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 2a2i_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG GLGDKSGGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI 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 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.676 176.600 0.126 0.000 1.382 1002 E CA 0.000 56.458 56.400 0.096 0.000 0.976 1002 E CB 0.000 29.755 29.700 0.092 0.000 0.812 1003 K N 2.874 123.341 120.400 0.112 0.000 2.412 1003 K HA 0.191 4.512 4.320 0.000 0.000 0.284 1003 K C -0.511 176.182 176.600 0.156 0.000 1.046 1003 K CA -0.153 56.210 56.287 0.127 0.000 0.999 1003 K CB 0.204 32.761 32.500 0.096 0.000 0.941 1003 K HN 0.468 nan 8.250 nan 0.000 0.474 1004 F N 4.857 124.810 119.950 0.006 0.000 2.471 1004 F HA 0.160 4.688 4.527 0.000 0.000 0.353 1004 F C -0.274 175.476 175.800 -0.083 0.000 1.113 1004 F CA -0.603 57.384 58.000 -0.023 0.000 1.262 1004 F CB 0.539 39.516 39.000 -0.038 0.000 1.146 1004 F HN 0.399 nan 8.300 nan 0.000 0.578 1005 L N 6.255 127.106 121.223 -0.619 0.000 2.295 1005 L HA 0.566 4.906 4.340 0.000 0.000 0.285 1005 L C -1.246 175.263 176.870 -0.602 0.000 1.035 1005 L CA -0.469 54.078 54.840 -0.488 0.000 0.806 1005 L CB 1.561 43.394 42.059 -0.377 0.000 1.214 1005 L HN 0.373 nan 8.230 nan 0.000 0.426 1006 V N 6.754 126.383 119.914 -0.476 0.000 2.409 1006 V HA 0.425 4.545 4.120 0.000 0.000 0.290 1006 V C -0.132 175.796 176.094 -0.276 0.000 1.017 1006 V CA -0.418 61.639 62.300 -0.404 0.000 0.841 1006 V CB 1.455 32.927 31.823 -0.585 0.000 1.003 1006 V HN 0.555 nan 8.190 nan 0.000 0.426 1007 I N 4.656 125.086 120.570 -0.233 0.000 2.321 1007 I HA 0.798 4.969 4.170 0.000 0.000 0.291 1007 I C 0.344 176.224 176.117 -0.395 0.000 0.998 1007 I CA -0.041 61.111 61.300 -0.248 0.000 1.227 1007 I CB 1.458 39.347 38.000 -0.185 0.000 1.368 1007 I HN 0.696 nan 8.210 nan 0.000 0.466 1008 A N 4.579 127.194 122.820 -0.342 0.000 2.606 1008 A HA 0.989 5.309 4.320 0.000 0.000 0.293 1008 A C -0.475 176.803 177.584 -0.511 0.000 1.082 1008 A CA -0.222 51.571 52.037 -0.407 0.000 0.685 1008 A CB 1.949 20.839 19.000 -0.184 0.000 1.284 1008 A HN 0.921 nan 8.150 nan 0.000 0.408 1009 G N -0.065 108.411 108.800 -0.540 0.000 2.337 1009 G HA2 0.534 4.494 3.960 0.000 0.000 0.298 1009 G HA3 0.534 4.494 3.960 0.000 0.000 0.298 1009 G C -3.564 171.084 174.900 -0.419 0.000 1.335 1009 G CA -0.225 44.451 45.100 -0.707 0.000 0.875 1009 G HN 0.731 nan 8.290 nan 0.000 0.579 1010 P HA 0.214 nan 4.420 nan 0.000 0.275 1010 P C 1.371 178.642 177.300 -0.048 0.000 1.227 1010 P CA 0.043 63.089 63.100 -0.090 0.000 0.781 1010 P CB 1.595 33.280 31.700 -0.024 0.000 0.906 1011 C N 3.368 122.685 119.300 0.028 0.000 2.376 1011 C HA -0.046 4.414 4.460 0.000 0.000 0.275 1011 C C 1.283 176.343 174.990 0.117 0.000 1.200 1011 C CA 1.790 60.856 59.018 0.080 0.000 1.756 1011 C CB -1.383 26.427 27.740 0.116 0.000 2.050 1011 C HN 0.706 nan 8.230 nan 0.000 0.460 1012 A N -0.714 122.207 122.820 0.169 0.000 2.354 1012 A HA 0.713 5.033 4.320 0.000 0.000 0.321 1012 A C -0.327 177.425 177.584 0.280 0.000 1.125 1012 A CA -0.608 51.577 52.037 0.246 0.000 0.799 1012 A CB 0.505 19.741 19.000 0.393 0.000 1.293 1012 A HN 0.434 nan 8.150 nan 0.000 0.452 1013 I N 2.194 122.975 120.570 0.352 0.000 2.270 1013 I HA 0.034 4.204 4.170 0.000 0.000 0.294 1013 I C 0.845 177.273 176.117 0.519 0.000 1.164 1013 I CA 0.232 61.773 61.300 0.401 0.000 1.680 1013 I CB -0.284 37.982 38.000 0.443 0.000 1.494 1013 I HN 0.844 nan 8.210 nan 0.000 0.767 1014 E N 2.525 122.945 120.200 0.367 0.000 2.209 1014 E HA -0.123 4.227 4.350 0.000 0.000 0.196 1014 E C 0.552 177.382 176.600 0.384 0.000 0.993 1014 E CA 0.730 57.298 56.400 0.280 0.000 0.819 1014 E CB 0.067 29.793 29.700 0.045 0.000 0.745 1014 E HN 0.712 nan 8.360 nan 0.000 0.477 1015 S N -1.530 114.373 115.700 0.338 0.000 2.633 1015 S HA 0.063 4.534 4.470 0.000 0.000 0.271 1015 S C 0.116 174.876 174.600 0.266 0.000 1.112 1015 S CA -0.818 57.558 58.200 0.295 0.000 0.828 1015 S CB 1.327 64.617 63.200 0.150 0.000 1.086 1015 S HN 0.077 nan 8.310 nan 0.000 0.461 1016 E N 0.510 120.849 120.200 0.231 0.000 2.268 1016 E HA -0.144 4.206 4.350 0.000 0.000 0.195 1016 E C 1.544 178.182 176.600 0.064 0.000 0.995 1016 E CA 1.327 57.767 56.400 0.066 0.000 0.836 1016 E CB -0.085 29.581 29.700 -0.057 0.000 0.763 1016 E HN 0.714 nan 8.360 nan 0.000 0.491 1017 E N 0.211 120.458 120.200 0.078 0.000 2.047 1017 E HA -0.205 4.145 4.350 0.000 0.000 0.191 1017 E C 2.177 178.806 176.600 0.048 0.000 0.987 1017 E CA 0.910 57.342 56.400 0.053 0.000 0.799 1017 E CB -0.115 29.613 29.700 0.046 0.000 0.752 1017 E HN 0.282 nan 8.360 nan 0.000 0.449 1018 L N 0.697 121.951 121.223 0.052 0.000 2.042 1018 L HA -0.178 4.162 4.340 0.000 0.000 0.210 1018 L C 2.107 179.012 176.870 0.058 0.000 1.076 1018 L CA 1.445 56.292 54.840 0.010 0.000 0.749 1018 L CB -0.552 41.503 42.059 -0.006 0.000 0.893 1018 L HN 0.216 nan 8.230 nan 0.000 0.432 1019 L N -0.737 120.562 121.223 0.127 0.000 1.989 1019 L HA -0.237 4.103 4.340 0.000 0.000 0.211 1019 L C 2.473 179.381 176.870 0.063 0.000 1.071 1019 L CA 1.929 56.887 54.840 0.197 0.000 0.749 1019 L CB -0.972 41.178 42.059 0.152 0.000 0.890 1019 L HN 0.259 nan 8.230 nan 0.000 0.431 1020 L N -0.965 120.294 121.223 0.059 0.000 2.131 1020 L HA -0.252 4.088 4.340 0.000 0.000 0.210 1020 L C 2.583 179.503 176.870 0.083 0.000 1.092 1020 L CA 1.233 56.160 54.840 0.145 0.000 0.759 1020 L CB -0.548 41.592 42.059 0.136 0.000 0.903 1020 L HN 0.320 nan 8.230 nan 0.000 0.435 1021 K N 0.152 120.574 120.400 0.036 0.000 2.025 1021 K HA -0.143 4.178 4.320 0.000 0.000 0.207 1021 K C 1.987 178.555 176.600 -0.052 0.000 1.049 1021 K CA 1.396 57.679 56.287 -0.007 0.000 0.933 1021 K CB 0.078 32.568 32.500 -0.017 0.000 0.714 1021 K HN 0.081 nan 8.250 nan 0.000 0.438 1022 V N 0.501 120.411 119.914 -0.006 0.000 2.379 1022 V HA -0.114 4.006 4.120 0.000 0.000 0.245 1022 V C 2.394 178.478 176.094 -0.017 0.000 1.044 1022 V CA 1.968 64.283 62.300 0.026 0.000 1.036 1022 V CB -0.777 31.125 31.823 0.132 0.000 0.664 1022 V HN 0.583 nan 8.190 nan 0.000 0.453 1023 G N -0.373 108.363 108.800 -0.106 0.000 2.442 1023 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 1023 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 1023 G C 1.505 175.705 174.900 -1.166 0.000 1.141 1023 G CA 1.068 45.816 45.100 -0.586 0.000 0.763 1023 G HN 0.586 nan 8.290 nan 0.000 0.554 1024 E N 0.165 119.740 120.200 -1.042 0.000 2.058 1024 E HA -0.212 4.138 4.350 0.000 0.000 0.194 1024 E C 2.299 178.634 176.600 -0.441 0.000 0.997 1024 E CA 1.521 57.442 56.400 -0.798 0.000 0.801 1024 E CB -0.140 29.441 29.700 -0.198 0.000 0.746 1024 E HN 0.428 nan 8.360 nan 0.000 0.450 1025 E N 0.699 120.726 120.200 -0.289 0.000 2.072 1025 E HA -0.136 4.214 4.350 0.000 0.000 0.191 1025 E C 1.940 178.402 176.600 -0.231 0.000 0.985 1025 E CA 1.261 57.546 56.400 -0.192 0.000 0.801 1025 E CB -0.265 29.365 29.700 -0.117 0.000 0.750 1025 E HN 0.426 nan 8.360 nan 0.000 0.452 1026 I N 0.257 120.672 120.570 -0.259 0.000 2.361 1026 I HA -0.223 3.947 4.170 0.000 0.000 0.251 1026 I C 2.229 178.084 176.117 -0.437 0.000 1.133 1026 I CA 1.076 62.192 61.300 -0.307 0.000 1.413 1026 I CB -0.260 37.673 38.000 -0.110 0.000 1.073 1026 I HN 0.084 nan 8.210 nan 0.000 0.424 1027 K N 1.608 121.773 120.400 -0.393 0.000 2.057 1027 K HA -0.190 4.130 4.320 0.000 0.000 0.206 1027 K C 2.197 178.660 176.600 -0.228 0.000 1.050 1027 K CA 1.490 57.609 56.287 -0.280 0.000 0.935 1027 K CB -0.322 32.035 32.500 -0.238 0.000 0.715 1027 K HN 0.071 nan 8.250 nan 0.000 0.439 1028 R N 0.138 120.508 120.500 -0.217 0.000 2.083 1028 R HA -0.087 4.253 4.340 0.000 0.000 0.237 1028 R C 2.195 178.379 176.300 -0.194 0.000 1.137 1028 R CA 1.809 57.812 56.100 -0.160 0.000 0.951 1028 R CB -0.373 29.849 30.300 -0.130 0.000 0.851 1028 R HN 0.250 nan 8.270 nan 0.000 0.434 1029 L N 0.653 121.726 121.223 -0.250 0.000 2.141 1029 L HA -0.132 4.208 4.340 0.000 0.000 0.209 1029 L C 2.599 179.319 176.870 -0.251 0.000 1.094 1029 L CA 1.447 56.168 54.840 -0.200 0.000 0.763 1029 L CB -0.481 41.508 42.059 -0.116 0.000 0.908 1029 L HN 0.373 nan 8.230 nan 0.000 0.437 1030 S N -1.052 114.331 115.700 -0.528 0.000 2.423 1030 S HA -0.128 4.342 4.470 0.000 0.000 0.231 1030 S C 1.753 176.358 174.600 0.008 0.000 1.014 1030 S CA 0.681 58.741 58.200 -0.233 0.000 0.965 1030 S CB -0.172 62.906 63.200 -0.204 0.000 0.785 1030 S HN 0.366 nan 8.310 nan 0.000 0.495 1031 E N 1.572 121.727 120.200 -0.074 0.000 2.158 1031 E HA 0.037 4.387 4.350 0.000 0.000 0.191 1031 E C 1.916 178.474 176.600 -0.071 0.000 0.982 1031 E CA 0.763 57.136 56.400 -0.044 0.000 0.823 1031 E CB -0.194 29.470 29.700 -0.060 0.000 0.766 1031 E HN 0.721 nan 8.360 nan 0.000 0.468 1032 K N -0.108 120.193 120.400 -0.166 0.000 2.029 1032 K HA 0.007 4.328 4.320 0.000 0.000 0.205 1032 K C 0.355 176.784 176.600 -0.285 0.000 1.042 1032 K CA 0.431 56.522 56.287 -0.327 0.000 0.949 1032 K CB 0.013 32.133 32.500 -0.633 0.000 0.740 1032 K HN -0.052 nan 8.250 nan 0.000 0.442 1033 F N 2.487 122.520 119.950 0.138 0.000 2.626 1033 F HA 0.196 4.723 4.527 0.000 0.000 0.353 1033 F C 0.933 176.867 175.800 0.222 0.000 1.230 1033 F CA -0.334 57.788 58.000 0.202 0.000 1.298 1033 F CB 0.560 39.752 39.000 0.320 0.000 1.670 1033 F HN -0.034 nan 8.300 nan 0.000 0.633 1034 K N 0.920 121.466 120.400 0.244 0.000 2.362 1034 K HA -0.145 4.175 4.320 0.000 0.000 