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 1pe1_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MEKFLVIAGP CAIESEELLL KVGEEIKRLS EKFKEVEFVF KSSFDKANRS DATA SEQUENCE SIHSFRGHGL EYGVKALRKV KEEFGLKITT DIHESWQAEP VAEVADIIQI DATA SEQUENCE PAFLCRQTDL LLAAAKTGRA VNVKKGQFLA PWDTKNVVEK LKFGGAKEIY DATA SEQUENCE LTERGTTFGY NNLVVDFRSL PIMKQWAKVI YDATHSVQLP GXXXXXXGGM DATA SEQUENCE REFIFPLIRA AVAVGCDGVF METHPEPEKA LSDASTQLPL SQLEGIIEAI DATA SEQUENCE LEIREVASKY YETI 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.346 176.300 0.077 0.000 1.140 1001 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1001 M CB 0.000 32.633 32.600 0.054 0.000 1.302 1002 E N 2.581 122.838 120.200 0.096 0.000 2.436 1002 E HA 0.136 4.486 4.350 0.000 0.000 0.262 1002 E C -0.577 176.101 176.600 0.130 0.000 1.063 1002 E CA -0.161 56.300 56.400 0.102 0.000 0.944 1002 E CB 0.784 30.546 29.700 0.103 0.000 0.950 1002 E HN 0.342 nan 8.360 nan 0.000 0.444 1003 K N 2.048 122.516 120.400 0.114 0.000 2.416 1003 K HA 0.046 4.367 4.320 0.000 0.000 0.283 1003 K C -0.738 175.960 176.600 0.163 0.000 1.037 1003 K CA -0.179 56.183 56.287 0.126 0.000 0.995 1003 K CB 0.245 32.801 32.500 0.093 0.000 0.938 1003 K HN 0.431 nan 8.250 nan 0.000 0.475 1004 F N 4.258 124.204 119.950 -0.006 0.000 2.429 1004 F HA 0.129 4.656 4.527 0.000 0.000 0.348 1004 F C -0.138 175.608 175.800 -0.090 0.000 1.109 1004 F CA -0.701 57.281 58.000 -0.031 0.000 1.232 1004 F CB 0.526 39.497 39.000 -0.048 0.000 1.157 1004 F HN 0.345 nan 8.300 nan 0.000 0.564 1005 L N 5.965 126.840 121.223 -0.579 0.000 2.289 1005 L HA 0.497 4.837 4.340 0.000 0.000 0.285 1005 L C -1.088 175.425 176.870 -0.595 0.000 1.049 1005 L CA -0.351 54.203 54.840 -0.476 0.000 0.804 1005 L CB 1.493 43.326 42.059 -0.376 0.000 1.195 1005 L HN 0.371 nan 8.230 nan 0.000 0.428 1006 V N 6.551 126.181 119.914 -0.474 0.000 2.376 1006 V HA 0.420 4.540 4.120 0.000 0.000 0.287 1006 V C -0.055 175.892 176.094 -0.245 0.000 1.015 1006 V CA -0.469 61.598 62.300 -0.388 0.000 0.834 1006 V CB 1.452 32.953 31.823 -0.536 0.000 1.001 1006 V HN 0.525 nan 8.190 nan 0.000 0.428 1007 I N 4.642 125.088 120.570 -0.205 0.000 2.315 1007 I HA 0.795 4.965 4.170 0.000 0.000 0.291 1007 I C 0.353 176.253 176.117 -0.362 0.000 1.006 1007 I CA -0.015 61.158 61.300 -0.212 0.000 1.265 1007 I CB 1.467 39.381 38.000 -0.143 0.000 1.387 1007 I HN 0.704 nan 8.210 nan 0.000 0.475 1008 A N 4.514 127.142 122.820 -0.320 0.000 2.606 1008 A HA 0.983 5.303 4.320 0.000 0.000 0.293 1008 A C -0.478 176.795 177.584 -0.517 0.000 1.082 1008 A CA -0.167 51.631 52.037 -0.398 0.000 0.685 1008 A CB 1.904 20.801 19.000 -0.172 0.000 1.284 1008 A HN 0.952 nan 8.150 nan 0.000 0.408 1009 G N -0.132 108.343 108.800 -0.540 0.000 2.337 1009 G HA2 0.519 4.479 3.960 0.000 0.000 0.298 1009 G HA3 0.519 4.479 3.960 0.000 0.000 0.298 1009 G C -3.570 171.078 174.900 -0.420 0.000 1.335 1009 G CA -0.189 44.486 45.100 -0.708 0.000 0.875 1009 G HN 0.752 nan 8.290 nan 0.000 0.579 1010 P HA 0.224 nan 4.420 nan 0.000 0.275 1010 P C 1.376 178.653 177.300 -0.038 0.000 1.227 1010 P CA 0.050 63.106 63.100 -0.073 0.000 0.781 1010 P CB 1.565 33.271 31.700 0.010 0.000 0.906 1011 C N 3.337 122.654 119.300 0.028 0.000 2.376 1011 C HA -0.040 4.420 4.460 0.000 0.000 0.275 1011 C C 1.233 176.290 174.990 0.112 0.000 1.200 1011 C CA 1.781 60.839 59.018 0.067 0.000 1.756 1011 C CB -1.380 26.411 27.740 0.085 0.000 2.050 1011 C HN 0.707 nan 8.230 nan 0.000 0.460 1012 A N -0.793 122.123 122.820 0.160 0.000 2.413 1012 A HA 0.705 5.025 4.320 0.000 0.000 0.307 1012 A C -0.398 177.350 177.584 0.274 0.000 1.087 1012 A CA -0.598 51.577 52.037 0.231 0.000 0.750 1012 A CB 0.535 19.745 19.000 0.350 0.000 1.296 1012 A HN 0.409 nan 8.150 nan 0.000 0.423 1013 I N 2.279 123.048 120.570 0.331 0.000 2.366 1013 I HA 0.013 4.183 4.170 0.000 0.000 0.302 1013 I C 1.013 177.413 176.117 0.472 0.000 1.194 1013 I CA 0.319 61.853 61.300 0.389 0.000 1.667 1013 I CB -0.191 38.074 38.000 0.442 0.000 1.501 1013 I HN 0.880 nan 8.210 nan 0.000 0.776 1014 E N 2.446 122.850 120.200 0.339 0.000 2.150 1014 E HA -0.107 4.243 4.350 0.000 0.000 0.193 1014 E C 0.462 177.291 176.600 0.381 0.000 0.985 1014 E CA 0.838 57.388 56.400 0.249 0.000 0.814 1014 E CB 0.236 29.970 29.700 0.058 0.000 0.752 1014 E HN 0.727 nan 8.360 nan 0.000 0.466 1015 S N -1.893 114.012 115.700 0.343 0.000 2.597 1015 S HA 0.117 4.587 4.470 0.000 0.000 0.274 1015 S C 0.147 174.927 174.600 0.300 0.000 1.132 1015 S CA -0.904 57.485 58.200 0.315 0.000 0.835 1015 S CB 1.339 64.639 63.200 0.166 0.000 1.092 1015 S HN 0.074 nan 8.310 nan 0.000 0.457 1016 E N 0.550 120.919 120.200 0.281 0.000 2.204 1016 E HA -0.163 4.187 4.350 0.000 0.000 0.194 1016 E C 1.612 178.269 176.600 0.095 0.000 0.989 1016 E CA 1.340 57.816 56.400 0.125 0.000 0.824 1016 E CB -0.064 29.635 29.700 -0.002 0.000 0.756 1016 E HN 0.738 nan 8.360 nan 0.000 0.477 1017 E N 0.421 120.680 120.200 0.098 0.000 2.047 1017 E HA -0.219 4.131 4.350 0.000 0.000 0.191 1017 E C 2.255 178.892 176.600 0.062 0.000 0.987 1017 E CA 1.031 57.471 56.400 0.066 0.000 0.799 1017 E CB -0.188 29.544 29.700 0.053 0.000 0.752 1017 E HN 0.292 nan 8.360 nan 0.000 0.449 1018 L N 0.808 122.070 121.223 0.064 0.000 2.043 1018 L HA -0.186 4.154 4.340 0.000 0.000 0.212 1018 L C 2.223 179.137 176.870 0.073 0.000 1.075 1018 L CA 1.458 56.310 54.840 0.019 0.000 0.752 1018 L CB -0.547 41.511 42.059 -0.002 0.000 0.891 1018 L HN 0.226 nan 8.230 nan 0.000 0.432 1019 L N -0.757 120.555 121.223 0.148 0.000 2.012 1019 L HA -0.214 4.126 4.340 0.000 0.000 0.210 1019 L C 2.430 179.378 176.870 0.130 0.000 1.073 1019 L CA 1.849 56.831 54.840 0.236 0.000 0.748 1019 L CB -0.756 41.424 42.059 0.202 0.000 0.891 1019 L HN 0.289 nan 8.230 nan 0.000 0.431 1020 L N -1.032 120.251 121.223 0.099 0.000 2.141 1020 L HA -0.236 4.105 4.340 0.000 0.000 0.209 1020 L C 2.545 179.482 176.870 0.111 0.000 1.094 1020 L CA 1.187 56.123 54.840 0.160 0.000 0.763 1020 L CB -0.509 41.627 42.059 0.128 0.000 0.908 1020 L HN 0.295 nan 8.230 nan 0.000 0.437 1021 K N 0.048 120.481 120.400 0.055 0.000 2.097 1021 K HA -0.121 4.199 4.320 0.000 0.000 0.205 1021 K C 1.953 178.532 176.600 -0.035 0.000 1.050 1021 K CA 1.080 57.369 56.287 0.003 0.000 0.938 1021 K CB 0.169 32.660 32.500 -0.014 0.000 0.718 1021 K HN 0.079 nan 8.250 nan 0.000 0.442 1022 V N 0.386 120.312 119.914 0.019 0.000 2.488 1022 V HA -0.086 4.034 4.120 0.000 0.000 0.246 1022 V C 2.342 178.452 176.094 0.026 0.000 1.046 1022 V CA 1.887 64.211 62.300 0.041 0.000 1.053 1022 V CB -0.497 31.398 31.823 0.120 0.000 0.679 1022 V HN 0.566 nan 8.190 nan 0.000 0.458 1023 G N -0.387 108.418 108.800 0.009 0.000 2.440 1023 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 1023 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 1023 G C 1.491 175.791 174.900 -1.000 0.000 1.154 1023 G CA 1.071 45.931 45.100 -0.400 0.000 0.767 1023 G HN 0.570 nan 8.290 nan 0.000 0.552 1024 E N 0.107 119.775 120.200 -0.887 0.000 2.058 1024 E HA -0.218 4.132 4.350 0.000 0.000 0.194 1024 E C 2.305 178.622 176.600 -0.472 0.000 0.997 1024 E CA 1.536 57.457 56.400 -0.798 0.000 0.801 1024 E CB -0.128 29.420 29.700 -0.253 0.000 0.746 1024 E HN 0.428 nan 8.360 nan 0.000 0.450 1025 E N 0.647 120.666 120.200 -0.302 0.000 2.072 1025 E HA -0.141 4.209 4.350 0.000 0.000 0.191 1025 E C 1.938 178.381 176.600 -0.261 0.000 0.985 1025 E CA 1.285 57.558 56.400 -0.212 0.000 0.801 1025 E CB -0.273 29.348 29.700 -0.131 0.000 0.750 1025 E HN 0.412 nan 8.360 nan 0.000 0.452 1026 I N 0.284 120.687 120.570 -0.279 0.000 2.286 1026 I HA -0.244 3.926 4.170 0.000 0.000 0.248 1026 I C 2.275 178.104 176.117 -0.480 0.000 1.115 1026 I CA 1.166 62.254 61.300 -0.353 0.000 1.392 1026 I CB -0.268 37.656 38.000 -0.128 0.000 1.065 1026 I HN 0.085 nan 8.210 nan 0.000 0.418 1027 K N 1.515 121.657 120.400 -0.431 0.000 2.063 1027 K HA -0.213 4.107 4.320 0.000 0.000 0.208 1027 K C 2.200 178.646 176.600 -0.257 0.000 1.048 1027 K CA 1.573 57.667 56.287 -0.322 0.000 0.928 1027 K CB -0.332 31.958 32.500 -0.351 0.000 0.713 1027 K HN 0.080 nan 8.250 nan 0.000 0.442 1028 R N 0.040 120.388 120.500 -0.253 0.000 2.091 1028 R HA -0.075 4.265 4.340 0.000 0.000 0.238 1028 R C 2.160 178.333 176.300 -0.213 0.000 1.136 1028 R CA 1.684 57.672 56.100 -0.186 0.000 0.959 1028 R CB -0.279 29.927 30.300 -0.157 0.000 0.856 1028 R HN 0.254 nan 8.270 nan 0.000 0.437 1029 L N 0.462 121.514 121.223 -0.284 0.000 2.156 1029 L HA -0.099 4.241 4.340 0.000 0.000 0.208 1029 L C 2.559 179.298 176.870 -0.219 0.000 1.095 1029 L CA 1.300 56.004 54.840 -0.227 0.000 0.770 1029 L CB -0.429 41.529 42.059 -0.169 0.000 0.914 1029 L HN 0.350 nan 8.230 nan 0.000 0.439 1030 S N -0.899 114.525 115.700 -0.459 0.000 2.423 1030 S HA -0.130 4.340 4.470 0.000 0.000 0.231 1030 S C 1.712 176.350 174.600 0.064 0.000 1.014 1030 S CA 0.693 58.838 58.200 -0.091 0.000 0.965 1030 S CB -0.167 63.001 63.200 -0.053 0.000 0.785 1030 S HN 0.376 nan 8.310 nan 0.000 0.495 1031 E N 1.537 121.710 120.200 -0.044 0.000 2.158 1031 E HA 0.027 4.377 4.350 0.000 0.000 0.191 1031 E C 1.920 178.487 176.600 -0.055 0.000 0.982 1031 E CA 0.728 57.112 56.400 -0.027 0.000 0.823 1031 E CB -0.198 29.471 29.700 -0.051 0.000 0.766 1031 E HN 0.713 nan 8.360 nan 0.000 0.468 1032 K N -0.018 120.293 120.400 -0.149 0.000 2.021 1032 K HA 0.002 4.323 4.320 0.000 0.000 0.205 1032 K C 0.284 176.732 176.600 -0.253 0.000 1.047 1032 K CA 0.474 56.578 56.287 -0.306 0.000 0.943 1032 K CB 0.064 32.186 32.500 -0.631 0.000 0.725 1032 K HN -0.055 nan 8.250 nan 0.000 0.439 1033 F N 2.271 122.312 119.950 0.153 0.000 2.541 1033 F HA 0.223 4.750 4.527 0.000 0.000 0.351 1033 F C 0.849 176.774 175.800 0.209 0.000 1.209 1033 F CA -0.462 57.656 58.000 0.198 0.000 1.277 1033 F CB 0.807 39.989 39.000 0.303 0.000 1.632 1033 F HN -0.073 nan 8.300 nan 0.000 0.619 1034 K N 1.021 121.568 120.400 0.244 0.000 2.439 1034 K HA -0.114 4.206 4.320 0.000 0.000 0.197 1034 K C 1.703 178.410 176.600 0.178 0.000 1.041 1034 K CA 0.726 57.127 56.287 0.190 0.000 0.970 1034 K CB 0.071 32.639 32.500 0.114 0.000 0.773 1034 K HN 0.530 nan 8.250 nan 0.000 0.479 1035 E N 0.774 121.087 120.200 0.188 0.000 2.489 1035 E HA -0.003 4.347 4.350 0.000 0.000 0.193 1035 E C -0.026 176.657 176.600 0.138 0.000 1.057 1035 E CA 0.181 56.666 56.400 0.141 0.000 0.866 1035 E CB 0.174 29.944 29.700 0.116 0.000 0.916 1035 E HN -0.101 nan 8.360 nan 0.000 0.500 1036 V N 1.644 121.648 119.914 0.150 0.000 2.513 1036 V HA 0.191 4.311 4.120 0.000 0.000 0.299 1036 V C -0.177 175.910 176.094 -0.012 0.000 1.035 1036 V CA -0.877 61.431 62.300 0.013 0.000 0.889 1036 V CB 1.823 33.520 31.823 -0.211 0.000 0.988 1036 V HN 0.188 nan 8.190 nan 0.000 0.440 1037 E N 3.845 123.998 120.200 -0.078 0.000 2.081 1037 E HA 0.357 4.707 4.350 0.000 0.000 0.281 1037 E C -1.433 175.091 176.600 -0.126 0.000 0.986 1037 E CA -0.426 55.964 56.400 -0.016 0.000 0.796 1037 E CB 0.599 30.303 29.700 0.006 0.000 1.085 1037 E HN 0.498 nan 8.360 nan 0.000 0.398 1038 F N 3.213 123.195 119.950 0.054 0.000 2.385 1038 F HA 0.316 4.843 4.527 0.000 0.000 0.336 1038 F C -0.059 175.759 175.800 0.031 0.000 1.100 1038 F CA -0.475 57.548 58.000 0.037 0.000 1.116 1038 F CB 1.535 40.572 39.000 0.063 0.000 1.166 1038 F HN 0.170 nan 8.300 nan 0.000 0.511 1039 V N 4.581 124.600 119.914 0.175 0.000 2.577 1039 V HA 0.240 4.360 4.120 0.000 0.000 0.303 1039 V C -0.877 175.302 176.094 0.141 0.000 1.042 1039 V CA -1.058 61.317 62.300 0.126 0.000 0.872 1039 V CB 1.712 33.542 31.823 0.011 0.000 0.998 1039 V HN 0.548 nan 8.190 nan 0.000 0.423 1040 F N 5.713 125.687 119.950 0.041 0.000 2.420 1040 F HA 0.575 5.102 4.527 0.000 0.000 0.352 1040 F C 0.208 176.010 175.800 0.003 0.000 1.108 1040 F CA 0.074 58.083 58.000 0.015 0.000 1.162 1040 F CB 0.614 39.633 39.000 0.031 0.000 1.118 1040 F HN 0.380 nan 8.300 nan 0.000 0.510 1041 K N 4.953 125.066 120.400 -0.478 0.000 2.270 1041 K HA 0.571 4.891 4.320 0.000 0.000 0.255 1041 K C -1.653 174.730 176.600 -0.361 0.000 0.936 1041 K CA -0.385 55.737 56.287 -0.276 0.000 0.809 1041 K CB 1.796 34.119 32.500 -0.294 0.000 1.131 1041 K HN 0.701 nan 8.250 nan 0.000 0.427 1042 S N 1.432 117.114 115.700 -0.031 0.000 2.542 1042 S HA 0.349 4.819 4.470 0.000 0.000 0.276 1042 S C -1.615 173.071 174.600 0.144 0.000 1.148 1042 S CA -0.524 57.704 58.200 0.046 0.000 0.886 1042 S CB 1.096 64.385 63.200 0.148 0.000 1.109 1042 S HN 0.514 nan 8.310 nan 0.000 0.458 1043 S N 3.263 119.033 115.700 0.116 0.000 2.513 1043 S HA 0.347 4.817 4.470 0.000 0.000 0.276 1043 S C 0.782 175.436 174.600 0.090 0.000 1.254 1043 S CA -0.563 57.665 58.200 0.047 0.000 1.053 1043 S CB 0.244 63.435 63.200 -0.014 0.000 0.958 1043 S HN 0.681 nan 8.310 nan 0.000 0.491 1044 F N 0.291 120.340 119.950 0.165 0.000 2.710 1044 F HA 0.435 4.962 4.527 0.000 0.000 0.298 1044 F C 0.396 176.248 175.800 0.086 0.000 1.137 1044 F CA -0.335 57.761 58.000 0.160 0.000 1.444 1044 F CB 0.075 39.172 39.000 0.160 0.000 1.111 1044 F HN 0.396 nan 8.300 nan 0.000 0.580 1045 D N 0.605 120.736 120.400 -0.447 0.000 2.861 1045 D HA 0.201 4.841 4.640 0.000 0.000 0.216 1045 D C -1.410 174.641 176.300 -0.415 0.000 1.323 1045 D CA -0.588 53.188 54.000 -0.374 0.000 0.917 1045 D CB 1.241 41.826 40.800 -0.359 0.000 1.582 1045 D HN -0.187 nan 8.370 nan 0.000 0.576 1046 K N 2.886 123.104 120.400 -0.303 0.000 2.184 1046 K HA 0.493 4.813 4.320 0.000 0.000 0.259 1046 K C 0.553 176.981 176.600 -0.288 0.000 1.119 1046 K CA -0.306 55.844 56.287 -0.227 0.000 0.991 1046 K CB 0.758 33.196 32.500 -0.104 0.000 1.522 1046 K HN 0.447 nan 8.250 nan 0.000 0.405 1047 A N 2.573 125.115 122.820 -0.463 0.000 2.238 1047 A HA -0.079 4.241 4.320 0.000 0.000 0.208 1047 A C 1.006 178.485 177.584 -0.174 0.000 1.177 1047 A CA 0.660 52.457 52.037 -0.399 0.000 0.804 1047 A CB -0.557 18.005 19.000 -0.730 0.000 0.823 1047 A HN 0.802 nan 8.150 nan 0.000 0.482 1048 N N -1.528 117.114 118.700 -0.095 0.000 2.365 1048 N HA 0.118 4.858 4.740 0.000 0.000 0.257 1048 N C -0.240 175.306 175.510 0.062 0.000 1.287 1048 N CA -0.739 52.336 53.050 0.042 0.000 0.882 1048 N CB 0.481 39.081 38.487 0.188 0.000 1.250 1048 N HN -0.054 nan 8.380 nan 0.000 0.507 1049 R N 0.655 121.156 120.500 0.002 0.000 2.756 1049 R HA 0.058 4.398 4.340 0.000 0.000 0.264 1049 R C 0.921 177.239 176.300 0.031 0.000 1.026 1049 R CA 0.141 56.254 56.100 0.021 0.000 1.121 1049 R CB 0.390 30.690 30.300 -0.000 0.000 0.999 1049 R HN 0.217 nan 8.270 nan 0.000 0.449 1050 S N 0.378 116.105 115.700 0.044 0.000 2.368 1050 S HA -0.094 4.376 4.470 0.000 0.000 0.224 1050 S C 1.054 175.654 174.600 0.000 0.000 1.029 1050 S CA 0.926 59.145 58.200 0.032 0.000 0.988 1050 S CB 0.033 63.258 63.200 0.042 0.000 0.838 1050 S HN 0.621 nan 8.310 nan 0.000 0.462 1051 S N 0.298 115.999 115.700 0.002 0.000 2.508 1051 S HA 0.358 4.828 4.470 0.000 0.000 0.284 1051 S C 0.780 175.328 174.600 -0.086 0.000 1.192 1051 S CA -0.668 57.515 58.200 -0.028 0.000 1.070 1051 S CB 0.831 64.049 63.200 0.031 0.000 1.004 1051 S HN 0.193 nan 8.310 nan 0.000 0.493 1052 I N 4.372 124.819 120.570 -0.204 0.000 2.567 1052 I HA -0.073 4.097 4.170 0.000 0.000 0.257 1052 I C 1.512 177.471 176.117 -0.263 0.000 1.184 1052 I CA 1.706 62.851 61.300 -0.257 0.000 1.451 1052 I CB -0.236 37.551 38.000 -0.356 0.000 1.089 1052 I HN 0.756 nan 8.210 nan 0.000 0.441 1053 H N -0.568 118.508 119.070 0.009 0.000 2.547 1053 H HA 0.302 4.859 4.556 0.000 0.000 0.266 1053 H C 1.081 176.429 175.328 0.034 0.000 0.988 1053 H CA 0.135 56.195 56.048 0.019 0.000 1.147 1053 H CB -0.248 29.526 29.762 0.020 0.000 1.365 1053 H HN 0.254 nan 8.280 nan 0.000 0.589 1054 S N 0.683 116.444 115.700 0.101 0.000 2.632 1054 S HA 0.112 4.582 4.470 0.000 0.000 0.267 1054 S C -0.042 174.626 174.600 0.113 0.000 1.276 1054 S CA -0.726 57.541 58.200 0.111 0.000 0.998 1054 S CB 0.929 64.178 63.200 0.082 0.000 0.953 1054 S HN 0.205 nan 8.310 nan 0.000 0.547 1055 F N 1.751 121.699 119.950 -0.003 0.000 2.572 1055 F HA 0.172 4.699 4.527 0.000 0.000 0.370 1055 F C 1.321 177.090 175.800 -0.052 0.000 1.103 1055 F CA 0.347 58.328 58.000 -0.031 0.000 1.286 1055 F CB 0.422 39.403 39.000 -0.031 0.000 1.105 1055 F HN 0.551 nan 8.300 nan 0.000 0.583 1056 R N 2.917 122.885 120.500 -0.887 0.000 2.194 1056 R HA 0.457 4.797 4.340 0.000 0.000 0.194 1056 R C 0.460 176.177 176.300 -0.972 0.000 0.985 1056 R CA 0.178 55.870 56.100 -0.682 0.000 1.104 1056 R CB 0.407 30.471 30.300 -0.395 0.000 1.092 1056 R HN 0.903 nan 8.270 nan 0.000 0.555 1057 G N -0.706 107.210 108.800 -1.474 0.000 2.362 1057 G HA2 -0.066 3.894 3.960 0.000 0.000 0.288 1057 G HA3 -0.066 3.894 3.960 0.000 0.000 0.288 1057 G C -1.139 173.359 174.900 -0.670 0.000 1.305 1057 G CA -0.852 43.652 45.100 -0.994 0.000 0.910 1057 G HN 0.336 nan 8.290 nan 0.000 0.518 1058 H N 0.155 119.206 119.070 -0.031 0.000 2.505 1058 H HA 0.504 5.060 4.556 0.000 0.000 0.286 1058 H C 1.127 176.486 175.328 0.051 0.000 1.072 1058 H CA 0.846 56.848 56.048 -0.077 0.000 1.141 1058 H CB 0.645 30.167 29.762 -0.399 0.000 1.550 1058 H HN 1.705 nan 8.280 nan 0.000 0.547 1059 G N 0.397 109.317 108.800 0.201 0.000 2.663 1059 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 1059 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 1059 G C 0.271 175.349 174.900 0.296 0.000 1.246 1059 G CA -0.325 44.923 45.100 0.248 0.000 0.795 1059 G HN 0.193 nan 8.290 nan 0.000 0.627 1060 L N 1.139 122.466 121.223 0.173 0.000 1.989 1060 L HA -0.040 4.300 4.340 0.000 0.000 0.211 1060 L C 2.629 179.436 176.870 -0.106 0.000 1.071 1060 L CA 3.317 58.009 54.840 -0.247 0.000 0.749 1060 L CB -1.037 40.838 42.059 -0.307 0.000 0.890 1060 L HN 1.059 nan 8.230 nan 0.000 0.431 1061 E N -0.957 119.264 120.200 0.034 0.000 2.065 1061 E HA -0.363 3.987 4.350 0.000 0.000 0.201 1061 E C 2.292 178.945 176.600 0.088 0.000 1.016 1061 E CA 2.222 58.655 56.400 0.054 0.000 0.818 1061 E CB -0.695 29.060 29.700 0.092 0.000 0.749 1061 E HN 0.564 nan 8.360 nan 0.000 0.453 1062 Y N 0.657 120.993 120.300 0.060 0.000 2.181 1062 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 1062 Y C 2.245 178.210 175.900 0.109 0.000 1.146 1062 Y CA 2.194 60.347 58.100 0.089 0.000 1.164 1062 Y CB -0.657 37.887 38.460 0.140 0.000 0.982 1062 Y HN 0.171 nan 8.280 nan 0.000 0.515 1063 G N -0.819 108.167 108.800 0.311 0.000 2.402 1063 G HA2 -0.216 3.745 3.960 0.000 0.000 0.216 1063 G HA3 -0.216 3.745 