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 1t99_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCGQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG XXXXXXXGMR 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 0.000 176.671 176.600 0.119 0.000 1.382 1002 E CA 0.000 56.454 56.400 0.090 0.000 0.976 1002 E CB 0.000 29.751 29.700 0.085 0.000 0.812 1003 K N 3.326 123.789 120.400 0.104 0.000 2.466 1003 K HA 0.080 4.401 4.320 0.000 0.000 0.278 1003 K C -0.357 176.327 176.600 0.139 0.000 1.048 1003 K CA 0.114 56.471 56.287 0.117 0.000 1.088 1003 K CB 0.170 32.722 32.500 0.087 0.000 0.884 1003 K HN 0.445 nan 8.250 nan 0.000 0.478 1004 F N 4.602 124.549 119.950 -0.005 0.000 2.443 1004 F HA 0.139 4.666 4.527 0.000 0.000 0.353 1004 F C -0.146 175.599 175.800 -0.092 0.000 1.101 1004 F CA -0.645 57.337 58.000 -0.031 0.000 1.226 1004 F CB 0.500 39.473 39.000 -0.044 0.000 1.140 1004 F HN 0.344 nan 8.300 nan 0.000 0.557 1005 L N 6.318 127.170 121.223 -0.617 0.000 2.275 1005 L HA 0.476 4.816 4.340 0.000 0.000 0.288 1005 L C -1.040 175.519 176.870 -0.519 0.000 1.046 1005 L CA -0.270 54.292 54.840 -0.463 0.000 0.805 1005 L CB 1.377 43.213 42.059 -0.372 0.000 1.193 1005 L HN 0.379 nan 8.230 nan 0.000 0.426 1006 V N 6.572 126.233 119.914 -0.423 0.000 2.407 1006 V HA 0.433 4.553 4.120 0.000 0.000 0.291 1006 V C -0.079 175.877 176.094 -0.229 0.000 1.018 1006 V CA -0.467 61.626 62.300 -0.345 0.000 0.842 1006 V CB 1.559 33.083 31.823 -0.498 0.000 0.996 1006 V HN 0.510 nan 8.190 nan 0.000 0.426 1007 I N 4.692 125.143 120.570 -0.198 0.000 2.339 1007 I HA 0.812 4.982 4.170 0.000 0.000 0.290 1007 I C 0.278 176.167 176.117 -0.379 0.000 0.994 1007 I CA -0.165 60.998 61.300 -0.227 0.000 1.191 1007 I CB 1.550 39.442 38.000 -0.179 0.000 1.343 1007 I HN 0.697 nan 8.210 nan 0.000 0.458 1008 A N 4.558 127.179 122.820 -0.333 0.000 2.587 1008 A HA 1.008 5.328 4.320 0.000 0.000 0.293 1008 A C -0.464 176.810 177.584 -0.517 0.000 1.087 1008 A CA -0.311 51.490 52.037 -0.395 0.000 0.692 1008 A CB 2.045 20.948 19.000 -0.162 0.000 1.291 1008 A HN 0.919 nan 8.150 nan 0.000 0.407 1009 G N -0.152 108.336 108.800 -0.521 0.000 2.336 1009 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 1009 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 1009 G C -3.572 171.102 174.900 -0.377 0.000 1.375 1009 G CA -0.243 44.449 45.100 -0.681 0.000 0.885 1009 G HN 0.719 nan 8.290 nan 0.000 0.599 1010 P HA 0.226 nan 4.420 nan 0.000 0.275 1010 P C 1.306 178.596 177.300 -0.016 0.000 1.228 1010 P CA -0.042 63.028 63.100 -0.050 0.000 0.786 1010 P CB 1.706 33.416 31.700 0.016 0.000 0.927 1011 C N 3.203 122.538 119.300 0.058 0.000 2.388 1011 C HA -0.012 4.449 4.460 0.000 0.000 0.277 1011 C C 1.294 176.360 174.990 0.127 0.000 1.210 1011 C CA 1.696 60.775 59.018 0.101 0.000 1.743 1011 C CB -1.389 26.427 27.740 0.127 0.000 2.047 1011 C HN 0.699 nan 8.230 nan 0.000 0.458 1012 A N -0.444 122.482 122.820 0.176 0.000 2.355 1012 A HA 0.695 5.015 4.320 0.000 0.000 0.324 1012 A C -0.286 177.468 177.584 0.284 0.000 1.117 1012 A CA -0.577 51.605 52.037 0.241 0.000 0.785 1012 A CB 0.435 19.654 19.000 0.365 0.000 1.254 1012 A HN 0.461 nan 8.150 nan 0.000 0.453 1013 I N 2.719 123.486 120.570 0.327 0.000 2.366 1013 I HA -0.009 4.161 4.170 0.000 0.000 0.302 1013 I C 0.915 177.327 176.117 0.493 0.000 1.194 1013 I CA 0.282 61.815 61.300 0.387 0.000 1.667 1013 I CB -0.354 37.905 38.000 0.431 0.000 1.501 1013 I HN 0.854 nan 8.210 nan 0.000 0.776 1014 E N 2.738 123.163 120.200 0.375 0.000 2.153 1014 E HA -0.112 4.238 4.350 0.000 0.000 0.194 1014 E C 0.633 177.485 176.600 0.420 0.000 0.988 1014 E CA 0.803 57.386 56.400 0.304 0.000 0.811 1014 E CB 0.096 29.838 29.700 0.070 0.000 0.746 1014 E HN 0.730 nan 8.360 nan 0.000 0.466 1015 S N -1.392 114.530 115.700 0.369 0.000 2.615 1015 S HA 0.137 4.607 4.470 0.000 0.000 0.268 1015 S C 0.125 174.915 174.600 0.318 0.000 1.146 1015 S CA -0.894 57.509 58.200 0.338 0.000 0.818 1015 S CB 1.535 64.845 63.200 0.183 0.000 1.111 1015 S HN 0.060 nan 8.310 nan 0.000 0.465 1016 E N 0.275 120.644 120.200 0.283 0.000 2.285 1016 E HA -0.059 4.292 4.350 0.000 0.000 0.194 1016 E C 1.553 178.210 176.600 0.096 0.000 0.997 1016 E CA 0.974 57.450 56.400 0.127 0.000 0.845 1016 E CB -0.043 29.662 29.700 0.008 0.000 0.782 1016 E HN 0.705 nan 8.360 nan 0.000 0.491 1017 E N 0.242 120.502 120.200 0.101 0.000 2.046 1017 E HA -0.192 4.158 4.350 0.000 0.000 0.190 1017 E C 2.164 178.802 176.600 0.063 0.000 0.982 1017 E CA 0.792 57.233 56.400 0.068 0.000 0.800 1017 E CB -0.046 29.689 29.700 0.057 0.000 0.756 1017 E HN 0.275 nan 8.360 nan 0.000 0.449 1018 L N 0.885 122.149 121.223 0.069 0.000 2.012 1018 L HA -0.191 4.149 4.340 0.000 0.000 0.210 1018 L C 2.190 179.105 176.870 0.075 0.000 1.073 1018 L CA 1.454 56.310 54.840 0.025 0.000 0.748 1018 L CB -0.602 41.468 42.059 0.018 0.000 0.891 1018 L HN 0.205 nan 8.230 nan 0.000 0.431 1019 L N -0.774 120.537 121.223 0.147 0.000 2.012 1019 L HA -0.228 4.112 4.340 0.000 0.000 0.210 1019 L C 2.432 179.356 176.870 0.091 0.000 1.073 1019 L CA 1.892 56.862 54.840 0.217 0.000 0.748 1019 L CB -0.770 41.399 42.059 0.183 0.000 0.891 1019 L HN 0.287 nan 8.230 nan 0.000 0.431 1020 L N -1.224 120.048 121.223 0.081 0.000 2.141 1020 L HA -0.207 4.133 4.340 0.000 0.000 0.209 1020 L C 2.531 179.461 176.870 0.101 0.000 1.094 1020 L CA 1.003 55.939 54.840 0.160 0.000 0.763 1020 L CB -0.491 41.655 42.059 0.145 0.000 0.908 1020 L HN 0.280 nan 8.230 nan 0.000 0.437 1021 K N 0.166 120.595 120.400 0.048 0.000 2.057 1021 K HA -0.125 4.195 4.320 0.000 0.000 0.206 1021 K C 1.971 178.546 176.600 -0.042 0.000 1.050 1021 K CA 1.211 57.499 56.287 0.002 0.000 0.935 1021 K CB 0.143 32.637 32.500 -0.010 0.000 0.715 1021 K HN 0.087 nan 8.250 nan 0.000 0.439 1022 V N 0.379 120.296 119.914 0.006 0.000 2.379 1022 V HA -0.102 4.018 4.120 0.000 0.000 0.245 1022 V C 2.379 178.482 176.094 0.015 0.000 1.044 1022 V CA 1.938 64.263 62.300 0.041 0.000 1.036 1022 V CB -0.731 31.179 31.823 0.145 0.000 0.664 1022 V HN 0.550 nan 8.190 nan 0.000 0.453 1023 G N -0.340 108.421 108.800 -0.065 0.000 2.442 1023 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 1023 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 1023 G C 1.517 175.759 174.900 -1.096 0.000 1.141 1023 G CA 1.055 45.840 45.100 -0.524 0.000 0.763 1023 G HN 0.594 nan 8.290 nan 0.000 0.554 1024 E N 0.194 119.829 120.200 -0.942 0.000 2.072 1024 E HA -0.165 4.185 4.350 0.000 0.000 0.191 1024 E C 2.284 178.625 176.600 -0.432 0.000 0.985 1024 E CA 1.343 57.272 56.400 -0.785 0.000 0.801 1024 E CB -0.126 29.428 29.700 -0.243 0.000 0.750 1024 E HN 0.412 nan 8.360 nan 0.000 0.452 1025 E N 0.801 120.834 120.200 -0.278 0.000 2.106 1025 E HA -0.142 4.208 4.350 0.000 0.000 0.192 1025 E C 1.898 178.359 176.600 -0.232 0.000 0.984 1025 E CA 1.232 57.518 56.400 -0.189 0.000 0.806 1025 E CB -0.254 29.378 29.700 -0.113 0.000 0.750 1025 E HN 0.422 nan 8.360 nan 0.000 0.458 1026 I N 0.180 120.595 120.570 -0.257 0.000 2.394 1026 I HA -0.204 3.966 4.170 0.000 0.000 0.251 1026 I C 2.208 178.062 176.117 -0.438 0.000 1.136 1026 I CA 1.001 62.115 61.300 -0.309 0.000 1.425 1026 I CB -0.227 37.713 38.000 -0.100 0.000 1.079 1026 I HN 0.074 nan 8.210 nan 0.000 0.425 1027 K N 1.610 121.768 120.400 -0.402 0.000 2.057 1027 K HA -0.188 4.132 4.320 0.000 0.000 0.206 1027 K C 2.188 178.641 176.600 -0.244 0.000 1.050 1027 K CA 1.515 57.625 56.287 -0.296 0.000 0.935 1027 K CB -0.332 31.997 32.500 -0.285 0.000 0.715 1027 K HN 0.078 nan 8.250 nan 0.000 0.439 1028 R N 0.106 120.464 120.500 -0.237 0.000 2.091 1028 R HA -0.064 4.277 4.340 0.000 0.000 0.238 1028 R C 2.175 178.346 176.300 -0.215 0.000 1.136 1028 R CA 1.663 57.656 56.100 -0.179 0.000 0.959 1028 R CB -0.309 29.902 30.300 -0.147 0.000 0.856 1028 R HN 0.248 nan 8.270 nan 0.000 0.437 1029 L N 0.608 121.663 121.223 -0.281 0.000 2.141 1029 L HA -0.115 4.225 4.340 0.000 0.000 0.209 1029 L C 2.606 179.302 176.870 -0.289 0.000 1.094 1029 L CA 1.366 56.062 54.840 -0.239 0.000 0.763 1029 L CB -0.461 41.506 42.059 -0.153 0.000 0.908 1029 L HN 0.354 nan 8.230 nan 0.000 0.437 1030 S N -0.900 114.453 115.700 -0.578 0.000 2.423 1030 S HA -0.135 4.335 4.470 0.000 0.000 0.231 1030 S C 1.760 176.373 174.600 0.021 0.000 1.014 1030 S CA 0.722 58.779 58.200 -0.238 0.000 0.965 1030 S CB -0.181 62.904 63.200 -0.193 0.000 0.785 1030 S HN 0.367 nan 8.310 nan 0.000 0.495 1031 E N 1.618 121.774 120.200 -0.074 0.000 2.152 1031 E HA 0.013 4.363 4.350 0.000 0.000 0.192 1031 E C 1.950 178.509 176.600 -0.070 0.000 0.983 1031 E CA 0.842 57.216 56.400 -0.043 0.000 0.818 1031 E CB -0.232 29.430 29.700 -0.062 0.000 0.758 1031 E HN 0.737 nan 8.360 nan 0.000 0.467 1032 K N -0.044 120.254 120.400 -0.171 0.000 2.021 1032 K HA -0.005 4.315 4.320 0.000 0.000 0.205 1032 K C 0.341 176.773 176.600 -0.281 0.000 1.047 1032 K CA 0.485 56.576 56.287 -0.328 0.000 0.943 1032 K CB 0.024 32.145 32.500 -0.632 0.000 0.725 1032 K HN -0.048 nan 8.250 nan 0.000 0.439 1033 F N 2.273 122.310 119.950 0.146 0.000 2.573 1033 F HA 0.227 4.754 