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 1wc1_1_B DATA FIRST_RESID 1005 DATA SEQUENCE RPEPRLITIL FSDIVGFTRM SNALQSQGVA ELLNEYLGEM TRAVFENQGT DATA SEQUENCE VDKFVGDAIM ALYGAPEEMS PSEQVRRAIA TARQMLVALE KLNQGWQERG DATA SEQUENCE LVGRNEVPPV RFRCGIHQGM AVVGLFGSQE RSDFTAIGPS VNIAARLQEA DATA SEQUENCE TAPNSIMVSA MVAQYVPDEE IIKREFLELK GIDEPVMTCV INPNML 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 1005 R HA 0.000 nan 4.340 nan 0.000 0.208 1005 R C 0.000 176.265 176.300 -0.059 0.000 0.893 1005 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 1005 R CB 0.000 30.313 30.300 0.022 0.000 0.687 1006 P HA -0.135 nan 4.420 nan 0.000 0.212 1006 P C -0.705 176.577 177.300 -0.031 0.000 0.974 1006 P CA 1.334 64.336 63.100 -0.164 0.000 1.226 1006 P CB -0.194 31.303 31.700 -0.339 0.000 1.258 1007 E N 4.412 124.625 120.200 0.021 0.000 2.238 1007 E HA 0.573 4.923 4.350 0.000 0.000 0.267 1007 E C -2.858 173.775 176.600 0.054 0.000 0.887 1007 E CA -2.959 53.462 56.400 0.036 0.000 0.769 1007 E CB 1.971 31.692 29.700 0.036 0.000 1.187 1007 E HN 0.110 nan 8.360 nan 0.000 0.416 1008 P HA 0.134 nan 4.420 nan 0.000 0.276 1008 P C -0.971 176.354 177.300 0.041 0.000 1.230 1008 P CA -0.303 62.825 63.100 0.046 0.000 0.776 1008 P CB 1.043 32.766 31.700 0.039 0.000 0.888 1009 R N 2.541 123.064 120.500 0.039 0.000 2.680 1009 R HA 0.430 4.770 4.340 0.000 0.000 0.269 1009 R C -1.520 174.797 176.300 0.028 0.000 1.026 1009 R CA -1.025 55.097 56.100 0.036 0.000 0.889 1009 R CB 1.329 31.657 30.300 0.047 0.000 1.241 1009 R HN 0.316 nan 8.270 nan 0.000 0.463 1010 L N 6.088 127.327 121.223 0.025 0.000 2.325 1010 L HA 0.436 4.776 4.340 0.000 0.000 0.284 1010 L C -0.574 176.306 176.870 0.016 0.000 1.089 1010 L CA 0.175 55.024 54.840 0.016 0.000 0.836 1010 L CB 0.379 42.450 42.059 0.021 0.000 1.184 1010 L HN 0.566 nan 8.230 nan 0.000 0.444 1011 I N 0.432 121.004 120.570 0.003 0.000 3.145 1011 I HA 0.680 4.850 4.170 0.000 0.000 0.313 1011 I C -0.666 175.449 176.117 -0.003 0.000 1.122 1011 I CA -0.654 60.657 61.300 0.017 0.000 0.987 1011 I CB 2.469 40.483 38.000 0.024 0.000 1.236 1011 I HN 0.311 nan 8.210 nan 0.000 0.453 1012 T N 3.472 118.053 114.554 0.045 0.000 2.807 1012 T HA 0.701 5.051 4.350 0.000 0.000 0.279 1012 T C -0.521 174.240 174.700 0.102 0.000 0.993 1012 T CA -0.180 61.944 62.100 0.039 0.000 0.970 1012 T CB 1.353 70.240 68.868 0.031 0.000 0.950 1012 T HN 0.355 nan 8.240 nan 0.000 0.441 1013 I N 3.212 123.814 120.570 0.053 0.000 2.433 1013 I HA 0.554 4.724 4.170 0.000 0.000 0.292 1013 I C -0.592 175.528 176.117 0.005 0.000 1.001 1013 I CA -0.670 60.629 61.300 -0.001 0.000 1.119 1013 I CB 1.749 39.726 38.000 -0.039 0.000 1.289 1013 I HN 0.434 nan 8.210 nan 0.000 0.438 1014 L N 6.163 127.344 121.223 -0.070 0.000 2.362 1014 L HA 0.656 4.996 4.340 0.000 0.000 0.275 1014 L C -1.736 175.016 176.870 -0.197 0.000 0.998 1014 L CA -0.309 54.521 54.840 -0.016 0.000 0.820 1014 L CB 1.190 43.317 42.059 0.115 0.000 1.270 1014 L HN 0.433 nan 8.230 nan 0.000 0.415 1015 F N 3.066 123.061 119.950 0.075 0.000 2.493 1015 F HA 0.505 5.033 4.527 0.000 0.000 0.329 1015 F C 0.068 175.905 175.800 0.062 0.000 1.126 1015 F CA -0.500 57.532 58.000 0.054 0.000 0.937 1015 F CB 2.403 41.434 39.000 0.052 0.000 1.146 1015 F HN 0.497 nan 8.300 nan 0.000 0.442 1016 S N 2.501 118.333 115.700 0.220 0.000 2.513 1016 S HA 0.647 5.117 4.470 0.000 0.000 0.299 1016 S C -1.578 173.114 174.600 0.152 0.000 1.087 1016 S CA -0.673 57.597 58.200 0.117 0.000 1.012 1016 S CB 2.286 65.355 63.200 -0.219 0.000 1.044 1016 S HN 0.632 nan 8.310 nan 0.000 0.485 1017 D N 1.887 122.406 120.400 0.199 0.000 2.990 1017 D HA 0.311 4.951 4.640 0.000 0.000 0.227 1017 D C -0.597 175.804 176.300 0.169 0.000 1.249 1017 D CA -0.478 53.606 54.000 0.140 0.000 0.891 1017 D CB 1.617 42.478 40.800 0.102 0.000 1.647 1017 D HN 0.671 nan 8.370 nan 0.000 0.530 1018 I N 2.358 122.955 120.570 0.046 0.000 2.618 1018 I HA 0.014 4.184 4.170 0.000 0.000 0.284 1018 I C 0.640 176.816 176.117 0.098 0.000 1.146 1018 I CA -0.350 60.975 61.300 0.042 0.000 1.425 1018 I CB 1.123 39.035 38.000 -0.148 0.000 1.383 1018 I HN 0.103 nan 8.210 nan 0.000 0.562 1019 V N 6.007 125.991 119.914 0.116 0.000 2.508 1019 V HA 0.205 4.325 4.120 0.000 0.000 0.281 1019 V C 1.088 177.229 176.094 0.077 0.000 1.041 1019 V CA 0.263 62.615 62.300 0.087 0.000 1.016 1019 V CB 0.689 32.553 31.823 0.069 0.000 0.984 1019 V HN 1.129 nan 8.190 nan 0.000 0.478 1020 G N 4.371 113.212 108.800 0.068 0.000 2.338 1020 G HA2 -0.328 3.632 3.960 0.000 0.000 0.296 1020 G HA3 -0.328 3.632 3.960 0.000 0.000 0.296 1020 G C 0.402 175.332 174.900 0.049 0.000 1.040 1020 G CA 0.698 45.825 45.100 0.044 0.000 1.004 1020 G HN 0.858 nan 8.290 nan 0.000 0.509 1021 F N 0.576 120.491 119.950 -0.058 0.000 2.186 1021 F HA -0.026 4.501 4.527 0.000 0.000 0.299 1021 F C 2.565 178.322 175.800 -0.072 0.000 1.090 1021 F CA 2.378 60.327 58.000 -0.085 0.000 1.307 1021 F CB -0.217 38.728 39.000 -0.091 0.000 1.019 1021 F HN 0.222 nan 8.300 nan 0.000 0.489 1022 T N 0.984 115.526 114.554 -0.019 0.000 2.684 1022 T HA -0.224 4.126 4.350 0.000 0.000 0.267 1022 T C 1.976 176.576 174.700 -0.166 0.000 1.036 1022 T CA 1.904 63.948 62.100 -0.094 0.000 1.148 1022 T CB -0.274 68.590 68.868 -0.006 0.000 0.863 1022 T HN 0.284 nan 8.240 nan 0.000 0.436 1023 R N 0.680 121.108 120.500 -0.120 0.000 2.096 1023 R HA -0.068 4.272 4.340 0.000 0.000 0.240 1023 R C 2.612 178.804 176.300 -0.179 0.000 1.139 1023 R CA 1.580 57.611 56.100 -0.116 0.000 0.952 1023 R CB -0.439 29.815 30.300 -0.077 0.000 0.854 1023 R HN 0.397 nan 8.270 nan 0.000 0.436 1024 M N 0.302 119.742 119.600 -0.267 0.000 2.077 1024 M HA -0.121 4.359 4.480 0.000 0.000 0.261 1024 M C 2.208 178.271 176.300 -0.395 0.000 1.070 1024 M CA 1.557 56.653 55.300 -0.340 0.000 1.125 1024 M CB -0.243 32.089 32.600 -0.447 0.000 1.339 1024 M HN 0.086 nan 8.290 nan 0.000 0.409 1025 S N 0.829 116.188 115.700 -0.568 0.000 2.488 1025 S HA -0.099 4.371 4.470 0.000 0.000 0.246 1025 S C 1.309 175.767 174.600 -0.237 0.000 0.992 1025 S CA 0.902 58.836 58.200 -0.443 0.000 0.963 1025 S CB -0.469 62.465 63.200 -0.443 0.000 0.754 1025 S HN 0.427 nan 8.310 nan 0.000 0.519 1026 N N 0.283 118.863 118.700 -0.199 0.000 2.322 1026 N HA 0.232 4.972 4.740 0.000 0.000 0.181 1026 N C 1.130 176.573 175.510 -0.112 0.000 1.088 1026 N CA 0.627 53.600 53.050 -0.127 0.000 0.885 1026 N CB 0.291 38.717 38.487 -0.100 0.000 1.013 1026 N HN 0.393 nan 8.380 nan 0.000 0.472 1027 A N -0.112 122.628 122.820 -0.133 0.000 2.343 1027 A HA 0.313 4.633 4.320 0.000 0.000 0.223 1027 A C 0.270 177.788 177.584 -0.111 0.000 1.214 1027 A CA 0.104 52.077 52.037 -0.107 0.000 0.900 1027 A CB 0.431 19.370 19.000 -0.101 0.000 0.942 1027 A HN 0.021 nan 8.150 nan 0.000 0.507 1028 L N 0.137 121.277 121.223 -0.139 0.000 2.333 1028 L HA 0.440 4.780 4.340 0.000 0.000 0.269 1028 L C -0.258 176.547 176.870 -0.107 0.000 1.010 1028 L CA -0.478 54.284 54.840 -0.131 0.000 0.818 1028 L CB 1.615 43.567 42.059 -0.178 0.000 1.306 1028 L HN 0.198 nan 8.230 nan 0.000 0.430 1029 Q N 0.342 120.092 119.800 -0.082 0.000 2.368 1029 Q HA 0.183 4.523 4.340 0.000 0.000 0.237 1029 Q C 1.327 177.290 176.000 -0.063 0.000 0.987 1029 Q CA 0.460 56.226 55.803 -0.062 0.000 0.896 1029 Q CB 0.814 29.525 28.738 -0.044 0.000 1.241 1029 Q HN 0.811 nan 8.270 nan 0.000 0.485 1030 S N 1.188 116.860 115.700 -0.046 0.000 2.372 1030 S HA -0.263 4.207 4.470 0.000 0.000 0.227 1030 S C 1.386 175.967 174.600 -0.030 0.000 1.044 1030 S CA 1.392 59.570 58.200 -0.036 0.000 1.050 1030 S CB -0.037 63.151 63.200 -0.021 0.000 0.901 1030 S HN 0.508 nan 8.310 nan 0.000 0.447 1031 Q N 1.226 121.011 119.800 -0.026 0.000 2.170 1031 Q HA 0.049 4.389 4.340 0.000 0.000 0.203 1031 Q C 2.426 178.408 176.000 -0.030 0.000 0.976 1031 Q CA 1.556 57.348 55.803 -0.018 0.000 0.858 1031 Q CB -1.278 27.453 28.738 -0.011 0.000 0.907 1031 Q HN 0.747 nan 8.270 nan 0.000 0.433 1032 G N 0.182 108.950 108.800 -0.052 0.000 2.394 1032 G HA2 -0.137 3.823 3.960 0.000 0.000 0.214 1032 G HA3 -0.137 3.823 3.960 0.000 0.000 0.214 1032 G C 1.633 176.467 174.900 -0.110 0.000 1.176 1032 G CA 0.792 45.843 45.100 -0.082 0.000 0.786 1032 G HN 0.254 nan 8.290 nan 0.000 0.533 1033 V N 1.753 121.605 119.914 -0.103 0.000 2.287 1033 V HA -0.169 3.951 4.120 0.000 0.000 0.248 1033 V C 3.351 179.436 176.094 -0.014 0.000 1.053 1033 V CA 2.135 64.381 62.300 -0.091 0.000 1.027 1033 V CB -0.989 30.783 31.823 -0.084 0.000 0.646 1033 V HN 0.470 nan 8.190 nan 0.000 0.447 1034 A N -0.485 122.332 122.820 -0.005 0.000 1.883 1034 A HA -0.298 4.022 4.320 0.000 0.000 0.217 1034 A C 2.297 179.889 177.584 0.014 0.000 1.186 1034 A CA 2.160 54.205 52.037 0.013 0.000 0.624 1034 A CB -0.572 18.434 19.000 0.011 0.000 0.822 1034 A HN 0.631 nan 8.150 nan 0.000 0.444 1035 E N -0.528 119.673 120.200 0.002 0.000 2.051 1035 E HA -0.187 4.163 4.350 0.000 0.000 0.192 1035 E C 2.002 178.628 176.600 0.043 0.000 0.991 1035 E CA 1.274 57.692 56.400 0.030 0.000 0.799 1035 E CB -0.201 29.514 29.700 0.024 0.000 0.748 1035 E HN 0.586 nan 8.360 nan 0.000 0.449 1036 L N 0.359 121.532 121.223 -0.082 0.000 2.005 1036 L HA -0.150 4.190 4.340 0.000 0.000 0.207 1036 L C 2.476 179.334 176.870 -0.018 0.000 1.072 1036 L CA 0.945 55.637 54.840 -0.246 0.000 0.744 1036 L CB -0.292 41.397 42.059 -0.617 0.000 0.895 1036 L HN 0.251 nan 8.230 nan 0.000 0.433 1037 L N 0.490 121.720 121.223 0.013 0.000 2.012 1037 L HA -0.263 4.077 4.340 0.000 0.000 0.210 1037 L C 2.259 179.181 176.870 0.088 0.000 1.073 1037 L CA 1.876 56.754 54.840 0.063 0.000 0.748 1037 L CB -1.044 41.041 42.059 0.044 0.000 0.891 1037 L HN 0.364 nan 8.230 nan 0.000 0.431 1038 N N -0.274 118.459 118.700 0.055 0.000 2.188 1038 N HA -0.174 4.566 4.740 0.000 0.000 0.184 1038 N C 1.762 177.330 175.510 0.098 0.000 1.018 1038 N CA 1.426 54.494 53.050 0.031 0.000 0.858 1038 N CB -0.098 38.404 38.487 0.025 0.000 0.989 1038 N HN 0.552 nan 8.380 nan 0.000 0.426 1039 E N -0.384 119.942 120.200 0.209 0.000 2.106 1039 E HA -0.180 4.170 4.350 0.000 0.000 0.192 1039 E C 1.661 178.442 176.600 0.300 0.000 0.984 1039 E CA 0.650 57.214 56.400 0.274 0.000 0.806 1039 E CB -0.143 29.830 29.700 0.456 0.000 0.750 1039 E HN 0.405 nan 8.360 nan 0.000 0.458 1040 Y N 1.419 121.900 120.300 0.303 0.000 2.114 1040 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 1040 Y C 1.925 177.850 175.900 0.041 0.000 1.143 1040 Y CA 1.453 59.705 58.100 0.253 0.000 1.135 1040 Y CB -0.228 38.392 38.460 0.267 0.000 0.980 1040 Y HN -0.062 nan 8.280 nan 0.000 0.499 1041 L N -0.297 120.923 121.223 -0.006 0.000 2.083 1041 L HA -0.176 4.164 4.340 0.000 0.000 0.209 1041 L C 2.710 179.469 176.870 -0.186 0.000 1.083 1041 L CA 1.241 55.935 54.840 -0.243 0.000 0.752 1041 L CB -1.273 40.521 42.059 -0.442 0.000 0.899 1041 L HN 0.459 nan 8.230 nan 0.000 0.433 1042 G N -0.526 108.223 108.800 -0.084 0.000 2.459 1042 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 1042 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 1042 G C 1.490 176.350 174.900 -0.067 0.000 1.183 1042 G CA 0.419 45.498 45.100 -0.036 0.000 0.776 1042 G HN 0.240 nan 8.290 nan 0.000 0.552 1043 E N 0.047 120.189 120.200 -0.096 0.000 2.072 1043 E HA -0.044 4.306 4.350 0.000 0.000 0.191 1043 E C 2.747 179.236 176.600 -0.185 0.000 0.985 1043 E CA 0.658 56.987 56.400 -0.117 0.000 0.801 1043 E CB -0.273 29.360 29.700 -0.113 0.000 0.750 1043 E HN 0.295 nan 8.360 nan 0.000 0.452 1044 M N 0.215 119.621 119.600 -0.324 0.000 2.132 1044 M HA -0.084 4.396 4.480 0.000 0.000 0.263 1044 M C 2.283 178.421 176.300 -0.269 0.000 1.065 1044 M CA 1.255 56.336 55.300 -0.366 0.000 1.122 1044 M CB -1.513 30.714 32.600 -0.622 0.000 1.365 1044 M HN -0.011 nan 8.290 nan 0.000 0.411 1045 T N 0.238 114.644 114.554 -0.246 0.000 2.720 1045 T HA -0.185 4.165 4.350 0.000 0.000 0.268 1045 T C 1.945 176.381 174.700 -0.441 0.000 1.037 1045 T CA 1.628 63.513 62.100 -0.357 0.000 1.144 1045 T CB -0.256 68.491 68.868 -0.202 0.000 0.864 1045 T HN 0.366 nan 8.240 nan 0.000 0.444 1046 R N 0.730 121.126 120.500 -0.174 0.000 2.096 1046 R HA -0.040 4.300 4.340 0.000 0.000 0.235 1046 R C 2.527 178.807 176.300 -0.034 0.000 1.127 1046 R CA 1.433 57.517 56.100 -0.026 0.000 0.968 1046 R CB -0.405 29.900 30.300 0.009 0.000 0.861 1046 R HN 0.367 nan 8.270 nan 0.000 0.440 1047 A N 0.258 123.029 122.820 -0.082 0.000 1.933 1047 A HA -0.078 4.242 4.320 0.000 0.000 0.218 1047 A C 2.222 179.792 177.584 -0.023 0.000 1.175 1047 A CA 1.454 53.467 52.037 -0.040 0.000 0.628 1047 A CB -0.376 18.593 19.000 -0.052 0.000 0.814 1047 A HN 0.230 nan 8.150 nan 0.000 0.444 1048 V N -0.977 118.866 119.914 -0.120 0.000 2.270 1048 V HA -0.202 3.918 4.120 0.000 0.000 0.245 1048 V C 2.323 178.416 176.094 -0.001 0.000 1.043 1048 V CA 1.933 64.169 62.300 -0.106 0.000 1.014 1048 V CB -0.991 30.634 31.823 -0.330 0.000 0.645 1048 V HN 0.531 nan 8.190 nan 0.000 0.447 1049 F N 0.697 120.637 119.950 -0.017 0.000 2.134 1049 F HA -0.134 4.393 4.527 0.000 0.000 0.299 1049 F C 2.475 178.271 175.800 -0.006 0.000 1.097 1049 F CA 1.358 59.343 58.000 -0.025 0.000 1.264 1049 F CB -0.997 37.987 39.000 -0.025 0.000 1.001 1049 F HN 0.224 nan 8.300 nan 0.000 0.479 1050 E N -0.398 119.918 120.200 0.194 0.000 2.333 1050 E HA -0.157 4.193 4.350 0.000 0.000 0.198 1050 E C 1.017 177.676 176.600 0.097 0.000 1.007 1050 E CA 0.666 57.135 56.400 0.113 0.000 0.845 1050 E CB -0.162 29.584 29.700 0.076 0.000 0.766 1050 E HN 0.310 nan 8.360 nan 0.000 0.507 1051 N N 0.433 119.207 118.700 0.123 0.000 2.273 1051 N HA -0.003 4.737 4.740 0.000 0.000 0.231 1051 N C -0.508 175.108 175.510 0.177 0.000 1.134 1051 N CA 0.153 53.285 53.050 0.137 0.000 0.856 1051 N CB 0.976 39.556 38.487 0.155 0.000 1.068 1051 N HN 0.055 nan 8.380 nan 0.000 0.510 1052 Q N -1.405 118.476 119.800 0.135 0.000 2.452 1052 Q HA -0.138 4.202 4.340 0.000 0.000 0.248 1052 Q C 0.500 176.536 176.000 0.059 0.000 0.874 1052 Q CA 0.940 56.800 55.803 0.097 0.000 1.208 1052 Q CB -2.150 26.634 28.738 0.077 0.000 