C -0.241 175.785 176.094 -0.114 0.000 1.030 1032 V CA -0.512 61.667 62.300 -0.202 0.000 0.881 1032 V CB 1.775 33.458 31.823 -0.234 0.000 0.983 1032 V HN 0.924 nan 8.190 nan 0.000 0.445 1033 N N 2.242 120.864 118.700 -0.130 0.000 2.269 1033 N HA 0.532 5.274 4.740 0.003 0.000 0.304 1033 N C -0.624 174.893 175.510 0.011 0.000 1.072 1033 N CA -0.404 52.603 53.050 -0.073 0.000 0.802 1033 N CB 2.206 40.598 38.487 -0.159 0.000 1.348 1033 N HN 0.735 nan 8.380 nan 0.000 0.484 1034 S N 1.147 116.868 115.700 0.034 0.000 2.462 1034 S HA 0.733 5.205 4.470 0.003 0.000 0.294 1034 S C -0.118 174.523 174.600 0.069 0.000 1.144 1034 S CA -0.645 57.585 58.200 0.050 0.000 1.088 1034 S CB 0.511 63.721 63.200 0.018 0.000 1.009 1034 S HN 0.541 nan 8.310 nan 0.000 0.484 1035 V N -0.566 119.399 119.914 0.085 0.000 2.914 1035 V HA 0.833 4.954 4.120 0.003 0.000 0.314 1035 V C -2.811 173.317 176.094 0.058 0.000 1.084 1035 V CA -2.653 59.695 62.300 0.080 0.000 0.963 1035 V CB 1.531 33.417 31.823 0.106 0.000 1.025 1035 V HN 0.783 nan 8.190 nan 0.000 0.432 1036 P HA 0.351 nan 4.420 nan 0.000 0.277 1036 P C 1.017 178.336 177.300 0.032 0.000 1.271 1036 P CA -0.472 62.651 63.100 0.038 0.000 0.795 1036 P CB 1.359 33.077 31.700 0.029 0.000 1.101 1037 L N 0.320 121.562 121.223 0.031 0.000 2.043 1037 L HA -0.211 4.131 4.340 0.003 0.000 0.212 1037 L C 1.920 178.798 176.870 0.015 0.000 1.075 1037 L CA 2.219 57.074 54.840 0.025 0.000 0.752 1037 L CB -0.939 41.136 42.059 0.025 0.000 0.891 1037 L HN 0.482 nan 8.230 nan 0.000 0.432 1038 D N -0.309 120.098 120.400 0.011 0.000 2.363 1038 D HA -0.111 4.531 4.640 0.003 0.000 0.226 1038 D C 1.291 177.587 176.300 -0.007 0.000 1.020 1038 D CA 0.149 54.151 54.000 0.002 0.000 0.892 1038 D CB -0.155 40.646 40.800 0.002 0.000 0.900 1038 D HN 0.333 nan 8.370 nan 0.000 0.531 1039 L N -1.594 119.625 121.223 -0.006 0.000 4.696 1039 L HA -0.189 4.153 4.340 0.003 0.000 0.425 1039 L C -0.284 176.568 176.870 -0.031 0.000 1.115 1039 L CA -0.055 54.770 54.840 -0.025 0.000 0.996 1039 L CB -2.004 40.027 42.059 -0.048 0.000 2.077 1039 L HN -0.007 nan 8.230 nan 0.000 0.792 1040 V N 2.050 121.955 119.914 -0.015 0.000 2.479 1040 V HA -0.029 4.093 4.120 0.003 0.000 0.281 1040 V C 1.534 177.625 176.094 -0.004 0.000 1.031 1040 V CA 0.411 62.702 62.300 -0.015 0.000 1.038 1040 V CB 1.329 33.146 31.823 -0.009 0.000 0.981 1040 V HN 0.265 nan 8.190 nan 0.000 0.478 1041 L N 4.075 125.293 121.223 -0.008 0.000 2.558 1041 L HA 0.029 4.371 4.340 0.003 0.000 0.225 1041 L C 1.914 178.792 176.870 0.015 0.000 1.128 1041 L CA 0.646 55.495 54.840 0.015 0.000 0.868 1041 L CB 0.046 42.115 42.059 0.018 0.000 1.006 1041 L HN 0.849 nan 8.230 nan 0.000 0.454 1042 S N -1.550 114.151 115.700 0.003 0.000 2.572 1042 S HA 0.072 4.544 4.470 0.003 0.000 0.228 1042 S C 1.628 176.230 174.600 0.002 0.000 0.963 1042 S CA -0.421 57.779 58.200 0.001 0.000 0.939 1042 S CB 0.200 63.396 63.200 -0.007 0.000 0.804 1042 S HN 0.314 nan 8.310 nan 0.000 0.480 1043 R N 1.166 121.669 120.500 0.006 0.000 2.128 1043 R HA 0.312 4.654 4.340 0.003 0.000 0.211 1043 R C 1.057 177.361 176.300 0.005 0.000 1.067 1043 R CA 0.808 56.912 56.100 0.006 0.000 1.010 1043 R CB -0.239 30.066 30.300 0.009 0.000 0.922 1043 R HN 0.461 nan 8.270 nan 0.000 0.457 1044 G N -0.038 108.767 108.800 0.008 0.000 2.410 1044 G HA2 0.303 4.265 3.960 0.003 0.000 0.330 1044 G HA3 0.303 4.265 3.960 0.003 0.000 0.330 1044 G C -2.124 172.774 174.900 -0.002 0.000 1.142 1044 G CA -1.472 43.630 45.100 0.003 0.000 0.902 1044 G HN -0.029 nan 8.290 nan 0.000 0.491 1045 P HA -0.124 nan 4.420 nan 0.000 0.216 1045 P C 1.989 179.283 177.300 -0.011 0.000 1.150 1045 P CA 0.327 63.413 63.100 -0.023 0.000 0.837 1045 P CB 0.321 31.989 31.700 -0.052 0.000 0.786 1046 L N 0.098 121.316 121.223 -0.009 0.000 1.976 1046 L HA -0.094 4.248 4.340 0.003 0.000 0.209 1046 L C 2.680 179.561 176.870 0.019 0.000 1.071 1046 L CA 2.232 57.075 54.840 0.005 0.000 0.746 1046 L CB -1.603 40.454 42.059 -0.003 0.000 0.890 1046 L HN -0.087 nan 8.230 nan 0.000 0.432 1047 S N -1.021 114.694 115.700 0.024 0.000 2.382 1047 S HA -0.253 4.219 4.470 0.003 0.000 0.228 1047 S C 2.187 176.811 174.600 0.039 0.000 1.027 1047 S CA 1.658 59.884 58.200 0.045 0.000 0.991 1047 S CB -0.342 62.892 63.200 0.057 0.000 0.823 1047 S HN 0.494 nan 8.310 nan 0.000 0.469 1048 K N 0.426 120.840 120.400 0.024 0.000 2.057 1048 K HA -0.031 4.291 4.320 0.003 0.000 0.206 1048 K C 2.231 178.843 176.600 0.020 0.000 1.050 1048 K CA 1.503 57.800 56.287 0.017 0.000 0.935 1048 K CB -0.317 32.187 32.500 0.007 0.000 0.715 1048 K HN 0.323 nan 8.250 nan 0.000 0.439 1049 S N 1.372 117.087 115.700 0.024 0.000 2.370 1049 S HA -0.148 4.324 4.470 0.003 0.000 0.226 1049 S C 1.835 176.454 174.600 0.032 0.000 1.033 1049 S CA 1.209 59.428 58.200 0.032 0.000 1.011 1049 S CB -0.222 63.007 63.200 0.048 0.000 0.852 1049 S HN 0.275 nan 8.310 nan 0.000 0.457 1050 L N 0.456 121.699 121.223 0.035 0.000 2.056 1050 L HA -0.085 4.257 4.340 0.003 0.000 0.207 1050 L C 2.368 179.268 176.870 0.050 0.000 1.078 1050 L CA 0.755 55.620 54.840 0.041 0.000 0.749 1050 L CB -0.375 41.710 42.059 0.044 0.000 0.901 1050 L HN 0.293 nan 8.230 nan 0.000 0.433 1051 L N -0.010 121.239 121.223 0.044 0.000 2.017 1051 L HA -0.224 4.118 4.340 0.003 0.000 0.208 1051 L C 2.336 179.213 176.870 0.012 0.000 1.073 1051 L CA 1.824 56.681 54.840 0.028 0.000 0.745 1051 L CB -0.470 41.597 42.059 0.014 0.000 0.894 1051 L HN 0.199 nan 8.230 nan 0.000 0.432 1052 E N -0.648 119.560 120.200 0.013 0.000 2.058 1052 E HA -0.295 4.057 4.350 0.003 0.000 0.194 1052 E C 2.116 178.724 176.600 0.013 0.000 0.997 1052 E CA 1.482 57.887 56.400 0.007 0.000 0.801 1052 E