0.200 1034 K C 1.867 178.581 176.600 0.190 0.000 1.046 1034 K CA 0.937 57.339 56.287 0.193 0.000 0.952 1034 K CB 0.029 32.595 32.500 0.111 0.000 0.753 1034 K HN 0.517 nan 8.250 nan 0.000 0.466 1035 E N 0.762 121.083 120.200 0.201 0.000 2.502 1035 E HA -0.018 4.332 4.350 0.000 0.000 0.194 1035 E C -0.046 176.651 176.600 0.160 0.000 1.062 1035 E CA 0.250 56.744 56.400 0.156 0.000 0.867 1035 E CB 0.181 29.960 29.700 0.131 0.000 0.888 1035 E HN -0.090 nan 8.360 nan 0.000 0.510 1036 V N 1.500 121.529 119.914 0.191 0.000 2.581 1036 V HA 0.233 4.353 4.120 0.000 0.000 0.303 1036 V C -0.227 175.896 176.094 0.049 0.000 1.041 1036 V CA -0.865 61.475 62.300 0.068 0.000 0.907 1036 V CB 1.782 33.538 31.823 -0.110 0.000 0.994 1036 V HN 0.163 nan 8.190 nan 0.000 0.442 1037 E N 3.348 123.515 120.200 -0.056 0.000 2.109 1037 E HA 0.426 4.777 4.350 0.000 0.000 0.278 1037 E C -1.501 175.034 176.600 -0.108 0.000 0.954 1037 E CA -0.462 55.945 56.400 0.011 0.000 0.779 1037 E CB 0.708 30.418 29.700 0.017 0.000 1.093 1037 E HN 0.496 nan 8.360 nan 0.000 0.401 1038 F N 3.008 122.986 119.950 0.047 0.000 2.385 1038 F HA 0.362 4.890 4.527 0.001 0.000 0.336 1038 F C -0.082 175.731 175.800 0.022 0.000 1.100 1038 F CA -0.563 57.453 58.000 0.028 0.000 1.116 1038 F CB 1.580 40.612 39.000 0.053 0.000 1.166 1038 F HN 0.149 nan 8.300 nan 0.000 0.511 1039 V N 4.194 124.205 119.914 0.161 0.000 2.524 1039 V HA 0.209 4.329 4.120 0.000 0.000 0.297 1039 V C -0.806 175.357 176.094 0.115 0.000 1.035 1039 V CA -1.024 61.342 62.300 0.109 0.000 0.867 1039 V CB 1.553 33.375 31.823 -0.003 0.000 1.004 1039 V HN 0.553 nan 8.190 nan 0.000 0.426 1040 F N 5.740 125.704 119.950 0.024 0.000 2.467 1040 F HA 0.515 5.042 4.527 0.000 0.000 0.362 1040 F C 0.305 176.093 175.800 -0.019 0.000 1.090 1040 F CA 0.323 58.320 58.000 -0.006 0.000 1.202 1040 F CB 0.498 39.503 39.000 0.008 0.000 1.113 1040 F HN 0.400 nan 8.300 nan 0.000 0.541 1041 K N 4.640 124.696 120.400 -0.573 0.000 2.316 1041 K HA 0.597 4.917 4.320 0.000 0.000 0.251 1041 K C -1.646 174.694 176.600 -0.433 0.000 0.934 1041 K CA -0.486 55.589 56.287 -0.352 0.000 0.802 1041 K CB 1.820 34.119 32.500 -0.336 0.000 1.171 1041 K HN 0.672 nan 8.250 nan 0.000 0.426 1042 S N 1.388 117.031 115.700 -0.095 0.000 2.583 1042 S HA 0.237 4.707 4.470 0.000 0.000 0.294 1042 S C -1.703 172.959 174.600 0.103 0.000 1.121 1042 S CA -0.539 57.667 58.200 0.010 0.000 0.910 1042 S CB 0.827 64.092 63.200 0.109 0.000 1.102 1042 S HN 0.507 nan 8.310 nan 0.000 0.451 1043 S N 3.957 119.703 115.700 0.076 0.000 2.499 1043 S HA 0.303 4.773 4.470 0.000 0.000 0.275 1043 S C 0.996 175.627 174.600 0.051 0.000 1.257 1043 S CA -0.508 57.685 58.200 -0.011 0.000 1.050 1043 S CB 0.041 63.215 63.200 -0.043 0.000 0.937 1043 S HN 0.692 nan 8.310 nan 0.000 0.490 1044 F N 0.701 120.753 119.950 0.170 0.000 2.661 1044 F HA 0.381 4.909 4.527 0.000 0.000 0.298 1044 F C 0.435 176.311 175.800 0.127 0.000 1.137 1044 F CA -0.299 57.808 58.000 0.179 0.000 1.454 1044 F CB -0.115 38.981 39.000 0.160 0.000 1.103 1044 F HN 0.442 nan 8.300 nan 0.000 0.577 1045 D N 0.130 120.358 120.400 -0.287 0.000 2.937 1045 D HA 0.217 4.857 4.640 0.000 0.000 0.215 1045 D C -1.523 174.590 176.300 -0.312 0.000 1.274 1045 D CA -0.648 53.227 54.000 -0.209 0.000 0.869 1045 D CB 1.243 42.009 40.800 -0.056 0.000 1.675 1045 D HN -0.161 nan 8.370 nan 0.000 0.538 1046 K N 2.944 123.188 120.400 -0.260 0.000 2.231 1046 K HA 0.537 4.857 4.320 0.000 0.000 0.255 1046 K C 0.348 176.775 176.600 -0.287 0.000 1.108 1046 K CA -0.391 55.762 56.287 -0.222 0.000 0.997 1046 K CB 0.944 33.383 32.500 -0.103 0.000 1.549 1046 K HN 0.445 nan 8.250 nan 0.000 0.419 1047 A N 2.569 125.096 122.820 -0.488 0.000 2.238 1047 A HA -0.069 4.252 4.320 0.000 0.000 0.208 1047 A C 0.930 178.402 177.584 -0.186 0.000 1.177 1047 A CA 0.509 52.304 52.037 -0.403 0.000 0.804 1047 A CB -0.629 17.958 19.000 -0.688 0.000 0.823 1047 A HN 0.810 nan 8.150 nan 0.000 0.482 1048 N N -1.472 117.159 118.700 -0.115 0.000 2.377 1048 N HA 0.122 4.862 4.740 0.000 0.000 0.259 1048 N C -0.279 175.254 175.510 0.039 0.000 1.332 1048 N CA -0.760 52.301 53.050 0.018 0.000 0.877 1048 N CB 0.502 39.081 38.487 0.153 0.000 1.299 1048 N HN -0.063 nan 8.380 nan 0.000 0.501 1049 R N 0.565 121.059 120.500 -0.011 0.000 2.811 1049 R HA 0.062 4.402 4.340 0.000 0.000 0.265 1049 R C 0.934 177.249 176.300 0.025 0.000 1.026 1049 R CA 0.115 56.222 56.100 0.012 0.000 1.142 1049 R CB 0.390 30.689 30.300 -0.003 0.000 1.027 1049 R HN 0.204 nan 8.270 nan 0.000 0.465 1050 S N 0.180 115.903 115.700 0.039 0.000 2.371 1050 S HA -0.081 4.389 4.470 0.000 0.000 0.224 1050 S C 1.020 175.621 174.600 0.002 0.000 1.029 1050 S CA 0.909 59.127 58.200 0.030 0.000 0.978 1050 S CB 0.065 63.290 63.200 0.042 0.000 0.833 1050 S HN 0.632 nan 8.310 nan 0.000 0.466 1051 S N 0.080 115.783 115.700 0.004 0.000 2.525 1051 S HA 0.392 4.862 4.470 0.000 0.000 0.290 1051 S C 0.731 175.288 174.600 -0.072 0.000 1.152 1051 S CA -0.702 57.484 58.200 -0.023 0.000 1.072 1051 S CB 0.979 64.200 63.200 0.036 0.000 1.027 1051 S HN 0.173 nan 8.310 nan 0.000 0.500 1052 I N 4.108 124.566 120.570 -0.186 0.000 2.567 1052 I HA -0.045 4.125 4.170 0.000 0.000 0.257 1052 I C 1.423 177.417 176.117 -0.204 0.000 1.184 1052 I CA 1.827 62.989 61.300 -0.230 0.000 1.451 1052 I CB -0.315 37.486 38.000 -0.332 0.000 1.089 1052 I HN 0.862 nan 8.210 nan 0.000 0.441 1053 H N -1.130 117.945 119.070 0.008 0.000 2.551 1053 H HA 0.244 4.800 4.556 0.000 0.000 0.266 1053 H C 1.122 176.469 175.328 0.033 0.000 0.977 1053 H CA 0.030 56.088 56.048 0.017 0.000 1.163 1053 H CB 0.025 29.798 29.762 0.019 0.000 1.381 1053 H HN 0.198 nan 8.280 nan 0.000 0.581 1054 S N 0.497 116.266 115.700 0.114 0.000 2.632 1054 S HA 0.067 4.538 4.470 0.000 0.000 0.267 1054 S C -0.195 174.474 174.600 0.115 0.000 1.276 1054 S CA -0.774 57.495 58.200 0.116 0.000 0.998 1054 S CB 0.634 63.886 63.200 0.087 0.000 0.953 1054 S HN 0.223 nan 8.310 nan 0.000 0.547 1055 F N 1.808 121.761 119.950 0.005 0.000 2.538 1055 F HA 0.175 4.702 4.527 0.000 0.000 0.371 1055 F C 1.305 177.083 175.800 -0.036 0.000 1.087 1055 F CA 0.311 58.298 58.000 -0.020 0.000 1.250 1055 F CB 0.407 39.398 39.000 -0.016 0.000 1.110 1055 F HN 0.553 nan 8.300 nan 0.000 0.570 1056 R N 2.999 122.979 120.500 -0.867 0.000 2.167 1056 R HA 0.473 4.813 4.340 0.000 0.000 0.195 1056 R C 0.480 176.237 176.300 -0.906 0.000 1.027 1056 R CA 0.181 55.887 56.100 -0.658 0.000 1.114 1056 R CB 0.310 30.386 30.300 -0.373 0.000 1.075 1056 R HN 0.886 nan 8.270 nan 0.000 0.538 1057 G N -0.793 107.225 108.800 -1.303 0.000 2.356 1057 G HA2 -0.041 3.919 3.960 0.000 0.000 0.288 1057 G HA3 -0.041 3.919 3.960 0.000 0.000 0.288 1057 G C -1.178 173.374 174.900 -0.579 0.000 1.302 1057 G CA -0.839 43.768 45.100 -0.822 0.000 0.887 1057 G HN 0.312 nan 8.290 nan 0.000 0.521 1058 H N 0.029 119.115 119.070 0.026 0.000 2.542 1058 H HA 0.514 5.070 4.556 0.000 0.000 0.283 1058 H C 1.117 176.491 175.328 0.078 0.000 1.059 1058 H CA 0.934 56.970 56.048 -0.020 0.000 1.162 1058 H CB 0.723 30.318 29.762 -0.280 0.000 1.539 1058 H HN 1.700 nan 8.280 nan 0.000 0.543 1059 G N 0.308 109.238 108.800 0.218 0.000 2.663 1059 G HA2 -0.214 3.747 3.960 0.000 0.000 0.686 1059 G HA3 -0.214 3.747 3.960 0.000 0.000 0.686 1059 G C 0.294 175.341 174.900 0.246 0.000 1.246 1059 G CA -0.307 44.931 45.100 0.231 0.000 0.795 1059 G HN 0.190 nan 8.290 nan 0.000 0.627 1060 L N 0.972 122.246 121.223 0.085 0.000 1.989 1060 L HA -0.051 4.290 4.340 0.000 0.000 0.211 1060 L C 2.482 179.279 176.870 -0.122 0.000 1.071 1060 L CA 3.314 57.958 54.840 -0.326 0.000 0.749 1060 L CB -1.012 40.823 42.059 -0.374 0.000 0.890 1060 L HN 1.021 nan 8.230 nan 0.000 0.431 1061 E N -0.985 119.231 120.200 0.026 0.000 2.035 1061 E HA -0.351 3.999 4.350 0.000 0.000 0.204 1061 E C 2.267 178.930 176.600 0.105 0.000 1.025 1061 E CA 2.257 58.694 56.400 0.061 0.000 0.835 1061 E CB -0.574 29.185 29.700 0.097 0.000 0.764 1061 E HN 0.553 nan 8.360 nan 0.000 0.457 1062 Y N 0.629 120.967 120.300 0.063 0.000 2.128 1062 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 1062 Y C 2.194 178.159 175.900 0.108 0.000 1.154 1062 Y CA 2.328 60.480 58.100 0.087 0.000 1.149 1062 Y CB -0.851 37.689 38.460 0.133 0.000 0.976 1062 Y HN 0.170 nan 8.280 nan 0.000 0.505 1063 G N -0.520 108.456 108.800 0.295 0.000 2.446 1063 G HA2 -0.281 3.680 3.960 0.000 0.000 0.217 1063 G HA3 -0.281 3.680 3.960 0.000 0.000 0.217 1063 G C 1.716 176.679 174.900 0.105 0.000 1.168 1063 G CA 1.663 46.922 45.100 0.263 0.000 0.771 1063 G HN 0.377 nan 8.290 nan 0.000 0.551 1064 V N 0.968 120.897 119.914 0.025 0.000 2.343 1064 V HA -0.174 3.946 4.120 0.000 0.000 0.247 1064 V C 2.667 178.744 176.094 -0.028 0.000 1.051 1064 V CA 2.327 64.624 62.300 -0.005 0.000 1.036 1064 V CB -0.440 31.349 31.823 -0.056 0.000 0.654 1064 V HN 0.494 nan 8.190 nan 0.000 0.451 1065 K N 0.418 120.776 120.400 -0.069 0.000 2.057 1065 K HA -0.171 4.149 4.320 0.000 0.000 0.207 1065 K C 2.181 178.689 176.600 -0.153 0.000 1.049 1065 K CA 1.597 57.818 56.287 -0.110 0.000 0.931 1065 K CB -0.343 32.075 32.500 -0.137 0.000 0.714 1065 K HN 0.411 nan 8.250 nan 0.000 0.440 1066 A N 1.253 123.940 122.820 -0.223 0.000 1.898 1066 A HA -0.100 4.220 4.320 0.000 0.000 0.216 1066 A C 2.125 179.663 177.584 -0.076 0.000 1.181 1066 A CA 1.279 53.197 52.037 -0.199 0.000 0.620 1066 A CB -0.604 18.259 19.000 -0.229 0.000 0.819 