4.527 0.000 0.000 0.349 1033 F C 0.887 176.822 175.800 0.226 0.000 1.213 1033 F CA -0.466 57.657 58.000 0.206 0.000 1.300 1033 F CB 0.707 39.897 39.000 0.315 0.000 1.661 1033 F HN -0.061 nan 8.300 nan 0.000 0.616 1034 K N 0.921 121.473 120.400 0.253 0.000 2.360 1034 K HA -0.148 4.172 4.320 0.000 0.000 0.201 1034 K C 1.923 178.635 176.600 0.187 0.000 1.046 1034 K CA 0.957 57.362 56.287 0.196 0.000 0.945 1034 K CB 0.039 32.608 32.500 0.115 0.000 0.750 1034 K HN 0.501 nan 8.250 nan 0.000 0.464 1035 E N 0.683 121.000 120.200 0.196 0.000 2.502 1035 E HA -0.026 4.324 4.350 0.000 0.000 0.194 1035 E C -0.111 176.576 176.600 0.146 0.000 1.062 1035 E CA 0.278 56.768 56.400 0.149 0.000 0.867 1035 E CB 0.175 29.951 29.700 0.126 0.000 0.888 1035 E HN -0.083 nan 8.360 nan 0.000 0.510 1036 V N 1.476 121.490 119.914 0.167 0.000 2.581 1036 V HA 0.225 4.345 4.120 0.000 0.000 0.303 1036 V C -0.163 175.935 176.094 0.007 0.000 1.041 1036 V CA -0.863 61.455 62.300 0.029 0.000 0.907 1036 V CB 1.808 33.518 31.823 -0.188 0.000 0.994 1036 V HN 0.156 nan 8.190 nan 0.000 0.442 1037 E N 3.335 123.486 120.200 -0.082 0.000 2.081 1037 E HA 0.395 4.745 4.350 0.000 0.000 0.276 1037 E C -1.447 175.080 176.600 -0.122 0.000 0.950 1037 E CA -0.446 55.948 56.400 -0.009 0.000 0.776 1037 E CB 0.617 30.321 29.700 0.007 0.000 1.094 1037 E HN 0.498 nan 8.360 nan 0.000 0.402 1038 F N 2.850 122.834 119.950 0.055 0.000 2.375 1038 F HA 0.332 4.859 4.527 0.001 0.000 0.333 1038 F C 0.055 175.873 175.800 0.031 0.000 1.104 1038 F CA -0.512 57.511 58.000 0.038 0.000 1.149 1038 F CB 1.459 40.496 39.000 0.062 0.000 1.190 1038 F HN 0.131 nan 8.300 nan 0.000 0.533 1039 V N 3.934 123.951 119.914 0.172 0.000 2.569 1039 V HA 0.231 4.351 4.120 0.000 0.000 0.301 1039 V C -0.873 175.295 176.094 0.123 0.000 1.044 1039 V CA -1.026 61.345 62.300 0.118 0.000 0.874 1039 V CB 1.667 33.494 31.823 0.006 0.000 1.002 1039 V HN 0.546 nan 8.190 nan 0.000 0.424 1040 F N 5.580 125.550 119.950 0.034 0.000 2.427 1040 F HA 0.576 5.104 4.527 0.000 0.000 0.352 1040 F C 0.229 176.027 175.800 -0.004 0.000 1.100 1040 F CA 0.212 58.217 58.000 0.008 0.000 1.191 1040 F CB 0.610 39.626 39.000 0.026 0.000 1.128 1040 F HN 0.398 nan 8.300 nan 0.000 0.533 1041 K N 4.644 124.709 120.400 -0.558 0.000 2.371 1041 K HA 0.603 4.923 4.320 0.000 0.000 0.251 1041 K C -1.692 174.681 176.600 -0.378 0.000 0.934 1041 K CA -0.448 55.646 56.287 -0.322 0.000 0.798 1041 K CB 1.855 34.175 32.500 -0.299 0.000 1.204 1041 K HN 0.691 nan 8.250 nan 0.000 0.427 1042 S N 1.242 116.905 115.700 -0.062 0.000 2.579 1042 S HA 0.303 4.773 4.470 0.000 0.000 0.290 1042 S C -1.719 172.949 174.600 0.113 0.000 1.123 1042 S CA -0.536 57.682 58.200 0.030 0.000 0.894 1042 S CB 1.013 64.287 63.200 0.123 0.000 1.095 1042 S HN 0.503 nan 8.310 nan 0.000 0.450 1043 S N 3.641 119.392 115.700 0.084 0.000 2.489 1043 S HA 0.322 4.792 4.470 0.000 0.000 0.277 1043 S C 0.944 175.574 174.600 0.050 0.000 1.230 1043 S CA -0.582 57.614 58.200 -0.006 0.000 1.053 1043 S CB 0.149 63.316 63.200 -0.054 0.000 0.955 1043 S HN 0.682 nan 8.310 nan 0.000 0.488 1044 F N 0.706 120.752 119.950 0.160 0.000 2.502 1044 F HA 0.347 4.875 4.527 0.000 0.000 0.298 1044 F C 0.464 176.320 175.800 0.094 0.000 1.111 1044 F CA -0.171 57.926 58.000 0.163 0.000 1.445 1044 F CB -0.120 38.974 39.000 0.157 0.000 1.081 1044 F HN 0.452 nan 8.300 nan 0.000 0.558 1045 D N 0.139 120.333 120.400 -0.344 0.000 2.931 1045 D HA 0.204 4.844 4.640 0.000 0.000 0.215 1045 D C -1.540 174.547 176.300 -0.355 0.000 1.297 1045 D CA -0.676 53.157 54.000 -0.279 0.000 0.892 1045 D CB 1.215 41.917 40.800 -0.164 0.000 1.642 1045 D HN -0.167 nan 8.370 nan 0.000 0.560 1046 K N 3.040 123.281 120.400 -0.266 0.000 2.206 1046 K HA 0.518 4.838 4.320 0.000 0.000 0.268 1046 K C 0.536 176.978 176.600 -0.265 0.000 1.111 1046 K CA -0.334 55.833 56.287 -0.201 0.000 0.955 1046 K CB 0.890 33.337 32.500 -0.088 0.000 1.406 1046 K HN 0.467 nan 8.250 nan 0.000 0.427 1047 A N 2.939 125.493 122.820 -0.443 0.000 2.209 1047 A HA -0.088 4.232 4.320 0.000 0.000 0.212 1047 A C 0.682 178.175 177.584 -0.152 0.000 1.158 1047 A CA 0.612 52.414 52.037 -0.392 0.000 0.742 1047 A CB -0.341 18.227 19.000 -0.720 0.000 0.790 1047 A HN 0.756 nan 8.150 nan 0.000 0.472 1048 N N -0.457 118.202 118.700 -0.067 0.000 2.646 1048 N HA 0.116 4.856 4.740 0.000 0.000 0.303 1048 N C -0.857 174.679 175.510 0.044 0.000 1.921 1048 N CA -0.608 52.455 53.050 0.021 0.000 0.872 1048 N CB 0.615 39.187 38.487 0.141 0.000 1.327 1048 N HN -0.017 nan 8.380 nan 0.000 0.492 1049 R N 0.505 121.007 120.500 0.003 0.000 2.694 1049 R HA 0.177 4.518 4.340 0.000 0.000 0.268 1049 R C 1.177 177.491 176.300 0.022 0.000 1.061 1049 R CA -0.114 56.000 56.100 0.024 0.000 1.133 1049 R CB 0.620 30.927 30.300 0.011 0.000 1.020 1049 R HN 0.216 nan 8.270 nan 0.000 0.475 1050 S N 0.572 116.294 115.700 0.037 0.000 2.348 1050 S HA -0.115 4.355 4.470 0.000 0.000 0.221 1050 S C 1.057 175.657 174.600 -0.001 0.000 1.033 1050 S CA 1.193 59.407 58.200 0.023 0.000 1.010 1050 S CB -0.052 63.170 63.200 0.036 0.000 0.891 1050 S HN 0.640 nan 8.310 nan 0.000 0.442 1051 S N 0.149 115.854 115.700 0.008 0.000 2.554 1051 S HA 0.326 4.796 4.470 0.000 0.000 0.278 1051 S C 0.775 175.342 174.600 -0.055 0.000 1.242 1051 S CA -0.648 57.544 58.200 -0.013 0.000 1.051 1051 S CB 0.847 64.074 63.200 0.044 0.000 0.986 1051 S HN 0.214 nan 8.310 nan 0.000 0.502 1052 I N 4.283 124.759 120.570 -0.157 0.000 2.700 1052 I HA -0.047 4.123 4.170 0.000 0.000 0.261 1052 I C 1.377 177.376 176.117 -0.197 0.000 1.219 1052 I CA 1.789 62.964 61.300 -0.209 0.000 1.463 1052 I CB -0.338 37.477 38.000 -0.309 0.000 1.092 1052 I HN 0.846 nan 8.210 nan 0.000 0.452 1053 H N -1.216 117.859 119.070 0.009 0.000 2.548 1053 H HA 0.261 4.817 4.556 0.000 0.000 0.265 1053 H C 1.188 176.538 175.328 0.036 0.000 0.969 1053 H CA 0.025 56.084 56.048 0.019 0.000 1.155 1053 H CB 0.115 29.889 29.762 0.020 0.000 1.394 1053 H HN 0.201 nan 8.280 nan 0.000 0.570 1054 S N 0.534 116.308 115.700 0.124 0.000 2.614 1054 S HA 0.025 4.496 4.470 0.000 0.000 0.265 1054 S C -0.199 174.477 174.600 0.127 0.000 1.303 1054 S CA -0.707 57.567 58.200 0.123 0.000 1.000 1054 S CB 0.534 63.789 63.200 0.092 0.000 0.935 1054 S HN 0.220 nan 8.310 nan 0.000 0.551 1055 F N 1.905 121.858 119.950 0.006 0.000 2.543 1055 F HA 0.161 4.689 4.527 0.000 0.000 0.375 1055 F C 1.311 177.088 175.800 -0.039 0.000 1.075 1055 F CA 0.190 58.177 58.000 -0.022 0.000 1.225 1055 F CB 0.341 39.327 39.000 -0.024 0.000 1.099 1055 F HN 0.541 nan 8.300 nan 0.000 0.561 1056 R N 3.203 123.276 120.500 -0.711 0.000 2.121 1056 R HA 0.451 4.791 4.340 0.000 0.000 0.206 1056 R C 0.625 176.409 176.300 -0.860 0.000 1.094 1056 R CA 0.300 56.051 56.100 -0.582 0.000 1.055 1056 R CB 0.109 30.207 30.300 -0.337 0.000 0.964 1056 R HN 0.889 nan 8.270 nan 0.000 0.473 1057 G N -0.976 107.068 108.800 -1.260 0.000 2.356 1057 G HA2 -0.014 3.947 3.960 0.000 0.000 0.288 1057 G HA3 -0.014 3.947 3.960 0.000 0.000 0.288 1057 G C -1.020 173.500 174.900 -0.633 0.000 1.302 1057 G CA -0.831 43.716 45.100 -0.923 0.000 0.887 1057 G HN 0.227 nan 8.290 nan 0.000 0.521 1058 H N 0.399 119.457 119.070 -0.021 0.000 2.528 1058 H HA 0.461 5.018 4.556 0.000 0.000 0.282 1058 H C 1.261 176.634 175.328 0.076 0.000 1.097 1058 H CA 0.738 56.758 56.048 -0.046 0.000 1.121 1058 H CB 0.540 30.108 29.762 -0.324 0.000 1.590 1058 H HN 1.868 nan 8.280 nan 0.000 0.553 1059 G N 0.927 109.856 108.800 0.215 0.000 2.663 1059 G HA2 -0.218 3.743 3.960 0.000 0.000 0.686 1059 G HA3 -0.218 3.743 3.960 0.000 0.000 0.686 1059 G C 0.455 175.510 174.900 0.260 0.000 1.246 1059 G CA -0.208 45.033 45.100 0.236 0.000 0.795 1059 G HN 0.202 nan 8.290 nan 0.000 0.627 1060 L N 0.995 122.285 121.223 0.111 0.000 1.989 1060 L HA -0.024 4.316 4.340 0.000 0.000 0.211 1060 L C 2.432 179.232 176.870 -0.118 0.000 1.071 1060 L CA 3.309 57.972 54.840 -0.296 0.000 0.749 1060 L CB -1.123 40.749 42.059 -0.311 0.000 0.890 1060 L HN 1.018 nan 8.230 nan 0.000 0.431 1061 E N -1.141 119.075 120.200 0.027 0.000 2.033 1061 E HA -0.346 4.004 4.350 0.000 0.000 0.199 1061 E C 2.277 178.932 176.600 0.092 0.000 1.011 1061 E CA 2.156 58.588 56.400 0.054 0.000 0.815 1061 E CB -0.531 29.222 29.700 0.089 0.000 0.755 1061 E HN 0.550 nan 8.360 nan 0.000 0.451 1062 Y N 0.535 120.874 120.300 0.065 0.000 2.097 1062 Y HA -0.194 4.356 4.550 0.000 0.000 0.282 1062 Y C 2.166 178.135 175.900 0.115 0.000 1.152 1062 Y CA 2.285 60.441 58.100 0.093 0.000 1.136 1062 Y CB -0.828 37.718 38.460 0.143 0.000 0.975 1062 Y HN 0.159 nan 8.280 nan 0.000 0.498 1063 G N -0.587 108.393 108.800 0.300 0.000 2.446 1063 G HA2 -0.277 3.684 3.960 0.000 0.000 0.217 1063 G HA3 -0.277 3.684 3.960 0.000 0.000 0.217 1063 G C 1.724 176.689 174.900 0.109 0.000 1.168 1063 G CA 1.570 46.836 45.100 0.276 0.000 0.771 1063 G HN 0.376 nan 8.290 nan 0.000 0.551 1064 V N 0.851 120.777 119.914 0.020 0.000 2.407 1064 V HA -0.168 3.952 4.120 0.000 0.000 0.248 1064 V C 2.678 178.752 176.094 -0.032 0.000 1.055 1064 V CA 2.300 64.594 62.300 -0.011 0.000 1.049 1064 V CB -0.392 