CB -0.110 29.596 29.700 0.009 0.000 0.746 1052 E HN 0.285 nan 8.360 nan 0.000 0.450 1053 K N 1.011 121.424 120.400 0.022 0.000 2.057 1053 K HA -0.061 4.261 4.320 0.003 0.000 0.206 1053 K C 1.806 178.432 176.600 0.043 0.000 1.050 1053 K CA 1.470 57.774 56.287 0.027 0.000 0.935 1053 K CB -0.322 32.193 32.500 0.026 0.000 0.715 1053 K HN 0.087 nan 8.250 nan 0.000 0.439 1054 A N -0.233 122.621 122.820 0.057 0.000 1.929 1054 A HA 0.308 4.630 4.320 0.003 0.000 0.216 1054 A C 0.974 178.602 177.584 0.073 0.000 1.176 1054 A CA 1.171 53.271 52.037 0.105 0.000 0.628 1054 A CB -0.870 18.214 19.000 0.139 0.000 0.816 1054 A HN 0.602 nan 8.150 nan 0.000 0.444 1055 G N -2.168 106.631 108.800 -0.003 0.000 2.619 1055 G HA2 -0.019 3.943 3.960 0.003 0.000 0.686 1055 G HA3 -0.019 3.943 3.960 0.003 0.000 0.686 1055 G C -1.675 173.125 174.900 -0.167 0.000 1.256 1055 G CA -0.238 44.818 45.100 -0.073 0.000 0.826 1055 G HN 0.103 nan 8.290 nan 0.000 0.619 1056 P HA -0.044 nan 4.420 nan 0.000 0.222 1056 P C 1.194 178.298 177.300 -0.327 0.000 1.147 1056 P CA 1.535 64.516 63.100 -0.199 0.000 0.790 1056 P CB 0.116 31.723 31.700 -0.155 0.000 0.780 1057 E N -0.265 119.593 120.200 -0.570 0.000 2.209 1057 E HA -0.148 4.204 4.350 0.003 0.000 0.196 1057 E C 1.927 178.058 176.600 -0.781 0.000 0.993 1057 E CA 0.547 56.373 56.400 -0.957 0.000 0.819 1057 E CB -0.994 27.416 29.700 -2.148 0.000 0.745 1057 E HN 0.170 nan 8.360 nan 0.000 0.477 1058 L N 0.527 121.438 121.223 -0.521 0.000 2.027 1058 L HA -0.212 4.130 4.340 0.003 0.000 0.206 1058 L C 2.285 179.092 176.870 -0.105 0.000 1.074 1058 L CA 1.764 56.523 54.840 -0.136 0.000 0.745 1058 L CB -0.376 41.705 42.059 0.037 0.000 0.898 1058 L HN 0.046 nan 8.230 nan 0.000 0.433 1059 Q N -0.140 119.579 119.800 -0.135 0.000 2.124 1059 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 1059 Q C 2.037 177.968 176.000 -0.116 0.000 0.977 1059 Q CA 2.005 57.738 55.803 -0.116 0.000 0.850 1059 Q CB -0.085 28.595 28.738 -0.097 0.000 0.901 1059 Q HN 0.639 nan 8.270 nan 0.000 0.429 1060 E N -0.199 119.914 120.200 -0.145 0.000 2.072 1060 E HA -0.171 4.181 4.350 0.003 0.000 0.190 1060 E C 1.848 178.413 176.600 -0.057 0.000 0.982 1060 E CA 1.100 57.432 56.400 -0.112 0.000 0.803 1060 E CB -0.083 29.523 29.700 -0.156 0.000 0.755 1060 E HN 0.468 nan 8.360 nan 0.000 0.453 1061 E N 0.483 120.666 120.200 -0.028 0.000 2.107 1061 E HA -0.172 4.180 4.350 0.003 0.000 0.191 1061 E C 2.061 178.676 176.600 0.025 0.000 0.982 1061 E CA 0.339 56.787 56.400 0.080 0.000 0.809 1061 E CB 0.110 29.975 29.700 0.275 0.000 0.756 1061 E HN 0.077 nan 8.360 nan 0.000 0.459 1062 L N 1.806 122.998 121.223 -0.053 0.000 2.017 1062 L HA -0.192 4.150 4.340 0.003 0.000 0.208 1062 L C 1.595 178.412 176.870 -0.088 0.000 1.073 1062 L CA 1.985 56.738 54.840 -0.146 0.000 0.745 1062 L CB -0.552 41.307 42.059 -0.334 0.000 0.894 1062 L HN 0.068 nan 8.230 nan 0.000 0.432 1063 D N -1.183 119.174 120.400 -0.072 0.000 2.178 1063 D HA -0.152 4.490 4.640 0.003 0.000 0.201 1063 D C 2.017 178.302 176.300 -0.025 0.000 0.980 1063 D CA 1.663 55.635 54.000 -0.047 0.000 0.842 1063 D CB -0.093 40.680 40.800 -0.045 0.000 0.948 1063 D HN 0.399 nan 8.370 nan 0.000 0.472 1064 T N 0.511 115.058 114.554 -0.013 0.000 2.674 1064 T HA -0.098 4.254 4.350 0.003 0.000 0.265 1064 T C 2.287 176.991 174.700 0.007 0.000 1.039 1064 T CA 0.863 62.966 62.100 0.005 0.000 1.150 1064 T CB -0.374 68.510 68.868 0.027 0.000 0.864 1064 T HN -0.026 nan 8.240 nan 0.000 0.427 1065 V N 1.426 121.344 119.914 0.008 0.000 2.332 1065 V HA -0.115 4.007 4.120 0.003 0.000 0.248 1065 V C 2.835 178.930 176.094 0.000 0.000 1.055 1065 V CA 1.995 64.300 62.300 0.009 0.000 1.038 1065 V CB -1.278 30.553 31.823 0.014 0.000 0.651 1065 V HN 0.624 nan 8.190 nan 0.000 0.450 1066 G N -1.784 107.010 108.800 -0.011 0.000 2.534 1066 G HA2 -0.200 3.762 3.960 0.003 0.000 0.217 1066 G HA3 -0.200 3.762 3.960 0.003 0.000 0.217 1066 G C 1.463 176.361 174.900 -0.004 0.000 1.128 1066 G CA 0.334 45.429 45.100 -0.009 0.000 0.784 1066 G HN 0.509 nan 8.290 nan 0.000 0.542 1067 Q N -0.161 119.637 119.800 -0.003 0.000 2.084 1067 Q HA -0.055 4.287 4.340 0.003 0.000 0.202 1067 Q C 2.699 178.700 176.000 0.002 0.000 0.978 1067 Q CA 1.167 56.969 55.803 -0.001 0.000 0.844 1067 Q CB -0.235 28.503 28.738 -0.001 0.000 0.898 1067 Q HN 0.467 nan 8.270 nan 0.000 0.426 1068 G N 0.233 109.035 108.800 0.004 0.000 2.813 1068 G HA2 0.085 4.047 3.960 0.003 0.000 0.209 1068 G HA3 0.085 4.047 3.960 0.003 0.000 0.209 1068 G C 0.375 175.279 174.900 0.006 0.000 1.150 1068 G CA 0.571 45.674 45.100 0.005 0.000 0.785 1068 G HN 0.235 nan 8.290 nan 0.000 0.535 1069 V N -3.521 116.397 119.914 0.006 0.000 2.823 1069 V HA 0.853 4.975 4.120 0.003 0.000 0.312 1069 V C -0.295 175.804 176.094 0.009 0.000 1.072 1069 V CA -1.277 61.028 62.300 0.008 0.000 0.937 1069 V CB 1.614 33.443 31.823 0.010 0.000 1.013 1069 V HN 0.262 nan 8.190 nan 0.000 0.430 1070 A N 3.675 126.501 122.820 0.011 0.000 2.527 1070 A HA 0.626 4.948 4.320 0.003 0.000 0.313 1070 A C 0.054 177.647 177.584 0.015 0.000 1.410 1070 A CA -0.353 51.691 52.037 0.011 0.000 1.060 1070 A CB -0.351 18.656 19.000 0.011 0.000 1.137 1070 A HN 1.278 nan 8.150 nan 0.000 0.542 1071 V N 3.878 123.801 119.914 0.014 0.000 2.485 1071 V HA 0.312 4.434 4.120 0.003 0.000 0.287 1071 V C 0.802 176.909 176.094 0.023 0.000 1.022 1071 V CA 0.889 63.200 62.300 0.019 0.000 1.067 1071 V CB -0.050 31.783 31.823 0.016 0.000 0.967 1071 V HN 1.048 nan 8.190 nan 0.000 0.479 1072 S N 5.095 120.812 115.700 0.028 0.000 2.732 1072 S HA 0.753 5.225 4.470 0.003 0.000 0.293 1072 S C -0.476 174.148 174.600 0.040 0.000 1.159 1072 S CA -1.104 57.115 58.200 