1066 A HN 0.326 nan 8.150 nan 0.000 0.442 1067 L N -1.051 120.170 121.223 -0.004 0.000 2.046 1067 L HA -0.161 4.179 4.340 0.000 0.000 0.208 1067 L C 2.767 179.625 176.870 -0.019 0.000 1.077 1067 L CA 1.698 56.559 54.840 0.035 0.000 0.747 1067 L CB -0.438 41.693 42.059 0.120 0.000 0.896 1067 L HN 0.471 nan 8.230 nan 0.000 0.432 1068 R N 0.584 121.067 120.500 -0.028 0.000 2.120 1068 R HA -0.224 4.116 4.340 0.000 0.000 0.234 1068 R C 2.289 178.548 176.300 -0.067 0.000 1.123 1068 R CA 1.435 57.513 56.100 -0.037 0.000 0.975 1068 R CB 0.008 30.286 30.300 -0.037 0.000 0.866 1068 R HN 0.033 nan 8.270 nan 0.000 0.446 1069 K N 0.131 120.477 120.400 -0.090 0.000 2.097 1069 K HA -0.044 4.276 4.320 0.000 0.000 0.205 1069 K C 1.764 178.283 176.600 -0.134 0.000 1.050 1069 K CA 1.420 57.638 56.287 -0.115 0.000 0.938 1069 K CB -0.280 32.148 32.500 -0.119 0.000 0.718 1069 K HN 0.064 nan 8.250 nan 0.000 0.442 1070 V N 1.329 121.166 119.914 -0.128 0.000 2.295 1070 V HA -0.237 3.883 4.120 0.000 0.000 0.246 1070 V C 2.462 178.525 176.094 -0.052 0.000 1.049 1070 V CA 2.199 64.426 62.300 -0.122 0.000 1.024 1070 V CB -0.507 31.049 31.823 -0.445 0.000 0.648 1070 V HN 0.454 nan 8.190 nan 0.000 0.447 1071 K N 0.060 120.423 120.400 -0.062 0.000 2.057 1071 K HA -0.254 4.067 4.320 0.000 0.000 0.207 1071 K C 2.184 178.761 176.600 -0.038 0.000 1.049 1071 K CA 2.061 58.338 56.287 -0.016 0.000 0.931 1071 K CB -0.131 32.369 32.500 0.000 0.000 0.714 1071 K HN 0.559 nan 8.250 nan 0.000 0.440 1072 E N 0.349 120.502 120.200 -0.078 0.000 2.072 1072 E HA -0.210 4.140 4.350 0.000 0.000 0.191 1072 E C 1.877 178.376 176.600 -0.169 0.000 0.985 1072 E CA 1.256 57.596 56.400 -0.100 0.000 0.801 1072 E CB 0.121 29.760 29.700 -0.100 0.000 0.750 1072 E HN 0.395 nan 8.360 nan 0.000 0.452 1073 E N -1.276 118.753 120.200 -0.284 0.000 2.158 1073 E HA -0.103 4.248 4.350 0.000 0.000 0.191 1073 E C 0.867 177.044 176.600 -0.704 0.000 0.982 1073 E CA 0.720 56.791 56.400 -0.548 0.000 0.823 1073 E CB 0.188 29.412 29.700 -0.795 0.000 0.766 1073 E HN 0.233 nan 8.360 nan 0.000 0.468 1074 F N -1.143 118.749 119.950 -0.096 0.000 2.728 1074 F HA 0.363 4.890 4.527 0.000 0.000 0.314 1074 F C 1.225 176.991 175.800 -0.057 0.000 1.094 1074 F CA 0.336 58.285 58.000 -0.085 0.000 1.217 1074 F CB 1.224 40.155 39.000 -0.116 0.000 1.056 1074 F HN 0.063 nan 8.300 nan 0.000 0.577 1075 G N 1.679 110.524 108.800 0.075 0.000 2.221 1075 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 1075 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 1075 G C -0.399 174.552 174.900 0.086 0.000 1.041 1075 G CA -0.204 44.931 45.100 0.059 0.000 0.807 1075 G HN 0.125 nan 8.290 nan 0.000 0.502 1076 L N -0.013 121.271 121.223 0.101 0.000 2.322 1076 L HA 0.527 4.867 4.340 0.000 0.000 0.279 1076 L C 0.974 177.909 176.870 0.108 0.000 1.036 1076 L CA -0.819 54.089 54.840 0.112 0.000 0.807 1076 L CB 1.296 43.422 42.059 0.111 0.000 1.226 1076 L HN 0.178 nan 8.230 nan 0.000 0.433 1077 K N 2.861 123.336 120.400 0.124 0.000 2.319 1077 K HA 0.387 4.707 4.320 0.000 0.000 0.265 1077 K C -0.700 175.985 176.600 0.141 0.000 1.000 1077 K CA -0.250 56.103 56.287 0.111 0.000 0.943 1077 K CB 0.750 33.309 32.500 0.098 0.000 0.950 1077 K HN 0.328 nan 8.250 nan 0.000 0.485 1078 I N 0.893 121.537 120.570 0.123 0.000 2.689 1078 I HA 0.265 4.435 4.170 0.000 0.000 0.299 1078 I C 0.005 176.192 176.117 0.117 0.000 1.059 1078 I CA -0.421 60.973 61.300 0.157 0.000 1.055 1078 I CB 1.956 40.043 38.000 0.145 0.000 1.243 1078 I HN 0.584 nan 8.210 nan 0.000 0.425 1079 T N 2.899 117.527 114.554 0.123 0.000 2.933 1079 T HA 0.649 4.999 4.350 0.000 0.000 0.305 1079 T C -1.024 173.736 174.700 0.099 0.000 1.092 1079 T CA -0.214 61.936 62.100 0.084 0.000 1.008 1079 T CB 1.759 70.653 68.868 0.043 0.000 1.102 1079 T HN 0.844 nan 8.240 nan 0.000 0.469 1080 T N 2.241 116.850 114.554 0.092 0.000 2.802 1080 T HA 0.550 4.900 4.350 0.000 0.000 0.311 1080 T C -2.059 172.651 174.700 0.016 0.000 1.405 1080 T CA -0.699 61.453 62.100 0.088 0.000 1.016 1080 T CB 1.488 70.475 68.868 0.199 0.000 1.352 1080 T HN 0.810 nan 8.240 nan 0.000 0.498 1081 D N 2.369 122.708 120.400 -0.102 0.000 2.217 1081 D HA 0.558 5.198 4.640 0.000 0.000 0.248 1081 D C 0.249 176.267 176.300 -0.471 0.000 1.008 1081 D CA -0.685 53.172 54.000 -0.238 0.000 0.914 1081 D CB 1.036 41.694 40.800 -0.236 0.000 1.182 1081 D HN 0.787 nan 8.370 nan 0.000 0.451 1082 I N -2.567 117.717 120.570 -0.476 0.000 2.750 1082 I HA 0.420 4.590 4.170 0.000 0.000 0.308 1082 I C -0.090 175.565 176.117 -0.770 0.000 1.016 1082 I CA -0.872 60.116 61.300 -0.521 0.000 1.098 1082 I CB 2.240 40.112 38.000 -0.214 0.000 1.279 1082 I HN 0.326 nan 8.210 nan 0.000 0.454 1083 H N 1.775 120.802 119.070 -0.072 0.000 3.255 1083 H HA 0.457 5.014 4.556 0.000 0.000 0.256 1083 H C -0.398 174.907 175.328 -0.039 0.000 1.049 1083 H CA -0.007 56.010 56.048 -0.052 0.000 1.202 1083 H CB 1.118 30.859 29.762 -0.035 0.000 1.497 1083 H HN 0.665 nan 8.280 nan 0.000 0.503 1084 E N -0.066 120.097 120.200 -0.063 0.000 2.383 1084 E HA 0.277 4.627 4.350 0.000 0.000 0.275 1084 E C 0.131 176.632 176.600 -0.166 0.000 0.918 1084 E CA -0.408 55.966 56.400 -0.042 0.000 0.764 1084 E CB 2.591 32.355 29.700 0.108 0.000 1.252 1084 E HN -0.162 nan 8.360 nan 0.000 0.449 1085 S N 1.281 116.978 115.700 -0.006 0.000 2.365 1085 S HA -0.178 4.292 4.470 0.000 0.000 0.225 1085 S C 1.605 176.211 174.600 0.011 0.000 1.039 1085 S CA 1.849 60.059 58.200 0.015 0.000 1.033 1085 S CB -0.296 62.959 63.200 0.092 0.000 0.887 1085 S HN 0.737 nan 8.310 nan 0.000 0.447 1086 W N 1.999 123.326 121.300 0.045 0.000 2.387 1086 W HA -0.134 4.526 4.660 0.000 0.000 0.272 1086 W C 1.190 177.728 176.519 0.033 0.000 1.224 1086 W CA 0.897 58.263 57.345 0.035 0.000 1.210 1086 W CB -0.899 28.581 29.460 0.032 0.000 1.125 1086 W HN 0.424 nan 8.180 nan 0.000 0.572 1087 Q N 0.869 120.234 119.800 -0.725 0.000 2.378 1087 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 1087 Q C 2.690 178.540 176.000 -0.249 0.000 0.954 1087 Q CA 1.221 56.618 55.803 -0.676 0.000 0.901 1087 Q CB -0.325 27.929 28.738 -0.807 0.000 0.981 1087 Q HN 0.314 nan 8.270 nan 0.000 0.483 1088 A N 1.715 124.446 122.820 -0.148 0.000 1.908 1088 A HA -0.284 4.036 4.320 0.000 0.000 0.218 1088 A C 1.970 179.541 177.584 -0.022 0.000 1.181 1088 A CA 1.711 53.711 52.037 -0.061 0.000 0.627 1088 A CB -0.453 18.530 19.000 -0.029 0.000 0.818 1088 A HN 0.421 nan 8.150 nan 0.000 0.445 1089 E N -0.417 119.786 120.200 0.005 0.000 2.017 1089 E HA -0.146 4.204 4.350 0.000 0.000 0.193 1089 E C -0.474 176.135 176.600 0.016 0.000 0.997 1089 E CA 1.369 57.784 56.400 0.026 0.000 0.804 1089 E CB -0.556 29.178 29.700 0.057 0.000 0.757 1089 E HN 0.498 nan 8.360 nan 0.000 0.448 1090 P HA -0.115 nan 4.420 nan 0.000 0.217 1090 P C 1.668 178.948 177.300 -0.035 0.000 1.150 1090 P CA 1.012 64.111 63.100 -0.003 0.000 0.832 1090 P CB -0.017 31.688 31.700 0.009 0.000 0.787 1091 V N 1.103 120.981 119.914 -0.061 0.000 2.407 1091 V HA -0.199 3.921 4.120 0.000 0.000 0.248 1091 V C 2.804 178.902 176.094 0.007 0.000 1.055 1091 V CA 2.080 64.360 62.300 -0.034 0.000 1.049 1091 V CB -1.708 30.111 31.823 -0.005 0.000 0.662 1091 V HN 0.105 nan 8.190 nan 0.000 0.455 1092 A N -0.543 122.281 122.820 0.007 0.000 2.178 1092 A HA -0.216 4.104 4.320 0.000 0.000 0.218 1092 A C 2.054 179.651 177.584 0.021 0.000 1.157 1092 A CA 1.501 53.550 52.037 0.019 0.000 0.689 1092 A CB -0.461 18.550 19.000 0.019 0.000 0.787 1092 A HN 0.671 nan 8.150 nan 0.000 0.465 1093 E N -1.270 118.939 120.200 0.014 0.000 2.347 1093 E HA -0.013 4.337 4.350 0.000 0.000 0.196 1093 E C 1.491 178.101 176.600 0.016 0.000 1.008 1093 E CA 0.969 57.377 56.400 0.013 0.000 0.852 1093 E CB 0.132 29.836 29.700 0.008 0.000 0.783 1093 E HN 0.445 nan 8.360 nan 0.000 0.505 1094 V N -0.397 119.531 119.914 0.023 0.000 3.350 1094 V HA 0.319 4.440 4.120 0.000 0.000 0.246 1094 V C -0.005 176.119 176.094 0.050 0.000 1.363 1094 V CA 0.330 62.648 62.300 0.031 0.000 1.162 1094 V CB 0.867 32.708 31.823 0.029 0.000 0.947 1094 V HN 0.092 nan 8.190 nan 0.000 0.454 1095 A N 0.673 123.527 122.820 0.057 0.000 2.409 1095 A HA 0.289 4.609 4.320 0.000 0.000 0.267 1095 A C 0.771 178.391 177.584 0.060 0.000 1.127 1095 A CA 0.274 52.353 52.037 0.069 0.000 0.795 1095 A CB -0.014 19.031 19.000 0.075 0.000 1.061 1095 A HN 0.536 nan 8.150 nan 0.000 0.502 1096 D N 1.567 122.006 120.400 0.065 0.000 2.249 1096 D HA 0.063 4.703 4.640 0.000 0.000 0.205 1096 D C 0.133 176.472 176.300 0.066 0.000 0.962 1096 D CA 1.368 55.406 54.000 0.063 0.000 0.860 1096 D CB 0.276 41.116 40.800 0.066 0.000 0.955 1096 D HN 0.564 nan 8.370 nan 0.000 0.505 1097 I N 1.539 122.144 120.570 0.059 0.000 2.478 1097 I HA 0.277 4.448 4.170 0.000 0.000 0.287 1097 I C -0.486 175.660 176.117 0.048 0.000 1.042 1097 I CA -0.618 60.716 61.300 0.056 0.000 1.067 1097 I CB 2.688 40.696 38.000 0.013 0.000 1.233 1097 I HN -0.311 nan 8.210 nan 0.000 0.431 1098 I N 5.702 126.300 120.570 0.047 0.000 2.315 1098 I HA 0.240 4.410 4.170 0.000 0.000 0.291 1098 I C 0.087 176.209 176.117 0.008 0.000 1.006 1098 I CA -0.300 61.016 61.300 0.025 0.000 1.265 1098 I CB 1.391 39.402 38.000 0.017 0.000 1.387 1098 I HN 0.599 nan 8.210 nan 0.000 0.475 1099 Q N 6.637 126.426 119.800 -0.017 0.000 2.241 1099 Q HA 0.434 4.774 4.340 0.000 0.000 0.254 1099 Q C -1.222 174.724 176.000 -0.091 0.000 0.917 1099 Q CA -0.724 55.051 55.803 -0.046 0.000 0.919 1099 Q CB 1.500 30.215 28.738 -0.038 0.000 1.237 1099 Q HN 0.478 nan 8.270 nan 0.000 0.434 1100 I N 6.072 126.589 120.570 -0.088 0.000 2.339 1100 I HA 0.359 4.529 4.170 0.000 0.000 0.290 1100 I C -2.202 173.843 176.117 -0.120 0.000 0.994 1100 I CA -2.706 58.537 61.300 -0.094 0.000 1.191 1100 I CB 0.875 38.843 38.000 -0.054 0.000 1.343 1100 I HN 0.556 nan 8.210 nan 0.000 0.458 1101 P HA 0.057 nan 4.420 nan 0.000 0.267 1101 P C 0.650 177.863 177.300 -0.145 0.000 1.200 1101 P CA 0.111 63.124 63.100 -0.145 0.000 0.772 1101 P CB 0.877 32.546 31.700 -0.051 0.000 0.855 1102 A N 2.512 125.168 122.820 -0.273 0.000 1.892 1102 A HA -0.223 4.097 4.320 0.000 0.000 0.218 1102 A C 1.665 179.234 177.584 -0.025 0.000 1.188 1102 A CA 1.790 53.666 52.037 -0.268 0.000 0.631 1102 A CB -1.638 17.097 19.000 -0.440 0.000 0.822 1102 A HN 0.510 nan 8.150 nan 0.000 0.447 1103 F N -0.332 119.647 119.950 0.048 0.000 2.451 1103 F HA 0.030 4.557 4.527 0.000 0.000 0.299 1103 F C 1.556 177.473 175.800 0.195 0.000 1.101 1103 F CA 0.421 58.547 58.000 0.210 0.000 1.436 1103 F CB -0.508 38.560 39.000 0.115 0.000 1.074 1103 F HN 0.102 nan 8.300 nan 0.000 0.553 1104 L N -0.523 120.859 121.223 0.265 0.000 2.769 1104 L HA 0.100 4.440 4.340 0.000 0.000 0.240 1104 L C 1.856 178.798 176.870 0.120 0.000 1.163 1104 L CA -0.077 54.865 54.840 0.170 0.000 0.962 1104 L CB -0.668 41.456 42.059 0.109 0.000 1.258 1104 L HN 0.224 nan 8.230 nan 0.000 0.513 1105 C N -1.394 117.983 119.300 0.128 0.000 2.430 1105 C HA 0.020 4.480 4.460 0.000 0.000 0.288 1105 C C 2.219 177.260 174.990 0.085 0.000 1.448 1105 C CA -0.073 58.982 59.018 0.061 0.000 1.784 1105 C CB -0.826 26.904 27.740 -0.016 0.000 1.776 1105 C HN 0.453 nan 8.230 nan 0.000 0.547 1106 R N -0.097 120.487 120.500 0.141 0.000 2.397 1106 R HA 0.163 4.503 4.340 0.000 0.000 0.241 1106 R C 0.182 176.511 176.300 0.049 0.000 0.914 1106 R CA 0.120 56.277 56.100 0.096 0.000 1.071 1106 R CB -0.148 30.229 30.300 0.128 0.000 1.116 1106 R HN 0.581 nan 8.270 nan 0.000 0.524 1107 Q N 1.381 121.213 119.800 0.053 0.000 2.381 1107 Q HA 0.074 4.415 4.340 0.000 0.000 0.243 1107 Q C 0.793 176.806 176.000 0.022 0.000 1.154 1107 Q CA 0.277 56.101 55.803 0.034 0.000 0.899 1107 Q CB 0.759 29.524 28.738 0.045 0.000 1.396 1107 Q HN 0.038 nan 8.270 nan 0.000 0.485 1108 T N 1.629 116.188 114.554 0.008 0.000 2.653 1108 T HA -0.181 4.169 4.350 0.000 0.000 0.268 1108 T C 0.908 175.618 174.700 0.016 0.000 1.035 1108 T CA 1.745 63.845 62.100 -0.001 0.000 1.154 1108 T CB 0.083 68.937 68.868 -0.023 0.000 0.862 1108 T HN 0.485 nan 8.240 nan 0.000 0.441 1109 D N 0.614 121.029 120.400 0.025 0.000 2.144 1109 D HA -0.020 4.621 4.640 0.000 0.000 0.199 1109 D C 2.035 178.357 176.300 0.036 0.000 0.984 1109 D CA 0.493 54.515 54.000 0.038 0.000 0.834 1109 D CB -0.403 40.424 40.800 0.045 0.000 0.955 1109 D HN 0.192 nan 8.370 nan 0.000 0.465 1110 L N 0.602 121.841 121.223 0.028 0.000 2.027 1110 L HA -0.087 4.254 4.340 0.000 0.000 0.206 1110 L C 2.260 179.137 176.870 0.011 0.000 1.074 1110 L CA 1.263 56.111 54.840 0.013 0.000 0.745 1110 L CB -0.493 41.570 42.059 0.008 0.000 0.898 1110 L HN -0.014 nan 8.230 nan 0.000 0.433 1111 L N -1.529 119.704 121.223 0.018 0.000 2.012 1111 L HA -0.253 4.087 4.340 0.000 0.000 0.210 1111 L C 2.449 179.341 176.870 0.038 0.000 1.073 1111 L CA 0.817 55.670 54.840 0.022 0.000 0.748 1111 L CB -0.680 41.392 42.059 0.021 0.000 0.891 1111 L HN 0.282 nan 8.230 nan 0.000 0.431 1112 L N -0.103 121.150 121.223 0.050 0.000 2.046 1112 L HA -0.155 4.185 4.340 0.000 0.000 0.208 1112 L C 2.773 179.677 176.870 0.056 0.000 1.077 1112 L CA 2.031 56.915 54.840 0.073 0.000 0.747 1112 L CB -1.322 40.791 42.059 0.089 0.000 0.896 1112 L HN 0.184 nan 8.230 nan 0.000 0.432 1113 A N -0.904 121.941 122.820 0.042 0.000 1.940 1113 A HA -0.160 4.160 4.320 0.000 0.000 0.219 1113 A C 2.471 180.069 177.584 0.023 0.000 1.176 1113 A CA 1.874 53.931 52.037 0.033 0.000 0.631 1113 A CB -0.804 18.210 19.000 0.023 0.000 0.814 1113 A HN 0.414 nan 8.150 nan 0.000 0.446 1114 A N -0.220 122.611 122.820 0.017 0.000 1.873 1114 A HA 0.231 4.551 4.320 0.000 0.000 0.215 1114 A C 2.532 180.132 177.584 0.028 0.000 1.186 1114 A CA 1.931 53.977 52.037 0.015 0.000 0.616 1114 A CB -1.103 17.902 19.000 0.009 0.000 0.823 1114 A HN 1.070 nan 8.150 nan 0.000 0.442 1115 A N 1.137 123.978 122.820 0.036 0.000 1.908 1115 A HA -0.221 4.099 4.320 0.000 0.000 0.218 1115 A C 2.060 179.664 177.584 0.033 0.000 1.181 1115 A CA 2.094 54.155 52.037 0.040 0.000 0.627 1115 A CB -0.614 18.419 19.000 0.054 0.000 0.818 1115 A HN 0.717 nan 8.150 nan 0.000 0.445 1116 K N 0.051 120.471 120.400 0.033 0.000 2.504 1116 K HA -0.078 4.242 4.320 0.000 0.000 0.195 1116 K C 1.441 178.055 176.600 0.022 0.000 1.036 1116 K CA 1.591 57.893 56.287 0.025 0.000 0.984 1116 K CB -0.737 31.779 32.500 0.027 0.000 0.788 1116 K HN 0.496 nan 8.250 nan 0.000 0.488 1117 T N -2.910 111.659 114.554 0.025 0.000 3.035 1117 T HA 0.115 4.465 4.350 0.000 0.000 0.268 1117 T C 1.659 176.373 174.700 0.024 0.000 1.109 1117 T CA 0.703 62.817 62.100 0.024 0.000 1.119 1117 T CB -0.273 68.609 68.868 0.024 0.000 0.900 1117 T HN 0.506 nan 8.240 nan 0.000 0.503 1118 G N 1.346 110.160 108.800 0.024 0.000 2.176 1118 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 1118 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 1118 G C 0.298 175.217 174.900 0.033 0.000 0.979 1118 G CA -0.086 45.029 45.100 0.024 0.000 0.641 1118 G HN 0.624 nan 8.290 nan 0.000 0.530 1119 R N 0.639 121.161 120.500 0.037 0.000 2.577 1119 R HA 0.733 5.073 4.340 0.000 0.000 0.269 1119 R C 0.834 177.172 176.300 0.062 0.000 1.084 1119 R CA 0.178 56.308 56.100 0.049 0.000 1.163 1119 R CB 0.266 30.595 30.300 0.047 0.000 1.100 1119 R HN 0.678 nan 8.270 nan 0.000 0.547 1120 A N 0.911 123.784 122.820 0.088 0.000 2.386 1120 A HA 0.415 4.736 4.320 0.000 0.000 0.248 1120 A C -0.281 177.380 177.584 0.128 0.000 1.082 1120 A CA -0.362 51.754 52.037 0.130 0.000 0.789 1120 A CB 0.552 19.687 19.000 0.224 0.000 1.025 1120 A HN 0.340 nan 8.150 nan 0.000 0.490 1121 V N 2.271 122.271 119.914 0.145 0.000 2.588 1121 V HA 0.395 4.515 4.120 0.000 0.000 0.304 1121 V C -0.495 175.702 176.094 0.172 0.000 1.042 1121 V CA -0.818 61.551 62.300 0.115 0.000 0.877 1121 V CB 1.818 33.680 31.823 0.066 0.000 0.996 1121 V HN 0.930 nan 8.190 nan 0.000 0.425 1122 N N 3.502 122.270 118.700 0.113 0.000 2.443 1122 N HA 0.490 5.231 4.740 0.000 0.000 0.269 1122 N C -1.203 174.313 175.510 0.009 0.000 0.985 1122 N CA -0.275 52.835 53.050 0.100 0.000 0.921 1122 N CB 1.851 40.347 38.487 0.015 0.000 1.195 1122 N HN 0.385 nan 8.380 nan 0.000 0.492 1123 V N 4.204 124.121 119.914 0.006 0.000 2.370 1123 V HA 0.355 4.475 4.120 0.000 0.000 0.279 1123 V C 0.236 176.268 176.094 -0.103 0.000 1.029 1123 V CA -0.843 61.429 62.300 -0.047 0.000 0.870 1123 V CB 1.070 32.877 31.823 -0.026 0.000 0.984 1123 V HN 0.472 nan 8.190 nan 0.000 0.451 1124 K N 3.933 124.234 120.400 -0.166 0.000 2.339 1124 K HA 0.179 4.500 4.320 0.000 0.000 0.286 1124 K C 0.089 176.557 176.600 -0.221 0.000 1.050 1124 K CA -0.218 55.925 56.287 -0.239 0.000 0.956 1124 K CB 0.757 33.066 32.500 -0.319 0.000 0.990 1124 K HN 0.642 nan 8.250 nan 0.000 0.475 1125 K N 1.676 121.942 120.400 -0.223 0.000 2.412 1125 K HA 0.085 4.405 4.320 0.000 0.000 0.284 1125 K C 0.296 176.681 176.600 -0.359 0.000 1.046 1125 K CA -0.112 56.028 56.287 -0.246 0.000 0.999 1125 K CB 0.407 32.781 32.500 -0.209 0.000 0.941 1125 K HN 0.687 nan 8.250 nan 0.000 0.474 1126 G N 3.293 111.784 108.800 -0.514 0.000 2.414 1126 G HA2 -0.090 3.870 3.960 0.000 0.000 0.236 1126 G HA3 -0.090 3.870 3.960 0.000 0.000 0.236 1126 G C 0.170 174.588 174.900 -0.803 0.000 1.293 1126 G CA -0.417 44.134 45.100 -0.916 0.000 0.869 1126 G HN 0.823 nan 8.290 nan 0.000 0.556 1127 Q N 0.849 120.346 119.800 -0.506 0.000 2.439 1127 Q HA -0.062 4.279 4.340 0.000 0.000 0.211 1127 Q C 1.624 177.545 176.000 -0.132 0.000 0.978 1127 Q CA 1.391 57.072 55.803 -0.203 0.000 0.897 1127 Q CB -0.199 28.556 28.738 0.028 0.000 0.956 1127 Q HN 0.849 nan 8.270 nan 0.000 0.483 1128 F N -2.952 117.010 119.950 0.019 0.000 2.695 1128 F HA 0.349 4.876 4.527 0.000 0.000 0.303 1128 F C 0.275 176.051 175.800 -0.039 0.000 1.091 1128 F CA -0.857 57.143 58.000 -0.000 0.000 1.300 1128 F CB 0.141 39.149 39.000 0.013 0.000 1.071 1128 F HN -0.114 nan 8.300 nan 0.000 0.578 1129 L N 2.007 123.040 121.223 -0.316 0.000 2.312 1129 L HA 0.727 5.067 4.340 0.000 0.000 0.281 1129 L C 0.232 176.945 176.870 -0.262 0.000 1.070 1129 L CA -1.142 53.572 54.840 -0.209 0.000 0.805 1129 L CB 1.066 42.934 42.059 -0.319 0.000 1.174 1129 L HN 0.206 nan 8.230 nan 0.000 0.434 1130 A N 6.660 129.284 122.820 -0.327 0.000 2.322 1130 A HA 0.547 4.867 4.320 0.000 0.000 0.269 1130 A C -1.706 175.453 177.584 -0.708 0.000 1.094 1130 A CA -1.028 50.610 52.037 -0.666 0.000 0.807 1130 A CB -0.114 18.294 19.000 -0.986 0.000 1.047 1130 A HN 0.732 nan 8.150 nan 0.000 0.487 1131 P HA -0.183 nan 4.420 nan 0.000 0.216 1131 P C 0.958 178.243 177.300 -0.025 0.000 1.150 1131 P CA 1.947 64.852 63.100 -0.325 0.000 0.837 1131 P CB -0.234 31.340 31.700 -0.210 0.000 0.786 1132 W N 0.524 121.955 121.300 0.219 0.000 2.595 1132 W HA 0.067 4.728 4.660 0.001 0.000 0.257 1132 W C 1.027 177.568 176.519 0.038 0.000 1.267 1132 W CA 0.464 57.997 57.345 0.313 0.000 1.300 1132 W CB -1.736 27.865 29.460 0.235 