3.960 0.000 0.000 0.216 1063 G C 1.665 176.626 174.900 0.102 0.000 1.162 1063 G CA 1.199 46.470 45.100 0.284 0.000 0.777 1063 G HN 0.357 nan 8.290 nan 0.000 0.539 1064 V N 0.891 120.804 119.914 -0.003 0.000 2.427 1064 V HA -0.125 3.995 4.120 0.000 0.000 0.248 1064 V C 2.659 178.726 176.094 -0.044 0.000 1.051 1064 V CA 2.201 64.481 62.300 -0.033 0.000 1.048 1064 V CB -0.278 31.492 31.823 -0.088 0.000 0.666 1064 V HN 0.502 nan 8.190 nan 0.000 0.456 1065 K N 0.533 120.882 120.400 -0.085 0.000 2.097 1065 K HA -0.116 4.204 4.320 0.000 0.000 0.205 1065 K C 2.099 178.604 176.600 -0.157 0.000 1.050 1065 K CA 1.470 57.683 56.287 -0.124 0.000 0.938 1065 K CB -0.257 32.151 32.500 -0.153 0.000 0.718 1065 K HN 0.405 nan 8.250 nan 0.000 0.442 1066 A N 1.234 123.935 122.820 -0.198 0.000 1.929 1066 A HA -0.029 4.291 4.320 0.000 0.000 0.216 1066 A C 2.073 179.622 177.584 -0.057 0.000 1.176 1066 A CA 0.942 52.884 52.037 -0.158 0.000 0.628 1066 A CB -0.471 18.445 19.000 -0.139 0.000 0.816 1066 A HN 0.303 nan 8.150 nan 0.000 0.444 1067 L N -0.895 120.333 121.223 0.010 0.000 2.093 1067 L HA -0.145 4.195 4.340 0.000 0.000 0.208 1067 L C 2.733 179.585 176.870 -0.029 0.000 1.085 1067 L CA 1.638 56.498 54.840 0.033 0.000 0.755 1067 L CB -0.418 41.711 42.059 0.116 0.000 0.904 1067 L HN 0.472 nan 8.230 nan 0.000 0.435 1068 R N 0.632 121.109 120.500 -0.038 0.000 2.120 1068 R HA -0.226 4.114 4.340 0.000 0.000 0.234 1068 R C 2.297 178.546 176.300 -0.086 0.000 1.123 1068 R CA 1.468 57.537 56.100 -0.051 0.000 0.975 1068 R CB -0.002 30.268 30.300 -0.049 0.000 0.866 1068 R HN 0.035 nan 8.270 nan 0.000 0.446 1069 K N 0.254 120.589 120.400 -0.108 0.000 2.026 1069 K HA -0.067 4.253 4.320 0.000 0.000 0.208 1069 K C 1.808 178.299 176.600 -0.181 0.000 1.048 1069 K CA 1.671 57.873 56.287 -0.141 0.000 0.929 1069 K CB -0.418 32.000 32.500 -0.136 0.000 0.713 1069 K HN 0.074 nan 8.250 nan 0.000 0.439 1070 V N 1.425 121.238 119.914 -0.169 0.000 2.332 1070 V HA -0.267 3.853 4.120 0.000 0.000 0.248 1070 V C 2.476 178.502 176.094 -0.114 0.000 1.055 1070 V CA 2.261 64.456 62.300 -0.175 0.000 1.038 1070 V CB -0.524 31.015 31.823 -0.474 0.000 0.651 1070 V HN 0.465 nan 8.190 nan 0.000 0.450 1071 K N 0.130 120.471 120.400 -0.099 0.000 2.097 1071 K HA -0.241 4.079 4.320 0.000 0.000 0.205 1071 K C 2.232 178.791 176.600 -0.068 0.000 1.050 1071 K CA 1.918 58.178 56.287 -0.044 0.000 0.938 1071 K CB -0.131 32.359 32.500 -0.017 0.000 0.718 1071 K HN 0.643 nan 8.250 nan 0.000 0.442 1072 E N 0.519 120.650 120.200 -0.114 0.000 2.112 1072 E HA -0.218 4.132 4.350 0.000 0.000 0.190 1072 E C 1.857 178.328 176.600 -0.214 0.000 0.979 1072 E CA 1.028 57.350 56.400 -0.130 0.000 0.814 1072 E CB 0.046 29.674 29.700 -0.120 0.000 0.762 1072 E HN 0.441 nan 8.360 nan 0.000 0.460 1073 E N -0.969 119.011 120.200 -0.368 0.000 2.112 1073 E HA -0.111 4.239 4.350 0.000 0.000 0.190 1073 E C 1.036 177.178 176.600 -0.763 0.000 0.979 1073 E CA 0.920 56.929 56.400 -0.652 0.000 0.814 1073 E CB 0.063 29.178 29.700 -0.975 0.000 0.762 1073 E HN 0.294 nan 8.360 nan 0.000 0.460 1074 F N -1.010 118.884 119.950 -0.094 0.000 2.706 1074 F HA 0.387 4.914 4.527 0.000 0.000 0.308 1074 F C 1.310 177.079 175.800 -0.053 0.000 1.095 1074 F CA 0.318 58.270 58.000 -0.080 0.000 1.244 1074 F CB 1.087 40.022 39.000 -0.108 0.000 1.063 1074 F HN 0.110 nan 8.300 nan 0.000 0.582 1075 G N 1.413 110.257 108.800 0.073 0.000 2.198 1075 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 1075 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 1075 G C -0.282 174.673 174.900 0.093 0.000 1.025 1075 G CA -0.227 44.910 45.100 0.062 0.000 0.769 1075 G HN 0.113 nan 8.290 nan 0.000 0.507 1076 L N 0.038 121.326 121.223 0.109 0.000 2.343 1076 L HA 0.534 4.874 4.340 0.000 0.000 0.275 1076 L C 1.027 177.965 176.870 0.113 0.000 1.056 1076 L CA -0.868 54.046 54.840 0.123 0.000 0.804 1076 L CB 1.208 43.346 42.059 0.132 0.000 1.203 1076 L HN 0.177 nan 8.230 nan 0.000 0.440 1077 K N 2.389 122.867 120.400 0.131 0.000 2.219 1077 K HA 0.411 4.731 4.320 0.000 0.000 0.258 1077 K C -0.731 175.959 176.600 0.150 0.000 1.008 1077 K CA -0.371 55.985 56.287 0.116 0.000 0.928 1077 K CB 0.795 33.357 32.500 0.103 0.000 0.983 1077 K HN 0.286 nan 8.250 nan 0.000 0.484 1078 I N 0.951 121.600 120.570 0.132 0.000 2.608 1078 I HA 0.231 4.401 4.170 0.000 0.000 0.295 1078 I C -0.006 176.191 176.117 0.133 0.000 1.049 1078 I CA -0.372 61.031 61.300 0.171 0.000 1.063 1078 I CB 1.848 39.934 38.000 0.143 0.000 1.248 1078 I HN 0.581 nan 8.210 nan 0.000 0.424 1079 T N 3.463 118.102 114.554 0.142 0.000 2.912 1079 T HA 0.695 5.045 4.350 0.000 0.000 0.299 1079 T C -0.881 173.896 174.700 0.128 0.000 1.052 1079 T CA -0.206 61.957 62.100 0.104 0.000 0.996 1079 T CB 1.679 70.585 68.868 0.063 0.000 1.070 1079 T HN 0.813 nan 8.240 nan 0.000 0.465 1080 T N 2.136 116.764 114.554 0.124 0.000 2.821 1080 T HA 0.547 4.897 4.350 0.000 0.000 0.306 1080 T C -2.009 172.738 174.700 0.077 0.000 1.313 1080 T CA -0.718 61.468 62.100 0.144 0.000 1.012 1080 T CB 1.501 70.530 68.868 0.269 0.000 1.298 1080 T HN 0.812 nan 8.240 nan 0.000 0.502 1081 D N 2.289 122.682 120.400 -0.011 0.000 2.181 1081 D HA 0.523 5.163 4.640 0.000 0.000 0.248 1081 D C 0.193 176.258 176.300 -0.392 0.000 1.020 1081 D CA -0.639 53.252 54.000 -0.181 0.000 0.891 1081 D CB 1.149 41.822 40.800 -0.212 0.000 1.187 1081 D HN 0.769 nan 8.370 nan 0.000 0.443 1082 I N -2.348 117.950 120.570 -0.454 0.000 2.750 1082 I HA 0.411 4.582 4.170 0.000 0.000 0.308 1082 I C -0.005 175.630 176.117 -0.803 0.000 1.016 1082 I CA -0.869 60.124 61.300 -0.510 0.000 1.098 1082 I CB 2.221 40.098 38.000 -0.204 0.000 1.279 1082 I HN 0.333 nan 8.210 nan 0.000 0.454 1083 H N 1.575 120.592 119.070 -0.090 0.000 3.205 1083 H HA 0.443 4.999 4.556 0.000 0.000 0.252 1083 H C -0.382 174.913 175.328 -0.055 0.000 1.015 1083 H CA -0.015 55.991 56.048 -0.069 0.000 1.192 1083 H CB 1.118 30.841 29.762 -0.064 0.000 1.474 1083 H HN 0.657 nan 8.280 nan 0.000 0.484 1084 E N 0.131 120.287 120.200 -0.075 0.000 2.383 1084 E HA 0.282 4.632 4.350 0.000 0.000 0.275 1084 E C 0.101 176.598 176.600 -0.171 0.000 0.918 1084 E CA -0.428 55.938 56.400 -0.055 0.000 0.764 1084 E CB 2.626 32.383 29.700 0.096 0.000 1.252 1084 E HN -0.148 nan 8.360 nan 0.000 0.449 1085 S N 1.305 117.000 115.700 -0.008 0.000 2.374 1085 S HA -0.165 4.306 4.470 0.000 0.000 0.227 1085 S C 1.576 176.188 174.600 0.021 0.000 1.037 1085 S CA 1.656 59.866 58.200 0.015 0.000 1.024 1085 S CB -0.264 62.988 63.200 0.087 0.000 0.861 1085 S HN 0.740 nan 8.310 nan 0.000 0.456 1086 W N 1.951 123.281 121.300 0.051 0.000 2.387 1086 W HA -0.122 4.538 4.660 0.000 0.000 0.272 1086 W C 1.093 177.639 176.519 0.045 0.000 1.224 1086 W CA 0.830 58.201 57.345 0.043 0.000 1.210 1086 W CB -0.779 28.706 29.460 0.041 0.000 1.125 1086 W HN 0.403 nan 8.180 nan 0.000 0.572 1087 Q N 0.816 120.194 119.800 -0.705 0.000 2.432 1087 Q HA 0.060 4.400 4.340 0.000 0.000 0.205 1087 Q C 2.656 178.512 176.000 -0.240 0.000 0.945 1087 Q CA 1.034 56.443 55.803 -0.657 0.000 0.924 1087 Q CB -0.212 28.060 28.738 -0.776 0.000 1.016 1087 Q HN 0.317 nan 8.270 nan 0.000 0.503 1088 A N 1.668 124.407 122.820 -0.135 0.000 1.908 1088 A HA -0.280 4.040 4.320 0.000 0.000 0.218 1088 A C 1.970 179.541 177.584 -0.021 0.000 1.181 1088 A CA 1.708 53.711 52.037 -0.057 0.000 0.627 1088 A CB -0.420 18.565 19.000 -0.025 0.000 0.818 1088 A HN 0.429 nan 8.150 nan 0.000 0.445 1089 E N -0.373 119.833 120.200 0.009 0.000 2.017 1089 E HA -0.140 4.210 4.350 0.000 0.000 0.193 1089 E C -0.541 176.068 176.600 0.016 0.000 0.997 1089 E CA 1.320 57.737 56.400 0.028 0.000 0.804 1089 E CB -0.526 29.210 29.700 0.061 0.000 0.757 1089 E HN 0.481 nan 8.360 nan 0.000 0.448 1090 P HA -0.106 nan 4.420 nan 0.000 0.217 1090 P C 1.600 178.870 177.300 -0.049 0.000 1.150 1090 P CA 0.952 64.048 63.100 -0.007 0.000 0.832 1090 P CB 0.020 31.725 31.700 0.008 0.000 0.787 1091 V N 0.782 120.650 119.914 -0.077 0.000 2.515 1091 V HA -0.145 3.975 4.120 0.000 0.000 0.250 1091 V C 2.708 178.796 176.094 -0.009 0.000 1.058 1091 V CA 1.857 64.120 62.300 -0.061 0.000 1.064 1091 V CB -1.584 30.218 31.823 -0.036 0.000 0.675 1091 V HN 0.091 nan 8.190 nan 0.000 0.461 1092 A N -0.653 122.166 122.820 -0.002 0.000 2.172 1092 A HA -0.206 4.114 4.320 0.000 0.000 0.216 1092 A C 2.091 179.684 177.584 0.015 0.000 1.154 1092 A CA 1.460 53.505 52.037 0.014 0.000 0.701 1092 A CB -0.439 18.571 19.000 0.016 0.000 0.789 1092 A HN 0.605 nan 8.150 nan 0.000 0.465 1093 E N -1.294 118.910 120.200 0.006 0.000 2.268 1093 E HA -0.069 4.281 4.350 0.000 0.000 0.195 1093 E C 1.609 178.214 176.600 0.008 0.000 0.995 1093 E CA 1.156 57.560 56.400 0.006 0.000 0.836 1093 E CB 0.076 29.776 29.700 -0.001 0.000 0.763 1093 E HN 0.401 nan 8.360 nan 0.000 0.491 1094 V N -0.848 119.074 119.914 0.013 0.000 3.371 1094 V HA 0.358 4.478 4.120 0.000 0.000 0.246 1094 V C 0.031 176.151 176.094 0.043 0.000 1.303 1094 V CA 0.410 62.723 62.300 0.022 0.000 1.156 1094 V CB 0.858 32.692 31.823 0.018 0.000 0.929 1094 V HN 0.127 nan 8.190 nan 0.000 0.459 1095 A N 0.671 123.521 122.820 0.050 0.000 2.354 1095 A HA 0.280 4.600 4.320 0.000 0.000 0.281 1095 A C 0.852 178.473 177.584 