1.569 1052 Q HN 0.462 nan 8.270 nan 0.000 0.579 1053 G N -0.193 108.621 108.800 0.024 0.000 2.504 1053 G HA2 0.493 4.453 3.960 0.000 0.000 0.288 1053 G HA3 0.493 4.453 3.960 0.000 0.000 0.288 1053 G C -0.409 174.346 174.900 -0.243 0.000 1.182 1053 G CA -0.042 44.798 45.100 -0.434 0.000 0.894 1053 G HN 0.022 nan 8.290 nan 0.000 0.521 1054 T N 0.318 114.643 114.554 -0.381 0.000 2.771 1054 T HA 0.355 4.705 4.350 0.000 0.000 0.281 1054 T C -0.005 174.586 174.700 -0.182 0.000 0.982 1054 T CA -0.234 61.784 62.100 -0.137 0.000 0.978 1054 T CB 1.586 70.405 68.868 -0.082 0.000 0.930 1054 T HN 0.241 nan 8.240 nan 0.000 0.447 1055 V N 4.628 124.485 119.914 -0.094 0.000 2.372 1055 V HA 0.081 4.201 4.120 0.000 0.000 0.261 1055 V C 1.428 177.409 176.094 -0.189 0.000 1.055 1055 V CA -0.185 61.974 62.300 -0.235 0.000 0.930 1055 V CB 0.859 32.480 31.823 -0.336 0.000 1.031 1055 V HN 0.929 nan 8.190 nan 0.000 0.479 1056 D N 4.914 125.195 120.400 -0.199 0.000 2.075 1056 D HA -0.053 4.587 4.640 0.000 0.000 0.196 1056 D C 0.762 176.944 176.300 -0.198 0.000 0.985 1056 D CA 1.472 55.392 54.000 -0.132 0.000 0.834 1056 D CB 0.557 41.264 40.800 -0.156 0.000 0.987 1056 D HN 0.736 nan 8.370 nan 0.000 0.452 1057 K N -2.305 117.916 120.400 -0.298 0.000 2.672 1057 K HA 0.356 4.676 4.320 0.000 0.000 0.295 1057 K C -1.458 174.905 176.600 -0.395 0.000 1.042 1057 K CA -0.852 55.221 56.287 -0.355 0.000 0.869 1057 K CB 0.389 32.813 32.500 -0.126 0.000 1.541 1057 K HN -0.083 nan 8.250 nan 0.000 0.396 1058 F N 0.528 120.484 119.950 0.010 0.000 2.480 1058 F HA 0.545 5.072 4.527 0.000 0.000 0.329 1058 F C -0.415 175.395 175.800 0.017 0.000 1.091 1058 F CA -1.208 56.796 58.000 0.007 0.000 0.972 1058 F CB 2.435 41.432 39.000 -0.006 0.000 1.150 1058 F HN 0.079 nan 8.300 nan 0.000 0.467 1059 V N 3.230 123.268 119.914 0.207 0.000 2.320 1059 V HA 0.506 4.626 4.120 0.000 0.000 0.268 1059 V C 0.503 176.625 176.094 0.047 0.000 1.021 1059 V CA -0.039 62.328 62.300 0.112 0.000 0.813 1059 V CB 0.244 32.127 31.823 0.100 0.000 1.054 1059 V HN 1.144 nan 8.190 nan 0.000 0.444 1060 G N 4.791 113.601 108.800 0.017 0.000 2.574 1060 G HA2 -0.339 3.621 3.960 0.000 0.000 0.301 1060 G HA3 -0.339 3.621 3.960 0.000 0.000 0.301 1060 G C 0.625 175.385 174.900 -0.233 0.000 1.166 1060 G CA 0.664 45.714 45.100 -0.084 0.000 0.971 1060 G HN 0.873 nan 8.290 nan 0.000 0.542 1061 D N 1.960 122.140 120.400 -0.366 0.000 2.325 1061 D HA 0.571 5.211 4.640 0.000 0.000 0.225 1061 D C 0.785 176.972 176.300 -0.188 0.000 1.096 1061 D CA 1.138 54.806 54.000 -0.553 0.000 0.844 1061 D CB -0.157 40.115 40.800 -0.880 0.000 0.925 1061 D HN 1.155 nan 8.370 nan 0.000 0.513 1062 A N 0.237 123.041 122.820 -0.026 0.000 2.356 1062 A HA 0.704 5.024 4.320 0.000 0.000 0.323 1062 A C -0.579 177.132 177.584 0.212 0.000 1.119 1062 A CA -0.798 51.303 52.037 0.108 0.000 0.790 1062 A CB 1.262 20.334 19.000 0.121 0.000 1.273 1062 A HN 0.205 nan 8.150 nan 0.000 0.452 1063 I N 1.528 122.228 120.570 0.217 0.000 2.474 1063 I HA 0.432 4.602 4.170 0.000 0.000 0.294 1063 I C -0.262 175.903 176.117 0.079 0.000 1.005 1063 I CA -0.227 61.191 61.300 0.196 0.000 1.113 1063 I CB 2.007 40.083 38.000 0.126 0.000 1.289 1063 I HN 0.733 nan 8.210 nan 0.000 0.436 1064 M N 6.108 125.666 119.600 -0.070 0.000 2.125 1064 M HA 0.730 5.210 4.480 0.000 0.000 0.321 1064 M C -1.315 174.787 176.300 -0.331 0.000 0.983 1064 M CA -0.339 54.752 55.300 -0.349 0.000 0.934 1064 M CB 1.350 33.761 32.600 -0.315 0.000 1.542 1064 M HN 0.723 nan 8.290 nan 0.000 0.424 1065 A N 5.830 128.454 122.820 -0.326 0.000 2.374 1065 A HA 0.885 5.205 4.320 0.000 0.000 0.317 1065 A C -1.579 175.849 177.584 -0.259 0.000 1.094 1065 A CA -0.759 51.114 52.037 -0.273 0.000 0.765 1065 A CB 1.361 20.250 19.000 -0.185 0.000 1.268 1065 A HN 0.903 nan 8.150 nan 0.000 0.438 1066 L N 1.124 122.136 121.223 -0.352 0.000 2.362 1066 L HA 0.566 4.906 4.340 0.000 0.000 0.271 1066 L C -1.574 175.003 176.870 -0.488 0.000 1.002 1066 L CA -0.602 54.095 54.840 -0.239 0.000 0.818 1066 L CB 1.855 43.853 42.059 -0.102 0.000 1.298 1066 L HN 0.739 nan 8.230 nan 0.000 0.420 1067 Y N 0.346 120.632 120.300 -0.023 0.000 2.326 1067 Y HA 0.567 5.117 4.550 0.000 0.000 0.329 1067 Y C 0.799 176.695 175.900 -0.007 0.000 0.973 1067 Y CA -0.383 57.709 58.100 -0.014 0.000 1.162 1067 Y CB 2.069 40.510 38.460 -0.031 0.000 1.147 1067 Y HN 0.767 nan 8.280 nan 0.000 0.456 1068 G N 1.357 110.214 108.800 0.094 0.000 2.192 1068 G HA2 0.177 4.137 3.960 0.000 0.000 0.193 1068 G HA3 0.177 4.137 3.960 0.000 0.000 0.193 1068 G C -0.333 174.608 174.900 0.069 0.000 0.999 1068 G CA -0.224 44.918 45.100 0.070 0.000 0.659 1068 G HN 1.210 nan 8.290 nan 0.000 0.503 1069 A N -0.193 122.675 122.820 0.080 0.000 2.540 1069 A HA 0.866 5.186 4.320 0.000 0.000 0.297 1069 A C -1.675 175.991 177.584 0.137 0.000 1.056 1069 A CA -0.294 51.840 52.037 0.161 0.000 0.700 1069 A CB 1.620 20.784 19.000 0.272 0.000 1.280 1069 A HN 0.050 nan 8.150 nan 0.000 0.398 1070 P HA 0.017 nan 4.420 nan 0.000 0.224 1070 P C 0.079 177.363 177.300 -0.027 0.000 1.157 1070 P CA 0.877 63.948 63.100 -0.049 0.000 0.799 1070 P CB 0.222 31.699 31.700 -0.372 0.000 0.809 1071 E N 1.352 121.524 120.200 -0.047 0.000 2.344 1071 E HA 0.099 4.449 4.350 0.000 0.000 0.270 1071 E C 0.304 176.904 176.600 -0.000 0.000 1.021 1071 E CA -0.092 56.289 56.400 -0.031 0.000 0.887 1071 E CB 0.133 29.809 29.700 -0.040 0.000 0.997 1071 E HN 0.235 nan 8.360 nan 0.000 0.429 1072 E N 2.719 122.920 120.200 0.002 0.000 2.418 1072 E HA 0.135 4.485 4.350 0.000 0.000 0.261 1072 E C -0.633 175.973 176.600 0.011 0.000 1.070 1072 E CA 0.110 56.517 56.400 0.012 0.000 0.931 1072 E CB 0.524 30.228 29.700 0.007 0.000 0.954 1072 E HN 0.463 nan 8.360 nan 0.000 0.439 1073 M N 2.976 122.585 119.600 0.015 0.000 2.333 1073 M HA 0.147 4.627 4.480 0.000 0.000 0.286 1073 M C -1.015 175.283 176.300 -0.003 0.000 1.113 1073 M CA -0.495 54.811 55.300 0.010 0.000 0.959 1073 M CB 1.701 34.321 32.600 0.033 0.000 1.776 1073 M HN 0.627 nan 8.290 nan 0.000 0.492 1074 S N 3.861 119.547 115.700 -0.023 0.000 2.573 1074 S HA 0.302 4.772 4.470 0.000 0.000 0.277 1074 S C -2.327 172.225 174.600 -0.079 0.000 1.346 1074 S CA -0.717 57.459 58.200 -0.040 0.000 1.034 1074 S CB 0.356 63.526 63.200 -0.050 0.000 0.879 1074 S HN 0.588 nan 8.310 nan 0.000 0.528 1075 P HA -0.169 nan 4.420 nan 0.000 0.215 1075 P C 1.896 178.941 177.300 -0.424 0.000 1.157 1075 P CA 1.959 64.990 63.100 -0.115 0.000 0.874 1075 P CB -0.208 31.516 31.700 0.040 0.000 0.790 1076 S N -0.903 114.421 115.700 -0.627 0.000 2.383 1076 S HA -0.169 4.301 4.470 0.000 0.000 0.227 1076 S C 2.073 176.386 174.600 -0.478 0.000 1.026 1076 S CA 1.225 58.834 58.200 -0.985 0.000 0.981 1076 S CB -1.057 61.768 63.200 -0.625 0.000 0.818 1076 S HN 0.021 nan 8.310 nan 0.000 0.472 1077 E N 1.713 121.753 120.200 -0.266 0.000 2.106 1077 E HA -0.073 4.277 4.350 0.000 0.000 0.192 1077 E C 2.234 178.755 176.600 -0.131 0.000 0.984 1077 E CA 1.291 57.600 56.400 -0.151 0.000 0.806 1077 