31.393 31.823 -0.064 0.000 0.662 1064 V HN 0.470 nan 8.190 nan 0.000 0.455 1065 K N 0.186 120.538 120.400 -0.080 0.000 2.057 1065 K HA -0.158 4.162 4.320 0.000 0.000 0.207 1065 K C 2.192 178.700 176.600 -0.153 0.000 1.049 1065 K CA 1.502 57.715 56.287 -0.122 0.000 0.931 1065 K CB -0.300 32.102 32.500 -0.164 0.000 0.714 1065 K HN 0.423 nan 8.250 nan 0.000 0.440 1066 A N 1.398 124.093 122.820 -0.208 0.000 1.855 1066 A HA -0.116 4.204 4.320 0.000 0.000 0.215 1066 A C 2.131 179.684 177.584 -0.051 0.000 1.191 1066 A CA 1.281 53.224 52.037 -0.157 0.000 0.613 1066 A CB -0.706 18.214 19.000 -0.134 0.000 0.829 1066 A HN 0.314 nan 8.150 nan 0.000 0.442 1067 L N -0.957 120.279 121.223 0.021 0.000 2.043 1067 L HA -0.233 4.108 4.340 0.000 0.000 0.212 1067 L C 2.841 179.708 176.870 -0.005 0.000 1.075 1067 L CA 1.962 56.839 54.840 0.060 0.000 0.752 1067 L CB -0.488 41.652 42.059 0.135 0.000 0.891 1067 L HN 0.482 nan 8.230 nan 0.000 0.432 1068 R N 0.556 121.044 120.500 -0.020 0.000 2.096 1068 R HA -0.231 4.109 4.340 0.000 0.000 0.235 1068 R C 2.331 178.589 176.300 -0.069 0.000 1.127 1068 R CA 1.612 57.691 56.100 -0.035 0.000 0.968 1068 R CB -0.022 30.255 30.300 -0.037 0.000 0.861 1068 R HN 0.061 nan 8.270 nan 0.000 0.440 1069 K N 0.239 120.585 120.400 -0.091 0.000 2.057 1069 K HA -0.081 4.239 4.320 0.000 0.000 0.207 1069 K C 1.793 178.303 176.600 -0.149 0.000 1.049 1069 K CA 1.605 57.820 56.287 -0.121 0.000 0.931 1069 K CB -0.415 32.013 32.500 -0.120 0.000 0.714 1069 K HN 0.060 nan 8.250 nan 0.000 0.440 1070 V N 1.305 121.138 119.914 -0.135 0.000 2.287 1070 V HA -0.261 3.860 4.120 0.000 0.000 0.248 1070 V C 2.492 178.542 176.094 -0.074 0.000 1.053 1070 V CA 2.240 64.457 62.300 -0.138 0.000 1.027 1070 V CB -0.516 31.054 31.823 -0.422 0.000 0.646 1070 V HN 0.470 nan 8.190 nan 0.000 0.447 1071 K N 0.038 120.398 120.400 -0.067 0.000 2.026 1071 K HA -0.233 4.087 4.320 0.000 0.000 0.208 1071 K C 2.117 178.687 176.600 -0.050 0.000 1.048 1071 K CA 2.009 58.284 56.287 -0.021 0.000 0.929 1071 K CB -0.154 32.346 32.500 -0.001 0.000 0.713 1071 K HN 0.584 nan 8.250 nan 0.000 0.439 1072 E N 0.347 120.492 120.200 -0.091 0.000 2.051 1072 E HA -0.223 4.127 4.350 0.000 0.000 0.192 1072 E C 2.081 178.569 176.600 -0.187 0.000 0.991 1072 E CA 1.427 57.760 56.400 -0.112 0.000 0.799 1072 E CB -0.018 29.615 29.700 -0.112 0.000 0.748 1072 E HN 0.409 nan 8.360 nan 0.000 0.449 1073 E N -0.504 119.500 120.200 -0.327 0.000 2.150 1073 E HA -0.146 4.204 4.350 0.000 0.000 0.193 1073 E C 0.985 177.148 176.600 -0.727 0.000 0.985 1073 E CA 0.926 56.958 56.400 -0.613 0.000 0.814 1073 E CB 0.159 29.293 29.700 -0.943 0.000 0.752 1073 E HN 0.179 nan 8.360 nan 0.000 0.466 1074 F N -1.605 118.290 119.950 -0.092 0.000 2.728 1074 F HA 0.359 4.887 4.527 0.000 0.000 0.314 1074 F C 1.331 177.100 175.800 -0.052 0.000 1.094 1074 F CA 0.344 58.296 58.000 -0.081 0.000 1.217 1074 F CB 1.108 40.040 39.000 -0.113 0.000 1.056 1074 F HN 0.068 nan 8.300 nan 0.000 0.577 1075 G N 1.327 110.177 108.800 0.083 0.000 2.160 1075 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 1075 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 1075 G C -0.159 174.797 174.900 0.094 0.000 1.008 1075 G CA -0.231 44.909 45.100 0.067 0.000 0.724 1075 G HN 0.127 nan 8.290 nan 0.000 0.514 1076 L N 0.498 121.789 121.223 0.114 0.000 2.326 1076 L HA 0.457 4.797 4.340 0.000 0.000 0.278 1076 L C 1.100 178.041 176.870 0.119 0.000 1.092 1076 L CA -0.383 54.532 54.840 0.124 0.000 0.810 1076 L CB 0.971 43.103 42.059 0.122 0.000 1.153 1076 L HN 0.170 nan 8.230 nan 0.000 0.439 1077 K N 3.168 123.649 120.400 0.135 0.000 2.276 1077 K HA 0.381 4.702 4.320 0.000 0.000 0.259 1077 K C -0.636 176.054 176.600 0.151 0.000 1.001 1077 K CA -0.376 55.983 56.287 0.120 0.000 0.927 1077 K CB 0.811 33.375 32.500 0.106 0.000 0.969 1077 K HN 0.328 nan 8.250 nan 0.000 0.490 1078 I N 0.814 121.462 120.570 0.131 0.000 2.646 1078 I HA 0.289 4.460 4.170 0.000 0.000 0.299 1078 I C 0.066 176.256 176.117 0.121 0.000 1.036 1078 I CA -0.431 60.966 61.300 0.163 0.000 1.074 1078 I CB 1.836 39.926 38.000 0.150 0.000 1.258 1078 I HN 0.555 nan 8.210 nan 0.000 0.430 1079 T N 2.793 117.424 114.554 0.127 0.000 2.956 1079 T HA 0.627 4.978 4.350 0.000 0.000 0.312 1079 T C -1.005 173.758 174.700 0.105 0.000 1.151 1079 T CA -0.201 61.952 62.100 0.088 0.000 1.024 1079 T CB 1.638 70.534 68.868 0.046 0.000 1.140 1079 T HN 0.853 nan 8.240 nan 0.000 0.473 1080 T N 2.313 116.928 114.554 0.101 0.000 2.821 1080 T HA 0.562 4.912 4.350 0.000 0.000 0.306 1080 T C -2.036 172.684 174.700 0.035 0.000 1.313 1080 T CA -0.709 61.454 62.100 0.106 0.000 1.012 1080 T CB 1.486 70.492 68.868 0.230 0.000 1.298 1080 T HN 0.791 nan 8.240 nan 0.000 0.502 1081 D N 2.428 122.781 120.400 -0.079 0.000 2.181 1081 D HA 0.546 5.186 4.640 0.000 0.000 0.248 1081 D C 0.257 176.303 176.300 -0.422 0.000 1.020 1081 D CA -0.670 53.194 54.000 -0.227 0.000 0.891 1081 D CB 1.065 41.707 40.800 -0.263 0.000 1.187 1081 D HN 0.771 nan 8.370 nan 0.000 0.443 1082 I N -2.528 117.770 120.570 -0.454 0.000 2.863 1082 I HA 0.425 4.595 4.170 0.000 0.000 0.311 1082 I C -0.019 175.615 176.117 -0.805 0.000 1.026 1082 I CA -0.895 60.122 61.300 -0.471 0.000 1.077 1082 I CB 2.210 40.095 38.000 -0.190 0.000 1.262 1082 I HN 0.344 nan 8.210 nan 0.000 0.461 1083 H N 1.065 120.083 119.070 -0.088 0.000 3.255 1083 H HA 0.449 5.006 4.556 0.000 0.000 0.256 1083 H C -0.424 174.866 175.328 -0.064 0.000 1.049 1083 H CA -0.020 55.986 56.048 -0.069 0.000 1.202 1083 H CB 1.256 30.986 29.762 -0.054 0.000 1.497 1083 H HN 0.657 nan 8.280 nan 0.000 0.503 1084 E N 0.058 120.206 120.200 -0.088 0.000 2.383 1084 E HA 0.272 4.622 4.350 0.000 0.000 0.275 1084 E C 0.111 176.600 176.600 -0.186 0.000 0.918 1084 E CA -0.389 55.966 56.400 -0.076 0.000 0.764 1084 E CB 2.610 32.338 29.700 0.047 0.000 1.252 1084 E HN -0.150 nan 8.360 nan 0.000 0.449 1085 S N 1.353 117.043 115.700 -0.018 0.000 2.380 1085 S HA -0.185 4.285 4.470 0.000 0.000 0.229 1085 S C 1.598 176.213 174.600 0.024 0.000 1.043 1085 S CA 1.875 60.084 58.200 0.014 0.000 1.038 1085 S CB -0.303 62.950 63.200 0.088 0.000 0.872 1085 S HN 0.747 nan 8.310 nan 0.000 0.456 1086 W N 1.935 123.264 121.300 0.048 0.000 2.387 1086 W HA -0.121 4.539 4.660 0.000 0.000 0.272 1086 W C 1.223 177.766 176.519 0.040 0.000 1.224 1086 W CA 0.867 58.236 57.345 0.040 0.000 1.210 1086 W CB -0.852 28.630 29.460 0.036 0.000 1.125 1086 W HN 0.411 nan 8.180 nan 0.000 0.572 1087 Q N 0.907 120.304 119.800 -0.672 0.000 2.311 1087 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 1087 Q C 2.704 178.573 176.000 -0.218 0.000 0.954 1087 Q CA 1.267 56.688 55.803 -0.637 0.000 0.885 1087 Q CB -0.309 27.969 28.738 -0.766 0.000 0.963 1087 Q HN 0.327 nan 8.270 nan 0.000 0.471 1088 A N 1.680 124.425 122.820 -0.124 0.000 1.883 1088 A HA -0.290 4.030 4.320 0.000 0.000 0.217 1088 A C 1.962 179.541 177.584 -0.009 0.000 1.186 1088 A CA 1.752 53.761 52.037 -0.047 0.000 0.624 1088 A CB -0.477 18.512 19.000 -0.019 0.000 0.822 1088 A HN 0.428 nan 8.150 nan 0.000 0.444 1089 E N -0.421 119.791 120.200 0.021 0.000 2.017 1089 E HA -0.146 4.204 4.350 0.000 0.000 0.193 1089 E C -0.484 176.132 176.600 0.026 0.000 0.997 1089 E CA 1.343 57.765 56.400 0.037 0.000 0.804 1089 E CB -0.571 29.168 29.700 0.065 0.000 0.757 1089 E HN 0.486 nan 8.360 nan 0.000 0.448 1090 P HA -0.129 nan 4.420 nan 0.000 0.215 1090 P C 1.658 178.942 177.300 -0.028 0.000 1.153 1090 P CA 1.065 64.170 63.100 0.008 0.000 0.853 1090 P CB -0.044 31.672 31.700 0.026 0.000 0.788 1091 V N 0.847 120.729 119.914 -0.053 0.000 2.490 1091 V HA -0.184 3.936 4.120 0.000 0.000 0.250 1091 V C 2.768 178.868 176.094 0.011 0.000 1.061 1091 V CA 1.982 64.263 62.300 -0.032 0.000 1.064 1091 V CB -1.668 30.155 31.823 -0.000 0.000 0.670 1091 V HN 0.106 nan 8.190 nan 0.000 0.461 1092 A N -0.729 122.098 122.820 0.012 0.000 2.125 1092 A HA -0.203 4.117 4.320 0.000 0.000 0.219 1092 A C 2.114 179.712 177.584 0.024 0.000 1.156 1092 A CA 1.429 53.480 52.037 0.023 0.000 0.671 1092 A CB -0.432 18.582 19.000 0.023 0.000 0.794 1092 A HN 0.625 nan 8.150 nan 0.000 0.459 1093 E N -1.236 118.974 120.200 0.017 0.000 2.204 1093 E HA -0.067 4.283 4.350 0.000 0.000 0.194 1093 E C 1.627 178.238 176.600 0.018 0.000 0.989 1093 E CA 1.146 57.555 56.400 0.015 0.000 0.824 1093 E CB 0.074 29.780 29.700 0.009 0.000 0.756 1093 E HN 0.425 nan 8.360 nan 0.000 0.477 1094 V N -0.490 119.439 119.914 0.024 0.000 3.359 1094 V HA 0.320 4.440 4.120 0.000 0.000 0.245 1094 V C 0.109 176.234 176.094 0.053 0.000 1.247 1094 V CA 0.395 62.714 62.300 0.033 0.000 1.145 1094 V CB 0.839 32.680 31.823 0.031 0.000 0.906 1094 V HN 0.113 nan 8.190 nan 0.000 0.464 1095 A N 0.597 123.453 122.820 0.060 0.000 2.409 1095 A HA 0.264 4.584 4.320 0.000 0.000 0.267 1095 A C 0.809 178.431 177.584 0.063 0.000 1.127 1095 A CA 0.228 52.309 52.037 0.073 0.000 0.795 1095 A CB -0.020 19.029 19.000 0.081 0.000 1.061 1095 A HN 0.536 nan 8.150 nan 0.000 0.502 1096 D N 1.567 122.008 120.400 0.069 0.000 2.234 1096 D HA 0.053 4.693 4.640 0.000 0.000 0.205 