0.062 0.000 1.174 1095 A CA 0.153 52.230 52.037 0.068 0.000 0.828 1095 A CB -0.053 18.992 19.000 0.074 0.000 1.099 1095 A HN 0.530 nan 8.150 nan 0.000 0.516 1096 D N 1.770 122.211 120.400 0.068 0.000 2.183 1096 D HA -0.005 4.635 4.640 0.000 0.000 0.203 1096 D C 0.243 176.586 176.300 0.073 0.000 0.969 1096 D CA 1.470 55.510 54.000 0.068 0.000 0.842 1096 D CB 0.222 41.065 40.800 0.071 0.000 0.957 1096 D HN 0.582 nan 8.370 nan 0.000 0.484 1097 I N 1.470 122.081 120.570 0.068 0.000 2.447 1097 I HA 0.283 4.453 4.170 0.000 0.000 0.287 1097 I C -0.379 175.773 176.117 0.058 0.000 1.023 1097 I CA -0.628 60.712 61.300 0.066 0.000 1.083 1097 I CB 2.552 40.565 38.000 0.021 0.000 1.245 1097 I HN -0.300 nan 8.210 nan 0.000 0.434 1098 I N 5.626 126.230 120.570 0.056 0.000 2.331 1098 I HA 0.236 4.406 4.170 0.000 0.000 0.292 1098 I C 0.092 176.220 176.117 0.017 0.000 0.998 1098 I CA -0.281 61.040 61.300 0.035 0.000 1.267 1098 I CB 1.449 39.463 38.000 0.024 0.000 1.386 1098 I HN 0.598 nan 8.210 nan 0.000 0.476 1099 Q N 6.425 126.221 119.800 -0.007 0.000 2.256 1099 Q HA 0.427 4.767 4.340 0.000 0.000 0.257 1099 Q C -1.234 174.712 176.000 -0.091 0.000 0.936 1099 Q CA -0.781 54.998 55.803 -0.040 0.000 0.903 1099 Q CB 1.483 30.204 28.738 -0.028 0.000 1.263 1099 Q HN 0.460 nan 8.270 nan 0.000 0.440 1100 I N 6.250 126.767 120.570 -0.089 0.000 2.312 1100 I HA 0.353 4.523 4.170 0.000 0.000 0.290 1100 I C -2.174 173.866 176.117 -0.129 0.000 1.008 1100 I CA -2.718 58.522 61.300 -0.100 0.000 1.226 1100 I CB 0.759 38.724 38.000 -0.059 0.000 1.371 1100 I HN 0.539 nan 8.210 nan 0.000 0.468 1101 P HA 0.056 nan 4.420 nan 0.000 0.268 1101 P C 0.637 177.846 177.300 -0.151 0.000 1.208 1101 P CA 0.113 63.117 63.100 -0.159 0.000 0.777 1101 P CB 0.871 32.530 31.700 -0.069 0.000 0.875 1102 A N 2.259 124.913 122.820 -0.277 0.000 1.908 1102 A HA -0.207 4.113 4.320 0.000 0.000 0.218 1102 A C 1.615 179.184 177.584 -0.024 0.000 1.181 1102 A CA 1.739 53.617 52.037 -0.266 0.000 0.627 1102 A CB -1.536 17.201 19.000 -0.439 0.000 0.818 1102 A HN 0.506 nan 8.150 nan 0.000 0.445 1103 F N -0.409 119.559 119.950 0.030 0.000 2.451 1103 F HA 0.076 4.604 4.527 0.000 0.000 0.299 1103 F C 1.494 177.405 175.800 0.185 0.000 1.101 1103 F CA 0.363 58.478 58.000 0.193 0.000 1.436 1103 F CB -0.400 38.664 39.000 0.108 0.000 1.074 1103 F HN 0.094 nan 8.300 nan 0.000 0.553 1104 L N -0.442 120.940 121.223 0.264 0.000 2.769 1104 L HA 0.098 4.438 4.340 0.000 0.000 0.240 1104 L C 1.788 178.729 176.870 0.118 0.000 1.163 1104 L CA -0.093 54.845 54.840 0.164 0.000 0.962 1104 L CB -0.598 41.520 42.059 0.098 0.000 1.258 1104 L HN 0.237 nan 8.230 nan 0.000 0.513 1105 C N -1.677 117.706 119.300 0.139 0.000 2.449 1105 C HA 0.026 4.486 4.460 0.000 0.000 0.283 1105 C C 2.163 177.207 174.990 0.089 0.000 1.453 1105 C CA -0.111 58.949 59.018 0.069 0.000 1.779 1105 C CB -0.846 26.888 27.740 -0.010 0.000 1.779 1105 C HN 0.464 nan 8.230 nan 0.000 0.546 1106 R N 0.103 120.689 120.500 0.143 0.000 2.397 1106 R HA 0.148 4.488 4.340 0.000 0.000 0.241 1106 R C 0.084 176.410 176.300 0.043 0.000 0.914 1106 R CA 0.006 56.160 56.100 0.090 0.000 1.071 1106 R CB -0.014 30.355 30.300 0.115 0.000 1.116 1106 R HN 0.573 nan 8.270 nan 0.000 0.524 1107 Q N 1.188 121.016 119.800 0.047 0.000 2.381 1107 Q HA 0.058 4.398 4.340 0.000 0.000 0.243 1107 Q C 0.780 176.790 176.000 0.017 0.000 1.154 1107 Q CA 0.309 56.129 55.803 0.028 0.000 0.899 1107 Q CB 1.020 29.780 28.738 0.037 0.000 1.396 1107 Q HN 0.035 nan 8.270 nan 0.000 0.485 1108 T N 1.707 116.263 114.554 0.004 0.000 2.665 1108 T HA -0.173 4.177 4.350 0.000 0.000 0.268 1108 T C 0.919 175.627 174.700 0.012 0.000 1.035 1108 T CA 1.688 63.785 62.100 -0.004 0.000 1.151 1108 T CB 0.092 68.945 68.868 -0.025 0.000 0.862 1108 T HN 0.481 nan 8.240 nan 0.000 0.438 1109 D N 0.600 121.013 120.400 0.020 0.000 2.144 1109 D HA -0.020 4.620 4.640 0.000 0.000 0.199 1109 D C 2.021 178.341 176.300 0.033 0.000 0.984 1109 D CA 0.497 54.518 54.000 0.034 0.000 0.834 1109 D CB -0.386 40.439 40.800 0.041 0.000 0.955 1109 D HN 0.202 nan 8.370 nan 0.000 0.465 1110 L N 0.469 121.707 121.223 0.024 0.000 2.056 1110 L HA -0.074 4.266 4.340 0.000 0.000 0.207 1110 L C 2.225 179.099 176.870 0.008 0.000 1.078 1110 L CA 1.198 56.044 54.840 0.009 0.000 0.749 1110 L CB -0.362 41.699 42.059 0.003 0.000 0.901 1110 L HN -0.016 nan 8.230 nan 0.000 0.433 1111 L N -1.509 119.722 121.223 0.014 0.000 2.017 1111 L HA -0.235 4.105 4.340 0.000 0.000 0.208 1111 L C 2.408 179.298 176.870 0.035 0.000 1.073 1111 L CA 0.735 55.586 54.840 0.018 0.000 0.745 1111 L CB -0.649 41.420 42.059 0.017 0.000 0.894 1111 L HN 0.279 nan 8.230 nan 0.000 0.432 1112 L N -0.161 121.089 121.223 0.046 0.000 2.093 1112 L HA -0.122 4.218 4.340 0.000 0.000 0.208 1112 L C 2.770 179.672 176.870 0.053 0.000 1.085 1112 L CA 1.942 56.823 54.840 0.069 0.000 0.755 1112 L CB -1.433 40.677 42.059 0.086 0.000 0.904 1112 L HN 0.170 nan 8.230 nan 0.000 0.435 1113 A N -0.676 122.168 122.820 0.041 0.000 1.902 1113 A HA -0.167 4.153 4.320 0.000 0.000 0.217 1113 A C 2.497 180.095 177.584 0.024 0.000 1.181 1113 A CA 1.881 53.938 52.037 0.033 0.000 0.623 1113 A CB -0.823 18.192 19.000 0.025 0.000 0.818 1113 A HN 0.395 nan 8.150 nan 0.000 0.443 1114 A N -0.227 122.603 122.820 0.016 0.000 1.902 1114 A HA 0.180 4.500 4.320 0.000 0.000 0.217 1114 A C 2.501 180.102 177.584 0.028 0.000 1.181 1114 A CA 2.059 54.105 52.037 0.015 0.000 0.623 1114 A CB -1.014 17.991 19.000 0.008 0.000 0.818 1114 A HN 1.089 nan 8.150 nan 0.000 0.443 1115 A N 0.811 123.653 122.820 0.036 0.000 1.972 1115 A HA -0.154 4.166 4.320 0.000 0.000 0.219 1115 A C 2.029 179.633 177.584 0.034 0.000 1.169 1115 A CA 1.786 53.847 52.037 0.040 0.000 0.635 1115 A CB -0.490 18.541 19.000 0.053 0.000 0.810 1115 A HN 0.713 nan 8.150 nan 0.000 0.446 1116 K N 0.069 120.490 120.400 0.034 0.000 2.486 1116 K HA -0.041 4.279 4.320 0.000 0.000 0.194 1116 K C 1.364 177.978 176.600 0.023 0.000 1.033 1116 K CA 1.396 57.698 56.287 0.026 0.000 1.004 1116 K CB -0.605 31.912 32.500 0.029 0.000 0.798 1116 K HN 0.429 nan 8.250 nan 0.000 0.495 1117 T N -2.771 111.799 114.554 0.026 0.000 3.035 1117 T HA 0.110 4.460 4.350 0.000 0.000 0.268 1117 T C 1.648 176.362 174.700 0.024 0.000 1.109 1117 T CA 0.723 62.837 62.100 0.024 0.000 1.119 1117 T CB -0.283 68.599 68.868 0.024 0.000 0.900 1117 T HN 0.491 nan 8.240 nan 0.000 0.503 1118 G N 1.356 110.171 108.800 0.025 0.000 2.176 1118 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 1118 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 1118 G C 0.280 175.200 174.900 0.034 0.000 0.979 1118 G CA -0.087 45.029 45.100 0.025 0.000 0.641 1118 G HN 0.619 nan 8.290 nan 0.000 0.530 1119 R N 0.611 121.134 120.500 0.039 0.000 2.577 1119 R HA 0.753 5.093 4.340 0.000 0.000 0.269 1119 R C 0.886 177.225 176.300 0.065 0.000 1.084 1119 R CA 0.145 56.276 56.100 0.052 0.000 1.163 1119 R CB 0.191 30.520 30.300 0.049 0.000 1.100 1119 R HN 0.678 nan 8.270 nan 0.000 0.547 1120 A N 0.777 123.652 122.820 0.092 0.000 2.366 1120 A HA 0.430 4.750 4.320 0.000 0.000 0.249 1120 A C -0.348 177.314 177.584 0.131 0.000 1.084 1120 A CA -0.335 51.782 52.037 0.134 0.000 0.794 1120 A CB 0.573 19.720 19.000 0.244 0.000 1.034 1120 A HN 0.331 nan 8.150 nan 0.000 0.491 1121 V N 1.999 122.003 119.914 0.149 0.000 2.638 1121 V HA 0.400 4.521 4.120 0.000 0.000 0.306 1121 V C -0.609 175.593 176.094 0.181 0.000 1.052 1121 V CA -0.814 61.557 62.300 0.119 0.000 0.885 1121 V CB 1.877 33.740 31.823 0.068 0.000 0.999 1121 V HN 0.944 nan 8.190 nan 0.000 0.424 1122 N N 3.488 122.265 118.700 0.128 0.000 2.399 1122 N HA 0.526 5.266 4.740 0.000 0.000 0.280 1122 N C -1.273 174.249 175.510 0.021 0.000 1.008 1122 N CA -0.293 52.830 53.050 0.121 0.000 0.894 1122 N CB 1.976 40.483 38.487 0.033 0.000 1.273 1122 N HN 0.367 nan 8.380 nan 0.000 0.486 1123 V N 4.231 124.153 119.914 0.014 0.000 2.370 1123 V HA 0.359 4.479 4.120 0.000 0.000 0.279 1123 V C 0.184 176.219 176.094 -0.099 0.000 1.029 1123 V CA -0.887 61.388 62.300 -0.042 0.000 0.870 1123 V CB 1.139 32.950 31.823 -0.020 0.000 0.984 1123 V HN 0.493 nan 8.190 nan 0.000 0.451 1124 K N 3.872 124.171 120.400 -0.168 0.000 2.379 1124 K HA 0.161 4.481 4.320 0.000 0.000 0.284 1124 K C 0.096 176.561 176.600 -0.225 0.000 1.044 1124 K CA -0.199 55.940 56.287 -0.247 0.000 0.974 1124 K CB 0.700 32.997 32.500 -0.337 0.000 0.962 1124 K HN 0.628 nan 8.250 nan 0.000 0.474 1125 K N 1.704 121.969 120.400 -0.224 0.000 2.412 1125 K HA 0.075 4.395 4.320 0.000 0.000 0.284 1125 K C 0.305 176.685 176.600 -0.368 0.000 1.046 1125 K CA -0.100 56.040 56.287 -0.246 0.000 0.999 1125 K CB 0.400 32.779 32.500 -0.201 0.000 0.941 1125 K HN 0.694 nan 8.250 nan 0.000 0.474 1126 G N 3.192 111.670 108.800 -0.536 0.000 2.484 1126 G HA2 -0.088 3.872 3.960 0.000 0.000 0.235 1126 G HA3 -0.088 3.872 3.960 0.000 0.000 0.235 1126 G C 0.192 174.619 174.900 -0.788 0.000 1.282 1126 G CA -0.424 44.117 45.100 -0.932 0.000 0.857 1126 G HN 0.815 nan 8.290 nan 0.000 0.571 1127 Q N 0.639 120.148 119.800 -0.485 0.000 2.439 1127 Q HA -0.072 4.268 4.340 0.000 0.000 0.211 1127 Q C 1.710 177.641 176.000 -0.114 0.000 0.978 1127 Q CA 1.474 57.162 