E CB -0.495 29.156 29.700 -0.082 0.000 0.750 1077 E HN 0.734 nan 8.360 nan 0.000 0.458 1078 Q N -0.541 119.182 119.800 -0.129 0.000 2.061 1078 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 1078 Q C 2.232 178.109 176.000 -0.204 0.000 0.984 1078 Q CA 1.790 57.548 55.803 -0.076 0.000 0.846 1078 Q CB -0.069 28.654 28.738 -0.025 0.000 0.902 1078 Q HN 0.206 nan 8.270 nan 0.000 0.421 1079 V N 0.721 120.503 119.914 -0.221 0.000 2.427 1079 V HA -0.239 3.881 4.120 0.000 0.000 0.248 1079 V C 2.302 178.282 176.094 -0.190 0.000 1.051 1079 V CA 1.726 63.914 62.300 -0.186 0.000 1.048 1079 V CB -0.562 31.210 31.823 -0.085 0.000 0.666 1079 V HN 0.307 nan 8.190 nan 0.000 0.456 1080 R N -0.091 120.298 120.500 -0.185 0.000 2.091 1080 R HA -0.163 4.177 4.340 0.000 0.000 0.238 1080 R C 2.579 178.795 176.300 -0.141 0.000 1.136 1080 R CA 1.437 57.459 56.100 -0.130 0.000 0.959 1080 R CB -0.101 30.133 30.300 -0.110 0.000 0.856 1080 R HN 0.343 nan 8.270 nan 0.000 0.437 1081 R N -0.037 120.355 120.500 -0.180 0.000 2.073 1081 R HA -0.015 4.325 4.340 0.000 0.000 0.229 1081 R C 2.192 178.237 176.300 -0.426 0.000 1.120 1081 R CA 1.301 57.292 56.100 -0.181 0.000 0.967 1081 R CB -0.768 29.517 30.300 -0.025 0.000 0.862 1081 R HN 0.291 nan 8.270 nan 0.000 0.436 1082 A N 1.411 123.748 122.820 -0.804 0.000 1.877 1082 A HA -0.111 4.209 4.320 0.000 0.000 0.216 1082 A C 2.328 179.716 177.584 -0.327 0.000 1.186 1082 A CA 1.221 52.718 52.037 -0.901 0.000 0.620 1082 A CB -0.541 17.999 19.000 -0.767 0.000 0.822 1082 A HN 0.178 nan 8.150 nan 0.000 0.443 1083 I N -0.375 120.070 120.570 -0.209 0.000 2.252 1083 I HA -0.262 3.908 4.170 0.000 0.000 0.245 1083 I C 2.950 179.035 176.117 -0.053 0.000 1.102 1083 I CA 0.989 62.237 61.300 -0.087 0.000 1.385 1083 I CB -0.317 37.650 38.000 -0.055 0.000 1.064 1083 I HN 0.374 nan 8.210 nan 0.000 0.414 1084 A N 0.323 123.103 122.820 -0.067 0.000 1.933 1084 A HA -0.187 4.133 4.320 0.000 0.000 0.218 1084 A C 2.365 179.946 177.584 -0.005 0.000 1.175 1084 A CA 2.308 54.329 52.037 -0.026 0.000 0.628 1084 A CB -1.002 17.984 19.000 -0.025 0.000 0.814 1084 A HN 0.363 nan 8.150 nan 0.000 0.444 1085 T N 0.391 114.934 114.554 -0.018 0.000 2.708 1085 T HA -0.065 4.285 4.350 0.000 0.000 0.266 1085 T C 2.260 176.985 174.700 0.041 0.000 1.037 1085 T CA 1.757 63.873 62.100 0.026 0.000 1.146 1085 T CB -0.518 68.396 68.868 0.077 0.000 0.865 1085 T HN 0.607 nan 8.240 nan 0.000 0.435 1086 A N 1.749 124.596 122.820 0.044 0.000 1.883 1086 A HA -0.155 4.166 4.320 0.000 0.000 0.217 1086 A C 2.375 180.050 177.584 0.152 0.000 1.186 1086 A CA 1.659 53.770 52.037 0.123 0.000 0.624 1086 A CB -0.546 18.522 19.000 0.113 0.000 0.822 1086 A HN 0.429 nan 8.150 nan 0.000 0.444 1087 R N -1.054 119.495 120.500 0.082 0.000 2.096 1087 R HA -0.135 4.205 4.340 0.000 0.000 0.235 1087 R C 2.507 178.851 176.300 0.073 0.000 1.127 1087 R CA 1.490 57.631 56.100 0.068 0.000 0.968 1087 R CB -0.265 30.055 30.300 0.033 0.000 0.861 1087 R HN 0.753 nan 8.270 nan 0.000 0.440 1088 Q N 0.415 120.252 119.800 0.061 0.000 2.119 1088 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 1088 Q C 2.047 178.089 176.000 0.070 0.000 0.972 1088 Q CA 1.297 57.129 55.803 0.048 0.000 0.847 1088 Q CB 0.119 28.875 28.738 0.029 0.000 0.903 1088 Q HN 0.326 nan 8.270 nan 0.000 0.433 1089 M N -0.010 119.654 119.600 0.106 0.000 2.108 1089 M HA -0.214 4.266 4.480 0.000 0.000 0.261 1089 M C 2.080 178.573 176.300 0.321 0.000 1.066 1089 M CA 1.343 56.731 55.300 0.146 0.000 1.107 1089 M CB -0.222 32.433 32.600 0.092 0.000 1.356 1089 M HN 0.262 nan 8.290 nan 0.000 0.406 1090 L N -0.677 120.745 121.223 0.332 0.000 2.083 1090 L HA -0.179 4.161 4.340 0.000 0.000 0.209 1090 L C 2.401 179.332 176.870 0.101 0.000 1.083 1090 L CA 0.806 55.754 54.840 0.180 0.000 0.752 1090 L CB -0.589 41.487 42.059 0.029 0.000 0.899 1090 L HN 0.135 nan 8.230 nan 0.000 0.433 1091 V N -0.101 119.858 119.914 0.075 0.000 2.358 1091 V HA -0.250 3.870 4.120 0.000 0.000 0.246 1091 V C 2.698 178.808 176.094 0.027 0.000 1.047 1091 V CA 1.731 64.053 62.300 0.036 0.000 1.035 1091 V CB -0.777 31.060 31.823 0.024 0.000 0.658 1091 V HN 0.473 nan 8.190 nan 0.000 0.452 1092 A N -0.218 122.624 122.820 0.036 0.000 1.930 1092 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1092 A C 2.137 179.718 177.584 -0.004 0.000 1.175 1092 A CA 1.803 53.839 52.037 -0.002 0.000 0.627 1092 A CB -0.517 18.473 19.000 -0.017 0.000 0.815 1092 A HN 0.451 nan 8.150 nan 0.000 0.443 1093 L N 0.194 121.472 121.223 0.091 0.000 2.083 1093 L HA -0.157 4.183 4.340 0.000 0.000 0.209 1093 L C 2.208 179.098 176.870 0.034 0.000 1.083 1093 L CA 2.604 57.528 54.840 0.140 0.000 0.752 1093 L CB -0.564 41.688 42.059 0.321 0.000 0.899 1093 L HN 0.604 nan 8.230 nan 0.000 0.433 1094 E N -0.564 119.648 120.200 0.020 0.000 2.077 1094 E HA -0.260 4.090 4.350 0.000 0.000 0.193 1094 E C 2.065 178.631 176.600 -0.057 0.000 0.989 1094 E CA 1.355 57.750 56.400 -0.007 0.000 0.800 1094 E CB 0.007 29.706 29.700 -0.003 0.000 0.746 1094 E HN 0.540 nan 8.360 nan 0.000 0.452 1095 K N 0.087 120.438 120.400 -0.083 0.000 2.148 1095 K HA -0.076 4.244 4.320 0.000 0.000 0.204 1095 K C 2.240 178.696 176.600 -0.241 0.000 1.050 1095 K CA 0.830 57.044 56.287 -0.122 0.000 0.942 1095 K CB -0.016 32.424 32.500 -0.100 0.000 0.724 1095 K HN 0.193 nan 8.250 nan 0.000 0.446 1096 L N 1.180 122.186 121.223 -0.361 0.000 2.056 1096 L HA -0.175 4.165 4.340 0.000 0.000 0.207 1096 L C 2.024 178.348 176.870 -0.909 0.000 1.078 1096 L CA 0.906 55.246 54.840 -0.833 0.000 0.749 1096 L CB -0.449 40.972 42.059 -1.063 0.000 0.901 1096 L HN 0.225 nan 8.230 nan 0.000 0.433 1097 N N -0.159 118.327 118.700 -0.355 0.000 2.188 1097 N HA -0.174 4.567 4.740 0.000 0.000 0.184 1097 N C 1.868 177.384 175.510 0.011 0.000 1.018 1097 N CA 1.060 54.118 53.050 0.014 0.000 0.858 1097 N CB -0.108 38.454 38.487 0.124 0.000 0.989 1097 N HN 0.461 nan 8.380 nan 0.000 0.426 1098 Q N -0.162 119.600 119.800 -0.062 0.000 2.061 1098 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 1098 Q C 2.123 178.108 176.000 -0.025 0.000 0.984 1098 Q CA 1.512 57.298 55.803 -0.029 0.000 0.846 1098 Q CB -0.328 28.383 28.738 -0.045 0.000 0.902 1098 Q HN 0.382 nan 8.270 nan 0.000 0.421 1099 G N 0.113 108.850 108.800 -0.106 0.000 2.404 1099 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 1099 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 1099 G C 0.813 175.754 174.900 0.067 0.000 1.174 1099 G CA 0.339 45.395 45.100 -0.073 0.000 0.780 1099 G HN 0.298 nan 8.290 nan 0.000 0.537 1100 W N 0.829 122.150 121.300 0.034 0.000 2.374 1100 W HA -0.006 4.654 4.660 0.000 0.000 0.288 1100 W C 2.602 179.133 176.519 0.021 0.000 1.218 1100 W CA 0.900 58.263 57.345 0.031 0.000 1.245 1100 W CB -0.803 28.680 29.460 0.039 0.000 1.126 1100 W HN 0.393 nan 8.180 nan 0.000 0.545 1101 Q N 0.568 120.508 119.800 0.234 0.000 2.123 1101 Q HA -0.198 4.142 4.340 0.000 0.000 0.199 1101 Q C 1.974 178.033 176.000 0.098 0.000 0.966 1101 Q CA 1.734 57.620 55.803 0.139 