0.000 1.120 1132 W HN -0.136 nan 8.180 nan 0.000 0.618 1133 D N 0.934 121.305 120.400 -0.049 0.000 2.349 1133 D HA -0.075 4.565 4.640 0.000 0.000 0.224 1133 D C 1.828 178.067 176.300 -0.102 0.000 1.029 1133 D CA 1.589 55.559 54.000 -0.050 0.000 0.879 1133 D CB -0.107 40.661 40.800 -0.053 0.000 0.906 1133 D HN 0.367 nan 8.370 nan 0.000 0.528 1134 T N -1.973 112.536 114.554 -0.074 0.000 3.088 1134 T HA -0.022 4.328 4.350 0.000 0.000 0.259 1134 T C 1.737 176.336 174.700 -0.169 0.000 1.122 1134 T CA 0.229 62.303 62.100 -0.043 0.000 1.095 1134 T CB 0.320 69.246 68.868 0.098 0.000 0.930 1134 T HN 0.036 nan 8.240 nan 0.000 0.508 1135 K N 1.504 121.560 120.400 -0.573 0.000 2.063 1135 K HA -0.152 4.169 4.320 0.000 0.000 0.208 1135 K C 1.921 178.240 176.600 -0.468 0.000 1.048 1135 K CA 1.544 57.218 56.287 -1.022 0.000 0.928 1135 K CB -0.188 31.306 32.500 -1.677 0.000 0.713 1135 K HN 0.206 nan 8.250 nan 0.000 0.442 1136 N N 0.362 118.877 118.700 -0.308 0.000 2.309 1136 N HA -0.105 4.635 4.740 0.000 0.000 0.182 1136 N C 1.715 177.155 175.510 -0.118 0.000 1.018 1136 N CA 0.865 53.806 53.050 -0.181 0.000 0.876 1136 N CB -0.064 38.346 38.487 -0.129 0.000 0.972 1136 N HN 0.029 nan 8.380 nan 0.000 0.434 1137 V N 0.527 120.383 119.914 -0.097 0.000 2.358 1137 V HA -0.138 3.982 4.120 0.000 0.000 0.246 1137 V C 2.378 178.454 176.094 -0.029 0.000 1.047 1137 V CA 1.074 63.346 62.300 -0.047 0.000 1.035 1137 V CB -0.428 31.377 31.823 -0.030 0.000 0.658 1137 V HN 0.046 nan 8.190 nan 0.000 0.452 1138 V N -0.072 119.822 119.914 -0.033 0.000 2.427 1138 V HA -0.264 3.856 4.120 0.000 0.000 0.248 1138 V C 2.442 178.536 176.094 0.001 0.000 1.051 1138 V CA 2.194 64.497 62.300 0.006 0.000 1.048 1138 V CB -0.552 31.302 31.823 0.052 0.000 0.666 1138 V HN 0.654 nan 8.190 nan 0.000 0.456 1139 E N 0.343 120.517 120.200 -0.042 0.000 2.085 1139 E HA -0.264 4.087 4.350 0.000 0.000 0.194 1139 E C 2.273 178.891 176.600 0.030 0.000 0.994 1139 E CA 1.407 57.797 56.400 -0.016 0.000 0.801 1139 E CB -0.023 29.637 29.700 -0.067 0.000 0.743 1139 E HN 0.577 nan 8.360 nan 0.000 0.453 1140 K N 0.195 120.589 120.400 -0.010 0.000 2.032 1140 K HA -0.149 4.171 4.320 0.000 0.000 0.209 1140 K C 2.328 178.986 176.600 0.097 0.000 1.048 1140 K CA 1.308 57.596 56.287 0.001 0.000 0.927 1140 K CB -0.174 32.306 32.500 -0.035 0.000 0.712 1140 K HN 0.211 nan 8.250 nan 0.000 0.441 1141 L N 1.156 122.418 121.223 0.066 0.000 2.046 1141 L HA -0.213 4.127 4.340 0.000 0.000 0.208 1141 L C 2.375 179.299 176.870 0.091 0.000 1.077 1141 L CA 1.420 56.304 54.840 0.074 0.000 0.747 1141 L CB -0.360 41.726 42.059 0.046 0.000 0.896 1141 L HN 0.157 nan 8.230 nan 0.000 0.432 1142 K N -0.524 119.929 120.400 0.088 0.000 2.057 1142 K HA -0.216 4.105 4.320 0.000 0.000 0.207 1142 K C 2.089 178.755 176.600 0.110 0.000 1.049 1142 K CA 1.584 57.919 56.287 0.080 0.000 0.931 1142 K CB -0.304 32.237 32.500 0.069 0.000 0.714 1142 K HN 0.119 nan 8.250 nan 0.000 0.440 1143 F N 1.198 121.145 119.950 -0.004 0.000 2.161 1143 F HA -0.125 4.403 4.527 0.000 0.000 0.300 1143 F C 1.864 177.665 175.800 0.001 0.000 1.089 1143 F CA 1.644 59.642 58.000 -0.003 0.000 1.282 1143 F CB -0.255 38.742 39.000 -0.006 0.000 1.010 1143 F HN -0.011 nan 8.300 nan 0.000 0.485 1144 G N -1.160 107.782 108.800 0.237 0.000 2.920 1144 G HA2 0.280 4.240 3.960 0.000 0.000 0.208 1144 G HA3 0.280 4.240 3.960 0.000 0.000 0.208 1144 G C 1.272 176.192 174.900 0.034 0.000 1.159 1144 G CA 0.354 45.533 45.100 0.131 0.000 0.784 1144 G HN 0.949 nan 8.290 nan 0.000 0.535 1145 G N -1.454 107.351 108.800 0.008 0.000 2.176 1145 G HA2 0.110 4.071 3.960 0.000 0.000 0.232 1145 G HA3 0.110 4.071 3.960 0.000 0.000 0.232 1145 G C 0.522 175.429 174.900 0.011 0.000 0.986 1145 G CA 0.123 45.219 45.100 -0.006 0.000 0.643 1145 G HN 1.326 nan 8.290 nan 0.000 0.522 1146 A N -0.094 122.742 122.820 0.026 0.000 2.450 1146 A HA 0.686 5.007 4.320 0.000 0.000 0.255 1146 A C 1.057 178.650 177.584 0.014 0.000 1.096 1146 A CA 1.136 53.188 52.037 0.025 0.000 0.778 1146 A CB 0.355 19.375 19.000 0.033 0.000 1.031 1146 A HN 0.412 nan 8.150 nan 0.000 0.494 1147 K N 0.534 120.939 120.400 0.008 0.000 2.367 1147 K HA 0.119 4.440 4.320 0.000 0.000 0.195 1147 K C 0.228 176.814 176.600 -0.024 0.000 1.060 1147 K CA 0.428 56.713 56.287 -0.003 0.000 1.022 1147 K CB 0.677 33.178 32.500 0.002 0.000 0.894 1147 K HN 0.800 nan 8.250 nan 0.000 0.540 1148 E N 1.703 121.888 120.200 -0.025 0.000 2.235 1148 E HA 0.308 4.659 4.350 0.000 0.000 0.252 1148 E C -1.348 175.186 176.600 -0.110 0.000 0.886 1148 E CA -0.329 56.020 56.400 -0.085 0.000 0.767 1148 E CB 0.809 30.505 29.700 -0.008 0.000 1.205 1148 E HN 0.035 nan 8.360 nan 0.000 0.421 1149 I N 4.233 124.663 120.570 -0.234 0.000 2.509 1149 I HA 0.392 4.562 4.170 0.000 0.000 0.293 1149 I C -1.162 174.756 176.117 -0.330 0.000 1.020 1149 I CA -0.901 60.304 61.300 -0.159 0.000 1.088 1149 I CB 1.362 39.330 38.000 -0.055 0.000 1.267 1149 I HN 0.494 nan 8.210 nan 0.000 0.430 1150 Y N 5.455 125.758 120.300 0.004 0.000 2.462 1150 Y HA 0.647 5.197 4.550 0.001 0.000 0.346 1150 Y C -0.545 175.345 175.900 -0.017 0.000 0.976 1150 Y CA -0.807 57.288 58.100 -0.009 0.000 1.044 1150 Y CB 1.921 40.368 38.460 -0.022 0.000 1.230 1150 Y HN 0.263 nan 8.280 nan 0.000 0.455 1151 L N 2.818 124.123 121.223 0.136 0.000 2.333 1151 L HA 0.560 4.900 4.340 0.000 0.000 0.280 1151 L C -0.622 176.260 176.870 0.020 0.000 1.004 1151 L CA -0.534 54.339 54.840 0.055 0.000 0.820 1151 L CB 1.954 44.047 42.059 0.057 0.000 1.247 1151 L HN 0.650 nan 8.230 nan 0.000 0.416 1152 T N 1.373 115.894 114.554 -0.055 0.000 2.771 1152 T HA 0.215 4.566 4.350 0.000 0.000 0.281 1152 T C -0.273 174.338 174.700 -0.147 0.000 0.982 1152 T CA -0.422 61.609 62.100 -0.115 0.000 0.978 1152 T CB 1.495 70.225 68.868 -0.229 0.000 0.930 1152 T HN 0.404 nan 8.240 nan 0.000 0.447 1153 E N 2.742 122.881 120.200 -0.102 0.000 2.223 1153 E HA 0.273 4.623 4.350 0.000 0.000 0.282 1153 E C 0.429 176.911 176.600 -0.197 0.000 1.046 1153 E CA -0.544 55.791 56.400 -0.107 0.000 0.857 1153 E CB 0.434 30.141 29.700 0.012 0.000 1.055 1153 E HN 0.601 nan 8.360 nan 0.000 0.409 1154 R N 3.126 123.495 120.500 -0.218 0.000 2.615 1154 R HA 0.503 4.844 4.340 0.000 0.000 0.448 1154 R C 0.171 176.370 176.300 -0.169 0.000 1.009 1154 R CA -0.198 55.762 56.100 -0.233 0.000 1.111 1154 R CB 0.070 30.205 30.300 -0.275 0.000 1.461 1154 R HN 0.648 nan 8.270 nan 0.000 0.587 1155 G N -0.021 108.686 108.800 -0.155 0.000 2.699 1155 G HA2 -0.041 3.920 3.960 0.000 0.000 0.686 1155 G HA3 -0.041 3.920 3.960 0.000 0.000 0.686 1155 G C -0.866 173.957 174.900 -0.128 0.000 1.301 1155 G CA -0.437 44.585 45.100 -0.129 0.000 0.816 1155 G HN 0.218 nan 8.290 nan 0.000 0.595 1156 T N 0.756 115.252 114.554 -0.096 0.000 2.900 1156 T HA 0.649 4.999 4.350 0.000 0.000 0.295 1156 T C 0.399 175.116 174.700 0.028 0.000 1.044 1156 T CA -0.026 62.036 62.100 -0.063 0.000 0.995 1156 T CB 1.717 70.534 68.868 -0.085 0.000 1.072 1156 T HN 0.896 nan 8.240 nan 0.000 0.473 1157 T N 2.943 117.535 114.554 0.063 0.000 2.822 1157 T HA 0.154 4.504 4.350 0.000 0.000 0.288 1157 T C -0.753 174.054 174.700 0.177 0.000 0.991 1157 T CA 0.564 62.735 62.100 0.118 0.000 1.176 1157 T CB -0.467 68.472 68.868 0.118 0.000 0.951 1157 T HN 0.425 nan 8.240 nan 0.000 0.526 1158 F N 3.904 123.843 119.950 -0.018 0.000 2.824 1158 F HA 0.518 5.045 4.527 0.000 0.000 0.375 1158 F C 0.654 176.420 175.800 -0.058 0.000 1.190 1158 F CA 0.072 58.048 58.000 -0.040 0.000 1.180 1158 F CB -0.024 38.956 39.000 -0.034 0.000 1.477 1158 F HN 0.940 nan 8.300 nan 0.000 0.542 1159 G N 2.812 111.399 108.800 -0.355 0.000 2.698 1159 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 1159 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 1159 G C -1.280 173.470 174.900 -0.250 0.000 1.352 1159 G CA -0.504 44.323 45.100 -0.454 0.000 0.879 1159 G HN 0.517 nan 8.290 nan 0.000 0.567 1160 Y N 1.454 121.726 120.300 -0.047 0.000 2.299 1160 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 1160 Y C 1.562 177.476 175.900 0.024 0.000 1.164 1160 Y CA -0.365 57.733 58.100 -0.004 0.000 1.234 1160 Y CB 0.768 39.222 38.460 -0.009 0.000 1.219 1160 Y HN 0.654 nan 8.280 nan 0.000 0.497 1161 N N 1.787 120.622 118.700 0.225 0.000 2.721 1161 N HA -0.324 4.417 4.740 0.000 0.000 0.249 1161 N C -0.782 174.811 175.510 0.138 0.000 1.072 1161 N CA 1.030 54.171 53.050 0.152 0.000 0.710 1161 N CB -1.117 37.445 38.487 0.124 0.000 0.993 1161 N HN 0.884 nan 8.380 nan 0.000 0.547 1162 N N -0.334 118.454 118.700 0.147 0.000 2.446 1162 N HA 0.509 5.249 4.740 0.000 0.000 0.272 1162 N C -1.498 174.116 175.510 0.172 0.000 1.127 1162 N CA -0.525 52.620 53.050 0.158 0.000 0.896 1162 N CB 1.556 40.157 38.487 0.190 0.000 1.658 1162 N HN -0.021 nan 8.380 nan 0.000 0.483 1163 L N 2.084 123.384 121.223 0.129 0.000 2.354 1163 L HA 0.692 5.032 4.340 0.000 0.000 0.269 1163 L C -0.630 176.239 176.870 -0.002 0.000 1.005 1163 L CA -1.002 53.886 54.840 0.080 0.000 0.819 1163 L CB 2.041 44.121 42.059 0.035 0.000 1.311 1163 L HN 0.272 nan 8.230 nan 0.000 0.423 1164 V N 2.842 122.701 119.914 -0.091 0.000 2.769 1164 V HA 0.562 4.682 4.120 0.000 0.000 0.312 1164 V C -0.759 175.202 176.094 -0.223 0.000 1.061 1164 V CA -0.504 61.637 62.300 -0.265 0.000 0.931 1164 V CB 2.587 34.035 31.823 -0.624 0.000 1.010 1164 V HN 0.413 nan 8.190 nan 0.000 0.433 1165 V N 4.964 124.727 119.914 -0.251 0.000 2.333 1165 