55.803 -0.191 0.000 0.897 1127 Q CB -0.216 28.543 28.738 0.035 0.000 0.956 1127 Q HN 0.840 nan 8.270 nan 0.000 0.483 1128 F N -2.864 117.096 119.950 0.015 0.000 2.749 1128 F HA 0.328 4.855 4.527 -0.000 0.000 0.300 1128 F C 0.309 176.080 175.800 -0.049 0.000 1.103 1128 F CA -0.838 57.159 58.000 -0.006 0.000 1.342 1128 F CB 0.152 39.158 39.000 0.010 0.000 1.098 1128 F HN -0.106 nan 8.300 nan 0.000 0.586 1129 L N 2.225 123.258 121.223 -0.317 0.000 2.292 1129 L HA 0.707 5.047 4.340 0.000 0.000 0.284 1129 L C 0.282 176.992 176.870 -0.267 0.000 1.065 1129 L CA -1.159 53.559 54.840 -0.204 0.000 0.806 1129 L CB 0.833 42.702 42.059 -0.317 0.000 1.175 1129 L HN 0.207 nan 8.230 nan 0.000 0.431 1130 A N 7.254 129.874 122.820 -0.333 0.000 2.407 1130 A HA 0.460 4.780 4.320 0.000 0.000 0.248 1130 A C -1.650 175.527 177.584 -0.677 0.000 1.082 1130 A CA -0.867 50.748 52.037 -0.704 0.000 0.785 1130 A CB -0.292 18.041 19.000 -1.111 0.000 1.020 1130 A HN 0.750 nan 8.150 nan 0.000 0.489 1131 P HA -0.171 nan 4.420 nan 0.000 0.216 1131 P C 1.061 178.410 177.300 0.083 0.000 1.150 1131 P CA 1.904 64.862 63.100 -0.237 0.000 0.837 1131 P CB -0.249 31.373 31.700 -0.130 0.000 0.786 1132 W N 0.678 122.116 121.300 0.230 0.000 2.465 1132 W HA 0.004 4.665 4.660 0.001 0.000 0.268 1132 W C 0.862 177.439 176.519 0.097 0.000 1.242 1132 W CA 0.600 58.138 57.345 0.321 0.000 1.248 1132 W CB -1.856 27.735 29.460 0.219 0.000 1.118 1132 W HN -0.138 nan 8.180 nan 0.000 0.587 1133 D N 0.926 121.335 120.400 0.014 0.000 2.336 1133 D HA -0.071 4.569 4.640 0.000 0.000 0.229 1133 D C 1.885 178.129 176.300 -0.093 0.000 1.061 1133 D CA 1.569 55.553 54.000 -0.027 0.000 0.875 1133 D CB -0.221 40.555 40.800 -0.041 0.000 0.904 1133 D HN 0.392 nan 8.370 nan 0.000 0.525 1134 T N -2.366 112.156 114.554 -0.054 0.000 3.067 1134 T HA -0.017 4.333 4.350 0.000 0.000 0.261 1134 T C 1.743 176.200 174.700 -0.405 0.000 1.110 1134 T CA 0.192 62.255 62.100 -0.062 0.000 1.113 1134 T CB 0.325 69.310 68.868 0.196 0.000 0.917 1134 T HN 0.027 nan 8.240 nan 0.000 0.499 1135 K N 1.439 121.273 120.400 -0.943 0.000 2.074 1135 K HA -0.182 4.138 4.320 0.000 0.000 0.209 1135 K C 1.881 178.108 176.600 -0.621 0.000 1.048 1135 K CA 1.665 57.069 56.287 -1.472 0.000 0.926 1135 K CB -0.218 31.292 32.500 -1.650 0.000 0.713 1135 K HN 0.205 nan 8.250 nan 0.000 0.444 1136 N N 0.293 118.770 118.700 -0.372 0.000 2.309 1136 N HA -0.100 4.641 4.740 0.000 0.000 0.182 1136 N C 1.668 177.086 175.510 -0.153 0.000 1.018 1136 N CA 0.779 53.702 53.050 -0.210 0.000 0.876 1136 N CB -0.075 38.326 38.487 -0.144 0.000 0.972 1136 N HN 0.017 nan 8.380 nan 0.000 0.434 1137 V N 0.232 120.060 119.914 -0.144 0.000 2.307 1137 V HA -0.151 3.969 4.120 0.000 0.000 0.245 1137 V C 2.343 178.401 176.094 -0.061 0.000 1.045 1137 V CA 1.137 63.390 62.300 -0.078 0.000 1.024 1137 V CB -0.489 31.304 31.823 -0.051 0.000 0.651 1137 V HN 0.054 nan 8.190 nan 0.000 0.449 1138 V N -0.056 119.805 119.914 -0.088 0.000 2.343 1138 V HA -0.288 3.832 4.120 0.000 0.000 0.247 1138 V C 2.476 178.556 176.094 -0.023 0.000 1.051 1138 V CA 2.303 64.586 62.300 -0.029 0.000 1.036 1138 V CB -0.579 31.245 31.823 0.002 0.000 0.654 1138 V HN 0.669 nan 8.190 nan 0.000 0.451 1139 E N 0.265 120.423 120.200 -0.070 0.000 2.085 1139 E HA -0.281 4.069 4.350 0.000 0.000 0.194 1139 E C 2.264 178.873 176.600 0.014 0.000 0.994 1139 E CA 1.562 57.944 56.400 -0.029 0.000 0.801 1139 E CB -0.037 29.616 29.700 -0.078 0.000 0.743 1139 E HN 0.589 nan 8.360 nan 0.000 0.453 1140 K N 0.118 120.502 120.400 -0.027 0.000 2.057 1140 K HA -0.125 4.195 4.320 0.000 0.000 0.207 1140 K C 2.341 178.988 176.600 0.078 0.000 1.049 1140 K CA 1.182 57.462 56.287 -0.012 0.000 0.931 1140 K CB -0.142 32.331 32.500 -0.045 0.000 0.714 1140 K HN 0.216 nan 8.250 nan 0.000 0.440 1141 L N 1.180 122.434 121.223 0.052 0.000 2.046 1141 L HA -0.193 4.147 4.340 0.000 0.000 0.208 1141 L C 2.379 179.300 176.870 0.086 0.000 1.077 1141 L CA 1.369 56.249 54.840 0.066 0.000 0.747 1141 L CB -0.336 41.748 42.059 0.042 0.000 0.896 1141 L HN 0.143 nan 8.230 nan 0.000 0.432 1142 K N -0.475 119.975 120.400 0.083 0.000 2.057 1142 K HA -0.209 4.112 4.320 0.000 0.000 0.207 1142 K C 2.098 178.766 176.600 0.113 0.000 1.049 1142 K CA 1.569 57.903 56.287 0.077 0.000 0.931 1142 K CB -0.293 32.247 32.500 0.067 0.000 0.714 1142 K HN 0.110 nan 8.250 nan 0.000 0.440 1143 F N 1.196 121.142 119.950 -0.007 0.000 2.161 1143 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 1143 F C 1.853 177.652 175.800 -0.001 0.000 1.089 1143 F CA 1.685 59.682 58.000 -0.005 0.000 1.282 1143 F CB -0.269 38.725 39.000 -0.009 0.000 1.010 1143 F HN -0.003 nan 8.300 nan 0.000 0.485 1144 G N -1.178 107.769 108.800 0.245 0.000 2.920 1144 G HA2 0.275 4.236 3.960 0.000 0.000 0.208 1144 G HA3 0.275 4.236 3.960 0.000 0.000 0.208 1144 G C 1.276 176.199 174.900 0.038 0.000 1.159 1144 G CA 0.367 45.550 45.100 0.138 0.000 0.784 1144 G HN 0.958 nan 8.290 nan 0.000 0.535 1145 G N -1.445 107.363 108.800 0.014 0.000 2.176 1145 G HA2 0.109 4.069 3.960 0.000 0.000 0.232 1145 G HA3 0.109 4.069 3.960 0.000 0.000 0.232 1145 G C 0.533 175.441 174.900 0.013 0.000 0.986 1145 G CA 0.127 45.225 45.100 -0.003 0.000 0.643 1145 G HN 1.333 nan 8.290 nan 0.000 0.522 1146 A N 0.060 122.897 122.820 0.028 0.000 2.488 1146 A HA 0.653 4.973 4.320 0.000 0.000 0.249 1146 A C 1.093 178.686 177.584 0.015 0.000 1.083 1146 A CA 1.095 53.148 52.037 0.026 0.000 0.768 1146 A CB 0.296 19.316 19.000 0.034 0.000 1.017 1146 A HN 0.409 nan 8.150 nan 0.000 0.496 1147 K N 0.665 121.070 120.400 0.010 0.000 2.360 1147 K HA 0.119 4.439 4.320 0.000 0.000 0.196 1147 K C 0.128 176.714 176.600 -0.023 0.000 1.049 1147 K CA 0.366 56.652 56.287 -0.002 0.000 1.049 1147 K CB 0.679 33.181 32.500 0.003 0.000 0.881 1147 K HN 0.807 nan 8.250 nan 0.000 0.542 1148 E N 1.636 121.820 120.200 -0.027 0.000 2.279 1148 E HA 0.310 4.660 4.350 0.000 0.000 0.252 1148 E C -1.438 175.090 176.600 -0.120 0.000 0.894 1148 E CA -0.322 56.024 56.400 -0.090 0.000 0.785 1148 E CB 0.930 30.621 29.700 -0.015 0.000 1.237 1148 E HN 0.030 nan 8.360 nan 0.000 0.418 1149 I N 4.025 124.448 120.570 -0.245 0.000 2.509 1149 I HA 0.402 4.573 4.170 0.000 0.000 0.293 1149 I C -1.180 174.719 176.117 -0.363 0.000 1.020 1149 I CA -0.825 60.373 61.300 -0.171 0.000 1.088 1149 I CB 1.400 39.370 38.000 -0.049 0.000 1.267 1149 I HN 0.466 nan 8.210 nan 0.000 0.430 1150 Y N 5.336 125.646 120.300 0.016 0.000 2.485 1150 Y HA 0.679 5.229 4.550 0.000 0.000 0.345 1150 Y C -0.561 175.338 175.900 -0.002 0.000 0.998 1150 Y CA -0.844 57.258 58.100 0.002 0.000 1.059 1150 Y CB 1.825 40.275 38.460 -0.016 0.000 1.234 1150 Y HN 0.254 nan 8.280 nan 0.000 0.461 1151 L N 2.369 123.683 121.223 0.151 0.000 2.333 1151 L HA 0.571 4.911 4.340 0.000 0.000 0.280 1151 L C -0.648 176.239 176.870 0.028 0.000 1.004 1151 L CA -0.552 54.333 54.840 0.074 0.000 0.820 1151 L CB 2.066 44.179 42.059 0.091 0.000 1.247 1151 L HN 0.648 nan 8.230 nan 0.000 0.416 1152 T N 1.366 115.890 114.554 -0.050 0.000 2.758 1152 T HA 0.202 4.552 4.350 0.000 0.000 0.285 1152 T C -0.282 174.334 174.700 -0.141 0.000 0.981 1152 T CA -0.421 61.610 62.100 -0.115 0.000 0.965 1152 T CB 1.369 70.095 68.868 -0.236 0.000 0.927 1152 T HN 0.402 nan 8.240 nan 0.000 0.448 1153 E N 2.842 122.988 120.200 -0.090 0.000 2.257 1153 E HA 0.216 4.566 4.350 0.000 0.000 0.278 1153 E C 0.516 177.013 176.600 -0.173 0.000 1.049 1153 E CA -0.413 55.931 56.400 -0.093 0.000 0.876 1153 E CB 0.427 30.141 29.700 0.024 0.000 1.035 1153 E HN 0.605 nan 8.360 nan 0.000 0.419 1154 R N 3.102 123.478 120.500 -0.205 0.000 2.592 1154 R HA 0.500 4.840 4.340 0.000 0.000 0.439 1154 R C 0.199 176.405 176.300 -0.158 0.000 0.995 1154 R CA -0.182 55.786 56.100 -0.221 0.000 1.141 1154 R CB 0.071 30.201 30.300 -0.283 0.000 1.495 1154 R HN 0.642 nan 8.270 nan 0.000 0.579 1155 G N -0.162 108.552 108.800 -0.144 0.000 2.662 1155 G HA2 -0.003 3.958 3.960 0.000 0.000 0.686 1155 G HA3 -0.003 3.958 3.960 0.000 0.000 0.686 1155 G C -0.897 173.928 174.900 -0.125 0.000 1.271 1155 G CA -0.447 44.581 45.100 -0.120 0.000 0.816 1155 G HN 0.206 nan 8.290 nan 0.000 0.608 1156 T N 0.588 115.088 114.554 -0.089 0.000 2.909 1156 T HA 0.662 5.012 4.350 0.000 0.000 0.299 1156 T C 0.373 175.091 174.700 0.031 0.000 1.073 1156 T CA 0.005 62.068 62.100 -0.061 0.000 0.999 1156 T CB 1.737 70.556 68.868 -0.081 0.000 1.098 1156 T HN 0.892 nan 8.240 nan 0.000 0.477 1157 T N 2.754 117.344 114.554 0.060 0.000 2.871 1157 T HA 0.208 4.558 4.350 0.000 0.000 0.296 1157 T C -0.815 173.984 174.700 0.166 0.000 0.998 1157 T CA 0.571 62.737 62.100 0.110 0.000 1.162 1157 T CB -0.395 68.538 68.868 0.108 0.000 0.947 1157 T HN 0.416 nan 8.240 nan 0.000 0.536 1158 F N 3.747 123.684 119.950 -0.023 0.000 2.810 1158 F HA 0.513 5.040 4.527 0.000 0.000 0.373 1158 F C 0.600 176.362 175.800 -0.063 0.000 1.174 1158 F CA 0.114 58.087 58.000 -0.045 0.000 1.141 1158 F CB -0.004 38.973 39.000 -0.038 0.000 1.420 1158 F HN 0.932 nan 8.300 nan 0.000 0.518 1159 G N 2.998 111.542 108.800 -0.427 0.000 2.645 1159 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 1159 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 1159 G C -1.305 173.431 174.900 -0.272 0.000 1.322 1159 G CA -0.285 44.527 45.100 -0.480 0.000 0.898 1159 G HN 0.563 nan 8.290 nan 0.000 0.573 1160 Y N 1.570 121.838 120.300 -0.054 0.000 2.308 1160 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 1160 Y C 1.457 177.369 175.900 0.020 0.000 1.111 1160 Y CA -0.476 57.620 58.100 -0.007 0.000 1.179 1160 Y CB 0.966 39.419 38.460 -0.011 0.000 1.201 1160 Y HN 0.646 nan 8.280 nan 0.000 0.483 1161 N N 1.756 120.589 118.700 0.222 0.000 2.721 1161 N HA -0.319 4.421 4.740 0.000 0.000 0.249 1161 N C -0.814 174.778 175.510 0.136 0.000 1.072 1161 N CA 1.009 54.149 53.050 0.151 0.000 0.710 1161 N CB -1.161 37.401 38.487 0.125 0.000 0.993 1161 N HN 0.888 nan 8.380 nan 0.000 0.547 1162 N N -0.377 118.409 118.700 0.143 0.000 2.367 1162 N HA 0.534 5.275 4.740 0.000 0.000 0.278 1162 N C -1.450 174.162 175.510 0.171 0.000 1.117 1162 N CA -0.541 52.603 53.050 0.156 0.000 0.867 1162 N CB 1.559 40.161 38.487 0.192 0.000 1.649 1162 N HN -0.019 nan 8.380 nan 0.000 0.479 1163 L N 2.071 123.372 121.223 0.130 0.000 2.354 1163 L HA 0.692 5.032 4.340 0.000 0.000 0.269 1163 L C -0.629 176.246 176.870 0.008 0.000 1.005 1163 L CA -1.010 53.881 54.840 0.084 0.000 0.819 1163 L CB 2.022 44.102 42.059 0.035 0.000 1.311 1163 L HN 0.262 nan 8.230 nan 0.000 0.423 1164 V N 2.907 122.779 119.914 -0.071 0.000 2.769 1164 V HA 0.549 4.670 4.120 0.000 0.000 0.312 1164 V C -0.705 175.265 176.094 -0.206 0.000 1.061 1164 V CA -0.517 61.635 62.300 -0.247 0.000 0.931 1164 V CB 2.553 34.019 31.823 -0.594 0.000 1.010 1164 V HN 0.416 nan 8.190 nan 0.000 0.433 1165 V N 5.057 124.830 119.914 -0.235 0.000 2.350 1165 V HA 0.362 4.482 4.120 0.000 0.000 0.276 1165 V C -0.289 175.553 176.094 -0.421 0.000 1.028 1165 V CA -0.446 61.637 62.300 -0.362 0.000 0.860 1165 V CB 1.390 32.905 31.823 -0.513 0.000 0.990 1165 V HN 0.918 nan 8.190 nan 0.000 0.453 1166 D N 4.145 124.336 120.400 -0.348 0.000 2.441 1166 D HA 0.233 4.873 4.640 0.000 0.000 0.221 1166 D C 0.708 176.859 176.300 -0.248 0.000 1.156 1166 D CA -0.336 53.535 54.000 -0.215 0.000 0.896 1166 D CB 0.575 41.292 40.800 -0.139 0.000 1.028 1166 D HN 0.399 nan 8.370 nan 0.000 0.509 1167 F N 2.011 121.918 119.950 -0.072 0.000 2.494 1167 F HA -0.024 4.503 4.527 0.000 0.000 0.298 1167 F C 2.200 177.968 175.800 -0.053 0.000 1.106 1167 F CA 0.483 58.437 58.000 -0.078 0.000 1.452 1167 F CB 0.015 38.951 39.000 -0.106 0.000 1.085 1167 F HN 0.284 nan 8.300 nan 0.000 0.569 1168 R N -0.230 120.318 120.500 0.081 0.000 2.241 1168 R HA -0.136 4.204 4.340 0.000 0.000 0.224 1168 R C 2.436 178.758 176.300 0.035 0.000 1.101 1168 R CA 1.241 57.382 56.100 0.067 0.000 0.995 1168 R CB -0.591 29.761 30.300 0.086 0.000 0.870 1168 R HN 0.345 nan 8.270 nan 0.000 0.463 1169 S N 0.623 116.313 115.700 -0.016 0.000 2.419 1169 S HA -0.106 4.364 4.470 0.000 0.000 0.233 1169 S C 1.842 176.419 174.600 -0.039 0.000 1.016 1169 S CA 0.716 58.893 58.200 -0.038 0.000 0.974 1169 S CB -0.120 63.021 63.200 -0.099 0.000 0.786 1169 S HN 0.075 nan 8.310 nan 0.000 0.492 1170 L N 2.671 123.882 121.223 -0.020 0.000 1.970 1170 L HA 0.042 4.382 4.340 0.000 0.000 0.212 1170 L C -0.425 176.402 176.870 -0.070 0.000 1.071 1170 L CA 1.934 56.760 54.840 -0.023 0.000 0.751 1170 L CB -1.621 40.455 42.059 0.029 0.000 0.889 1170 L HN 0.288 nan 8.230 nan 0.000 0.432 1171 P HA -0.098 nan 4.420 nan 0.000 0.222 1171 P C 2.098 179.305 177.300 -0.156 0.000 1.153 1171 P CA 1.365 64.408 63.100 -0.096 0.000 0.798 1171 P CB 0.162 31.831 31.700 -0.050 0.000 0.796 1172 I N -0.588 119.910 120.570 -0.119 0.000 2.142 1172 I HA -0.215 3.955 4.170 0.000 0.000 0.240 1172 I C 2.737 178.558 176.117 -0.493 0.000 1.078 1172 I CA 1.623 62.817 61.300 -0.176 0.000 1.343 1172 I CB -0.579 37.456 38.000 0.058 0.000 1.046 1172 I HN -0.169 nan 8.210 nan 0.000 0.405 1173 M N -0.003 119.396 119.600 -0.335 0.000 2.229 1173 M HA -0.174 4.307 4.480 0.000 0.000 0.264 1173 M C 2.170 178.097 176.300 -0.622 0.000 1.063 1173 M CA 1.198 56.232 55.300 -0.443 0.000 1.114 1173 M CB -0.349 32.210 32.600 -0.069 0.000 1.387 1173 M HN -0.005 nan 8.290 nan 0.000 0.420 1174 K N 1.171 121.335 120.400 -0.393 0.000 2.360 1174 K HA -0.165 4.155 4.320 0.000 0.000 0.201 1174 K C 1.609 177.981 176.600 -0.379 0.000 1.046 1174 K CA 1.529 57.639 56.287 -0.296 0.000 0.940 1174 K CB -0.246 32.140 32.500 -0.191 0.000 0.748 1174 K HN 0.421 nan 8.250 nan 0.000 0.465 1175 Q N -1.274 118.141 119.800 -0.642 0.000 2.226 1175 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 1175 Q C 0.692 176.525 176.000 -0.280 0.000 0.975 1175 Q CA 1.743 57.234 55.803 -0.520 0.000 0.866 1175 Q CB -0.091 28.206 28.738 -0.735 0.000 0.915 1175 Q HN 0.684 nan 8.270 nan 0.000 0.440 1176 W N -2.806 118.499 121.300 0.008 0.000 2.534 1176 W HA 0.695 5.355 4.660 -0.000 0.000 0.339 1176 W C -0.078 176.428 176.519 -0.022 0.000 0.961 1176 W CA -0.126 57.218 57.345 -0.001 0.000 1.545 1176 W CB 0.247 29.713 29.460 0.010 0.000 1.104 1176 W HN -0.108 nan 8.180 nan 0.000 0.538 1177 A N 0.712 123.568 122.820 0.060 0.000 2.564 1177 A HA 0.612 4.932 4.320 0.000 0.000 0.291 1177 A C -0.986 176.566 177.584 -0.052 0.000 1.102 1177 A CA -1.223 50.832 52.037 0.030 0.000 0.660 1177 A CB 0.935 19.994 19.000 0.098 0.000 1.283 1177 A HN 0.007 nan 8.150 nan 0.000 0.430 1178 K N 0.196 120.532 120.400 -0.106 0.000 2.237 1178 K HA 0.505 4.825 4.320 0.000 0.000 0.270 1178 K C -0.904 175.723 176.600 0.045 0.000 1.015 1178 K CA -0.182 56.071 56.287 -0.058 0.000 0.949 1178 K CB 1.173 33.596 32.500 -0.128 0.000 0.976 1178 K HN 0.359 nan 8.250 nan 0.000 0.472 1179 V N 4.658 124.603 119.914 0.053 0.000 2.459 1179 V HA 0.325 4.446 4.120 0.000 0.000 0.295 1179 V C -0.245 175.891 176.094 0.071 0.000 1.029 1179 V CA -0.875 61.459 62.300 0.057 0.000 0.874 1179 V CB 1.393 33.219 31.823 0.005 0.000 0.985 1179 V HN 0.573 nan 8.190 nan 0.000 0.438 1180 I N 4.371 124.980 120.570 0.065 0.000 2.441 1180 I HA 0.366 4.536 4.170 0.000 0.000 0.295 1180 I C -0.704 175.457 176.117 0.074 0.000 0.994 1180 I CA -0.829 60.488 61.300 0.028 0.000 1.144 1180 I CB 1.650 39.631 38.000 -0.031 0.000 1.314 1180 I HN 0.669 nan 8.210 nan 0.000 0.445 1181 Y N 5.176 125.481 120.300 0.008 0.000 2.335 1181 Y HA 0.304 4.854 4.550 0.000 0.000 0.339 1181 Y C 0.013 175.954 175.900 0.070 0.000 0.987 1181 Y CA -0.728 57.395 58.100 0.037 0.000 1.140 1181 Y CB 0.788 39.318 38.460 0.116 0.000 1.173 1181 Y HN 0.501 nan 8.280 nan 0.000 0.486 1182 D N 5.256 125.239 120.400 -0.695 0.000 2.411 1182 D HA 0.243 4.883 4.640 0.000 0.000 0.225 1182 D C 0.500 176.313 176.300 -0.811 0.000 1.156 1182 D CA 0.275 53.980 54.000 -0.491 0.000 0.874 1182 D CB 1.284 41.820 40.800 -0.439 0.000 1.034 1182 D HN 0.813 nan 8.370 nan 0.000 0.502 1183 A N 2.889 125.420 122.820 -0.482 0.000 2.119 1183 A HA -0.076 4.244 4.320 0.000 0.000 0.216 1183 A C 1.854 179.403 177.584 -0.058 0.000 1.152 1183 A CA 1.562 53.465 52.037 -0.224 0.000 0.708 1183 A CB -0.151 18.923 19.000 0.123 0.000 0.805 1183 A HN 0.609 nan 8.150 nan 0.000 0.460 1184 T N -4.173 110.332 114.554 -0.081 0.000 3.033 1184 T HA 0.057 4.408 4.350 0.000 0.000 0.248 1184 T C 1.625 176.226 174.700 -0.164 0.000 1.040 1184 T CA 1.080 63.115 62.100 -0.108 0.000 1.133 1184 T CB -0.515 68.260 68.868 -0.155 0.000 0.895 1184 T HN 0.562 nan 8.240 nan 0.000 0.465 1185 H N 1.347 120.393 119.070 -0.040 0.000 2.502 1185 H HA 0.260 4.816 4.556 0.000 0.000 0.283 1185 H C 2.376 177.654 175.328 -0.084 0.000 1.015 1185 H CA 1.048 57.049 56.048 -0.077 0.000 1.298 1185 H CB 0.040 29.706 29.762 -0.159 0.000 1.411 1185 H HN 0.283 nan 8.280 nan 0.000 0.556 1186 S N 0.236 115.929 115.700 -0.010 0.000 2.447 1186 S HA -0.100 4.370 4.470 0.000 0.000 0.233 1186 S C 1.950 176.584 174.600 0.056 0.000 1.006 1186 S CA 1.152 59.350 58.200 -0.003 0.000 0.957 1186 S CB -0.047 63.152 63.200 -0.002 0.000 0.773 1186 S HN 0.454 nan 8.310 nan 0.000 0.507 1187 V N -1.289 118.674 119.914 0.083 0.000 3.621 1187 V HA 0.303 4.423 4.120 0.000 0.000 0.285 1187 V C 0.340 176.501 176.094 0.112 0.000 1.346 1187 V CA -0.342 62.033 62.300 0.126 0.000 1.104 1187 V CB -0.608 31.335 31.823 0.199 0.000 0.913 1187 V HN 0.190 nan 8.190 nan 0.000 0.432 1188 Q N 0.998 120.849 119.800 0.085 0.000 2.394 1188 Q HA 0.525 4.865 4.340 0.000 0.000 0.248 1188 Q C -0.722 175.334 176.000 0.092 0.000 0.992 1188 Q CA -0.014 55.841 55.803 0.087 0.000 0.888 1188 Q CB 1.392 30.187 28.738 0.094 0.000 1.257 1188 Q HN 0.547 nan 8.270 nan 0.000 0.462 1189 L N 4.735 126.014 121.223 0.094 0.000 2.283 1189 L HA 0.378 4.719 4.340 0.000 0.000 0.281 1189 L C -2.216 174.710 176.870 0.095 0.000 1.033 1189 L CA -2.321 52.578 54.840 0.098 0.000 0.848 1189 L CB 0.956 43.074 42.059 0.098 0.000 1.226 1189 L HN 0.362 nan 8.230 nan 0.000 0.429 1190 P HA 0.078 nan 4.420 nan 0.000 0.263 1190 P C 0.567 177.928 177.300 0.101 0.000 1.195 1190 P CA 0.634 63.801 63.100 0.112 0.000 0.762 1190 P CB 0.705 32.487 31.700 0.137 0.000 0.799 1199 G N -0.930 107.913 108.800 0.072 0.000 2.402 1199 G HA2 0.534 4.494 3.960 0.000 0.000 0.301 1199 G HA3 0.534 4.494 3.960 0.000 0.000 0.301 1199 G C -1.095 173.860 174.900 0.090 0.000 1.615 1199 G CA -0.676 44.473 45.100 0.081 0.000 0.889 1199 