0.031 0.000 0.847 1072 S CB 1.392 64.609 63.200 0.028 0.000 1.169 1072 S HN 0.535 nan 8.310 nan 0.000 0.501 1073 M N 1.850 121.476 119.600 0.043 0.000 2.286 1073 M HA 0.372 4.854 4.480 0.003 0.000 0.365 1073 M C 1.338 177.672 176.300 0.057 0.000 1.443 1073 M CA 1.703 57.035 55.300 0.054 0.000 0.951 1073 M CB -1.218 31.415 32.600 0.055 0.000 1.961 1073 M HN 1.709 nan 8.290 nan 0.000 0.468 1074 G N 2.824 111.663 108.800 0.065 0.000 2.199 1074 G HA2 -0.228 3.734 3.960 0.003 0.000 0.254 1074 G HA3 -0.228 3.734 3.960 0.003 0.000 0.254 1074 G C 0.389 175.326 174.900 0.061 0.000 0.982 1074 G CA 0.405 45.546 45.100 0.067 0.000 0.632 1074 G HN 0.913 nan 8.290 nan 0.000 0.529 1075 T N 0.875 115.462 114.554 0.055 0.000 2.930 1075 T HA 0.443 4.795 4.350 0.003 0.000 0.306 1075 T C 0.387 175.123 174.700 0.059 0.000 1.045 1075 T CA 0.345 62.475 62.100 0.050 0.000 1.134 1075 T CB 2.136 71.029 68.868 0.042 0.000 0.961 1075 T HN 0.522 nan 8.240 nan 0.000 0.545 1076 V N 4.838 124.784 119.914 0.054 0.000 2.417 1076 V HA 0.472 4.594 4.120 0.003 0.000 0.291 1076 V C -0.524 175.606 176.094 0.060 0.000 1.024 1076 V CA -0.811 61.525 62.300 0.061 0.000 0.861 1076 V CB 1.276 33.127 31.823 0.046 0.000 0.985 1076 V HN 0.604 nan 8.190 nan 0.000 0.436 1077 L N 4.812 126.093 121.223 0.095 0.000 2.356 1077 L HA 0.583 4.925 4.340 0.003 0.000 0.277 1077 L C -0.173 176.792 176.870 0.158 0.000 0.996 1077 L CA -0.304 54.594 54.840 0.096 0.000 0.822 1077 L CB 1.607 43.710 42.059 0.072 0.000 1.256 1077 L HN 0.534 nan 8.230 nan 0.000 0.413 1078 K N 1.945 122.399 120.400 0.090 0.000 2.183 1078 K HA 0.709 5.031 4.320 0.003 0.000 0.274 1078 K C -0.453 176.231 176.600 0.140 0.000 1.009 1078 K CA -0.280 56.056 56.287 0.081 0.000 0.888 1078 K CB 1.119 33.578 32.500 -0.067 0.000 1.078 1078 K HN 0.805 nan 8.250 nan 0.000 0.459 1079 T N -0.278 114.422 114.554 0.243 0.000 2.916 1079 T HA 0.388 4.739 4.350 0.003 0.000 0.292 1079 T C 0.117 175.005 174.700 0.313 0.000 1.064 1079 T CA -0.865 61.400 62.100 0.275 0.000 1.011 1079 T CB 1.287 70.374 68.868 0.364 0.000 1.152 1079 T HN 0.600 nan 8.240 nan 0.000 0.510 1080 S N 0.771 116.618 115.700 0.245 0.000 2.617 1080 S HA 0.316 4.788 4.470 0.003 0.000 0.259 1080 S C 1.239 175.848 174.600 0.016 0.000 1.301 1080 S CA 0.009 58.232 58.200 0.038 0.000 0.984 1080 S CB 0.437 63.464 63.200 -0.289 0.000 0.954 1080 S HN 1.270 nan 8.310 nan 0.000 0.572 1081 S N -1.518 114.080 115.700 -0.170 0.000 2.505 1081 S HA 0.199 4.671 4.470 0.003 0.000 0.216 1081 S C 0.447 175.123 174.600 0.127 0.000 1.018 1081 S CA -0.108 58.093 58.200 0.002 0.000 0.911 1081 S CB -1.143 62.003 63.200 -0.091 0.000 0.818 1081 S HN 0.916 nan 8.310 nan 0.000 0.497 1082 W N 1.891 123.183 121.300 -0.014 0.000 2.396 1082 W HA -0.340 4.322 4.660 0.003 0.000 0.293 1082 W C 1.085 177.592 176.519 -0.020 0.000 1.500 1082 W CA 1.284 58.623 57.345 -0.010 0.000 1.481 1082 W CB -1.597 27.866 29.460 0.006 0.000 0.903 1082 W HN 0.215 nan 8.180 nan 0.000 0.498 1083 N N 1.057 119.920 118.700 0.272 0.000 2.461 1083 N HA 0.168 4.910 4.740 0.003 0.000 0.188 1083 N C 0.273 175.825 175.510 0.070 0.000 1.134 1083 N CA 0.684 53.809 53.050 0.126 0.000 0.878 1083 N CB -0.362 38.187 38.487 0.104 0.000 0.972 1083 N HN 0.099 nan 8.380 nan 0.000 0.456 1084 L N 0.003 121.268 121.223 0.071 0.000 2.466 1084 L HA 0.098 4.440 4.340 0.003 0.000 0.257 1084 L C 0.833 177.691 176.870 -0.021 0.000 1.189 1084 L CA -0.098 54.755 54.840 0.021 0.000 0.813 1084 L CB 0.500 42.573 42.059 0.022 0.000 1.118 1084 L HN -0.109 nan 8.230 nan 0.000 0.471 1085 D N -0.880 119.497 120.400 -0.039 0.000 2.339 1085 D HA 0.055 4.697 4.640 0.003 0.000 0.217 1085 D C 0.321 176.567 176.300 -0.091 0.000 1.050 1085 D CA 0.041 54.005 54.000 -0.060 0.000 0.856 1085 D CB 0.098 40.868 40.800 -0.050 0.000 0.922 1085 D HN 0.539 nan 8.370 nan 0.000 0.518 1086 C N -1.654 117.584 119.300 -0.103 0.000 2.352 1086 C HA 0.536 4.998 4.460 0.003 0.000 0.387 1086 C C 1.771 176.641 174.990 -0.199 0.000 1.294 1086 C CA -0.842 58.093 59.018 -0.139 0.000 2.137 1086 C CB 1.571 29.236 27.740 -0.126 0.000 2.146 1086 C HN 0.065 nan 8.230 nan 0.000 0.559 1087 R N -1.139 119.197 120.500 -0.274 0.000 2.087 1087 R HA 0.249 4.591 4.340 0.003 0.000 0.216 1087 R C -0.438 175.448 176.300 -0.690 0.000 1.114 1087 R CA 0.974 56.757 56.100 -0.528 0.000 1.002 1087 R CB 0.044 29.963 30.300 -0.635 0.000 0.903 1087 R HN 0.773 nan 8.270 nan 0.000 0.445 1088 Y N -1.039 119.207 120.300 -0.089 0.000 2.512 1088 Y HA 0.412 4.964 4.550 0.003 0.000 0.348 1088 Y C -0.517 175.329 175.900 -0.091 0.000 0.990 1088 Y CA -1.304 56.752 58.100 -0.073 0.000 1.033 1088 Y CB 1.738 40.159 38.460 -0.064 0.000 1.259 1088 Y HN -0.354 nan 8.280 nan 0.000 0.461 1089 V N 3.929 123.904 119.914 0.103 0.000 2.435 1089 V HA 0.396 4.518 4.120 0.003 0.000 0.290 1089 V C -0.386 175.643 176.094 -0.108 0.000 1.030 1089 V CA -0.878 61.367 62.300 -0.091 0.000 0.881 1089 V CB 1.518 33.218 31.823 -0.206 0.000 0.983 1089 V HN 0.553 nan 8.190 nan 0.000 0.445 1090 L N 5.306 126.426 121.223 -0.173 0.000 2.264 1090 L HA 0.478 4.820 4.340 0.003 0.000 0.287 1090 L C -0.105 176.673 176.870 -0.152 0.000 1.039 1090 L CA -0.422 54.357 54.840 -0.102 0.000 0.829 1090 L CB 0.388 42.397 42.059 -0.083 0.000 1.211 1090 L HN 0.639 nan 8.230 nan 0.000 0.427 1091 H N 3.505 122.587 119.070 0.020 0.000 2.604 1091 H HA 0.355 4.913 4.556 0.003 0.000 0.306 1091 H C -0.274 175.072 175.328 0.030 0.000 1.075 1091 H CA -0.388 55.676 56.048 0.026 0.000 1.357 1091 H CB 2.124 31.904 29.762 0.030 0.000 1.426 1091 H HN 0.384 nan 8.280 nan 0.000 0.470 1092 V N 1.159 121.146 119.914 0.123 0.000 2.604 1092 V HA 0.355 4.477 4.120 0.003 