0.000 0.845 1101 Q CB -0.153 28.645 28.738 0.100 0.000 0.907 1101 Q HN -0.020 nan 8.270 nan 0.000 0.439 1102 E N 0.139 120.391 120.200 0.087 0.000 2.338 1102 E HA -0.106 4.244 4.350 0.000 0.000 0.197 1102 E C 1.052 177.694 176.600 0.070 0.000 1.007 1102 E CA 0.895 57.332 56.400 0.061 0.000 0.849 1102 E CB 0.212 29.938 29.700 0.042 0.000 0.774 1102 E HN 0.259 nan 8.360 nan 0.000 0.506 1103 R N -1.878 118.684 120.500 0.104 0.000 2.397 1103 R HA 0.263 4.603 4.340 0.000 0.000 0.241 1103 R C 0.907 177.254 176.300 0.078 0.000 0.914 1103 R CA 0.500 56.658 56.100 0.097 0.000 1.071 1103 R CB 0.806 31.189 30.300 0.138 0.000 1.116 1103 R HN 0.173 nan 8.270 nan 0.000 0.524 1104 G N 1.060 109.906 108.800 0.077 0.000 2.143 1104 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 1104 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 1104 G C 0.576 175.493 174.900 0.029 0.000 0.991 1104 G CA 0.076 45.205 45.100 0.047 0.000 0.689 1104 G HN 0.272 nan 8.290 nan 0.000 0.522 1105 L N -0.718 120.532 121.223 0.045 0.000 2.307 1105 L HA 0.306 4.646 4.340 0.000 0.000 0.211 1105 L C 1.478 178.318 176.870 -0.050 0.000 1.099 1105 L CA 1.277 56.093 54.840 -0.039 0.000 0.816 1105 L CB 0.029 42.015 42.059 -0.122 0.000 0.952 1105 L HN 0.486 nan 8.230 nan 0.000 0.455 1106 V N -3.772 116.167 119.914 0.041 0.000 3.102 1106 V HA 1.020 5.140 4.120 0.000 0.000 0.312 1106 V C -0.139 175.992 176.094 0.062 0.000 1.135 1106 V CA -0.020 62.309 62.300 0.047 0.000 1.022 1106 V CB 1.451 33.351 31.823 0.128 0.000 1.056 1106 V HN 0.172 nan 8.190 nan 0.000 0.436 1107 G N 2.170 110.997 108.800 0.044 0.000 2.534 1107 G HA2 0.183 4.143 3.960 0.000 0.000 0.142 1107 G HA3 0.183 4.143 3.960 0.000 0.000 0.142 1107 G C -0.409 174.505 174.900 0.022 0.000 1.178 1107 G CA -0.258 44.865 45.100 0.039 0.000 1.037 1107 G HN 0.743 nan 8.290 nan 0.000 0.474 1108 R N 0.745 121.254 120.500 0.015 0.000 2.507 1108 R HA 0.290 4.630 4.340 0.000 0.000 0.298 1108 R C 1.006 177.306 176.300 -0.000 0.000 0.999 1108 R CA -0.475 55.629 56.100 0.008 0.000 1.082 1108 R CB 0.293 30.599 30.300 0.009 0.000 1.246 1108 R HN 0.365 nan 8.270 nan 0.000 0.553 1109 N N 1.596 120.293 118.700 -0.004 0.000 2.241 1109 N HA -0.011 4.729 4.740 0.000 0.000 0.255 1109 N C 0.552 176.050 175.510 -0.019 0.000 1.265 1109 N CA 0.536 53.579 53.050 -0.012 0.000 0.906 1109 N CB 0.420 38.898 38.487 -0.015 0.000 1.187 1109 N HN 0.030 nan 8.380 nan 0.000 0.409 1110 E N -0.408 119.775 120.200 -0.030 0.000 2.474 1110 E HA 0.187 4.537 4.350 0.000 0.000 0.195 1110 E C -0.715 175.854 176.600 -0.051 0.000 1.039 1110 E CA -0.071 56.305 56.400 -0.039 0.000 0.881 1110 E CB 0.945 30.617 29.700 -0.047 0.000 0.970 1110 E HN 0.105 nan 8.360 nan 0.000 0.486 1111 V N 3.568 123.455 119.914 -0.045 0.000 2.398 1111 V HA 0.229 4.349 4.120 0.000 0.000 0.282 1111 V C -2.281 173.798 176.094 -0.024 0.000 1.014 1111 V CA -1.814 60.453 62.300 -0.055 0.000 0.838 1111 V CB 1.445 33.218 31.823 -0.084 0.000 1.018 1111 V HN 0.014 nan 8.190 nan 0.000 0.432 1112 P HA 0.350 nan 4.420 nan 0.000 0.274 1112 P C -2.782 174.541 177.300 0.038 0.000 1.256 1112 P CA -1.857 61.251 63.100 0.012 0.000 0.795 1112 P CB 0.225 31.931 31.700 0.009 0.000 1.038 1113 P HA -0.008 nan 4.420 nan 0.000 0.266 1113 P C -0.309 177.070 177.300 0.132 0.000 1.195 1113 P CA 0.224 63.398 63.100 0.124 0.000 0.768 1113 P CB 0.135 31.899 31.700 0.107 0.000 0.838 1114 V N 4.954 125.000 119.914 0.219 0.000 2.655 1114 V HA 0.099 4.219 4.120 0.000 0.000 0.300 1114 V C 0.971 177.187 176.094 0.203 0.000 1.044 1114 V CA 0.604 63.031 62.300 0.211 0.000 1.095 1114 V CB -0.251 31.774 31.823 0.337 0.000 0.952 1114 V HN 0.516 nan 8.190 nan 0.000 0.485 1115 R N 3.626 124.217 120.500 0.150 0.000 2.867 1115 R HA 0.787 5.127 4.340 0.000 0.000 0.268 1115 R C -1.244 175.170 176.300 0.189 0.000 1.014 1115 R CA -0.608 55.551 56.100 0.099 0.000 0.946 1115 R CB 2.489 32.804 30.300 0.024 0.000 1.208 1115 R HN 0.677 nan 8.270 nan 0.000 0.477 1116 F N -1.704 118.313 119.950 0.110 0.000 2.626 1116 F HA 0.633 5.160 4.527 0.000 0.000 0.311 1116 F C -1.030 174.829 175.800 0.098 0.000 1.088 1116 F CA -1.327 56.741 58.000 0.113 0.000 0.949 1116 F CB 1.382 40.502 39.000 0.199 0.000 1.322 1116 F HN 0.176 nan 8.300 nan 0.000 0.461 1117 R N 1.195 121.947 120.500 0.420 0.000 2.532 1117 R HA 0.700 5.040 4.340 0.000 0.000 0.295 1117 R C -1.587 174.969 176.300 0.426 0.000 0.968 1117 R CA -0.833 55.436 56.100 0.281 0.000 0.916 1117 R CB 1.754 32.151 30.300 0.162 0.000 1.124 1117 R HN 0.929 nan 8.270 nan 0.000 0.463 1118 C N 1.649 121.145 119.300 0.326 0.000 2.535 1118 C HA 0.792 5.252 4.460 0.000 0.000 0.319 1118 C C -0.107 175.006 174.990 0.205 0.000 1.171 1118 C CA -0.221 58.986 59.018 0.314 0.000 1.394 1118 C CB 0.826 28.811 27.740 0.409 0.000 1.990 1118 C HN 0.970 nan 8.230 nan 0.000 0.466 1119 G N 5.145 114.071 108.800 0.210 0.000 2.524 1119 G HA2 0.807 4.767 3.960 0.000 0.000 0.310 1119 G HA3 0.807 4.767 3.960 0.000 0.000 0.310 1119 G C -1.465 173.549 174.900 0.191 0.000 1.279 1119 G CA -0.473 44.734 45.100 0.178 0.000 0.974 1119 G HN 0.847 nan 8.290 nan 0.000 0.484 1120 I N 0.745 121.408 120.570 0.155 0.000 2.619 1120 I HA 0.420 4.590 4.170 0.000 0.000 0.292 1120 I C -1.021 175.215 176.117 0.198 0.000 1.100 1120 I CA -0.898 60.487 61.300 0.142 0.000 1.043 1120 I CB 2.807 40.848 38.000 0.069 0.000 1.239 1120 I HN 0.623 nan 8.210 nan 0.000 0.420 1121 H N 4.432 123.546 119.070 0.073 0.000 2.930 1121 H HA 0.463 5.019 4.556 0.000 0.000 0.371 1121 H C -1.658 173.708 175.328 0.063 0.000 1.169 1121 H CA -0.545 55.543 56.048 0.067 0.000 1.157 1121 H CB 2.163 31.973 29.762 0.080 0.000 1.789 1121 H HN 0.595 nan 8.280 nan 0.000 0.547 1122 Q N 3.356 122.807 119.800 -0.581 0.000 2.340 1122 Q HA 0.648 4.988 4.340 0.000 0.000 0.268 1122 Q C -1.175 174.447 176.000 -0.629 0.000 1.031 1122 Q CA -0.497 55.062 55.803 -0.406 0.000 0.804 1122 Q CB 1.662 30.332 28.738 -0.112 0.000 1.286 1122 Q HN 1.001 nan 8.270 nan 0.000 0.448 1123 G N 2.280 110.871 108.800 -0.348 0.000 2.349 1123 G HA2 0.284 4.244 3.960 0.000 0.000 0.294 1123 G HA3 0.284 4.244 3.960 0.000 0.000 0.294 1123 G C -1.269 173.600 174.900 -0.052 0.000 1.380 1123 G CA -0.930 44.065 45.100 -0.175 0.000 0.811 1123 G HN 0.454 nan 8.290 nan 0.000 0.519 1124 M N 0.455 120.058 119.600 0.004 0.000 2.243 1124 M HA 0.642 5.122 4.480 0.000 0.000 0.341 1124 M C 0.484 176.801 176.300 0.027 0.000 1.130 1124 M CA -0.208 55.104 55.300 0.020 0.000 1.162 1124 M CB 0.478 33.097 32.600 0.032 0.000 1.497 1124 M HN 1.387 nan 8.290 nan 0.000 0.456 1125 A N 2.319 125.153 122.820 0.024 0.000 2.604 1125 A HA 0.641 4.961 4.320 0.000 0.000 0.295 1125 A C -1.291 176.312 177.584 0.032 0.000 1.067 1125 A CA -0.754 51.294 52.037 0.019 0.000 0.683 1125 A CB 1.198 20.197 19.000 -0.001 0.000 1.281 1125 A HN 0.476 nan 8.150 nan 0.000 0.407 1126 V N 2.277 122.221 119.914 0.050 0.000 2.389 1126 V HA 0.462 4.582 4.120 0.000 0.000 0.264 1126 V C 0.374 176.562 176.094 0.157 0.000 1.049 1126 V CA -0.065 