G HN 0.604 nan 8.290 nan 0.000 0.647 1200 M N 2.299 121.981 119.600 0.138 0.000 2.065 1200 M HA 0.309 4.789 4.480 0.000 0.000 0.332 1200 M C 1.408 177.763 176.300 0.091 0.000 0.988 1200 M CA -0.633 54.754 55.300 0.146 0.000 0.944 1200 M CB 1.115 33.921 32.600 0.344 0.000 1.357 1200 M HN 0.821 nan 8.290 nan 0.000 0.388 1201 R N 1.891 122.400 120.500 0.014 0.000 2.139 1201 R HA -0.169 4.172 4.340 0.000 0.000 0.243 1201 R C 1.799 178.073 176.300 -0.043 0.000 1.145 1201 R CA 1.974 58.073 56.100 -0.002 0.000 0.976 1201 R CB 0.244 30.533 30.300 -0.018 0.000 0.866 1201 R HN 0.657 nan 8.270 nan 0.000 0.449 1202 E N -0.374 119.712 120.200 -0.191 0.000 2.409 1202 E HA -0.195 4.155 4.350 0.000 0.000 0.198 1202 E C 0.902 177.303 176.600 -0.332 0.000 1.024 1202 E CA 1.092 57.306 56.400 -0.310 0.000 0.861 1202 E CB -0.170 29.231 29.700 -0.498 0.000 0.788 1202 E HN 0.481 nan 8.360 nan 0.000 0.521 1203 F N 0.376 120.379 119.950 0.088 0.000 2.695 1203 F HA 0.306 4.833 4.527 0.000 0.000 0.303 1203 F C 2.015 177.903 175.800 0.146 0.000 1.091 1203 F CA -0.460 57.601 58.000 0.102 0.000 1.300 1203 F CB 0.092 39.146 39.000 0.089 0.000 1.071 1203 F HN -0.122 nan 8.300 nan 0.000 0.578 1204 I N -0.036 120.693 120.570 0.265 0.000 2.127 1204 I HA -0.358 3.812 4.170 0.000 0.000 0.241 1204 I C 2.459 178.784 176.117 0.346 0.000 1.075 1204 I CA 1.814 63.273 61.300 0.264 0.000 1.334 1204 I CB -0.417 37.678 38.000 0.158 0.000 1.040 1204 I HN 0.189 nan 8.210 nan 0.000 0.405 1205 F N 2.227 122.244 119.950 0.111 0.000 2.102 1205 F HA -0.159 4.368 4.527 0.000 0.000 0.298 1205 F C -0.349 175.508 175.800 0.094 0.000 1.105 1205 F CA 1.035 59.089 58.000 0.090 0.000 1.239 1205 F CB -1.009 38.020 39.000 0.048 0.000 0.991 1205 F HN 0.035 nan 8.300 nan 0.000 0.474 1206 P HA -0.190 nan 4.420 nan 0.000 0.215 1206 P C 1.877 179.198 177.300 0.034 0.000 1.153 1206 P CA 1.566 64.657 63.100 -0.014 0.000 0.853 1206 P CB -0.247 31.495 31.700 0.071 0.000 0.788 1207 L N -1.084 120.243 121.223 0.174 0.000 2.141 1207 L HA -0.092 4.248 4.340 0.000 0.000 0.209 1207 L C 2.645 179.583 176.870 0.114 0.000 1.094 1207 L CA 1.034 55.986 54.840 0.188 0.000 0.763 1207 L CB -0.651 41.642 42.059 0.389 0.000 0.908 1207 L HN -0.083 nan 8.230 nan 0.000 0.437 1208 I N -0.240 120.496 120.570 0.277 0.000 2.546 1208 I HA -0.238 3.932 4.170 0.000 0.000 0.255 1208 I C 2.692 178.874 176.117 0.109 0.000 1.163 1208 I CA 0.912 62.390 61.300 0.296 0.000 1.457 1208 I CB -0.034 38.229 38.000 0.438 0.000 1.092 1208 I HN 0.245 nan 8.210 nan 0.000 0.434 1209 R N 0.617 121.145 120.500 0.046 0.000 2.075 1209 R HA -0.119 4.221 4.340 0.000 0.000 0.232 1209 R C 2.362 178.565 176.300 -0.162 0.000 1.126 1209 R CA 1.382 57.446 56.100 -0.059 0.000 0.963 1209 R CB -0.465 29.728 30.300 -0.178 0.000 0.858 1209 R HN 0.385 nan 8.270 nan 0.000 0.435 1210 A N 1.553 124.198 122.820 -0.292 0.000 1.908 1210 A HA -0.146 4.174 4.320 0.000 0.000 0.218 1210 A C 2.416 179.657 177.584 -0.572 0.000 1.181 1210 A CA 1.769 53.472 52.037 -0.558 0.000 0.627 1210 A CB -0.639 17.772 19.000 -0.981 0.000 0.818 1210 A HN 0.396 nan 8.150 nan 0.000 0.445 1211 A N -0.091 122.466 122.820 -0.439 0.000 1.908 1211 A HA -0.051 4.269 4.320 0.000 0.000 0.218 1211 A C 2.291 179.841 177.584 -0.057 0.000 1.181 1211 A CA 2.392 54.307 52.037 -0.204 0.000 0.627 1211 A CB -1.232 17.569 19.000 -0.332 0.000 0.818 1211 A HN 1.144 nan 8.150 nan 0.000 0.445 1212 V N -2.832 117.080 119.914 -0.002 0.000 2.719 1212 V HA 0.128 4.248 4.120 0.000 0.000 0.252 1212 V C 2.441 178.592 176.094 0.094 0.000 1.065 1212 V CA 1.444 63.783 62.300 0.065 0.000 1.086 1212 V CB -1.249 30.593 31.823 0.032 0.000 0.700 1212 V HN 0.486 nan 8.190 nan 0.000 0.467 1213 A N 0.594 123.417 122.820 0.005 0.000 1.929 1213 A HA -0.015 4.306 4.320 0.000 0.000 0.216 1213 A C 2.349 180.002 177.584 0.115 0.000 1.176 1213 A CA 1.889 53.957 52.037 0.052 0.000 0.628 1213 A CB -0.708 18.253 19.000 -0.065 0.000 0.816 1213 A HN 0.390 nan 8.150 nan 0.000 0.444 1214 V N -0.691 119.204 119.914 -0.032 0.000 2.295 1214 V HA 0.189 4.309 4.120 0.000 0.000 0.246 1214 V C 1.369 177.388 176.094 -0.125 0.000 1.049 1214 V CA 1.549 63.826 62.300 -0.038 0.000 1.024 1214 V CB -1.308 30.478 31.823 -0.061 0.000 0.648 1214 V HN 1.299 nan 8.190 nan 0.000 0.447 1215 G N -0.666 107.980 108.800 -0.255 0.000 3.313 1215 G HA2 0.109 4.069 3.960 0.000 0.000 0.659 1215 G HA3 0.109 4.069 3.960 0.000 0.000 0.659 1215 G C -0.781 173.914 174.900 -0.343 0.000 1.286 1215 G CA -0.657 43.970 45.100 -0.787 0.000 1.077 1215 G HN 1.005 nan 8.290 nan 0.000 0.551 1216 C N 0.269 119.492 119.300 -0.128 0.000 3.285 1216 C HA 0.889 5.350 4.460 0.000 0.000 0.320 1216 C C 0.544 175.617 174.990 0.138 0.000 1.411 1216 C CA -0.558 58.476 59.018 0.027 0.000 1.429 1216 C CB 1.898 29.711 27.740 0.121 0.000 1.812 1216 C HN 0.631 nan 8.230 nan 0.000 0.454 1217 D N 0.211 120.648 120.400 0.061 0.000 2.349 1217 D HA 0.408 5.048 4.640 0.000 0.000 0.214 1217 D C 0.742 176.830 176.300 -0.354 0.000 1.063 1217 D CA 1.164 55.180 54.000 0.025 0.000 0.847 1217 D CB 0.996 41.826 40.800 0.050 0.000 0.933 1217 D HN 1.073 nan 8.370 nan 0.000 0.513 1218 G N 0.117 108.581 108.800 -0.559 0.000 2.349 1218 G HA2 0.414 4.374 3.960 0.000 0.000 0.294 1218 G HA3 0.414 4.374 3.960 0.000 0.000 0.294 1218 G C -1.520 173.110 174.900 -0.450 0.000 1.380 1218 G CA -0.376 44.067 45.100 -1.095 0.000 0.811 1218 G HN 0.058 nan 8.290 nan 0.000 0.519 1219 V N -2.374 117.327 119.914 -0.355 0.000 2.962 1219 V HA 0.909 5.030 4.120 0.000 0.000 0.313 1219 V C -1.210 174.889 176.094 0.008 0.000 1.099 1219 V CA -1.228 61.076 62.300 0.007 0.000 0.971 1219 V CB 1.939 33.879 31.823 0.194 0.000 1.028 1219 V HN 1.432 nan 8.190 nan 0.000 0.430 1220 F N 3.902 123.774 119.950 -0.130 0.000 2.493 1220 F HA 0.910 5.437 4.527 0.000 0.000 0.329 1220 F C -0.674 175.047 175.800 -0.132 0.000 1.126 1220 F CA -1.177 56.736 58.000 -0.143 0.000 0.937 1220 F CB 1.929 40.835 39.000 -0.156 0.000 1.146 1220 F HN 0.643 nan 8.300 nan 0.000 0.442 1221 M N 5.367 124.724 119.600 -0.404 0.000 2.326 1221 M HA 0.337 4.817 4.480 0.000 0.000 0.292 1221 M C -1.054 174.992 176.300 -0.424 0.000 1.081 1221 M CA -0.604 54.535 55.300 -0.269 0.000 0.919 1221 M CB 2.620 35.142 32.600 -0.130 0.000 1.634 1221 M HN 0.521 nan 8.290 nan 0.000 0.451 1222 E N 1.362 121.381 120.200 -0.302 0.000 2.283 1222 E HA 0.468 4.818 4.350 0.000 0.000 0.278 1222 E C -0.571 175.933 176.600 -0.159 0.000 1.027 1222 E CA -0.198 56.048 56.400 -0.257 0.000 0.843 1222 E CB 1.872 31.469 29.700 -0.173 0.000 1.062 1222 E HN 0.517 nan 8.360 nan 0.000 0.401 1223 T N 2.174 116.648 114.554 -0.132 0.000 2.956 1223 T HA 0.214 4.564 4.350 0.000 0.000 0.312 1223 T C -1.809 172.896 174.700 0.009 0.000 1.151 1223 T CA -0.644 61.418 62.100 -0.063 0.000 1.024 1223 T CB 1.147 69.963 68.868 -0.087 0.000 1.140 1223 T HN 0.462 nan 8.240 nan 0.000 0.473 1224 H N 3.750 122.778 119.070 -0.069 0.000 2.894 1224 H HA 0.366 4.922 4.556 0.000 0.000 0.367 1224 H C -2.403 172.905 175.328 -0.033 0.000 1.144 1224 H CA -1.764 54.258 56.048 -0.044 0.000 1.180 1224 H CB 2.836 32.573 29.762 -0.041 0.000 1.758 1224 H HN 0.334 nan 8.280 nan 0.000 0.541 1225 P HA -0.089 nan 4.420 nan 0.000 0.216 1225 P C -0.624 176.754 177.300 0.130 0.000 1.150 1225 P CA 1.414 64.526 63.100 0.019 0.000 0.843 1225 P CB 0.436 32.102 31.700 -0.057 0.000 0.787 1226 E N -2.370 118.036 120.200 0.343 0.000 2.923 1226 E HA 0.139 4.489 4.350 0.000 0.000 0.266 1226 E C -2.126 174.509 176.600 0.058 0.000 1.157 1226 E CA -1.623 54.886 56.400 0.182 0.000 0.795 1226 E CB 1.134 30.907 29.700 0.121 0.000 1.454 1226 E HN 0.033 nan 8.360 nan 0.000 0.386 1227 P HA -0.315 nan 4.420 nan 0.000 0.218 1227 P C 1.223 178.396 177.300 -0.212 0.000 1.154 1227 P CA 1.462 64.444 63.100 -0.197 0.000 0.872 1227 P CB 0.171 31.820 31.700 -0.085 0.000 0.790 1228 E N 0.382 120.515 120.200 -0.113 0.000 2.267 1228 E HA -0.207 4.143 4.350 0.000 0.000 0.197 1228 E C 1.347 177.886 176.600 -0.102 0.000 0.998 1228 E CA 1.170 57.519 56.400 -0.086 0.000 0.830 1228 E CB -0.645 29.027 29.700 -0.046 0.000 0.751 1228 E HN 0.296 nan 8.360 nan 0.000 0.491 1229 K N 0.536 120.859 120.400 -0.129 0.000 2.367 1229 K HA 0.256 4.576 4.320 0.000 0.000 0.194 1229 K C 0.609 177.091 176.600 -0.198 0.000 1.027 1229 K CA 0.170 56.392 56.287 -0.109 0.000 1.075 1229 K CB 0.648 33.133 32.500 -0.026 0.000 0.845 1229 K HN 0.124 nan 8.250 nan 0.000 0.529 1230 A N 1.138 123.712 122.820 -0.411 0.000 2.507 1230 A HA 0.044 4.365 4.320 0.000 0.000 0.235 1230 A C 1.014 178.470 177.584 -0.214 0.000 1.070 1230 A CA 0.100 51.851 52.037 -0.476 0.000 0.768 1230 A CB 0.150 18.816 19.000 -0.556 0.000 1.011 1230 A HN 0.249 nan 8.150 nan 0.000 0.502 1231 L N 0.802 121.915 121.223 -0.182 0.000 2.558 1231 L HA 0.108 4.449 4.340 0.000 0.000 0.225 1231 L C 0.599 177.473 176.870 0.005 0.000 1.128 1231 L CA 0.839 55.576 54.840 -0.172 0.000 0.868 1231 L CB -0.578 41.136 42.059 -0.575 0.000 1.006 1231 L HN 0.807 nan 8.230 nan 0.000 0.454 1232 S N -2.654 113.053 115.700 0.013 0.000 2.533 1232 S HA 0.349 4.819 4.470 0.000 0.000 0.271 1232 S C -0.522 174.087 174.600 0.015 0.000 1.143 1232 S CA -0.810 57.428 58.200 