1096 D C 0.102 176.444 176.300 0.069 0.000 0.962 1096 D CA 1.401 55.441 54.000 0.066 0.000 0.855 1096 D CB 0.265 41.106 40.800 0.070 0.000 0.951 1096 D HN 0.568 nan 8.370 nan 0.000 0.500 1097 I N 1.532 122.140 120.570 0.063 0.000 2.478 1097 I HA 0.263 4.434 4.170 0.000 0.000 0.287 1097 I C -0.463 175.684 176.117 0.050 0.000 1.042 1097 I CA -0.593 60.742 61.300 0.060 0.000 1.067 1097 I CB 2.681 40.693 38.000 0.019 0.000 1.233 1097 I HN -0.303 nan 8.210 nan 0.000 0.431 1098 I N 5.751 126.350 120.570 0.048 0.000 2.325 1098 I HA 0.220 4.390 4.170 0.000 0.000 0.291 1098 I C 0.151 176.271 176.117 0.006 0.000 1.019 1098 I CA -0.257 61.059 61.300 0.027 0.000 1.302 1098 I CB 1.277 39.288 38.000 0.019 0.000 1.401 1098 I HN 0.608 nan 8.210 nan 0.000 0.485 1099 Q N 6.732 126.520 119.800 -0.020 0.000 2.243 1099 Q HA 0.427 4.768 4.340 0.000 0.000 0.252 1099 Q C -1.180 174.758 176.000 -0.104 0.000 0.909 1099 Q CA -0.659 55.111 55.803 -0.055 0.000 0.922 1099 Q CB 1.398 30.106 28.738 -0.050 0.000 1.215 1099 Q HN 0.490 nan 8.270 nan 0.000 0.427 1100 I N 6.180 126.688 120.570 -0.105 0.000 2.330 1100 I HA 0.354 4.524 4.170 0.000 0.000 0.289 1100 I C -2.221 173.809 176.117 -0.145 0.000 1.001 1100 I CA -2.647 58.584 61.300 -0.115 0.000 1.193 1100 I CB 0.952 38.911 38.000 -0.068 0.000 1.345 1100 I HN 0.566 nan 8.210 nan 0.000 0.461 1101 P HA 0.075 nan 4.420 nan 0.000 0.267 1101 P C 0.718 177.919 177.300 -0.165 0.000 1.200 1101 P CA 0.048 63.046 63.100 -0.169 0.000 0.772 1101 P CB 0.882 32.539 31.700 -0.071 0.000 0.855 1102 A N 2.556 125.193 122.820 -0.304 0.000 1.903 1102 A HA -0.249 4.071 4.320 0.000 0.000 0.219 1102 A C 1.704 179.220 177.584 -0.114 0.000 1.191 1102 A CA 1.893 53.729 52.037 -0.335 0.000 0.638 1102 A CB -1.731 16.942 19.000 -0.545 0.000 0.823 1102 A HN 0.517 nan 8.150 nan 0.000 0.451 1103 F N -0.394 119.587 119.950 0.052 0.000 2.365 1103 F HA 0.007 4.534 4.527 0.000 0.000 0.300 1103 F C 1.686 177.593 175.800 0.178 0.000 1.090 1103 F CA 0.653 58.773 58.000 0.201 0.000 1.408 1103 F CB -0.415 38.652 39.000 0.112 0.000 1.060 1103 F HN 0.107 nan 8.300 nan 0.000 0.534 1104 L N -0.585 120.788 121.223 0.250 0.000 2.667 1104 L HA 0.076 4.416 4.340 0.000 0.000 0.232 1104 L C 1.999 178.933 176.870 0.105 0.000 1.138 1104 L CA -0.019 54.912 54.840 0.152 0.000 0.921 1104 L CB -0.806 41.307 42.059 0.090 0.000 1.180 1104 L HN 0.253 nan 8.230 nan 0.000 0.487 1105 C N -1.211 118.157 119.300 0.113 0.000 2.413 1105 C HA -0.009 4.451 4.460 0.000 0.000 0.292 1105 C C 2.024 177.059 174.990 0.075 0.000 1.435 1105 C CA 0.535 59.586 59.018 0.054 0.000 1.791 1105 C CB -1.751 25.983 27.740 -0.009 0.000 1.784 1105 C HN 0.558 nan 8.230 nan 0.000 0.548 1106 G N -1.102 107.770 108.800 0.119 0.000 3.192 1106 G HA2 0.199 4.159 3.960 0.000 0.000 0.239 1106 G HA3 0.199 4.159 3.960 0.000 0.000 0.239 1106 G C 0.500 175.419 174.900 0.032 0.000 1.084 1106 G CA -0.111 45.033 45.100 0.074 0.000 0.784 1106 G HN 0.525 nan 8.290 nan 0.000 0.540 1107 Q N 1.440 121.262 119.800 0.036 0.000 2.381 1107 Q HA 0.166 4.506 4.340 0.000 0.000 0.243 1107 Q C 1.293 177.299 176.000 0.010 0.000 1.154 1107 Q CA 0.006 55.821 55.803 0.020 0.000 0.899 1107 Q CB 0.737 29.493 28.738 0.029 0.000 1.396 1107 Q HN 0.162 nan 8.270 nan 0.000 0.485 1108 T N 1.566 116.118 114.554 -0.003 0.000 2.653 1108 T HA -0.186 4.164 4.350 0.000 0.000 0.268 1108 T C 0.897 175.602 174.700 0.007 0.000 1.035 1108 T CA 1.784 63.877 62.100 -0.011 0.000 1.154 1108 T CB 0.091 68.939 68.868 -0.034 0.000 0.862 1108 T HN 0.473 nan 8.240 nan 0.000 0.441 1109 D N 0.571 120.981 120.400 0.016 0.000 2.144 1109 D HA 0.003 4.643 4.640 0.000 0.000 0.200 1109 D C 2.037 178.355 176.300 0.030 0.000 0.978 1109 D CA 0.456 54.475 54.000 0.031 0.000 0.833 1109 D CB -0.419 40.405 40.800 0.039 0.000 0.961 1109 D HN 0.202 nan 8.370 nan 0.000 0.470 1110 L N 0.572 121.807 121.223 0.021 0.000 2.056 1110 L HA -0.078 4.263 4.340 0.000 0.000 0.207 1110 L C 2.196 179.069 176.870 0.005 0.000 1.078 1110 L CA 1.212 56.055 54.840 0.006 0.000 0.749 1110 L CB -0.379 41.678 42.059 -0.003 0.000 0.901 1110 L HN -0.016 nan 8.230 nan 0.000 0.433 1111 L N -1.565 119.665 121.223 0.011 0.000 2.017 1111 L HA -0.236 4.105 4.340 0.000 0.000 0.208 1111 L C 2.414 179.304 176.870 0.033 0.000 1.073 1111 L CA 0.759 55.609 54.840 0.016 0.000 0.745 1111 L CB -0.651 41.416 42.059 0.014 0.000 0.894 1111 L HN 0.275 nan 8.230 nan 0.000 0.432 1112 L N -0.133 121.118 121.223 0.045 0.000 2.083 1112 L HA -0.135 4.205 4.340 0.000 0.000 0.209 1112 L C 2.722 179.626 176.870 0.056 0.000 1.083 1112 L CA 1.953 56.836 54.840 0.071 0.000 0.752 1112 L CB -1.281 40.830 42.059 0.087 0.000 0.899 1112 L HN 0.172 nan 8.230 nan 0.000 0.433 1113 A N -0.996 121.849 122.820 0.042 0.000 1.930 1113 A HA -0.080 4.240 4.320 0.000 0.000 0.217 1113 A C 2.471 180.070 177.584 0.025 0.000 1.175 1113 A CA 1.592 53.650 52.037 0.035 0.000 0.627 1113 A CB -0.714 18.303 19.000 0.027 0.000 0.815 1113 A HN 0.385 nan 8.150 nan 0.000 0.443 1114 A N -0.112 122.719 122.820 0.017 0.000 1.873 1114 A HA 0.231 4.551 4.320 0.000 0.000 0.215 1114 A C 2.507 180.108 177.584 0.028 0.000 1.186 1114 A CA 1.877 53.923 52.037 0.015 0.000 0.616 1114 A CB -1.035 17.969 19.000 0.007 0.000 0.823 1114 A HN 1.018 nan 8.150 nan 0.000 0.442 1115 A N 1.052 123.893 122.820 0.036 0.000 1.940 1115 A HA -0.194 4.126 4.320 0.000 0.000 0.219 1115 A C 2.055 179.659 177.584 0.033 0.000 1.176 1115 A CA 1.966 54.026 52.037 0.040 0.000 0.631 1115 A CB -0.562 18.470 19.000 0.053 0.000 0.814 1115 A HN 0.711 nan 8.150 nan 0.000 0.446 1116 K N 0.098 120.519 120.400 0.034 0.000 2.504 1116 K HA -0.069 4.252 4.320 0.000 0.000 0.195 1116 K C 1.406 178.020 176.600 0.024 0.000 1.036 1116 K CA 1.552 57.855 56.287 0.026 0.000 0.984 1116 K CB -0.697 31.821 32.500 0.029 0.000 0.788 1116 K HN 0.468 nan 8.250 nan 0.000 0.488 1117 T N -2.995 111.575 114.554 0.027 0.000 3.035 1117 T HA 0.125 4.475 4.350 0.000 0.000 0.268 1117 T C 1.653 176.369 174.700 0.025 0.000 1.109 1117 T CA 0.680 62.796 62.100 0.026 0.000 1.119 1117 T CB -0.250 68.633 68.868 0.026 0.000 0.900 1117 T HN 0.505 nan 8.240 nan 0.000 0.503 1118 G N 1.392 110.207 108.800 0.025 0.000 2.199 1118 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 1118 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 1118 G C 0.327 175.246 174.900 0.033 0.000 0.982 1118 G CA -0.071 45.044 45.100 0.025 0.000 0.632 1118 G HN 0.626 nan 8.290 nan 0.000 0.529 1119 R N 0.740 121.263 120.500 0.038 0.000 2.583 1119 R HA 0.725 5.065 4.340 0.000 0.000 0.268 1119 R C 0.850 177.187 176.300 0.062 0.000 1.101 1119 R CA 0.190 56.320 56.100 0.049 0.000 1.180 1119 R CB 0.111 30.440 30.300 0.049 0.000 1.128 1119 R HN 0.704 nan 8.270 nan 0.000 0.568 1120 A N 0.822 123.694 122.820 0.086 0.000 2.386 1120 A HA 0.417 4.737 4.320 0.000 0.000 0.248 1120 A C -0.319 177.341 177.584 0.126 0.000 1.082 1120 A CA -0.375 51.737 52.037 0.126 0.000 0.789 1120 A CB 0.585 19.713 19.000 0.212 0.000 1.025 1120 A HN 0.334 nan 8.150 nan 0.000 0.490 1121 V N 2.404 122.405 119.914 0.145 0.000 2.531 1121 V HA 0.362 4.483 4.120 0.000 0.000 0.301 1121 V C -0.524 175.675 176.094 0.175 0.000 1.034 1121 V CA -0.773 61.598 62.300 0.117 0.000 0.865 1121 V CB 1.737 33.600 31.823 0.067 0.000 0.995 1121 V HN 0.932 nan 8.190 nan 0.000 0.424 1122 N N 3.953 122.723 118.700 0.117 0.000 2.479 1122 N HA 0.471 5.211 4.740 0.000 0.000 0.261 1122 N C -1.129 174.384 175.510 0.004 0.000 0.979 1122 N CA -0.276 52.834 53.050 0.101 0.000 0.930 1122 N CB 1.792 40.284 38.487 0.009 0.000 1.172 1122 N HN 0.375 nan 8.380 nan 0.000 0.499 1123 V N 4.235 124.152 119.914 0.004 0.000 2.383 1123 V HA 0.344 4.464 4.120 0.000 0.000 0.275 1123 V C 0.326 176.355 176.094 -0.109 0.000 1.036 1123 V CA -0.829 61.439 62.300 -0.053 0.000 0.889 1123 V CB 0.970 32.775 31.823 -0.029 0.000 0.985 1123 V HN 0.475 nan 8.190 nan 0.000 0.459 1124 K N 3.908 124.199 120.400 -0.181 0.000 2.339 1124 K HA 0.193 4.513 4.320 0.000 0.000 0.286 1124 K C 0.080 176.534 176.600 -0.242 0.000 1.050 1124 K CA -0.332 55.800 56.287 -0.259 0.000 0.956 1124 K CB 0.925 33.209 32.500 -0.359 0.000 0.990 1124 K HN 0.632 nan 8.250 nan 0.000 0.475 1125 K N 1.761 122.017 120.400 -0.241 0.000 2.412 1125 K HA 0.058 4.378 4.320 0.000 0.000 0.284 1125 K C 0.319 176.678 176.600 -0.402 0.000 1.046 1125 K CA -0.090 56.036 56.287 -0.267 0.000 0.999 1125 K CB 0.366 32.732 32.500 -0.223 0.000 0.941 1125 K HN 0.703 nan 8.250 nan 0.000 0.474 1126 G N 3.271 111.735 108.800 -0.560 0.000 2.474 1126 G HA2 -0.109 3.851 3.960 0.000 0.000 0.233 1126 G HA3 -0.109 3.851 3.960 0.000 0.000 0.233 1126 G C 0.169 174.524 174.900 -0.909 0.000 1.278 1126 G CA -0.403 44.099 45.100 -0.997 0.000 0.861 1126 G HN 0.824 nan 8.290 nan 0.000 0.567 1127 Q N 0.626 120.045 119.800 -0.635 0.000 2.439 1127 Q HA -0.038 4.302 4.340 0.000 0.000 0.211 1127 Q C 1.629 177.507 176.000 -0.204 0.000 0.978 1127 Q CA 1.370 56.999 55.803 -0.291 0.000 0.897 1127 Q CB -0.175 28.530 28.738 -0.055 0.000 0.956 1127 Q HN 0.832 nan 8.270 nan 0.000 0.483 1128 F N -2.780 117.171 119.950 