62.308 62.300 0.123 0.000 0.932 1126 V CB 0.646 32.590 31.823 0.203 0.000 1.011 1126 V HN 1.173 nan 8.190 nan 0.000 0.475 1127 V N 2.952 122.932 119.914 0.110 0.000 2.769 1127 V HA 1.153 5.273 4.120 0.000 0.000 0.312 1127 V C 0.277 176.395 176.094 0.040 0.000 1.058 1127 V CA 0.332 62.645 62.300 0.022 0.000 0.952 1127 V CB 1.257 33.037 31.823 -0.072 0.000 1.019 1127 V HN 1.239 nan 8.190 nan 0.000 0.445 1128 G N 2.136 110.856 108.800 -0.133 0.000 2.332 1128 G HA2 0.157 4.117 3.960 0.000 0.000 0.265 1128 G HA3 0.157 4.117 3.960 0.000 0.000 0.265 1128 G C -1.410 173.481 174.900 -0.015 0.000 1.329 1128 G CA -0.725 44.370 45.100 -0.009 0.000 0.949 1128 G HN 0.979 nan 8.290 nan 0.000 0.476 1129 L N 0.477 121.664 121.223 -0.060 0.000 2.305 1129 L HA 0.666 5.006 4.340 0.000 0.000 0.281 1129 L C -0.689 175.993 176.870 -0.312 0.000 1.085 1129 L CA -0.250 54.572 54.840 -0.030 0.000 0.813 1129 L CB 0.594 42.657 42.059 0.006 0.000 1.157 1129 L HN 0.360 nan 8.230 nan 0.000 0.436 1130 F N 1.198 121.141 119.950 -0.012 0.000 2.565 1130 F HA 0.829 5.356 4.527 0.000 0.000 0.313 1130 F C 0.688 176.487 175.800 -0.003 0.000 1.091 1130 F CA -0.282 57.708 58.000 -0.016 0.000 0.915 1130 F CB 2.160 41.139 39.000 -0.036 0.000 1.208 1130 F HN 0.620 nan 8.300 nan 0.000 0.453 1131 G N 0.944 109.842 108.800 0.164 0.000 2.265 1131 G HA2 0.300 4.260 3.960 0.000 0.000 0.246 1131 G HA3 0.300 4.260 3.960 0.000 0.000 0.246 1131 G C -1.056 173.877 174.900 0.054 0.000 1.299 1131 G CA -0.434 44.725 45.100 0.099 0.000 1.117 1131 G HN 1.061 nan 8.290 nan 0.000 0.485 1132 S N -1.210 114.514 115.700 0.040 0.000 2.767 1132 S HA 0.626 5.096 4.470 0.000 0.000 0.300 1132 S C 0.987 175.598 174.600 0.017 0.000 1.123 1132 S CA 0.552 58.766 58.200 0.024 0.000 0.992 1132 S CB 1.934 65.148 63.200 0.023 0.000 1.138 1132 S HN 0.849 nan 8.310 nan 0.000 0.550 1133 Q N 0.253 120.059 119.800 0.010 0.000 2.230 1133 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 1133 Q C 1.729 177.736 176.000 0.011 0.000 0.963 1133 Q CA 1.422 57.229 55.803 0.007 0.000 0.866 1133 Q CB -0.226 28.513 28.738 0.003 0.000 0.931 1133 Q HN 0.939 nan 8.270 nan 0.000 0.452 1134 E N 0.080 120.289 120.200 0.014 0.000 2.152 1134 E HA -0.136 4.214 4.350 0.000 0.000 0.192 1134 E C 0.083 176.695 176.600 0.021 0.000 0.983 1134 E CA 0.424 56.833 56.400 0.016 0.000 0.818 1134 E CB 0.392 30.102 29.700 0.016 0.000 0.758 1134 E HN -0.135 nan 8.360 nan 0.000 0.467 1135 R N 0.260 120.776 120.500 0.026 0.000 2.549 1135 R HA 0.288 4.628 4.340 0.000 0.000 0.291 1135 R C -1.919 174.407 176.300 0.043 0.000 1.164 1135 R CA -0.320 55.800 56.100 0.033 0.000 0.973 1135 R CB 1.400 31.720 30.300 0.033 0.000 1.210 1135 R HN -0.084 nan 8.270 nan 0.000 0.422 1136 S N 2.287 118.016 115.700 0.048 0.000 2.638 1136 S HA 0.741 5.211 4.470 0.000 0.000 0.302 1136 S C -1.482 173.168 174.600 0.082 0.000 1.096 1136 S CA -0.808 57.431 58.200 0.065 0.000 0.953 1136 S CB 1.671 64.902 63.200 0.051 0.000 1.107 1136 S HN 0.583 nan 8.310 nan 0.000 0.503 1137 D N 0.583 121.053 120.400 0.117 0.000 2.927 1137 D HA 0.249 4.889 4.640 0.000 0.000 0.219 1137 D C -1.568 174.847 176.300 0.193 0.000 1.248 1137 D CA -0.415 53.663 54.000 0.132 0.000 0.861 1137 D CB 1.565 42.419 40.800 0.089 0.000 1.677 1137 D HN 0.381 nan 8.370 nan 0.000 0.511 1138 F N 2.075 122.062 119.950 0.060 0.000 2.472 1138 F HA 0.410 4.937 4.527 0.000 0.000 0.364 1138 F C 0.344 176.187 175.800 0.071 0.000 1.090 1138 F CA 0.730 58.776 58.000 0.077 0.000 1.188 1138 F CB 0.751 39.765 39.000 0.023 0.000 1.105 1138 F HN 0.168 nan 8.300 nan 0.000 0.536 1139 T N 3.839 118.095 114.554 -0.496 0.000 2.665 1139 T HA 0.762 5.112 4.350 0.000 0.000 0.303 1139 T C -1.743 172.689 174.700 -0.445 0.000 1.334 1139 T CA -0.264 61.589 62.100 -0.411 0.000 1.011 1139 T CB 0.850 69.587 68.868 -0.218 0.000 1.573 1139 T HN 0.859 nan 8.240 nan 0.000 0.492 1140 A N 1.563 124.180 122.820 -0.338 0.000 2.350 1140 A HA 0.831 5.151 4.320 0.000 0.000 0.324 1140 A C -1.174 176.229 177.584 -0.302 0.000 1.118 1140 A CA -0.621 51.260 52.037 -0.261 0.000 0.783 1140 A CB 0.806 19.709 19.000 -0.163 0.000 1.236 1140 A HN 0.633 nan 8.150 nan 0.000 0.457 1141 I N 0.801 121.201 120.570 -0.283 0.000 2.647 1141 I HA 0.821 4.991 4.170 0.000 0.000 0.295 1141 I C 0.445 176.501 176.117 -0.101 0.000 1.078 1141 I CA 0.130 61.264 61.300 -0.275 0.000 1.048 1141 I CB 1.170 38.875 38.000 -0.492 0.000 1.239 1141 I HN 1.239 nan 8.210 nan 0.000 0.421 1142 G N 6.670 115.434 108.800 -0.061 0.000 2.326 1142 G HA2 0.084 4.044 3.960 0.000 0.000 0.413 1142 G HA3 0.084 4.044 3.960 0.000 0.000 0.413 1142 G C -2.619 172.294 174.900 0.022 0.000 1.444 1142 G CA -0.594 44.502 45.100 -0.006 0.000 1.002 1142 G HN 0.344 nan 8.290 nan 0.000 0.649 1143 P HA -0.090 nan 4.420 nan 0.000 0.220 1143 P C 1.755 179.106 177.300 0.085 0.000 1.144 1143 P CA 1.768 64.894 63.100 0.043 0.000 0.800 1143 P CB 0.075 31.798 31.700 0.038 0.000 0.772 1144 S N -0.274 115.506 115.700 0.133 0.000 2.382 1144 S HA -0.080 4.390 4.470 0.000 0.000 0.228 1144 S C 2.045 176.812 174.600 0.279 0.000 1.027 1144 S CA 1.233 59.594 58.200 0.269 0.000 0.991 1144 S CB -0.871 62.438 63.200 0.182 0.000 0.823 1144 S HN 0.043 nan 8.310 nan 0.000 0.469 1145 V N 2.624 122.641 119.914 0.172 0.000 2.379 1145 V HA -0.151 3.969 4.120 0.000 0.000 0.245 1145 V C 2.236 178.462 176.094 0.219 0.000 1.044 1145 V CA 1.597 64.034 62.300 0.228 0.000 1.036 1145 V CB -0.878 31.041 31.823 0.159 0.000 0.664 1145 V HN 0.599 nan 8.190 nan 0.000 0.453 1146 N N 0.515 119.271 118.700 0.095 0.000 2.061 1146 N HA -0.206 4.534 4.740 0.000 0.000 0.193 1146 N C 1.956 177.468 175.510 0.002 0.000 1.030 1146 N CA 1.864 54.923 53.050 0.016 0.000 0.856 1146 N CB -0.100 38.384 38.487 -0.005 0.000 1.023 1146 N HN 0.459 nan 8.380 nan 0.000 0.424 1147 I N 1.207 121.780 120.570 0.005 0.000 2.163 1147 I HA -0.251 3.920 4.170 0.000 0.000 0.243 1147 I C 2.623 178.737 176.117 -0.004 0.000 1.085 1147 I CA 1.183 62.429 61.300 -0.090 0.000 1.347 1147 I CB -0.420 37.359 38.000 -0.369 0.000 1.044 1147 I HN 0.213 nan 8.210 nan 0.000 0.408 1148 A N 0.730 123.651 122.820 0.168 0.000 1.908 1148 A HA -0.193 4.127 4.320 0.000 0.000 0.218 1148 A C 2.541 180.286 177.584 0.269 0.000 1.181 1148 A CA 1.986 54.210 52.037 0.313 0.000 0.627 1148 A CB -0.869 18.415 19.000 0.474 0.000 0.818 1148 A HN 0.448 nan 8.150 nan 0.000 0.445 1149 A N -0.499 122.349 122.820 0.047 0.000 1.902 1149 A HA -0.142 4.178 4.320 0.000 0.000 0.217 1149 A C 2.160 179.634 177.584 -0.183 0.000 1.181 1149 A CA 1.490 53.268 52.037 -0.432 0.000 0.623 1149 A CB -0.405 18.154 19.000 -0.735 0.000 0.818 1149 A HN 0.391 nan 8.150 nan 0.000 0.443 1150 R N -0.160 120.280 120.500 -0.099 0.000 2.115 1150 R HA 0.036 4.376 4.340 0.000 0.000 0.230 1150 R C 1.968 178.251 176.300 -0.028 0.000 1.111 1150 R CA 0.904 56.966 56.100 -0.064 0.000 0.976 1150 R CB -1.083 29.184 30.300 -0.055 0.000 0.870 1150 R HN 0.594 nan 8.270 nan 0.000 0.445 1151 L N 0.987 122.209 121.223 -0.002 0.000 