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 2nxh_1_I DATA FIRST_RESID 1003 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 1003 K HA 0.000 nan 4.320 nan 0.000 0.191 1003 K C 0.000 176.665 176.600 0.109 0.000 0.988 1003 K CA 0.000 56.348 56.287 0.101 0.000 0.838 1003 K CB 0.000 32.542 32.500 0.070 0.000 1.064 1004 F N 4.224 124.163 119.950 -0.020 0.000 2.572 1004 F HA 0.174 4.701 4.527 0.000 0.000 0.370 1004 F C -0.203 175.528 175.800 -0.115 0.000 1.103 1004 F CA -0.077 57.894 58.000 -0.049 0.000 1.286 1004 F CB 0.457 39.419 39.000 -0.063 0.000 1.105 1004 F HN 0.444 nan 8.300 nan 0.000 0.583 1005 L N 6.409 127.181 121.223 -0.751 0.000 2.307 1005 L HA 0.547 4.887 4.340 0.000 0.000 0.282 1005 L C -1.156 175.332 176.870 -0.637 0.000 1.051 1005 L CA -0.391 54.112 54.840 -0.560 0.000 0.804 1005 L CB 1.476 43.269 42.059 -0.444 0.000 1.197 1005 L HN 0.368 nan 8.230 nan 0.000 0.431 1006 V N 6.804 126.432 119.914 -0.477 0.000 2.419 1006 V HA 0.391 4.511 4.120 0.000 0.000 0.287 1006 V C -0.119 175.828 176.094 -0.244 0.000 1.017 1006 V CA -0.425 61.649 62.300 -0.376 0.000 0.844 1006 V CB 1.379 32.868 31.823 -0.555 0.000 1.011 1006 V HN 0.560 nan 8.190 nan 0.000 0.429 1007 I N 4.673 125.110 120.570 -0.222 0.000 2.312 1007 I HA 0.741 4.911 4.170 0.000 0.000 0.291 1007 I C 0.441 176.341 176.117 -0.360 0.000 1.031 1007 I CA 0.044 61.189 61.300 -0.258 0.000 1.293 1007 I CB 1.320 39.158 38.000 -0.270 0.000 1.403 1007 I HN 0.673 nan 8.210 nan 0.000 0.484 1008 A N 4.729 127.364 122.820 -0.309 0.000 2.556 1008 A HA 1.010 5.330 4.320 0.000 0.000 0.294 1008 A C -0.344 176.917 177.584 -0.539 0.000 1.091 1008 A CA -0.305 51.516 52.037 -0.360 0.000 0.704 1008 A CB 2.059 20.976 19.000 -0.138 0.000 1.300 1008 A HN 0.877 nan 8.150 nan 0.000 0.406 1009 G N -0.138 108.339 108.800 -0.539 0.000 2.320 1009 G HA2 0.528 4.488 3.960 0.000 0.000 0.297 1009 G HA3 0.528 4.488 3.960 0.000 0.000 0.297 1009 G C -3.585 171.086 174.900 -0.382 0.000 1.344 1009 G CA -0.305 44.363 45.100 -0.720 0.000 0.851 1009 G HN 0.694 nan 8.290 nan 0.000 0.567 1010 P HA 0.203 nan 4.420 nan 0.000 0.278 1010 P C 0.502 177.792 177.300 -0.018 0.000 1.238 1010 P CA -0.219 62.844 63.100 -0.061 0.000 0.794 1010 P CB 1.886 33.588 31.700 0.003 0.000 0.955 1011 N N 2.248 120.977 118.700 0.048 0.000 2.036 1011 N HA -0.156 4.584 4.740 0.000 0.000 0.195 1011 N C 0.384 175.969 175.510 0.125 0.000 1.037 1011 N CA 1.664 54.768 53.050 0.090 0.000 0.855 1011 N CB -0.167 38.382 38.487 0.103 0.000 1.033 1011 N HN 0.591 nan 8.380 nan 0.000 0.423 1012 A N -0.655 122.263 122.820 0.163 0.000 2.380 1012 A HA 0.545 4.865 4.320 0.000 0.000 0.315 1012 A C -0.519 177.227 177.584 0.270 0.000 1.101 1012 A CA -0.682 51.497 52.037 0.237 0.000 0.771 1012 A CB 0.967 20.183 19.000 0.360 0.000 1.287 1012 A HN 0.244 nan 8.150 nan 0.000 0.436 1013 I N 2.312 123.087 120.570 0.340 0.000 2.382 1013 I HA 0.009 4.179 4.170 0.000 0.000 0.297 1013 I C 0.939 177.342 176.117 0.477 0.000 1.172 1013 I CA 0.281 61.819 61.300 0.396 0.000 1.825 1013 I CB -0.377 37.897 38.000 0.456 0.000 1.509 1013 I HN 0.842 nan 8.210 nan 0.000 0.842 1014 E N 2.471 122.859 120.200 0.314 0.000 2.153 1014 E HA -0.107 4.243 4.350 0.000 0.000 0.194 1014 E C 0.518 177.348 176.600 0.383 0.000 0.988 1014 E CA 0.804 57.319 56.400 0.191 0.000 0.811 1014 E CB 0.117 29.811 29.700 -0.010 0.000 0.746 1014 E HN 0.709 nan 8.360 nan 0.000 0.466 1015 S N -1.447 114.469 115.700 0.361 0.000 2.597 1015 S HA 0.122 4.593 4.470 0.000 0.000 0.274 1015 S C 0.104 174.882 174.600 0.297 0.000 1.132 1015 S CA -0.892 57.516 58.200 0.348 0.000 0.835 1015 S CB 1.544 64.860 63.200 0.194 0.000 1.092 1015 S HN 0.068 nan 8.310 nan 0.000 0.457 1016 E N 0.576 120.936 120.200 0.267 0.000 2.204 1016 E HA -0.149 4.201 4.350 0.000 0.000 0.194 1016 E C 1.610 178.262 176.600 0.087 0.000 0.989 1016 E CA 1.333 57.794 56.400 0.102 0.000 0.824 1016 E CB -0.063 29.630 29.700 -0.012 0.000 0.756 1016 E HN 0.740 nan 8.360 nan 0.000 0.477 1017 E N 0.165 120.423 120.200 0.097 0.000 2.077 1017 E HA -0.218 4.132 4.350 0.000 0.000 0.193 1017 E C 2.131 178.769 176.600 0.063 0.000 0.989 1017 E CA 0.978 57.418 56.400 0.067 0.000 0.800 1017 E CB -0.095 29.640 29.700 0.058 0.000 0.746 1017 E HN 0.270 nan 8.360 nan 0.000 0.452 1018 L N 0.547 121.813 121.223 0.072 0.000 2.017 1018 L HA -0.162 4.178 4.340 0.000 0.000 0.208 1018 L C 2.149 179.066 176.870 0.079 0.000 1.073 1018 L CA 1.428 56.287 54.840 0.031 0.000 0.745 1018 L CB -0.501 41.573 42.059 0.025 0.000 0.894 1018 L HN 0.214 nan 8.230 nan 0.000 0.432 1019 L N -0.825 120.489 121.223 0.151 0.000 2.042 1019 L HA -0.226 4.114 4.340 0.000 0.000 0.210 1019 L C 2.396 179.350 176.870 0.141 0.000 1.076 1019 L CA 1.781 56.762 54.840 0.235 0.000 0.749 1019 L CB -0.825 41.340 42.059 0.176 0.000 0.893 1019 L HN 0.267 nan 8.230 nan 0.000 0.432 1020 L N -1.094 120.196 121.223 0.111 0.000 2.093 1020 L HA -0.210 4.130 4.340 0.000 0.000 0.208 1020 L C 2.559 179.501 176.870 0.120 0.000 1.085 1020 L CA 1.161 56.112 54.840 0.184 0.000 0.755 1020 L CB -0.573 41.574 42.059 0.147 0.000 0.904 1020 L HN 0.262 nan 8.230 nan 0.000 0.435 1021 K N 0.357 120.793 120.400 0.061 0.000 2.057 1021 K HA -0.150 4.170 4.320 0.000 0.000 0.207 1021 K C 1.980 178.560 176.600 -0.032 0.000 1.049 1021 K CA 1.441 57.732 56.287 0.006 0.000 0.931 1021 K CB 0.046 32.536 32.500 -0.016 0.000 0.714 1021 K HN 0.069 nan 8.250 nan 0.000 0.440 1022 V N 0.538 120.461 119.914 0.015 0.000 2.379 1022 V HA -0.113 4.007 4.120 0.000 0.000 0.245 1022 V C 2.393 178.522 176.094 0.057 0.000 1.044 1022 V CA 1.982 64.305 62.300 0.037 0.000 1.036 1022 V CB -0.706 31.173 31.823 0.094 0.000 0.664 1022 V HN 0.604 nan 8.190 nan 0.000 0.453 1023 G N -0.499 108.340 108.800 0.065 0.000 2.432 1023 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 1023 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 1023 G C 1.498 175.804 174.900 -0.989 0.000 1.135 1023 G CA 1.001 45.912 45.100 -0.314 0.000 0.767 1023 G HN 0.589 nan 8.290 nan 0.000 0.550 1024 E N 0.160 119.856 120.200 -0.840 0.000 2.051 1024 E HA -0.161 4.189 4.350 0.000 0.000 0.192 1024 E C 2.277 178.614 176.600 -0.439 0.000 0.991 1024 E CA 1.372 57.315 56.400 -0.761 0.000 0.799 1024 E CB -0.119 29.433 29.700 -0.246 0.000 0.748 1024 E HN 0.403 nan 8.360 nan 0.000 0.449 1025 E N 0.658 120.693 120.200 -0.275 0.000 2.072 1025 E HA -0.147 4.203 4.350 0.000 0.000 0.191 1025 E C 1.862 178.321 176.600 -0.236 0.000 0.985 1025 E CA 1.304 57.587 56.400 -0.195 0.000 0.801 1025 E CB -0.248 29.378 29.700 -0.123 0.000 0.750 1025 E HN 0.422 nan 8.360 nan 0.000 0.452 1026 I N 0.226 120.646 120.570 -0.249 0.000 2.394 1026 I HA -0.201 3.969 4.170 0.000 0.000 0.251 1026 I C 2.199 178.070 176.117 -0.409 0.000 1.136 1026 I CA 0.961 62.081 61.300 -0.300 0.000 1.425 1026 I CB -0.197 37.746 38.000 -0.094 0.000 1.079 1026 I HN 0.063 nan 8.210 nan 0.000 0.425 1027 K N 1.546 121.715 120.400 -0.386 0.000 2.025 1027 K HA -0.171 4.149 4.320 0.000 0.000 0.207 1027 K C 2.228 178.682 176.600 -0.242 0.000 1.049 1027 K CA 1.497 57.605 56.287 -0.298 0.000 0.933 1027 K CB -0.296 32.000 32.500 -0.340 0.000 0.714 1027 K HN 0.043 nan 8.250 nan 0.000 0.438 1028 R N 0.095 120.454 120.500 -0.235 0.000 2.105 1028 R HA -0.084 4.256 4.340 0.000 0.000 0.239 1028 R C 2.193 178.376 176.300 -0.196 0.000 1.135 1028 R CA 1.670 57.666 56.100 -0.173 0.000 0.967 1028 R CB -0.304 29.909 30.300 -0.144 0.000 0.861 1028 R HN 0.247 nan 8.270 nan 0.000 0.442 1029 L N 0.316 121.376 121.223 -0.271 0.000 2.056 1029 L HA -0.134 4.206 4.340 0.000 0.000 0.207 1029 L C 2.599 179.287 176.870 -0.304 0.000 1.078 1029 L CA 1.473 56.168 54.840 -0.241 0.000 0.749 1029 L CB -0.425 41.450 42.059 -0.305 0.000 0.901 1029 L HN 0.323 nan 8.230 nan 0.000 0.433 1030 S N -1.008 114.334 115.700 -0.596 0.000 2.399 1030 S HA -0.145 4.325 4.470 0.000 0.000 0.231 1030 S C 1.778 176.393 174.600 0.025 0.000 1.022 1030 S CA 0.816 58.879 58.200 -0.229 0.000 0.983 1030 S CB -0.239 62.864 63.200 -0.162 0.000 0.803 1030 S HN 0.368 nan 8.310 nan 0.000 0.480 1031 E N 1.562 121.726 120.200 -0.059 0.000 2.158 1031 E HA 0.023 4.373 4.350 0.000 0.000 0.191 1031 E C 1.967 178.537 176.600 -0.049 0.000 0.982 1031 E CA 0.776 57.159 56.400 -0.029 0.000 0.823 1031 E CB -0.218 29.451 29.700 -0.051 0.000 0.766 1031 E HN 0.721 nan 8.360 nan 0.000 0.468 1032 K N -0.200 120.126 120.400 -0.123 0.000 2.044 1032 K HA -0.014 4.306 4.320 0.000 0.000 0.204 1032 K C 0.247 176.680 176.600 -0.278 0.000 1.049 1032 K CA 0.583 56.701 56.287 -0.282 0.000 0.945 1032 K CB 0.084 32.278 32.500 -0.509 0.000 0.724 1032 K HN -0.054 nan 8.250 nan 0.000 0.440 1033 F N 1.920 121.948 119.950 0.130 0.000 2.441 1033 F HA 0.273 4.800 4.527 0.000 0.000 0.337 1033 F C 0.749 176.681 175.800 0.219 0.000 1.182 1033 F CA -0.607 57.511 58.000 0.198 0.000 1.279 1033 F CB 0.984 40.173 39.000 0.315 0.000 1.614 1033 F HN -0.116 nan 8.300 nan 0.000 0.574 1034 K N 0.862 121.418 120.400 0.260 0.000 2.360 1034 K HA -0.141 4.180 4.320 0.000 0.000 0.201 1034 K C 1.708 178.423 176.600 0.193 0.000 1.046 1034 K CA 0.927 57.335 56.287 0.202 0.000 0.945 1034 K CB 0.076 32.648 32.500 0.119 0.000 0.750 1034 K HN 0.521 nan 8.250 nan 0.000 0.464 1035 E N 0.593 120.917 120.200 0.207 0.000 2.465 1035 E HA 0.005 4.355 4.350 0.000 0.000 0.191 1035 E C -0.193 176.488 176.600 0.136 