0.002 0.000 2.721 1128 F HA 0.332 4.859 4.527 0.000 0.000 0.301 1128 F C 0.312 176.081 175.800 -0.050 0.000 1.096 1128 F CA -0.900 57.097 58.000 -0.006 0.000 1.308 1128 F CB 0.119 39.133 39.000 0.022 0.000 1.086 1128 F HN -0.103 nan 8.300 nan 0.000 0.587 1129 L N 2.277 123.264 121.223 -0.392 0.000 2.292 1129 L HA 0.715 5.056 4.340 0.000 0.000 0.284 1129 L C 0.274 176.972 176.870 -0.287 0.000 1.065 1129 L CA -1.146 53.555 54.840 -0.232 0.000 0.806 1129 L CB 0.716 42.576 42.059 -0.332 0.000 1.175 1129 L HN 0.201 nan 8.230 nan 0.000 0.431 1130 A N 7.533 130.149 122.820 -0.340 0.000 2.407 1130 A HA 0.453 4.773 4.320 0.000 0.000 0.248 1130 A C -1.616 175.541 177.584 -0.713 0.000 1.082 1130 A CA -0.835 50.775 52.037 -0.711 0.000 0.785 1130 A CB -0.264 18.106 19.000 -1.051 0.000 1.020 1130 A HN 0.764 nan 8.150 nan 0.000 0.489 1131 P HA -0.171 nan 4.420 nan 0.000 0.218 1131 P C 0.976 178.291 177.300 0.026 0.000 1.149 1131 P CA 1.829 64.758 63.100 -0.284 0.000 0.817 1131 P CB -0.212 31.385 31.700 -0.171 0.000 0.785 1132 W N 0.638 122.067 121.300 0.216 0.000 2.525 1132 W HA 0.040 4.701 4.660 0.001 0.000 0.259 1132 W C 0.975 177.540 176.519 0.078 0.000 1.253 1132 W CA 0.568 58.095 57.345 0.304 0.000 1.262 1132 W CB -1.775 27.811 29.460 0.210 0.000 1.122 1132 W HN -0.144 nan 8.180 nan 0.000 0.607 1133 D N 0.835 121.225 120.400 -0.018 0.000 2.349 1133 D HA -0.071 4.570 4.640 0.000 0.000 0.224 1133 D C 1.867 178.094 176.300 -0.122 0.000 1.029 1133 D CA 1.577 55.547 54.000 -0.050 0.000 0.879 1133 D CB -0.198 40.573 40.800 -0.049 0.000 0.906 1133 D HN 0.358 nan 8.370 nan 0.000 0.528 1134 T N -2.086 112.414 114.554 -0.090 0.000 3.118 1134 T HA -0.020 4.330 4.350 0.000 0.000 0.260 1134 T C 1.695 176.165 174.700 -0.382 0.000 1.139 1134 T CA 0.244 62.287 62.100 -0.096 0.000 1.085 1134 T CB 0.307 69.242 68.868 0.111 0.000 0.934 1134 T HN 0.047 nan 8.240 nan 0.000 0.518 1135 K N 1.519 121.426 120.400 -0.821 0.000 2.026 1135 K HA -0.137 4.184 4.320 0.000 0.000 0.208 1135 K C 1.855 178.109 176.600 -0.578 0.000 1.048 1135 K CA 1.544 57.036 56.287 -1.324 0.000 0.929 1135 K CB -0.174 31.421 32.500 -1.508 0.000 0.713 1135 K HN 0.193 nan 8.250 nan 0.000 0.439 1136 N N 0.337 118.823 118.700 -0.358 0.000 2.396 1136 N HA -0.096 4.644 4.740 0.000 0.000 0.180 1136 N C 1.625 177.045 175.510 -0.151 0.000 1.028 1136 N CA 0.733 53.658 53.050 -0.208 0.000 0.893 1136 N CB -0.036 38.363 38.487 -0.146 0.000 0.967 1136 N HN 0.019 nan 8.380 nan 0.000 0.440 1137 V N 0.208 120.036 119.914 -0.144 0.000 2.358 1137 V HA -0.129 3.991 4.120 0.000 0.000 0.246 1137 V C 2.281 178.338 176.094 -0.061 0.000 1.047 1137 V CA 1.053 63.305 62.300 -0.080 0.000 1.035 1137 V CB -0.360 31.429 31.823 -0.057 0.000 0.658 1137 V HN 0.062 nan 8.190 nan 0.000 0.452 1138 V N -0.126 119.735 119.914 -0.087 0.000 2.453 1138 V HA -0.239 3.881 4.120 0.000 0.000 0.247 1138 V C 2.436 178.517 176.094 -0.021 0.000 1.048 1138 V CA 2.115 64.397 62.300 -0.030 0.000 1.049 1138 V CB -0.486 31.339 31.823 0.004 0.000 0.672 1138 V HN 0.651 nan 8.190 nan 0.000 0.457 1139 E N 0.373 120.534 120.200 -0.065 0.000 2.077 1139 E HA -0.262 4.088 4.350 0.000 0.000 0.193 1139 E C 2.261 178.875 176.600 0.023 0.000 0.989 1139 E CA 1.374 57.760 56.400 -0.023 0.000 0.800 1139 E CB -0.019 29.642 29.700 -0.067 0.000 0.746 1139 E HN 0.565 nan 8.360 nan 0.000 0.452 1140 K N 0.191 120.579 120.400 -0.021 0.000 2.057 1140 K HA -0.130 4.190 4.320 0.000 0.000 0.207 1140 K C 2.316 178.969 176.600 0.089 0.000 1.049 1140 K CA 1.130 57.412 56.287 -0.009 0.000 0.931 1140 K CB -0.117 32.354 32.500 -0.049 0.000 0.714 1140 K HN 0.221 nan 8.250 nan 0.000 0.440 1141 L N 1.085 122.343 121.223 0.059 0.000 2.046 1141 L HA -0.205 4.136 4.340 0.000 0.000 0.208 1141 L C 2.336 179.259 176.870 0.088 0.000 1.077 1141 L CA 1.392 56.273 54.840 0.068 0.000 0.747 1141 L CB -0.318 41.766 42.059 0.041 0.000 0.896 1141 L HN 0.156 nan 8.230 nan 0.000 0.432 1142 K N -0.475 119.978 120.400 0.087 0.000 2.057 1142 K HA -0.211 4.109 4.320 0.000 0.000 0.207 1142 K C 2.089 178.754 176.600 0.108 0.000 1.049 1142 K CA 1.548 57.881 56.287 0.078 0.000 0.931 1142 K CB -0.342 32.198 32.500 0.067 0.000 0.714 1142 K HN 0.102 nan 8.250 nan 0.000 0.440 1143 F N 1.388 121.334 119.950 -0.006 0.000 2.154 1143 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 1143 F C 1.812 177.612 175.800 -0.001 0.000 1.087 1143 F CA 1.711 59.709 58.000 -0.005 0.000 1.274 1143 F CB -0.238 38.757 39.000 -0.008 0.000 1.009 1143 F HN 0.005 nan 8.300 nan 0.000 0.485 1144 G N -1.305 107.640 108.800 0.242 0.000 3.088 1144 G HA2 0.311 4.271 3.960 0.000 0.000 0.212 1144 G HA3 0.311 4.271 3.960 0.000 0.000 0.212 1144 G C 1.243 176.165 174.900 0.037 0.000 1.173 1144 G CA 0.329 45.512 45.100 0.139 0.000 0.779 1144 G HN 0.939 nan 8.290 nan 0.000 0.540 1145 G N -1.354 107.452 108.800 0.009 0.000 2.179 1145 G HA2 0.105 4.065 3.960 0.000 0.000 0.220 1145 G HA3 0.105 4.065 3.960 0.000 0.000 0.220 1145 G C 0.559 175.466 174.900 0.012 0.000 0.990 1145 G CA 0.086 45.183 45.100 -0.005 0.000 0.646 1145 G HN 1.321 nan 8.290 nan 0.000 0.517 1146 A N 0.079 122.914 122.820 0.027 0.000 2.492 1146 A HA 0.673 4.993 4.320 0.000 0.000 0.254 1146 A C 1.082 178.674 177.584 0.014 0.000 1.091 1146 A CA 1.199 53.251 52.037 0.025 0.000 0.768 1146 A CB 0.327 19.346 19.000 0.033 0.000 1.028 1146 A HN 0.416 nan 8.150 nan 0.000 0.498 1147 K N 0.739 121.144 120.400 0.008 0.000 2.348 1147 K HA 0.104 4.424 4.320 0.000 0.000 0.194 1147 K C 0.332 176.918 176.600 -0.023 0.000 1.052 1147 K CA 0.486 56.771 56.287 -0.003 0.000 1.004 1147 K CB 0.599 33.100 32.500 0.001 0.000 0.873 1147 K HN 0.796 nan 8.250 nan 0.000 0.523 1148 E N 1.679 121.865 120.200 -0.024 0.000 2.186 1148 E HA 0.306 4.656 4.350 0.000 0.000 0.255 1148 E C -1.323 175.213 176.600 -0.105 0.000 0.881 1148 E CA -0.300 56.051 56.400 -0.082 0.000 0.752 1148 E CB 0.798 30.488 29.700 -0.016 0.000 1.176 1148 E HN 0.044 nan 8.360 nan 0.000 0.421 1149 I N 4.077 124.512 120.570 -0.225 0.000 2.509 1149 I HA 0.404 4.575 4.170 0.000 0.000 0.293 1149 I C -1.131 174.785 176.117 -0.335 0.000 1.020 1149 I CA -0.914 60.293 61.300 -0.154 0.000 1.088 1149 I CB 1.384 39.358 38.000 -0.044 0.000 1.267 1149 I HN 0.482 nan 8.210 nan 0.000 0.430 1150 Y N 5.064 125.369 120.300 0.008 0.000 2.536 1150 Y HA 0.670 5.221 4.550 0.001 0.000 0.347 1150 Y C -0.565 175.330 175.900 -0.010 0.000 1.000 1150 Y CA -0.869 57.228 58.100 -0.006 0.000 1.051 1150 Y CB 1.901 40.346 38.460 -0.024 0.000 1.259 1150 Y HN 0.247 nan 8.280 nan 0.000 0.468 1151 L N 2.140 123.453 121.223 0.151 0.000 2.356 1151 L HA 0.583 4.923 4.340 0.000 0.000 0.277 1151 L C -0.750 176.132 176.870 0.021 0.000 0.996 1151 L CA -0.561 54.319 54.840 0.067 0.000 0.822 1151 L CB 2.115 44.222 42.059 0.080 0.000 1.256 1151 L HN 0.649 nan 8.230 nan 0.000 0.413 1152 T N 1.267 115.785 114.554 -0.060 0.000 2.770 1152 T HA 0.206 4.556 4.350 0.000 0.000 0.283 1152 T C -0.311 174.289 174.700 -0.166 0.000 0.988 1152 T CA -0.428 61.595 62.100 -0.129 0.000 0.957 1152 T CB 1.475 70.198 68.868 -0.242 0.000 0.930 1152 T HN 0.396 nan 8.240 nan 0.000 0.443 1153 E N 2.882 123.011 120.200 -0.119 0.000 2.217 1153 E HA 0.227 4.577 4.350 0.000 0.000 0.279 1153 E C 0.493 176.966 176.600 -0.211 0.000 1.068 1153 E CA -0.459 55.869 56.400 -0.120 0.000 0.882 1153 E CB 0.401 30.110 29.700 0.015 0.000 1.039 1153 E HN 0.597 nan 8.360 nan 0.000 0.418 1154 R N 3.230 123.587 120.500 -0.238 0.000 2.642 1154 R HA 0.503 4.843 4.340 0.000 0.000 0.435 1154 R C 0.266 176.454 176.300 -0.188 0.000 1.046 1154 R CA -0.177 55.771 56.100 -0.253 0.000 1.103 1154 R CB 0.040 30.153 30.300 -0.312 0.000 1.425 1154 R HN 0.628 nan 8.270 nan 0.000 0.586 1155 G N -0.050 108.648 108.800 -0.170 0.000 2.707 1155 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 1155 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 1155 G C -0.870 173.938 174.900 -0.153 0.000 1.315 1155 G CA -0.423 44.589 45.100 -0.146 0.000 0.832 1155 G HN 0.241 nan 8.290 nan 0.000 0.573 1156 T N 0.523 115.009 114.554 -0.113 0.000 2.900 1156 T HA 0.642 4.993 4.350 0.000 0.000 0.295 1156 T C 0.313 175.021 174.700 0.014 0.000 1.044 1156 T CA -0.026 62.025 62.100 -0.081 0.000 0.995 1156 T CB 1.748 70.560 68.868 -0.093 0.000 1.072 1156 T HN 0.896 nan 8.240 nan 0.000 0.473 1157 T N 2.917 117.498 114.554 0.045 0.000 2.831 1157 T HA 0.175 4.525 4.350 0.000 0.000 0.291 1157 T C -0.766 174.028 174.700 0.156 0.000 0.981 1157 T CA 0.516 62.677 62.100 0.101 0.000 1.174 1157 T CB -0.493 68.437 68.868 0.104 0.000 0.929 1157 T HN 0.424 nan 8.240 nan 0.000 0.532 1158 F N 3.980 123.912 119.950 -0.030 0.000 2.676 1158 F HA 0.523 5.050 4.527 0.000 0.000 0.371 1158 F C 0.688 176.450 175.800 -0.064 0.000 1.141 1158 F CA 0.105 58.076 58.000 -0.049 0.000 1.133 1158 F CB -0.040 38.934 39.000 -0.043 0.000 1.376 1158 F HN 0.923 nan 8.300 nan 0.000 0.491 1159 G N 2.929 111.505 108.800 -0.374 0.000 2.645 1159 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 1159 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 1159 G C -1.339 173.400 