0.000 0.305 1092 V C -0.086 176.061 176.094 0.089 0.000 1.043 1092 V CA -0.927 61.432 62.300 0.098 0.000 0.888 1092 V CB 1.710 33.587 31.823 0.091 0.000 0.995 1092 V HN 0.397 nan 8.190 nan 0.000 0.429 1093 V N 5.354 125.316 119.914 0.080 0.000 2.356 1093 V HA 0.661 4.783 4.120 0.003 0.000 0.258 1093 V C 0.975 177.114 176.094 0.075 0.000 1.065 1093 V CA 0.520 62.862 62.300 0.071 0.000 0.935 1093 V CB 0.275 32.136 31.823 0.062 0.000 1.061 1093 V HN 1.261 nan 8.190 nan 0.000 0.484 1094 A N 8.629 131.492 122.820 0.073 0.000 2.293 1094 A HA 0.889 5.211 4.320 0.003 0.000 0.302 1094 A C -2.254 175.401 177.584 0.119 0.000 1.119 1094 A CA -1.643 50.440 52.037 0.076 0.000 0.823 1094 A CB 0.725 19.740 19.000 0.024 0.000 1.097 1094 A HN 0.609 nan 8.150 nan 0.000 0.491 1095 P HA 0.252 nan 4.420 nan 0.000 0.279 1095 P C -0.665 176.846 177.300 0.351 0.000 1.252 1095 P CA -0.353 62.888 63.100 0.236 0.000 0.811 1095 P CB 0.743 32.601 31.700 0.263 0.000 1.035 1096 E N 0.818 121.170 120.200 0.254 0.000 2.383 1096 E HA -0.055 4.297 4.350 0.003 0.000 0.264 1096 E C 0.924 177.686 176.600 0.270 0.000 1.050 1096 E CA -0.231 56.328 56.400 0.265 0.000 0.896 1096 E CB 0.641 30.430 29.700 0.148 0.000 0.982 1096 E HN 0.619 nan 8.360 nan 0.000 0.424 1097 W N 3.521 124.804 121.300 -0.028 0.000 2.335 1097 W HA -0.224 4.439 4.660 0.004 0.000 0.311 1097 W C 0.087 176.481 176.519 -0.209 0.000 1.213 1097 W CA 1.059 58.179 57.345 -0.374 0.000 1.274 1097 W CB 0.172 29.410 29.460 -0.370 0.000 1.148 1097 W HN 0.581 nan 8.180 nan 0.000 0.498 1098 R N 0.992 121.429 120.500 -0.106 0.000 3.251 1098 R HA -0.308 4.034 4.340 0.003 0.000 0.249 1098 R C 0.032 176.093 176.300 -0.399 0.000 0.949 1098 R CA 0.968 56.958 56.100 -0.185 0.000 0.645 1098 R CB -2.791 27.424 30.300 -0.142 0.000 1.065 1098 R HN 0.430 nan 8.270 nan 0.000 0.452 1099 N N -0.563 117.877 118.700 -0.433 0.000 2.735 1099 N HA -0.208 4.534 4.740 0.003 0.000 0.248 1099 N C 0.674 175.692 175.510 -0.820 0.000 1.083 1099 N CA 2.339 55.127 53.050 -0.438 0.000 0.703 1099 N CB -0.923 37.453 38.487 -0.186 0.000 1.005 1099 N HN 0.994 nan 8.380 nan 0.000 0.550 1100 G N -1.307 106.320 108.800 -1.954 0.000 2.160 1100 G HA2 -0.278 3.684 3.960 0.003 0.000 0.244 1100 G HA3 -0.278 3.684 3.960 0.003 0.000 0.244 1100 G C 0.051 174.387 174.900 -0.941 0.000 1.022 1100 G CA 0.770 44.742 45.100 -1.880 0.000 0.741 1100 G HN 1.400 nan 8.290 nan 0.000 0.508 1101 S N 0.016 115.264 115.700 -0.754 0.000 2.593 1101 S HA 0.280 4.752 4.470 0.003 0.000 0.300 1101 S C 2.167 176.586 174.600 -0.302 0.000 1.267 1101 S CA 1.418 59.380 58.200 -0.397 0.000 1.065 1101 S CB 0.481 63.511 63.200 -0.283 0.000 0.807 1101 S HN 1.516 nan 8.310 nan 0.000 0.499 1102 T N 2.522 116.966 114.554 -0.183 0.000 2.833 1102 T HA -0.119 4.233 4.350 0.003 0.000 0.269 1102 T C 2.042 176.714 174.700 -0.046 0.000 1.054 1102 T CA 1.461 63.501 62.100 -0.099 0.000 1.135 1102 T CB -0.710 68.119 68.868 -0.066 0.000 0.869 1102 T HN 0.616 nan 8.240 nan 0.000 0.466 1103 S N 1.346 117.016 115.700 -0.050 0.000 2.353 1103 S HA -0.163 4.309 4.470 0.003 0.000 0.222 1103 S C 2.365 176.986 174.600 0.036 0.000 1.035 1103 S CA 1.788 59.984 58.200 -0.007 0.000 1.025 1103 S CB -0.934 62.256 63.200 -0.017 0.000 0.902 1103 S HN 0.639 nan 8.310 nan 0.000 0.440 1104 S N 1.623 117.333 115.700 0.017 0.000 2.368 1104 S HA -0.014 4.458 4.470 0.003 0.000 0.225 1104 S C 1.814 176.592 174.600 0.296 0.000 1.030 1104 S CA 1.420 59.708 58.200 0.146 0.000 0.999 1104 S CB -0.589 62.635 63.200 0.041 0.000 0.844 1104 S HN 0.458 nan 8.310 nan 0.000 0.459 1105 L N 1.106 122.441 121.223 0.186 0.000 1.989 1105 L HA -0.204 4.138 4.340 0.003 0.000 0.211 1105 L C 2.535 179.524 176.870 0.198 0.000 1.071 1105 L CA 1.494 56.491 54.840 0.262 0.000 0.749 1105 L CB -0.479 41.666 42.059 0.144 0.000 0.890 1105 L HN 0.251 nan 8.230 nan 0.000 0.431 1106 K N 0.026 120.498 120.400 0.120 0.000 2.026 1106 K HA -0.163 4.159 4.320 0.003 0.000 0.208 1106 K C 2.061 178.723 176.600 0.103 0.000 1.048 1106 K CA 1.437 57.778 56.287 0.090 0.000 0.929 1106 K CB -0.221 32.314 32.500 0.059 0.000 0.713 1106 K HN 0.220 nan 8.250 nan 0.000 0.439 1107 I N 0.468 121.111 120.570 0.121 0.000 2.179 1107 I HA -0.301 3.871 4.170 0.003 0.000 0.242 1107 I C 2.522 178.717 176.117 0.129 0.000 1.088 1107 I CA 0.939 62.310 61.300 0.119 0.000 1.357 1107 I CB -0.123 37.952 38.000 0.126 0.000 1.051 1107 I HN 0.213 nan 8.210 nan 0.000 0.409 1108 M N 1.052 120.759 119.600 0.177 0.000 2.086 1108 M HA -0.226 4.256 4.480 0.003 0.000 0.261 1108 M C 2.059 178.410 176.300 0.085 0.000 1.067 1108 M CA 1.913 57.292 55.300 0.132 0.000 1.116 1108 M CB -0.499 32.194 32.600 0.155 0.000 1.348 1108 M HN 0.099 nan 8.290 nan 0.000 0.407 1109 E N -0.534 119.718 120.200 0.087 0.000 2.085 1109 E HA -0.247 4.105 4.350 0.003 0.000 0.194 1109 E C 1.727 178.352 176.600 0.042 0.000 0.994 1109 E CA 1.507 57.929 56.400 0.037 0.000 0.801 1109 E CB -0.291 29.438 29.700 0.048 0.000 0.743 1109 E HN 0.572 nan 8.360 nan 0.000 0.453 1110 D N 0.406 120.845 120.400 0.065 0.000 2.149 1110 D HA -0.075 4.567 4.640 0.003 0.000 0.201 1110 D C 1.819 178.160 176.300 0.067 0.000 0.972 1110 D CA 0.586 54.626 54.000 0.066 0.000 0.835 1110 D CB -0.006 40.835 40.800 0.068 0.000 0.966 1110 D HN 0.094 nan 8.370 nan 0.000 0.476 1111 I N 0.179 120.794 120.570 0.076 0.000 2.163 1111 I HA -0.281 3.891 4.170 0.003 0.000 0.243 1111 I C 2.292 178.474 176.117 0.109 0.000 1.085 1111 I CA 0.871 62.226 61.300 0.092 0.000 1.347 1111 I CB -0.168 37.894 38.000 0.104 0.000 1.044 1111 I HN 0.063 nan 8.210 nan 0.000 0.408 1112 I N 0.014 120.626 120.570 0.070 0.000 2.252 1112 I HA -0.284 3.888 4.170 0.003 0.000 