0.000 1.053 1035 E CA 0.141 56.632 56.400 0.152 0.000 0.869 1035 E CB 0.231 30.011 29.700 0.133 0.000 0.977 1035 E HN -0.108 nan 8.360 nan 0.000 0.483 1036 V N 1.553 121.559 119.914 0.154 0.000 2.555 1036 V HA 0.204 4.325 4.120 0.000 0.000 0.302 1036 V C -0.254 175.815 176.094 -0.041 0.000 1.038 1036 V CA -0.918 61.376 62.300 -0.011 0.000 0.887 1036 V CB 1.806 33.492 31.823 -0.229 0.000 0.991 1036 V HN 0.189 nan 8.190 nan 0.000 0.434 1037 E N 3.889 124.015 120.200 -0.123 0.000 2.044 1037 E HA 0.370 4.720 4.350 0.000 0.000 0.282 1037 E C -1.377 175.125 176.600 -0.163 0.000 1.031 1037 E CA -0.416 55.955 56.400 -0.050 0.000 0.824 1037 E CB 0.459 30.141 29.700 -0.030 0.000 1.076 1037 E HN 0.495 nan 8.360 nan 0.000 0.395 1038 F N 3.306 123.273 119.950 0.030 0.000 2.394 1038 F HA 0.321 4.848 4.527 0.000 0.000 0.340 1038 F C -0.067 175.741 175.800 0.012 0.000 1.105 1038 F CA -0.587 57.421 58.000 0.013 0.000 1.124 1038 F CB 1.463 40.488 39.000 0.042 0.000 1.145 1038 F HN 0.152 nan 8.300 nan 0.000 0.505 1039 V N 4.472 124.471 119.914 0.142 0.000 2.531 1039 V HA 0.248 4.368 4.120 0.000 0.000 0.301 1039 V C -0.766 175.390 176.094 0.103 0.000 1.034 1039 V CA -1.068 61.290 62.300 0.095 0.000 0.865 1039 V CB 1.685 33.497 31.823 -0.018 0.000 0.995 1039 V HN 0.548 nan 8.190 nan 0.000 0.424 1040 F N 5.748 125.708 119.950 0.017 0.000 2.445 1040 F HA 0.515 5.042 4.527 0.000 0.000 0.359 1040 F C 0.295 176.079 175.800 -0.027 0.000 1.101 1040 F CA 0.167 58.163 58.000 -0.006 0.000 1.177 1040 F CB 0.512 39.523 39.000 0.018 0.000 1.110 1040 F HN 0.386 nan 8.300 nan 0.000 0.522 1041 K N 4.627 124.744 120.400 -0.472 0.000 2.259 1041 K HA 0.617 4.937 4.320 0.000 0.000 0.252 1041 K C -1.610 174.812 176.600 -0.297 0.000 0.936 1041 K CA -0.456 55.665 56.287 -0.277 0.000 0.810 1041 K CB 1.848 34.137 32.500 -0.353 0.000 1.143 1041 K HN 0.668 nan 8.250 nan 0.000 0.427 1042 S N 1.144 116.841 115.700 -0.005 0.000 2.583 1042 S HA 0.237 4.707 4.470 0.000 0.000 0.294 1042 S C -1.738 172.954 174.600 0.153 0.000 1.121 1042 S CA -0.558 57.691 58.200 0.081 0.000 0.910 1042 S CB 0.886 64.203 63.200 0.195 0.000 1.102 1042 S HN 0.528 nan 8.310 nan 0.000 0.451 1043 S N 3.747 119.521 115.700 0.122 0.000 2.489 1043 S HA 0.318 4.788 4.470 0.000 0.000 0.277 1043 S C 0.953 175.612 174.600 0.099 0.000 1.230 1043 S CA -0.563 57.669 58.200 0.053 0.000 1.053 1043 S CB 0.147 63.347 63.200 0.001 0.000 0.955 1043 S HN 0.701 nan 8.310 nan 0.000 0.488 1044 F N 0.543 120.600 119.950 0.178 0.000 2.661 1044 F HA 0.388 4.915 4.527 0.000 0.000 0.298 1044 F C 0.388 176.260 175.800 0.119 0.000 1.137 1044 F CA -0.243 57.865 58.000 0.180 0.000 1.454 1044 F CB -0.041 39.059 39.000 0.167 0.000 1.103 1044 F HN 0.439 nan 8.300 nan 0.000 0.577 1045 D N 0.309 120.437 120.400 -0.454 0.000 2.931 1045 D HA 0.218 4.858 4.640 0.000 0.000 0.215 1045 D C -1.504 174.557 176.300 -0.398 0.000 1.297 1045 D CA -0.637 53.143 54.000 -0.367 0.000 0.892 1045 D CB 1.265 41.864 40.800 -0.335 0.000 1.642 1045 D HN -0.176 nan 8.370 nan 0.000 0.560 1046 K N 2.885 123.109 120.400 -0.292 0.000 2.206 1046 K HA 0.517 4.837 4.320 0.000 0.000 0.268 1046 K C 0.391 176.818 176.600 -0.290 0.000 1.111 1046 K CA -0.333 55.822 56.287 -0.221 0.000 0.955 1046 K CB 0.900 33.346 32.500 -0.089 0.000 1.406 1046 K HN 0.450 nan 8.250 nan 0.000 0.427 1047 A N 2.743 125.277 122.820 -0.478 0.000 2.238 1047 A HA -0.067 4.253 4.320 0.000 0.000 0.208 1047 A C 0.934 178.426 177.584 -0.154 0.000 1.177 1047 A CA 0.519 52.316 52.037 -0.400 0.000 0.804 1047 A CB -0.592 17.974 19.000 -0.722 0.000 0.823 1047 A HN 0.814 nan 8.150 nan 0.000 0.482 1048 N N -1.506 117.150 118.700 -0.074 0.000 2.365 1048 N HA 0.131 4.871 4.740 0.000 0.000 0.257 1048 N C -0.259 175.302 175.510 0.085 0.000 1.287 1048 N CA -0.761 52.331 53.050 0.069 0.000 0.882 1048 N CB 0.493 39.103 38.487 0.205 0.000 1.250 1048 N HN -0.076 nan 8.380 nan 0.000 0.507 1049 R N 0.639 121.155 120.500 0.025 0.000 2.756 1049 R HA 0.063 4.403 4.340 0.000 0.000 0.264 1049 R C 0.926 177.266 176.300 0.066 0.000 1.026 1049 R CA 0.117 56.245 56.100 0.046 0.000 1.121 1049 R CB 0.381 30.695 30.300 0.024 0.000 0.999 1049 R HN 0.217 nan 8.270 nan 0.000 0.449 1050 S N 0.187 115.933 115.700 0.077 0.000 2.387 1050 S HA -0.081 4.389 4.470 0.000 0.000 0.226 1050 S C 1.023 175.657 174.600 0.056 0.000 1.026 1050 S CA 0.908 59.150 58.200 0.070 0.000 0.972 1050 S CB 0.077 63.320 63.200 0.072 0.000 0.814 1050 S HN 0.635 nan 8.310 nan 0.000 0.477 1051 S N 0.033 115.772 115.700 0.065 0.000 2.509 1051 S HA 0.414 4.884 4.470 0.000 0.000 0.297 1051 S C 0.673 175.308 174.600 0.059 0.000 1.118 1051 S CA -0.728 57.523 58.200 0.085 0.000 1.074 1051 S CB 1.023 64.300 63.200 0.129 0.000 1.038 1051 S HN 0.144 nan 8.310 nan 0.000 0.498 1052 I N 3.930 124.516 120.570 0.026 0.000 2.614 1052 I HA -0.020 4.150 4.170 0.000 0.000 0.258 1052 I C 1.407 177.449 176.117 -0.125 0.000 1.189 1052 I CA 1.828 63.082 61.300 -0.076 0.000 1.462 1052 I CB -0.376 37.535 38.000 -0.148 0.000 1.092 1052 I HN 0.844 nan 8.210 nan 0.000 0.442 1053 H N -0.981 118.095 119.070 0.009 0.000 2.502 1053 H HA 0.232 4.788 4.556 0.000 0.000 0.283 1053 H C 1.277 176.624 175.328 0.032 0.000 1.015 1053 H CA 0.499 56.558 56.048 0.018 0.000 1.298 1053 H CB -0.120 29.655 29.762 0.020 0.000 1.411 1053 H HN 0.197 nan 8.280 nan 0.000 0.556 1054 S N 0.550 116.333 115.700 0.137 0.000 2.585 1054 S HA 0.033 4.503 4.470 0.000 0.000 0.273 1054 S C -0.104 174.561 174.600 0.108 0.000 1.339 1054 S CA -0.663 57.611 58.200 0.123 0.000 1.028 1054 S CB 0.355 63.616 63.200 0.101 0.000 0.906 1054 S HN 0.250 nan 8.310 nan 0.000 0.528 1055 F N 2.088 122.038 119.950 0.001 0.000 2.607 1055 F HA 0.113 4.640 4.527 0.000 0.000 0.374 1055 F C 1.314 177.087 175.800 -0.046 0.000 1.104 1055 F CA 0.470 58.452 58.000 -0.029 0.000 1.296 1055 F CB 0.418 39.400 39.000 -0.030 0.000 1.085 1055 F HN 0.573 nan 8.300 nan 0.000 0.584 1056 R N 2.929 122.894 120.500 -0.892 0.000 2.215 1056 R HA 0.472 4.812 4.340 0.000 0.000 0.190 1056 R C 0.439 176.153 176.300 -0.977 0.000 0.968 1056 R CA 0.138 55.832 56.100 -0.676 0.000 1.122 1056 R CB 0.395 30.461 30.300 -0.390 0.000 1.151 1056 R HN 0.892 nan 8.270 nan 0.000 0.582 1057 G N -0.823 107.150 108.800 -1.378 0.000 2.359 1057 G HA2 -0.036 3.924 3.960 0.000 0.000 0.293 1057 G HA3 -0.036 3.924 3.960 0.000 0.000 0.293 1057 G C -1.207 173.343 174.900 -0.583 0.000 1.300 1057 G CA -0.855 43.692 45.100 -0.923 0.000 0.888 1057 G HN 0.340 nan 8.290 nan 0.000 0.541 1058 H N 0.096 119.163 119.070 -0.004 0.000 2.505 1058 H HA 0.503 5.059 4.556 0.000 0.000 0.286 1058 H C 1.112 176.479 175.328 0.065 0.000 1.072 1058 H CA 0.764 56.778 56.048 -0.058 0.000 1.141 1058 H CB 0.610 30.144 29.762 -0.380 0.000 1.550 1058 H HN 1.651 nan 8.280 nan 0.000 0.547 1059 G N 0.425 109.359 108.800 0.223 0.000 2.692 1059 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 1059 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 1059 G C 0.190 175.258 174.900 0.280 0.000 1.243 1059 G CA -0.363 44.888 45.100 0.251 0.000 0.782 1059 G HN 0.195 nan 8.290 nan 0.000 0.625 1060 L N 0.722 122.020 121.223 0.124 0.000 2.042 1060 L HA 0.050 4.390 4.340 0.000 0.000 0.210 1060 L C 2.489 179.271 176.870 -0.148 0.000 1.076 1060 L CA 3.105 57.732 54.840 -0.355 0.000 0.749 1060 L CB -0.833 40.941 42.059 -0.475 0.000 0.893 1060 L HN 0.839 nan 8.230 nan 0.000 0.432 1061 E N -1.618 118.594 120.200 0.020 0.000 2.038 1061 E HA -0.312 4.038 4.350 0.000 0.000 0.195 1061 E C 2.142 178.803 176.600 0.102 0.000 1.000 1061 E CA 1.892 58.323 56.400 0.051 0.000 0.803 1061 E CB -0.436 29.314 29.700 0.084 0.000 0.750 1061 E HN 0.626 nan 8.360 nan 0.000 0.448 1062 Y N 0.837 121.173 120.300 0.060 0.000 2.128 1062 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 1062 Y C 2.210 178.174 175.900 0.107 0.000 1.154 1062 Y CA 1.919 60.072 58.100 0.088 0.000 1.149 1062 Y CB -0.658 37.886 38.460 0.140 0.000 0.976 1062 Y HN 0.024 nan 8.280 nan 0.000 0.505 1063 G N -0.327 108.659 108.800 0.310 0.000 2.459 1063 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 1063 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 1063 G C 1.722 176.671 174.900 0.083 0.000 1.183 1063 G CA 1.631 46.888 45.100 0.261 0.000 0.776 1063 G HN 0.365 nan 8.290 nan 0.000 0.552 1064 V N 1.194 121.103 119.914 -0.007 0.000 2.287 1064 V HA -0.223 3.897 4.120 0.000 0.000 0.248 1064 V C 2.703 178.769 176.094 -0.047 0.000 1.053 1064 V CA 2.457 64.737 62.300 -0.034 0.000 1.027 1064 V CB -0.502 31.275 31.823 -0.077 0.000 0.646 1064 V HN 0.526 nan 8.190 nan 0.000 0.447 1065 K N 0.399 120.751 120.400 -0.080 0.000 2.032 1065 K HA -0.226 4.094 4.320 0.000 0.000 0.209 1065 K C 2.161 178.664 176.600 -0.162 0.000 1.048 1065 K CA 1.857 58.071 56.287 -0.120 0.000 0.927 1065 K CB -0.390 32.022 32.500 -0.148 0.000 0.712 1065 K HN 0.416 nan 8.250 nan 0.000 0.441 1066 A N 1.235 123.918 122.820 -0.229 0.000 1.902 1066 A HA -0.094 4.226 4.320 0.000 0.000 0.217 1066 A C 2.147 179.674 177.584 -0.096 0.000 1.181 1066 A CA 1.324 53.237 52.037 -0.206 0.000 0.623 1066 A CB -0.566 18.297 19.000 -0.230 0.000 0.818 1066 A HN 0.348 nan 8.150 nan 0.000 0.443 1067 L N -1.150 120.055 121.223 -0.030 0.000 2.093 1067 L HA -0.133 4.207 4.340 0.000 0.000 0.208 1067 L C 2.744 179.582 176.870 -0.054 0.000 1.085 1067 L CA 1.569 56.406 54.840 -0.004 