174.900 -0.268 0.000 1.331 1159 G CA -0.383 44.449 45.100 -0.446 0.000 0.890 1159 G HN 0.526 nan 8.290 nan 0.000 0.572 1160 Y N 1.549 121.827 120.300 -0.037 0.000 2.310 1160 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 1160 Y C 1.464 177.381 175.900 0.029 0.000 1.151 1160 Y CA -0.411 57.692 58.100 0.004 0.000 1.195 1160 Y CB 0.992 39.451 38.460 -0.002 0.000 1.210 1160 Y HN 0.655 nan 8.280 nan 0.000 0.483 1161 N N 1.864 120.702 118.700 0.230 0.000 2.721 1161 N HA -0.324 4.416 4.740 0.000 0.000 0.249 1161 N C -0.828 174.765 175.510 0.137 0.000 1.072 1161 N CA 1.018 54.160 53.050 0.154 0.000 0.710 1161 N CB -1.100 37.462 38.487 0.126 0.000 0.993 1161 N HN 0.884 nan 8.380 nan 0.000 0.547 1162 N N -0.344 118.443 118.700 0.144 0.000 2.504 1162 N HA 0.509 5.249 4.740 0.000 0.000 0.268 1162 N C -1.500 174.103 175.510 0.155 0.000 1.184 1162 N CA -0.533 52.607 53.050 0.149 0.000 0.875 1162 N CB 1.567 40.167 38.487 0.190 0.000 1.630 1162 N HN -0.021 nan 8.380 nan 0.000 0.486 1163 L N 2.156 123.443 121.223 0.107 0.000 2.362 1163 L HA 0.679 5.020 4.340 0.000 0.000 0.271 1163 L C -0.624 176.233 176.870 -0.023 0.000 1.002 1163 L CA -0.989 53.886 54.840 0.058 0.000 0.818 1163 L CB 2.033 44.101 42.059 0.014 0.000 1.298 1163 L HN 0.272 nan 8.230 nan 0.000 0.420 1164 V N 3.047 122.901 119.914 -0.100 0.000 2.864 1164 V HA 0.566 4.686 4.120 0.000 0.000 0.314 1164 V C -0.714 175.245 176.094 -0.226 0.000 1.073 1164 V CA -0.497 61.642 62.300 -0.267 0.000 0.956 1164 V CB 2.596 34.060 31.823 -0.597 0.000 1.023 1164 V HN 0.414 nan 8.190 nan 0.000 0.435 1165 V N 4.750 124.509 119.914 -0.258 0.000 2.347 1165 V HA 0.382 4.502 4.120 0.000 0.000 0.280 1165 V C -0.410 175.422 176.094 -0.436 0.000 1.021 1165 V CA -0.480 61.591 62.300 -0.382 0.000 0.847 1165 V CB 1.453 32.952 31.823 -0.540 0.000 0.990 1165 V HN 0.919 nan 8.190 nan 0.000 0.444 1166 D N 4.017 124.201 120.400 -0.359 0.000 2.456 1166 D HA 0.252 4.892 4.640 0.000 0.000 0.219 1166 D C 0.707 176.860 176.300 -0.246 0.000 1.126 1166 D CA -0.374 53.495 54.000 -0.217 0.000 0.890 1166 D CB 0.514 41.230 40.800 -0.140 0.000 1.025 1166 D HN 0.399 nan 8.370 nan 0.000 0.511 1167 F N 1.842 121.751 119.950 -0.068 0.000 2.583 1167 F HA -0.029 4.498 4.527 0.000 0.000 0.297 1167 F C 2.228 178.000 175.800 -0.048 0.000 1.131 1167 F CA 0.488 58.445 58.000 -0.072 0.000 1.467 1167 F CB 0.052 38.993 39.000 -0.099 0.000 1.097 1167 F HN 0.276 nan 8.300 nan 0.000 0.586 1168 R N -0.290 120.263 120.500 0.088 0.000 2.189 1168 R HA -0.130 4.210 4.340 0.000 0.000 0.223 1168 R C 2.467 178.795 176.300 0.047 0.000 1.092 1168 R CA 1.267 57.412 56.100 0.075 0.000 0.989 1168 R CB -0.513 29.842 30.300 0.091 0.000 0.876 1168 R HN 0.339 nan 8.270 nan 0.000 0.457 1169 S N 0.559 116.256 115.700 -0.004 0.000 2.423 1169 S HA -0.101 4.369 4.470 0.000 0.000 0.231 1169 S C 1.859 176.442 174.600 -0.028 0.000 1.014 1169 S CA 0.665 58.846 58.200 -0.031 0.000 0.965 1169 S CB -0.111 63.030 63.200 -0.098 0.000 0.785 1169 S HN 0.067 nan 8.310 nan 0.000 0.495 1170 L N 2.793 124.012 121.223 -0.007 0.000 1.970 1170 L HA 0.035 4.375 4.340 0.000 0.000 0.212 1170 L C -0.425 176.409 176.870 -0.060 0.000 1.071 1170 L CA 1.974 56.807 54.840 -0.011 0.000 0.751 1170 L CB -1.591 40.491 42.059 0.039 0.000 0.889 1170 L HN 0.289 nan 8.230 nan 0.000 0.432 1171 P HA -0.115 nan 4.420 nan 0.000 0.223 1171 P C 1.988 179.199 177.300 -0.148 0.000 1.151 1171 P CA 1.423 64.468 63.100 -0.090 0.000 0.787 1171 P CB 0.131 31.802 31.700 -0.048 0.000 0.788 1172 I N -0.483 120.020 120.570 -0.111 0.000 2.193 1172 I HA -0.173 3.997 4.170 0.000 0.000 0.240 1172 I C 2.716 178.562 176.117 -0.452 0.000 1.084 1172 I CA 1.436 62.638 61.300 -0.164 0.000 1.365 1172 I CB -0.672 37.370 38.000 0.070 0.000 1.064 1172 I HN -0.188 nan 8.210 nan 0.000 0.410 1173 M N 0.176 119.610 119.600 -0.277 0.000 2.374 1173 M HA -0.154 4.326 4.480 0.000 0.000 0.264 1173 M C 2.090 178.064 176.300 -0.544 0.000 1.067 1173 M CA 1.143 56.236 55.300 -0.346 0.000 1.103 1173 M CB -0.439 32.150 32.600 -0.018 0.000 1.402 1173 M HN 0.004 nan 8.290 nan 0.000 0.444 1174 K N 1.232 121.403 120.400 -0.383 0.000 2.360 1174 K HA -0.126 4.194 4.320 0.000 0.000 0.201 1174 K C 1.656 178.027 176.600 -0.382 0.000 1.046 1174 K CA 1.399 57.512 56.287 -0.290 0.000 0.945 1174 K CB -0.183 32.201 32.500 -0.193 0.000 0.750 1174 K HN 0.415 nan 8.250 nan 0.000 0.464 1175 Q N -1.294 118.105 119.800 -0.670 0.000 2.226 1175 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 1175 Q C 0.566 176.363 176.000 -0.338 0.000 0.975 1175 Q CA 1.672 57.123 55.803 -0.587 0.000 0.866 1175 Q CB -0.040 28.181 28.738 -0.863 0.000 0.915 1175 Q HN 0.634 nan 8.270 nan 0.000 0.440 1176 W N -2.633 118.668 121.300 0.002 0.000 2.534 1176 W HA 0.701 5.361 4.660 -0.000 0.000 0.339 1176 W C -0.118 176.384 176.519 -0.028 0.000 0.961 1176 W CA -0.195 57.146 57.345 -0.007 0.000 1.545 1176 W CB 0.246 29.709 29.460 0.005 0.000 1.104 1176 W HN -0.116 nan 8.180 nan 0.000 0.538 1177 A N 0.640 123.493 122.820 0.054 0.000 2.566 1177 A HA 0.601 4.922 4.320 0.000 0.000 0.290 1177 A C -1.139 176.410 177.584 -0.059 0.000 1.071 1177 A CA -1.243 50.807 52.037 0.020 0.000 0.658 1177 A CB 0.913 19.973 19.000 0.100 0.000 1.285 1177 A HN 0.015 nan 8.150 nan 0.000 0.427 1178 K N 0.367 120.696 120.400 -0.119 0.000 2.270 1178 K HA 0.516 4.836 4.320 0.000 0.000 0.276 1178 K C -0.841 175.785 176.600 0.044 0.000 1.023 1178 K CA -0.190 56.050 56.287 -0.078 0.000 0.955 1178 K CB 1.271 33.655 32.500 -0.193 0.000 0.975 1178 K HN 0.379 nan 8.250 nan 0.000 0.471 1179 V N 4.900 124.841 119.914 0.045 0.000 2.435 1179 V HA 0.347 4.468 4.120 0.000 0.000 0.290 1179 V C -0.187 175.945 176.094 0.063 0.000 1.030 1179 V CA -0.859 61.473 62.300 0.053 0.000 0.881 1179 V CB 1.379 33.205 31.823 0.005 0.000 0.983 1179 V HN 0.585 nan 8.190 nan 0.000 0.445 1180 I N 4.255 124.859 120.570 0.058 0.000 2.474 1180 I HA 0.371 4.541 4.170 0.000 0.000 0.294 1180 I C -0.803 175.354 176.117 0.066 0.000 1.005 1180 I CA -0.831 60.482 61.300 0.022 0.000 1.113 1180 I CB 1.720 39.697 38.000 -0.038 0.000 1.289 1180 I HN 0.670 nan 8.210 nan 0.000 0.436 1181 Y N 5.055 125.362 120.300 0.013 0.000 2.335 1181 Y HA 0.308 4.858 4.550 0.000 0.000 0.339 1181 Y C 0.060 176.003 175.900 0.071 0.000 0.987 1181 Y CA -0.745 57.377 58.100 0.038 0.000 1.140 1181 Y CB 0.833 39.362 38.460 0.116 0.000 1.173 1181 Y HN 0.502 nan 8.280 nan 0.000 0.486 1182 D N 5.348 125.317 120.400 -0.718 0.000 2.422 1182 D HA 0.211 4.851 4.640 0.000 0.000 0.227 1182 D C 0.641 176.488 176.300 -0.755 0.000 1.190 1182 D CA 0.357 54.054 54.000 -0.504 0.000 0.905 1182 D CB 1.171 41.686 40.800 -0.476 0.000 1.034 1182 D HN 0.825 nan 8.370 nan 0.000 0.507 1183 A N 3.092 125.664 122.820 -0.414 0.000 2.067 1183 A HA -0.091 4.229 4.320 0.000 0.000 0.219 1183 A C 1.959 179.517 177.584 -0.045 0.000 1.158 1183 A CA 1.190 53.137 52.037 -0.150 0.000 0.661 1183 A CB -0.007 19.093 19.000 0.166 0.000 0.801 1183 A HN 0.552 nan 8.150 nan 0.000 0.452 1184 T N -0.978 113.533 114.554 -0.073 0.000 2.814 1184 T HA -0.020 4.330 4.350 0.000 0.000 0.254 1184 T C 1.624 176.172 174.700 -0.254 0.000 1.037 1184 T CA 1.636 63.635 62.100 -0.168 0.000 1.143 1184 T CB -0.375 68.325 68.868 -0.280 0.000 0.866 1184 T HN 0.725 nan 8.240 nan 0.000 0.431 1185 H N 0.613 119.648 119.070 -0.058 0.000 2.535 1185 H HA 0.272 4.828 4.556 0.000 0.000 0.273 1185 H C 2.323 177.592 175.328 -0.099 0.000 0.983 1185 H CA 0.570 56.564 56.048 -0.091 0.000 1.238 1185 H CB 0.027 29.689 29.762 -0.167 0.000 1.412 1185 H HN 0.161 nan 8.280 nan 0.000 0.562 1186 S N 0.181 115.860 115.700 -0.035 0.000 2.481 1186 S HA -0.081 4.389 4.470 0.000 0.000 0.231 1186 S C 1.995 176.616 174.600 0.035 0.000 0.996 1186 S CA 1.038 59.223 58.200 -0.025 0.000 0.942 1186 S CB 0.008 63.190 63.200 -0.029 0.000 0.768 1186 S HN 0.484 nan 8.310 nan 0.000 0.520 1187 V N -1.449 118.504 119.914 0.064 0.000 3.643 1187 V HA 0.285 4.405 4.120 0.000 0.000 0.280 1187 V C 0.355 176.506 176.094 0.096 0.000 1.351 1187 V CA -0.266 62.097 62.300 0.106 0.000 1.073 1187 V CB -0.426 31.509 31.823 0.187 0.000 0.863 1187 V HN 0.218 nan 8.190 nan 0.000 0.436 1188 Q N 1.349 121.188 119.800 0.066 0.000 2.337 1188 Q HA 0.391 4.731 4.340 0.000 0.000 0.270 1188 Q C -0.687 175.361 176.000 0.080 0.000 1.002 1188 Q CA 0.103 55.948 55.803 0.070 0.000 0.888 1188 Q CB 1.349 30.130 28.738 0.071 0.000 1.222 1188 Q HN 0.534 nan 8.270 nan 0.000 0.400 1189 L N 5.748 127.023 121.223 0.086 0.000 2.282 1189 L HA 0.305 4.645 4.340 0.000 0.000 0.287 1189 L C -2.037 174.888 176.870 0.092 0.000 1.075 1189 L CA -2.110 52.785 54.840 0.092 0.000 0.839 1189 L CB 0.280 42.395 42.059 0.093 0.000 1.219 1189 L HN 0.330 nan 8.230 nan 0.000 0.434 1190 P HA 0.073 nan 4.420 nan 0.000 0.266 1190 P C 0.522 177.883 177.300 0.102 0.000 1.186 1190 P CA 0.598 63.766 63.100 0.113 0.000 0.767 1190 P CB 0.560 32.341 31.700 0.135 0.000 0.820 1200 M N -1.593 118.099 119.600 0.153 0.000 2.023 1200 M HA 0.312 4.792 4.480 0.000 0.000 0.182 1200 M C 1.877 178.251 176.300 0.124 0.000 1.753 1200 M CA 