0.063 0.000 0.891 1232 S CB 2.196 65.477 63.200 0.135 0.000 1.105 1232 S HN 0.119 nan 8.310 nan 0.000 0.468 1233 D N 0.486 120.900 120.400 0.023 0.000 2.708 1233 D HA -0.173 4.467 4.640 0.000 0.000 0.236 1233 D C 1.207 177.479 176.300 -0.047 0.000 1.146 1233 D CA 1.073 55.072 54.000 -0.001 0.000 0.662 1233 D CB -1.272 39.526 40.800 -0.004 0.000 1.059 1233 D HN 0.859 nan 8.370 nan 0.000 0.428 1234 A N -0.204 122.582 122.820 -0.056 0.000 1.933 1234 A HA -0.149 4.171 4.320 0.000 0.000 0.218 1234 A C 2.137 179.682 177.584 -0.066 0.000 1.175 1234 A CA 1.932 53.913 52.037 -0.093 0.000 0.628 1234 A CB -0.195 18.754 19.000 -0.085 0.000 0.814 1234 A HN 0.455 nan 8.150 nan 0.000 0.444 1235 S N -1.159 114.521 115.700 -0.033 0.000 2.593 1235 S HA 0.005 4.475 4.470 0.000 0.000 0.217 1235 S C 1.348 175.939 174.600 -0.016 0.000 0.966 1235 S CA 1.073 59.261 58.200 -0.020 0.000 0.914 1235 S CB -0.363 62.838 63.200 0.001 0.000 0.776 1235 S HN 0.768 nan 8.310 nan 0.000 0.523 1236 T N -1.979 112.558 114.554 -0.029 0.000 2.959 1236 T HA 0.229 4.579 4.350 0.000 0.000 0.254 1236 T C 0.451 175.116 174.700 -0.058 0.000 1.003 1236 T CA -0.386 61.694 62.100 -0.034 0.000 0.950 1236 T CB -0.247 68.595 68.868 -0.043 0.000 1.090 1236 T HN 0.258 nan 8.240 nan 0.000 0.503 1237 Q N 1.325 121.085 119.800 -0.067 0.000 2.337 1237 Q HA 0.345 4.685 4.340 0.000 0.000 0.270 1237 Q C -0.744 175.230 176.000 -0.044 0.000 1.002 1237 Q CA -0.404 55.361 55.803 -0.064 0.000 0.888 1237 Q CB 1.125 29.832 28.738 -0.052 0.000 1.222 1237 Q HN 0.332 nan 8.270 nan 0.000 0.400 1238 L N 5.370 126.566 121.223 -0.044 0.000 2.367 1238 L HA 0.252 4.593 4.340 0.000 0.000 0.275 1238 L C -2.350 174.507 176.870 -0.021 0.000 1.129 1238 L CA -1.457 53.360 54.840 -0.038 0.000 0.839 1238 L CB 0.676 42.702 42.059 -0.054 0.000 1.133 1238 L HN 0.377 nan 8.230 nan 0.000 0.453 1239 P HA -0.050 nan 4.420 nan 0.000 0.264 1239 P C 0.420 177.712 177.300 -0.014 0.000 1.193 1239 P CA -0.076 63.021 63.100 -0.004 0.000 0.763 1239 P CB 0.644 32.337 31.700 -0.012 0.000 0.810 1240 L N 4.965 126.185 121.223 -0.005 0.000 2.089 1240 L HA -0.255 4.085 4.340 0.000 0.000 0.213 1240 L C 2.016 178.870 176.870 -0.026 0.000 1.079 1240 L CA 2.542 57.368 54.840 -0.023 0.000 0.758 1240 L CB -1.384 40.657 42.059 -0.030 0.000 0.891 1240 L HN 0.391 nan 8.230 nan 0.000 0.433 1241 S N -1.990 113.697 115.700 -0.021 0.000 2.474 1241 S HA -0.209 4.261 4.470 0.000 0.000 0.235 1241 S C 1.776 176.361 174.600 -0.025 0.000 0.997 1241 S CA 1.030 59.218 58.200 -0.020 0.000 0.949 1241 S CB -0.539 62.651 63.200 -0.016 0.000 0.766 1241 S HN 0.698 nan 8.310 nan 0.000 0.517 1242 Q N -0.192 119.586 119.800 -0.037 0.000 2.425 1242 Q HA 0.253 4.593 4.340 0.000 0.000 0.204 1242 Q C 1.788 177.742 176.000 -0.077 0.000 0.933 1242 Q CA 0.151 55.916 55.803 -0.064 0.000 0.939 1242 Q CB -0.149 28.540 28.738 -0.082 0.000 1.044 1242 Q HN 0.489 nan 8.270 nan 0.000 0.513 1243 L N 1.313 122.510 121.223 -0.044 0.000 2.017 1243 L HA -0.217 4.123 4.340 0.000 0.000 0.208 1243 L C 2.223 179.103 176.870 0.017 0.000 1.073 1243 L CA 2.008 56.833 54.840 -0.025 0.000 0.745 1243 L CB -0.349 41.707 42.059 -0.004 0.000 0.894 1243 L HN 0.204 nan 8.230 nan 0.000 0.432 1244 E N -1.032 119.208 120.200 0.066 0.000 2.085 1244 E HA -0.211 4.139 4.350 0.000 0.000 0.194 1244 E C 2.056 178.734 176.600 0.131 0.000 0.994 1244 E CA 1.309 57.816 56.400 0.179 0.000 0.801 1244 E CB -0.509 29.287 29.700 0.161 0.000 0.743 1244 E HN 0.593 nan 8.360 nan 0.000 0.453 1245 G N 1.179 109.998 108.800 0.032 0.000 2.408 1245 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 1245 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 1245 G C 1.560 176.403 174.900 -0.095 0.000 1.150 1245 G CA 0.637 45.736 45.100 -0.002 0.000 0.776 1245 G HN 0.215 nan 8.290 nan 0.000 0.542 1246 I N 1.026 121.471 120.570 -0.208 0.000 2.226 1246 I HA -0.104 4.067 4.170 0.000 0.000 0.245 1246 I C 2.777 178.819 176.117 -0.125 0.000 1.100 1246 I CA 0.985 62.097 61.300 -0.313 0.000 1.374 1246 I CB -0.864 36.944 38.000 -0.320 0.000 1.057 1246 I HN 0.180 nan 8.210 nan 0.000 0.413 1247 I N 0.752 121.249 120.570 -0.122 0.000 2.226 1247 I HA -0.301 3.869 4.170 0.000 0.000 0.245 1247 I C 2.615 178.535 176.117 -0.328 0.000 1.100 1247 I CA 1.425 62.586 61.300 -0.233 0.000 1.374 1247 I CB -0.320 37.475 38.000 -0.340 0.000 1.057 1247 I HN 0.206 nan 8.210 nan 0.000 0.413 1248 E N 1.587 121.668 120.200 -0.198 0.000 2.077 1248 E HA -0.221 4.129 4.350 0.000 0.000 0.193 1248 E C 2.089 178.683 176.600 -0.010 0.000 0.989 1248 E CA 1.800 58.174 56.400 -0.043 0.000 0.800 1248 E CB -0.196 29.612 29.700 0.179 0.000 0.746 1248 E HN 0.411 nan 8.360 nan 0.000 0.452 1249 A N 1.251 124.097 122.820 0.043 0.000 1.902 1249 A HA -0.137 4.183 4.320 0.000 0.000 0.217 1249 A C 2.389 180.013 177.584 0.066 0.000 1.181 1249 A CA 1.784 53.894 52.037 0.121 0.000 0.623 1249 A CB -1.037 18.175 19.000 0.353 0.000 0.818 1249 A HN 0.559 nan 8.150 nan 0.000 0.443 1250 I N -2.846 117.741 120.570 0.029 0.000 2.439 1250 I HA -0.112 4.058 4.170 0.000 0.000 0.251 1250 I C 2.071 178.086 176.117 -0.169 0.000 1.139 1250 I CA 1.118 62.402 61.300 -0.027 0.000 1.438 1250 I CB -0.495 37.520 38.000 0.026 0.000 1.085 1250 I HN 0.191 nan 8.210 nan 0.000 0.427 1251 L N 1.154 122.250 121.223 -0.213 0.000 2.083 1251 L HA -0.139 4.201 4.340 0.000 0.000 0.209 1251 L C 2.685 179.473 176.870 -0.136 0.000 1.083 1251 L CA 1.538 56.231 54.840 -0.246 0.000 0.752 1251 L CB -0.592 41.344 42.059 -0.205 0.000 0.899 1251 L HN 0.295 nan 8.230 nan 0.000 0.433 1252 E N 0.334 120.492 120.200 -0.070 0.000 2.047 1252 E HA -0.194 4.156 4.350 0.000 0.000 0.191 1252 E C 2.291 178.861 176.600 -0.050 0.000 0.987 1252 E CA 1.184 57.562 56.400 -0.037 0.000 0.799 1252 E CB -0.068 29.633 29.700 0.000 0.000 0.752 1252 E HN 0.449 nan 8.360 nan 0.000 0.449 1253 I N 0.834 121.377 120.570 -0.045 0.000 2.252 1253 I HA -0.263 3.907 4.170 0.000 0.000 0.245 1253 I C 2.734 178.819 176.117 -0.054 0.000 1.102 1253 I CA 0.935 62.210 61.300 -0.042 0.000 1.385 1253 I CB -0.238 37.743 38.000 -0.031 0.000 1.064 1253 I HN 0.043 nan 8.210 nan 0.000 0.414 1254 R N 1.191 121.638 120.500 -0.088 0.000 2.096 1254 R HA -0.282 4.058 4.340 0.000 0.000 0.240 1254 R C 2.244 178.466 176.300 -0.130 0.000 1.139 1254 R CA 2.232 58.282 56.100 -0.083 0.000 0.952 1254 R CB -0.218 29.933 30.300 -0.248 0.000 0.854 1254 R HN 0.227 nan 8.270 nan 0.000 0.436 1255 E N 0.121 120.242 120.200 -0.132 0.000 2.058 1255 E HA -0.168 4.182 4.350 0.000 0.000 0.194 1255 E C 1.832 178.343 176.600 -0.148 0.000 0.997 1255 E CA 1.658 57.980 56.400 -0.131 0.000 0.801 1255 E CB -0.471 29.177 29.700 -0.088 0.000 0.746 1255 E HN 0.222 nan 8.360 nan 0.000 0.450 1256 V N -0.055 119.797 119.914 -0.104 0.000 2.548 1256 V HA -0.080 4.040 4.120 0.000 0.000 0.249 1256 V C 2.024 178.071 176.094 -0.077 0.000 1.055 1256 V CA 1.932 64.186 62.300 -0.077 0.000 1.065 1256 V CB -0.395 31.410 31.823 -0.029 0.000 0.681 1256 V HN 0.448 nan 8.190 nan 0.000 0.462 1257 A N -0.083 122.671 122.820 -0.109 0.000 2.072 1257 A HA -0.067 4.253 4.320 0.000 0.000 0.216 1257 A C 2.454 179.733 177.584 -0.508 0.000 1.156 1257 A CA 1.476 53.458 52.037 -0.092 0.000 0.701 1257 A CB -0.631 18.375 19.000 0.009 0.000 0.816 1257 A HN 0.789 nan 8.150 nan 0.000 0.458 1258 S N 1.693 116.921 115.700 -0.787 0.000 2.402 1258 S HA -0.297 4.173 4.470 0.000 0.000 0.233 1258 S C 1.829 175.975 174.600 -0.757 0.000 1.030 1258 S CA 1.637 59.111 58.200 -1.211 0.000 1.003 1258 S CB -0.629 62.214 63.200 -0.596 0.000 0.813 1258 S HN 0.801 nan 8.310 nan 0.000 0.477 1259 K N 0.332 120.374 120.400 -0.597 0.000 2.442 1259 K HA -0.078 4.242 4.320 0.000 0.000 0.198 1259 K C 1.042 177.281 176.600 -0.600 0.000 1.042 1259 K CA 1.186 57.126 56.287 -0.578 0.000 0.958 1259 K CB -0.509 31.592 32.500 -0.664 0.000 0.766 1259 K HN 0.593 nan 8.250 nan 0.000 0.474 1260 Y N 0.163 120.349 120.300 -0.190 0.000 2.458 1260 Y HA 0.183 4.733 4.550 0.000 0.000 0.256 1260 Y C 0.099 176.034 175.900 0.059 0.000 1.159 1260 Y CA -1.000 57.061 58.100 -0.065 0.000 1.261 1260 Y CB 0.114 38.541 38.460 -0.055 0.000 1.119 1260 Y HN -0.088 nan 8.280 nan 0.000 0.524 1261 Y N 2.258 122.601 120.300 0.072 0.000 2.620 1261 Y HA -0.002 4.548 4.550 0.000 0.000 0.330 1261 Y C 0.520 176.441 175.900 0.035 0.000 1.186 1261 Y CA -0.764 57.365 58.100 0.048 0.000 1.467 1261 Y CB 0.419 38.893 38.460 0.023 0.000 1.262 1261 Y HN 0.098 nan 8.280 nan 0.000 0.550 1262 E N 1.349 121.662 120.200 0.188 0.000 2.373 1262 E HA 0.130 4.480 4.350 0.000 0.000 0.263 1262 E C -0.467 176.172 176.600 0.066 0.000 1.073 1262 E CA -0.236 56.224 56.400 0.100 0.000 0.894 1262 E CB 0.568 30.305 29.700 0.062 0.000 1.008 1262 E HN 0.393 nan 8.360 nan 0.000 0.420 1263 T N 2.738 117.318 114.554 0.044 0.000 2.749 1263 T HA 0.319 4.670 4.350 0.000 0.000 0.295 1263 T C 0.778 175.480 174.700 0.003 0.000 0.936 1263 T CA -0.534 61.581 62.100 0.025 0.000 1.060 1263 T CB -0.250 68.632 68.868 0.023 0.000 0.904 1263 T HN 0.392 nan 8.240 nan 0.000 0.500 1264 I N 0.000 120.562 120.570 -0.014 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 1264 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494