V HA 0.370 4.490 4.120 0.000 0.000 0.274 1165 V C -0.305 175.532 176.094 -0.428 0.000 1.028 1165 V CA -0.467 61.610 62.300 -0.371 0.000 0.851 1165 V CB 1.354 32.871 31.823 -0.511 0.000 1.000 1165 V HN 0.910 nan 8.190 nan 0.000 0.456 1166 D N 4.173 124.364 120.400 -0.348 0.000 2.441 1166 D HA 0.224 4.865 4.640 0.000 0.000 0.221 1166 D C 0.738 176.895 176.300 -0.238 0.000 1.156 1166 D CA -0.354 53.517 54.000 -0.214 0.000 0.896 1166 D CB 0.506 41.221 40.800 -0.142 0.000 1.028 1166 D HN 0.412 nan 8.370 nan 0.000 0.509 1167 F N 1.862 121.773 119.950 -0.065 0.000 2.583 1167 F HA -0.024 4.504 4.527 0.000 0.000 0.297 1167 F C 2.240 178.012 175.800 -0.046 0.000 1.131 1167 F CA 0.453 58.412 58.000 -0.068 0.000 1.467 1167 F CB 0.039 38.981 39.000 -0.096 0.000 1.097 1167 F HN 0.267 nan 8.300 nan 0.000 0.586 1168 R N -0.300 120.252 120.500 0.086 0.000 2.237 1168 R HA -0.123 4.217 4.340 0.000 0.000 0.219 1168 R C 2.486 178.813 176.300 0.044 0.000 1.080 1168 R CA 1.209 57.353 56.100 0.074 0.000 0.995 1168 R CB -0.465 29.888 30.300 0.089 0.000 0.875 1168 R HN 0.345 nan 8.270 nan 0.000 0.462 1169 S N 0.635 116.330 115.700 -0.008 0.000 2.402 1169 S HA -0.112 4.358 4.470 0.000 0.000 0.229 1169 S C 1.872 176.458 174.600 -0.022 0.000 1.021 1169 S CA 0.721 58.900 58.200 -0.035 0.000 0.974 1169 S CB -0.136 63.003 63.200 -0.101 0.000 0.800 1169 S HN 0.070 nan 8.310 nan 0.000 0.484 1170 L N 2.784 124.007 121.223 -0.001 0.000 1.970 1170 L HA 0.023 4.363 4.340 0.000 0.000 0.212 1170 L C -0.389 176.455 176.870 -0.044 0.000 1.071 1170 L CA 2.031 56.871 54.840 -0.000 0.000 0.751 1170 L CB -1.603 40.483 42.059 0.045 0.000 0.889 1170 L HN 0.310 nan 8.230 nan 0.000 0.432 1171 P HA -0.110 nan 4.420 nan 0.000 0.222 1171 P C 2.038 179.259 177.300 -0.132 0.000 1.153 1171 P CA 1.411 64.464 63.100 -0.078 0.000 0.798 1171 P CB 0.159 31.834 31.700 -0.042 0.000 0.796 1172 I N -0.477 120.034 120.570 -0.098 0.000 2.163 1172 I HA -0.196 3.975 4.170 0.000 0.000 0.240 1172 I C 2.763 178.633 176.117 -0.411 0.000 1.081 1172 I CA 1.521 62.727 61.300 -0.157 0.000 1.353 1172 I CB -0.637 37.400 38.000 0.062 0.000 1.054 1172 I HN -0.177 nan 8.210 nan 0.000 0.407 1173 M N 0.178 119.656 119.600 -0.202 0.000 2.279 1173 M HA -0.188 4.292 4.480 0.000 0.000 0.264 1173 M C 2.181 178.337 176.300 -0.242 0.000 1.062 1173 M CA 1.286 56.502 55.300 -0.141 0.000 1.099 1173 M CB -0.452 32.164 32.600 0.028 0.000 1.394 1173 M HN 0.016 nan 8.290 nan 0.000 0.426 1174 K N 1.205 121.465 120.400 -0.233 0.000 2.281 1174 K HA -0.168 4.153 4.320 0.000 0.000 0.203 1174 K C 1.642 178.062 176.600 -0.301 0.000 1.046 1174 K CA 1.533 57.700 56.287 -0.199 0.000 0.938 1174 K CB -0.224 32.183 32.500 -0.155 0.000 0.737 1174 K HN 0.432 nan 8.250 nan 0.000 0.458 1175 Q N -1.471 117.974 119.800 -0.592 0.000 2.226 1175 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 1175 Q C 0.789 176.406 176.000 -0.638 0.000 0.975 1175 Q CA 1.270 56.621 55.803 -0.753 0.000 0.866 1175 Q CB 0.009 27.995 28.738 -1.252 0.000 0.915 1175 Q HN 0.473 nan 8.270 nan 0.000 0.440 1176 W N -1.714 119.589 121.300 0.005 0.000 2.741 1176 W HA 0.623 5.283 4.660 -0.000 0.000 0.317 1176 W C 0.274 176.778 176.519 -0.025 0.000 1.029 1176 W CA 0.076 57.419 57.345 -0.003 0.000 1.511 1176 W CB 0.514 29.978 29.460 0.008 0.000 1.025 1176 W HN -0.101 nan 8.180 nan 0.000 0.554 1177 A N 0.631 123.507 122.820 0.093 0.000 2.540 1177 A HA 0.531 4.851 4.320 0.000 0.000 0.291 1177 A C -0.994 176.566 177.584 -0.041 0.000 1.083 1177 A CA -0.883 51.164 52.037 0.017 0.000 0.650 1177 A CB 0.907 19.937 19.000 0.049 0.000 1.292 1177 A HN -0.101 nan 8.150 nan 0.000 0.435 1178 K N 0.310 120.645 120.400 -0.108 0.000 2.270 1178 K HA 0.514 4.835 4.320 0.000 0.000 0.276 1178 K C -0.862 175.768 176.600 0.050 0.000 1.023 1178 K CA -0.210 56.039 56.287 -0.063 0.000 0.955 1178 K CB 1.242 33.642 32.500 -0.167 0.000 0.975 1178 K HN 0.371 nan 8.250 nan 0.000 0.471 1179 V N 4.776 124.725 119.914 0.057 0.000 2.435 1179 V HA 0.347 4.467 4.120 0.000 0.000 0.290 1179 V C -0.180 175.960 176.094 0.076 0.000 1.030 1179 V CA -0.861 61.477 62.300 0.065 0.000 0.881 1179 V CB 1.332 33.169 31.823 0.023 0.000 0.983 1179 V HN 0.580 nan 8.190 nan 0.000 0.445 1180 I N 4.265 124.877 120.570 0.070 0.000 2.474 1180 I HA 0.378 4.548 4.170 0.000 0.000 0.294 1180 I C -0.822 175.343 176.117 0.081 0.000 1.005 1180 I CA -0.837 60.485 61.300 0.037 0.000 1.113 1180 I CB 1.745 39.732 38.000 -0.023 0.000 1.289 1180 I HN 0.674 nan 8.210 nan 0.000 0.436 1181 Y N 4.956 125.265 120.300 0.015 0.000 2.335 1181 Y HA 0.308 4.858 4.550 0.000 0.000 0.339 1181 Y C 0.075 176.016 175.900 0.069 0.000 0.987 1181 Y CA -0.702 57.422 58.100 0.040 0.000 1.140 1181 Y CB 0.857 39.386 38.460 0.115 0.000 1.173 1181 Y HN 0.506 nan 8.280 nan 0.000 0.486 1182 D N 5.386 125.387 120.400 -0.665 0.000 2.422 1182 D HA 0.205 4.845 4.640 0.000 0.000 0.227 1182 D C 0.657 176.494 176.300 -0.772 0.000 1.190 1182 D CA 0.379 54.092 54.000 -0.479 0.000 0.905 1182 D CB 1.176 41.717 40.800 -0.431 0.000 1.034 1182 D HN 0.835 nan 8.370 nan 0.000 0.507 1183 A N 2.920 125.466 122.820 -0.456 0.000 2.015 1183 A HA -0.125 4.195 4.320 0.000 0.000 0.219 1183 A C 1.949 179.496 177.584 -0.062 0.000 1.163 1183 A CA 1.798 53.726 52.037 -0.183 0.000 0.646 1183 A CB -0.241 18.848 19.000 0.148 0.000 0.806 1183 A HN 0.609 nan 8.150 nan 0.000 0.448 1184 T N -3.931 110.560 114.554 -0.106 0.000 3.010 1184 T HA 0.033 4.383 4.350 0.000 0.000 0.252 1184 T C 1.614 176.213 174.700 -0.169 0.000 1.047 1184 T CA 1.195 63.213 62.100 -0.136 0.000 1.140 1184 T CB -0.519 68.225 68.868 -0.207 0.000 0.885 1184 T HN 0.621 nan 8.240 nan 0.000 0.464 1185 H N 1.098 120.140 119.070 -0.047 0.000 2.502 1185 H HA 0.289 4.845 4.556 0.000 0.000 0.283 1185 H C 2.256 177.533 175.328 -0.086 0.000 1.015 1185 H CA 0.778 56.779 56.048 -0.079 0.000 1.298 1185 H CB 0.121 29.791 29.762 -0.154 0.000 1.411 1185 H HN 0.277 nan 8.280 nan 0.000 0.556 1186 S N 0.344 116.033 115.700 -0.018 0.000 2.507 1186 S HA -0.085 4.386 4.470 0.000 0.000 0.235 1186 S C 1.876 176.509 174.600 0.054 0.000 0.988 1186 S CA 1.066 59.258 58.200 -0.013 0.000 0.944 1186 S CB 0.016 63.197 63.200 -0.031 0.000 0.762 1186 S HN 0.451 nan 8.310 nan 0.000 0.526 1187 V N -0.067 119.898 119.914 0.085 0.000 3.528 1187 V HA 0.247 4.367 4.120 0.000 0.000 0.294 1187 V C 0.428 176.596 176.094 0.122 0.000 1.404 1187 V CA -0.564 61.816 62.300 0.133 0.000 1.065 1187 V CB -0.769 31.175 31.823 0.201 0.000 0.904 1187 V HN 0.489 nan 8.190 nan 0.000 0.435 1188 Q N 1.413 121.272 119.800 0.097 0.000 2.354 1188 Q HA 0.533 4.873 4.340 0.000 0.000 0.244 1188 Q C -0.711 175.347 176.000 0.098 0.000 0.969 1188 Q CA -0.473 55.389 55.803 0.098 0.000 0.885 1188 Q CB 1.370 30.173 28.738 0.109 0.000 1.241 1188 Q HN 0.537 nan 8.270 nan 0.000 0.461 1189 L N 3.082 124.363 121.223 0.098 0.000 2.297 1189 L HA 0.395 4.736 4.340 0.000 0.000 0.277 1189 L C -2.241 174.686 176.870 0.095 0.000 1.040 1189 L CA -2.408 52.492 54.840 0.100 0.000 0.867 1189 L CB 1.010 43.129 42.059 0.100 0.000 1.244 1189 L HN 0.487 nan 8.230 nan 0.000 0.433 1190 P HA -0.051 nan 4.420 nan 0.000 0.258 1190 P C 1.026 178.385 177.300 0.098 0.000 1.172 1190 P CA 0.751 63.917 63.100 0.109 0.000 0.762 1190 P CB 0.633 32.414 31.700 0.135 0.000 0.764 1191 G N 3.508 112.359 108.800 0.085 0.000 2.212 1191 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 1191 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 1191 G C 1.351 176.285 174.900 0.057 0.000 1.002 1191 G CA 0.482 45.620 45.100 0.064 0.000 0.729 1191 G HN 0.690 nan 8.290 nan 0.000 0.517 1192 G N -0.180 108.659 108.800 0.066 0.000 2.476 1192 G HA2 -0.093 3.868 3.960 0.000 0.000 0.218 1192 G HA3 -0.093 3.868 3.960 0.000 0.000 0.218 1192 G C 1.266 176.196 174.900 0.050 0.000 1.164 1192 G CA 1.064 46.202 45.100 0.063 0.000 0.768 1192 G HN 0.548 nan 8.290 nan 0.000 0.560 1193 L N 1.369 122.620 121.223 0.047 0.000 2.688 1193 L HA 0.255 4.595 4.340 0.000 0.000 0.234 1193 L C 1.978 178.868 176.870 0.034 0.000 1.192 1193 L CA 0.914 55.777 54.840 0.039 0.000 0.984 1193 L CB -1.095 40.987 42.059 0.037 0.000 1.232 1193 L HN 0.485 nan 8.230 nan 0.000 0.465 1194 G N 1.908 110.728 108.800 0.032 0.000 3.377 1194 G HA2 -0.425 3.535 3.960 0.000 0.000 0.304 1194 G HA3 -0.425 3.535 3.960 0.000 0.000 0.304 1194 G C 0.913 175.831 174.900 0.031 0.000 1.366 1194 G CA 0.393 45.508 45.100 0.025 0.000 1.020 1194 G HN 0.444 nan 8.290 nan 0.000 0.621 1195 D N 1.890 122.313 120.400 0.037 0.000 2.309 1195 D HA 0.038 4.678 4.640 0.000 0.000 0.212 1195 D C 0.953 177.283 176.300 0.049 0.000 0.968 1195 D CA 1.555 55.583 54.000 0.047 0.000 0.882 1195 D CB 0.103 40.941 40.800 0.064 0.000 0.918 1195 D HN 0.648 nan 8.370 nan 0.000 0.503 1196 K N -0.591 119.838 120.400 0.047 0.000 2.533 1196 K HA 0.412 4.733 4.320 0.000 0.000 0.272 1196 K C -0.895 175.737 176.600 0.053 0.000 0.985 1196 K CA -0.774 55.544 56.287 0.052 0.000 0.876 1196 K CB 2.382 34.913 32.500 0.051 0.000 1.452 1196 K HN -0.198 nan 8.250 nan 0.000 0.439 1197 S N -0.068 115.668 115.700 0.060 0.000 2.617 1197 S HA 0.469 4.939 4.470 0.000 0.000 0.269 1197 S C 0.205 174.842 174.600 0.063 0.000 1.292 1197 S CA -0.682 57.558 58.200 0.067 0.000 1.010 1197 S CB 1.372 64.617 63.200 0.076 0.000 0.944 1197 S HN 0.702 nan 8.310 nan 0.000 0.536 1198 G N -0.563 108.278 108.800 0.068 0.000 2.702 1198 G HA2 0.786 4.746 3.960 0.000 