2.056 1151 L HA -0.140 4.200 4.340 0.000 0.000 0.207 1151 L C 2.821 179.717 176.870 0.044 0.000 1.078 1151 L CA 1.199 56.052 54.840 0.023 0.000 0.749 1151 L CB -0.543 41.544 42.059 0.046 0.000 0.901 1151 L HN 0.186 nan 8.230 nan 0.000 0.433 1152 Q N 1.074 120.912 119.800 0.063 0.000 2.084 1152 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 1152 Q C 1.778 177.807 176.000 0.049 0.000 0.978 1152 Q CA 1.892 57.747 55.803 0.087 0.000 0.844 1152 Q CB -0.048 28.758 28.738 0.113 0.000 0.898 1152 Q HN 0.599 nan 8.270 nan 0.000 0.426 1153 E N -0.099 120.103 120.200 0.003 0.000 2.204 1153 E HA -0.085 4.265 4.350 0.000 0.000 0.194 1153 E C 1.762 178.366 176.600 0.007 0.000 0.989 1153 E CA 0.805 57.203 56.400 -0.003 0.000 0.824 1153 E CB -0.013 29.666 29.700 -0.034 0.000 0.756 1153 E HN 0.459 nan 8.360 nan 0.000 0.477 1154 A N 1.020 123.845 122.820 0.008 0.000 2.021 1154 A HA 0.005 4.325 4.320 0.000 0.000 0.216 1154 A C 1.595 179.188 177.584 0.015 0.000 1.163 1154 A CA 0.414 52.456 52.037 0.009 0.000 0.676 1154 A CB 0.054 19.056 19.000 0.004 0.000 0.818 1154 A HN 0.126 nan 8.150 nan 0.000 0.453 1155 T N 0.167 114.736 114.554 0.025 0.000 2.828 1155 T HA 0.506 4.856 4.350 0.000 0.000 0.290 1155 T C 0.462 175.175 174.700 0.022 0.000 1.019 1155 T CA 0.078 62.193 62.100 0.025 0.000 1.031 1155 T CB 0.561 69.452 68.868 0.037 0.000 1.001 1155 T HN 0.541 nan 8.240 nan 0.000 0.531 1156 A N 3.985 126.812 122.820 0.011 0.000 2.332 1156 A HA 0.554 4.874 4.320 0.000 0.000 0.258 1156 A C -2.341 175.240 177.584 -0.004 0.000 1.087 1156 A CA -1.420 50.619 52.037 0.003 0.000 0.802 1156 A CB -0.478 18.519 19.000 -0.005 0.000 1.042 1156 A HN 0.631 nan 8.150 nan 0.000 0.489 1157 P HA 0.007 nan 4.420 nan 0.000 0.264 1157 P C -0.088 177.163 177.300 -0.081 0.000 1.183 1157 P CA 0.778 63.863 63.100 -0.025 0.000 0.763 1157 P CB -0.024 31.669 31.700 -0.013 0.000 0.807 1158 N N -0.681 117.914 118.700 -0.175 0.000 2.735 1158 N HA -0.159 4.581 4.740 0.000 0.000 0.248 1158 N C -0.508 174.879 175.510 -0.205 0.000 1.083 1158 N CA 0.486 53.349 53.050 -0.312 0.000 0.703 1158 N CB -0.868 37.481 38.487 -0.229 0.000 1.005 1158 N HN 0.568 nan 8.380 nan 0.000 0.550 1159 S N -0.384 115.244 115.700 -0.121 0.000 2.634 1159 S HA 0.807 5.277 4.470 0.000 0.000 0.296 1159 S C -0.450 174.153 174.600 0.005 0.000 1.104 1159 S CA -0.903 57.267 58.200 -0.050 0.000 0.920 1159 S CB 2.481 65.668 63.200 -0.022 0.000 1.111 1159 S HN 0.210 nan 8.310 nan 0.000 0.493 1160 I N 1.832 122.418 120.570 0.026 0.000 2.382 1160 I HA 0.387 4.557 4.170 0.000 0.000 0.285 1160 I C -0.509 175.638 176.117 0.049 0.000 1.007 1160 I CA -0.382 60.958 61.300 0.065 0.000 1.142 1160 I CB 1.618 39.658 38.000 0.065 0.000 1.289 1160 I HN 0.624 nan 8.210 nan 0.000 0.453 1161 M N 8.609 128.246 119.600 0.061 0.000 2.227 1161 M HA 0.675 5.155 4.480 0.000 0.000 0.335 1161 M C -1.107 175.226 176.300 0.055 0.000 1.053 1161 M CA -0.593 54.733 55.300 0.043 0.000 0.973 1161 M CB 1.641 34.263 32.600 0.036 0.000 1.623 1161 M HN 0.478 nan 8.290 nan 0.000 0.434 1162 V N 1.875 121.812 119.914 0.040 0.000 3.074 1162 V HA 0.844 4.964 4.120 0.000 0.000 0.314 1162 V C -0.224 175.895 176.094 0.041 0.000 1.117 1162 V CA -0.559 61.776 62.300 0.058 0.000 1.014 1162 V CB 1.587 33.443 31.823 0.056 0.000 1.057 1162 V HN 0.964 nan 8.190 nan 0.000 0.438 1163 S N 1.757 117.510 115.700 0.089 0.000 2.661 1163 S HA 0.684 5.154 4.470 0.000 0.000 0.265 1163 S C 1.362 175.989 174.600 0.044 0.000 1.225 1163 S CA 0.006 58.249 58.200 0.072 0.000 0.986 1163 S CB 1.170 64.501 63.200 0.217 0.000 1.008 1163 S HN 1.972 nan 8.310 nan 0.000 0.565 1164 A N 0.407 123.232 122.820 0.009 0.000 1.972 1164 A HA -0.046 4.274 4.320 0.000 0.000 0.219 1164 A C 2.088 179.667 177.584 -0.009 0.000 1.169 1164 A CA 1.746 53.768 52.037 -0.024 0.000 0.635 1164 A CB -0.985 17.988 19.000 -0.045 0.000 0.810 1164 A HN 0.857 nan 8.150 nan 0.000 0.446 1165 M N -0.537 119.092 119.600 0.048 0.000 2.279 1165 M HA -0.054 4.426 4.480 0.000 0.000 0.264 1165 M C 1.659 177.975 176.300 0.026 0.000 1.062 1165 M CA 1.414 56.727 55.300 0.022 0.000 1.099 1165 M CB -0.210 32.423 32.600 0.056 0.000 1.394 1165 M HN 0.131 nan 8.290 nan 0.000 0.426 1166 V N -0.586 119.370 119.914 0.071 0.000 2.500 1166 V HA 0.007 4.127 4.120 0.000 0.000 0.243 1166 V C 2.393 178.537 176.094 0.083 0.000 1.039 1166 V CA 1.331 63.697 62.300 0.111 0.000 1.053 1166 V CB -1.132 30.747 31.823 0.094 0.000 0.695 1166 V HN 0.536 nan 8.190 nan 0.000 0.463 1167 A N 0.836 123.669 122.820 0.021 0.000 2.019 1167 A HA -0.285 4.036 4.320 0.000 0.000 0.219 1167 A C 2.197 179.751 177.584 -0.051 0.000 1.164 1167 A CA 1.844 53.879 52.037 -0.005 0.000 0.644 1167 A CB -0.577 18.409 19.000 -0.025 0.000 0.805 1167 A HN 0.773 nan 8.150 nan 0.000 0.449 1168 Q N -1.674 118.038 119.800 -0.147 0.000 2.308 1168 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 1168 Q C 1.230 177.051 176.000 -0.298 0.000 0.985 1168 Q CA 1.982 57.623 55.803 -0.270 0.000 0.881 1168 Q CB -0.602 27.875 28.738 -0.435 0.000 0.917 1168 Q HN 0.795 nan 8.270 nan 0.000 0.443 1169 Y N 0.262 120.554 120.300 -0.013 0.000 2.457 1169 Y HA 0.270 4.820 4.550 0.000 0.000 0.263 1169 Y C 0.226 176.116 175.900 -0.017 0.000 1.164 1169 Y CA -0.784 57.306 58.100 -0.016 0.000 1.274 1169 Y CB 1.231 39.678 38.460 -0.022 0.000 1.097 1169 Y HN -0.088 nan 8.280 nan 0.000 0.523 1170 V N 3.501 123.473 119.914 0.097 0.000 2.427 1170 V HA 0.234 4.354 4.120 0.000 0.000 0.286 1170 V C -2.031 174.081 176.094 0.029 0.000 1.034 1170 V CA -2.491 59.843 62.300 0.057 0.000 0.893 1170 V CB 1.085 32.930 31.823 0.037 0.000 0.982 1170 V HN -0.014 nan 8.190 nan 0.000 0.452 1171 P HA -0.001 nan 4.420 nan 0.000 0.265 1171 P C 0.393 177.696 177.300 0.006 0.000 1.187 1171 P CA 0.250 63.359 63.100 0.015 0.000 0.766 1171 P CB 0.909 32.617 31.700 0.014 0.000 0.820 1172 D N 2.094 122.494 120.400 0.000 0.000 2.190 1172 D HA -0.219 4.421 4.640 0.000 0.000 0.200 1172 D C 1.259 177.557 176.300 -0.003 0.000 0.992 1172 D CA 1.542 55.539 54.000 -0.005 0.000 0.854 1172 D CB 0.115 40.911 40.800 -0.006 0.000 0.936 1172 D HN 0.363 nan 8.370 nan 0.000 0.462 1173 E N 0.261 120.460 120.200 -0.000 0.000 2.204 1173 E HA -0.107 4.243 4.350 0.000 0.000 0.194 1173 E C 1.485 178.085 176.600 -0.000 0.000 0.989 1173 E CA 0.760 57.160 56.400 -0.000 0.000 0.824 1173 E CB -0.137 29.564 29.700 0.001 0.000 0.756 1173 E HN 0.487 nan 8.360 nan 0.000 0.477 1174 E N -0.083 120.118 120.200 0.001 0.000 2.489 1174 E HA 0.110 4.460 4.350 0.000 0.000 0.193 1174 E C -0.158 176.442 176.600 -0.000 0.000 1.057 1174 E CA -0.100 56.301 56.400 0.002 0.000 0.866 1174 E CB 0.289 29.992 29.700 0.005 0.000 0.916 1174 E HN 0.248 nan 8.360 nan 0.000 0.500 1175 I N 1.799 122.367 120.570 -0.004 0.000 2.291 1175 I HA 0.098 4.268 4.170 0.000 0.000 0.290 1175 I C 1.168 177.280 176.117 -0.009 0.000 1.050 1175 I CA -0.186 61.109 61.300 -0.008 0.000 1.245 1175 I CB 0.872 38.864 38.000 -0.014 0.000 1.405 1175 I HN 0.061 nan 8.210 nan 0.000 