0.245 1112 I C 2.778 178.901 176.117 0.011 0.000 1.102 1112 I CA 1.170 62.485 61.300 0.025 0.000 1.385 1112 I CB -0.416 37.458 38.000 -0.212 0.000 1.064 1112 I HN 0.168 nan 8.210 nan 0.000 0.414 1113 R N 0.946 121.434 120.500 -0.021 0.000 2.083 1113 R HA -0.268 4.074 4.340 0.003 0.000 0.237 1113 R C 2.265 178.521 176.300 -0.073 0.000 1.137 1113 R CA 2.147 58.211 56.100 -0.059 0.000 0.951 1113 R CB -0.176 30.173 30.300 0.082 0.000 0.851 1113 R HN 0.230 nan 8.270 nan 0.000 0.434 1114 E N 0.230 120.443 120.200 0.021 0.000 2.077 1114 E HA -0.159 4.193 4.350 0.003 0.000 0.193 1114 E C 1.879 178.484 176.600 0.008 0.000 0.989 1114 E CA 1.811 58.231 56.400 0.034 0.000 0.800 1114 E CB -0.454 29.278 29.700 0.053 0.000 0.746 1114 E HN 0.421 nan 8.360 nan 0.000 0.452 1115 C N 0.160 119.484 119.300 0.039 0.000 2.413 1115 C HA -0.082 4.380 4.460 0.003 0.000 0.277 1115 C C 2.670 177.624 174.990 -0.059 0.000 1.265 1115 C CA 1.105 60.133 59.018 0.016 0.000 1.752 1115 C CB -0.943 26.846 27.740 0.083 0.000 1.998 1115 C HN 0.532 nan 8.230 nan 0.000 0.489 1116 M N 0.087 119.607 119.600 -0.135 0.000 2.156 1116 M HA -0.146 4.336 4.480 0.003 0.000 0.264 1116 M C 2.255 178.428 176.300 -0.213 0.000 1.067 1116 M CA 1.536 56.643 55.300 -0.322 0.000 1.131 1116 M CB -0.652 31.438 32.600 -0.850 0.000 1.368 1116 M HN 0.468 nan 8.290 nan 0.000 0.416 1117 E N 1.296 121.415 120.200 -0.135 0.000 2.058 1117 E HA -0.225 4.127 4.350 0.003 0.000 0.194 1117 E C 1.837 178.482 176.600 0.074 0.000 0.997 1117 E CA 1.502 57.988 56.400 0.143 0.000 0.801 1117 E CB -0.104 29.702 29.700 0.176 0.000 0.746 1117 E HN 0.475 nan 8.360 nan 0.000 0.450 1118 I N 0.614 121.194 120.570 0.016 0.000 2.163 1118 I HA -0.281 3.891 4.170 0.003 0.000 0.243 1118 I C 2.489 178.599 176.117 -0.011 0.000 1.085 1118 I CA 1.539 62.836 61.300 -0.005 0.000 1.347 1118 I CB -0.377 37.606 38.000 -0.028 0.000 1.044 1118 I HN 0.184 nan 8.210 nan 0.000 0.408 1119 T N -0.245 114.296 114.554 -0.021 0.000 2.684 1119 T HA -0.250 4.102 4.350 0.003 0.000 0.267 1119 T C 1.782 176.495 174.700 0.022 0.000 1.036 1119 T CA 1.813 63.904 62.100 -0.014 0.000 1.148 1119 T CB -0.265 68.576 68.868 -0.045 0.000 0.863 1119 T HN 0.331 nan 8.240 nan 0.000 0.436 1120 E N 1.743 121.978 120.200 0.059 0.000 2.077 1120 E HA -0.135 4.217 4.350 0.003 0.000 0.193 1120 E C 2.316 178.949 176.600 0.055 0.000 0.989 1120 E CA 1.725 58.175 56.400 0.084 0.000 0.800 1120 E CB -0.416 29.379 29.700 0.160 0.000 0.746 1120 E HN 0.550 nan 8.360 nan 0.000 0.452 1121 S N -0.171 115.557 115.700 0.047 0.000 2.419 1121 S HA -0.107 4.365 4.470 0.003 0.000 0.233 1121 S C 1.795 176.399 174.600 0.007 0.000 1.016 1121 S CA 1.031 59.247 58.200 0.026 0.000 0.974 1121 S CB -0.431 62.781 63.200 0.020 0.000 0.786 1121 S HN 0.363 nan 8.310 nan 0.000 0.492 1122 L N 1.254 122.477 121.223 0.001 0.000 2.612 1122 L HA 0.246 4.588 4.340 0.003 0.000 0.230 1122 L C 0.609 177.495 176.870 0.027 0.000 1.140 1122 L CA -0.008 54.831 54.840 -0.002 0.000 0.896 1122 L CB -0.631 41.414 42.059 -0.022 0.000 1.065 1122 L HN 0.237 nan 8.230 nan 0.000 0.447 1123 S N 0.433 116.149 115.700 0.026 0.000 3.641 1123 S HA -0.150 4.322 4.470 0.003 0.000 0.346 1123 S C 0.171 174.789 174.600 0.029 0.000 1.074 1123 S CA 0.494 58.710 58.200 0.027 0.000 1.026 1123 S CB -1.667 61.546 63.200 0.022 0.000 0.908 1123 S HN 0.298 nan 8.310 nan 0.000 0.479 1124 L N 0.328 121.570 121.223 0.031 0.000 2.358 1124 L HA 0.481 4.823 4.340 0.003 0.000 0.268 1124 L C 1.366 178.242 176.870 0.010 0.000 1.032 1124 L CA -0.637 54.217 54.840 0.023 0.000 0.805 1124 L CB 0.790 42.871 42.059 0.037 0.000 1.253 1124 L HN -0.002 nan 8.230 nan 0.000 0.452 1125 K N 0.052 120.448 120.400 -0.006 0.000 2.276 1125 K HA 0.103 4.425 4.320 0.003 0.000 0.198 1125 K C 0.132 176.722 176.600 -0.017 0.000 1.052 1125 K CA 0.476 56.760 56.287 -0.005 0.000 0.984 1125 K CB 0.596 33.092 32.500 -0.008 0.000 0.836 1125 K HN 0.731 nan 8.250 nan 0.000 0.490 1126 S N -0.219 115.446 115.700 -0.057 0.000 2.564 1126 S HA 0.570 5.042 4.470 0.003 0.000 0.274 1126 S C -0.860 173.639 174.600 -0.168 0.000 1.124 1126 S CA -0.989 57.147 58.200 -0.106 0.000 0.869 1126 S CB 2.060 65.160 63.200 -0.167 0.000 1.105 1126 S HN 0.201 nan 8.310 nan 0.000 0.472 1127 I N 0.989 121.439 120.570 -0.200 0.000 2.656 1127 I HA 0.757 4.929 4.170 0.003 0.000 0.292 1127 I C -1.199 174.742 176.117 -0.292 0.000 1.144 1127 I CA -0.965 60.172 61.300 -0.272 0.000 1.038 1127 I CB 1.876 39.696 38.000 -0.301 0.000 1.244 1127 I HN 1.059 nan 8.210 nan 0.000 0.420 1128 A N 6.810 129.437 122.820 -0.322 0.000 2.288 1128 A HA 0.717 5.039 4.320 0.003 0.000 0.320 1128 A C -1.526 175.924 177.584 -0.224 0.000 1.217 1128 A CA -0.278 51.650 52.037 -0.182 0.000 0.840 1128 A CB 0.357 19.271 19.000 -0.144 0.000 1.179 1128 A HN 0.564 nan 8.150 nan 0.000 0.504 1129 F N 4.535 124.534 119.950 0.081 0.000 2.388 1129 F HA 0.445 4.973 4.527 0.003 0.000 0.358 1129 F C -1.789 174.111 175.800 0.167 0.000 1.122 1129 F CA -1.977 56.120 58.000 0.163 0.000 1.056 1129 F CB 1.802 41.000 39.000 0.331 0.000 1.155 1129 F HN 0.400 nan 8.300 nan 0.000 0.461 1130 P HA 0.160 nan 4.420 nan 0.000 0.279 1130 P C -0.690 176.715 177.300 0.175 0.000 1.282 1130 P CA -0.615 62.573 63.100 0.147 0.000 0.788 1130 P CB 0.710 32.447 31.700 0.062 0.000 1.139 1131 A N 1.300 124.143 122.820 0.038 0.000 3.048 1131 A HA 0.273 4.595 4.320 0.003 0.000 0.264 1131 A C 1.043 178.371 177.584 -0.427 0.000 1.796 1131 A CA -0.566 51.418 52.037 -0.088 0.000 1.445 1131 A CB -2.045 16.949 19.000 -0.010 0.000 1.074 1131 A HN 0.491 nan 8.150 nan 0.000 0.621 1132 I N -2.138 118.222 120.570 -0.350 0.000 2.872 1132 I HA 0.434 4.606 4.170 0.003 