0.000 0.254 1198 G HA3 0.786 4.746 3.960 0.000 0.000 0.254 1198 G C -0.241 174.703 174.900 0.073 0.000 1.380 1198 G CA -0.495 44.644 45.100 0.065 0.000 1.042 1198 G HN 1.056 nan 8.290 nan 0.000 0.557 1199 G N -1.674 107.172 108.800 0.076 0.000 2.429 1199 G HA2 0.441 4.402 3.960 0.000 0.000 0.300 1199 G HA3 0.441 4.402 3.960 0.000 0.000 0.300 1199 G C -1.112 173.842 174.900 0.090 0.000 1.598 1199 G CA -0.841 44.312 45.100 0.089 0.000 0.863 1199 G HN 0.522 nan 8.290 nan 0.000 0.614 1200 M N 2.145 121.825 119.600 0.135 0.000 2.027 1200 M HA 0.324 4.804 4.480 0.000 0.000 0.329 1200 M C 1.390 177.724 176.300 0.056 0.000 0.971 1200 M CA -0.702 54.663 55.300 0.109 0.000 0.933 1200 M CB 1.897 34.660 32.600 0.272 0.000 1.392 1200 M HN 0.678 nan 8.290 nan 0.000 0.394 1201 R N 2.169 122.666 120.500 -0.005 0.000 2.200 1201 R HA -0.139 4.201 4.340 0.000 0.000 0.234 1201 R C 1.817 178.084 176.300 -0.055 0.000 1.127 1201 R CA 1.733 57.828 56.100 -0.010 0.000 0.989 1201 R CB 0.208 30.496 30.300 -0.020 0.000 0.869 1201 R HN 0.706 nan 8.270 nan 0.000 0.459 1202 E N -0.240 119.832 120.200 -0.213 0.000 2.409 1202 E HA -0.195 4.155 4.350 0.000 0.000 0.198 1202 E C 0.863 177.258 176.600 -0.343 0.000 1.024 1202 E CA 1.074 57.274 56.400 -0.332 0.000 0.861 1202 E CB -0.227 29.155 29.700 -0.531 0.000 0.788 1202 E HN 0.504 nan 8.360 nan 0.000 0.521 1203 F N 0.355 120.359 119.950 0.090 0.000 2.721 1203 F HA 0.310 4.838 4.527 0.001 0.000 0.301 1203 F C 2.093 177.981 175.800 0.147 0.000 1.096 1203 F CA -0.506 57.555 58.000 0.103 0.000 1.308 1203 F CB 0.079 39.132 39.000 0.089 0.000 1.086 1203 F HN -0.140 nan 8.300 nan 0.000 0.587 1204 I N 0.126 120.860 120.570 0.272 0.000 2.127 1204 I HA -0.374 3.796 4.170 0.000 0.000 0.241 1204 I C 2.468 178.791 176.117 0.343 0.000 1.075 1204 I CA 1.888 63.344 61.300 0.261 0.000 1.334 1204 I CB -0.430 37.662 38.000 0.153 0.000 1.040 1204 I HN 0.200 nan 8.210 nan 0.000 0.405 1205 F N 2.417 122.433 119.950 0.111 0.000 2.102 1205 F HA -0.148 4.379 4.527 0.000 0.000 0.298 1205 F C -0.273 175.582 175.800 0.092 0.000 1.105 1205 F CA 1.044 59.097 58.000 0.089 0.000 1.239 1205 F CB -1.018 38.011 39.000 0.048 0.000 0.991 1205 F HN 0.025 nan 8.300 nan 0.000 0.474 1206 P HA -0.187 nan 4.420 nan 0.000 0.217 1206 P C 1.845 179.162 177.300 0.029 0.000 1.150 1206 P CA 1.529 64.615 63.100 -0.024 0.000 0.832 1206 P CB -0.254 31.475 31.700 0.049 0.000 0.787 1207 L N -0.954 120.372 121.223 0.171 0.000 2.141 1207 L HA -0.082 4.258 4.340 0.000 0.000 0.209 1207 L C 2.752 179.680 176.870 0.098 0.000 1.094 1207 L CA 0.980 55.935 54.840 0.192 0.000 0.763 1207 L CB -0.646 41.645 42.059 0.388 0.000 0.908 1207 L HN -0.096 nan 8.230 nan 0.000 0.437 1208 I N -0.274 120.446 120.570 0.249 0.000 2.439 1208 I HA -0.257 3.913 4.170 0.000 0.000 0.251 1208 I C 2.752 178.918 176.117 0.082 0.000 1.139 1208 I CA 1.013 62.469 61.300 0.259 0.000 1.438 1208 I CB -0.033 38.213 38.000 0.410 0.000 1.085 1208 I HN 0.227 nan 8.210 nan 0.000 0.427 1209 R N 0.623 121.140 120.500 0.028 0.000 2.081 1209 R HA -0.136 4.205 4.340 0.000 0.000 0.235 1209 R C 2.362 178.557 176.300 -0.175 0.000 1.131 1209 R CA 1.434 57.487 56.100 -0.078 0.000 0.960 1209 R CB -0.534 29.648 30.300 -0.197 0.000 0.856 1209 R HN 0.405 nan 8.270 nan 0.000 0.436 1210 A N 1.569 124.210 122.820 -0.299 0.000 1.908 1210 A HA -0.148 4.172 4.320 0.000 0.000 0.218 1210 A C 2.431 179.649 177.584 -0.609 0.000 1.181 1210 A CA 1.777 53.475 52.037 -0.565 0.000 0.627 1210 A CB -0.673 17.766 19.000 -0.935 0.000 0.818 1210 A HN 0.399 nan 8.150 nan 0.000 0.445 1211 A N -0.029 122.501 122.820 -0.483 0.000 1.865 1211 A HA -0.090 4.230 4.320 0.000 0.000 0.217 1211 A C 2.324 179.864 177.584 -0.073 0.000 1.191 1211 A CA 2.635 54.532 52.037 -0.234 0.000 0.623 1211 A CB -1.368 17.399 19.000 -0.388 0.000 0.826 1211 A HN 1.183 nan 8.150 nan 0.000 0.444 1212 V N -2.715 117.189 119.914 -0.017 0.000 2.667 1212 V HA 0.076 4.196 4.120 0.000 0.000 0.252 1212 V C 2.442 178.592 176.094 0.094 0.000 1.065 1212 V CA 1.613 63.950 62.300 0.060 0.000 1.083 1212 V CB -1.337 30.502 31.823 0.027 0.000 0.692 1212 V HN 0.520 nan 8.190 nan 0.000 0.468 1213 A N 0.483 123.303 122.820 0.001 0.000 1.929 1213 A HA 0.003 4.323 4.320 0.000 0.000 0.216 1213 A C 2.334 179.982 177.584 0.107 0.000 1.176 1213 A CA 1.862 53.925 52.037 0.043 0.000 0.628 1213 A CB -0.658 18.294 19.000 -0.080 0.000 0.816 1213 A HN 0.408 nan 8.150 nan 0.000 0.444 1214 V N -0.759 119.134 119.914 -0.034 0.000 2.307 1214 V HA 0.245 4.366 4.120 0.000 0.000 0.245 1214 V C 1.344 177.376 176.094 -0.103 0.000 1.045 1214 V CA 1.408 63.687 62.300 -0.035 0.000 1.024 1214 V CB -1.270 30.516 31.823 -0.061 0.000 0.651 1214 V HN 1.268 nan 8.190 nan 0.000 0.449 1215 G N -0.440 108.236 108.800 -0.206 0.000 3.400 1215 G HA2 0.091 4.051 3.960 0.000 0.000 0.679 1215 G HA3 0.091 4.051 3.960 0.000 0.000 0.679 1215 G C -0.761 173.960 174.900 -0.299 0.000 1.239 1215 G CA -0.664 44.046 45.100 -0.648 0.000 1.049 1215 G HN 1.020 nan 8.290 nan 0.000 0.539 1216 C N 0.280 119.515 119.300 -0.108 0.000 3.285 1216 C HA 0.880 5.340 4.460 0.000 0.000 0.320 1216 C C 0.539 175.602 174.990 0.123 0.000 1.411 1216 C CA -0.542 58.494 59.018 0.030 0.000 1.429 1216 C CB 1.903 29.717 27.740 0.125 0.000 1.812 1216 C HN 0.653 nan 8.230 nan 0.000 0.454 1217 D N 0.336 120.763 120.400 0.044 0.000 2.349 1217 D HA 0.410 5.050 4.640 0.000 0.000 0.214 1217 D C 0.746 176.810 176.300 -0.394 0.000 1.063 1217 D CA 1.171 55.166 54.000 -0.008 0.000 0.847 1217 D CB 0.910 41.734 40.800 0.040 0.000 0.933 1217 D HN 1.106 nan 8.370 nan 0.000 0.513 1218 G N 0.165 108.626 108.800 -0.565 0.000 2.328 1218 G HA2 0.383 4.344 3.960 0.000 0.000 0.295 1218 G HA3 0.383 4.344 3.960 0.000 0.000 0.295 1218 G C -1.507 173.160 174.900 -0.388 0.000 1.413 1218 G CA -0.447 44.028 45.100 -1.041 0.000 0.817 1218 G HN 0.067 nan 8.290 nan 0.000 0.546 1219 V N -2.212 117.532 119.914 -0.284 0.000 2.962 1219 V HA 0.902 5.022 4.120 0.000 0.000 0.313 1219 V C -1.132 174.972 176.094 0.016 0.000 1.099 1219 V CA -1.243 61.081 62.300 0.040 0.000 0.971 1219 V CB 1.905 33.856 31.823 0.214 0.000 1.028 1219 V HN 1.337 nan 8.190 nan 0.000 0.430 1220 F N 4.448 124.326 119.950 -0.121 0.000 2.449 1220 F HA 0.887 5.415 4.527 0.001 0.000 0.342 1220 F C -0.513 175.200 175.800 -0.145 0.000 1.127 1220 F CA -0.993 56.918 58.000 -0.149 0.000 0.975 1220 F CB 1.823 40.726 39.000 -0.161 0.000 1.146 1220 F HN 0.611 nan 8.300 nan 0.000 0.444 1221 M N 5.825 125.191 119.600 -0.390 0.000 2.267 1221 M HA 0.305 4.785 4.480 0.000 0.000 0.289 1221 M C -1.119 174.931 176.300 -0.417 0.000 1.043 1221 M CA -0.575 54.565 55.300 -0.267 0.000 0.928 1221 M CB 2.494 35.008 32.600 -0.142 0.000 1.613 1221 M HN 0.506 nan 8.290 nan 0.000 0.450 1222 E N 1.808 121.825 120.200 -0.305 0.000 2.259 1222 E HA 0.380 4.730 4.350 0.000 0.000 0.281 1222 E C -0.550 175.954 176.600 -0.160 0.000 1.027 1222 E CA -0.167 56.076 56.400 -0.261 0.000 0.838 1222 E CB 1.989 31.583 29.700 -0.177 0.000 1.066 1222 E HN 0.475 nan 8.360 nan 0.000 0.401 1223 T N 2.377 116.846 114.554 -0.141 0.000 2.900 1223 T HA 0.259 4.609 4.350 0.000 0.000 0.295 1223 T C -1.561 173.143 174.700 0.007 0.000 1.044 1223 T CA -0.633 61.427 62.100 -0.067 0.000 0.995 1223 T CB 1.212 70.027 68.868 -0.088 0.000 1.072 1223 T HN 0.448 nan 8.240 nan 0.000 0.473 1224 H N 3.526 122.557 119.070 -0.065 0.000 2.974 1224 H HA 0.361 4.918 4.556 0.000 0.000 0.366 1224 H C -2.466 172.844 175.328 -0.030 0.000 1.155 1224 H CA -1.699 54.324 56.048 -0.041 0.000 1.186 1224 H CB 2.670 32.411 29.762 -0.036 0.000 1.799 1224 H HN 0.328 nan 8.280 nan 0.000 0.541 1225 P HA -0.119 nan 4.420 nan 0.000 0.216 1225 P C -0.696 176.716 177.300 0.188 0.000 1.153 1225 P CA 1.582 64.728 63.100 0.076 0.000 0.858 1225 P CB 0.393 32.078 31.700 -0.024 0.000 0.789 1226 E N -2.520 117.933 120.200 0.421 0.000 2.731 1226 E HA 0.157 4.507 4.350 0.000 0.000 0.248 1226 E C -2.246 174.305 176.600 -0.082 0.000 1.084 1226 E CA -1.656 54.833 56.400 0.149 0.000 0.776 1226 E CB 1.198 30.958 29.700 0.101 0.000 1.404 1226 E HN 0.062 nan 8.360 nan 0.000 0.395 1227 P HA -0.301 nan 4.420 nan 0.000 0.216 1227 P C 1.160 178.316 177.300 -0.241 0.000 1.154 1227 P CA 1.434 64.389 63.100 -0.242 0.000 0.865 1227 P CB 0.148 31.793 31.700 -0.093 0.000 0.789 1228 E N 0.151 120.267 120.200 -0.140 0.000 2.401 1228 E HA -0.177 4.173 4.350 0.000 0.000 0.199 1228 E C 1.130 177.658 176.600 -0.120 0.000 1.023 1228 E CA 1.028 57.367 56.400 -0.103 0.000 0.859 1228 E CB -0.566 29.099 29.700 -0.058 0.000 0.780 1228 E HN 0.312 nan 8.360 nan 0.000 0.523 1229 K N 0.353 120.643 120.400 -0.183 0.000 2.374 1229 K HA 0.297 4.617 4.320 0.000 0.000 0.202 1229 K C 0.389 176.852 176.600 -0.228 0.000 1.040 1229 K CA 0.094 56.291 56.287 -0.150 0.000 1.085 1229 K CB 1.040 33.501 32.500 -0.066 0.000 0.873 1229 K HN 0.100 nan 8.250 nan 0.000 0.539 1230 A N 1.165 123.737 122.820 -0.414 0.000 2.507 1230 A HA 0.061 4.382 4.320 0.000 0.000 0.235 1230 A C 0.943 178.426 177.584 -0.168 0.000 1.070 1230 A CA 0.111 51.923 52.037 -0.374 0.000 0.768 1230 A CB 0.108 18.879 19.000 -0.382 0.000 1.011 1230 A HN 0.285 nan 8.150 nan 0.000 0.502 1231 L N 0.987 122.123 121.223 -0.146 0.000 2.592 1231 L HA 0.129 4.469 4.340 0.000 0.000 0.227 1231 L C 0.668 177.553 176.870 0.026 0.000 1.127 1231 L CA 0.821 55.567 54.840 -0.157 0.000 0.884 1231 L CB -0.575 41.128 42.059 -0.593 