0.000 0.755 1067 L CB -0.425 41.684 42.059 0.084 0.000 0.904 1067 L HN 0.458 nan 8.230 nan 0.000 0.435 1068 R N 0.704 121.170 120.500 -0.057 0.000 2.115 1068 R HA -0.213 4.127 4.340 0.000 0.000 0.230 1068 R C 2.308 178.550 176.300 -0.096 0.000 1.111 1068 R CA 1.381 57.443 56.100 -0.063 0.000 0.976 1068 R CB 0.026 30.291 30.300 -0.057 0.000 0.870 1068 R HN 0.038 nan 8.270 nan 0.000 0.445 1069 K N 0.179 120.507 120.400 -0.119 0.000 2.057 1069 K HA -0.074 4.246 4.320 0.000 0.000 0.207 1069 K C 1.760 178.248 176.600 -0.186 0.000 1.049 1069 K CA 1.635 57.833 56.287 -0.149 0.000 0.931 1069 K CB -0.348 32.065 32.500 -0.146 0.000 0.714 1069 K HN 0.062 nan 8.250 nan 0.000 0.440 1070 V N 1.266 121.071 119.914 -0.181 0.000 2.295 1070 V HA -0.250 3.870 4.120 0.000 0.000 0.246 1070 V C 2.469 178.488 176.094 -0.126 0.000 1.049 1070 V CA 2.242 64.424 62.300 -0.197 0.000 1.024 1070 V CB -0.544 30.980 31.823 -0.498 0.000 0.648 1070 V HN 0.472 nan 8.190 nan 0.000 0.447 1071 K N 0.169 120.502 120.400 -0.110 0.000 2.032 1071 K HA -0.238 4.082 4.320 0.000 0.000 0.209 1071 K C 2.081 178.641 176.600 -0.068 0.000 1.048 1071 K CA 2.068 58.324 56.287 -0.051 0.000 0.927 1071 K CB -0.175 32.308 32.500 -0.028 0.000 0.712 1071 K HN 0.594 nan 8.250 nan 0.000 0.441 1072 E N 0.226 120.361 120.200 -0.108 0.000 2.072 1072 E HA -0.197 4.153 4.350 0.000 0.000 0.191 1072 E C 2.080 178.565 176.600 -0.191 0.000 0.985 1072 E CA 1.160 57.487 56.400 -0.121 0.000 0.801 1072 E CB 0.008 29.637 29.700 -0.118 0.000 0.750 1072 E HN 0.429 nan 8.360 nan 0.000 0.452 1073 E N -0.371 119.631 120.200 -0.330 0.000 2.107 1073 E HA -0.119 4.231 4.350 0.000 0.000 0.191 1073 E C 0.923 177.122 176.600 -0.669 0.000 0.982 1073 E CA 0.818 56.863 56.400 -0.592 0.000 0.809 1073 E CB 0.190 29.329 29.700 -0.935 0.000 0.756 1073 E HN 0.170 nan 8.360 nan 0.000 0.459 1074 F N -1.195 118.700 119.950 -0.092 0.000 2.706 1074 F HA 0.345 4.872 4.527 0.000 0.000 0.313 1074 F C 1.159 176.928 175.800 -0.052 0.000 1.096 1074 F CA 0.322 58.275 58.000 -0.078 0.000 1.219 1074 F CB 1.027 39.965 39.000 -0.103 0.000 1.051 1074 F HN 0.023 nan 8.300 nan 0.000 0.568 1075 G N 1.709 110.554 108.800 0.075 0.000 2.305 1075 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 1075 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 1075 G C -0.401 174.550 174.900 0.085 0.000 1.036 1075 G CA -0.128 45.007 45.100 0.059 0.000 0.887 1075 G HN 0.127 nan 8.290 nan 0.000 0.505 1076 L N -0.242 121.040 121.223 0.098 0.000 2.322 1076 L HA 0.527 4.867 4.340 0.000 0.000 0.279 1076 L C 0.929 177.862 176.870 0.105 0.000 1.036 1076 L CA -0.970 53.938 54.840 0.115 0.000 0.807 1076 L CB 1.391 43.529 42.059 0.133 0.000 1.226 1076 L HN 0.180 nan 8.230 nan 0.000 0.433 1077 K N 2.516 122.988 120.400 0.120 0.000 2.319 1077 K HA 0.369 4.689 4.320 0.000 0.000 0.265 1077 K C -0.653 176.026 176.600 0.133 0.000 1.000 1077 K CA -0.261 56.089 56.287 0.104 0.000 0.943 1077 K CB 0.716 33.271 32.500 0.092 0.000 0.950 1077 K HN 0.313 nan 8.250 nan 0.000 0.485 1078 I N 1.057 121.695 120.570 0.113 0.000 2.646 1078 I HA 0.257 4.427 4.170 0.000 0.000 0.299 1078 I C 0.072 176.256 176.117 0.112 0.000 1.036 1078 I CA -0.352 61.035 61.300 0.144 0.000 1.074 1078 I CB 1.853 39.925 38.000 0.120 0.000 1.258 1078 I HN 0.562 nan 8.210 nan 0.000 0.430 1079 T N 3.290 117.917 114.554 0.122 0.000 2.952 1079 T HA 0.623 4.973 4.350 0.000 0.000 0.305 1079 T C -0.963 173.800 174.700 0.105 0.000 1.064 1079 T CA -0.228 61.922 62.100 0.084 0.000 1.008 1079 T CB 1.551 70.440 68.868 0.035 0.000 1.078 1079 T HN 0.834 nan 8.240 nan 0.000 0.459 1080 T N 2.499 117.115 114.554 0.103 0.000 2.853 1080 T HA 0.539 4.889 4.350 0.000 0.000 0.311 1080 T C -1.982 172.751 174.700 0.054 0.000 1.307 1080 T CA -0.739 61.432 62.100 0.119 0.000 1.019 1080 T CB 1.434 70.440 68.868 0.230 0.000 1.264 1080 T HN 0.782 nan 8.240 nan 0.000 0.497 1081 D N 2.848 123.227 120.400 -0.034 0.000 2.193 1081 D HA 0.518 5.158 4.640 0.000 0.000 0.249 1081 D C 0.385 176.442 176.300 -0.406 0.000 1.034 1081 D CA -0.637 53.247 54.000 -0.193 0.000 0.902 1081 D CB 1.023 41.689 40.800 -0.223 0.000 1.182 1081 D HN 0.780 nan 8.370 nan 0.000 0.436 1082 I N -2.535 117.763 120.570 -0.453 0.000 2.863 1082 I HA 0.415 4.585 4.170 0.000 0.000 0.311 1082 I C -0.038 175.601 176.117 -0.796 0.000 1.026 1082 I CA -0.879 60.126 61.300 -0.492 0.000 1.077 1082 I CB 2.169 40.050 38.000 -0.197 0.000 1.262 1082 I HN 0.340 nan 8.210 nan 0.000 0.461 1083 H N 1.119 120.137 119.070 -0.087 0.000 3.440 1083 H HA 0.458 5.014 4.556 0.000 0.000 0.259 1083 H C -0.475 174.821 175.328 -0.053 0.000 1.120 1083 H CA -0.049 55.959 56.048 -0.066 0.000 1.191 1083 H CB 1.240 30.965 29.762 -0.061 0.000 1.537 1083 H HN 0.655 nan 8.280 nan 0.000 0.547 1084 E N 0.124 120.281 120.200 -0.071 0.000 2.366 1084 E HA 0.256 4.606 4.350 0.000 0.000 0.278 1084 E C 0.074 176.565 176.600 -0.182 0.000 0.923 1084 E CA -0.357 56.007 56.400 -0.060 0.000 0.761 1084 E CB 2.666 32.408 29.700 0.071 0.000 1.231 1084 E HN -0.151 nan 8.360 nan 0.000 0.443 1085 S N 1.541 117.231 115.700 -0.017 0.000 2.372 1085 S HA -0.193 4.277 4.470 0.000 0.000 0.227 1085 S C 1.587 176.191 174.600 0.006 0.000 1.044 1085 S CA 2.000 60.206 58.200 0.010 0.000 1.050 1085 S CB -0.307 62.945 63.200 0.086 0.000 0.901 1085 S HN 0.755 nan 8.310 nan 0.000 0.447 1086 W N 1.897 123.228 121.300 0.052 0.000 2.424 1086 W HA -0.124 4.536 4.660 0.000 0.000 0.264 1086 W C 1.177 177.723 176.519 0.044 0.000 1.229 1086 W CA 0.869 58.240 57.345 0.044 0.000 1.208 1086 W CB -0.820 28.664 29.460 0.041 0.000 1.127 1086 W HN 0.425 nan 8.180 nan 0.000 0.588 1087 Q N 0.828 120.189 119.800 -0.732 0.000 2.378 1087 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 1087 Q C 2.686 178.538 176.000 -0.246 0.000 0.954 1087 Q CA 1.121 56.511 55.803 -0.689 0.000 0.901 1087 Q CB -0.254 28.005 28.738 -0.797 0.000 0.981 1087 Q HN 0.313 nan 8.270 nan 0.000 0.483 1088 A N 1.854 124.588 122.820 -0.144 0.000 1.865 1088 A HA -0.295 4.025 4.320 0.000 0.000 0.217 1088 A C 1.982 179.552 177.584 -0.023 0.000 1.191 1088 A CA 1.770 53.771 52.037 -0.060 0.000 0.623 1088 A CB -0.561 18.422 19.000 -0.028 0.000 0.826 1088 A HN 0.431 nan 8.150 nan 0.000 0.444 1089 E N -0.379 119.826 120.200 0.008 0.000 2.023 1089 E HA -0.175 4.175 4.350 0.000 0.000 0.196 1089 E C -0.486 176.124 176.600 0.017 0.000 1.003 1089 E CA 1.645 58.061 56.400 0.027 0.000 0.809 1089 E CB -0.662 29.073 29.700 0.057 0.000 0.755 1089 E HN 0.498 nan 8.360 nan 0.000 0.449 1090 P HA -0.108 nan 4.420 nan 0.000 0.218 1090 P C 1.638 178.916 177.300 -0.037 0.000 1.149 1090 P CA 0.958 64.060 63.100 0.004 0.000 0.817 1090 P CB 0.022 31.741 31.700 0.031 0.000 0.785 1091 V N 0.973 120.849 119.914 -0.062 0.000 2.427 1091 V HA -0.167 3.954 4.120 0.000 0.000 0.248 1091 V C 2.792 178.883 176.094 -0.006 0.000 1.051 1091 V CA 1.940 64.210 62.300 -0.051 0.000 1.048 1091 V CB -1.602 30.202 31.823 -0.032 0.000 0.666 1091 V HN 0.096 nan 8.190 nan 0.000 0.456 1092 A N -0.623 122.197 122.820 -0.001 0.000 2.131 1092 A HA -0.197 4.123 4.320 0.000 0.000 0.220 1092 A C 2.115 179.707 177.584 0.013 0.000 1.158 1092 A CA 1.374 53.418 52.037 0.013 0.000 0.665 1092 A CB -0.353 18.655 19.000 0.014 0.000 0.795 1092 A HN 0.545 nan 8.150 nan 0.000 0.460 1093 E N -0.818 119.385 120.200 0.006 0.000 2.110 1093 E HA -0.122 4.228 4.350 0.000 0.000 0.193 1093 E C 1.869 178.473 176.600 0.007 0.000 0.988 1093 E CA 1.550 57.953 56.400 0.005 0.000 0.804 1093 E CB -0.215 29.484 29.700 -0.002 0.000 0.745 1093 E HN 0.457 nan 8.360 nan 0.000 0.458 1094 V N -0.349 119.571 119.914 0.010 0.000 3.484 1094 V HA 0.317 4.437 4.120 0.000 0.000 0.252 1094 V C 0.331 176.447 176.094 0.037 0.000 1.282 1094 V CA 0.550 62.861 62.300 0.018 0.000 1.104 1094 V CB 0.541 32.371 31.823 0.012 0.000 0.868 1094 V HN 0.086 nan 8.190 nan 0.000 0.457 1095 A N 0.662 123.508 122.820 0.044 0.000 2.404 1095 A HA 0.270 4.590 4.320 0.000 0.000 0.273 1095 A C 0.860 178.477 177.584 0.055 0.000 1.144 1095 A CA 0.168 52.242 52.037 0.060 0.000 0.806 1095 A CB -0.045 18.995 19.000 0.066 0.000 1.080 1095 A HN 0.530 nan 8.150 nan 0.000 0.509 1096 D N 1.804 122.241 120.400 0.062 0.000 2.162 1096 D HA 0.016 4.656 4.640 0.000 0.000 0.203 1096 D C 0.198 176.542 176.300 0.073 0.000 0.967 1096 D CA 1.464 55.502 54.000 0.063 0.000 0.840 1096 D CB 0.240 41.080 40.800 0.067 0.000 0.972 1096 D HN 0.583 nan 8.370 nan 0.000 0.482 1097 I N 1.565 122.177 120.570 0.070 0.000 2.447 1097 I HA 0.256 4.426 4.170 0.000 0.000 0.287 1097 I C -0.334 175.820 176.117 0.062 0.000 1.023 1097 I CA -0.556 60.791 61.300 0.078 0.000 1.083 1097 I CB 2.630 40.659 38.000 0.048 0.000 1.245 1097 I HN -0.294 nan 8.210 nan 0.000 0.434 1098 I N 5.883 126.489 120.570 0.060 0.000 2.325 1098 I HA 0.207 4.377 4.170 0.000 0.000 0.291 1098 I C 0.173 176.303 176.117 0.023 0.000 1.019 1098 I CA -0.232 61.090 61.300 0.036 0.000 1.302 1098 I CB 1.300 39.313 38.000 0.022 0.000 1.401 1098 I HN 0.608 nan 8.210 nan 0.000 0.485 1099 Q N 6.472 126.271 119.800 -0.001 0.000 2.243 1099 Q HA 0.418 4.758 4.340 0.000 0.000 0.252 1099 Q C -1.137 174.815 176.000 -0.079 0.000 0.909 1099 Q CA -0.702 55.085 55.803 -0.026 0.000 0.922 1099 Q CB 1.456 30.186 28.738 -0.014 0.000 1.215 1099 Q HN 0.474 nan 8.270 nan 0.000 0.427 1100 I N 6.151 126.675 120.570 -0.076 0.000 2.330 1100 I HA 0.344 