0.266 55.690 55.300 0.207 0.000 0.945 1200 M CB 0.314 32.989 32.600 0.125 0.000 1.521 1200 M HN 0.200 nan 8.290 nan 0.000 0.599 1201 R N 2.260 122.779 120.500 0.031 0.000 2.134 1201 R HA -0.209 4.131 4.340 0.000 0.000 0.248 1201 R C 1.912 178.188 176.300 -0.041 0.000 1.143 1201 R CA 2.644 58.744 56.100 0.001 0.000 0.957 1201 R CB -0.552 29.736 30.300 -0.021 0.000 0.867 1201 R HN 0.589 nan 8.270 nan 0.000 0.441 1202 E N -0.627 119.461 120.200 -0.187 0.000 2.333 1202 E HA -0.213 4.137 4.350 0.000 0.000 0.198 1202 E C 1.284 177.685 176.600 -0.332 0.000 1.007 1202 E CA 1.215 57.432 56.400 -0.305 0.000 0.845 1202 E CB -0.302 29.101 29.700 -0.495 0.000 0.766 1202 E HN 0.563 nan 8.360 nan 0.000 0.507 1203 F N 0.540 120.538 119.950 0.080 0.000 2.749 1203 F HA 0.264 4.791 4.527 0.001 0.000 0.300 1203 F C 2.091 177.971 175.800 0.134 0.000 1.103 1203 F CA -0.382 57.673 58.000 0.091 0.000 1.342 1203 F CB 0.075 39.121 39.000 0.078 0.000 1.098 1203 F HN -0.111 nan 8.300 nan 0.000 0.586 1204 I N 0.020 120.750 120.570 0.266 0.000 2.099 1204 I HA -0.380 3.790 4.170 0.000 0.000 0.239 1204 I C 2.466 178.787 176.117 0.340 0.000 1.066 1204 I CA 1.886 63.343 61.300 0.260 0.000 1.324 1204 I CB -0.493 37.606 38.000 0.164 0.000 1.037 1204 I HN 0.176 nan 8.210 nan 0.000 0.401 1205 F N 2.379 122.392 119.950 0.106 0.000 2.102 1205 F HA -0.151 4.376 4.527 0.000 0.000 0.298 1205 F C -0.296 175.556 175.800 0.087 0.000 1.105 1205 F CA 1.041 59.092 58.000 0.084 0.000 1.239 1205 F CB -1.052 37.974 39.000 0.044 0.000 0.991 1205 F HN 0.023 nan 8.300 nan 0.000 0.474 1206 P HA -0.204 nan 4.420 nan 0.000 0.215 1206 P C 1.781 179.090 177.300 0.015 0.000 1.153 1206 P CA 1.641 64.719 63.100 -0.036 0.000 0.853 1206 P CB -0.284 31.451 31.700 0.059 0.000 0.788 1207 L N -1.299 120.017 121.223 0.156 0.000 2.217 1207 L HA -0.058 4.282 4.340 0.000 0.000 0.211 1207 L C 2.727 179.643 176.870 0.077 0.000 1.107 1207 L CA 0.774 55.713 54.840 0.164 0.000 0.783 1207 L CB -0.638 41.633 42.059 0.353 0.000 0.919 1207 L HN -0.103 nan 8.230 nan 0.000 0.442 1208 I N -0.148 120.558 120.570 0.227 0.000 2.315 1208 I HA -0.258 3.912 4.170 0.000 0.000 0.248 1208 I C 2.782 178.946 176.117 0.078 0.000 1.117 1208 I CA 1.076 62.529 61.300 0.256 0.000 1.404 1208 I CB -0.012 38.235 38.000 0.411 0.000 1.071 1208 I HN 0.213 nan 8.210 nan 0.000 0.419 1209 R N 0.583 121.089 120.500 0.009 0.000 2.081 1209 R HA -0.163 4.177 4.340 0.000 0.000 0.235 1209 R C 2.336 178.525 176.300 -0.185 0.000 1.131 1209 R CA 1.472 57.513 56.100 -0.097 0.000 0.960 1209 R CB -0.580 29.585 30.300 -0.225 0.000 0.856 1209 R HN 0.408 nan 8.270 nan 0.000 0.436 1210 A N 1.515 124.149 122.820 -0.310 0.000 1.902 1210 A HA -0.129 4.191 4.320 0.000 0.000 0.217 1210 A C 2.428 179.637 177.584 -0.624 0.000 1.181 1210 A CA 1.739 53.426 52.037 -0.582 0.000 0.623 1210 A CB -0.624 17.796 19.000 -0.967 0.000 0.818 1210 A HN 0.399 nan 8.150 nan 0.000 0.443 1211 A N -0.074 122.464 122.820 -0.471 0.000 1.877 1211 A HA -0.041 4.279 4.320 0.000 0.000 0.216 1211 A C 2.317 179.865 177.584 -0.060 0.000 1.186 1211 A CA 2.379 54.288 52.037 -0.212 0.000 0.620 1211 A CB -1.244 17.562 19.000 -0.322 0.000 0.822 1211 A HN 1.169 nan 8.150 nan 0.000 0.443 1212 V N -2.837 117.071 119.914 -0.011 0.000 2.667 1212 V HA 0.108 4.228 4.120 0.000 0.000 0.252 1212 V C 2.430 178.583 176.094 0.099 0.000 1.065 1212 V CA 1.556 63.895 62.300 0.065 0.000 1.083 1212 V CB -1.213 30.627 31.823 0.029 0.000 0.692 1212 V HN 0.486 nan 8.190 nan 0.000 0.468 1213 A N 0.398 123.222 122.820 0.008 0.000 1.929 1213 A HA 0.007 4.327 4.320 0.000 0.000 0.216 1213 A C 2.333 179.985 177.584 0.114 0.000 1.176 1213 A CA 1.852 53.921 52.037 0.053 0.000 0.628 1213 A CB -0.646 18.312 19.000 -0.070 0.000 0.816 1213 A HN 0.410 nan 8.150 nan 0.000 0.444 1214 V N -0.784 119.112 119.914 -0.029 0.000 2.323 1214 V HA 0.246 4.366 4.120 0.000 0.000 0.244 1214 V C 1.332 177.376 176.094 -0.083 0.000 1.041 1214 V CA 1.463 63.744 62.300 -0.031 0.000 1.025 1214 V CB -1.139 30.644 31.823 -0.067 0.000 0.656 1214 V HN 1.241 nan 8.190 nan 0.000 0.451 1215 G N -0.530 108.153 108.800 -0.196 0.000 3.400 1215 G HA2 0.101 4.061 3.960 0.000 0.000 0.679 1215 G HA3 0.101 4.061 3.960 0.000 0.000 0.679 1215 G C -0.774 173.949 174.900 -0.294 0.000 1.239 1215 G CA -0.656 44.063 45.100 -0.635 0.000 1.049 1215 G HN 1.006 nan 8.290 nan 0.000 0.539 1216 C N 0.233 119.464 119.300 -0.115 0.000 3.340 1216 C HA 0.886 5.347 4.460 0.000 0.000 0.333 1216 C C 0.541 175.585 174.990 0.090 0.000 1.464 1216 C CA -0.458 58.569 59.018 0.014 0.000 1.337 1216 C CB 1.816 29.620 27.740 0.108 0.000 1.740 1216 C HN 0.643 nan 8.230 nan 0.000 0.450 1217 D N 0.267 120.665 120.400 -0.004 0.000 2.349 1217 D HA 0.400 5.041 4.640 0.000 0.000 0.214 1217 D C 0.713 176.710 176.300 -0.506 0.000 1.063 1217 D CA 1.167 55.117 54.000 -0.082 0.000 0.847 1217 D CB 0.997 41.797 40.800 0.001 0.000 0.933 1217 D HN 1.087 nan 8.370 nan 0.000 0.513 1218 G N 0.256 108.675 108.800 -0.635 0.000 2.387 1218 G HA2 0.409 4.370 3.960 0.000 0.000 0.294 1218 G HA3 0.409 4.370 3.960 0.000 0.000 0.294 1218 G C -1.416 173.270 174.900 -0.358 0.000 1.509 1218 G CA -0.509 44.006 45.100 -0.975 0.000 0.806 1218 G HN 0.035 nan 8.290 nan 0.000 0.546 1219 V N -1.877 117.904 119.914 -0.221 0.000 2.914 1219 V HA 0.910 5.030 4.120 0.000 0.000 0.314 1219 V C -1.103 175.021 176.094 0.052 0.000 1.084 1219 V CA -1.272 61.077 62.300 0.082 0.000 0.963 1219 V CB 1.891 33.867 31.823 0.255 0.000 1.025 1219 V HN 1.265 nan 8.190 nan 0.000 0.432 1220 F N 4.481 124.373 119.950 -0.095 0.000 2.493 1220 F HA 0.897 5.424 4.527 0.000 0.000 0.329 1220 F C -0.609 175.130 175.800 -0.101 0.000 1.126 1220 F CA -1.137 56.793 58.000 -0.118 0.000 0.937 1220 F CB 1.864 40.780 39.000 -0.141 0.000 1.146 1220 F HN 0.631 nan 8.300 nan 0.000 0.442 1221 M N 5.481 124.887 119.600 -0.324 0.000 2.326 1221 M HA 0.330 4.811 4.480 0.000 0.000 0.292 1221 M C -1.111 174.980 176.300 -0.348 0.000 1.081 1221 M CA -0.597 54.584 55.300 -0.198 0.000 0.919 1221 M CB 2.669 35.210 32.600 -0.099 0.000 1.634 1221 M HN 0.508 nan 8.290 nan 0.000 0.451 1222 E N 1.427 121.498 120.200 -0.214 0.000 2.283 1222 E HA 0.466 4.816 4.350 0.000 0.000 0.278 1222 E C -0.651 175.879 176.600 -0.117 0.000 1.027 1222 E CA -0.265 56.022 56.400 -0.189 0.000 0.843 1222 E CB 2.041 31.680 29.700 -0.102 0.000 1.062 1222 E HN 0.481 nan 8.360 nan 0.000 0.401 1223 T N 2.024 116.517 114.554 -0.102 0.000 2.916 1223 T HA 0.246 4.597 4.350 0.000 0.000 0.305 1223 T C -1.738 172.979 174.700 0.029 0.000 1.119 1223 T CA -0.637 61.440 62.100 -0.039 0.000 1.008 1223 T CB 1.220 70.049 68.868 -0.065 0.000 1.129 1223 T HN 0.457 nan 8.240 nan 0.000 0.480 1224 H N 3.375 122.415 119.070 -0.050 0.000 2.974 1224 H HA 0.372 4.928 4.556 0.000 0.000 0.366 1224 H C -2.462 172.854 175.328 -0.020 0.000 1.155 1224 H CA -1.708 54.324 56.048 -0.027 0.000 1.186 1224 H CB 2.664 32.411 29.762 -0.024 0.000 1.799 1224 H HN 0.313 nan 8.280 nan 0.000 0.541 1225 P HA -0.121 nan 4.420 nan 0.000 0.215 1225 P C -0.717 176.691 177.300 0.181 0.000 1.157 1225 P CA 1.609 64.744 63.100 0.058 0.000 0.874 1225 P CB 0.376 32.053 31.700 -0.039 0.000 0.790 1226 E N -2.509 117.938 120.200 0.412 0.000 2.731 1226 E HA 0.164 4.514 4.350 0.000 0.000 0.248 1226 E C -2.253 174.335 176.600 -0.020 0.000 1.084 1226 E CA -1.715 54.786 56.400 0.167 0.000 0.776 1226 E CB 1.172 30.937 29.700 0.109 0.000 1.404 1226 E HN 0.053 nan 8.360 nan 0.000 0.395 1227 P HA -0.295 nan 4.420 nan 0.000 0.218 1227 P C 0.876 178.039 177.300 -0.229 0.000 1.154 1227 P CA 1.534 64.507 63.100 -0.212 0.000 0.872 1227 P CB 0.184 31.835 31.700 -0.080 0.000 0.790 1228 E N -0.127 119.996 120.200 -0.128 0.000 2.331 1228 E HA -0.179 4.171 4.350 0.000 0.000 0.199 1228 E C 1.143 177.674 176.600 -0.115 0.000 1.008 1228 E CA 1.252 57.594 56.400 -0.096 0.000 0.843 1228 E CB -0.776 28.893 29.700 -0.052 0.000 0.761 1228 E HN 0.330 nan 8.360 nan 0.000 0.507 1229 K N 0.164 120.461 120.400 -0.172 0.000 2.413 1229 K HA 0.378 4.698 4.320 0.000 0.000 0.204 1229 K C 0.098 176.560 176.600 -0.231 0.000 1.041 1229 K CA 0.076 56.277 56.287 -0.143 0.000 1.082 1229 K CB 1.044 33.512 32.500 -0.053 0.000 0.871 1229 K HN 0.129 nan 8.250 nan 0.000 0.535 1230 A N 1.096 123.663 122.820 -0.422 0.000 2.466 1230 A HA 0.120 4.441 4.320 0.000 0.000 0.238 1230 A C 0.977 178.450 177.584 -0.184 0.000 1.074 1230 A CA -0.053 51.738 52.037 -0.411 0.000 0.774 1230 A CB 0.145 18.880 19.000 -0.442 0.000 1.015 1230 A HN 0.292 nan 8.150 nan 0.000 0.498 1231 L N 1.067 122.197 121.223 -0.155 0.000 2.558 1231 L HA 0.101 4.441 4.340 0.000 0.000 0.225 1231 L C 0.733 177.608 176.870 0.009 0.000 1.128 1231 L CA 0.916 55.648 54.840 -0.179 0.000 0.868 1231 L CB -0.529 41.155 42.059 -0.626 0.000 1.006 1231 L HN 0.828 nan 8.230 nan 0.000 0.454 1232 S N -2.937 112.783 115.700 0.033 0.000 2.535 1232 S HA 0.323 4.793 4.470 0.000 0.000 0.272 1232 S C -0.451 174.175 174.600 0.044 0.000 1.149 1232 S CA -0.811 57.439 58.200 0.083 0.000 0.888 1232 S CB 1.953 65.250 63.200 0.161 0.000 1.110 1232 S HN 0.136 nan 