0.000 0.291 1132 I C 1.196 176.899 176.117 -0.690 0.000 1.216 1132 I CA 0.671 61.771 61.300 -0.333 0.000 1.424 1132 I CB 0.300 38.251 38.000 -0.081 0.000 1.351 1132 I HN 0.666 nan 8.210 nan 0.000 0.592 1133 G N 3.438 111.990 108.800 -0.414 0.000 2.267 1133 G HA2 -0.350 3.612 3.960 0.003 0.000 0.257 1133 G HA3 -0.350 3.612 3.960 0.003 0.000 0.257 1133 G C 0.805 175.586 174.900 -0.198 0.000 0.998 1133 G CA 0.700 45.566 45.100 -0.390 0.000 0.620 1133 G HN 1.195 nan 8.290 nan 0.000 0.529 1134 T N -1.318 113.045 114.554 -0.318 0.000 3.107 1134 T HA 0.548 4.900 4.350 0.003 0.000 0.249 1134 T C 1.667 176.313 174.700 -0.090 0.000 1.096 1134 T CA 1.098 63.092 62.100 -0.175 0.000 1.012 1134 T CB 0.690 69.430 68.868 -0.214 0.000 0.977 1134 T HN 1.173 nan 8.240 nan 0.000 0.527 1135 G N 1.724 110.480 108.800 -0.072 0.000 2.968 1135 G HA2 0.170 4.132 3.960 0.003 0.000 0.206 1135 G HA3 0.170 4.132 3.960 0.003 0.000 0.206 1135 G C 1.090 175.986 174.900 -0.007 0.000 2.051 1135 G CA -0.302 44.773 45.100 -0.043 0.000 0.773 1135 G HN 0.271 nan 8.290 nan 0.000 0.741 1136 N N 0.469 119.171 118.700 0.003 0.000 2.205 1136 N HA -0.024 4.718 4.740 0.003 0.000 0.186 1136 N C 2.176 177.725 175.510 0.065 0.000 1.015 1136 N CA 0.566 53.632 53.050 0.027 0.000 0.862 1136 N CB -0.184 38.318 38.487 0.024 0.000 0.986 1136 N HN 0.244 nan 8.380 nan 0.000 0.429 1137 L N -0.602 120.676 121.223 0.092 0.000 2.478 1137 L HA 0.090 4.432 4.340 0.003 0.000 0.223 1137 L C 1.301 178.326 176.870 0.258 0.000 1.140 1137 L CA 0.419 55.372 54.840 0.190 0.000 0.842 1137 L CB -0.358 41.841 42.059 0.233 0.000 0.953 1137 L HN 0.218 nan 8.230 nan 0.000 0.452 1138 G N -0.193 108.697 108.800 0.150 0.000 2.148 1138 G HA2 -0.320 3.642 3.960 0.003 0.000 0.254 1138 G HA3 -0.320 3.642 3.960 0.003 0.000 0.254 1138 G C 0.204 175.012 174.900 -0.153 0.000 0.981 1138 G CA -0.401 44.734 45.100 0.059 0.000 0.670 1138 G HN 0.223 nan 8.290 nan 0.000 0.528 1139 F N 1.573 121.356 119.950 -0.279 0.000 2.578 1139 F HA 0.328 4.856 4.527 0.003 0.000 0.381 1139 F C -1.144 174.277 175.800 -0.631 0.000 1.069 1139 F CA -1.343 56.269 58.000 -0.646 0.000 1.231 1139 F CB 0.642 39.485 39.000 -0.263 0.000 1.086 1139 F HN -0.060 nan 8.300 nan 0.000 0.564 1140 P HA 0.002 nan 4.420 nan 0.000 0.265 1140 P C -0.029 177.176 177.300 -0.158 0.000 1.193 1140 P CA 0.085 62.951 63.100 -0.389 0.000 0.765 1140 P CB 0.728 32.180 31.700 -0.412 0.000 0.823 1141 K N 2.405 122.767 120.400 -0.062 0.000 2.103 1141 K HA -0.135 4.187 4.320 0.003 0.000 0.204 1141 K C 1.752 178.359 176.600 0.011 0.000 1.052 1141 K CA 1.401 57.710 56.287 0.036 0.000 0.945 1141 K CB -0.296 32.240 32.500 0.059 0.000 0.722 1141 K HN 0.545 nan 8.250 nan 0.000 0.443 1142 N N 1.616 120.296 118.700 -0.034 0.000 2.166 1142 N HA -0.189 4.553 4.740 0.003 0.000 0.186 1142 N C 1.678 177.131 175.510 -0.095 0.000 1.019 1142 N CA 1.478 54.486 53.050 -0.069 0.000 0.856 1142 N CB -0.463 37.997 38.487 -0.045 0.000 0.993 1142 N HN 0.225 nan 8.380 nan 0.000 0.426 1143 I N -0.400 120.131 120.570 -0.066 0.000 2.286 1143 I HA -0.122 4.049 4.170 0.003 0.000 0.245 1143 I C 2.198 178.304 176.117 -0.018 0.000 1.104 1143 I CA 0.720 61.998 61.300 -0.038 0.000 1.397 1143 I CB -0.307 37.678 38.000 -0.025 0.000 1.072 1143 I HN -0.060 nan 8.210 nan 0.000 0.417 1144 F N 1.906 121.795 119.950 -0.101 0.000 2.134 1144 F HA -0.244 4.285 4.527 0.003 0.000 0.299 1144 F C 2.523 178.155 175.800 -0.279 0.000 1.097 1144 F CA 1.497 59.443 58.000 -0.089 0.000 1.264 1144 F CB -0.187 38.783 39.000 -0.050 0.000 1.001 1144 F HN 0.005 nan 8.300 nan 0.000 0.479 1145 A N 0.834 123.375 122.820 -0.465 0.000 1.873 1145 A HA -0.296 4.026 4.320 0.003 0.000 0.218 1145 A C 2.165 179.313 177.584 -0.728 0.000 1.193 1145 A CA 2.143 53.549 52.037 -1.051 0.000 0.629 1145 A CB -1.207 17.170 19.000 -1.039 0.000 0.826 1145 A HN 0.680 nan 8.150 nan 0.000 0.447 1146 E N -0.124 119.818 120.200 -0.430 0.000 2.150 1146 E HA -0.148 4.204 4.350 0.003 0.000 0.193 1146 E C 2.063 178.497 176.600 -0.276 0.000 0.985 1146 E CA 1.104 57.328 56.400 -0.293 0.000 0.814 1146 E CB -0.536 29.054 29.700 -0.183 0.000 0.752 1146 E HN 0.586 nan 8.360 nan 0.000 0.466 1147 L N 0.796 121.833 121.223 -0.310 0.000 1.989 1147 L HA -0.155 4.187 4.340 0.003 0.000 0.211 1147 L C 2.654 179.302 176.870 -0.370 0.000 1.071 1147 L CA 1.511 56.185 54.840 -0.275 0.000 0.749 1147 L CB -0.194 41.730 42.059 -0.225 0.000 0.890 1147 L HN 0.269 nan 8.230 nan 0.000 0.431 1148 I N -0.587 119.593 120.570 -0.650 0.000 2.286 1148 I HA -0.278 3.893 4.170 0.003 0.000 0.245 1148 I C 2.289 178.246 176.117 -0.266 0.000 1.104 1148 I CA 1.269 62.232 61.300 -0.560 0.000 1.397 1148 I CB 0.065 37.595 38.000 -0.783 0.000 1.072 1148 I HN 0.259 nan 8.210 nan 0.000 0.417 1149 I N 0.060 120.463 120.570 -0.279 0.000 2.226 1149 I HA -0.279 3.893 4.170 0.003 0.000 0.245 1149 I C 2.525 178.728 176.117 0.145 0.000 1.100 1149 I CA 1.265 62.559 61.300 -0.011 0.000 1.374 1149 I CB -0.386 37.574 38.000 -0.067 0.000 1.057 1149 I HN 0.145 nan 8.210 nan 0.000 0.413 1150 S N 0.163 115.874 115.700 0.019 0.000 2.382 1150 S HA -0.221 4.251 4.470 0.003 0.000 0.228 1150 S C 1.913 176.576 174.600 0.104 0.000 1.027 1150 S CA 1.492 59.730 58.200 0.063 0.000 0.991 1150 S CB -0.244 62.936 63.200 -0.034 0.000 0.823 1150 S HN 0.408 nan 8.310 nan 0.000 0.469 1151 E N 1.483 121.700 120.200 0.028 0.000 2.106 1151 E HA -0.076 4.276 4.350 0.003 0.000 0.192 1151 E C 1.833 178.496 176.600 0.106 0.000 0.984 1151 E CA 0.961 57.387 56.400 0.043 0.000 0.806 1151 E CB -0.424 29.252 29.700 -0.041 0.000 0.750 1151 E HN 0.270 nan 8.360 nan 0.000 0.458 1152 V N 0.252 120.218 119.914 0.087 0.000 2.343 1152 V HA -0.207 3.915 4.120 0.003 0.000 0.247 1152 V C 2.042 178.185 176.094 0.082 0.000 1.051 1152 V CA 1.818 64.168 62.300 0.083 0.000 1.036 1152 V CB -0.649 31.209 31.823 0.057 0.000 0.654 1152 V HN 0.229 nan 8.190 nan 0.000 0.451 1153 F N 0.642 120.633 119.950 0.068 0.000 2.095 1153 F HA -0.188 4.341 4.527 0.003 0.000 0.298 1153 F C 2.480 178.313 175.800 0.055 0.000 1.104 1153 F CA 2.296 60.321 58.000 0.040 0.000 1.232 1153 F CB -0.419 38.574 39.000 -0.011 0.000 0.987 1153 F HN 0.027 nan 8.300 nan 0.000 0.475 1154 K N -0.231 120.319 120.400 0.250 0.000 2.026 1154 K HA -0.254 4.068 4.320 0.003 0.000 0.208 1154 K C 2.227 178.921 176.600 0.156 0.000 1.048 1154 K CA 1.760 58.145 56.287 0.163 0.000 0.929 1154 K CB -0.612 31.965 32.500 0.129 0.000 0.713 1154 K HN 0.205 nan 8.250 nan 0.000 0.439 1155 F N 1.217 121.194 119.950 0.045 0.000 2.126 1155 F HA -0.237 4.292 4.527 0.003 0.000 0.299 1155 F C 2.525 178.339 175.800 0.023 0.000 1.096 1155 F CA 1.985 60.004 58.000 0.032 0.000 1.255 1155 F CB -0.666 38.354 39.000 0.033 0.000 0.997 1155 F HN 0.094 nan 8.300 nan 0.000 0.479 1156 S N -0.615 115.142 115.700 0.094 0.000 2.383 1156 S HA -0.185 4.287 4.470 0.003 0.000 0.227 1156 S C 2.359 176.918 174.600 -0.068 0.000 1.026 1156 S CA 1.584 59.771 58.200 -0.023 0.000 0.981 1156 S CB -0.861 62.347 63.200 0.013 0.000 0.818 1156 S HN 0.632 nan 8.310 nan 0.000 0.472 1157 S N 0.694 116.390 115.700 -0.006 0.000 2.402 1157 S HA 0.051 4.523 4.470 0.003 0.000 0.229 1157 S C 1.614 176.181 174.600 -0.056 0.000 1.021 1157 S CA 0.694 58.891 58.200 -0.004 0.000 0.974 1157 S CB -0.432 62.793 63.200 0.042 0.000 0.800 1157 S HN 0.591 nan 8.310 nan 0.000 0.484 1158 K N 1.151 121.489 120.400 -0.103 0.000 2.404 1158 K HA 0.272 4.594 4.320 0.003 0.000 0.194 1158 K C -0.250 176.233 176.600 -0.196 0.000 1.023 1158 K CA 0.011 56.225 56.287 -0.122 0.000 1.094 1158 K CB 0.080 32.523 32.500 -0.095 0.000 0.841 1158 K HN 0.392 nan 8.250 nan 0.000 0.523 1159 N N 1.357 119.890 118.700 -0.277 0.000 2.260 1159 N HA 0.147 4.889 4.740 0.003 0.000 0.293 1159 N C -1.215 174.175 175.510 -0.200 0.000 1.058 1159 N CA -0.468 52.395 53.050 -0.312 0.000 0.824 1159 N CB 2.022 40.124 38.487 -0.642 0.000 1.551 1159 N HN -0.027 nan 8.380 nan 0.000 0.475 1160 Q N 1.660 121.383 119.800 -0.129 0.000 2.322 1160 Q HA 0.444 4.786 4.340 0.003 0.000 0.256 1160 Q C -0.479 175.485 176.000 -0.061 0.000 0.960 1160 Q CA -0.145 55.612 55.803 -0.076 0.000 0.934 1160 Q CB 1.530 30.239 28.738 -0.049 0.000 1.200 1160 Q HN 0.322 nan 8.270 nan 0.000 0.435 1161 L N 2.833 124.034 121.223 -0.038 0.000 2.309 1161 L HA 0.322 4.664 4.340 0.003 0.000 0.282 1161 L C 0.858 177.735 176.870 0.011 0.000 1.036 1161 L CA -0.396 54.444 54.840 0.001 0.000 0.806 1161 L CB 1.250 43.331 42.059 0.036 0.000 1.220 1161 L HN 0.600 nan 8.230 nan 0.000 0.429 1162 K N 0.179 120.591 120.400 0.019 0.000 2.244 1162 K HA 0.033 4.355 4.320 0.003 0.000 0.200 1162 K C 1.342 177.954 176.600 0.020 0.000 1.052 1162 K CA 1.211 57.508 56.287 0.016 0.000 0.980 1162 K CB 0.363 32.871 32.500 0.014 0.000 0.838 1162 K HN 0.825 nan 8.250 nan 0.000 0.481 1163 T N -1.652 112.920 114.554 0.030 0.000 3.057 1163 T HA 0.128 4.480 4.350 0.003 0.000 0.254 1163 T C 0.403 175.124 174.700 0.035 0.000 0.965 1163 T CA -0.460 61.657 62.100 0.028 0.000 0.978 1163 T CB -0.214 68.668 68.868 0.024 0.000 1.169 1163 T HN -0.041 nan 8.240 nan 0.000 0.489 1164 L N 2.815 124.071 121.223 0.055 0.000 2.562 1164 L HA 0.343 4.685 4.340 0.003 0.000 0.271 1164 L C 0.868 177.773 176.870 0.058 0.000 1.167 1164 L CA 0.655 55.533 54.840 0.063 0.000 0.917 1164 L CB 0.265 42.391 42.059 0.112 0.000 1.187 1164 L HN 0.303 nan 8.230 nan 0.000 0.482 1165 Q N 2.858 122.681 119.800 0.039 0.000 2.288 1165 Q HA 0.285 4.627 4.340 0.003 0.000 0.256 1165 Q C -0.478 175.541 176.000 0.032 0.000 0.835 1165 Q CA 0.142 55.965 55.803 0.032 0.000 0.958 1165 Q CB 0.980 29.733 28.738 0.025 0.000 1.125 1165 Q HN 0.700 nan 8.270 nan 0.000 0.513 1166 E N 0.629 120.855 120.200 0.044 0.000 2.275 1166 E HA 0.414 4.766 4.350 0.003 0.000 0.270 1166 E C -1.517 175.133 176.600 0.083 0.000 0.882 1166 E CA -0.501 55.946 56.400 0.079 0.000 0.758 1166 E CB 3.124 32.932 29.700 0.180 0.000 1.195 1166 E HN -0.169 nan 8.360 nan 0.000 0.419 1167 V N 3.297 123.235 119.914 0.041 0.000 2.378 1167 V HA 0.254 4.376 4.120 0.003 0.000 0.288 1167 V C -0.499 175.522 176.094 -0.122 0.000 1.016 1167 V CA -0.691 61.594 62.300 -0.026 0.000 0.840 1167 V CB 0.962 32.727 31.823 -0.097 0.000 0.994 1167 V HN 0.679 nan 8.190 nan 0.000 0.431 1168 H N 4.588 123.502 119.070 -0.260 0.000 2.467 1168 H HA 0.446 5.004 4.556 0.003 0.000 0.326 1168 H C -1.232 173.964 175.328 -0.219 0.000 1.094 1168 H CA -0.614 55.291 56.048 -0.239 0.000 1.253 1168 H CB 1.610 31.307 29.762 -0.107 0.000 1.439 1168 H HN 0.471 nan 8.280 nan 0.000 0.479 1169 F N 3.177 123.235 119.950 0.180 0.000 2.371 1169 F HA 0.150 4.679 4.527 0.004 0.000 0.363 1169 F C -0.236 175.513 175.800 -0.084 0.000 1.122 1169 F CA -0.856 57.170 58.000 0.044 0.000 1.129 1169 F CB 0.463 39.420 39.000 -0.071 0.000 1.173 1169 F HN 0.276 nan 8.300 nan 0.000 0.489 1170 L N 5.222 126.514 121.223 0.115 0.000 2.261 1170 L HA 0.393 4.735 4.340 0.003 0.000 0.289 1170 L C -0.401 176.445 176.870 -0.041 0.000 1.059 1170 L CA -0.139 54.718 54.840 0.027 0.000 0.816 1170 L CB 0.559 42.641 42.059 0.039 0.000 1.191 1170 L HN 0.425 nan 8.230 nan 0.000 0.431 1171 L N 3.443 124.622 121.223 -0.073 0.000 2.313 1171 L HA 0.403 4.745 4.340 0.003 0.000 0.283 1171 L C 0.229 177.093 176.870 -0.010 0.000 1.013 1171 L CA -0.817 53.980 54.840 -0.073 0.000 0.816 1171 L CB 1.199 43.187 42.059 -0.117 0.000 1.236 1171 L