4.514 4.170 0.000 0.000 0.289 1100 I C -2.199 173.849 176.117 -0.114 0.000 1.001 1100 I CA -2.635 58.612 61.300 -0.088 0.000 1.193 1100 I CB 0.886 38.859 38.000 -0.046 0.000 1.345 1100 I HN 0.526 nan 8.210 nan 0.000 0.461 1101 P HA 0.033 nan 4.420 nan 0.000 0.266 1101 P C 0.684 177.906 177.300 -0.131 0.000 1.193 1101 P CA 0.162 63.178 63.100 -0.140 0.000 0.770 1101 P CB 0.893 32.562 31.700 -0.051 0.000 0.836 1102 A N 2.425 125.095 122.820 -0.251 0.000 1.883 1102 A HA -0.220 4.100 4.320 0.000 0.000 0.217 1102 A C 1.704 179.301 177.584 0.022 0.000 1.186 1102 A CA 1.768 53.664 52.037 -0.235 0.000 0.624 1102 A CB -1.603 17.157 19.000 -0.400 0.000 0.822 1102 A HN 0.501 nan 8.150 nan 0.000 0.444 1103 F N -0.196 119.794 119.950 0.067 0.000 2.293 1103 F HA 0.016 4.544 4.527 0.000 0.000 0.300 1103 F C 1.626 177.547 175.800 0.201 0.000 1.086 1103 F CA 0.450 58.577 58.000 0.212 0.000 1.375 1103 F CB -0.542 38.531 39.000 0.122 0.000 1.045 1103 F HN 0.101 nan 8.300 nan 0.000 0.516 1104 L N -0.297 121.092 121.223 0.277 0.000 2.700 1104 L HA 0.092 4.432 4.340 0.000 0.000 0.234 1104 L C 1.880 178.828 176.870 0.131 0.000 1.156 1104 L CA -0.061 54.886 54.840 0.178 0.000 0.946 1104 L CB -0.861 41.267 42.059 0.115 0.000 1.216 1104 L HN 0.238 nan 8.230 nan 0.000 0.493 1105 C N -1.423 117.965 119.300 0.147 0.000 2.430 1105 C HA 0.003 4.463 4.460 0.000 0.000 0.288 1105 C C 2.148 177.197 174.990 0.098 0.000 1.448 1105 C CA -0.045 59.020 59.018 0.077 0.000 1.784 1105 C CB -0.882 26.860 27.740 0.003 0.000 1.776 1105 C HN 0.478 nan 8.230 nan 0.000 0.547 1106 R N -0.081 120.509 120.500 0.151 0.000 2.437 1106 R HA 0.154 4.494 4.340 0.000 0.000 0.257 1106 R C 0.060 176.396 176.300 0.061 0.000 0.927 1106 R CA 0.009 56.173 56.100 0.107 0.000 1.078 1106 R CB -0.024 30.362 30.300 0.143 0.000 1.161 1106 R HN 0.563 nan 8.270 nan 0.000 0.529 1107 Q N 1.354 121.191 119.800 0.062 0.000 2.381 1107 Q HA 0.084 4.424 4.340 0.000 0.000 0.243 1107 Q C 0.806 176.826 176.000 0.033 0.000 1.154 1107 Q CA 0.250 56.079 55.803 0.043 0.000 0.899 1107 Q CB 0.902 29.670 28.738 0.050 0.000 1.396 1107 Q HN 0.047 nan 8.270 nan 0.000 0.485 1108 T N 1.702 116.270 114.554 0.023 0.000 2.592 1108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 1108 T C 0.969 175.687 174.700 0.030 0.000 1.060 1108 T CA 1.880 63.992 62.100 0.019 0.000 1.167 1108 T CB 0.046 68.916 68.868 0.004 0.000 0.863 1108 T HN 0.515 nan 8.240 nan 0.000 0.431 1109 D N 0.640 121.060 120.400 0.034 0.000 2.149 1109 D HA -0.052 4.588 4.640 0.000 0.000 0.198 1109 D C 2.061 178.384 176.300 0.039 0.000 0.990 1109 D CA 0.641 54.666 54.000 0.042 0.000 0.839 1109 D CB -0.378 40.451 40.800 0.048 0.000 0.948 1109 D HN 0.198 nan 8.370 nan 0.000 0.460 1110 L N 0.600 121.842 121.223 0.031 0.000 2.056 1110 L HA -0.081 4.259 4.340 0.000 0.000 0.207 1110 L C 2.311 179.188 176.870 0.013 0.000 1.078 1110 L CA 1.154 56.002 54.840 0.015 0.000 0.749 1110 L CB -0.414 41.651 42.059 0.009 0.000 0.901 1110 L HN -0.020 nan 8.230 nan 0.000 0.433 1111 L N -1.630 119.606 121.223 0.022 0.000 2.017 1111 L HA -0.246 4.094 4.340 0.000 0.000 0.208 1111 L C 2.431 179.323 176.870 0.036 0.000 1.073 1111 L CA 0.783 55.638 54.840 0.025 0.000 0.745 1111 L CB -0.698 41.377 42.059 0.028 0.000 0.894 1111 L HN 0.259 nan 8.230 nan 0.000 0.432 1112 L N -0.018 121.234 121.223 0.048 0.000 2.042 1112 L HA -0.183 4.157 4.340 0.000 0.000 0.210 1112 L C 2.761 179.659 176.870 0.047 0.000 1.076 1112 L CA 2.094 56.972 54.840 0.063 0.000 0.749 1112 L CB -1.346 40.761 42.059 0.079 0.000 0.893 1112 L HN 0.199 nan 8.230 nan 0.000 0.432 1113 A N -1.043 121.799 122.820 0.038 0.000 1.930 1113 A HA -0.099 4.221 4.320 0.000 0.000 0.217 1113 A C 2.476 180.071 177.584 0.019 0.000 1.175 1113 A CA 1.669 53.724 52.037 0.030 0.000 0.627 1113 A CB -0.768 18.248 19.000 0.026 0.000 0.815 1113 A HN 0.399 nan 8.150 nan 0.000 0.443 1114 A N -0.058 122.769 122.820 0.012 0.000 1.873 1114 A HA 0.196 4.516 4.320 0.000 0.000 0.215 1114 A C 2.522 180.118 177.584 0.019 0.000 1.186 1114 A CA 1.997 54.039 52.037 0.009 0.000 0.616 1114 A CB -1.088 17.915 19.000 0.004 0.000 0.823 1114 A HN 1.054 nan 8.150 nan 0.000 0.442 1115 A N 0.045 122.880 122.820 0.025 0.000 1.940 1115 A HA -0.208 4.112 4.320 0.000 0.000 0.219 1115 A C 2.089 179.684 177.584 0.018 0.000 1.176 1115 A CA 2.199 54.251 52.037 0.025 0.000 0.631 1115 A CB -0.488 18.532 19.000 0.033 0.000 0.814 1115 A HN 0.576 nan 8.150 nan 0.000 0.446 1116 K N 0.068 120.480 120.400 0.020 0.000 2.280 1116 K HA -0.139 4.181 4.320 0.000 0.000 0.202 1116 K C 1.840 178.448 176.600 0.014 0.000 1.047 1116 K CA 1.877 58.173 56.287 0.015 0.000 0.942 1116 K CB -0.392 32.121 32.500 0.022 0.000 0.739 1116 K HN 0.619 nan 8.250 nan 0.000 0.457 1117 T N -3.556 111.007 114.554 0.016 0.000 2.995 1117 T HA 0.075 4.426 4.350 0.000 0.000 0.269 1117 T C 1.566 176.275 174.700 0.015 0.000 1.091 1117 T CA 0.923 63.033 62.100 0.016 0.000 1.128 1117 T CB -0.231 68.648 68.868 0.017 0.000 0.891 1117 T HN 0.417 nan 8.240 nan 0.000 0.492 1118 G N 1.186 109.994 108.800 0.014 0.000 2.195 1118 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 1118 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 1118 G C 0.307 175.219 174.900 0.021 0.000 0.984 1118 G CA -0.135 44.972 45.100 0.013 0.000 0.633 1118 G HN 0.620 nan 8.290 nan 0.000 0.525 1119 R N 0.697 121.214 120.500 0.027 0.000 2.583 1119 R HA 0.732 5.072 4.340 0.000 0.000 0.268 1119 R C 0.873 177.204 176.300 0.051 0.000 1.101 1119 R CA 0.191 56.315 56.100 0.040 0.000 1.180 1119 R CB 0.257 30.582 30.300 0.042 0.000 1.128 1119 R HN 0.678 nan 8.270 nan 0.000 0.568 1120 A N 0.829 123.695 122.820 0.078 0.000 2.425 1120 A HA 0.375 4.695 4.320 0.000 0.000 0.242 1120 A C -0.275 177.383 177.584 0.123 0.000 1.077 1120 A CA -0.288 51.817 52.037 0.113 0.000 0.781 1120 A CB 0.500 19.628 19.000 0.213 0.000 1.020 1120 A HN 0.334 nan 8.150 nan 0.000 0.494 1121 V N 2.511 122.504 119.914 0.132 0.000 2.531 1121 V HA 0.363 4.483 4.120 0.000 0.000 0.301 1121 V C -0.507 175.700 176.094 0.189 0.000 1.034 1121 V CA -0.813 61.557 62.300 0.117 0.000 0.865 1121 V CB 1.761 33.621 31.823 0.061 0.000 0.995 1121 V HN 0.930 nan 8.190 nan 0.000 0.424 1122 N N 3.827 122.619 118.700 0.152 0.000 2.443 1122 N HA 0.482 5.223 4.740 0.000 0.000 0.269 1122 N C -1.152 174.383 175.510 0.041 0.000 0.985 1122 N CA -0.267 52.871 53.050 0.147 0.000 0.921 1122 N CB 1.862 40.389 38.487 0.067 0.000 1.195 1122 N HN 0.376 nan 8.380 nan 0.000 0.492 1123 V N 4.267 124.201 119.914 0.033 0.000 2.370 1123 V HA 0.339 4.459 4.120 0.000 0.000 0.279 1123 V C 0.278 176.324 176.094 -0.080 0.000 1.029 1123 V CA -0.839 61.447 62.300 -0.025 0.000 0.870 1123 V CB 1.053 32.872 31.823 -0.008 0.000 0.984 1123 V HN 0.475 nan 8.190 nan 0.000 0.451 1124 K N 3.941 124.254 120.400 -0.145 0.000 2.339 1124 K HA 0.180 4.500 4.320 0.000 0.000 0.286 1124 K C 0.081 176.556 176.600 -0.208 0.000 1.050 1124 K CA -0.193 55.957 56.287 -0.228 0.000 0.956 1124 K CB 0.752 33.060 32.500 -0.319 0.000 0.990 1124 K HN 0.629 nan 8.250 nan 0.000 0.475 1125 K N 1.677 121.949 120.400 -0.214 0.000 2.383 1125 K HA 0.102 4.422 4.320 0.000 0.000 0.286 1125 K C 0.306 176.701 176.600 -0.342 0.000 1.051 1125 K CA -0.144 56.002 56.287 -0.235 0.000 0.974 1125 K CB 0.445 32.825 32.500 -0.199 0.000 0.968 1125 K HN 0.688 nan 8.250 nan 0.000 0.475 1126 G N 3.102 111.605 108.800 -0.494 0.000 2.484 1126 G HA2 -0.081 3.879 3.960 0.000 0.000 0.235 1126 G HA3 -0.081 3.879 3.960 0.000 0.000 0.235 1126 G C 0.169 174.625 174.900 -0.741 0.000 1.282 1126 G CA -0.425 44.174 45.100 -0.835 0.000 0.857 1126 G HN 0.812 nan 8.290 nan 0.000 0.571 1127 Q N 0.544 120.080 119.800 -0.440 0.000 2.364 1127 Q HA -0.050 4.290 4.340 0.000 0.000 0.209 1127 Q C 1.663 177.600 176.000 -0.105 0.000 0.977 1127 Q CA 1.400 57.106 55.803 -0.161 0.000 0.885 1127 Q CB -0.188 28.596 28.738 0.076 0.000 0.941 1127 Q HN 0.825 nan 8.270 nan 0.000 0.464 1128 F N -2.816 117.150 119.950 0.027 0.000 2.721 1128 F HA 0.347 4.874 4.527 0.000 0.000 0.301 1128 F C 0.290 176.072 175.800 -0.030 0.000 1.096 1128 F CA -0.861 57.143 58.000 0.007 0.000 1.308 1128 F CB 0.109 39.120 39.000 0.018 0.000 1.086 1128 F HN -0.113 nan 8.300 nan 0.000 0.587 1129 L N 1.996 123.001 121.223 -0.363 0.000 2.307 1129 L HA 0.748 5.088 4.340 0.000 0.000 0.282 1129 L C 0.182 176.894 176.870 -0.264 0.000 1.051 1129 L CA -1.008 53.694 54.840 -0.230 0.000 0.804 1129 L CB 1.087 42.939 42.059 -0.345 0.000 1.197 1129 L HN 0.191 nan 8.230 nan 0.000 0.431 1130 A N 5.959 128.593 122.820 -0.310 0.000 2.340 1130 A HA 0.531 4.851 4.320 0.000 0.000 0.268 1130 A C -1.824 175.346 177.584 -0.690 0.000 1.100 1130 A CA -1.115 50.535 52.037 -0.645 0.000 0.803 1130 A CB -0.066 18.389 19.000 -0.908 0.000 1.043 1130 A HN 0.759 nan 8.150 nan 0.000 0.488 1131 P HA -0.193 nan 4.420 nan 0.000 0.216 1131 P C 0.942 178.231 177.300 -0.018 0.000 1.153 1131 P CA 2.162 65.064 63.100 -0.329 0.000 0.858 1131 P CB -0.133 31.413 31.700 -0.256 0.000 0.789 1132 W N -0.680 120.752 121.300 0.220 0.000 2.595 1132 W HA 0.054 4.714 4.660 0.000 0.000 0.257 1132 W C 0.936 177.513 176.519 0.095 0.000 1.267 1132 W CA 0.499 58.024 57.345 0.300 0.000 1.300 1132 W CB -1.687 27.899 29.460 0.210 0.000 1.120 1132 W HN -0.109 nan 8.180 nan 0.000 0.618 1133 D N 0.868 121.272 120.400 0.006 0.000 2.349 1133 D HA -0.091 