8.310 nan 0.000 0.463 1233 D N 0.482 120.908 120.400 0.043 0.000 2.837 1233 D HA -0.191 4.449 4.640 0.000 0.000 0.230 1233 D C 1.322 177.607 176.300 -0.026 0.000 1.152 1233 D CA 1.234 55.245 54.000 0.018 0.000 0.736 1233 D CB -1.354 39.461 40.800 0.024 0.000 1.084 1233 D HN 0.921 nan 8.370 nan 0.000 0.429 1234 A N -0.419 122.374 122.820 -0.044 0.000 1.917 1234 A HA -0.240 4.080 4.320 0.000 0.000 0.219 1234 A C 2.359 179.906 177.584 -0.062 0.000 1.182 1234 A CA 2.173 54.158 52.037 -0.088 0.000 0.633 1234 A CB -0.347 18.599 19.000 -0.090 0.000 0.819 1234 A HN 0.338 nan 8.150 nan 0.000 0.448 1235 S N -0.850 114.831 115.700 -0.032 0.000 2.423 1235 S HA -0.086 4.384 4.470 0.000 0.000 0.231 1235 S C 1.833 176.422 174.600 -0.018 0.000 1.014 1235 S CA 1.716 59.904 58.200 -0.019 0.000 0.965 1235 S CB -0.305 62.895 63.200 0.001 0.000 0.785 1235 S HN 0.916 nan 8.310 nan 0.000 0.495 1236 T N -1.228 113.310 114.554 -0.027 0.000 3.010 1236 T HA 0.238 4.588 4.350 0.000 0.000 0.257 1236 T C 0.332 175.001 174.700 -0.052 0.000 1.020 1236 T CA -0.329 61.751 62.100 -0.034 0.000 0.938 1236 T CB 0.013 68.852 68.868 -0.048 0.000 1.049 1236 T HN 0.165 nan 8.240 nan 0.000 0.522 1237 Q N 1.342 121.111 119.800 -0.052 0.000 2.313 1237 Q HA 0.380 4.721 4.340 0.000 0.000 0.266 1237 Q C -0.736 175.247 176.000 -0.029 0.000 0.989 1237 Q CA -0.560 55.216 55.803 -0.044 0.000 0.890 1237 Q CB 1.310 30.034 28.738 -0.023 0.000 1.200 1237 Q HN 0.305 nan 8.270 nan 0.000 0.396 1238 L N 5.463 126.668 121.223 -0.030 0.000 2.416 1238 L HA 0.213 4.554 4.340 0.000 0.000 0.272 1238 L C -2.333 174.531 176.870 -0.010 0.000 1.161 1238 L CA -1.344 53.480 54.840 -0.027 0.000 0.845 1238 L CB 0.515 42.548 42.059 -0.043 0.000 1.119 1238 L HN 0.391 nan 8.230 nan 0.000 0.464 1239 P HA -0.040 nan 4.420 nan 0.000 0.267 1239 P C 0.392 177.690 177.300 -0.002 0.000 1.205 1239 P CA -0.157 62.946 63.100 0.006 0.000 0.765 1239 P CB 0.634 32.331 31.700 -0.004 0.000 0.828 1240 L N 4.717 125.945 121.223 0.009 0.000 2.081 1240 L HA -0.219 4.121 4.340 0.000 0.000 0.212 1240 L C 1.962 178.823 176.870 -0.015 0.000 1.080 1240 L CA 2.436 57.270 54.840 -0.010 0.000 0.754 1240 L CB -1.420 40.630 42.059 -0.015 0.000 0.893 1240 L HN 0.386 nan 8.230 nan 0.000 0.433 1241 S N -2.026 113.667 115.700 -0.011 0.000 2.507 1241 S HA -0.177 4.293 4.470 0.000 0.000 0.235 1241 S C 1.743 176.333 174.600 -0.017 0.000 0.988 1241 S CA 0.938 59.131 58.200 -0.012 0.000 0.944 1241 S CB -0.454 62.740 63.200 -0.009 0.000 0.762 1241 S HN 0.706 nan 8.310 nan 0.000 0.526 1242 Q N -0.307 119.475 119.800 -0.030 0.000 2.408 1242 Q HA 0.292 4.632 4.340 0.000 0.000 0.205 1242 Q C 1.748 177.706 176.000 -0.070 0.000 0.919 1242 Q CA 0.044 55.812 55.803 -0.057 0.000 0.932 1242 Q CB -0.127 28.565 28.738 -0.076 0.000 1.058 1242 Q HN 0.445 nan 8.270 nan 0.000 0.517 1243 L N 1.619 122.819 121.223 -0.038 0.000 2.012 1243 L HA -0.260 4.081 4.340 0.000 0.000 0.210 1243 L C 2.243 179.124 176.870 0.018 0.000 1.073 1243 L CA 2.100 56.928 54.840 -0.019 0.000 0.748 1243 L CB -0.391 41.673 42.059 0.008 0.000 0.891 1243 L HN 0.246 nan 8.230 nan 0.000 0.431 1244 E N -1.171 119.073 120.200 0.073 0.000 2.058 1244 E HA -0.215 4.135 4.350 0.000 0.000 0.194 1244 E C 2.079 178.761 176.600 0.138 0.000 0.997 1244 E CA 1.349 57.865 56.400 0.193 0.000 0.801 1244 E CB -0.556 29.246 29.700 0.171 0.000 0.746 1244 E HN 0.577 nan 8.360 nan 0.000 0.450 1245 G N 1.170 109.989 108.800 0.032 0.000 2.408 1245 G HA2 -0.182 3.779 3.960 0.000 0.000 0.217 1245 G HA3 -0.182 3.779 3.960 0.000 0.000 0.217 1245 G C 1.554 176.384 174.900 -0.117 0.000 1.150 1245 G CA 0.718 45.810 45.100 -0.013 0.000 0.776 1245 G HN 0.224 nan 8.290 nan 0.000 0.542 1246 I N 1.026 121.462 120.570 -0.223 0.000 2.179 1246 I HA -0.081 4.090 4.170 0.000 0.000 0.242 1246 I C 2.792 178.812 176.117 -0.162 0.000 1.088 1246 I CA 0.885 61.977 61.300 -0.348 0.000 1.357 1246 I CB -0.929 36.872 38.000 -0.331 0.000 1.051 1246 I HN 0.179 nan 8.210 nan 0.000 0.409 1247 I N 0.696 121.171 120.570 -0.158 0.000 2.179 1247 I HA -0.300 3.870 4.170 0.000 0.000 0.242 1247 I C 2.611 178.501 176.117 -0.378 0.000 1.088 1247 I CA 1.412 62.539 61.300 -0.289 0.000 1.357 1247 I CB -0.359 37.377 38.000 -0.440 0.000 1.051 1247 I HN 0.189 nan 8.210 nan 0.000 0.409 1248 E N 1.653 121.699 120.200 -0.257 0.000 2.058 1248 E HA -0.244 4.106 4.350 0.000 0.000 0.194 1248 E C 2.074 178.660 176.600 -0.022 0.000 0.997 1248 E CA 1.976 58.343 56.400 -0.055 0.000 0.801 1248 E CB -0.244 29.565 29.700 0.182 0.000 0.746 1248 E HN 0.421 nan 8.360 nan 0.000 0.450 1249 A N 1.183 124.017 122.820 0.023 0.000 1.902 1249 A HA -0.124 4.196 4.320 0.000 0.000 0.217 1249 A C 2.403 180.019 177.584 0.055 0.000 1.181 1249 A CA 1.767 53.868 52.037 0.107 0.000 0.623 1249 A CB -1.023 18.175 19.000 0.329 0.000 0.818 1249 A HN 0.556 nan 8.150 nan 0.000 0.443 1250 I N -2.935 117.640 120.570 0.009 0.000 2.546 1250 I HA -0.093 4.077 4.170 0.000 0.000 0.255 1250 I C 2.008 178.003 176.117 -0.204 0.000 1.163 1250 I CA 1.079 62.345 61.300 -0.057 0.000 1.457 1250 I CB -0.439 37.551 38.000 -0.017 0.000 1.092 1250 I HN 0.187 nan 8.210 nan 0.000 0.434 1251 L N 1.143 122.229 121.223 -0.228 0.000 2.093 1251 L HA -0.106 4.235 4.340 0.000 0.000 0.208 1251 L C 2.656 179.444 176.870 -0.136 0.000 1.085 1251 L CA 1.384 56.077 54.840 -0.246 0.000 0.755 1251 L CB -0.498 41.445 42.059 -0.193 0.000 0.904 1251 L HN 0.271 nan 8.230 nan 0.000 0.435 1252 E N 0.352 120.508 120.200 -0.073 0.000 2.047 1252 E HA -0.196 4.154 4.350 0.000 0.000 0.191 1252 E C 2.276 178.845 176.600 -0.051 0.000 0.987 1252 E CA 1.185 57.562 56.400 -0.038 0.000 0.799 1252 E CB -0.065 29.635 29.700 -0.001 0.000 0.752 1252 E HN 0.450 nan 8.360 nan 0.000 0.449 1253 I N 0.837 121.377 120.570 -0.050 0.000 2.315 1253 I HA -0.250 3.920 4.170 0.000 0.000 0.248 1253 I C 2.700 178.782 176.117 -0.059 0.000 1.117 1253 I CA 0.864 62.136 61.300 -0.048 0.000 1.404 1253 I CB -0.199 37.778 38.000 -0.039 0.000 1.071 1253 I HN 0.039 nan 8.210 nan 0.000 0.419 1254 R N 1.154 121.596 120.500 -0.096 0.000 2.073 1254 R HA -0.257 4.083 4.340 0.000 0.000 0.234 1254 R C 2.250 178.475 176.300 -0.124 0.000 1.134 1254 R CA 2.020 58.068 56.100 -0.086 0.000 0.952 1254 R CB -0.151 29.998 30.300 -0.251 0.000 0.850 1254 R HN 0.205 nan 8.270 nan 0.000 0.433 1255 E N 0.115 120.241 120.200 -0.124 0.000 2.051 1255 E HA -0.164 4.186 4.350 0.000 0.000 0.192 1255 E C 1.819 178.333 176.600 -0.144 0.000 0.991 1255 E CA 1.595 57.921 56.400 -0.123 0.000 0.799 1255 E CB -0.418 29.233 29.700 -0.081 0.000 0.748 1255 E HN 0.213 nan 8.360 nan 0.000 0.449 1256 V N -0.082 119.770 119.914 -0.103 0.000 2.548 1256 V HA -0.060 4.060 4.120 0.000 0.000 0.249 1256 V C 1.976 178.023 176.094 -0.079 0.000 1.055 1256 V CA 1.939 64.193 62.300 -0.077 0.000 1.065 1256 V CB -0.338 31.466 31.823 -0.030 0.000 0.681 1256 V HN 0.437 nan 8.190 nan 0.000 0.462 1257 A N -0.066 122.683 122.820 -0.118 0.000 2.072 1257 A HA -0.045 4.276 4.320 0.000 0.000 0.216 1257 A C 2.460 179.717 177.584 -0.545 0.000 1.156 1257 A CA 1.439 53.406 52.037 -0.117 0.000 0.701 1257 A CB -0.629 18.362 19.000 -0.015 0.000 0.816 1257 A HN 0.802 nan 8.150 nan 0.000 0.458 1258 S N 1.852 117.066 115.700 -0.810 0.000 2.374 1258 S HA -0.319 4.151 4.470 0.000 0.000 0.227 1258 S C 1.872 176.020 174.600 -0.753 0.000 1.037 1258 S CA 1.744 59.222 58.200 -1.202 0.000 1.024 1258 S CB -0.677 62.197 63.200 -0.543 0.000 0.861 1258 S HN 0.789 nan 8.310 nan 0.000 0.456 1259 K N 0.369 120.421 120.400 -0.580 0.000 2.360 1259 K HA -0.094 4.226 4.320 0.000 0.000 0.201 1259 K C 1.096 177.362 176.600 -0.556 0.000 1.046 1259 K CA 1.309 57.261 56.287 -0.558 0.000 0.945 1259 K CB -0.532 31.563 32.500 -0.675 0.000 0.750 1259 K HN 0.614 nan 8.250 nan 0.000 0.464 1260 Y N 0.067 120.247 120.300 -0.199 0.000 2.458 1260 Y HA 0.187 4.737 4.550 0.000 0.000 0.256 1260 Y C 0.040 175.976 175.900 0.060 0.000 1.159 1260 Y CA -1.033 57.026 58.100 -0.069 0.000 1.261 1260 Y CB 0.127 38.550 38.460 -0.062 0.000 1.119 1260 Y HN -0.084 nan 8.280 nan 0.000 0.524 1261 Y N 2.375 122.722 120.300 0.079 0.000 2.721 1261 Y HA -0.017 4.533 4.550 0.000 0.000 0.329 1261 Y C 0.536 176.458 175.900 0.036 0.000 1.211 1261 Y CA -0.759 57.371 58.100 0.050 0.000 1.512 1261 Y CB 0.366 38.842 38.460 0.027 0.000 1.249 1261 Y HN 0.099 nan 8.280 nan 0.000 0.549 1262 E N 1.585 121.896 120.200 0.186 0.000 2.390 1262 E HA 0.083 4.434 4.350 0.000 0.000 0.261 1262 E C -0.406 176.233 176.600 0.065 0.000 1.076 1262 E CA -0.048 56.410 56.400 0.098 0.000 0.905 1262 E CB 0.511 30.246 29.700 0.059 0.000 0.984 1262 E HN 0.388 nan 8.360 nan 0.000 0.427 1263 T N 3.204 117.785 114.554 0.044 0.000 2.729 1263 T HA 0.350 4.700 4.350 0.000 0.000 0.296 1263 T C 0.411 175.112 174.700 0.001 0.000 0.928 1263 T CA -0.584 61.531 62.100 0.024 0.000 1.045 1263 T CB -0.337 68.544 68.868 0.022 0.000 0.902 1263 T HN 0.302 nan 8.240 nan 0.000 0.500 1264 I N 0.000 120.559 120.570 -0.019 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1264 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494