HN 0.469 nan 8.230 nan 0.000 0.419 1172 H N 5.090 124.124 119.070 -0.061 0.000 2.964 1172 H HA 0.046 4.604 4.556 0.003 0.000 0.328 1172 H C -1.865 173.420 175.328 -0.071 0.000 1.030 1172 H CA -1.079 54.935 56.048 -0.058 0.000 1.445 1172 H CB 1.703 31.428 29.762 -0.061 0.000 1.449 1172 H HN 0.373 nan 8.280 nan 0.000 0.581 1173 P HA -0.173 nan 4.420 nan 0.000 0.217 1173 P C 1.285 178.565 177.300 -0.034 0.000 1.148 1173 P CA 2.111 65.167 63.100 -0.072 0.000 0.828 1173 P CB 0.179 31.797 31.700 -0.136 0.000 0.783 1174 S N -2.772 112.987 115.700 0.097 0.000 2.558 1174 S HA 0.006 4.478 4.470 0.003 0.000 0.217 1174 S C 1.021 175.374 174.600 -0.411 0.000 0.975 1174 S CA 0.022 58.089 58.200 -0.223 0.000 0.912 1174 S CB -0.660 62.516 63.200 -0.040 0.000 0.776 1174 S HN -0.021 nan 8.310 nan 0.000 0.526 1175 D N 1.950 122.258 120.400 -0.154 0.000 2.619 1175 D HA 0.102 4.744 4.640 0.003 0.000 0.224 1175 D C 0.730 177.002 176.300 -0.048 0.000 1.133 1175 D CA -0.216 53.723 54.000 -0.102 0.000 1.017 1175 D CB -0.277 40.517 40.800 -0.011 0.000 1.077 1175 D HN 0.300 nan 8.370 nan 0.000 0.503 1176 H N 1.156 120.263 119.070 0.062 0.000 2.387 1176 H HA -0.097 4.462 4.556 0.005 0.000 0.299 1176 H C 1.460 176.829 175.328 0.069 0.000 1.090 1176 H CA 0.966 57.051 56.048 0.063 0.000 1.332 1176 H CB 0.323 30.115 29.762 0.051 0.000 1.386 1176 H HN 0.522 nan 8.280 nan 0.000 0.516 1177 E N 0.420 120.718 120.200 0.163 0.000 2.038 1177 E HA -0.155 4.197 4.350 0.003 0.000 0.195 1177 E C 2.195 178.878 176.600 0.138 0.000 1.000 1177 E CA 0.808 57.281 56.400 0.120 0.000 0.803 1177 E CB 0.093 29.839 29.700 0.076 0.000 0.750 1177 E HN 0.335 nan 8.360 nan 0.000 0.448 1178 N N 0.614 119.401 118.700 0.145 0.000 2.120 1178 N HA -0.119 4.623 4.740 0.003 0.000 0.188 1178 N C 1.918 177.596 175.510 0.279 0.000 1.024 1178 N CA 0.885 54.077 53.050 0.237 0.000 0.852 1178 N CB -0.129 38.467 38.487 0.182 0.000 1.003 1178 N HN 0.165 nan 8.380 nan 0.000 0.424 1179 I N 0.984 121.661 120.570 0.179 0.000 2.194 1179 I HA -0.318 3.854 4.170 0.003 0.000 0.246 1179 I C 2.521 178.757 176.117 0.197 0.000 1.093 1179 I CA 1.214 62.615 61.300 0.168 0.000 1.355 1179 I CB -0.235 37.860 38.000 0.158 0.000 1.046 1179 I HN 0.148 nan 8.210 nan 0.000 0.413 1180 Q N 1.141 121.049 119.800 0.180 0.000 2.020 1180 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 1180 Q C 2.213 178.298 176.000 0.142 0.000 0.982 1180 Q CA 2.331 58.225 55.803 0.151 0.000 0.838 1180 Q CB -0.365 28.445 28.738 0.120 0.000 0.899 1180 Q HN 0.483 nan 8.270 nan 0.000 0.423 1181 A N -0.602 122.304 122.820 0.142 0.000 1.883 1181 A HA -0.169 4.153 4.320 0.003 0.000 0.217 1181 A C 2.001 179.607 177.584 0.037 0.000 1.186 1181 A CA 1.614 53.691 52.037 0.066 0.000 0.624 1181 A CB -1.034 17.993 19.000 0.044 0.000 0.822 1181 A HN 0.494 nan 8.150 nan 0.000 0.444 1182 F N 0.485 120.455 119.950 0.033 0.000 2.146 1182 F HA -0.119 4.409 4.527 0.002 0.000 0.298 1182 F C 2.856 178.686 175.800 0.050 0.000 1.096 1182 F CA 1.576 59.590 58.000 0.023 0.000 1.275 1182 F CB -0.177 38.809 39.000 -0.023 0.000 1.008 1182 F HN 0.147 nan 8.300 nan 0.000 0.480 1183 S N -0.121 115.705 115.700 0.210 0.000 2.356 1183 S HA -0.204 4.268 4.470 0.003 0.000 0.223 1183 S C 1.585 176.281 174.600 0.160 0.000 1.032 1183 S CA 1.544 59.854 58.200 0.183 0.000 1.005 1183 S CB -0.415 62.916 63.200 0.218 0.000 0.867 1183 S HN 0.324 nan 8.310 nan 0.000 0.449 1184 D N 0.864 121.335 120.400 0.118 0.000 2.133 1184 D HA -0.124 4.518 4.640 0.003 0.000 0.195 1184 D C 2.024 178.331 176.300 0.013 0.000 0.997 1184 D CA 1.172 55.211 54.000 0.064 0.000 0.840 1184 D CB -0.311 40.513 40.800 0.039 0.000 0.947 1184 D HN 0.365 nan 8.370 nan 0.000 0.452 1185 E N -0.366 119.839 120.200 0.009 0.000 2.107 1185 E HA -0.061 4.291 4.350 0.003 0.000 0.191 1185 E C 1.927 178.499 176.600 -0.048 0.000 0.982 1185 E CA 0.641 57.013 56.400 -0.045 0.000 0.809 1185 E CB -0.440 29.192 29.700 -0.114 0.000 0.756 1185 E HN 0.290 nan 8.360 nan 0.000 0.459 1186 F N 0.411 120.208 119.950 -0.255 0.000 2.095 1186 F HA -0.206 4.323 4.527 0.003 0.000 0.298 1186 F C 2.330 177.614 175.800 -0.860 0.000 1.104 1186 F CA 0.971 58.660 58.000 -0.517 0.000 1.232 1186 F CB -0.388 38.228 39.000 -0.639 0.000 0.987 1186 F HN 0.158 nan 8.300 nan 0.000 0.475 1187 A N 0.346 122.854 122.820 -0.521 0.000 1.873 1187 A HA -0.239 4.083 4.320 0.003 0.000 0.218 1187 A C 2.245 179.761 177.584 -0.113 0.000 1.193 1187 A CA 1.820 53.727 52.037 -0.216 0.000 0.629 1187 A CB -0.774 18.287 19.000 0.101 0.000 0.826 1187 A HN 0.292 nan 8.150 nan 0.000 0.447 1188 R N -1.173 119.262 120.500 -0.109 0.000 2.083 1188 R HA -0.121 4.221 4.340 0.003 0.000 0.237 1188 R C 2.457 178.677 176.300 -0.134 0.000 1.137 1188 R CA 1.443 57.483 56.100 -0.099 0.000 0.951 1188 R CB -0.351 29.889 30.300 -0.101 0.000 0.851 1188 R HN 0.384 nan 8.270 nan 0.000 0.434 1189 R N 0.246 120.630 120.500 -0.194 0.000 2.081 1189 R HA -0.060 4.281 4.340 0.003 0.000 0.235 1189 R C 2.168 178.383 176.300 -0.143 0.000 1.131 1189 R CA 1.476 57.443 56.100 -0.223 0.000 0.960 1189 R CB -0.702 29.435 30.300 -0.272 0.000 0.856 1189 R HN 0.246 nan 8.270 nan 0.000 0.436 1190 A N 1.612 124.364 122.820 -0.114 0.000 1.969 1190 A HA -0.115 4.207 4.320 0.003 0.000 0.218 1190 A C 1.422 179.034 177.584 0.046 0.000 1.169 1190 A CA 0.487 52.541 52.037 0.028 0.000 0.635 1190 A CB -0.556 18.567 19.000 0.205 0.000 0.810 1190 A HN 0.403 nan 8.150 nan 0.000 0.445 1191 N N 0.000 118.710 118.700 0.017 0.000 1.763 1191 N HA 0.000 4.742 4.740 0.003 0.000 0.220 1191 N CA 0.000 53.060 53.050 0.017 0.000 0.885 1191 N CB 0.000 38.488 38.487 0.002 0.000 1.341 1191 N HN 0.000 nan 8.380 nan 0.000 0.667