4.550 4.640 0.000 0.000 0.224 1133 D C 2.029 178.285 176.300 -0.073 0.000 1.029 1133 D CA 1.714 55.709 54.000 -0.008 0.000 0.879 1133 D CB -0.172 40.613 40.800 -0.026 0.000 0.906 1133 D HN 0.370 nan 8.370 nan 0.000 0.528 1134 T N -1.805 112.727 114.554 -0.036 0.000 3.055 1134 T HA -0.052 4.298 4.350 0.000 0.000 0.265 1134 T C 1.757 176.280 174.700 -0.295 0.000 1.111 1134 T CA 0.440 62.520 62.100 -0.032 0.000 1.118 1134 T CB 0.215 69.189 68.868 0.177 0.000 0.909 1134 T HN 0.035 nan 8.240 nan 0.000 0.501 1135 K N 1.379 121.322 120.400 -0.762 0.000 2.063 1135 K HA -0.150 4.170 4.320 0.000 0.000 0.208 1135 K C 2.014 178.254 176.600 -0.600 0.000 1.048 1135 K CA 1.554 57.001 56.287 -1.401 0.000 0.928 1135 K CB -0.218 31.271 32.500 -1.685 0.000 0.713 1135 K HN 0.227 nan 8.250 nan 0.000 0.442 1136 N N 0.431 118.916 118.700 -0.358 0.000 2.309 1136 N HA -0.114 4.626 4.740 0.000 0.000 0.182 1136 N C 1.714 177.141 175.510 -0.138 0.000 1.018 1136 N CA 0.914 53.844 53.050 -0.200 0.000 0.876 1136 N CB -0.059 38.351 38.487 -0.129 0.000 0.972 1136 N HN 0.042 nan 8.380 nan 0.000 0.434 1137 V N 0.537 120.375 119.914 -0.128 0.000 2.358 1137 V HA -0.135 3.985 4.120 0.000 0.000 0.246 1137 V C 2.399 178.463 176.094 -0.049 0.000 1.047 1137 V CA 1.023 63.286 62.300 -0.062 0.000 1.035 1137 V CB -0.408 31.393 31.823 -0.037 0.000 0.658 1137 V HN 0.041 nan 8.190 nan 0.000 0.452 1138 V N -0.025 119.840 119.914 -0.081 0.000 2.407 1138 V HA -0.284 3.836 4.120 0.000 0.000 0.248 1138 V C 2.441 178.521 176.094 -0.022 0.000 1.055 1138 V CA 2.253 64.535 62.300 -0.029 0.000 1.049 1138 V CB -0.566 31.251 31.823 -0.009 0.000 0.662 1138 V HN 0.660 nan 8.190 nan 0.000 0.455 1139 E N 0.355 120.516 120.200 -0.066 0.000 2.058 1139 E HA -0.278 4.072 4.350 0.000 0.000 0.194 1139 E C 2.283 178.904 176.600 0.034 0.000 0.997 1139 E CA 1.586 57.971 56.400 -0.024 0.000 0.801 1139 E CB -0.046 29.611 29.700 -0.071 0.000 0.746 1139 E HN 0.585 nan 8.360 nan 0.000 0.450 1140 K N 0.180 120.584 120.400 0.008 0.000 2.032 1140 K HA -0.158 4.162 4.320 0.000 0.000 0.209 1140 K C 2.340 179.003 176.600 0.106 0.000 1.048 1140 K CA 1.425 57.739 56.287 0.045 0.000 0.927 1140 K CB -0.210 32.296 32.500 0.010 0.000 0.712 1140 K HN 0.201 nan 8.250 nan 0.000 0.441 1141 L N 1.185 122.446 121.223 0.063 0.000 2.046 1141 L HA -0.226 4.114 4.340 0.000 0.000 0.208 1141 L C 2.425 179.335 176.870 0.067 0.000 1.077 1141 L CA 1.447 56.323 54.840 0.060 0.000 0.747 1141 L CB -0.368 41.712 42.059 0.036 0.000 0.896 1141 L HN 0.167 nan 8.230 nan 0.000 0.432 1142 K N -0.587 119.854 120.400 0.069 0.000 2.026 1142 K HA -0.221 4.099 4.320 0.000 0.000 0.208 1142 K C 2.102 178.747 176.600 0.074 0.000 1.048 1142 K CA 1.645 57.967 56.287 0.058 0.000 0.929 1142 K CB -0.324 32.210 32.500 0.057 0.000 0.713 1142 K HN 0.084 nan 8.250 nan 0.000 0.439 1143 F N 1.217 121.161 119.950 -0.010 0.000 2.161 1143 F HA -0.137 4.390 4.527 0.000 0.000 0.300 1143 F C 1.917 177.715 175.800 -0.003 0.000 1.089 1143 F CA 1.748 59.744 58.000 -0.007 0.000 1.282 1143 F CB -0.385 38.609 39.000 -0.009 0.000 1.010 1143 F HN 0.011 nan 8.300 nan 0.000 0.485 1144 G N -1.366 107.512 108.800 0.131 0.000 2.848 1144 G HA2 0.269 4.229 3.960 0.000 0.000 0.208 1144 G HA3 0.269 4.229 3.960 0.000 0.000 0.208 1144 G C 1.364 176.250 174.900 -0.023 0.000 1.152 1144 G CA 0.449 45.581 45.100 0.053 0.000 0.789 1144 G HN 0.950 nan 8.290 nan 0.000 0.531 1145 G N -1.399 107.375 108.800 -0.044 0.000 2.195 1145 G HA2 0.121 4.081 3.960 0.000 0.000 0.224 1145 G HA3 0.121 4.081 3.960 0.000 0.000 0.224 1145 G C 0.571 175.460 174.900 -0.018 0.000 0.990 1145 G CA 0.150 45.224 45.100 -0.045 0.000 0.639 1145 G HN 1.313 nan 8.290 nan 0.000 0.514 1146 A N 0.147 122.967 122.820 -0.001 0.000 2.477 1146 A HA 0.674 4.994 4.320 0.000 0.000 0.246 1146 A C 1.118 178.697 177.584 -0.009 0.000 1.078 1146 A CA 1.283 53.321 52.037 0.002 0.000 0.770 1146 A CB 0.369 19.376 19.000 0.012 0.000 1.011 1146 A HN 0.406 nan 8.150 nan 0.000 0.494 1147 K N 0.649 121.039 120.400 -0.016 0.000 2.387 1147 K HA 0.091 4.411 4.320 0.000 0.000 0.197 1147 K C 0.336 176.901 176.600 -0.057 0.000 1.127 1147 K CA 0.322 56.593 56.287 -0.027 0.000 0.950 1147 K CB 0.528 33.016 32.500 -0.019 0.000 1.017 1147 K HN 0.815 nan 8.250 nan 0.000 0.519 1148 E N 2.124 122.284 120.200 -0.066 0.000 2.035 1148 E HA 0.264 4.614 4.350 0.000 0.000 0.271 1148 E C -1.202 175.273 176.600 -0.208 0.000 0.953 1148 E CA -0.221 56.087 56.400 -0.154 0.000 0.777 1148 E CB 0.479 30.133 29.700 -0.077 0.000 1.104 1148 E HN 0.088 nan 8.360 nan 0.000 0.408 1149 I N 4.506 124.893 120.570 -0.306 0.000 2.474 1149 I HA 0.352 4.522 4.170 0.000 0.000 0.294 1149 I C -1.037 174.863 176.117 -0.362 0.000 1.005 1149 I CA -0.919 60.252 61.300 -0.215 0.000 1.113 1149 I CB 1.220 39.179 38.000 -0.069 0.000 1.289 1149 I HN 0.487 nan 8.210 nan 0.000 0.436 1150 Y N 5.413 125.722 120.300 0.017 0.000 2.499 1150 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 1150 Y C -0.518 175.384 175.900 0.004 0.000 0.987 1150 Y CA -0.845 57.258 58.100 0.005 0.000 1.044 1150 Y CB 1.899 40.352 38.460 -0.012 0.000 1.245 1150 Y HN 0.263 nan 8.280 nan 0.000 0.461 1151 L N 2.401 123.723 121.223 0.165 0.000 2.341 1151 L HA 0.611 4.951 4.340 0.000 0.000 0.278 1151 L C -0.707 176.183 176.870 0.033 0.000 1.005 1151 L CA -0.559 54.330 54.840 0.082 0.000 0.818 1151 L CB 2.143 44.261 42.059 0.097 0.000 1.259 1151 L HN 0.659 nan 8.230 nan 0.000 0.418 1152 T N 1.171 115.700 114.554 -0.042 0.000 2.779 1152 T HA 0.244 4.594 4.350 0.000 0.000 0.280 1152 T C -0.412 174.199 174.700 -0.147 0.000 0.987 1152 T CA -0.470 61.566 62.100 -0.106 0.000 0.966 1152 T CB 1.656 70.400 68.868 -0.207 0.000 0.933 1152 T HN 0.402 nan 8.240 nan 0.000 0.442 1153 E N 2.634 122.770 120.200 -0.107 0.000 2.223 1153 E HA 0.324 4.674 4.350 0.000 0.000 0.282 1153 E C 0.375 176.856 176.600 -0.198 0.000 1.046 1153 E CA -0.578 55.755 56.400 -0.112 0.000 0.857 1153 E CB 0.439 30.137 29.700 -0.003 0.000 1.055 1153 E HN 0.615 nan 8.360 nan 0.000 0.409 1154 R N 3.084 123.449 120.500 -0.224 0.000 2.599 1154 R HA 0.497 4.837 4.340 0.000 0.000 0.451 1154 R C 0.146 176.343 176.300 -0.171 0.000 0.988 1154 R CA -0.189 55.761 56.100 -0.249 0.000 1.085 1154 R CB 0.019 30.120 30.300 -0.332 0.000 1.452 1154 R HN 0.672 nan 8.270 nan 0.000 0.596 1155 G N -0.017 108.692 108.800 -0.151 0.000 2.707 1155 G HA2 -0.031 3.929 3.960 0.000 0.000 0.686 1155 G HA3 -0.031 3.929 3.960 0.000 0.000 0.686 1155 G C -0.877 173.950 174.900 -0.123 0.000 1.315 1155 G CA -0.412 44.614 45.100 -0.123 0.000 0.832 1155 G HN 0.242 nan 8.290 nan 0.000 0.573 1156 T N 0.752 115.252 114.554 -0.089 0.000 2.912 1156 T HA 0.626 4.976 4.350 0.000 0.000 0.299 1156 T C 0.348 175.069 174.700 0.035 0.000 1.052 1156 T CA 0.029 62.095 62.100 -0.057 0.000 0.996 1156 T CB 1.687 70.505 68.868 -0.084 0.000 1.070 1156 T HN 0.930 nan 8.240 nan 0.000 0.465 1157 T N 3.117 117.713 114.554 0.070 0.000 2.822 1157 T HA 0.123 4.473 4.350 0.000 0.000 0.288 1157 T C -0.718 174.092 174.700 0.184 0.000 0.991 1157 T CA 0.615 62.789 62.100 0.124 0.000 1.176 1157 T CB -0.475 68.466 68.868 0.122 0.000 0.951 1157 T HN 0.408 nan 8.240 nan 0.000 0.526 1158 F N 3.988 123.929 119.950 -0.014 0.000 2.676 1158 F HA 0.522 5.049 4.527 0.000 0.000 0.371 1158 F C 0.700 176.467 175.800 -0.055 0.000 1.141 1158 F CA 0.051 58.029 58.000 -0.036 0.000 1.133 1158 F CB -0.008 38.973 39.000 -0.030 0.000 1.376 1158 F HN 0.933 nan 8.300 nan 0.000 0.491 1159 G N 2.971 111.559 108.800 -0.353 0.000 2.645 1159 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 1159 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 1159 G C -1.291 173.451 174.900 -0.263 0.000 1.331 1159 G CA -0.365 44.463 45.100 -0.453 0.000 0.890 1159 G HN 0.522 nan 8.290 nan 0.000 0.572 1160 Y N 1.453 121.727 120.300 -0.043 0.000 2.320 1160 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 1160 Y C 1.466 177.381 175.900 0.026 0.000 1.190 1160 Y CA -0.482 57.618 58.100 -0.000 0.000 1.215 1160 Y CB 0.916 39.372 38.460 -0.006 0.000 1.221 1160 Y HN 0.650 nan 8.280 nan 0.000 0.486 1161 N N 1.901 120.737 118.700 0.227 0.000 2.716 1161 N HA -0.327 4.414 4.740 0.000 0.000 0.250 1161 N C -0.809 174.784 175.510 0.137 0.000 1.033 1161 N CA 1.067 54.209 53.050 0.153 0.000 0.727 1161 N CB -1.054 37.506 38.487 0.122 0.000 0.950 1161 N HN 0.891 nan 8.380 nan 0.000 0.541 1162 N N -0.451 118.336 118.700 0.146 0.000 2.504 1162 N HA 0.511 5.251 4.740 0.000 0.000 0.268 1162 N C -1.537 174.074 175.510 0.169 0.000 1.184 1162 N CA -0.539 52.603 53.050 0.153 0.000 0.875 1162 N CB 1.514 40.110 38.487 0.181 0.000 1.630 1162 N HN -0.017 nan 8.380 nan 0.000 0.486 1163 L N 1.821 123.120 121.223 0.127 0.000 2.354 1163 L HA 0.726 5.066 4.340 0.000 0.000 0.264 1163 L C -0.759 176.112 176.870 0.002 0.000 1.008 1163 L CA -1.011 53.878 54.840 0.081 0.000 0.819 1163 L CB 2.085 44.167 42.059 0.039 0.000 1.339 1163 L HN 0.286 nan 8.230 nan 0.000 0.420 1164 V N 2.239 122.101 119.914 -0.086 0.000 2.823 1164 V HA 0.565 4.685 4.120 0.000 0.000 0.312 1164 V C -0.900 175.071 176.094 -0.205 0.000 1.072 1164 V CA -0.510 61.645 62.300 -0.242 0.000 0.937 1164 V CB 2.602 34.078 31.823 -0.578 0.000 1.013 1164 V HN 0.404 nan 8.190 nan 0.000 0.430 1165 V N 5.028 124.810 119.914 -0.219 0.000 2.333 1165 V HA 0.377 4.497 4.120 0.000 0.000 0.274 1165 V C -0.290 175.578 176.094 -0.377 0.000 1.028 1165 V CA -0.453 61.641 62.300 -0.344 0.000 0.851 1165 V CB 1.388 32.914 31.823 -0.496 0.000 1.000 1165 V HN 0.910 nan 8.190 nan 0.000 0.456 1166 D N 4.107 124.317 120.400 -0.316 0.000 2.441 1166 D HA 0.226 4.866 4.640 0.000 0.000 0.221 1166 D C 0.661 176.832 176.300 -0.214 0.000 1.156 1166 D CA -0.304 53.586 54.000 -0.184 0.000 0.896 1166 D CB 0.628 41.347 40.800 -0.135 0.000 1.028 1166 D HN 0.407 nan 8.370 nan 0.000 0.509 1167 F N 2.038 121.936 119.950 -0.087 0.000 2.641 1167 F HA 0.025 4.552 4.527 0.000 0.000 0.298 1167 F C 2.233 177.991 175.800 -0.069 0.000 1.146 1167 F CA 0.374 58.319 58.000 -0.093 0.000 1.464 1167 F CB 0.049 38.977 39.000 -0.120 0.000 1.101 1167 F HN 0.274 nan 8.300 nan 0.000 0.585 1168 R N -0.281 120.265 120.500 0.077 0.000 2.189 1168 R HA -0.117 4.223 4.340 0.000 0.000 0.223 1168 R C 2.456 178.770 176.300 0.023 0.000 1.092 1168 R CA 1.239 57.374 56.100 0.059 0.000 0.989 1168 R CB -0.484 29.863 30.300 0.077 0.000 0.876 1168 R HN 0.344 nan 8.270 nan 0.000 0.457 1169 S N 0.620 116.301 115.700 -0.032 0.000 2.402 1169 S HA -0.107 4.363 4.470 0.000 0.000 0.229 1169 S C 1.861 176.424 174.600 -0.063 0.000 1.021 1169 S CA 0.707 58.867 58.200 -0.065 0.000 0.974 1169 S CB -0.155 62.968 63.200 -0.127 0.000 0.800 1169 S HN 0.058 nan 8.310 nan 0.000 0.484 1170 L N 2.829 124.024 121.223 -0.046 0.000 1.970 1170 L HA 0.026 4.366 4.340 0.000 0.000 0.212 1170 L C -0.318 176.499 176.870 -0.088 0.000 1.071 1170 L CA 1.993 56.805 54.840 -0.047 0.000 0.751 1170 L CB -1.628 40.431 42.059 -0.000 0.000 0.889 1170 L HN 0.281 nan 8.230 nan 0.000 0.432 1171 P HA -0.144 nan 4.420 nan 0.000 0.219 1171 P C 2.049 179.250 177.300 -0.166 0.000 1.150 1171 P CA 1.559 64.596 63.100 -0.104 0.000 0.814 1171 P CB 0.079 31.745 31.700 -0.056 0.000 0.787 1172 I N -0.660 119.829 120.570 -0.136 0.000 2.179 1172 I HA -0.205 3.965 4.170 0.000 0.000 0.242 1172 I C 2.725 178.525 176.117 -0.528 0.000 1.088 1172 I CA 1.584 62.764 61.300 -0.200 0.000 1.357 1172 I CB -0.612 37.404 38.000 0.028 0.000 1.051 1172 I HN -0.149 nan 8.210 nan 0.000 0.409 1173 M N 0.015 119.395 119.600 -0.368 0.000 2.394 1173 M HA -0.138 4.342 4.480 0.000 0.000 0.264 1173 M C 2.136 178.071 176.300 -0.608 0.000 1.073 1173 M CA 1.050 56.062 55.300 -0.479 0.000 1.111 1173 M CB -0.315 32.227 32.600 -0.097 0.000 1.401 1173 M HN -0.009 nan 8.290 nan 0.000 0.448 1174 K N 1.220 121.380 120.400 -0.400 0.000 2.280 1174 K HA -0.145 4.175 4.320 0.000 0.000 0.202 1174 K C 1.667 178.054 176.600 -0.356 0.000 1.047 1174 K CA 1.508 57.624 56.287 -0.285 0.000 0.942 1174 K CB -0.221 32.166 32.500 -0.188 0.000 0.739 1174 K HN 0.407 nan 8.250 nan 0.000 0.457 1175 Q N -1.245 118.194 119.800 -0.602 0.000 2.234 1175 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 1175 Q C 0.745 176.599 176.000 -0.243 0.000 0.980 1175 Q CA 1.843 57.346 55.803 -0.499 0.000 0.869 1175 Q CB -0.123 28.173 28.738 -0.736 0.000 0.912 1175 Q HN 0.668 nan 8.270 nan 0.000 0.436 1176 W N -2.727 118.579 121.300 0.011 0.000 2.534 1176 W HA 0.698 5.358 4.660 0.000 0.000 0.339 1176 W C -0.098 176.411 176.519 -0.017 0.000 0.961 1176 W CA -0.126 57.220 57.345 0.002 0.000 1.545 1176 W CB 0.301 29.768 29.460 0.012 0.000 1.104 1176 W HN -0.098 nan 8.180 nan 0.000 0.538 1177 A N 0.731 123.601 122.820 0.084 0.000 2.586 1177 A HA 0.592 4.912 4.320 0.000 0.000 0.290 1177 A C -0.928 176.642 177.584 -0.023 0.000 1.086 1177 A CA -1.230 50.837 52.037 0.050 0.000 0.665 1177 A CB 0.957 20.035 19.000 0.130 0.000 1.279 1177 A HN 0.018 nan 8.150 nan 0.000 0.423 1178 K N 0.239 120.604 120.400 -0.057 0.000 2.295 1178 K HA 0.493 4.813 4.320 0.000 0.000 0.270 1178 K C -0.843 175.813 176.600 0.094 0.000 1.011 1178 K CA -0.164 56.125 56.287 0.004 0.000 0.953 1178 K CB 1.076 33.567 32.500 -0.015 0.000 0.956 1178 K HN 0.365 nan 8.250 nan 0.000 0.477 1179 V N 4.503 124.460 119.914 0.073 0.000 2.495 1179 V HA 0.346 4.466 4.120 0.000 0.000 0.298 1179 V C -0.261 175.869 176.094 0.060 0.000 1.031 1179 V CA -0.902 61.433 62.300 0.059 0.000 0.871 1179 V CB 1.449 33.273 31.823 0.001 0.000 0.988 1179 V HN 0.574 nan 8.190 nan 0.000 0.432 1180 I N 4.168 124.769 120.570 0.052 0.000 2.474 1180 I HA 0.377 4.547 4.170 0.000 0.000 0.294 1180 I C -0.826 175.338 176.117 0.078 0.000 1.005 1180 I CA -0.837 60.477 61.300 0.023 0.000 1.113 1180 I CB 1.750 39.727 38.000 -0.039 0.000 1.289 1180 I HN 0.673 nan 8.210 nan 0.000 0.436 1181 Y N 5.028 125.338 120.300 0.017 0.000 2.353 1181 Y HA 0.301 4.851 4.550 0.000 0.000 0.340 1181 Y C 0.029 175.965 175.900 0.060 0.000 0.972 1181 Y CA -0.917 57.201 58.100 0.030 0.000 1.157 1181 Y CB 0.715 39.239 38.460 0.107 0.000 1.157 1181 Y HN 0.491 nan 8.280 nan 0.000 0.495 1182 D N 5.307 125.318 120.400 -0.647 0.000 2.422 1182 D HA 0.219 4.859 4.640 0.000 0.000 0.227 1182 D C 0.641 176.467 176.300 -0.791 0.000 1.190 1182 D CA 0.330 54.014 54.000 -0.528 0.000 0.905 1182 D CB 1.082 41.548 40.800 -0.556 0.000 1.034 1182 D HN 0.793 nan 8.370 nan 0.000 0.507 1183 A N 2.947 125.440 122.820 -0.545 0.000 2.119 1183 A HA -0.097 4.223 4.320 0.000 0.000 0.217 1183 A C 1.980 179.529 177.584 -0.059 0.000 1.153 1183 A CA 1.679 53.543 52.037 -0.288 0.000 0.692 1183 A CB -0.288 18.772 19.000 0.100 0.000 0.799 1183 A HN 0.614 nan 8.150 nan 0.000 0.458 1184 T N -3.275 111.254 114.554 -0.042 0.000 2.837 1184 T HA -0.045 4.305 4.350 0.000 0.000 0.248 1184 T C 1.723 176.326 174.700 -0.162 0.000 1.033 1184 T CA 1.329 63.379 62.100 -0.083 0.000 1.150 1184 T CB -0.666 68.129 68.868 -0.121 0.000 0.865 1184 T HN 0.516 nan 8.240 nan 0.000 0.425 1185 H N 1.267 120.288 119.070 -0.082 0.000 2.491 1185 H HA 0.262 4.819 4.556 0.000 0.000 0.290 1185 H C 2.555 177.820 175.328 -0.104 0.000 1.050 1185 H CA 1.216 57.199 56.048 -0.109 0.000 1.309 1185 H CB -0.190 29.452 29.762 -0.200 0.000 1.392 1185 H HN 0.328 nan 8.280 nan 0.000 0.554 1186 S N 0.092 115.772 115.700 -0.034 0.000 2.447 1186 S HA -0.093 4.377 4.470 0.000 0.000 0.233 1186 S C 1.906 176.531 174.600 0.043 0.000 1.006 1186 S CA 1.145 59.332 58.200 -0.022 0.000 0.957 1186 S CB -0.061 63.120 63.200 -0.031 0.000 0.773 1186 S HN 0.465 nan 8.310 nan 0.000 0.507 1187 V N 0.371 120.326 119.914 0.068 0.000 3.542 1187 V HA 0.251 4.371 4.120 0.000 0.000 0.296 1187 V C 0.448 176.601 176.094 0.098 0.000 1.364 1187 V CA -0.518 61.853 62.300 0.119 0.000 1.118 1187 V CB -0.912 31.028 31.823 0.196 0.000 0.972 1187 V HN 0.483 nan 8.190 nan 0.000 0.430 1188 Q N 1.400 121.235 119.800 0.058 0.000 2.312 1188 Q HA 0.557 4.897 4.340 0.000 0.000 0.236 1188 Q C -0.932 175.113 176.000 0.075 0.000 0.965 1188 Q CA -0.628 55.207 55.803 0.054 0.000 0.894 1188 Q CB 1.609 30.369 28.738 0.036 0.000 1.225 1188 Q HN 0.549 nan 8.270 nan 0.000 0.478 1189 L N 3.013 124.283 121.223 0.078 0.000 2.324 1189 L HA 0.416 4.756 4.340 0.000 0.000 0.274 1189 L C -2.277 174.647 176.870 0.090 0.000 1.012 1189 L CA -2.421 52.473 54.840 0.090 0.000 0.859 1189 L CB 1.413 43.526 42.059 0.090 0.000 1.224 1189 L HN 0.535 nan 8.230 nan 0.000 0.429 1190 P HA -0.066 nan 4.420 nan 0.000 0.260 1190 P C 0.994 178.354 177.300 0.102 0.000 1.172 1190 P CA 0.718 63.889 63.100 0.117 0.000 0.760 1190 P CB 0.582 32.370 31.700 0.147 0.000 0.773 1191 G N 3.482 112.336 108.800 0.091 0.000 2.337 1191 G HA2 -0.318 3.642 3.960 0.000 0.000 0.290 1191 G HA3 -0.318 3.642 3.960 0.000 0.000 0.290 1191 G C 1.309 176.242 174.900 0.056 0.000 1.003 1191 G CA 0.447 45.587 45.100 0.068 0.000 0.825 1191 G HN 0.714 nan 8.290 nan 0.000 0.509 1192 G N -0.643 108.194 108.800 0.062 0.000 2.422 1192 G HA2 0.094 4.054 3.960 0.000 0.000 0.218 1192 G HA3 0.094 4.054 3.960 0.000 0.000 0.218 1192 G C 1.006 175.930 174.900 0.042 0.000 1.146 1192 G CA 0.970 46.103 45.100 0.056 0.000 0.769 1192 G HN 0.590 nan 8.290 nan 0.000 0.547 1193 L N 1.237 122.482 121.223 0.036 0.000 3.064 1193 L HA 0.461 4.801 4.340 0.000 0.000 0.233 1193 L C 1.587 178.469 176.870 0.020 0.000 1.333 1193 L CA 0.354 55.210 54.840 0.026 0.000 1.140 1193 L CB 0.032 42.104 42.059 0.022 0.000 1.519 1193 L HN 0.391 nan 8.230 nan 0.000 0.493 1194 G N 0.620 109.431 108.800 0.019 0.000 4.610 1194 G HA2 -0.387 3.573 3.960 0.000 0.000 0.323 1194 G HA3 -0.387 3.573 3.960 0.000 0.000 0.323 1194 G C 0.738 175.650 174.900 0.019 0.000 1.377 1194 G CA 0.463 45.570 45.100 0.013 0.000 1.023 1194 G HN 0.503 nan 8.290 nan 0.000 0.755 1195 D N 1.739 122.152 120.400 0.021 0.000 2.427 1195 D HA 0.326 4.966 4.640 0.000 0.000 0.224 1195 D C 0.599 176.925 176.300 0.044 0.000 1.157 1195 D CA 0.493 54.514 54.000 0.034 0.000 0.828 1195 D CB 0.457 41.276 40.800 0.032 0.000 0.974 1195 D HN 0.618 nan 8.370 nan 0.000 0.498 1196 K N -0.415 120.010 120.400 0.042 0.000 2.556 1196 K HA 0.357 4.677 4.320 0.000 0.000 0.274 1196 K C -1.110 175.520 176.600 0.049 0.000 0.966 1196 K CA -0.716 55.599 56.287 0.047 0.000 0.865 1196 K CB 2.255 34.778 32.500 0.037 0.000 1.444 1196 K HN -0.204 nan 8.250 nan 0.000 0.433 1197 S N 0.572 116.306 115.700 0.056 0.000 2.537 1197 S HA 0.368 4.838 4.470 0.000 0.000 0.275 1197 S C 0.343 174.971 174.600 0.046 0.000 1.272 1197 S CA -0.650 57.585 58.200 0.060 0.000 1.050 1197 S CB 1.321 64.564 63.200 0.071 0.000 0.961 1197 S HN 0.711 nan 8.310 nan 0.000 0.496 1198 G N 0.950 109.781 108.800 0.051 0.000 2.504 1198 G HA2 0.699 4.659 3.960 0.000 0.000 0.257 1198 G HA3 