0.000 1.065 1231 L HN 0.820 nan 8.230 nan 0.000 0.457 1232 S N -2.994 112.729 115.700 0.039 0.000 2.537 1232 S HA 0.323 4.794 4.470 0.000 0.000 0.271 1232 S C -0.557 174.073 174.600 0.050 0.000 1.148 1232 S CA -0.845 57.407 58.200 0.088 0.000 0.868 1232 S CB 1.901 65.198 63.200 0.161 0.000 1.115 1232 S HN 0.131 nan 8.310 nan 0.000 0.461 1233 D N 0.408 120.841 120.400 0.055 0.000 2.751 1233 D HA -0.179 4.461 4.640 0.000 0.000 0.233 1233 D C 1.211 177.504 176.300 -0.012 0.000 1.149 1233 D CA 1.193 55.217 54.000 0.039 0.000 0.682 1233 D CB -1.380 39.454 40.800 0.056 0.000 1.068 1233 D HN 0.937 nan 8.370 nan 0.000 0.429 1234 A N -0.654 122.148 122.820 -0.031 0.000 2.019 1234 A HA -0.134 4.186 4.320 0.000 0.000 0.219 1234 A C 2.301 179.855 177.584 -0.050 0.000 1.164 1234 A CA 1.815 53.807 52.037 -0.075 0.000 0.644 1234 A CB -0.022 18.931 19.000 -0.078 0.000 0.805 1234 A HN 0.312 nan 8.150 nan 0.000 0.449 1235 S N -0.926 114.763 115.700 -0.018 0.000 2.446 1235 S HA -0.062 4.409 4.470 0.000 0.000 0.225 1235 S C 1.956 176.554 174.600 -0.004 0.000 1.016 1235 S CA 1.529 59.726 58.200 -0.005 0.000 0.943 1235 S CB -0.135 63.076 63.200 0.017 0.000 0.786 1235 S HN 0.904 nan 8.310 nan 0.000 0.508 1236 T N -0.926 113.623 114.554 -0.008 0.000 2.990 1236 T HA 0.207 4.557 4.350 0.000 0.000 0.249 1236 T C 0.509 175.182 174.700 -0.045 0.000 1.039 1236 T CA -0.243 61.846 62.100 -0.018 0.000 1.036 1236 T CB -0.142 68.713 68.868 -0.021 0.000 0.994 1236 T HN 0.151 nan 8.240 nan 0.000 0.489 1237 Q N 1.433 121.203 119.800 -0.050 0.000 2.300 1237 Q HA 0.297 4.637 4.340 0.000 0.000 0.280 1237 Q C -0.678 175.299 176.000 -0.038 0.000 1.033 1237 Q CA -0.362 55.411 55.803 -0.050 0.000 0.903 1237 Q CB 0.942 29.663 28.738 -0.028 0.000 1.195 1237 Q HN 0.359 nan 8.270 nan 0.000 0.386 1238 L N 5.595 126.792 121.223 -0.043 0.000 2.380 1238 L HA 0.277 4.617 4.340 0.000 0.000 0.273 1238 L C -2.379 174.478 176.870 -0.022 0.000 1.138 1238 L CA -1.518 53.298 54.840 -0.040 0.000 0.832 1238 L CB 0.669 42.693 42.059 -0.059 0.000 1.124 1238 L HN 0.376 nan 8.230 nan 0.000 0.454 1239 P HA -0.029 nan 4.420 nan 0.000 0.267 1239 P C 0.419 177.712 177.300 -0.012 0.000 1.205 1239 P CA -0.116 62.982 63.100 -0.003 0.000 0.765 1239 P CB 0.643 32.336 31.700 -0.011 0.000 0.828 1240 L N 4.776 126.000 121.223 0.000 0.000 2.129 1240 L HA -0.249 4.091 4.340 0.000 0.000 0.212 1240 L C 1.999 178.857 176.870 -0.020 0.000 1.087 1240 L CA 2.481 57.310 54.840 -0.018 0.000 0.757 1240 L CB -1.304 40.743 42.059 -0.021 0.000 0.896 1240 L HN 0.383 nan 8.230 nan 0.000 0.434 1241 S N -1.949 113.741 115.700 -0.015 0.000 2.447 1241 S HA -0.200 4.271 4.470 0.000 0.000 0.233 1241 S C 1.758 176.345 174.600 -0.022 0.000 1.006 1241 S CA 0.999 59.190 58.200 -0.015 0.000 0.957 1241 S CB -0.518 62.676 63.200 -0.011 0.000 0.773 1241 S HN 0.702 nan 8.310 nan 0.000 0.507 1242 Q N -0.093 119.685 119.800 -0.038 0.000 2.425 1242 Q HA 0.257 4.598 4.340 0.000 0.000 0.204 1242 Q C 1.790 177.739 176.000 -0.084 0.000 0.933 1242 Q CA 0.111 55.873 55.803 -0.068 0.000 0.939 1242 Q CB -0.183 28.501 28.738 -0.090 0.000 1.044 1242 Q HN 0.452 nan 8.270 nan 0.000 0.513 1243 L N 1.605 122.798 121.223 -0.050 0.000 1.989 1243 L HA -0.246 4.094 4.340 0.000 0.000 0.211 1243 L C 2.273 179.144 176.870 0.002 0.000 1.071 1243 L CA 2.132 56.952 54.840 -0.034 0.000 0.749 1243 L CB -0.484 41.571 42.059 -0.006 0.000 0.890 1243 L HN 0.231 nan 8.230 nan 0.000 0.431 1244 E N -1.059 119.177 120.200 0.061 0.000 2.070 1244 E HA -0.227 4.123 4.350 0.000 0.000 0.197 1244 E C 2.074 178.747 176.600 0.123 0.000 1.004 1244 E CA 1.426 57.932 56.400 0.175 0.000 0.805 1244 E CB -0.609 29.195 29.700 0.173 0.000 0.744 1244 E HN 0.592 nan 8.360 nan 0.000 0.451 1245 G N 1.283 110.101 108.800 0.031 0.000 2.418 1245 G HA2 -0.204 3.757 3.960 0.000 0.000 0.217 1245 G HA3 -0.204 3.757 3.960 0.000 0.000 0.217 1245 G C 1.573 176.415 174.900 -0.096 0.000 1.158 1245 G CA 0.814 45.910 45.100 -0.005 0.000 0.771 1245 G HN 0.237 nan 8.290 nan 0.000 0.545 1246 I N 1.061 121.503 120.570 -0.213 0.000 2.226 1246 I HA -0.095 4.075 4.170 0.000 0.000 0.245 1246 I C 2.807 178.837 176.117 -0.145 0.000 1.100 1246 I CA 0.929 62.032 61.300 -0.329 0.000 1.374 1246 I CB -0.903 36.889 38.000 -0.345 0.000 1.057 1246 I HN 0.191 nan 8.210 nan 0.000 0.413 1247 I N 0.638 121.115 120.570 -0.156 0.000 2.179 1247 I HA -0.295 3.875 4.170 0.000 0.000 0.242 1247 I C 2.591 178.494 176.117 -0.356 0.000 1.088 1247 I CA 1.359 62.489 61.300 -0.283 0.000 1.357 1247 I CB -0.368 37.356 38.000 -0.460 0.000 1.051 1247 I HN 0.192 nan 8.210 nan 0.000 0.409 1248 E N 1.705 121.766 120.200 -0.231 0.000 2.058 1248 E HA -0.241 4.109 4.350 0.000 0.000 0.194 1248 E C 2.095 178.693 176.600 -0.004 0.000 0.997 1248 E CA 1.925 58.308 56.400 -0.028 0.000 0.801 1248 E CB -0.226 29.588 29.700 0.191 0.000 0.746 1248 E HN 0.412 nan 8.360 nan 0.000 0.450 1249 A N 1.252 124.096 122.820 0.041 0.000 1.883 1249 A HA -0.160 4.160 4.320 0.000 0.000 0.217 1249 A C 2.411 180.033 177.584 0.064 0.000 1.186 1249 A CA 1.966 54.074 52.037 0.119 0.000 0.624 1249 A CB -1.089 18.116 19.000 0.342 0.000 0.822 1249 A HN 0.559 nan 8.150 nan 0.000 0.444 1250 I N -2.829 117.757 120.570 0.027 0.000 2.546 1250 I HA -0.116 4.054 4.170 0.000 0.000 0.255 1250 I C 2.106 178.114 176.117 -0.183 0.000 1.163 1250 I CA 1.117 62.392 61.300 -0.040 0.000 1.457 1250 I CB -0.484 37.512 38.000 -0.006 0.000 1.092 1250 I HN 0.196 nan 8.210 nan 0.000 0.434 1251 L N 1.118 122.217 121.223 -0.207 0.000 2.093 1251 L HA -0.126 4.214 4.340 0.000 0.000 0.208 1251 L C 2.690 179.482 176.870 -0.129 0.000 1.085 1251 L CA 1.494 56.195 54.840 -0.232 0.000 0.755 1251 L CB -0.491 41.464 42.059 -0.172 0.000 0.904 1251 L HN 0.285 nan 8.230 nan 0.000 0.435 1252 E N 0.224 120.384 120.200 -0.065 0.000 2.072 1252 E HA -0.181 4.169 4.350 0.000 0.000 0.191 1252 E C 2.269 178.839 176.600 -0.050 0.000 0.985 1252 E CA 1.113 57.492 56.400 -0.035 0.000 0.801 1252 E CB -0.019 29.682 29.700 0.002 0.000 0.750 1252 E HN 0.476 nan 8.360 nan 0.000 0.452 1253 I N 0.815 121.355 120.570 -0.051 0.000 2.315 1253 I HA -0.227 3.943 4.170 0.000 0.000 0.248 1253 I C 2.707 178.787 176.117 -0.062 0.000 1.117 1253 I CA 0.806 62.076 61.300 -0.049 0.000 1.404 1253 I CB -0.248 37.728 38.000 -0.040 0.000 1.071 1253 I HN 0.040 nan 8.210 nan 0.000 0.419 1254 R N 1.343 121.785 120.500 -0.096 0.000 2.070 1254 R HA -0.260 4.081 4.340 0.000 0.000 0.233 1254 R C 2.259 178.477 176.300 -0.138 0.000 1.137 1254 R CA 2.067 58.113 56.100 -0.090 0.000 0.945 1254 R CB -0.175 29.976 30.300 -0.248 0.000 0.845 1254 R HN 0.177 nan 8.270 nan 0.000 0.430 1255 E N 0.137 120.259 120.200 -0.130 0.000 2.038 1255 E HA -0.177 4.174 4.350 0.000 0.000 0.195 1255 E C 1.829 178.342 176.600 -0.145 0.000 1.000 1255 E CA 1.675 57.999 56.400 -0.126 0.000 0.803 1255 E CB -0.468 29.183 29.700 -0.082 0.000 0.750 1255 E HN 0.225 nan 8.360 nan 0.000 0.448 1256 V N -0.133 119.719 119.914 -0.103 0.000 2.548 1256 V HA -0.084 4.037 4.120 0.000 0.000 0.249 1256 V C 1.980 178.032 176.094 -0.071 0.000 1.055 1256 V CA 2.001 64.257 62.300 -0.073 0.000 1.065 1256 V CB -0.345 31.460 31.823 -0.029 0.000 0.681 1256 V HN 0.435 nan 8.190 nan 0.000 0.462 1257 A N -0.085 122.665 122.820 -0.117 0.000 2.021 1257 A HA -0.049 4.271 4.320 0.000 0.000 0.216 1257 A C 2.465 179.728 177.584 -0.534 0.000 1.163 1257 A CA 1.468 53.438 52.037 -0.113 0.000 0.676 1257 A CB -0.668 18.319 19.000 -0.022 0.000 0.818 1257 A HN 0.810 nan 8.150 nan 0.000 0.453 1258 S N 1.939 117.145 115.700 -0.823 0.000 2.389 1258 S HA -0.348 4.122 4.470 0.000 0.000 0.231 1258 S C 1.879 176.031 174.600 -0.746 0.000 1.052 1258 S CA 1.891 59.363 58.200 -1.212 0.000 1.053 1258 S CB -0.730 62.143 63.200 -0.546 0.000 0.886 1258 S HN 0.794 nan 8.310 nan 0.000 0.456 1259 K N 0.346 120.407 120.400 -0.565 0.000 2.360 1259 K HA -0.094 4.227 4.320 0.000 0.000 0.201 1259 K C 1.149 177.403 176.600 -0.577 0.000 1.046 1259 K CA 1.380 57.332 56.287 -0.558 0.000 0.945 1259 K CB -0.546 31.548 32.500 -0.677 0.000 0.750 1259 K HN 0.616 nan 8.250 nan 0.000 0.464 1260 Y N 0.094 120.286 120.300 -0.180 0.000 2.458 1260 Y HA 0.190 4.740 4.550 0.000 0.000 0.256 1260 Y C 0.012 175.954 175.900 0.071 0.000 1.159 1260 Y CA -1.006 57.060 58.100 -0.056 0.000 1.261 1260 Y CB 0.100 38.529 38.460 -0.051 0.000 1.119 1260 Y HN -0.078 nan 8.280 nan 0.000 0.524 1261 Y N 2.283 122.624 120.300 0.070 0.000 2.632 1261 Y HA -0.000 4.550 4.550 0.000 0.000 0.329 1261 Y C 0.511 176.430 175.900 0.031 0.000 1.174 1261 Y CA -0.803 57.324 58.100 0.044 0.000 1.469 1261 Y CB 0.386 38.859 38.460 0.022 0.000 1.242 1261 Y HN 0.090 nan 8.280 nan 0.000 0.540 1262 E N 1.629 121.937 120.200 0.180 0.000 2.383 1262 E HA 0.067 4.417 4.350 0.000 0.000 0.264 1262 E C -0.368 176.268 176.600 0.060 0.000 1.050 1262 E CA -0.028 56.428 56.400 0.093 0.000 0.896 1262 E CB 0.490 30.223 29.700 0.055 0.000 0.982 1262 E HN 0.388 nan 8.360 nan 0.000 0.424 1263 T N 3.411 117.989 114.554 0.040 0.000 2.737 1263 T HA 0.251 4.602 4.350 0.000 0.000 0.296 1263 T C 0.377 175.074 174.700 -0.005 0.000 0.922 1263 T CA -0.353 61.759 62.100 0.020 0.000 1.079 1263 T CB -0.064 68.815 68.868 0.017 0.000 0.892 1263 T HN 0.178 nan 8.240 nan 0.000 0.514 1264 I N 0.000 120.554 120.570 -0.026 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 1264 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494