0.478 1176 I N 5.618 126.183 120.570 -0.009 0.000 2.315 1176 I HA -0.158 4.012 4.170 0.000 0.000 0.248 1176 I C 0.815 176.926 176.117 -0.011 0.000 1.117 1176 I CA 1.239 62.534 61.300 -0.008 0.000 1.404 1176 I CB -0.177 37.819 38.000 -0.007 0.000 1.071 1176 I HN 0.611 nan 8.210 nan 0.000 0.419 1177 K N 0.363 120.753 120.400 -0.015 0.000 2.589 1177 K HA 0.475 4.795 4.320 0.000 0.000 0.265 1177 K C -1.117 175.463 176.600 -0.035 0.000 0.935 1177 K CA -0.799 55.476 56.287 -0.019 0.000 0.850 1177 K CB 1.558 34.050 32.500 -0.013 0.000 1.372 1177 K HN -0.151 nan 8.250 nan 0.000 0.420 1178 R N 1.669 122.142 120.500 -0.044 0.000 2.514 1178 R HA 0.418 4.758 4.340 0.000 0.000 0.301 1178 R C -1.226 175.024 176.300 -0.084 0.000 0.962 1178 R CA -0.891 55.158 56.100 -0.085 0.000 0.882 1178 R CB 2.030 32.272 30.300 -0.097 0.000 1.143 1178 R HN 0.870 nan 8.270 nan 0.000 0.452 1179 E N 2.953 123.072 120.200 -0.135 0.000 2.422 1179 E HA 0.143 4.493 4.350 0.000 0.000 0.289 1179 E C -1.481 175.045 176.600 -0.124 0.000 0.985 1179 E CA -0.563 55.794 56.400 -0.072 0.000 0.812 1179 E CB 1.041 30.738 29.700 -0.004 0.000 1.226 1179 E HN 0.293 nan 8.360 nan 0.000 0.419 1180 F N 3.176 123.124 119.950 -0.003 0.000 2.443 1180 F HA 0.412 4.939 4.527 0.000 0.000 0.353 1180 F C 0.202 175.998 175.800 -0.007 0.000 1.101 1180 F CA 0.165 58.162 58.000 -0.006 0.000 1.226 1180 F CB 0.695 39.691 39.000 -0.006 0.000 1.140 1180 F HN 0.250 nan 8.300 nan 0.000 0.557 1181 L N 2.677 123.995 121.223 0.157 0.000 2.393 1181 L HA 0.405 4.745 4.340 0.000 0.000 0.260 1181 L C -0.636 176.280 176.870 0.078 0.000 1.002 1181 L CA -1.147 53.746 54.840 0.087 0.000 0.818 1181 L CB 2.151 44.232 42.059 0.036 0.000 1.369 1181 L HN 0.414 nan 8.230 nan 0.000 0.412 1182 E N 3.326 123.556 120.200 0.049 0.000 2.229 1182 E HA 0.439 4.789 4.350 0.000 0.000 0.283 1182 E C -1.055 175.554 176.600 0.014 0.000 1.030 1182 E CA -0.230 56.189 56.400 0.031 0.000 0.836 1182 E CB 1.695 31.407 29.700 0.020 0.000 1.068 1182 E HN 0.350 nan 8.360 nan 0.000 0.401 1183 L N 2.811 124.038 121.223 0.007 0.000 2.341 1183 L HA 0.371 4.711 4.340 0.000 0.000 0.278 1183 L C 0.381 177.243 176.870 -0.014 0.000 1.005 1183 L CA -0.970 53.864 54.840 -0.010 0.000 0.818 1183 L CB 1.586 43.631 42.059 -0.023 0.000 1.259 1183 L HN 0.190 nan 8.230 nan 0.000 0.418 1184 K N 1.638 122.027 120.400 -0.019 0.000 2.451 1184 K HA 0.268 4.588 4.320 0.000 0.000 0.280 1184 K C 0.986 177.573 176.600 -0.022 0.000 1.020 1184 K CA 0.833 57.108 56.287 -0.020 0.000 1.008 1184 K CB 0.444 32.929 32.500 -0.025 0.000 0.917 1184 K HN 0.937 nan 8.250 nan 0.000 0.478 1185 G N 2.107 110.897 108.800 -0.016 0.000 2.234 1185 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 1185 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 1185 G C -0.145 174.749 174.900 -0.010 0.000 0.997 1185 G CA -0.362 44.730 45.100 -0.015 0.000 0.623 1185 G HN 0.450 nan 8.290 nan 0.000 0.514 1186 I N 1.327 121.891 120.570 -0.010 0.000 2.378 1186 I HA 0.480 4.650 4.170 0.000 0.000 0.291 1186 I C 0.946 177.064 176.117 0.001 0.000 0.992 1186 I CA -0.480 60.818 61.300 -0.004 0.000 1.154 1186 I CB 1.785 39.781 38.000 -0.007 0.000 1.315 1186 I HN 0.107 nan 8.210 nan 0.000 0.448 1187 D N 3.707 124.109 120.400 0.003 0.000 2.075 1187 D HA -0.118 4.522 4.640 0.000 0.000 0.196 1187 D C 0.629 176.930 176.300 0.002 0.000 0.985 1187 D CA 1.433 55.434 54.000 0.001 0.000 0.834 1187 D CB 0.279 41.079 40.800 0.000 0.000 0.987 1187 D HN 0.587 nan 8.370 nan 0.000 0.452 1188 E N 0.646 120.850 120.200 0.007 0.000 2.318 1188 E HA 0.281 4.631 4.350 0.000 0.000 0.265 1188 E C -2.420 174.201 176.600 0.035 0.000 1.069 1188 E CA -2.116 54.288 56.400 0.006 0.000 0.893 1188 E CB -0.239 29.462 29.700 0.002 0.000 1.076 1188 E HN 0.040 nan 8.360 nan 0.000 0.414 1189 P HA 0.020 nan 4.420 nan 0.000 0.268 1189 P C -0.699 176.749 177.300 0.247 0.000 1.208 1189 P CA -0.092 63.085 63.100 0.129 0.000 0.777 1189 P CB 0.552 32.317 31.700 0.109 0.000 0.875 1190 V N 3.580 123.621 119.914 0.211 0.000 2.513 1190 V HA 0.326 4.446 4.120 0.000 0.000 0.299 1190 V C 0.198 176.295 176.094 0.006 0.000 1.035 1190 V CA -0.779 61.598 62.300 0.128 0.000 0.889 1190 V CB 1.547 33.375 31.823 0.008 0.000 0.988 1190 V HN 0.520 nan 8.190 nan 0.000 0.440 1191 M N 5.538 125.015 119.600 -0.204 0.000 2.227 1191 M HA 0.360 4.840 4.480 0.000 0.000 0.349 1191 M C 0.162 176.298 176.300 -0.273 0.000 1.443 1191 M CA 0.411 55.361 55.300 -0.583 0.000 1.110 1191 M CB 0.443 32.676 32.600 -0.612 0.000 1.773 1191 M HN 0.909 nan 8.290 nan 0.000 0.463 1192 T N 2.733 117.142 114.554 -0.241 0.000 2.885 1192 T HA 0.824 5.174 4.350 0.000 0.000 0.285 1192 T C -0.989 173.645 174.700 -0.110 0.000 1.019 1192 T CA -0.864 61.163 62.100 -0.121 0.000 1.010 1192 T CB 1.008 69.834 68.868 -0.070 0.000 1.022 1192 T HN 0.754 nan 8.240 nan 0.000 0.466 1193 C N 2.691 121.954 119.300 -0.062 0.000 2.432 1193 C HA 0.615 5.075 4.460 0.000 0.000 0.334 1193 C C -0.004 174.975 174.990 -0.019 0.000 1.155 1193 C CA -0.941 58.049 59.018 -0.047 0.000 1.335 1193 C CB 0.701 28.414 27.740 -0.044 0.000 1.964 1193 C HN 0.876 nan 8.230 nan 0.000 0.444 1194 V N 5.352 125.257 119.914 -0.016 0.000 2.432 1194 V HA 0.386 4.506 4.120 0.000 0.000 0.271 1194 V C 0.394 176.486 176.094 -0.003 0.000 1.046 1194 V CA 0.025 62.322 62.300 -0.004 0.000 0.945 1194 V CB 0.762 32.581 31.823 -0.006 0.000 0.992 1194 V HN 0.801 nan 8.190 nan 0.000 0.471 1195 I N 1.873 122.445 120.570 0.004 0.000 2.676 1195 I HA 0.570 4.740 4.170 0.000 0.000 0.309 1195 I C 0.408 176.527 176.117 0.003 0.000 0.990 1195 I CA -0.770 60.532 61.300 0.004 0.000 1.168 1195 I CB 1.299 39.305 38.000 0.010 0.000 1.343 1195 I HN 0.446 nan 8.210 nan 0.000 0.482 1196 N N 5.729 124.430 118.700 0.001 0.000 2.374 1196 N HA 0.042 4.782 4.740 0.000 0.000 0.269 1196 N C -1.550 173.961 175.510 0.001 0.000 1.310 1196 N CA -1.086 51.964 53.050 -0.001 0.000 0.877 1196 N CB 0.837 39.324 38.487 0.000 0.000 1.096 1196 N HN 0.537 nan 8.380 nan 0.000 0.484 1197 P HA -0.043 nan 4.420 nan 0.000 0.233 1197 P C -0.580 176.721 177.300 0.001 0.000 1.167 1197 P CA 0.476 63.574 63.100 -0.003 0.000 0.770 1197 P CB 0.269 31.955 31.700 -0.023 0.000 0.837 1198 N N -0.148 118.552 118.700 -0.001 0.000 2.520 1198 N HA 0.161 4.901 4.740 0.000 0.000 0.273 1198 N C 1.479 176.992 175.510 0.005 0.000 1.155 1198 N CA -0.004 53.047 53.050 0.001 0.000 0.967 1198 N CB 0.405 38.892 38.487 -0.001 0.000 1.092 1198 N HN -0.081 nan 8.380 nan 0.000 0.457 1199 M N 1.231 120.835 119.600 0.007 0.000 2.091 1199 M HA 0.050 4.530 4.480 0.000 0.000 0.259 1199 M C 0.832 177.134 176.300 0.004 0.000 1.076 1199 M CA 1.670 56.974 55.300 0.007 0.000 1.111 1199 M CB -0.389 32.216 32.600 0.008 0.000 1.291 1199 M HN 0.526 nan 8.290 nan 0.000 0.417 1200 L N 0.000 121.225 121.223 0.003 0.000 2.949 1200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1200 L CA 0.000 nan 54.840 nan 0.000 0.813 1200 L CB 0.000 nan 42.059 nan 0.000 0.961 1200 L HN 0.000 nan 8.230 nan 0.000 0.502