0.699 4.659 3.960 0.000 0.000 0.257 1198 G C 0.066 174.992 174.900 0.044 0.000 1.451 1198 G CA -0.245 44.882 45.100 0.045 0.000 1.059 1198 G HN 1.072 nan 8.290 nan 0.000 0.550 1199 G N -2.046 106.786 108.800 0.053 0.000 2.402 1199 G HA2 0.433 4.393 3.960 0.000 0.000 0.301 1199 G HA3 0.433 4.393 3.960 0.000 0.000 0.301 1199 G C -1.029 173.916 174.900 0.076 0.000 1.615 1199 G CA -0.828 44.308 45.100 0.059 0.000 0.889 1199 G HN 0.512 nan 8.290 nan 0.000 0.647 1200 M N 2.123 121.797 119.600 0.123 0.000 2.065 1200 M HA 0.304 4.784 4.480 0.000 0.000 0.308 1200 M C 1.353 177.695 176.300 0.070 0.000 0.939 1200 M CA -0.698 54.679 55.300 0.128 0.000 0.890 1200 M CB 1.824 34.638 32.600 0.357 0.000 1.383 1200 M HN 0.683 nan 8.290 nan 0.000 0.381 1201 R N 2.011 122.510 120.500 -0.003 0.000 2.159 1201 R HA -0.175 4.165 4.340 0.000 0.000 0.237 1201 R C 1.857 178.125 176.300 -0.053 0.000 1.131 1201 R CA 2.223 58.317 56.100 -0.011 0.000 0.982 1201 R CB 0.141 30.427 30.300 -0.024 0.000 0.868 1201 R HN 0.763 nan 8.270 nan 0.000 0.453 1202 E N -0.677 119.397 120.200 -0.209 0.000 2.333 1202 E HA -0.197 4.153 4.350 0.000 0.000 0.198 1202 E C 0.914 177.312 176.600 -0.337 0.000 1.007 1202 E CA 1.031 57.230 56.400 -0.335 0.000 0.845 1202 E CB -0.191 29.173 29.700 -0.560 0.000 0.766 1202 E HN 0.491 nan 8.360 nan 0.000 0.507 1203 F N 0.516 120.519 119.950 0.089 0.000 2.749 1203 F HA 0.285 4.812 4.527 0.000 0.000 0.300 1203 F C 1.921 177.810 175.800 0.149 0.000 1.103 1203 F CA -0.458 57.603 58.000 0.103 0.000 1.342 1203 F CB 0.123 39.177 39.000 0.089 0.000 1.098 1203 F HN -0.091 nan 8.300 nan 0.000 0.586 1204 I N 0.132 120.867 120.570 0.275 0.000 2.091 1204 I HA -0.383 3.787 4.170 0.000 0.000 0.239 1204 I C 2.475 178.806 176.117 0.357 0.000 1.061 1204 I CA 1.915 63.377 61.300 0.270 0.000 1.317 1204 I CB -0.530 37.571 38.000 0.169 0.000 1.031 1204 I HN 0.181 nan 8.210 nan 0.000 0.401 1205 F N 2.511 122.532 119.950 0.119 0.000 2.075 1205 F HA -0.165 4.362 4.527 0.000 0.000 0.297 1205 F C -0.238 175.624 175.800 0.103 0.000 1.113 1205 F CA 1.213 59.272 58.000 0.098 0.000 1.218 1205 F CB -1.120 37.913 39.000 0.054 0.000 0.984 1205 F HN 0.013 nan 8.300 nan 0.000 0.472 1206 P HA -0.211 nan 4.420 nan 0.000 0.215 1206 P C 1.792 179.096 177.300 0.007 0.000 1.153 1206 P CA 1.665 64.736 63.100 -0.050 0.000 0.853 1206 P CB -0.318 31.408 31.700 0.043 0.000 0.788 1207 L N -1.394 119.927 121.223 0.162 0.000 2.291 1207 L HA -0.051 4.289 4.340 0.000 0.000 0.214 1207 L C 2.719 179.657 176.870 0.114 0.000 1.120 1207 L CA 0.856 55.803 54.840 0.178 0.000 0.799 1207 L CB -0.655 41.638 42.059 0.390 0.000 0.925 1207 L HN -0.100 nan 8.230 nan 0.000 0.446 1208 I N -0.250 120.485 120.570 0.274 0.000 2.315 1208 I HA -0.248 3.922 4.170 0.000 0.000 0.248 1208 I C 2.723 178.899 176.117 0.097 0.000 1.117 1208 I CA 1.090 62.576 61.300 0.309 0.000 1.404 1208 I CB -0.157 38.101 38.000 0.430 0.000 1.071 1208 I HN 0.231 nan 8.210 nan 0.000 0.419 1209 R N 0.584 121.085 120.500 0.003 0.000 2.096 1209 R HA -0.120 4.220 4.340 0.000 0.000 0.235 1209 R C 2.394 178.588 176.300 -0.177 0.000 1.127 1209 R CA 1.397 57.430 56.100 -0.111 0.000 0.968 1209 R CB -0.408 29.744 30.300 -0.247 0.000 0.861 1209 R HN 0.345 nan 8.270 nan 0.000 0.440 1210 A N 1.498 124.147 122.820 -0.285 0.000 1.873 1210 A HA -0.083 4.237 4.320 0.000 0.000 0.215 1210 A C 2.427 179.732 177.584 -0.464 0.000 1.186 1210 A CA 1.557 53.277 52.037 -0.527 0.000 0.616 1210 A CB -0.666 17.727 19.000 -1.011 0.000 0.823 1210 A HN 0.365 nan 8.150 nan 0.000 0.442 1211 A N 0.060 122.694 122.820 -0.310 0.000 1.873 1211 A HA -0.118 4.202 4.320 0.000 0.000 0.218 1211 A C 2.337 179.902 177.584 -0.030 0.000 1.193 1211 A CA 2.802 54.781 52.037 -0.097 0.000 0.629 1211 A CB -1.419 17.435 19.000 -0.243 0.000 0.826 1211 A HN 1.167 nan 8.150 nan 0.000 0.447 1212 V N -2.580 117.328 119.914 -0.009 0.000 2.515 1212 V HA 0.034 4.154 4.120 0.000 0.000 0.250 1212 V C 2.523 178.655 176.094 0.063 0.000 1.058 1212 V CA 1.668 63.978 62.300 0.017 0.000 1.064 1212 V CB -1.481 30.307 31.823 -0.058 0.000 0.675 1212 V HN 0.536 nan 8.190 nan 0.000 0.461 1213 A N 0.433 123.252 122.820 -0.002 0.000 1.930 1213 A HA -0.031 4.289 4.320 0.000 0.000 0.217 1213 A C 2.361 180.005 177.584 0.099 0.000 1.175 1213 A CA 1.988 54.054 52.037 0.049 0.000 0.627 1213 A CB -0.723 18.238 19.000 -0.066 0.000 0.815 1213 A HN 0.412 nan 8.150 nan 0.000 0.443 1214 V N -0.857 119.035 119.914 -0.037 0.000 2.307 1214 V HA 0.247 4.367 4.120 0.000 0.000 0.245 1214 V C 1.340 177.324 176.094 -0.182 0.000 1.045 1214 V CA 1.451 63.719 62.300 -0.053 0.000 1.024 1214 V CB -1.175 30.618 31.823 -0.050 0.000 0.651 1214 V HN 1.276 nan 8.190 nan 0.000 0.449 1215 G N -0.366 108.249 108.800 -0.308 0.000 3.400 1215 G HA2 0.100 4.060 3.960 0.000 0.000 0.679 1215 G HA3 0.100 4.060 3.960 0.000 0.000 0.679 1215 G C -0.773 173.920 174.900 -0.346 0.000 1.239 1215 G CA -0.659 43.960 45.100 -0.802 0.000 1.049 1215 G HN 1.049 nan 8.290 nan 0.000 0.539 1216 C N 0.387 119.610 119.300 -0.128 0.000 3.241 1216 C HA 0.841 5.301 4.460 0.000 0.000 0.312 1216 C C 0.614 175.701 174.990 0.162 0.000 1.350 1216 C CA -0.558 58.482 59.018 0.036 0.000 1.415 1216 C CB 1.888 29.705 27.740 0.128 0.000 1.770 1216 C HN 0.658 nan 8.230 nan 0.000 0.466 1217 D N 0.418 120.851 120.400 0.056 0.000 2.349 1217 D HA 0.365 5.005 4.640 0.000 0.000 0.215 1217 D C 0.808 176.830 176.300 -0.464 0.000 1.016 1217 D CA 1.332 55.316 54.000 -0.026 0.000 0.870 1217 D CB 0.792 41.608 40.800 0.027 0.000 0.917 1217 D HN 1.058 nan 8.370 nan 0.000 0.524 1218 G N 0.136 108.604 108.800 -0.553 0.000 2.451 1218 G HA2 0.418 4.378 3.960 0.000 0.000 0.292 1218 G HA3 0.418 4.378 3.960 0.000 0.000 0.292 1218 G C -1.586 173.131 174.900 -0.305 0.000 1.427 1218 G CA -0.495 44.005 45.100 -1.000 0.000 0.792 1218 G HN 0.054 nan 8.290 nan 0.000 0.498 1219 V N -2.151 117.649 119.914 -0.190 0.000 2.709 1219 V HA 0.856 4.976 4.120 0.000 0.000 0.308 1219 V C -1.202 174.926 176.094 0.057 0.000 1.062 1219 V CA -1.188 61.184 62.300 0.120 0.000 0.901 1219 V CB 1.685 33.698 31.823 0.316 0.000 1.003 1219 V HN 1.134 nan 8.190 nan 0.000 0.425 1220 F N 5.812 125.705 119.950 -0.095 0.000 2.404 1220 F HA 0.863 5.390 4.527 0.000 0.000 0.354 1220 F C -0.323 175.424 175.800 -0.089 0.000 1.122 1220 F CA -1.036 56.895 58.000 -0.115 0.000 1.080 1220 F CB 1.504 40.421 39.000 -0.138 0.000 1.131 1220 F HN 0.609 nan 8.300 nan 0.000 0.471 1221 M N 6.159 125.668 119.600 -0.151 0.000 2.213 1221 M HA 0.296 4.776 4.480 0.000 0.000 0.286 1221 M C -0.915 175.259 176.300 -0.211 0.000 1.008 1221 M CA -0.507 54.750 55.300 -0.073 0.000 0.937 1221 M CB 2.284 34.863 32.600 -0.035 0.000 1.600 1221 M HN 0.518 nan 8.290 nan 0.000 0.450 1222 E N 1.352 121.478 120.200 -0.123 0.000 2.313 1222 E HA 0.498 4.848 4.350 0.000 0.000 0.272 1222 E C -0.464 176.080 176.600 -0.093 0.000 1.038 1222 E CA -0.249 56.064 56.400 -0.144 0.000 0.863 1222 E CB 2.084 31.750 29.700 -0.058 0.000 1.060 1222 E HN 0.484 nan 8.360 nan 0.000 0.402 1223 T N 1.044 115.544 114.554 -0.091 0.000 2.864 1223 T HA 0.291 4.641 4.350 0.000 0.000 0.299 1223 T C -1.809 172.910 174.700 0.031 0.000 1.166 1223 T CA -0.598 61.480 62.100 -0.038 0.000 1.007 1223 T CB 1.431 70.258 68.868 -0.069 0.000 1.219 1223 T HN 0.480 nan 8.240 nan 0.000 0.506 1224 H N 1.779 120.815 119.070 -0.057 0.000 3.079 1224 H HA 0.323 4.879 4.556 0.000 0.000 0.356 1224 H C -2.539 172.771 175.328 -0.030 0.000 1.221 1224 H CA -1.328 54.697 56.048 -0.039 0.000 1.185 1224 H CB 2.493 32.233 29.762 -0.037 0.000 1.882 1224 H HN 0.322 nan 8.280 nan 0.000 0.543 1225 P HA -0.091 nan 4.420 nan 0.000 0.216 1225 P C -0.656 176.748 177.300 0.173 0.000 1.153 1225 P CA 1.515 64.633 63.100 0.030 0.000 0.858 1225 P CB 0.401 32.064 31.700 -0.062 0.000 0.789 1226 E N -2.226 118.233 120.200 0.432 0.000 2.914 1226 E HA 0.162 4.512 4.350 0.000 0.000 0.246 1226 E C -2.202 174.387 176.600 -0.019 0.000 1.146 1226 E CA -1.754 54.749 56.400 0.172 0.000 0.803 1226 E CB 1.123 30.888 29.700 0.107 0.000 1.409 1226 E HN 0.054 nan 8.360 nan 0.000 0.392 1227 P HA -0.333 nan 4.420 nan 0.000 0.219 1227 P C 1.246 178.427 177.300 -0.198 0.000 1.158 1227 P CA 1.654 64.667 63.100 -0.145 0.000 0.895 1227 P CB 0.161 31.829 31.700 -0.054 0.000 0.792 1228 E N 0.049 120.175 120.200 -0.123 0.000 2.265 1228 E HA -0.187 4.163 4.350 0.000 0.000 0.196 1228 E C 1.310 177.831 176.600 -0.132 0.000 0.996 1228 E CA 1.108 57.447 56.400 -0.103 0.000 0.832 1228 E CB -0.611 29.053 29.700 -0.059 0.000 0.756 1228 E HN 0.292 nan 8.360 nan 0.000 0.491 1229 K N 0.558 120.844 120.400 -0.190 0.000 2.374 1229 K HA 0.274 4.594 4.320 0.000 0.000 0.196 1229 K C 0.405 176.823 176.600 -0.303 0.000 1.023 1229 K CA 0.131 56.308 56.287 -0.182 0.000 1.103 1229 K CB 0.757 33.201 32.500 -0.093 0.000 0.848 1229 K HN 0.119 nan 8.250 nan 0.000 0.528 1230 A N 1.234 123.750 122.820 -0.507 0.000 2.531 1230 A HA 0.008 4.328 4.320 0.000 0.000 0.236 1230 A C 0.941 178.389 177.584 -0.226 0.000 1.062 1230 A CA 0.134 51.872 52.037 -0.497 0.000 0.760 1230 A CB 0.066 18.816 19.000 -0.417 0.000 0.995 1230 A HN 0.302 nan 8.150 nan 0.000 0.501 1231 L N 1.406 122.511 121.223 -0.197 0.000 2.599 1231 L HA 0.092 4.432 4.340 0.000 0.000 0.230 1231 L C 0.552 177.413 176.870 -0.014 0.000 1.141 1231 L CA 0.809 55.530 54.840 -0.199 0.000 0.877 1231 L CB -0.759 40.925 42.059 -0.625 0.000 1.009 1231 L HN 0.832 nan 8.230 nan 0.000 0.447 1232 S N -2.839 112.864 115.700 0.006 0.000 2.543 1232 S HA 0.232 4.702 4.470 0.000 0.000 0.274 1232 S C -0.463 174.150 174.600 0.021 0.000 1.149 1232 S CA -0.930 57.308 58.200 0.063 0.000 0.866 1232 S CB 1.683 64.970 63.200 0.146 0.000 1.111 1232 S HN 0.254 nan 8.310 nan 0.000 0.457 1233 D N 0.425 120.836 120.400 0.019 0.000 2.837 1233 D HA -0.250 4.390 4.640 0.000 0.000 0.230 1233 D C 1.367 177.638 176.300 -0.048 0.000 1.152 1233 D CA 0.914 54.904 54.000 -0.017 0.000 0.736 1233 D CB -1.343 39.433 40.800 -0.040 0.000 1.084 1233 D HN 0.870 nan 8.370 nan 0.000 0.429 1234 A N 0.962 123.752 122.820 -0.051 0.000 1.884 1234 A HA -0.184 4.136 4.320 0.000 0.000 0.219 1234 A C 0.200 177.746 177.584 -0.064 0.000 1.197 1234 A CA 2.103 54.092 52.037 -0.080 0.000 0.637 1234 A CB -1.224 17.731 19.000 -0.075 0.000 0.827 1234 A HN 0.358 nan 8.150 nan 0.000 0.450 1235 P HA -0.067 nan 4.420 nan 0.000 0.239 1235 P C 0.818 178.101 177.300 -0.029 0.000 1.184 1235 P CA 1.850 64.933 63.100 -0.028 0.000 0.760 1235 P CB -0.264 31.432 31.700 -0.007 0.000 0.884 1236 T N -4.869 109.656 114.554 -0.049 0.000 2.955 1236 T HA 0.414 4.764 4.350 0.000 0.000 0.251 1236 T C 1.027 175.691 174.700 -0.060 0.000 1.002 1236 T CA 0.025 62.091 62.100 -0.058 0.000 0.970 1236 T CB -0.377 68.427 68.868 -0.107 0.000 1.091 1236 T HN 0.067 nan 8.240 nan 0.000 0.495 1237 A N 2.190 124.974 122.820 -0.060 0.000 2.498 1237 A HA 0.543 4.863 4.320 0.000 0.000 0.239 1237 A C -0.063 177.507 177.584 -0.023 0.000 1.068 1237 A CA -0.358 51.656 52.037 -0.038 0.000 0.766 1237 A CB -0.194 18.795 19.000 -0.017 0.000 1.003 1237 A HN 0.411 nan 8.150 nan 0.000 0.497 1238 L N 4.235 125.446 121.223 -0.019 0.000 2.292 1238 L HA 0.432 4.773 4.340 0.000 0.000 0.284 1238 L C -2.142 174.722 176.870 -0.010 0.000 1.065 1238 L CA -2.011 52.817 54.840 -0.021 0.000 0.806 1238 L CB 0.932 42.972 42.059 -0.033 0.000 1.175 1238 L HN 0.387 nan 8.230 nan 0.000 0.431 1239 P HA -0.037 nan 4.420 nan 0.000 0.264 1239 P C 0.666 177.958 177.300 -0.013 0.000 1.193 1239 P CA -0.105 62.995 63.100 -0.001 0.000 0.763 1239 P CB 0.525 32.219 31.700 -0.011 0.000 0.810 1240 L N 4.684 125.903 121.223 -0.007 0.000 2.089 1240 L HA -0.255 4.085 4.340 0.000 0.000 0.213 1240 L C 1.979 178.832 176.870 -0.028 0.000 1.079 1240 L CA 2.483 57.308 54.840 -0.026 0.000 0.758 1240 L CB -1.269 40.769 42.059 -0.034 0.000 0.891 1240 L HN 0.392 nan 8.230 nan 0.000 0.433 1241 S N -2.354 113.332 115.700 -0.023 0.000 2.555 1241 S HA -0.138 4.332 4.470 0.000 0.000 0.230 1241 S C 1.691 176.275 174.600 -0.028 0.000 0.978 1241 S CA 0.652 58.838 58.200 -0.022 0.000 0.934 1241 S CB -0.368 62.821 63.200 -0.018 0.000 0.766 1241 S HN 0.664 nan 8.310 nan 0.000 0.533 1242 Q N -0.186 119.589 119.800 -0.041 0.000 2.408 1242 Q HA 0.264 4.604 4.340 0.000 0.000 0.205 1242 Q C 1.340 177.291 176.000 -0.082 0.000 0.919 1242 Q CA 0.010 55.771 55.803 -0.071 0.000 0.932 1242 Q CB -0.175 28.510 28.738 -0.090 0.000 1.058 1242 Q HN 0.416 nan 8.270 nan 0.000 0.517 1243 L N 1.078 122.276 121.223 -0.043 0.000 1.989 1243 L HA -0.246 4.094 4.340 0.000 0.000 0.211 1243 L C 2.239 179.124 176.870 0.025 0.000 1.071 1243 L CA 1.883 56.714 54.840 -0.016 0.000 0.749 1243 L CB -0.604 41.463 42.059 0.013 0.000 0.890 1243 L HN 0.237 nan 8.230 nan 0.000 0.431 1244 E N -0.574 119.670 120.200 0.073 0.000 2.065 1244 E HA -0.267 4.083 4.350 0.000 0.000 0.201 1244 E C 2.172 178.857 176.600 0.142 0.000 1.016 1244 E CA 1.398 57.907 56.400 0.181 0.000 0.818 1244 E CB -0.432 29.344 29.700 0.127 0.000 0.749 1244 E HN 0.541 nan 8.360 nan 0.000 0.453 1245 G N 1.081 109.899 108.800 0.029 0.000 2.422 1245 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 1245 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 1245 G C 1.519 176.360 174.900 -0.098 0.000 1.146 1245 G CA 0.755 45.846 45.100 -0.015 0.000 0.769 1245 G HN 0.184 nan 8.290 nan 0.000 0.547 1246 I N 0.962 121.399 120.570 -0.222 0.000 2.202 1246 I HA -0.075 4.095 4.170 0.000 0.000 0.242 1246 I C 2.806 178.862 176.117 -0.103 0.000 1.091 1246 I CA 0.897 62.010 61.300 -0.311 0.000 1.368 1246 I CB -0.991 36.824 38.000 -0.310 0.000 1.058 1246 I HN 0.172 nan 8.210 nan 0.000 0.410 1247 I N 0.787 121.289 120.570 -0.113 0.000 2.226 1247 I HA -0.290 3.880 4.170 0.000 0.000 0.245 1247 I C 2.600 178.514 176.117 -0.338 0.000 1.100 1247 I CA 1.296 62.441 61.300 -0.259 0.000 1.374 1247 I CB -0.326 37.424 38.000 -0.417 0.000 1.057 1247 I HN 0.198 nan 8.210 nan 0.000 0.413 1248 E N 1.621 121.735 120.200 -0.143 0.000 2.058 1248 E HA -0.230 4.120 4.350 0.000 0.000 0.194 1248 E C 2.130 178.742 176.600 0.020 0.000 0.997 1248 E CA 1.895 58.316 56.400 0.035 0.000 0.801 1248 E CB -0.242 29.588 29.700 0.217 0.000 0.746 1248 E HN 0.410 nan 8.360 nan 0.000 0.450 1249 A N 1.153 124.013 122.820 0.067 0.000 1.933 1249 A HA -0.132 4.188 4.320 0.000 0.000 0.218 1249 A C 2.406 180.019 177.584 0.049 0.000 1.175 1249 A CA 1.739 53.853 52.037 0.128 0.000 0.628 1249 A CB -1.073 18.151 19.000 0.373 0.000 0.814 1249 A HN 0.564 nan 8.150 nan 0.000 0.444 1250 I N -2.718 117.849 120.570 -0.003 0.000 2.315 1250 I HA -0.169 4.001 4.170 0.000 0.000 0.248 1250 I C 2.130 178.107 176.117 -0.234 0.000 1.117 1250 I CA 1.341 62.569 61.300 -0.119 0.000 1.404 1250 I CB -0.443 37.452 38.000 -0.176 0.000 1.071 1250 I HN 0.213 nan 8.210 nan 0.000 0.419 1251 L N 0.981 122.074 121.223 -0.215 0.000 2.056 1251 L HA -0.132 4.208 4.340 0.000 0.000 0.207 1251 L C 2.749 179.556 176.870 -0.104 0.000 1.078 1251 L CA 1.593 56.320 54.840 -0.189 0.000 0.749 1251 L CB -0.653 41.325 42.059 -0.135 0.000 0.901 1251 L HN 0.283 nan 8.230 nan 0.000 0.433 1252 E N 0.185 120.354 120.200 -0.052 0.000 2.110 1252 E HA -0.198 4.152 4.350 0.000 0.000 0.193 1252 E C 2.279 178.852 176.600 -0.047 0.000 0.988 1252 E CA 1.127 57.511 56.400 -0.027 0.000 0.804 1252 E CB -0.025 29.679 29.700 0.008 0.000 0.745 1252 E HN 0.491 nan 8.360 nan 0.000 0.458 1253 I N 0.553 121.089 120.570 -0.056 0.000 2.286 1253 I HA -0.223 3.947 4.170 0.000 0.000 0.245 1253 I C 2.720 178.795 176.117 -0.069 0.000 1.104 1253 I CA 0.751 62.018 61.300 -0.055 0.000 1.397 1253 I CB -0.186 37.782 38.000 -0.052 0.000 1.072 1253 I HN 0.015 nan 8.210 nan 0.000 0.417 1254 R N 1.013 121.447 120.500 -0.109 0.000 2.091 1254 R HA -0.262 4.078 4.340 0.000 0.000 0.238 1254 R C 2.230 178.446 176.300 -0.139 0.000 1.136 1254 R CA 1.992 58.033 56.100 -0.099 0.000 0.959 1254 R CB -0.153 30.028 30.300 -0.199 0.000 0.856 1254 R HN 0.202 nan 8.270 nan 0.000 0.437 1255 E N 0.109 120.237 120.200 -0.120 0.000 2.097 1255 E HA -0.175 4.175 4.350 0.000 0.000 0.196 1255 E C 1.735 178.248 176.600 -0.144 0.000 1.000 1255 E CA 1.648 57.980 56.400 -0.114 0.000 0.804 1255 E CB -0.342 29.316 29.700 -0.071 0.000 0.740 1255 E HN 0.226 nan 8.360 nan 0.000 0.454 1256 V N -0.452 119.392 119.914 -0.117 0.000 2.535 1256 V HA 0.108 4.229 4.120 0.000 0.000 0.246 1256 V C 1.936 177.946 176.094 -0.140 0.000 1.045 1256 V CA 1.662 63.899 62.300 -0.105 0.000 1.058 1256 V CB -0.102 31.700 31.823 -0.035 0.000 0.689 1256 V HN 0.396 nan 8.190 nan 0.000 0.461 1257 A N 0.105 122.844 122.820 -0.134 0.000 2.072 1257 A HA -0.028 4.292 4.320 0.000 0.000 0.216 1257 A C 2.416 179.638 177.584 -0.604 0.000 1.156 1257 A CA 1.395 53.363 52.037 -0.114 0.000 0.701 1257 A CB -0.618 18.414 19.000 0.053 0.000 0.816 1257 A HN 0.809 nan 8.150 nan 0.000 0.458 1258 S N 1.525 116.713 115.700 -0.853 0.000 2.419 1258 S HA -0.265 4.205 4.470 0.000 0.000 0.235 1258 S C 1.756 175.851 174.600 -0.841 0.000 1.019 1258 S CA 1.540 58.936 58.200 -1.340 0.000 0.982 1258 S CB -0.563 62.262 63.200 -0.625 0.000 0.789 1258 S HN 0.797 nan 8.310 nan 0.000 0.490 1259 K N 0.087 120.086 120.400 -0.669 0.000 2.439 1259 K HA -0.000 4.320 4.320 0.000 0.000 0.197 1259 K C 1.040 177.307 176.600 -0.556 0.000 1.041 1259 K CA 0.922 56.853 56.287 -0.593 0.000 0.970 1259 K CB -0.465 31.624 32.500 -0.685 0.000 0.773 1259 K HN 0.583 nan 8.250 nan 0.000 0.479 1260 Y N 0.088 120.275 120.300 -0.189 0.000 2.449 1260 Y HA 0.182 4.732 4.550 0.000 0.000 0.254 1260 Y C 0.057 176.006 175.900 0.081 0.000 1.140 1260 Y CA -1.125 56.945 58.100 -0.051 0.000 1.272 1260 Y CB 0.214 38.652 38.460 -0.036 0.000 1.114 1260 Y HN -0.098 nan 8.280 nan 0.000 0.525 1261 Y N 2.585 122.933 120.300 0.079 0.000 2.721 1261 Y HA -0.038 4.512 4.550 0.000 0.000 0.329 1261 Y C 0.442 176.365 175.900 0.038 0.000 1.211 1261 Y CA -0.748 57.382 58.100 0.049 0.000 1.512 1261 Y CB 0.280 38.754 38.460 0.023 0.000 1.249 1261 Y HN 0.082 nan 8.280 nan 0.000 0.549 1262 E N 1.902 122.214 120.200 0.186 0.000 2.392 1262 E HA 0.072 4.422 4.350 0.000 0.000 0.264 1262 E C -0.357 176.287 176.600 0.074 0.000 1.024 1262 E CA 0.028 56.488 56.400 0.100 0.000 0.903 1262 E CB 0.508 30.243 29.700 0.059 0.000 0.963 1262 E HN 0.386 nan 8.360 nan 0.000 0.432 1263 T N 3.559 118.146 114.554 0.054 0.000 2.780 1263 T HA 0.366 4.716 4.350 0.000 0.000 0.294 1263 T C 0.786 175.494 174.700 0.014 0.000 0.949 1263 T CA -0.595 61.528 62.100 0.037 0.000 1.074 1263 T CB -0.048 68.840 68.868 0.033 0.000 0.910 1263 T HN 0.367 nan 8.240 nan 0.000 0.501 1264 I N 0.000 120.570 120.570 -0.001 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 1264 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494